REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b4k_1_B DATA FIRST_RESID 50 DATA SEQUENCE HDPLSVQTGS DIPASVHMPT DQQRDYIKRE VMVPMRDGVK LYTVIVIPKN DATA SEQUENCE ARNAPILLTR TPYNAKGRAN RVPNALTMRE VLPQGDDVFV EGGYIRVFQD DATA SEQUENCE IRGKYGSQGD YVMTRPPHGP LNPTKTDETT DAWDTVDWLV HNVPESNGRV DATA SEQUENCE GMTGSSYEGF TVVMALLDPH PALKVAAPES PMVDGWMGDD WFHYGAFRQG DATA SEQUENCE AFDYFVSQMT ARGGGNDIPR RDADDYTNFL KAGSAGSFAT QAGLDQYPFW DATA SEQUENCE QRMHAHPAYD AFWQGQALDK ILAQRKPTVP MLWEQGLWDQ EDMWGAIHAW DATA SEQUENCE QALKDADVKA PNTLVMGPWR HSGVNYNGST LGPLEFEGDT AHQYRRDVFR DATA SEQUENCE PFFDEYLKPG SASVHLPDAI IYNTGDQKWD YYRSWPSVCE SNCTGGLTPL DATA SEQUENCE YLADGHGLSF THPAADGADS YVSDPAHPVP FISRPFAFAQ SSRWKPWLVQ DATA SEQUENCE DQREAESRPD VVTYETEVLD EPVRVSGVPV ADLFAATSGT DSDWVVKLID DATA SEQUENCE VQPAMTPDDP KMGGYELPVS MDIFRGRYRK DFAKPEALQP DATLHYHFTL DATA SEQUENCE PAVNHVFAKG HRIMVQIQSS WFPLYDRNPQ KFVPNIFDAK PADYTVATQS DATA SEQUENCE IHHGGKEATS ILLPVVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 50 H HA 0.000 nan 4.556 nan 0.000 0.296 50 H C 0.000 175.329 175.328 0.002 0.000 0.993 50 H CA 0.000 56.049 56.048 0.002 0.000 1.023 50 H CB 0.000 29.763 29.762 0.002 0.000 1.292 51 D N 3.998 124.496 120.400 0.164 0.000 2.363 51 D HA 0.083 4.723 4.640 0.000 0.000 0.263 51 D C -1.157 175.229 176.300 0.143 0.000 1.258 51 D CA -1.886 52.178 54.000 0.106 0.000 0.907 51 D CB 1.255 42.092 40.800 0.062 0.000 1.107 51 D HN 0.289 nan 8.370 nan 0.000 0.495 52 P HA -0.095 nan 4.420 nan 0.000 0.219 52 P C 1.327 178.666 177.300 0.064 0.000 1.150 52 P CA 0.662 63.841 63.100 0.132 0.000 0.814 52 P CB 0.210 31.972 31.700 0.104 0.000 0.787 53 L N -1.051 120.200 121.223 0.046 0.000 2.650 53 L HA 0.089 4.429 4.340 0.000 0.000 0.235 53 L C 1.364 178.246 176.870 0.020 0.000 1.149 53 L CA 0.649 55.505 54.840 0.028 0.000 0.887 53 L CB -0.488 41.585 42.059 0.022 0.000 1.021 53 L HN -0.013 nan 8.230 nan 0.000 0.441 54 S N -1.875 113.837 115.700 0.021 0.000 2.617 54 S HA 0.178 4.648 4.470 0.000 0.000 0.278 54 S C 0.123 174.719 174.600 -0.006 0.000 1.082 54 S CA -0.209 57.996 58.200 0.009 0.000 1.228 54 S CB 1.484 64.692 63.200 0.013 0.000 1.130 54 S HN -0.022 nan 8.310 nan 0.000 0.621 55 V N 2.702 122.611 119.914 -0.009 0.000 2.525 55 V HA 0.581 4.701 4.120 0.000 0.000 0.299 55 V C -1.054 174.977 176.094 -0.104 0.000 1.034 55 V CA -0.447 61.811 62.300 -0.070 0.000 0.863 55 V CB 1.766 33.523 31.823 -0.109 0.000 0.999 55 V HN 0.261 nan 8.190 nan 0.000 0.423 56 Q N 3.035 122.773 119.800 -0.104 0.000 2.341 56 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 56 Q C 0.367 176.295 176.000 -0.119 0.000 1.013 56 Q CA -0.128 55.622 55.803 -0.087 0.000 0.798 56 Q CB 1.896 30.612 28.738 -0.037 0.000 1.253 56 Q HN 0.800 nan 8.270 nan 0.000 0.457 57 T N 0.172 114.640 114.554 -0.144 0.000 3.044 57 T HA 0.401 4.751 4.350 0.000 0.000 0.260 57 T C 0.797 175.473 174.700 -0.040 0.000 1.019 57 T CA 0.148 62.181 62.100 -0.113 0.000 0.921 57 T CB 0.628 69.397 68.868 -0.165 0.000 1.053 57 T HN 0.506 nan 8.240 nan 0.000 0.533 58 G N 1.487 110.276 108.800 -0.018 0.000 2.882 58 G HA2 0.517 4.477 3.960 0.000 0.000 0.164 58 G HA3 0.517 4.477 3.960 0.000 0.000 0.164 58 G C -0.693 174.205 174.900 -0.004 0.000 1.429 58 G CA -0.367 44.734 45.100 0.003 0.000 1.059 58 G HN 0.403 nan 8.290 nan 0.000 0.581 59 S N -1.005 114.696 115.700 0.002 0.000 2.502 59 S HA 0.319 4.789 4.470 0.000 0.000 0.304 59 S C 0.095 174.695 174.600 0.000 0.000 1.097 59 S CA -0.526 57.674 58.200 -0.001 0.000 1.045 59 S CB 1.753 64.953 63.200 -0.000 0.000 1.019 59 S HN 0.329 nan 8.310 nan 0.000 0.481 60 D N 3.002 123.401 120.400 -0.002 0.000 2.351 60 D HA 0.063 4.703 4.640 0.000 0.000 0.216 60 D C 0.240 176.540 176.300 0.000 0.000 0.968 60 D CA 0.853 54.853 54.000 -0.001 0.000 0.899 60 D CB -0.031 40.768 40.800 -0.002 0.000 0.907 60 D HN 0.603 nan 8.370 nan 0.000 0.514 61 I N 2.149 122.718 120.570 -0.001 0.000 2.312 61 I HA 0.142 4.312 4.170 0.000 0.000 0.291 61 I C -2.042 174.074 176.117 -0.002 0.000 1.031 61 I CA -1.917 59.382 61.300 -0.002 0.000 1.293 61 I CB 1.193 39.191 38.000 -0.003 0.000 1.403 61 I HN -0.311 nan 8.210 nan 0.000 0.484 62 P HA 0.007 nan 4.420 nan 0.000 0.266 62 P C 0.438 177.732 177.300 -0.009 0.000 1.195 62 P CA -0.056 63.042 63.100 -0.003 0.000 0.768 62 P CB 0.884 32.580 31.700 -0.006 0.000 0.838 63 A N 2.012 124.828 122.820 -0.007 0.000 2.019 63 A HA 0.011 4.331 4.320 0.000 0.000 0.219 63 A C 1.157 178.726 177.584 -0.025 0.000 1.164 63 A CA 1.883 53.914 52.037 -0.010 0.000 0.644 63 A CB -0.522 18.476 19.000 -0.003 0.000 0.805 63 A HN 0.635 nan 8.150 nan 0.000 0.449 64 S N -2.019 113.658 115.700 -0.038 0.000 2.720 64 S HA 0.650 5.120 4.470 0.000 0.000 0.287 64 S C -1.123 173.421 174.600 -0.094 0.000 1.168 64 S CA 0.030 58.181 58.200 -0.082 0.000 0.832 64 S CB 1.556 64.692 63.200 -0.107 0.000 1.166 64 S HN 1.186 nan 8.310 nan 0.000 0.493 65 V N 0.129 119.940 119.914 -0.172 0.000 2.655 65 V HA 0.595 4.715 4.120 0.000 0.000 0.301 65 V C -1.482 174.491 176.094 -0.203 0.000 1.082 65 V CA -0.599 61.626 62.300 -0.125 0.000 0.899 65 V CB 0.850 32.635 31.823 -0.063 0.000 1.014 65 V HN 1.066 nan 8.190 nan 0.000 0.429 66 H N 4.003 123.077 119.070 0.007 0.000 2.675 66 H HA 0.572 5.128 4.556 0.000 0.000 0.258 66 H C -0.331 174.998 175.328 0.002 0.000 1.271 66 H CA -0.546 55.505 56.048 0.005 0.000 1.462 66 H CB 1.466 31.230 29.762 0.004 0.000 1.467 66 H HN 0.715 nan 8.280 nan 0.000 0.501 67 M N 3.805 123.474 119.600 0.115 0.000 2.188 67 M HA 0.122 4.602 4.480 0.000 0.000 0.354 67 M C -1.575 174.754 176.300 0.048 0.000 1.342 67 M CA -1.621 53.718 55.300 0.064 0.000 1.117 67 M CB 1.092 33.716 32.600 0.040 0.000 1.670 67 M HN 0.364 nan 8.290 nan 0.000 0.466 68 P HA -0.059 nan 4.420 nan 0.000 0.230 68 P C 0.880 178.180 177.300 -0.001 0.000 1.158 68 P CA 0.919 64.025 63.100 0.010 0.000 0.769 68 P CB -0.294 31.411 31.700 0.008 0.000 0.807 69 T N -2.761 111.795 114.554 0.004 0.000 2.803 69 T HA -0.189 4.161 4.350 0.000 0.000 0.269 69 T C 1.202 175.884 174.700 -0.029 0.000 1.052 69 T CA 1.460 63.557 62.100 -0.005 0.000 1.136 69 T CB -1.146 67.727 68.868 0.008 0.000 0.864 69 T HN 0.069 nan 8.240 nan 0.000 0.467 70 D N 1.609 121.990 120.400 -0.031 0.000 2.190 70 D HA -0.114 4.526 4.640 0.000 0.000 0.200 70 D C 2.379 178.622 176.300 -0.096 0.000 0.992 70 D CA 0.990 54.948 54.000 -0.071 0.000 0.854 70 D CB -0.242 40.537 40.800 -0.035 0.000 0.936 70 D HN 0.466 nan 8.370 nan 0.000 0.462 71 Q N -0.019 119.745 119.800 -0.060 0.000 2.212 71 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 71 Q C 1.921 177.889 176.000 -0.053 0.000 0.950 71 Q CA 0.494 56.263 55.803 -0.056 0.000 0.863 71 Q CB -0.265 28.450 28.738 -0.037 0.000 0.944 71 Q HN 0.462 nan 8.270 nan 0.000 0.465 72 Q N 0.694 120.469 119.800 -0.042 0.000 2.369 72 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 72 Q C 0.227 176.208 176.000 -0.031 0.000 0.963 72 Q CA 0.163 55.951 55.803 -0.026 0.000 0.894 72 Q CB 0.344 29.076 28.738 -0.010 0.000 0.965 72 Q HN 0.265 nan 8.270 nan 0.000 0.475 73 R N 1.069 121.520 120.500 -0.082 0.000 2.822 73 R HA -0.025 4.315 4.340 0.000 0.000 0.277 73 R C 0.309 176.565 176.300 -0.073 0.000 1.102 73 R CA 0.602 56.632 56.100 -0.117 0.000 1.207 73 R CB 0.213 30.265 30.300 -0.414 0.000 1.139 73 R HN 0.114 nan 8.270 nan 0.000 0.557 74 D N -0.458 119.964 120.400 0.037 0.000 2.623 74 D HA 0.075 4.715 4.640 0.000 0.000 0.252 74 D C -0.711 175.705 176.300 0.194 0.000 1.294 74 D CA -0.281 53.780 54.000 0.101 0.000 0.824 74 D CB -0.056 40.821 40.800 0.128 0.000 1.070 74 D HN 0.505 nan 8.370 nan 0.000 0.487 75 Y N -2.075 118.240 120.300 0.025 0.000 2.764 75 Y HA 0.654 5.204 4.550 0.000 0.000 0.331 75 Y C -1.799 174.119 175.900 0.029 0.000 1.280 75 Y CA -1.686 56.432 58.100 0.029 0.000 1.065 75 Y CB 0.945 39.427 38.460 0.037 0.000 1.319 75 Y HN -0.202 nan 8.280 nan 0.000 0.453 76 I N 1.652 122.312 120.570 0.151 0.000 2.545 76 I HA 0.436 4.606 4.170 0.000 0.000 0.292 76 I C -0.928 175.314 176.117 0.209 0.000 1.040 76 I CA -1.049 60.283 61.300 0.054 0.000 1.068 76 I CB 2.322 40.347 38.000 0.042 0.000 1.251 76 I HN 0.512 nan 8.210 nan 0.000 0.424 77 K N 5.626 126.120 120.400 0.156 0.000 2.367 77 K HA 0.445 4.765 4.320 0.000 0.000 0.263 77 K C -0.713 175.948 176.600 0.103 0.000 1.000 77 K CA -0.685 55.712 56.287 0.183 0.000 0.891 77 K CB 1.370 34.005 32.500 0.226 0.000 1.117 77 K HN 0.503 nan 8.250 nan 0.000 0.443 78 R N 2.850 123.402 120.500 0.087 0.000 2.294 78 R HA 0.155 4.495 4.340 0.000 0.000 0.319 78 R C -0.872 175.430 176.300 0.003 0.000 0.984 78 R CA -0.325 55.809 56.100 0.057 0.000 0.861 78 R CB 0.911 31.257 30.300 0.077 0.000 1.104 78 R HN 0.538 nan 8.270 nan 0.000 0.451 79 E N 3.642 123.825 120.200 -0.029 0.000 2.129 79 E HA 0.293 4.643 4.350 0.000 0.000 0.268 79 E C -1.035 175.470 176.600 -0.159 0.000 0.900 79 E CA -0.749 55.554 56.400 -0.161 0.000 0.755 79 E CB 1.839 31.482 29.700 -0.096 0.000 1.117 79 E HN 0.312 nan 8.360 nan 0.000 0.410 80 V N 0.450 120.200 119.914 -0.273 0.000 2.962 80 V HA 0.458 4.578 4.120 0.000 0.000 0.313 80 V C -0.153 175.743 176.094 -0.329 0.000 1.099 80 V CA -1.136 61.024 62.300 -0.233 0.000 0.971 80 V CB 2.059 33.742 31.823 -0.234 0.000 1.028 80 V HN 0.640 nan 8.190 nan 0.000 0.430 81 M N 2.557 122.021 119.600 -0.226 0.000 3.028 81 M HA 0.330 4.810 4.480 0.000 0.000 0.296 81 M C -0.476 175.651 176.300 -0.288 0.000 1.314 81 M CA -0.297 54.895 55.300 -0.180 0.000 1.383 81 M CB 0.682 33.252 32.600 -0.049 0.000 1.128 81 M HN 0.561 nan 8.290 nan 0.000 0.544 82 V N 5.676 125.280 119.914 -0.517 0.000 2.509 82 V HA 0.060 4.180 4.120 0.000 0.000 0.297 82 V C -1.766 174.133 176.094 -0.325 0.000 1.014 82 V CA -0.583 61.269 62.300 -0.747 0.000 1.127 82 V CB -0.171 31.098 31.823 -0.923 0.000 0.925 82 V HN 0.473 nan 8.190 nan 0.000 0.480 83 P HA 0.349 nan 4.420 nan 0.000 0.288 83 P C -0.672 176.638 177.300 0.016 0.000 1.267 83 P CA -0.599 62.478 63.100 -0.038 0.000 0.815 83 P CB 1.143 32.861 31.700 0.030 0.000 0.989 84 M N 2.881 122.502 119.600 0.035 0.000 2.368 84 M HA 0.268 4.748 4.480 0.000 0.000 0.311 84 M C 2.141 178.485 176.300 0.073 0.000 1.168 84 M CA -0.672 54.669 55.300 0.068 0.000 1.044 84 M CB 0.607 33.245 32.600 0.062 0.000 1.506 84 M HN 0.431 nan 8.290 nan 0.000 0.475 85 R N 0.939 121.488 120.500 0.080 0.000 2.154 85 R HA -0.199 4.141 4.340 0.000 0.000 0.248 85 R C 0.514 176.836 176.300 0.036 0.000 1.155 85 R CA 2.151 58.285 56.100 0.057 0.000 0.979 85 R CB -0.771 29.545 30.300 0.027 0.000 0.869 85 R HN 0.709 nan 8.270 nan 0.000 0.452 86 D N -0.266 120.154 120.400 0.033 0.000 2.319 86 D HA 0.064 4.704 4.640 0.000 0.000 0.230 86 D C 1.026 177.344 176.300 0.031 0.000 1.094 86 D CA 0.583 54.598 54.000 0.026 0.000 0.856 86 D CB 0.157 40.971 40.800 0.023 0.000 0.915 86 D HN 0.510 nan 8.370 nan 0.000 0.517 87 G N -0.397 108.425 108.800 0.037 0.000 2.148 87 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 87 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 87 G C 0.081 175.001 174.900 0.033 0.000 0.981 87 G CA 0.257 45.379 45.100 0.036 0.000 0.670 87 G HN 0.384 nan 8.290 nan 0.000 0.528 88 V N 0.803 120.738 119.914 0.035 0.000 2.383 88 V HA 0.441 4.561 4.120 0.000 0.000 0.275 88 V C 0.642 176.751 176.094 0.025 0.000 1.036 88 V CA -0.506 61.814 62.300 0.034 0.000 0.889 88 V CB 1.457 33.306 31.823 0.043 0.000 0.985 88 V HN 0.335 nan 8.190 nan 0.000 0.459 89 K N 5.153 125.564 120.400 0.017 0.000 2.174 89 K HA 0.654 4.974 4.320 0.000 0.000 0.275 89 K C -0.909 175.694 176.600 0.006 0.000 1.015 89 K CA -0.255 56.027 56.287 -0.008 0.000 0.933 89 K CB 1.055 33.549 32.500 -0.010 0.000 1.025 89 K HN 0.515 nan 8.250 nan 0.000 0.463 90 L N 3.178 124.383 121.223 -0.029 0.000 2.341 90 L HA 0.332 4.672 4.340 0.000 0.000 0.278 90 L C -0.565 176.307 176.870 0.004 0.000 1.005 90 L CA -1.223 53.625 54.840 0.013 0.000 0.818 90 L CB 0.873 42.937 42.059 0.007 0.000 1.259 90 L HN 0.577 nan 8.230 nan 0.000 0.418 91 Y N 2.688 122.966 120.300 -0.036 0.000 2.650 91 Y HA 0.075 4.625 4.550 0.000 0.000 0.331 91 Y C -0.091 175.786 175.900 -0.038 0.000 1.165 91 Y CA 0.488 58.569 58.100 -0.033 0.000 1.473 91 Y CB 0.497 38.960 38.460 0.004 0.000 1.224 91 Y HN 0.496 nan 8.280 nan 0.000 0.533 92 T N 6.281 120.544 114.554 -0.484 0.000 2.841 92 T HA 0.419 4.769 4.350 0.000 0.000 0.285 92 T C -1.048 173.421 174.700 -0.384 0.000 0.991 92 T CA -0.717 61.192 62.100 -0.319 0.000 0.966 92 T CB 1.124 69.815 68.868 -0.296 0.000 0.962 92 T HN 0.359 nan 8.240 nan 0.000 0.438 93 V N 5.094 124.916 119.914 -0.154 0.000 2.370 93 V HA 0.462 4.582 4.120 0.000 0.000 0.279 93 V C -0.109 176.006 176.094 0.035 0.000 1.029 93 V CA -0.722 61.547 62.300 -0.052 0.000 0.870 93 V CB 0.887 32.773 31.823 0.105 0.000 0.984 93 V HN 0.773 nan 8.190 nan 0.000 0.451 94 I N 5.674 126.266 120.570 0.036 0.000 2.355 94 I HA 0.416 4.586 4.170 0.000 0.000 0.288 94 I C -0.534 175.644 176.117 0.103 0.000 0.999 94 I CA -0.708 60.636 61.300 0.073 0.000 1.163 94 I CB 1.764 39.814 38.000 0.084 0.000 1.316 94 I HN 0.225 nan 8.210 nan 0.000 0.454 95 V N 7.814 127.795 119.914 0.111 0.000 2.328 95 V HA 0.426 4.546 4.120 0.000 0.000 0.278 95 V C 0.025 176.191 176.094 0.121 0.000 1.021 95 V CA -0.298 62.081 62.300 0.131 0.000 0.838 95 V CB 1.442 33.310 31.823 0.074 0.000 0.999 95 V HN 0.484 nan 8.190 nan 0.000 0.447 96 I N 7.415 128.077 120.570 0.153 0.000 2.389 96 I HA 0.434 4.604 4.170 0.000 0.000 0.288 96 I C -2.454 173.755 176.117 0.154 0.000 0.999 96 I CA -2.266 59.106 61.300 0.120 0.000 1.129 96 I CB 2.068 40.119 38.000 0.085 0.000 1.288 96 I HN 0.386 nan 8.210 nan 0.000 0.444 97 P HA 0.006 nan 4.420 nan 0.000 0.266 97 P C -0.581 176.780 177.300 0.103 0.000 1.195 97 P CA -0.318 62.861 63.100 0.133 0.000 0.768 97 P CB 0.480 32.235 31.700 0.091 0.000 0.838 98 K N 3.562 124.023 120.400 0.101 0.000 2.524 98 K HA -0.037 4.283 4.320 0.000 0.000 0.279 98 K C 0.543 177.164 176.600 0.035 0.000 0.993 98 K CA 0.358 56.677 56.287 0.053 0.000 1.030 98 K CB -0.443 32.078 32.500 0.036 0.000 0.891 98 K HN 0.570 nan 8.250 nan 0.000 0.488 99 N N 1.015 119.727 118.700 0.021 0.000 2.666 99 N HA -0.269 4.471 4.740 0.000 0.000 0.274 99 N C -1.392 174.125 175.510 0.012 0.000 1.043 99 N CA 0.794 53.850 53.050 0.011 0.000 0.782 99 N CB -1.357 37.134 38.487 0.005 0.000 0.912 99 N HN 0.436 nan 8.380 nan 0.000 0.556 100 A N 1.367 124.195 122.820 0.013 0.000 2.319 100 A HA 0.720 5.040 4.320 0.000 0.000 0.310 100 A C 0.098 177.677 177.584 -0.008 0.000 1.152 100 A CA -0.804 51.236 52.037 0.006 0.000 0.783 100 A CB 1.484 20.496 19.000 0.019 0.000 1.184 100 A HN 0.378 nan 8.150 nan 0.000 0.474 101 R N 1.576 122.064 120.500 -0.019 0.000 2.803 101 R HA 0.442 4.782 4.340 0.000 0.000 0.276 101 R C -0.470 175.803 176.300 -0.044 0.000 0.978 101 R CA -0.863 55.219 56.100 -0.030 0.000 0.939 101 R CB 0.963 31.247 30.300 -0.026 0.000 1.179 101 R HN 0.905 nan 8.270 nan 0.000 0.472 102 N N -0.558 118.109 118.700 -0.055 0.000 2.727 102 N HA -0.221 4.519 4.740 0.000 0.000 0.249 102 N C -1.045 174.407 175.510 -0.096 0.000 1.048 102 N CA 1.049 54.056 53.050 -0.072 0.000 0.714 102 N CB -0.541 37.908 38.487 -0.063 0.000 0.959 102 N HN 0.728 nan 8.380 nan 0.000 0.544 103 A N 0.183 122.942 122.820 -0.102 0.000 2.306 103 A HA 0.667 4.987 4.320 0.000 0.000 0.314 103 A C -2.055 175.407 177.584 -0.203 0.000 1.164 103 A CA -1.308 50.640 52.037 -0.148 0.000 0.822 103 A CB 0.926 19.869 19.000 -0.095 0.000 1.130 103 A HN 0.071 nan 8.150 nan 0.000 0.496 104 P HA 0.349 nan 4.420 nan 0.000 0.274 104 P C -0.761 176.380 177.300 -0.266 0.000 1.237 104 P CA -0.000 62.873 63.100 -0.378 0.000 0.793 104 P CB 0.818 32.119 31.700 -0.665 0.000 0.977 105 I N 1.493 121.987 120.570 -0.128 0.000 2.404 105 I HA 0.245 4.415 4.170 0.000 0.000 0.293 105 I C 0.041 176.185 176.117 0.045 0.000 0.992 105 I CA -0.971 60.312 61.300 -0.029 0.000 1.149 105 I CB 1.630 39.599 38.000 -0.052 0.000 1.315 105 I HN 0.149 nan 8.210 nan 0.000 0.446 106 L N 8.046 129.307 121.223 0.063 0.000 2.283 106 L HA 0.461 4.801 4.340 0.000 0.000 0.281 106 L C -0.846 175.936 176.870 -0.147 0.000 1.033 106 L CA -0.365 54.448 54.840 -0.046 0.000 0.848 106 L CB 1.095 43.004 42.059 -0.250 0.000 1.226 106 L HN 0.467 nan 8.230 nan 0.000 0.429 107 L N 4.429 125.579 121.223 -0.122 0.000 2.309 107 L HA 0.758 5.099 4.340 0.000 0.000 0.282 107 L C -0.561 176.191 176.870 -0.197 0.000 1.036 107 L CA 0.475 55.221 54.840 -0.158 0.000 0.806 107 L CB 1.904 43.910 42.059 -0.089 0.000 1.220 107 L HN 0.574 nan 8.230 nan 0.000 0.429 108 T N 4.920 119.296 114.554 -0.298 0.000 2.881 108 T HA 0.503 4.853 4.350 0.000 0.000 0.291 108 T C -0.605 174.055 174.700 -0.067 0.000 0.990 108 T CA -0.537 61.417 62.100 -0.245 0.000 0.976 108 T CB 0.968 69.510 68.868 -0.543 0.000 0.970 108 T HN 0.581 nan 8.240 nan 0.000 0.438 109 R N 1.930 122.462 120.500 0.054 0.000 2.255 109 R HA 0.654 4.994 4.340 0.000 0.000 0.326 109 R C -0.189 176.229 176.300 0.197 0.000 0.986 109 R CA -0.643 55.533 56.100 0.126 0.000 0.847 109 R CB 1.532 31.907 30.300 0.125 0.000 1.111 109 R HN 0.509 nan 8.270 nan 0.000 0.452 110 T N 2.354 117.022 114.554 0.190 0.000 2.900 110 T HA 0.425 4.775 4.350 0.000 0.000 0.295 110 T C -2.386 172.278 174.700 -0.060 0.000 1.044 110 T CA -2.181 60.008 62.100 0.149 0.000 0.995 110 T CB 1.842 70.884 68.868 0.291 0.000 1.072 110 T HN 0.345 nan 8.240 nan 0.000 0.473 111 P HA 0.268 nan 4.420 nan 0.000 0.254 111 P C -0.884 176.027 177.300 -0.647 0.000 1.620 111 P CA -0.163 62.547 63.100 -0.650 0.000 1.050 111 P CB -0.407 30.569 31.700 -1.207 0.000 1.539 112 Y N -0.130 120.139 120.300 -0.051 0.000 2.516 112 Y HA 0.335 4.885 4.550 0.000 0.000 0.341 112 Y C 0.452 176.136 175.900 -0.360 0.000 0.912 112 Y CA -1.499 56.544 58.100 -0.096 0.000 1.167 112 Y CB -0.625 37.830 38.460 -0.010 0.000 1.195 112 Y HN -0.070 nan 8.280 nan 0.000 0.610 113 N N 0.953 119.273 118.700 -0.633 0.000 2.482 113 N HA -0.219 4.521 4.740 0.000 0.000 0.288 113 N C 0.829 176.123 175.510 -0.360 0.000 1.319 113 N CA 0.600 53.082 53.050 -0.947 0.000 0.671 113 N CB -0.331 37.332 38.487 -1.372 0.000 0.911 113 N HN 0.643 nan 8.380 nan 0.000 0.531 114 A N 3.602 126.339 122.820 -0.138 0.000 1.978 114 A HA -0.209 4.111 4.320 0.000 0.000 0.220 114 A C 2.025 179.601 177.584 -0.015 0.000 1.170 114 A CA 2.067 54.122 52.037 0.030 0.000 0.636 114 A CB -0.298 18.851 19.000 0.249 0.000 0.810 114 A HN 0.765 nan 8.150 nan 0.000 0.448 115 K N -0.682 119.712 120.400 -0.010 0.000 2.026 115 K HA -0.111 4.209 4.320 0.000 0.000 0.208 115 K C 1.954 178.501 176.600 -0.088 0.000 1.048 115 K CA 1.603 57.902 56.287 0.020 0.000 0.929 115 K CB -0.528 31.932 32.500 -0.067 0.000 0.713 115 K HN 0.365 nan 8.250 nan 0.000 0.439 116 G N 0.413 109.107 108.800 -0.177 0.000 2.430 116 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 116 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 116 G C 1.447 176.211 174.900 -0.228 0.000 1.146 116 G CA -0.044 44.952 45.100 -0.174 0.000 0.793 116 G HN 0.118 nan 8.290 nan 0.000 0.537 117 R N 0.952 121.251 120.500 -0.335 0.000 2.081 117 R HA 0.023 4.363 4.340 0.000 0.000 0.235 117 R C 2.055 177.910 176.300 -0.741 0.000 1.131 117 R CA 1.099 56.854 56.100 -0.576 0.000 0.960 117 R CB -0.759 29.057 30.300 -0.806 0.000 0.856 117 R HN 0.292 nan 8.270 nan 0.000 0.436 118 A N 1.141 123.607 122.820 -0.590 0.000 2.988 118 A HA 0.178 4.498 4.320 0.000 0.000 0.288 118 A C 0.081 177.575 177.584 -0.151 0.000 1.385 118 A CA -0.146 51.695 52.037 -0.326 0.000 1.001 118 A CB -0.210 18.742 19.000 -0.081 0.000 1.071 118 A HN 0.126 nan 8.150 nan 0.000 0.608 119 N N -0.038 118.567 118.700 -0.157 0.000 2.527 119 N HA 0.065 4.805 4.740 0.000 0.000 0.279 119 N C 1.077 176.545 175.510 -0.071 0.000 1.571 119 N CA -0.241 52.762 53.050 -0.079 0.000 0.858 119 N CB 0.120 38.575 38.487 -0.052 0.000 1.422 119 N HN 0.509 nan 8.380 nan 0.000 0.491 120 R N -0.139 120.311 120.500 -0.083 0.000 2.133 120 R HA -0.097 4.243 4.340 0.000 0.000 0.245 120 R C -0.098 176.187 176.300 -0.024 0.000 1.137 120 R CA 1.427 57.497 56.100 -0.051 0.000 0.947 120 R CB 0.046 30.321 30.300 -0.042 0.000 0.865 120 R HN -0.044 nan 8.270 nan 0.000 0.437 121 V N 3.931 123.835 119.914 -0.017 0.000 2.275 121 V HA 0.230 4.350 4.120 0.000 0.000 0.272 121 V C -2.223 173.879 176.094 0.013 0.000 1.028 121 V CA -1.750 60.552 62.300 0.002 0.000 0.810 121 V CB 1.372 33.201 31.823 0.011 0.000 1.043 121 V HN 0.242 nan 8.190 nan 0.000 0.453 122 P HA -0.058 nan 4.420 nan 0.000 0.255 122 P C 0.214 177.544 177.300 0.050 0.000 1.161 122 P CA 0.600 63.714 63.100 0.023 0.000 0.768 122 P CB -0.123 31.586 31.700 0.016 0.000 0.746 123 N N -0.275 118.473 118.700 0.081 0.000 2.714 123 N HA -0.185 4.555 4.740 0.000 0.000 0.252 123 N C 0.167 175.755 175.510 0.130 0.000 1.014 123 N CA 0.775 53.899 53.050 0.122 0.000 0.735 123 N CB -1.679 36.857 38.487 0.081 0.000 0.924 123 N HN 0.622 nan 8.380 nan 0.000 0.540 124 A N -0.185 122.721 122.820 0.144 0.000 2.366 124 A HA 0.407 4.727 4.320 0.000 0.000 0.249 124 A C 1.303 179.012 177.584 0.208 0.000 1.084 124 A CA -0.381 51.733 52.037 0.129 0.000 0.794 124 A CB 0.345 19.396 19.000 0.084 0.000 1.034 124 A HN 0.394 nan 8.150 nan 0.000 0.491 125 L N 0.590 121.898 121.223 0.143 0.000 2.610 125 L HA 0.046 4.386 4.340 0.000 0.000 0.232 125 L C 0.659 177.652 176.870 0.204 0.000 1.149 125 L CA 0.785 55.707 54.840 0.136 0.000 0.872 125 L CB -1.169 40.932 42.059 0.070 0.000 0.992 125 L HN 0.857 nan 8.230 nan 0.000 0.447 126 T N -4.862 109.829 114.554 0.227 0.000 2.916 126 T HA 0.316 4.666 4.350 0.000 0.000 0.292 126 T C 0.487 175.239 174.700 0.086 0.000 1.055 126 T CA -0.706 61.509 62.100 0.192 0.000 1.009 126 T CB 2.594 71.514 68.868 0.086 0.000 1.118 126 T HN -0.074 nan 8.240 nan 0.000 0.497 127 M N 0.447 120.043 119.600 -0.008 0.000 2.193 127 M HA 0.093 4.573 4.480 0.000 0.000 0.265 127 M C 2.390 178.584 176.300 -0.177 0.000 1.071 127 M CA 1.262 56.371 55.300 -0.319 0.000 1.140 127 M CB -0.170 32.338 32.600 -0.152 0.000 1.369 127 M HN 0.673 nan 8.290 nan 0.000 0.423 128 R N 0.669 121.131 120.500 -0.063 0.000 2.127 128 R HA -0.155 4.185 4.340 0.000 0.000 0.238 128 R C 1.735 178.010 176.300 -0.041 0.000 1.134 128 R CA 2.100 58.178 56.100 -0.038 0.000 0.975 128 R CB -0.419 29.875 30.300 -0.010 0.000 0.865 128 R HN 0.535 nan 8.270 nan 0.000 0.447 129 E N -0.999 119.179 120.200 -0.037 0.000 2.076 129 E HA -0.109 4.241 4.350 0.000 0.000 0.190 129 E C 1.801 178.373 176.600 -0.048 0.000 0.979 129 E CA 1.183 57.569 56.400 -0.023 0.000 0.807 129 E CB 0.009 29.715 29.700 0.010 0.000 0.761 129 E HN 0.189 nan 8.360 nan 0.000 0.454 130 V N 1.076 120.926 119.914 -0.106 0.000 2.548 130 V HA -0.052 4.068 4.120 0.000 0.000 0.249 130 V C 0.909 176.930 176.094 -0.122 0.000 1.055 130 V CA 0.779 63.001 62.300 -0.130 0.000 1.065 130 V CB 0.044 31.716 31.823 -0.252 0.000 0.681 130 V HN 0.048 nan 8.190 nan 0.000 0.462 131 L N 0.827 121.983 121.223 -0.113 0.000 2.379 131 L HA 0.407 4.747 4.340 0.000 0.000 0.269 131 L C -2.138 174.711 176.870 -0.034 0.000 1.084 131 L CA -1.980 52.829 54.840 -0.053 0.000 0.802 131 L CB 0.717 42.773 42.059 -0.005 0.000 1.175 131 L HN 0.021 nan 8.230 nan 0.000 0.448 132 P HA -0.075 nan 4.420 nan 0.000 0.269 132 P C 0.118 177.389 177.300 -0.048 0.000 1.211 132 P CA -0.019 63.060 63.100 -0.035 0.000 0.781 132 P CB 0.480 32.169 31.700 -0.017 0.000 0.877 133 Q N 1.806 121.555 119.800 -0.085 0.000 2.112 133 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 133 Q C 1.739 177.674 176.000 -0.107 0.000 0.987 133 Q CA 2.191 57.944 55.803 -0.084 0.000 0.858 133 Q CB -0.999 27.696 28.738 -0.072 0.000 0.905 133 Q HN 0.682 nan 8.270 nan 0.000 0.420 134 G N -0.577 108.107 108.800 -0.192 0.000 3.094 134 G HA2 -0.093 3.867 3.960 0.000 0.000 0.208 134 G HA3 -0.093 3.867 3.960 0.000 0.000 0.208 134 G C -0.020 174.870 174.900 -0.016 0.000 1.189 134 G CA 0.327 45.349 45.100 -0.130 0.000 0.856 134 G HN 0.320 nan 8.290 nan 0.000 0.510 135 D N -0.000 120.400 120.400 0.000 0.000 2.469 135 D HA 0.034 4.674 4.640 0.000 0.000 0.213 135 D C 1.829 178.146 176.300 0.028 0.000 1.135 135 D CA 0.078 54.117 54.000 0.065 0.000 0.834 135 D CB 0.371 41.205 40.800 0.056 0.000 1.009 135 D HN 0.338 nan 8.370 nan 0.000 0.507 136 D N 0.995 121.380 120.400 -0.025 0.000 2.133 136 D HA -0.194 4.446 4.640 0.000 0.000 0.192 136 D C 1.981 178.208 176.300 -0.122 0.000 1.001 136 D CA 1.734 55.709 54.000 -0.042 0.000 0.844 136 D CB -0.877 39.925 40.800 0.005 0.000 0.944 136 D HN 0.250 nan 8.370 nan 0.000 0.447 137 V N -2.319 117.428 119.914 -0.278 0.000 2.626 137 V HA -0.102 4.018 4.120 0.000 0.000 0.252 137 V C 2.374 178.083 176.094 -0.641 0.000 1.067 137 V CA 1.152 63.145 62.300 -0.512 0.000 1.081 137 V CB -1.289 30.058 31.823 -0.794 0.000 0.686 137 V HN -0.022 nan 8.190 nan 0.000 0.468 138 F N -0.132 119.583 119.950 -0.392 0.000 2.512 138 F HA 0.198 4.725 4.527 0.000 0.000 0.296 138 F C 2.282 177.988 175.800 -0.157 0.000 1.110 138 F CA 0.876 58.601 58.000 -0.460 0.000 1.446 138 F CB -0.348 38.284 39.000 -0.615 0.000 1.092 138 F HN -0.038 nan 8.300 nan 0.000 0.554 139 V N -0.147 119.783 119.914 0.026 0.000 2.407 139 V HA -0.191 3.930 4.120 0.000 0.000 0.245 139 V C 1.980 178.086 176.094 0.020 0.000 1.041 139 V CA 1.644 63.967 62.300 0.038 0.000 1.040 139 V CB -0.344 31.484 31.823 0.008 0.000 0.671 139 V HN 0.244 nan 8.190 nan 0.000 0.455 140 E N 0.229 120.408 120.200 -0.035 0.000 2.265 140 E HA -0.134 4.216 4.350 0.000 0.000 0.196 140 E C 1.957 178.544 176.600 -0.022 0.000 0.996 140 E CA 1.081 57.457 56.400 -0.040 0.000 0.832 140 E CB -0.236 29.416 29.700 -0.081 0.000 0.756 140 E HN 0.619 nan 8.360 nan 0.000 0.491 141 G N -0.570 108.230 108.800 0.000 0.000 3.233 141 G HA2 0.237 4.197 3.960 0.000 0.000 0.234 141 G HA3 0.237 4.197 3.960 0.000 0.000 0.234 141 G C 0.910 175.930 174.900 0.200 0.000 1.137 141 G CA 0.044 45.201 45.100 0.094 0.000 0.763 141 G HN 0.321 nan 8.290 nan 0.000 0.549 142 G N -0.688 108.208 108.800 0.160 0.000 2.198 142 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 142 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 142 G C 0.145 175.141 174.900 0.159 0.000 1.025 142 G CA 0.044 45.220 45.100 0.127 0.000 0.769 142 G HN 0.371 nan 8.290 nan 0.000 0.507 143 Y N -0.667 119.665 120.300 0.054 0.000 2.314 143 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 143 Y C 1.484 177.404 175.900 0.034 0.000 1.266 143 Y CA -0.557 57.581 58.100 0.064 0.000 1.391 143 Y CB 0.606 39.149 38.460 0.137 0.000 1.306 143 Y HN 0.168 nan 8.280 nan 0.000 0.558 144 I N 3.663 124.308 120.570 0.124 0.000 2.315 144 I HA 0.225 4.395 4.170 0.000 0.000 0.291 144 I C -0.181 175.984 176.117 0.079 0.000 1.006 144 I CA -0.714 60.633 61.300 0.078 0.000 1.265 144 I CB 0.896 38.911 38.000 0.025 0.000 1.387 144 I HN 0.348 nan 8.210 nan 0.000 0.475 145 R N 5.572 126.112 120.500 0.067 0.000 2.265 145 R HA 0.568 4.908 4.340 0.000 0.000 0.319 145 R C -1.415 174.900 176.300 0.025 0.000 1.006 145 R CA -0.409 55.705 56.100 0.023 0.000 0.880 145 R CB 1.091 31.430 30.300 0.065 0.000 1.077 145 R HN 0.380 nan 8.270 nan 0.000 0.454 146 V N 5.890 125.760 119.914 -0.073 0.000 2.531 146 V HA 0.501 4.621 4.120 0.000 0.000 0.301 146 V C -1.013 174.981 176.094 -0.166 0.000 1.034 146 V CA -0.603 61.672 62.300 -0.041 0.000 0.865 146 V CB 1.558 33.360 31.823 -0.035 0.000 0.995 146 V HN 0.612 nan 8.190 nan 0.000 0.424 147 F N 3.335 123.291 119.950 0.010 0.000 2.460 147 F HA 0.533 5.060 4.527 0.000 0.000 0.341 147 F C 0.148 175.968 175.800 0.034 0.000 1.130 147 F CA -0.236 57.781 58.000 0.027 0.000 0.962 147 F CB 1.842 40.862 39.000 0.033 0.000 1.171 147 F HN 0.404 nan 8.300 nan 0.000 0.436 148 Q N 3.156 123.067 119.800 0.185 0.000 2.312 148 Q HA 0.246 4.586 4.340 0.000 0.000 0.263 148 Q C -1.324 174.777 176.000 0.169 0.000 0.995 148 Q CA -0.955 54.930 55.803 0.138 0.000 0.853 148 Q CB 1.543 30.315 28.738 0.056 0.000 1.300 148 Q HN 0.465 nan 8.270 nan 0.000 0.448 149 D N 4.156 124.669 120.400 0.190 0.000 2.343 149 D HA 0.163 4.803 4.640 0.000 0.000 0.255 149 D C 0.293 176.664 176.300 0.118 0.000 1.187 149 D CA -0.006 54.084 54.000 0.150 0.000 0.875 149 D CB 0.409 41.317 40.800 0.181 0.000 1.136 149 D HN 0.527 nan 8.370 nan 0.000 0.469 150 I N -0.445 120.181 120.570 0.094 0.000 2.938 150 I HA 0.159 4.329 4.170 0.000 0.000 0.285 150 I C 0.879 177.070 176.117 0.124 0.000 1.182 150 I CA -0.755 60.619 61.300 0.124 0.000 1.388 150 I CB 0.659 38.762 38.000 0.171 0.000 1.390 150 I HN 0.153 nan 8.210 nan 0.000 0.600 151 R N 3.590 124.183 120.500 0.155 0.000 2.481 151 R HA 0.037 4.377 4.340 0.000 0.000 0.291 151 R C 1.115 177.525 176.300 0.183 0.000 0.934 151 R CA 1.372 57.563 56.100 0.151 0.000 1.116 151 R CB -0.352 30.041 30.300 0.155 0.000 0.895 151 R HN 1.187 nan 8.270 nan 0.000 0.410 152 G N 2.904 111.781 108.800 0.129 0.000 2.179 152 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 152 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 152 G C -0.285 174.629 174.900 0.023 0.000 0.977 152 G CA 0.343 45.520 45.100 0.128 0.000 0.641 152 G HN 0.510 nan 8.290 nan 0.000 0.533 153 K N -0.745 119.632 120.400 -0.037 0.000 2.259 153 K HA 0.673 4.993 4.320 0.000 0.000 0.252 153 K C 0.909 177.509 176.600 0.001 0.000 0.936 153 K CA -0.960 55.237 56.287 -0.149 0.000 0.810 153 K CB 1.231 33.568 32.500 -0.273 0.000 1.143 153 K HN 0.147 nan 8.250 nan 0.000 0.427 154 Y N 0.380 120.585 120.300 -0.158 0.000 2.746 154 Y HA -0.476 4.074 4.550 0.000 0.000 0.475 154 Y C 1.840 177.651 175.900 -0.150 0.000 1.088 154 Y CA 2.352 60.362 58.100 -0.149 0.000 2.897 154 Y CB -1.426 36.936 38.460 -0.163 0.000 1.110 154 Y HN 0.788 nan 8.280 nan 0.000 0.609 155 G N -0.514 108.292 108.800 0.010 0.000 2.484 155 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 155 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 155 G C 0.608 175.542 174.900 0.057 0.000 1.130 155 G CA 0.851 45.872 45.100 -0.130 0.000 0.784 155 G HN 0.347 nan 8.290 nan 0.000 0.543 156 S N 0.015 115.771 115.700 0.094 0.000 2.624 156 S HA 0.408 4.878 4.470 0.000 0.000 0.263 156 S C 0.314 174.949 174.600 0.059 0.000 1.287 156 S CA -0.460 57.798 58.200 0.097 0.000 0.990 156 S CB 0.997 64.256 63.200 0.099 0.000 0.950 156 S HN 0.530 nan 8.310 nan 0.000 0.561 157 Q N -0.109 119.726 119.800 0.057 0.000 2.427 157 Q HA 0.757 5.097 4.340 0.000 0.000 0.232 157 Q C 0.336 176.370 176.000 0.057 0.000 1.018 157 Q CA -1.013 54.818 55.803 0.046 0.000 0.965 157 Q CB 0.621 29.382 28.738 0.039 0.000 1.232 157 Q HN 0.933 nan 8.270 nan 0.000 0.510 158 G N 0.396 109.227 108.800 0.052 0.000 2.685 158 G HA2 -0.132 3.828 3.960 0.000 0.000 0.387 158 G HA3 -0.132 3.828 3.960 0.000 0.000 0.387 158 G C -1.644 173.302 174.900 0.076 0.000 1.324 158 G CA -0.640 44.498 45.100 0.063 0.000 0.878 158 G HN 0.588 nan 8.290 nan 0.000 0.527 159 D N -0.152 120.300 120.400 0.087 0.000 2.198 159 D HA 0.454 5.094 4.640 0.000 0.000 0.245 159 D C -0.233 176.161 176.300 0.156 0.000 1.079 159 D CA -0.025 54.035 54.000 0.099 0.000 0.854 159 D CB 1.429 42.269 40.800 0.066 0.000 1.148 159 D HN 0.510 nan 8.370 nan 0.000 0.456 160 Y N 1.763 122.084 120.300 0.034 0.000 2.316 160 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 160 Y C -0.772 175.166 175.900 0.063 0.000 1.083 160 Y CA -0.330 57.798 58.100 0.046 0.000 1.206 160 Y CB 0.752 39.221 38.460 0.015 0.000 1.195 160 Y HN 0.060 nan 8.280 nan 0.000 0.497 161 V N 8.593 128.214 119.914 -0.489 0.000 2.409 161 V HA 0.126 4.246 4.120 0.000 0.000 0.290 161 V C -0.186 175.514 176.094 -0.657 0.000 1.017 161 V CA -1.018 61.030 62.300 -0.419 0.000 0.841 161 V CB 1.205 32.968 31.823 -0.100 0.000 1.003 161 V HN 0.898 nan 8.190 nan 0.000 0.426 162 M N 6.035 125.180 119.600 -0.758 0.000 2.336 162 M HA 0.060 4.540 4.480 0.000 0.000 0.371 162 M C 1.044 177.164 176.300 -0.300 0.000 1.542 162 M CA 1.272 56.191 55.300 -0.635 0.000 0.959 162 M CB -0.716 31.172 32.600 -1.186 0.000 2.033 162 M HN 1.166 nan 8.290 nan 0.000 0.472 163 T N 2.427 116.918 114.554 -0.105 0.000 3.639 163 T HA -0.270 4.080 4.350 0.000 0.000 0.386 163 T C 0.159 174.909 174.700 0.083 0.000 0.764 163 T CA 0.970 62.898 62.100 -0.288 0.000 1.954 163 T CB -1.753 66.837 68.868 -0.463 0.000 1.755 163 T HN 1.005 nan 8.240 nan 0.000 0.715 164 R N 1.483 122.086 120.500 0.173 0.000 2.584 164 R HA 0.102 4.442 4.340 0.000 0.000 0.315 164 R C -2.048 174.392 176.300 0.233 0.000 0.863 164 R CA -0.774 55.429 56.100 0.172 0.000 1.139 164 R CB 0.155 30.565 30.300 0.183 0.000 0.880 164 R HN 0.336 nan 8.270 nan 0.000 0.413 165 P HA 0.059 nan 4.420 nan 0.000 0.269 165 P C -2.384 174.982 177.300 0.110 0.000 1.215 165 P CA -1.020 62.139 63.100 0.098 0.000 0.780 165 P CB 0.268 31.953 31.700 -0.025 0.000 0.898 166 P HA -0.067 nan 4.420 nan 0.000 0.271 166 P C -0.246 177.120 177.300 0.110 0.000 1.238 166 P CA 0.230 63.392 63.100 0.103 0.000 0.794 166 P CB 0.116 31.866 31.700 0.082 0.000 0.959 167 H N -0.329 118.758 119.070 0.028 0.000 3.070 167 H HA 0.391 4.947 4.556 0.000 0.000 0.313 167 H C 0.729 176.062 175.328 0.009 0.000 0.997 167 H CA 1.977 58.035 56.048 0.017 0.000 1.438 167 H CB -0.679 29.089 29.762 0.011 0.000 1.455 167 H HN 0.742 nan 8.280 nan 0.000 0.575 168 G N 3.981 112.560 108.800 -0.369 0.000 2.367 168 G HA2 -0.044 3.916 3.960 0.000 0.000 0.272 168 G HA3 -0.044 3.916 3.960 0.000 0.000 0.272 168 G C -2.045 172.743 174.900 -0.188 0.000 1.271 168 G CA -0.425 44.476 45.100 -0.333 0.000 0.893 168 G HN 0.392 nan 8.290 nan 0.000 0.485 169 P HA 0.069 nan 4.420 nan 0.000 0.222 169 P C 1.391 178.653 177.300 -0.065 0.000 1.142 169 P CA 1.025 64.073 63.100 -0.088 0.000 0.788 169 P CB 0.019 31.670 31.700 -0.083 0.000 0.767 170 L N -3.183 117.997 121.223 -0.072 0.000 2.766 170 L HA 0.283 4.624 4.340 0.000 0.000 0.242 170 L C 0.480 177.344 176.870 -0.010 0.000 1.136 170 L CA 0.062 54.870 54.840 -0.054 0.000 0.933 170 L CB -0.012 41.966 42.059 -0.136 0.000 1.241 170 L HN -0.130 nan 8.230 nan 0.000 0.522 171 N N 0.158 118.859 118.700 0.001 0.000 2.793 171 N HA 0.179 4.919 4.740 0.000 0.000 0.251 171 N C -2.410 173.168 175.510 0.113 0.000 1.308 171 N CA -1.044 52.044 53.050 0.063 0.000 0.781 171 N CB 1.617 40.160 38.487 0.093 0.000 1.439 171 N HN -0.261 nan 8.380 nan 0.000 0.562 172 P HA 0.065 nan 4.420 nan 0.000 0.255 172 P C 0.276 177.684 177.300 0.180 0.000 1.248 172 P CA 0.230 63.410 63.100 0.134 0.000 0.807 172 P CB -0.083 31.655 31.700 0.065 0.000 1.150 173 T N -2.195 112.446 114.554 0.144 0.000 2.754 173 T HA 0.237 4.587 4.350 0.000 0.000 0.286 173 T C 1.157 175.861 174.700 0.007 0.000 0.997 173 T CA -0.314 61.831 62.100 0.074 0.000 0.982 173 T CB 1.090 69.993 68.868 0.059 0.000 1.027 173 T HN -0.153 nan 8.240 nan 0.000 0.529 174 K N 0.147 120.517 120.400 -0.050 0.000 2.418 174 K HA 0.118 4.438 4.320 0.000 0.000 0.195 174 K C 0.942 177.466 176.600 -0.125 0.000 1.035 174 K CA 0.490 56.691 56.287 -0.143 0.000 1.003 174 K CB 0.060 32.505 32.500 -0.092 0.000 0.793 174 K HN 0.865 nan 8.250 nan 0.000 0.494 175 T N -0.669 113.862 114.554 -0.039 0.000 2.932 175 T HA 0.500 4.851 4.350 0.000 0.000 0.289 175 T C -0.752 173.977 174.700 0.048 0.000 1.039 175 T CA -1.021 61.081 62.100 0.002 0.000 1.024 175 T CB 2.116 71.003 68.868 0.032 0.000 1.090 175 T HN 0.071 nan 8.240 nan 0.000 0.496 176 D N -0.283 120.159 120.400 0.070 0.000 2.851 176 D HA 0.244 4.884 4.640 0.000 0.000 0.339 176 D C 0.484 176.855 176.300 0.118 0.000 1.347 176 D CA -0.636 53.428 54.000 0.106 0.000 0.888 176 D CB 0.087 40.956 40.800 0.115 0.000 1.431 176 D HN 0.333 nan 8.370 nan 0.000 0.509 177 E N -0.511 119.767 120.200 0.130 0.000 2.338 177 E HA -0.017 4.334 4.350 0.000 0.000 0.197 177 E C 1.500 178.156 176.600 0.093 0.000 1.007 177 E CA 1.175 57.648 56.400 0.122 0.000 0.849 177 E CB -0.405 29.354 29.700 0.097 0.000 0.774 177 E HN 0.579 nan 8.360 nan 0.000 0.506 178 T N 0.428 115.036 114.554 0.090 0.000 2.732 178 T HA -0.129 4.221 4.350 0.000 0.000 0.261 178 T C 2.134 176.938 174.700 0.172 0.000 1.040 178 T CA 2.120 64.289 62.100 0.115 0.000 1.145 178 T CB -0.575 68.354 68.868 0.101 0.000 0.866 178 T HN 0.414 nan 8.240 nan 0.000 0.427 179 T N 1.067 115.697 114.554 0.127 0.000 2.746 179 T HA -0.183 4.167 4.350 0.000 0.000 0.267 179 T C 1.618 176.439 174.700 0.202 0.000 1.039 179 T CA 1.605 63.783 62.100 0.130 0.000 1.142 179 T CB -0.708 68.176 68.868 0.027 0.000 0.866 179 T HN 0.116 nan 8.240 nan 0.000 0.444 180 D N 1.968 122.461 120.400 0.154 0.000 2.104 180 D HA 0.028 4.668 4.640 0.000 0.000 0.194 180 D C 2.490 178.884 176.300 0.157 0.000 0.994 180 D CA 1.617 55.704 54.000 0.145 0.000 0.830 180 D CB -0.750 40.125 40.800 0.126 0.000 0.959 180 D HN 0.597 nan 8.370 nan 0.000 0.452 181 A N -0.372 122.543 122.820 0.158 0.000 1.898 181 A HA -0.142 4.178 4.320 0.000 0.000 0.216 181 A C 2.191 179.870 177.584 0.157 0.000 1.181 181 A CA 1.263 53.374 52.037 0.125 0.000 0.620 181 A CB -1.226 17.834 19.000 0.101 0.000 0.819 181 A HN 0.409 nan 8.150 nan 0.000 0.442 182 W N 1.182 122.523 121.300 0.068 0.000 2.333 182 W HA -0.217 4.443 4.660 0.000 0.000 0.316 182 W C 1.605 178.184 176.519 0.099 0.000 1.215 182 W CA 2.013 59.428 57.345 0.116 0.000 1.278 182 W CB -0.005 29.529 29.460 0.124 0.000 1.154 182 W HN 0.385 nan 8.180 nan 0.000 0.486 183 D N -0.876 119.843 120.400 0.531 0.000 2.117 183 D HA -0.183 4.457 4.640 0.000 0.000 0.197 183 D C 2.123 178.539 176.300 0.195 0.000 0.987 183 D CA 2.220 56.462 54.000 0.403 0.000 0.829 183 D CB -1.011 39.962 40.800 0.287 0.000 0.961 183 D HN 0.127 nan 8.370 nan 0.000 0.460 184 T N 0.746 115.367 114.554 0.112 0.000 2.652 184 T HA -0.124 4.226 4.350 0.000 0.000 0.267 184 T C 2.250 176.950 174.700 0.000 0.000 1.039 184 T CA 1.054 63.181 62.100 0.044 0.000 1.153 184 T CB -0.433 68.444 68.868 0.015 0.000 0.863 184 T HN -0.044 nan 8.240 nan 0.000 0.428 185 V N 1.489 121.318 119.914 -0.141 0.000 2.287 185 V HA -0.230 3.890 4.120 0.000 0.000 0.248 185 V C 2.322 178.089 176.094 -0.545 0.000 1.053 185 V CA 2.253 64.348 62.300 -0.342 0.000 1.027 185 V CB -0.715 30.827 31.823 -0.468 0.000 0.646 185 V HN 0.549 nan 8.190 nan 0.000 0.447 186 D N -1.431 118.538 120.400 -0.719 0.000 2.106 186 D HA -0.304 4.336 4.640 0.000 0.000 0.191 186 D C 1.900 178.157 176.300 -0.072 0.000 0.997 186 D CA 2.159 55.838 54.000 -0.536 0.000 0.834 186 D CB -0.278 40.485 40.800 -0.062 0.000 0.956 186 D HN 0.540 nan 8.370 nan 0.000 0.448 187 W N 0.691 121.946 121.300 -0.075 0.000 2.335 187 W HA -0.145 4.515 4.660 0.000 0.000 0.311 187 W C 2.060 178.543 176.519 -0.060 0.000 1.213 187 W CA 1.227 58.574 57.345 0.003 0.000 1.274 187 W CB -0.281 29.186 29.460 0.011 0.000 1.148 187 W HN 0.043 nan 8.180 nan 0.000 0.498 188 L N 0.266 121.660 121.223 0.285 0.000 2.042 188 L HA -0.238 4.102 4.340 0.000 0.000 0.210 188 L C 2.407 179.207 176.870 -0.116 0.000 1.076 188 L CA 1.819 56.748 54.840 0.148 0.000 0.749 188 L CB -1.414 40.682 42.059 0.063 0.000 0.893 188 L HN 0.137 nan 8.230 nan 0.000 0.432 189 V N -4.077 115.680 119.914 -0.262 0.000 3.306 189 V HA -0.147 3.973 4.120 0.000 0.000 0.264 189 V C 1.474 177.319 176.094 -0.415 0.000 1.149 189 V CA 1.149 63.235 62.300 -0.357 0.000 1.143 189 V CB -0.756 30.803 31.823 -0.440 0.000 0.767 189 V HN 0.483 nan 8.190 nan 0.000 0.476 190 H N 0.182 119.106 119.070 -0.243 0.000 2.652 190 H HA 0.409 4.965 4.556 0.000 0.000 0.274 190 H C 0.832 175.901 175.328 -0.433 0.000 1.021 190 H CA 0.412 56.291 56.048 -0.280 0.000 1.187 190 H CB 0.437 30.055 29.762 -0.240 0.000 1.505 190 H HN 0.440 nan 8.280 nan 0.000 0.530 191 N N 0.391 118.795 118.700 -0.495 0.000 2.232 191 N HA 0.105 4.845 4.740 0.000 0.000 0.240 191 N C -0.925 174.358 175.510 -0.379 0.000 1.307 191 N CA 0.281 52.929 53.050 -0.670 0.000 0.859 191 N CB 2.581 40.070 38.487 -1.664 0.000 1.260 191 N HN -0.063 nan 8.380 nan 0.000 0.501 192 V N 3.157 122.939 119.914 -0.220 0.000 2.315 192 V HA 0.230 4.350 4.120 0.000 0.000 0.265 192 V C -1.608 174.432 176.094 -0.090 0.000 1.019 192 V CA -1.053 61.186 62.300 -0.101 0.000 0.824 192 V CB 1.957 33.754 31.823 -0.043 0.000 1.072 192 V HN -0.060 nan 8.190 nan 0.000 0.448 193 P HA -0.106 nan 4.420 nan 0.000 0.222 193 P C 0.956 178.226 177.300 -0.051 0.000 1.147 193 P CA 1.024 64.086 63.100 -0.064 0.000 0.790 193 P CB 0.669 32.337 31.700 -0.054 0.000 0.780 194 E N 0.324 120.501 120.200 -0.039 0.000 2.347 194 E HA -0.037 4.313 4.350 0.000 0.000 0.196 194 E C 1.217 177.790 176.600 -0.045 0.000 1.008 194 E CA 0.323 56.704 56.400 -0.031 0.000 0.852 194 E CB -0.363 29.331 29.700 -0.011 0.000 0.783 194 E HN 0.354 nan 8.360 nan 0.000 0.505 195 S N 1.025 116.690 115.700 -0.059 0.000 2.652 195 S HA 0.125 4.595 4.470 0.000 0.000 0.270 195 S C 0.796 175.342 174.600 -0.090 0.000 1.243 195 S CA -0.675 57.477 58.200 -0.079 0.000 0.999 195 S CB 0.883 64.032 63.200 -0.085 0.000 0.973 195 S HN 0.192 nan 8.310 nan 0.000 0.544 196 N N 0.188 118.824 118.700 -0.107 0.000 2.314 196 N HA 0.166 4.906 4.740 0.000 0.000 0.200 196 N C 1.155 176.600 175.510 -0.108 0.000 1.135 196 N CA 0.440 53.428 53.050 -0.102 0.000 0.835 196 N CB -0.518 37.902 38.487 -0.111 0.000 0.989 196 N HN 1.361 nan 8.380 nan 0.000 0.478 197 G N 0.363 109.090 108.800 -0.123 0.000 2.155 197 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 197 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 197 G C -0.189 174.625 174.900 -0.144 0.000 0.983 197 G CA 0.137 45.149 45.100 -0.146 0.000 0.676 197 G HN 0.520 nan 8.290 nan 0.000 0.528 198 R N -0.495 119.925 120.500 -0.133 0.000 2.393 198 R HA 0.611 4.951 4.340 0.000 0.000 0.310 198 R C -0.364 175.857 176.300 -0.133 0.000 0.968 198 R CA -0.681 55.342 56.100 -0.128 0.000 0.867 198 R CB 2.281 32.509 30.300 -0.120 0.000 1.124 198 R HN 0.100 nan 8.270 nan 0.000 0.450 199 V N 1.329 121.164 119.914 -0.132 0.000 2.628 199 V HA 0.692 4.812 4.120 0.000 0.000 0.306 199 V C 0.335 176.349 176.094 -0.133 0.000 1.045 199 V CA -0.893 61.335 62.300 -0.121 0.000 0.905 199 V CB 2.027 33.770 31.823 -0.133 0.000 0.997 199 V HN 0.944 nan 8.190 nan 0.000 0.436 200 G N 3.248 111.991 108.800 -0.095 0.000 2.566 200 G HA2 0.703 4.663 3.960 0.000 0.000 0.311 200 G HA3 0.703 4.663 3.960 0.000 0.000 0.311 200 G C -1.058 173.855 174.900 0.021 0.000 1.322 200 G CA -0.652 44.356 45.100 -0.153 0.000 0.969 200 G HN 0.521 nan 8.290 nan 0.000 0.490 201 M N 1.452 121.081 119.600 0.048 0.000 2.436 201 M HA 0.621 5.101 4.480 0.000 0.000 0.331 201 M C -0.170 176.254 176.300 0.206 0.000 1.135 201 M CA -0.488 54.862 55.300 0.084 0.000 0.987 201 M CB 2.615 35.222 32.600 0.011 0.000 1.687 201 M HN 0.614 nan 8.290 nan 0.000 0.445 202 T N 1.124 115.730 114.554 0.088 0.000 2.711 202 T HA 0.868 5.218 4.350 0.000 0.000 0.302 202 T C -1.364 173.348 174.700 0.020 0.000 1.373 202 T CA 0.092 62.233 62.100 0.069 0.000 1.000 202 T CB 2.058 70.987 68.868 0.100 0.000 1.483 202 T HN 1.013 nan 8.240 nan 0.000 0.499 203 G N 0.725 109.549 108.800 0.040 0.000 2.329 203 G HA2 0.422 4.382 3.960 0.000 0.000 0.308 203 G HA3 0.422 4.382 3.960 0.000 0.000 0.308 203 G C -1.305 173.666 174.900 0.118 0.000 1.587 203 G CA 0.100 45.257 45.100 0.094 0.000 0.978 203 G HN 0.796 nan 8.290 nan 0.000 0.685 204 S N -0.044 115.748 115.700 0.152 0.000 2.532 204 S HA 0.874 5.344 4.470 0.000 0.000 0.301 204 S C 0.960 175.710 174.600 0.250 0.000 1.083 204 S CA 1.175 59.455 58.200 0.135 0.000 1.025 204 S CB 1.414 64.626 63.200 0.020 0.000 1.056 204 S HN 2.230 nan 8.310 nan 0.000 0.494 205 S N 1.739 117.617 115.700 0.297 0.000 4.069 205 S HA -0.292 4.178 4.470 0.000 0.000 0.626 205 S C 0.722 175.592 174.600 0.450 0.000 2.000 205 S CA 1.218 59.686 58.200 0.447 0.000 4.174 205 S CB -1.809 61.718 63.200 0.547 0.000 0.210 205 S HN 0.968 nan 8.310 nan 0.000 0.602 206 Y N 2.565 123.109 120.300 0.407 0.000 2.256 206 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 206 Y C 2.415 178.576 175.900 0.435 0.000 1.155 206 Y CA 2.215 60.554 58.100 0.399 0.000 1.203 206 Y CB -0.127 38.562 38.460 0.381 0.000 0.980 206 Y HN 0.547 nan 8.280 nan 0.000 0.530 207 E N -1.013 119.557 120.200 0.617 0.000 2.338 207 E HA -0.139 4.212 4.350 0.000 0.000 0.197 207 E C 2.159 178.954 176.600 0.326 0.000 1.007 207 E CA 0.681 57.346 56.400 0.442 0.000 0.849 207 E CB -0.180 29.746 29.700 0.377 0.000 0.774 207 E HN 0.622 nan 8.360 nan 0.000 0.506 208 G N 0.751 109.750 108.800 0.332 0.000 2.492 208 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 208 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 208 G C 1.281 176.342 174.900 0.268 0.000 1.147 208 G CA -0.132 45.115 45.100 0.244 0.000 0.809 208 G HN 0.264 nan 8.290 nan 0.000 0.533 209 F N 3.261 123.322 119.950 0.185 0.000 2.126 209 F HA -0.183 4.344 4.527 0.000 0.000 0.299 209 F C 2.842 178.735 175.800 0.154 0.000 1.096 209 F CA 2.436 60.515 58.000 0.133 0.000 1.255 209 F CB -0.598 38.384 39.000 -0.031 0.000 0.997 209 F HN 0.176 nan 8.300 nan 0.000 0.479 210 T N -1.983 112.633 114.554 0.103 0.000 2.881 210 T HA -0.135 4.215 4.350 0.000 0.000 0.270 210 T C 1.968 176.646 174.700 -0.036 0.000 1.068 210 T CA 1.376 63.471 62.100 -0.009 0.000 1.131 210 T CB -1.220 67.785 68.868 0.228 0.000 0.871 210 T HN 0.205 nan 8.240 nan 0.000 0.479 211 V N 1.124 121.048 119.914 0.017 0.000 2.379 211 V HA -0.084 4.036 4.120 0.000 0.000 0.245 211 V C 2.901 178.980 176.094 -0.027 0.000 1.044 211 V CA 1.072 63.370 62.300 -0.003 0.000 1.036 211 V CB -0.464 31.356 31.823 -0.004 0.000 0.664 211 V HN 0.391 nan 8.190 nan 0.000 0.453 212 V N -0.506 119.405 119.914 -0.006 0.000 2.295 212 V HA -0.296 3.824 4.120 0.000 0.000 0.246 212 V C 2.533 178.635 176.094 0.014 0.000 1.049 212 V CA 1.858 64.209 62.300 0.085 0.000 1.024 212 V CB -0.646 31.311 31.823 0.223 0.000 0.648 212 V HN 0.404 nan 8.190 nan 0.000 0.447 213 M N -0.116 119.391 119.600 -0.155 0.000 2.149 213 M HA -0.146 4.334 4.480 0.000 0.000 0.261 213 M C 2.388 178.677 176.300 -0.017 0.000 1.064 213 M CA 2.172 57.383 55.300 -0.147 0.000 1.102 213 M CB -1.352 31.050 32.600 -0.329 0.000 1.369 213 M HN 0.441 nan 8.290 nan 0.000 0.408 214 A N 0.169 122.987 122.820 -0.004 0.000 1.898 214 A HA -0.096 4.224 4.320 0.000 0.000 0.216 214 A C 2.213 179.839 177.584 0.070 0.000 1.181 214 A CA 1.110 53.177 52.037 0.050 0.000 0.620 214 A CB -0.895 18.124 19.000 0.031 0.000 0.819 214 A HN 0.464 nan 8.150 nan 0.000 0.442 215 L N -0.327 120.930 121.223 0.056 0.000 2.353 215 L HA -0.158 4.182 4.340 0.000 0.000 0.220 215 L C 2.313 179.248 176.870 0.109 0.000 1.133 215 L CA 0.358 55.245 54.840 0.080 0.000 0.798 215 L CB -0.440 41.676 42.059 0.095 0.000 0.922 215 L HN 0.404 nan 8.230 nan 0.000 0.445 216 L N -0.672 120.615 121.223 0.106 0.000 1.961 216 L HA -0.154 4.186 4.340 0.000 0.000 0.210 216 L C 0.808 177.746 176.870 0.113 0.000 1.072 216 L CA 1.260 56.165 54.840 0.108 0.000 0.749 216 L CB -0.124 41.991 42.059 0.093 0.000 0.889 216 L HN 0.187 nan 8.230 nan 0.000 0.432 217 D N -0.309 120.172 120.400 0.135 0.000 2.443 217 D HA 0.220 4.860 4.640 0.000 0.000 0.281 217 D C -2.492 173.981 176.300 0.288 0.000 1.210 217 D CA -1.963 52.139 54.000 0.171 0.000 0.875 217 D CB 0.924 41.801 40.800 0.129 0.000 1.125 217 D HN -0.076 nan 8.370 nan 0.000 0.503 218 P HA 0.127 nan 4.420 nan 0.000 0.277 218 P C -0.160 177.235 177.300 0.158 0.000 1.240 218 P CA -0.395 62.818 63.100 0.188 0.000 0.798 218 P CB 0.846 32.590 31.700 0.074 0.000 0.979 219 H N 4.060 122.963 119.070 -0.279 0.000 2.683 219 H HA 0.082 4.638 4.556 0.000 0.000 0.339 219 H C -1.276 173.848 175.328 -0.341 0.000 1.081 219 H CA -1.405 54.185 56.048 -0.763 0.000 1.432 219 H CB 0.768 29.788 29.762 -1.236 0.000 1.462 219 H HN 0.208 nan 8.280 nan 0.000 0.557 220 P HA -0.228 nan 4.420 nan 0.000 0.218 220 P C 1.065 178.318 177.300 -0.079 0.000 1.152 220 P CA 2.089 65.053 63.100 -0.225 0.000 0.857 220 P CB -0.100 31.426 31.700 -0.290 0.000 0.787 221 A N -0.878 122.003 122.820 0.101 0.000 2.125 221 A HA -0.081 4.239 4.320 0.000 0.000 0.219 221 A C 1.258 178.807 177.584 -0.060 0.000 1.156 221 A CA 0.347 52.397 52.037 0.023 0.000 0.671 221 A CB -1.168 17.816 19.000 -0.026 0.000 0.794 221 A HN 0.190 nan 8.150 nan 0.000 0.459 222 L N 0.887 122.075 121.223 -0.057 0.000 2.485 222 L HA 0.157 4.497 4.340 0.000 0.000 0.279 222 L C 0.873 177.667 176.870 -0.127 0.000 1.124 222 L CA 0.270 55.047 54.840 -0.104 0.000 0.888 222 L CB 0.097 42.106 42.059 -0.084 0.000 1.217 222 L HN 0.137 nan 8.230 nan 0.000 0.464 223 K N 3.720 124.021 120.400 -0.164 0.000 2.323 223 K HA 0.243 4.564 4.320 0.000 0.000 0.197 223 K C -0.085 176.314 176.600 -0.334 0.000 1.043 223 K CA 0.280 56.451 56.287 -0.192 0.000 0.997 223 K CB 0.714 33.140 32.500 -0.123 0.000 0.807 223 K HN 0.405 nan 8.250 nan 0.000 0.497 224 V N -0.074 119.612 119.914 -0.379 0.000 3.077 224 V HA 0.645 4.765 4.120 0.000 0.000 0.299 224 V C -2.049 173.814 176.094 -0.384 0.000 1.276 224 V CA -0.787 61.215 62.300 -0.496 0.000 0.993 224 V CB 2.198 33.557 31.823 -0.775 0.000 1.076 224 V HN 0.190 nan 8.190 nan 0.000 0.434 225 A N 4.068 126.806 122.820 -0.136 0.000 2.449 225 A HA 1.021 5.341 4.320 0.000 0.000 0.302 225 A C -0.580 177.116 177.584 0.187 0.000 1.048 225 A CA -0.114 51.944 52.037 0.034 0.000 0.708 225 A CB 2.076 21.032 19.000 -0.074 0.000 1.274 225 A HN 2.228 nan 8.150 nan 0.000 0.410 226 A N 2.815 125.768 122.820 0.223 0.000 2.855 226 A HA 0.717 5.037 4.320 0.000 0.000 0.313 226 A C -3.151 174.339 177.584 -0.156 0.000 1.173 226 A CA -1.327 50.707 52.037 -0.005 0.000 0.753 226 A CB 0.545 19.517 19.000 -0.048 0.000 1.200 226 A HN 0.422 nan 8.150 nan 0.000 0.442 227 P HA 0.329 nan 4.420 nan 0.000 0.276 227 P C -0.569 176.700 177.300 -0.052 0.000 1.243 227 P CA 0.348 63.347 63.100 -0.168 0.000 0.768 227 P CB 0.753 32.262 31.700 -0.318 0.000 0.856 228 E N 1.523 121.731 120.200 0.014 0.000 2.129 228 E HA 0.274 4.624 4.350 0.000 0.000 0.268 228 E C -0.197 176.473 176.600 0.118 0.000 0.900 228 E CA -0.687 55.727 56.400 0.023 0.000 0.755 228 E CB 0.576 30.254 29.700 -0.036 0.000 1.117 228 E HN 0.245 nan 8.360 nan 0.000 0.410 229 S N 2.829 118.627 115.700 0.164 0.000 3.336 229 S HA -0.140 4.330 4.470 0.000 0.000 0.362 229 S C -2.120 172.672 174.600 0.319 0.000 0.941 229 S CA 0.158 58.512 58.200 0.257 0.000 1.297 229 S CB -1.458 61.905 63.200 0.272 0.000 0.915 229 S HN 0.484 nan 8.310 nan 0.000 0.527 230 P HA 0.284 nan 4.420 nan 0.000 0.276 230 P C -0.176 177.310 177.300 0.310 0.000 1.252 230 P CA -0.744 62.560 63.100 0.340 0.000 0.802 230 P CB 0.570 32.505 31.700 0.392 0.000 1.035 231 M N 1.805 121.582 119.600 0.295 0.000 2.151 231 M HA 0.123 4.603 4.480 0.000 0.000 0.349 231 M C 0.811 177.294 176.300 0.305 0.000 1.284 231 M CA -0.378 55.026 55.300 0.173 0.000 1.173 231 M CB 0.641 33.214 32.600 -0.044 0.000 1.469 231 M HN 0.085 nan 8.290 nan 0.000 0.439 232 V N 0.649 120.729 119.914 0.276 0.000 2.627 232 V HA 0.070 4.190 4.120 0.000 0.000 0.239 232 V C 0.445 176.696 176.094 0.263 0.000 1.077 232 V CA 1.220 63.712 62.300 0.319 0.000 1.103 232 V CB 0.331 32.358 31.823 0.340 0.000 0.802 232 V HN 0.727 nan 8.190 nan 0.000 0.482 233 D N -0.152 120.341 120.400 0.155 0.000 2.400 233 D HA 0.283 4.923 4.640 0.000 0.000 0.272 233 D C 1.078 177.304 176.300 -0.123 0.000 1.220 233 D CA 0.275 54.284 54.000 0.014 0.000 0.897 233 D CB 1.073 41.718 40.800 -0.258 0.000 1.134 233 D HN 0.223 nan 8.370 nan 0.000 0.507 234 G N 1.083 109.913 108.800 0.050 0.000 2.615 234 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 234 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 234 G C 1.012 175.885 174.900 -0.045 0.000 1.135 234 G CA 0.217 45.269 45.100 -0.081 0.000 0.772 234 G HN 0.513 nan 8.290 nan 0.000 0.542 235 W N -0.515 120.600 121.300 -0.309 0.000 2.798 235 W HA 0.274 4.934 4.660 0.000 0.000 0.260 235 W C 2.306 178.389 176.519 -0.727 0.000 1.165 235 W CA 0.041 57.110 57.345 -0.461 0.000 1.501 235 W CB 0.242 29.360 29.460 -0.570 0.000 1.023 235 W HN -0.029 nan 8.180 nan 0.000 0.615 236 M N -0.029 119.106 119.600 -0.775 0.000 2.066 236 M HA 0.111 4.591 4.480 0.000 0.000 0.259 236 M C 1.540 176.973 176.300 -1.445 0.000 1.074 236 M CA 2.077 56.507 55.300 -1.451 0.000 1.114 236 M CB -1.555 29.539 32.600 -2.509 0.000 1.306 236 M HN 0.212 nan 8.290 nan 0.000 0.411 237 G N -1.211 106.834 108.800 -1.257 0.000 5.542 237 G HA2 0.166 4.126 3.960 0.000 0.000 0.207 237 G HA3 0.166 4.126 3.960 0.000 0.000 0.207 237 G C -0.100 174.449 174.900 -0.586 0.000 0.764 237 G CA -0.334 44.142 45.100 -1.040 0.000 0.692 237 G HN 0.184 nan 8.290 nan 0.000 0.330 238 D N -0.034 120.135 120.400 -0.386 0.000 2.685 238 D HA 0.138 4.778 4.640 0.000 0.000 0.254 238 D C 1.103 177.273 176.300 -0.217 0.000 1.414 238 D CA 0.173 54.065 54.000 -0.180 0.000 1.145 238 D CB 0.760 41.475 40.800 -0.142 0.000 0.941 238 D HN -0.038 nan 8.370 nan 0.000 0.250 239 D N -1.038 119.078 120.400 -0.472 0.000 2.414 239 D HA 0.043 4.683 4.640 0.000 0.000 0.237 239 D C 2.277 178.186 176.300 -0.651 0.000 0.975 239 D CA 0.344 53.921 54.000 -0.705 0.000 0.917 239 D CB 0.170 40.261 40.800 -1.182 0.000 1.061 239 D HN 0.288 nan 8.370 nan 0.000 0.480 240 W N 0.248 121.404 121.300 -0.240 0.000 2.444 240 W HA 0.104 4.764 4.660 0.000 0.000 0.308 240 W C 0.630 176.679 176.519 -0.783 0.000 1.183 240 W CA -0.217 56.842 57.345 -0.476 0.000 1.340 240 W CB -0.233 29.070 29.460 -0.262 0.000 1.138 240 W HN -0.212 nan 8.180 nan 0.000 0.510 241 F N -0.915 118.941 119.950 -0.156 0.000 2.577 241 F HA 0.409 4.936 4.527 0.000 0.000 0.318 241 F C -0.040 175.540 175.800 -0.366 0.000 1.065 241 F CA -1.160 56.622 58.000 -0.363 0.000 0.929 241 F CB 1.251 39.665 39.000 -0.976 0.000 1.237 241 F HN -0.252 nan 8.300 nan 0.000 0.468 242 H N 2.605 121.558 119.070 -0.195 0.000 2.792 242 H HA 0.176 4.732 4.556 0.000 0.000 0.298 242 H C -1.025 174.085 175.328 -0.363 0.000 1.042 242 H CA -0.649 55.240 56.048 -0.264 0.000 1.300 242 H CB 0.606 30.390 29.762 0.036 0.000 1.431 242 H HN 0.691 nan 8.280 nan 0.000 0.496 243 Y N 1.807 121.745 120.300 -0.603 0.000 3.589 243 Y HA -0.308 4.242 4.550 0.000 0.000 0.218 243 Y C 1.551 176.942 175.900 -0.848 0.000 1.234 243 Y CA 1.504 59.172 58.100 -0.719 0.000 1.576 243 Y CB -1.661 36.515 38.460 -0.474 0.000 1.487 243 Y HN 1.084 nan 8.280 nan 0.000 0.616 244 G N -2.105 105.934 108.800 -1.269 0.000 2.268 244 G HA2 -0.039 3.921 3.960 0.000 0.000 0.240 244 G HA3 -0.039 3.921 3.960 0.000 0.000 0.240 244 G C 0.424 175.181 174.900 -0.239 0.000 1.010 244 G CA -0.095 44.358 45.100 -1.079 0.000 0.618 244 G HN 1.580 nan 8.290 nan 0.000 0.516 245 A N 0.601 123.383 122.820 -0.064 0.000 2.404 245 A HA 0.620 4.940 4.320 0.000 0.000 0.273 245 A C -0.024 177.806 177.584 0.411 0.000 1.144 245 A CA -0.210 51.934 52.037 0.178 0.000 0.806 245 A CB 0.109 19.123 19.000 0.023 0.000 1.080 245 A HN 1.265 nan 8.150 nan 0.000 0.509 246 F N 2.687 122.801 119.950 0.273 0.000 2.484 246 F HA 0.339 4.866 4.527 0.000 0.000 0.360 246 F C 0.834 176.568 175.800 -0.109 0.000 1.101 246 F CA -0.032 57.985 58.000 0.028 0.000 1.251 246 F CB 0.645 39.735 39.000 0.151 0.000 1.132 246 F HN 0.565 nan 8.300 nan 0.000 0.570 247 R N 5.908 125.655 120.500 -1.254 0.000 2.280 247 R HA 0.131 4.471 4.340 0.000 0.000 0.326 247 R C 1.078 176.336 176.300 -1.736 0.000 1.080 247 R CA -0.278 55.047 56.100 -1.292 0.000 1.002 247 R CB 0.625 30.321 30.300 -1.007 0.000 1.136 247 R HN 0.761 nan 8.270 nan 0.000 0.509 248 Q N 1.019 120.010 119.800 -1.349 0.000 2.376 248 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 248 Q C 1.606 176.688 176.000 -1.529 0.000 0.986 248 Q CA 1.443 56.516 55.803 -1.217 0.000 0.886 248 Q CB 0.079 28.233 28.738 -0.974 0.000 0.927 248 Q HN 0.797 nan 8.270 nan 0.000 0.457 249 G N 0.402 108.048 108.800 -1.924 0.000 2.776 249 G HA2 0.041 4.001 3.960 0.000 0.000 0.209 249 G HA3 0.041 4.001 3.960 0.000 0.000 0.209 249 G C 1.320 175.507 174.900 -1.189 0.000 1.145 249 G CA 0.578 44.379 45.100 -2.165 0.000 0.791 249 G HN 0.383 nan 8.290 nan 0.000 0.530 250 A N 0.576 122.724 122.820 -1.120 0.000 1.970 250 A HA 0.240 4.560 4.320 0.000 0.000 0.216 250 A C 1.932 178.908 177.584 -1.014 0.000 1.170 250 A CA 0.663 52.150 52.037 -0.917 0.000 0.645 250 A CB -0.374 18.106 19.000 -0.867 0.000 0.816 250 A HN 0.221 nan 8.150 nan 0.000 0.447 251 F N 1.086 120.635 119.950 -0.667 0.000 2.120 251 F HA -0.205 4.322 4.527 0.000 0.000 0.300 251 F C 2.170 177.839 175.800 -0.218 0.000 1.095 251 F CA 1.256 59.023 58.000 -0.389 0.000 1.249 251 F CB -0.761 38.177 39.000 -0.104 0.000 0.995 251 F HN 0.266 nan 8.300 nan 0.000 0.480 252 D N -1.298 119.085 120.400 -0.029 0.000 2.097 252 D HA -0.240 4.400 4.640 0.000 0.000 0.195 252 D C 2.182 178.504 176.300 0.037 0.000 0.989 252 D CA 1.263 55.265 54.000 0.003 0.000 0.827 252 D CB -0.622 40.145 40.800 -0.055 0.000 0.966 252 D HN 0.345 nan 8.370 nan 0.000 0.456 253 Y N 0.801 121.028 120.300 -0.122 0.000 2.165 253 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 253 Y C 2.253 178.300 175.900 0.246 0.000 1.155 253 Y CA 1.551 59.678 58.100 0.045 0.000 1.164 253 Y CB -0.535 37.952 38.460 0.044 0.000 0.978 253 Y HN -0.067 nan 8.280 nan 0.000 0.513 254 F N -1.519 118.564 119.950 0.221 0.000 2.069 254 F HA -0.313 4.214 4.527 0.000 0.000 0.298 254 F C 2.353 178.138 175.800 -0.025 0.000 1.113 254 F CA 1.041 59.122 58.000 0.134 0.000 1.214 254 F CB -0.649 38.425 39.000 0.123 0.000 0.978 254 F HN -0.109 nan 8.300 nan 0.000 0.474 255 V N -0.669 119.296 119.914 0.084 0.000 2.515 255 V HA -0.260 3.860 4.120 0.000 0.000 0.250 255 V C 2.385 178.519 176.094 0.067 0.000 1.058 255 V CA 1.992 64.276 62.300 -0.026 0.000 1.064 255 V CB -0.325 31.452 31.823 -0.077 0.000 0.675 255 V HN 0.396 nan 8.190 nan 0.000 0.461 256 S N -0.861 114.857 115.700 0.029 0.000 2.406 256 S HA -0.150 4.321 4.470 0.000 0.000 0.228 256 S C 1.801 176.377 174.600 -0.039 0.000 1.020 256 S CA 1.004 59.204 58.200 -0.000 0.000 0.965 256 S CB -0.035 63.162 63.200 -0.004 0.000 0.798 256 S HN 0.597 nan 8.310 nan 0.000 0.488 257 Q N -0.468 119.278 119.800 -0.091 0.000 2.317 257 Q HA 0.368 4.708 4.340 0.000 0.000 0.220 257 Q C 0.941 176.952 176.000 0.019 0.000 0.873 257 Q CA 0.344 56.069 55.803 -0.130 0.000 0.936 257 Q CB 0.392 28.918 28.738 -0.353 0.000 1.105 257 Q HN 0.598 nan 8.270 nan 0.000 0.520 258 M N -0.849 118.859 119.600 0.181 0.000 2.414 258 M HA 0.134 4.614 4.480 0.000 0.000 0.357 258 M C 0.955 177.424 176.300 0.282 0.000 1.059 258 M CA 0.119 55.594 55.300 0.291 0.000 0.959 258 M CB 0.924 33.773 32.600 0.414 0.000 1.522 258 M HN -0.133 nan 8.290 nan 0.000 0.551 259 T N 0.992 115.700 114.554 0.257 0.000 2.851 259 T HA 0.231 4.581 4.350 0.000 0.000 0.262 259 T C 0.711 175.422 174.700 0.018 0.000 1.043 259 T CA 0.971 63.184 62.100 0.188 0.000 1.140 259 T CB 0.190 69.177 68.868 0.199 0.000 0.872 259 T HN 0.437 nan 8.240 nan 0.000 0.446 260 A N 0.123 122.928 122.820 -0.025 0.000 2.556 260 A HA 0.663 4.983 4.320 0.000 0.000 0.294 260 A C 0.963 178.450 177.584 -0.162 0.000 1.091 260 A CA -0.705 51.279 52.037 -0.088 0.000 0.704 260 A CB 1.112 20.052 19.000 -0.099 0.000 1.300 260 A HN 0.127 nan 8.150 nan 0.000 0.406 261 R N 0.647 121.047 120.500 -0.167 0.000 2.117 261 R HA -0.123 4.217 4.340 0.000 0.000 0.243 261 R C 1.136 177.159 176.300 -0.463 0.000 1.143 261 R CA 2.375 58.341 56.100 -0.225 0.000 0.968 261 R CB -0.355 29.859 30.300 -0.142 0.000 0.863 261 R HN 0.840 nan 8.270 nan 0.000 0.444 262 G N -0.642 107.846 108.800 -0.519 0.000 3.286 262 G HA2 0.356 4.316 3.960 0.000 0.000 0.173 262 G HA3 0.356 4.316 3.960 0.000 0.000 0.173 262 G C -0.214 174.100 174.900 -0.978 0.000 1.704 262 G CA -0.101 44.414 45.100 -0.975 0.000 1.041 262 G HN 0.413 nan 8.290 nan 0.000 0.561 263 G N -1.339 107.163 108.800 -0.496 0.000 2.539 263 G HA2 0.539 4.499 3.960 0.000 0.000 0.258 263 G HA3 0.539 4.499 3.960 0.000 0.000 0.258 263 G C -0.087 174.750 174.900 -0.104 0.000 1.202 263 G CA 0.479 45.491 45.100 -0.147 0.000 0.851 263 G HN 0.925 nan 8.290 nan 0.000 0.556 264 G N -0.267 108.513 108.800 -0.033 0.000 2.733 264 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 264 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 264 G C -1.062 173.847 174.900 0.014 0.000 1.373 264 G CA -0.755 44.339 45.100 -0.010 0.000 0.895 264 G HN 0.570 nan 8.290 nan 0.000 0.479 265 N N -0.484 118.228 118.700 0.020 0.000 2.471 265 N HA 0.427 5.167 4.740 0.000 0.000 0.288 265 N C -0.795 174.728 175.510 0.022 0.000 1.220 265 N CA -0.517 52.544 53.050 0.019 0.000 0.893 265 N CB 2.066 40.560 38.487 0.013 0.000 1.256 265 N HN 0.405 nan 8.380 nan 0.000 0.534 266 D N 0.070 120.480 120.400 0.018 0.000 2.414 266 D HA 0.336 4.976 4.640 0.000 0.000 0.259 266 D C -0.011 176.298 176.300 0.015 0.000 1.269 266 D CA -0.001 54.012 54.000 0.021 0.000 1.028 266 D CB 0.735 41.548 40.800 0.022 0.000 1.093 266 D HN 0.307 nan 8.370 nan 0.000 0.545 267 I N 1.884 122.470 120.570 0.026 0.000 2.312 267 I HA 0.190 4.360 4.170 0.000 0.000 0.291 267 I C -1.942 174.174 176.117 -0.002 0.000 1.031 267 I CA -1.637 59.664 61.300 0.002 0.000 1.293 267 I CB 1.098 39.117 38.000 0.030 0.000 1.403 267 I HN 0.098 nan 8.210 nan 0.000 0.484 268 P HA 0.057 nan 4.420 nan 0.000 0.264 268 P C -0.696 176.578 177.300 -0.042 0.000 1.183 268 P CA 0.034 63.114 63.100 -0.034 0.000 0.763 268 P CB 0.432 32.102 31.700 -0.050 0.000 0.807 269 R N 2.417 122.906 120.500 -0.018 0.000 2.732 269 R HA 0.359 4.699 4.340 0.000 0.000 0.278 269 R C 1.040 177.327 176.300 -0.022 0.000 0.976 269 R CA -0.833 55.262 56.100 -0.009 0.000 0.963 269 R CB 1.412 31.727 30.300 0.026 0.000 1.150 269 R HN 0.356 nan 8.270 nan 0.000 0.478 270 R N 0.664 121.151 120.500 -0.022 0.000 2.064 270 R HA 0.040 4.380 4.340 0.000 0.000 0.221 270 R C -0.031 176.268 176.300 -0.001 0.000 1.136 270 R CA 1.312 57.401 56.100 -0.020 0.000 0.980 270 R CB -0.165 30.118 30.300 -0.028 0.000 0.876 270 R HN 0.647 nan 8.270 nan 0.000 0.437 271 D N -1.978 118.431 120.400 0.016 0.000 2.478 271 D HA 0.480 5.120 4.640 0.000 0.000 0.263 271 D C -0.001 176.311 176.300 0.020 0.000 1.153 271 D CA 0.295 54.310 54.000 0.025 0.000 1.038 271 D CB 1.793 42.622 40.800 0.049 0.000 1.120 271 D HN 0.210 nan 8.370 nan 0.000 0.564 272 A N 0.191 123.020 122.820 0.015 0.000 2.220 272 A HA 0.138 4.458 4.320 0.000 0.000 0.211 272 A C 0.306 177.881 177.584 -0.014 0.000 1.176 272 A CA 0.207 52.242 52.037 -0.004 0.000 0.834 272 A CB 0.111 19.106 19.000 -0.008 0.000 0.868 272 A HN 0.464 nan 8.150 nan 0.000 0.488 273 D N -0.290 120.123 120.400 0.022 0.000 2.392 273 D HA 0.322 4.962 4.640 0.000 0.000 0.228 273 D C -0.131 176.220 176.300 0.085 0.000 1.074 273 D CA -0.393 53.632 54.000 0.041 0.000 0.838 273 D CB 0.954 41.809 40.800 0.090 0.000 1.067 273 D HN -0.028 nan 8.370 nan 0.000 0.511 274 D N 2.207 122.619 120.400 0.021 0.000 2.264 274 D HA -0.174 4.466 4.640 0.000 0.000 0.208 274 D C 1.320 177.730 176.300 0.183 0.000 0.966 274 D CA 0.678 54.744 54.000 0.111 0.000 0.864 274 D CB -0.060 40.702 40.800 -0.063 0.000 0.933 274 D HN 0.580 nan 8.370 nan 0.000 0.499 275 Y N 0.968 121.289 120.300 0.035 0.000 2.181 275 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 275 Y C 2.325 178.397 175.900 0.287 0.000 1.146 275 Y CA 1.696 59.875 58.100 0.133 0.000 1.164 275 Y CB -0.322 38.237 38.460 0.165 0.000 0.982 275 Y HN -0.143 nan 8.280 nan 0.000 0.515 276 T N 0.504 115.292 114.554 0.390 0.000 2.896 276 T HA -0.118 4.232 4.350 0.000 0.000 0.263 276 T C 1.735 176.550 174.700 0.191 0.000 1.050 276 T CA 1.155 63.419 62.100 0.273 0.000 1.140 276 T CB -0.243 68.760 68.868 0.225 0.000 0.877 276 T HN 0.375 nan 8.240 nan 0.000 0.457 277 N N 0.511 119.323 118.700 0.186 0.000 2.120 277 N HA -0.026 4.714 4.740 0.000 0.000 0.188 277 N C 1.517 177.107 175.510 0.135 0.000 1.024 277 N CA 1.242 54.376 53.050 0.140 0.000 0.852 277 N CB -0.320 38.246 38.487 0.132 0.000 1.003 277 N HN 0.353 nan 8.380 nan 0.000 0.424 278 F N 1.001 121.016 119.950 0.109 0.000 2.293 278 F HA 0.101 4.628 4.527 0.000 0.000 0.297 278 F C 2.356 178.319 175.800 0.271 0.000 1.089 278 F CA 0.200 58.278 58.000 0.130 0.000 1.377 278 F CB -0.321 38.590 39.000 -0.149 0.000 1.051 278 F HN -0.015 nan 8.300 nan 0.000 0.511 279 L N 0.180 121.664 121.223 0.434 0.000 1.976 279 L HA -0.266 4.074 4.340 0.000 0.000 0.209 279 L C 2.538 179.447 176.870 0.064 0.000 1.071 279 L CA 1.624 56.565 54.840 0.168 0.000 0.746 279 L CB -0.418 41.631 42.059 -0.017 0.000 0.890 279 L HN 0.057 nan 8.230 nan 0.000 0.432 280 K N -0.102 120.343 120.400 0.075 0.000 2.173 280 K HA -0.227 4.093 4.320 0.000 0.000 0.207 280 K C 1.787 178.412 176.600 0.042 0.000 1.046 280 K CA 1.579 57.890 56.287 0.040 0.000 0.929 280 K CB -0.104 32.423 32.500 0.045 0.000 0.720 280 K HN 0.411 nan 8.250 nan 0.000 0.453 281 A N -0.667 122.207 122.820 0.090 0.000 1.898 281 A HA 0.260 4.580 4.320 0.000 0.000 0.214 281 A C 1.674 179.323 177.584 0.108 0.000 1.183 281 A CA 1.614 53.709 52.037 0.097 0.000 0.622 281 A CB -0.664 18.442 19.000 0.176 0.000 0.824 281 A HN 0.601 nan 8.150 nan 0.000 0.444 282 G N -1.247 107.626 108.800 0.121 0.000 2.938 282 G HA2 -0.117 3.843 3.960 0.000 0.000 0.234 282 G HA3 -0.117 3.843 3.960 0.000 0.000 0.234 282 G C 0.570 175.589 174.900 0.199 0.000 1.707 282 G CA 0.589 45.725 45.100 0.059 0.000 1.299 282 G HN 1.638 nan 8.290 nan 0.000 0.515 283 S N 1.411 117.301 115.700 0.317 0.000 2.652 283 S HA 0.745 5.215 4.470 0.000 0.000 0.270 283 S C 1.573 176.469 174.600 0.494 0.000 1.243 283 S CA 0.604 59.071 58.200 0.445 0.000 0.999 283 S CB 1.694 65.149 63.200 0.424 0.000 0.973 283 S HN 2.079 nan 8.310 nan 0.000 0.544 284 A N 1.827 125.012 122.820 0.610 0.000 1.902 284 A HA 0.122 4.442 4.320 0.000 0.000 0.217 284 A C 2.151 180.107 177.584 0.619 0.000 1.181 284 A CA 1.700 54.206 52.037 0.781 0.000 0.623 284 A CB -1.772 17.755 19.000 0.879 0.000 0.818 284 A HN 1.125 nan 8.150 nan 0.000 0.443 285 G N -1.092 108.064 108.800 0.594 0.000 2.422 285 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 285 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 285 G C 1.891 176.931 174.900 0.233 0.000 1.146 285 G CA 1.400 46.787 45.100 0.478 0.000 0.769 285 G HN 0.545 nan 8.290 nan 0.000 0.547 286 S N -0.560 115.285 115.700 0.242 0.000 2.399 286 S HA -0.078 4.392 4.470 0.000 0.000 0.231 286 S C 1.967 176.588 174.600 0.036 0.000 1.022 286 S CA 1.248 59.526 58.200 0.131 0.000 0.983 286 S CB -0.344 62.951 63.200 0.158 0.000 0.803 286 S HN 0.403 nan 8.310 nan 0.000 0.480 287 F N 1.985 121.884 119.950 -0.085 0.000 2.098 287 F HA 0.115 4.642 4.527 0.000 0.000 0.294 287 F C 2.311 177.826 175.800 -0.475 0.000 1.107 287 F CA 1.171 59.012 58.000 -0.265 0.000 1.234 287 F CB -0.839 38.009 39.000 -0.253 0.000 1.002 287 F HN 0.241 nan 8.300 nan 0.000 0.472 288 A N -0.055 122.453 122.820 -0.519 0.000 1.892 288 A HA -0.244 4.076 4.320 0.000 0.000 0.218 288 A C 2.174 179.479 177.584 -0.464 0.000 1.188 288 A CA 2.617 54.111 52.037 -0.906 0.000 0.631 288 A CB -1.556 16.672 19.000 -1.287 0.000 0.822 288 A HN 0.471 nan 8.150 nan 0.000 0.447 289 T N -0.148 114.265 114.554 -0.235 0.000 2.652 289 T HA -0.226 4.124 4.350 0.000 0.000 0.267 289 T C 2.093 176.675 174.700 -0.197 0.000 1.039 289 T CA 1.899 63.918 62.100 -0.135 0.000 1.153 289 T CB -0.325 68.508 68.868 -0.058 0.000 0.863 289 T HN 0.633 nan 8.240 nan 0.000 0.428 290 Q N 0.404 120.040 119.800 -0.274 0.000 2.096 290 Q HA -0.022 4.318 4.340 0.000 0.000 0.204 290 Q C 2.605 178.384 176.000 -0.369 0.000 0.982 290 Q CA 1.383 57.001 55.803 -0.310 0.000 0.850 290 Q CB -0.304 28.208 28.738 -0.378 0.000 0.901 290 Q HN 0.556 nan 8.270 nan 0.000 0.422 291 A N 0.082 122.586 122.820 -0.527 0.000 2.125 291 A HA 0.080 4.400 4.320 0.000 0.000 0.219 291 A C 1.496 178.929 177.584 -0.250 0.000 1.156 291 A CA 1.051 52.812 52.037 -0.458 0.000 0.671 291 A CB -0.626 18.045 19.000 -0.549 0.000 0.794 291 A HN 0.517 nan 8.150 nan 0.000 0.459 292 G N -1.682 107.001 108.800 -0.196 0.000 2.182 292 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 292 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 292 G C 0.502 175.419 174.900 0.029 0.000 1.042 292 G CA 0.390 45.455 45.100 -0.059 0.000 0.775 292 G HN 0.459 nan 8.290 nan 0.000 0.501 293 L N -0.600 120.568 121.223 -0.091 0.000 2.446 293 L HA 0.153 4.493 4.340 0.000 0.000 0.219 293 L C 2.138 179.170 176.870 0.269 0.000 1.116 293 L CA 0.535 55.331 54.840 -0.073 0.000 0.844 293 L CB 0.016 41.833 42.059 -0.403 0.000 0.970 293 L HN 0.096 nan 8.230 nan 0.000 0.457 294 D N 0.414 120.934 120.400 0.199 0.000 2.354 294 D HA -0.219 4.421 4.640 0.000 0.000 0.216 294 D C 1.823 178.217 176.300 0.157 0.000 0.970 294 D CA 0.924 55.044 54.000 0.200 0.000 0.905 294 D CB 0.120 40.954 40.800 0.057 0.000 0.903 294 D HN 0.571 nan 8.370 nan 0.000 0.508 295 Q N -1.042 118.890 119.800 0.219 0.000 2.319 295 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 295 Q C -0.298 175.754 176.000 0.087 0.000 0.896 295 Q CA -0.100 55.769 55.803 0.109 0.000 0.942 295 Q CB -0.034 28.726 28.738 0.036 0.000 1.083 295 Q HN 0.259 nan 8.270 nan 0.000 0.510 296 Y N 1.551 121.897 120.300 0.075 0.000 2.454 296 Y HA 0.248 4.798 4.550 0.000 0.000 0.345 296 Y C -1.578 174.356 175.900 0.056 0.000 0.970 296 Y CA -2.698 55.452 58.100 0.084 0.000 1.204 296 Y CB 1.354 39.891 38.460 0.128 0.000 1.122 296 Y HN 0.051 nan 8.280 nan 0.000 0.514 297 P HA -0.304 nan 4.420 nan 0.000 0.218 297 P C 1.534 178.865 177.300 0.052 0.000 1.154 297 P CA 1.594 64.721 63.100 0.046 0.000 0.872 297 P CB 0.044 31.766 31.700 0.037 0.000 0.790 298 F N -1.236 118.692 119.950 -0.036 0.000 2.146 298 F HA -0.106 4.421 4.527 0.000 0.000 0.298 298 F C 2.314 178.016 175.800 -0.163 0.000 1.096 298 F CA 1.106 59.035 58.000 -0.118 0.000 1.275 298 F CB -0.918 37.971 39.000 -0.185 0.000 1.008 298 F HN -0.003 nan 8.300 nan 0.000 0.480 299 W N 1.325 122.369 121.300 -0.426 0.000 2.363 299 W HA -0.227 4.433 4.660 0.000 0.000 0.296 299 W C 2.027 178.366 176.519 -0.301 0.000 1.212 299 W CA 1.434 58.516 57.345 -0.439 0.000 1.260 299 W CB -0.440 28.918 29.460 -0.169 0.000 1.131 299 W HN 0.174 nan 8.180 nan 0.000 0.530 300 Q N 0.240 119.804 119.800 -0.394 0.000 2.096 300 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 300 Q C 2.454 178.137 176.000 -0.529 0.000 0.982 300 Q CA 2.377 57.889 55.803 -0.485 0.000 0.850 300 Q CB -0.203 28.385 28.738 -0.250 0.000 0.901 300 Q HN 0.278 nan 8.270 nan 0.000 0.422 301 R N -0.149 120.043 120.500 -0.514 0.000 2.062 301 R HA -0.107 4.233 4.340 0.000 0.000 0.231 301 R C 2.345 178.243 176.300 -0.671 0.000 1.136 301 R CA 1.483 57.207 56.100 -0.626 0.000 0.948 301 R CB -0.465 29.418 30.300 -0.695 0.000 0.845 301 R HN 0.370 nan 8.270 nan 0.000 0.430 302 M N 0.473 119.679 119.600 -0.657 0.000 2.082 302 M HA -0.238 4.242 4.480 0.000 0.000 0.258 302 M C 2.419 178.611 176.300 -0.180 0.000 1.069 302 M CA 1.800 56.993 55.300 -0.179 0.000 1.102 302 M CB -0.418 32.175 32.600 -0.011 0.000 1.336 302 M HN 0.234 nan 8.290 nan 0.000 0.404 303 H N 0.001 118.509 119.070 -0.937 0.000 2.457 303 H HA -0.077 4.479 4.556 0.000 0.000 0.297 303 H C 1.504 176.597 175.328 -0.391 0.000 1.092 303 H CA 1.772 57.239 56.048 -0.968 0.000 1.309 303 H CB 0.094 28.966 29.762 -1.483 0.000 1.382 303 H HN 0.556 nan 8.280 nan 0.000 0.535 304 A N 0.082 122.662 122.820 -0.400 0.000 2.218 304 A HA 0.003 4.323 4.320 0.000 0.000 0.209 304 A C 0.203 177.380 177.584 -0.678 0.000 1.168 304 A CA 0.156 51.886 52.037 -0.511 0.000 0.804 304 A CB 0.027 18.646 19.000 -0.635 0.000 0.834 304 A HN 0.448 nan 8.150 nan 0.000 0.482 305 H N -0.565 118.450 119.070 -0.092 0.000 2.379 305 H HA 0.191 4.747 4.556 0.000 0.000 0.229 305 H C -2.266 173.317 175.328 0.425 0.000 1.423 305 H CA -1.350 54.748 56.048 0.083 0.000 1.375 305 H CB 0.711 30.398 29.762 -0.125 0.000 1.592 305 H HN 0.310 nan 8.280 nan 0.000 0.507 306 P HA 0.040 nan 4.420 nan 0.000 0.229 306 P C 0.636 178.118 177.300 0.304 0.000 1.160 306 P CA 0.475 63.759 63.100 0.308 0.000 0.777 306 P CB 0.812 32.579 31.700 0.111 0.000 0.814 307 A N -0.767 122.241 122.820 0.313 0.000 2.313 307 A HA 0.399 4.719 4.320 0.000 0.000 0.323 307 A C -0.719 176.656 177.584 -0.348 0.000 1.133 307 A CA -0.601 51.517 52.037 0.135 0.000 0.847 307 A CB 0.025 19.210 19.000 0.308 0.000 1.308 307 A HN -0.080 nan 8.150 nan 0.000 0.475 308 Y N 2.225 121.779 120.300 -1.243 0.000 2.937 308 Y HA 0.134 4.684 4.550 0.000 0.000 0.364 308 Y C 0.440 176.089 175.900 -0.419 0.000 1.164 308 Y CA -0.767 56.560 58.100 -1.287 0.000 2.025 308 Y CB -1.411 36.232 38.460 -1.362 0.000 2.155 308 Y HN 0.783 nan 8.280 nan 0.000 0.409 309 D N -0.867 119.420 120.400 -0.188 0.000 2.469 309 D HA 0.348 4.988 4.640 0.000 0.000 0.278 309 D C 1.598 177.762 176.300 -0.227 0.000 1.231 309 D CA 0.079 54.000 54.000 -0.132 0.000 1.075 309 D CB 0.233 41.051 40.800 0.030 0.000 1.121 309 D HN 0.109 nan 8.370 nan 0.000 0.571 310 A N -0.792 121.927 122.820 -0.169 0.000 1.917 310 A HA -0.172 4.149 4.320 0.000 0.000 0.219 310 A C 2.018 179.453 177.584 -0.248 0.000 1.182 310 A CA 1.607 53.530 52.037 -0.190 0.000 0.633 310 A CB -1.379 17.548 19.000 -0.121 0.000 0.819 310 A HN 0.590 nan 8.150 nan 0.000 0.448 311 F N -1.257 118.371 119.950 -0.538 0.000 2.161 311 F HA -0.202 4.325 4.527 0.000 0.000 0.300 311 F C 1.847 177.283 175.800 -0.607 0.000 1.089 311 F CA 1.873 59.428 58.000 -0.743 0.000 1.282 311 F CB -0.236 37.900 39.000 -1.440 0.000 1.010 311 F HN 0.437 nan 8.300 nan 0.000 0.485 312 W N -0.455 120.738 121.300 -0.179 0.000 2.588 312 W HA 0.078 4.738 4.660 0.000 0.000 0.277 312 W C 2.520 178.863 176.519 -0.294 0.000 1.221 312 W CA 0.256 57.523 57.345 -0.130 0.000 1.355 312 W CB -0.610 28.848 29.460 -0.005 0.000 1.083 312 W HN -0.121 nan 8.180 nan 0.000 0.581 313 Q N 0.074 119.636 119.800 -0.396 0.000 2.124 313 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 313 Q C 2.222 178.111 176.000 -0.185 0.000 0.977 313 Q CA 1.651 57.157 55.803 -0.495 0.000 0.850 313 Q CB -0.543 27.879 28.738 -0.527 0.000 0.901 313 Q HN 0.300 nan 8.270 nan 0.000 0.429 314 G N -0.784 107.910 108.800 -0.177 0.000 3.026 314 G HA2 -0.115 3.845 3.960 0.000 0.000 0.208 314 G HA3 -0.115 3.845 3.960 0.000 0.000 0.208 314 G C 0.765 175.620 174.900 -0.075 0.000 1.169 314 G CA -0.038 44.987 45.100 -0.125 0.000 0.788 314 G HN 0.282 nan 8.290 nan 0.000 0.533 315 Q N -0.621 119.170 119.800 -0.016 0.000 2.189 315 Q HA 0.293 4.633 4.340 0.000 0.000 0.223 315 Q C 0.906 177.029 176.000 0.205 0.000 0.828 315 Q CA -0.292 55.566 55.803 0.092 0.000 0.967 315 Q CB 1.218 30.015 28.738 0.098 0.000 1.139 315 Q HN 0.323 nan 8.270 nan 0.000 0.497 316 A N 1.650 124.580 122.820 0.184 0.000 2.655 316 A HA 0.146 4.466 4.320 0.000 0.000 0.297 316 A C 1.038 178.741 177.584 0.199 0.000 1.461 316 A CA 0.013 52.183 52.037 0.222 0.000 1.146 316 A CB -0.423 18.720 19.000 0.237 0.000 1.108 316 A HN 0.356 nan 8.150 nan 0.000 0.550 317 L N 1.219 122.577 121.223 0.225 0.000 2.275 317 L HA -0.143 4.197 4.340 0.000 0.000 0.215 317 L C 2.094 179.074 176.870 0.182 0.000 1.119 317 L CA 1.120 56.082 54.840 0.203 0.000 0.790 317 L CB -0.598 41.601 42.059 0.233 0.000 0.919 317 L HN 0.765 nan 8.230 nan 0.000 0.443 318 D N 0.603 121.120 120.400 0.194 0.000 2.097 318 D HA -0.229 4.411 4.640 0.000 0.000 0.195 318 D C 1.951 178.320 176.300 0.116 0.000 0.989 318 D CA 1.336 55.416 54.000 0.134 0.000 0.827 318 D CB -0.184 40.733 40.800 0.194 0.000 0.966 318 D HN 0.123 nan 8.370 nan 0.000 0.456 319 K N 0.165 120.655 120.400 0.150 0.000 2.062 319 K HA 0.139 4.459 4.320 0.000 0.000 0.205 319 K C 2.342 178.999 176.600 0.095 0.000 1.051 319 K CA 0.516 56.876 56.287 0.122 0.000 0.941 319 K CB -0.206 32.377 32.500 0.140 0.000 0.719 319 K HN 0.205 nan 8.250 nan 0.000 0.440 320 I N 0.155 120.786 120.570 0.101 0.000 2.202 320 I HA -0.263 3.907 4.170 0.000 0.000 0.242 320 I C 2.092 178.263 176.117 0.090 0.000 1.091 320 I CA 0.800 62.152 61.300 0.086 0.000 1.368 320 I CB -0.244 37.809 38.000 0.087 0.000 1.058 320 I HN 0.108 nan 8.210 nan 0.000 0.410 321 L N 1.281 122.570 121.223 0.111 0.000 2.042 321 L HA -0.208 4.132 4.340 0.000 0.000 0.210 321 L C 2.619 179.550 176.870 0.101 0.000 1.076 321 L CA 2.111 57.026 54.840 0.126 0.000 0.749 321 L CB -0.584 41.584 42.059 0.181 0.000 0.893 321 L HN 0.210 nan 8.230 nan 0.000 0.432 322 A N -1.535 121.330 122.820 0.075 0.000 2.019 322 A HA -0.253 4.067 4.320 0.000 0.000 0.219 322 A C 2.172 179.785 177.584 0.049 0.000 1.164 322 A CA 1.774 53.841 52.037 0.050 0.000 0.644 322 A CB -0.494 18.521 19.000 0.025 0.000 0.805 322 A HN 0.671 nan 8.150 nan 0.000 0.449 323 Q N -1.215 118.619 119.800 0.056 0.000 2.311 323 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 323 Q C 1.659 177.689 176.000 0.051 0.000 0.954 323 Q CA 0.421 56.252 55.803 0.048 0.000 0.885 323 Q CB 0.038 28.804 28.738 0.046 0.000 0.963 323 Q HN 0.362 nan 8.270 nan 0.000 0.471 324 R N 0.892 121.430 120.500 0.063 0.000 2.307 324 R HA 0.038 4.378 4.340 0.000 0.000 0.199 324 R C 0.014 176.352 176.300 0.064 0.000 1.000 324 R CA 0.216 56.355 56.100 0.066 0.000 1.023 324 R CB -0.225 30.124 30.300 0.081 0.000 0.908 324 R HN 0.041 nan 8.270 nan 0.000 0.473 325 K N 1.014 121.450 120.400 0.061 0.000 4.007 325 K HA -0.123 4.197 4.320 0.000 0.000 0.279 325 K C -2.376 174.263 176.600 0.065 0.000 0.919 325 K CA 0.294 56.615 56.287 0.056 0.000 0.800 325 K CB -0.681 31.846 32.500 0.044 0.000 1.572 325 K HN 0.236 nan 8.250 nan 0.000 0.443 326 P HA 0.091 nan 4.420 nan 0.000 0.276 326 P C 0.412 177.755 177.300 0.072 0.000 1.244 326 P CA -0.161 62.990 63.100 0.085 0.000 0.801 326 P CB 1.472 33.244 31.700 0.119 0.000 1.006 327 T N -3.125 111.461 114.554 0.053 0.000 3.004 327 T HA 0.135 4.485 4.350 0.000 0.000 0.266 327 T C 0.433 175.135 174.700 0.003 0.000 0.986 327 T CA -0.047 62.074 62.100 0.035 0.000 0.902 327 T CB -0.346 68.538 68.868 0.026 0.000 1.118 327 T HN 0.083 nan 8.240 nan 0.000 0.522 328 V N 3.969 123.879 119.914 -0.007 0.000 2.508 328 V HA 0.324 4.444 4.120 0.000 0.000 0.281 328 V C -2.312 173.739 176.094 -0.072 0.000 1.041 328 V CA -1.871 60.383 62.300 -0.076 0.000 1.016 328 V CB 0.496 32.278 31.823 -0.067 0.000 0.984 328 V HN 0.265 nan 8.190 nan 0.000 0.478 329 P HA 0.116 nan 4.420 nan 0.000 0.260 329 P C -0.435 176.925 177.300 0.101 0.000 1.185 329 P CA 0.660 63.702 63.100 -0.096 0.000 0.763 329 P CB 0.247 31.566 31.700 -0.637 0.000 0.776 330 M N 3.087 122.823 119.600 0.226 0.000 2.528 330 M HA 0.445 4.925 4.480 0.000 0.000 0.321 330 M C -0.294 176.062 176.300 0.093 0.000 1.153 330 M CA -0.558 54.802 55.300 0.100 0.000 0.951 330 M CB 2.170 34.778 32.600 0.012 0.000 1.705 330 M HN 0.129 nan 8.290 nan 0.000 0.451 331 L N 2.524 123.695 121.223 -0.087 0.000 2.462 331 L HA 0.391 4.731 4.340 0.000 0.000 0.255 331 L C -1.789 174.970 176.870 -0.184 0.000 1.076 331 L CA -0.275 54.485 54.840 -0.134 0.000 0.920 331 L CB 0.716 42.692 42.059 -0.138 0.000 1.214 331 L HN 0.776 nan 8.230 nan 0.000 0.472 332 W N 3.350 124.652 121.300 0.003 0.000 2.304 332 W HA 0.310 4.970 4.660 0.000 0.000 0.313 332 W C 0.677 177.116 176.519 -0.133 0.000 1.323 332 W CA 0.065 57.403 57.345 -0.011 0.000 1.223 332 W CB 0.684 30.193 29.460 0.081 0.000 1.237 332 W HN 0.315 nan 8.180 nan 0.000 0.535 333 E N 3.491 123.741 120.200 0.083 0.000 2.317 333 E HA 0.381 4.731 4.350 0.000 0.000 0.270 333 E C -1.144 175.483 176.600 0.046 0.000 0.885 333 E CA -0.732 55.643 56.400 -0.041 0.000 0.760 333 E CB 2.191 31.785 29.700 -0.178 0.000 1.227 333 E HN 0.677 nan 8.360 nan 0.000 0.434 334 Q N 1.026 120.844 119.800 0.030 0.000 2.527 334 Q HA 0.613 4.953 4.340 0.000 0.000 0.280 334 Q C -0.701 175.344 176.000 0.075 0.000 0.977 334 Q CA -1.176 54.680 55.803 0.089 0.000 0.837 334 Q CB 0.769 29.559 28.738 0.086 0.000 1.454 334 Q HN 0.468 nan 8.270 nan 0.000 0.387 335 G N 0.902 109.789 108.800 0.145 0.000 2.476 335 G HA2 0.389 4.349 3.960 0.000 0.000 0.269 335 G HA3 0.389 4.349 3.960 0.000 0.000 0.269 335 G C 0.316 175.155 174.900 -0.101 0.000 1.195 335 G CA -0.847 44.309 45.100 0.093 0.000 0.843 335 G HN 0.641 nan 8.290 nan 0.000 0.545 336 L N 0.353 121.387 121.223 -0.316 0.000 2.131 336 L HA -0.012 4.328 4.340 0.000 0.000 0.210 336 L C 1.354 177.927 176.870 -0.495 0.000 1.092 336 L CA 0.803 55.339 54.840 -0.507 0.000 0.759 336 L CB 0.012 41.568 42.059 -0.839 0.000 0.903 336 L HN 0.555 nan 8.230 nan 0.000 0.435 337 W N 0.163 121.381 121.300 -0.136 0.000 2.817 337 W HA 0.176 4.836 4.660 0.000 0.000 0.433 337 W C 0.172 176.616 176.519 -0.125 0.000 0.838 337 W CA -0.887 56.371 57.345 -0.146 0.000 2.356 337 W CB -0.160 29.207 29.460 -0.155 0.000 1.216 337 W HN -0.016 nan 8.180 nan 0.000 0.793 338 D N 2.323 122.780 120.400 0.095 0.000 2.389 338 D HA -0.068 4.572 4.640 0.000 0.000 0.263 338 D C 1.475 177.801 176.300 0.042 0.000 1.255 338 D CA 0.738 54.817 54.000 0.131 0.000 0.914 338 D CB 1.091 41.993 40.800 0.170 0.000 1.116 338 D HN 0.176 nan 8.370 nan 0.000 0.502 339 Q N 2.657 122.440 119.800 -0.028 0.000 2.319 339 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 339 Q C 0.321 176.308 176.000 -0.021 0.000 0.896 339 Q CA 0.587 56.301 55.803 -0.148 0.000 0.942 339 Q CB 0.440 28.893 28.738 -0.475 0.000 1.083 339 Q HN 0.559 nan 8.270 nan 0.000 0.510 340 E N 0.101 120.226 120.200 -0.126 0.000 2.399 340 E HA 0.124 4.474 4.350 0.000 0.000 0.206 340 E C -0.354 176.082 176.600 -0.274 0.000 0.812 340 E CA 0.149 56.363 56.400 -0.311 0.000 1.138 340 E CB 0.819 30.026 29.700 -0.822 0.000 1.140 340 E HN 0.229 nan 8.360 nan 0.000 0.536 341 D N 0.626 120.929 120.400 -0.162 0.000 2.552 341 D HA 0.092 4.732 4.640 0.000 0.000 0.285 341 D C 0.080 176.474 176.300 0.156 0.000 1.206 341 D CA 0.008 54.031 54.000 0.040 0.000 0.826 341 D CB 1.266 42.138 40.800 0.120 0.000 1.179 341 D HN 0.049 nan 8.370 nan 0.000 0.508 342 M N 0.497 120.196 119.600 0.165 0.000 2.447 342 M HA 0.061 4.541 4.480 0.000 0.000 0.264 342 M C 1.511 177.935 176.300 0.207 0.000 1.095 342 M CA 0.963 56.367 55.300 0.173 0.000 1.125 342 M CB 0.213 32.934 32.600 0.202 0.000 1.389 342 M HN 0.416 nan 8.290 nan 0.000 0.459 343 W N 0.471 121.782 121.300 0.018 0.000 2.463 343 W HA 0.070 4.730 4.660 0.000 0.000 0.316 343 W C 1.698 178.333 176.519 0.192 0.000 1.170 343 W CA 1.794 59.178 57.345 0.065 0.000 1.355 343 W CB -1.131 28.184 29.460 -0.242 0.000 1.159 343 W HN 0.297 nan 8.180 nan 0.000 0.487 344 G N 1.566 110.608 108.800 0.404 0.000 3.017 344 G HA2 -0.457 3.503 3.960 0.000 0.000 0.232 344 G HA3 -0.457 3.503 3.960 0.000 0.000 0.232 344 G C 1.612 176.636 174.900 0.206 0.000 1.165 344 G CA 2.933 48.228 45.100 0.325 0.000 0.761 344 G HN 0.522 nan 8.290 nan 0.000 0.876 345 A N 0.342 123.306 122.820 0.239 0.000 1.873 345 A HA -0.221 4.099 4.320 0.000 0.000 0.219 345 A C 2.550 180.151 177.584 0.028 0.000 1.269 345 A CA 2.712 54.892 52.037 0.239 0.000 0.671 345 A CB -0.851 18.306 19.000 0.262 0.000 0.842 345 A HN 0.955 nan 8.150 nan 0.000 0.460 346 I N -1.718 118.849 120.570 -0.005 0.000 2.264 346 I HA -0.320 3.850 4.170 0.000 0.000 0.248 346 I C 2.307 178.375 176.117 -0.081 0.000 1.111 346 I CA 2.368 63.637 61.300 -0.052 0.000 1.382 346 I CB -0.185 37.734 38.000 -0.135 0.000 1.060 346 I HN 0.547 nan 8.210 nan 0.000 0.418 347 H N 0.042 118.987 119.070 -0.209 0.000 2.428 347 H HA 0.015 4.571 4.556 0.000 0.000 0.296 347 H C 2.194 177.401 175.328 -0.202 0.000 1.062 347 H CA 1.422 57.291 56.048 -0.298 0.000 1.350 347 H CB -0.086 29.286 29.762 -0.651 0.000 1.403 347 H HN 0.469 nan 8.280 nan 0.000 0.533 348 A N 0.118 122.823 122.820 -0.193 0.000 1.897 348 A HA -0.159 4.161 4.320 0.000 0.000 0.215 348 A C 2.090 179.308 177.584 -0.610 0.000 1.181 348 A CA 1.159 52.916 52.037 -0.466 0.000 0.620 348 A CB -1.123 17.320 19.000 -0.927 0.000 0.821 348 A HN 0.705 nan 8.150 nan 0.000 0.443 349 W N 0.775 121.530 121.300 -0.909 0.000 2.374 349 W HA -0.228 4.432 4.660 0.000 0.000 0.288 349 W C 2.065 178.427 176.519 -0.261 0.000 1.218 349 W CA 2.091 59.050 57.345 -0.643 0.000 1.245 349 W CB -0.073 29.149 29.460 -0.396 0.000 1.126 349 W HN 0.402 nan 8.180 nan 0.000 0.545 350 Q N 0.859 120.515 119.800 -0.240 0.000 2.083 350 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 350 Q C 2.322 178.124 176.000 -0.331 0.000 0.969 350 Q CA 2.466 58.015 55.803 -0.423 0.000 0.838 350 Q CB -0.845 27.810 28.738 -0.138 0.000 0.900 350 Q HN 0.254 nan 8.270 nan 0.000 0.436 351 A N 0.217 122.916 122.820 -0.202 0.000 1.908 351 A HA -0.152 4.168 4.320 0.000 0.000 0.218 351 A C 2.057 179.559 177.584 -0.137 0.000 1.181 351 A CA 1.542 53.511 52.037 -0.115 0.000 0.627 351 A CB -0.759 18.215 19.000 -0.043 0.000 0.818 351 A HN 0.449 nan 8.150 nan 0.000 0.445 352 L N -0.944 120.164 121.223 -0.192 0.000 2.044 352 L HA -0.131 4.209 4.340 0.000 0.000 0.205 352 L C 2.600 179.358 176.870 -0.187 0.000 1.075 352 L CA 1.664 56.423 54.840 -0.135 0.000 0.747 352 L CB -0.434 41.581 42.059 -0.074 0.000 0.903 352 L HN 0.364 nan 8.230 nan 0.000 0.435 353 K N 0.178 120.356 120.400 -0.370 0.000 2.063 353 K HA -0.229 4.091 4.320 0.000 0.000 0.208 353 K C 1.649 178.111 176.600 -0.230 0.000 1.048 353 K CA 1.894 57.952 56.287 -0.383 0.000 0.928 353 K CB -0.056 32.011 32.500 -0.722 0.000 0.713 353 K HN 0.262 nan 8.250 nan 0.000 0.442 354 D N -0.055 120.217 120.400 -0.213 0.000 2.178 354 D HA -0.108 4.532 4.640 0.000 0.000 0.202 354 D C 1.313 177.568 176.300 -0.075 0.000 0.974 354 D CA 1.051 54.976 54.000 -0.124 0.000 0.841 354 D CB -0.011 40.730 40.800 -0.100 0.000 0.953 354 D HN 0.290 nan 8.370 nan 0.000 0.478 355 A N 0.393 123.171 122.820 -0.070 0.000 2.259 355 A HA -0.003 4.317 4.320 0.000 0.000 0.208 355 A C 0.330 177.900 177.584 -0.023 0.000 1.201 355 A CA 0.312 52.330 52.037 -0.032 0.000 0.824 355 A CB -0.109 18.882 19.000 -0.016 0.000 0.838 355 A HN 0.046 nan 8.150 nan 0.000 0.485 356 D N -1.079 119.297 120.400 -0.039 0.000 2.697 356 D HA -0.149 4.491 4.640 0.000 0.000 0.238 356 D C -0.083 176.217 176.300 -0.001 0.000 1.152 356 D CA 0.907 54.894 54.000 -0.021 0.000 0.666 356 D CB -1.723 39.072 40.800 -0.008 0.000 1.037 356 D HN 0.414 nan 8.370 nan 0.000 0.423 357 V N 1.695 121.607 119.914 -0.002 0.000 2.540 357 V HA 0.006 4.126 4.120 0.000 0.000 0.297 357 V C 0.764 176.886 176.094 0.048 0.000 1.024 357 V CA 0.192 62.510 62.300 0.030 0.000 1.105 357 V CB 0.707 32.558 31.823 0.046 0.000 0.938 357 V HN 0.126 nan 8.190 nan 0.000 0.482 358 K N 6.530 126.961 120.400 0.053 0.000 2.751 358 K HA 0.603 4.923 4.320 0.000 0.000 0.252 358 K C -0.129 176.514 176.600 0.072 0.000 1.277 358 K CA 0.458 56.779 56.287 0.058 0.000 1.226 358 K CB 0.039 32.568 32.500 0.048 0.000 1.658 358 K HN 0.847 nan 8.250 nan 0.000 0.303 359 A N 1.097 123.973 122.820 0.093 0.000 2.567 359 A HA 0.505 4.825 4.320 0.000 0.000 0.291 359 A C -2.959 174.722 177.584 0.162 0.000 1.048 359 A CA -1.245 50.858 52.037 0.110 0.000 0.661 359 A CB 0.774 19.825 19.000 0.085 0.000 1.288 359 A HN 0.092 nan 8.150 nan 0.000 0.424 360 P HA 0.291 nan 4.420 nan 0.000 0.264 360 P C -0.663 176.818 177.300 0.301 0.000 1.183 360 P CA 0.595 63.875 63.100 0.300 0.000 0.763 360 P CB 0.276 32.248 31.700 0.454 0.000 0.807 361 N N 1.047 119.940 118.700 0.322 0.000 2.751 361 N HA 0.146 4.886 4.740 0.000 0.000 0.234 361 N C -1.518 174.337 175.510 0.575 0.000 1.403 361 N CA -0.217 53.091 53.050 0.430 0.000 0.747 361 N CB 0.405 39.068 38.487 0.294 0.000 1.326 361 N HN 0.065 nan 8.380 nan 0.000 0.532 362 T N 1.619 116.417 114.554 0.405 0.000 2.867 362 T HA 0.469 4.819 4.350 0.000 0.000 0.282 362 T C -0.580 174.142 174.700 0.038 0.000 1.000 362 T CA -0.352 61.890 62.100 0.236 0.000 1.042 362 T CB 1.119 69.984 68.868 -0.006 0.000 0.973 362 T HN 0.305 nan 8.240 nan 0.000 0.465 363 L N 4.617 125.593 121.223 -0.412 0.000 2.307 363 L HA 0.731 5.071 4.340 0.000 0.000 0.284 363 L C -1.132 175.422 176.870 -0.527 0.000 1.023 363 L CA -0.412 53.991 54.840 -0.728 0.000 0.810 363 L CB 1.203 42.225 42.059 -1.727 0.000 1.231 363 L HN 0.421 nan 8.230 nan 0.000 0.423 364 V N 5.982 125.660 119.914 -0.393 0.000 2.540 364 V HA 0.579 4.699 4.120 0.000 0.000 0.302 364 V C -0.212 175.675 176.094 -0.345 0.000 1.035 364 V CA -0.500 61.575 62.300 -0.375 0.000 0.873 364 V CB 1.619 33.189 31.823 -0.421 0.000 0.992 364 V HN 0.806 nan 8.190 nan 0.000 0.428 365 M N 3.540 122.918 119.600 -0.370 0.000 2.165 365 M HA 0.620 5.100 4.480 0.000 0.000 0.283 365 M C 0.172 176.088 176.300 -0.640 0.000 0.978 365 M CA -0.125 54.919 55.300 -0.428 0.000 0.948 365 M CB 2.188 34.520 32.600 -0.447 0.000 1.599 365 M HN 0.846 nan 8.290 nan 0.000 0.450 366 G N 2.111 110.193 108.800 -1.196 0.000 2.552 366 G HA2 0.713 4.673 3.960 0.000 0.000 0.324 366 G HA3 0.713 4.673 3.960 0.000 0.000 0.324 366 G C -2.715 171.165 174.900 -1.700 0.000 1.217 366 G CA -1.327 42.491 45.100 -2.136 0.000 0.989 366 G HN 0.428 nan 8.290 nan 0.000 0.490 367 P HA 0.142 nan 4.420 nan 0.000 0.220 367 P C -0.836 176.105 177.300 -0.597 0.000 1.778 367 P CA -0.063 62.383 63.100 -1.090 0.000 0.912 367 P CB -0.143 30.401 31.700 -1.925 0.000 1.861 368 W N 1.496 122.737 121.300 -0.098 0.000 2.736 368 W HA 0.430 5.090 4.660 0.000 0.000 0.355 368 W C 0.769 177.347 176.519 0.098 0.000 1.102 368 W CA -0.828 56.520 57.345 0.004 0.000 1.164 368 W CB 0.546 29.988 29.460 -0.030 0.000 1.422 368 W HN -0.001 nan 8.180 nan 0.000 0.572 369 R N -0.236 120.459 120.500 0.325 0.000 2.517 369 R HA 0.337 4.677 4.340 0.000 0.000 0.250 369 R C -0.081 176.360 176.300 0.234 0.000 1.213 369 R CA -0.759 55.466 56.100 0.209 0.000 1.146 369 R CB -0.292 30.068 30.300 0.099 0.000 1.279 369 R HN 0.344 nan 8.270 nan 0.000 0.597 370 H N -0.032 119.097 119.070 0.098 0.000 3.034 370 H HA 0.023 4.579 4.556 0.000 0.000 0.324 370 H C -0.159 175.262 175.328 0.155 0.000 1.015 370 H CA 1.547 57.670 56.048 0.125 0.000 1.429 370 H CB 0.167 30.000 29.762 0.118 0.000 1.429 370 H HN 0.705 nan 8.280 nan 0.000 0.585 371 S N 1.846 117.338 115.700 -0.346 0.000 3.270 371 S HA -0.241 4.229 4.470 0.000 0.000 0.293 371 S C 1.825 176.475 174.600 0.083 0.000 1.278 371 S CA 0.933 59.027 58.200 -0.175 0.000 1.038 371 S CB -1.611 61.501 63.200 -0.148 0.000 1.218 371 S HN 1.025 nan 8.310 nan 0.000 0.659 372 G N 0.240 109.095 108.800 0.092 0.000 2.498 372 G HA2 -0.060 3.901 3.960 0.000 0.000 0.219 372 G HA3 -0.060 3.901 3.960 0.000 0.000 0.219 372 G C 1.200 175.942 174.900 -0.264 0.000 1.119 372 G CA 0.926 46.081 45.100 0.091 0.000 0.766 372 G HN 0.618 nan 8.290 nan 0.000 0.552 373 V N 1.165 120.808 119.914 -0.453 0.000 2.490 373 V HA -0.074 4.046 4.120 0.000 0.000 0.250 373 V C 1.533 177.371 176.094 -0.426 0.000 1.061 373 V CA 1.495 63.303 62.300 -0.820 0.000 1.064 373 V CB -0.266 31.188 31.823 -0.616 0.000 0.670 373 V HN 0.375 nan 8.190 nan 0.000 0.461 374 N N -0.936 117.578 118.700 -0.309 0.000 2.346 374 N HA 0.146 4.886 4.740 0.000 0.000 0.225 374 N C -0.555 174.497 175.510 -0.763 0.000 1.144 374 N CA 0.226 53.009 53.050 -0.445 0.000 0.837 374 N CB 0.368 38.571 38.487 -0.474 0.000 1.069 374 N HN 0.583 nan 8.380 nan 0.000 0.487 375 Y N -0.751 119.479 120.300 -0.117 0.000 3.193 375 Y HA 0.251 4.801 4.550 0.000 0.000 0.256 375 Y C 0.286 176.149 175.900 -0.061 0.000 2.210 375 Y CA -1.049 57.013 58.100 -0.064 0.000 0.989 375 Y CB 0.260 38.693 38.460 -0.045 0.000 1.988 375 Y HN -0.192 nan 8.280 nan 0.000 0.441 376 N N 0.301 119.111 118.700 0.183 0.000 2.473 376 N HA 0.343 5.083 4.740 0.000 0.000 0.291 376 N C -0.240 175.345 175.510 0.125 0.000 1.083 376 N CA 0.236 53.355 53.050 0.116 0.000 0.951 376 N CB 1.643 40.191 38.487 0.102 0.000 1.164 376 N HN 0.853 nan 8.380 nan 0.000 0.480 377 G N 0.755 109.657 108.800 0.170 0.000 4.250 377 G HA2 0.097 4.057 3.960 0.000 0.000 0.295 377 G HA3 0.097 4.057 3.960 0.000 0.000 0.295 377 G C 0.512 175.621 174.900 0.348 0.000 1.081 377 G CA -0.282 45.011 45.100 0.322 0.000 0.854 377 G HN 0.521 nan 8.290 nan 0.000 0.524 378 S N -0.097 115.763 115.700 0.266 0.000 2.425 378 S HA 0.099 4.569 4.470 0.000 0.000 0.225 378 S C 1.363 176.117 174.600 0.258 0.000 1.024 378 S CA 0.968 59.313 58.200 0.242 0.000 0.951 378 S CB 0.260 63.538 63.200 0.130 0.000 0.796 378 S HN 0.686 nan 8.310 nan 0.000 0.498 379 T N -0.502 114.177 114.554 0.209 0.000 2.883 379 T HA 0.699 5.049 4.350 0.000 0.000 0.296 379 T C -1.655 173.134 174.700 0.148 0.000 1.117 379 T CA -0.827 61.289 62.100 0.027 0.000 1.006 379 T CB 1.889 70.707 68.868 -0.084 0.000 1.191 379 T HN -0.009 nan 8.240 nan 0.000 0.508 380 L N 2.120 123.345 121.223 0.004 0.000 2.555 380 L HA 0.663 5.003 4.340 0.000 0.000 0.264 380 L C 0.608 177.367 176.870 -0.186 0.000 0.972 380 L CA 1.427 56.269 54.840 0.003 0.000 0.876 380 L CB 0.802 42.938 42.059 0.128 0.000 1.216 380 L HN 1.538 nan 8.230 nan 0.000 0.415 381 G N 5.759 114.471 108.800 -0.147 0.000 2.574 381 G HA2 -0.268 3.692 3.960 0.000 0.000 0.286 381 G HA3 -0.268 3.692 3.960 0.000 0.000 0.286 381 G C -1.683 173.102 174.900 -0.190 0.000 1.212 381 G CA 0.178 45.182 45.100 -0.161 0.000 0.979 381 G HN 0.594 nan 8.290 nan 0.000 0.557 382 P HA 0.205 nan 4.420 nan 0.000 0.236 382 P C 1.039 178.121 177.300 -0.364 0.000 1.177 382 P CA 0.418 63.362 63.100 -0.261 0.000 0.773 382 P CB 0.014 31.546 31.700 -0.280 0.000 0.878 383 L N 0.632 121.581 121.223 -0.456 0.000 2.439 383 L HA 0.175 4.515 4.340 0.000 0.000 0.269 383 L C 0.666 177.082 176.870 -0.756 0.000 1.179 383 L CA 0.362 54.838 54.840 -0.607 0.000 0.828 383 L CB 0.096 41.742 42.059 -0.688 0.000 1.106 383 L HN -0.055 nan 8.230 nan 0.000 0.467 384 E N 1.864 121.600 120.200 -0.775 0.000 2.234 384 E HA 0.527 4.877 4.350 0.000 0.000 0.266 384 E C -1.421 174.778 176.600 -0.669 0.000 0.877 384 E CA -0.520 55.496 56.400 -0.640 0.000 0.758 384 E CB 2.067 31.592 29.700 -0.293 0.000 1.170 384 E HN 0.210 nan 8.360 nan 0.000 0.415 385 F N 0.389 120.337 119.950 -0.004 0.000 2.613 385 F HA 0.299 4.826 4.527 0.000 0.000 0.342 385 F C 0.780 176.611 175.800 0.052 0.000 1.066 385 F CA -1.121 56.894 58.000 0.024 0.000 1.002 385 F CB 0.784 39.721 39.000 -0.105 0.000 1.319 385 F HN 0.182 nan 8.300 nan 0.000 0.495 386 E N 1.820 122.216 120.200 0.327 0.000 1.814 386 E HA 0.396 4.746 4.350 0.000 0.000 0.264 386 E C 0.564 177.296 176.600 0.221 0.000 1.179 386 E CA 0.204 56.743 56.400 0.232 0.000 0.972 386 E CB -0.068 29.772 29.700 0.233 0.000 1.077 386 E HN 0.796 nan 8.360 nan 0.000 0.417 387 G N 3.369 112.276 108.800 0.179 0.000 2.782 387 G HA2 -0.261 3.699 3.960 0.000 0.000 0.228 387 G HA3 -0.261 3.699 3.960 0.000 0.000 0.228 387 G C -0.381 174.641 174.900 0.203 0.000 1.372 387 G CA -0.590 44.613 45.100 0.172 0.000 0.862 387 G HN 0.500 nan 8.290 nan 0.000 0.547 388 D N 0.991 121.509 120.400 0.197 0.000 2.455 388 D HA 0.354 4.994 4.640 0.000 0.000 0.234 388 D C 2.207 178.706 176.300 0.332 0.000 1.224 388 D CA 0.855 54.991 54.000 0.227 0.000 0.999 388 D CB -0.061 40.841 40.800 0.171 0.000 1.072 388 D HN 0.719 nan 8.370 nan 0.000 0.514 389 T N 0.400 115.177 114.554 0.371 0.000 2.803 389 T HA -0.180 4.170 4.350 0.000 0.000 0.269 389 T C 1.827 177.020 174.700 0.822 0.000 1.052 389 T CA 1.021 63.461 62.100 0.566 0.000 1.136 389 T CB -0.042 68.893 68.868 0.112 0.000 0.864 389 T HN 0.247 nan 8.240 nan 0.000 0.467 390 A N 1.426 124.542 122.820 0.493 0.000 1.855 390 A HA -0.066 4.254 4.320 0.000 0.000 0.215 390 A C 2.212 179.853 177.584 0.094 0.000 1.191 390 A CA 1.914 53.906 52.037 -0.075 0.000 0.613 390 A CB -1.271 17.474 19.000 -0.425 0.000 0.829 390 A HN 0.719 nan 8.150 nan 0.000 0.442 391 H N -0.550 118.558 119.070 0.063 0.000 2.321 391 H HA -0.135 4.421 4.556 0.000 0.000 0.300 391 H C 2.189 177.549 175.328 0.053 0.000 1.087 391 H CA 2.215 58.278 56.048 0.026 0.000 1.319 391 H CB -0.219 29.558 29.762 0.024 0.000 1.379 391 H HN 0.568 nan 8.280 nan 0.000 0.501 392 Q N -0.893 119.041 119.800 0.223 0.000 2.082 392 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 392 Q C 2.119 178.103 176.000 -0.026 0.000 1.002 392 Q CA 2.345 58.238 55.803 0.150 0.000 0.868 392 Q CB -0.450 28.506 28.738 0.362 0.000 0.931 392 Q HN 0.712 nan 8.270 nan 0.000 0.414 393 Y N 0.574 120.836 120.300 -0.063 0.000 2.181 393 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 393 Y C 2.068 177.883 175.900 -0.141 0.000 1.146 393 Y CA 1.446 59.435 58.100 -0.185 0.000 1.164 393 Y CB 0.003 38.454 38.460 -0.015 0.000 0.982 393 Y HN -0.049 nan 8.280 nan 0.000 0.515 394 R N 0.012 120.286 120.500 -0.376 0.000 2.105 394 R HA -0.180 4.160 4.340 0.000 0.000 0.239 394 R C 2.480 178.434 176.300 -0.576 0.000 1.135 394 R CA 1.666 57.476 56.100 -0.483 0.000 0.967 394 R CB -0.317 29.781 30.300 -0.337 0.000 0.861 394 R HN 0.359 nan 8.270 nan 0.000 0.442 395 R N 0.417 120.591 120.500 -0.543 0.000 2.128 395 R HA -0.052 4.288 4.340 0.000 0.000 0.211 395 R C 0.832 176.945 176.300 -0.311 0.000 1.067 395 R CA 1.123 56.944 56.100 -0.467 0.000 1.010 395 R CB 0.270 30.283 30.300 -0.479 0.000 0.922 395 R HN 0.142 nan 8.270 nan 0.000 0.457 396 D N -0.347 119.899 120.400 -0.258 0.000 2.271 396 D HA -0.008 4.632 4.640 0.000 0.000 0.206 396 D C 1.659 177.873 176.300 -0.144 0.000 0.967 396 D CA 0.673 54.572 54.000 -0.168 0.000 0.867 396 D CB 0.600 41.324 40.800 -0.127 0.000 0.960 396 D HN 0.081 nan 8.370 nan 0.000 0.509 397 V N 0.276 120.057 119.914 -0.222 0.000 3.001 397 V HA -0.007 4.113 4.120 0.000 0.000 0.228 397 V C 1.816 177.841 176.094 -0.116 0.000 1.204 397 V CA -0.126 62.089 62.300 -0.140 0.000 1.247 397 V CB -0.248 31.516 31.823 -0.098 0.000 1.093 397 V HN -0.046 nan 8.190 nan 0.000 0.504 398 F N 2.538 122.067 119.950 -0.701 0.000 2.015 398 F HA -0.244 4.283 4.527 0.000 0.000 0.297 398 F C 2.633 178.264 175.800 -0.282 0.000 1.141 398 F CA 2.736 60.380 58.000 -0.592 0.000 1.192 398 F CB -0.736 37.663 39.000 -1.002 0.000 0.957 398 F HN 0.113 nan 8.300 nan 0.000 0.491 399 R N 0.753 120.966 120.500 -0.478 0.000 2.097 399 R HA -0.148 4.192 4.340 0.000 0.000 0.236 399 R C -0.754 175.447 176.300 -0.166 0.000 1.135 399 R CA 2.300 58.011 56.100 -0.647 0.000 0.934 399 R CB -1.887 27.902 30.300 -0.852 0.000 0.846 399 R HN 0.217 nan 8.270 nan 0.000 0.431 400 P HA -0.130 nan 4.420 nan 0.000 0.215 400 P C 1.048 178.434 177.300 0.143 0.000 1.153 400 P CA 1.270 64.375 63.100 0.008 0.000 0.853 400 P CB -0.244 31.452 31.700 -0.008 0.000 0.788 401 F N -1.068 118.952 119.950 0.117 0.000 2.069 401 F HA -0.244 4.283 4.527 0.000 0.000 0.298 401 F C 2.040 178.094 175.800 0.423 0.000 1.113 401 F CA 1.454 59.611 58.000 0.261 0.000 1.214 401 F CB -0.598 38.610 39.000 0.347 0.000 0.978 401 F HN -0.224 nan 8.300 nan 0.000 0.474 402 F N 1.242 121.345 119.950 0.255 0.000 2.134 402 F HA -0.202 4.325 4.527 0.000 0.000 0.299 402 F C 2.316 178.211 175.800 0.158 0.000 1.097 402 F CA 1.655 59.791 58.000 0.226 0.000 1.264 402 F CB -1.133 38.084 39.000 0.362 0.000 1.001 402 F HN 0.002 nan 8.300 nan 0.000 0.479 403 D N -0.031 120.547 120.400 0.297 0.000 2.116 403 D HA -0.228 4.412 4.640 0.000 0.000 0.193 403 D C 2.247 178.530 176.300 -0.029 0.000 0.998 403 D CA 1.428 55.522 54.000 0.156 0.000 0.836 403 D CB -0.453 40.395 40.800 0.079 0.000 0.951 403 D HN 0.400 nan 8.370 nan 0.000 0.449 404 E N -0.661 119.443 120.200 -0.160 0.000 2.086 404 E HA -0.242 4.108 4.350 0.000 0.000 0.200 404 E C 1.708 178.016 176.600 -0.487 0.000 1.012 404 E CA 1.286 57.441 56.400 -0.408 0.000 0.812 404 E CB -0.141 29.151 29.700 -0.680 0.000 0.743 404 E HN 0.456 nan 8.360 nan 0.000 0.453 405 Y N -0.610 119.569 120.300 -0.200 0.000 2.517 405 Y HA 0.112 4.662 4.550 0.000 0.000 0.281 405 Y C 1.913 177.710 175.900 -0.170 0.000 1.125 405 Y CA 0.203 58.179 58.100 -0.207 0.000 1.283 405 Y CB 0.367 38.646 38.460 -0.301 0.000 1.042 405 Y HN 0.041 nan 8.280 nan 0.000 0.547 406 L N -0.744 120.466 121.223 -0.022 0.000 2.470 406 L HA 0.131 4.471 4.340 0.000 0.000 0.219 406 L C 0.378 177.183 176.870 -0.109 0.000 1.071 406 L CA 0.492 55.293 54.840 -0.064 0.000 0.850 406 L CB 0.223 42.268 42.059 -0.024 0.000 1.040 406 L HN -0.147 nan 8.230 nan 0.000 0.475 407 K N 1.448 121.798 120.400 -0.082 0.000 2.423 407 K HA 0.308 4.628 4.320 0.000 0.000 0.234 407 K C -2.421 174.127 176.600 -0.088 0.000 1.051 407 K CA -1.858 54.372 56.287 -0.095 0.000 1.021 407 K CB 1.150 33.611 32.500 -0.065 0.000 1.474 407 K HN -0.180 nan 8.250 nan 0.000 0.474 408 P HA -0.095 nan 4.420 nan 0.000 0.262 408 P C 0.760 178.016 177.300 -0.073 0.000 1.182 408 P CA 1.051 64.104 63.100 -0.079 0.000 0.761 408 P CB 0.655 32.314 31.700 -0.067 0.000 0.795 409 G N 1.558 110.312 108.800 -0.076 0.000 2.213 409 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 409 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 409 G C 0.479 175.336 174.900 -0.072 0.000 0.992 409 G CA -0.117 44.944 45.100 -0.066 0.000 0.632 409 G HN 0.571 nan 8.290 nan 0.000 0.511 410 S N 0.847 116.495 115.700 -0.087 0.000 2.584 410 S HA 0.583 5.053 4.470 0.000 0.000 0.270 410 S C 0.937 175.473 174.600 -0.107 0.000 1.346 410 S CA 0.257 58.404 58.200 -0.088 0.000 1.018 410 S CB 1.224 64.370 63.200 -0.090 0.000 0.899 410 S HN 1.600 nan 8.310 nan 0.000 0.542 411 A N 2.545 125.309 122.820 -0.094 0.000 2.477 411 A HA 0.426 4.746 4.320 0.000 0.000 0.246 411 A C 0.506 178.003 177.584 -0.146 0.000 1.078 411 A CA -0.495 51.480 52.037 -0.102 0.000 0.770 411 A CB -0.063 18.891 19.000 -0.077 0.000 1.011 411 A HN 0.737 nan 8.150 nan 0.000 0.494 412 S N 0.570 116.160 115.700 -0.184 0.000 2.584 412 S HA 0.505 4.975 4.470 0.000 0.000 0.273 412 S C 0.184 174.618 174.600 -0.276 0.000 1.311 412 S CA -0.380 57.660 58.200 -0.267 0.000 1.034 412 S CB 1.147 64.165 63.200 -0.304 0.000 0.939 412 S HN 1.260 nan 8.310 nan 0.000 0.513 413 V N -0.074 119.710 119.914 -0.217 0.000 2.581 413 V HA 0.545 4.665 4.120 0.000 0.000 0.303 413 V C -0.789 175.249 176.094 -0.094 0.000 1.041 413 V CA -0.780 61.465 62.300 -0.091 0.000 0.907 413 V CB 1.220 33.121 31.823 0.130 0.000 0.994 413 V HN 0.878 nan 8.190 nan 0.000 0.442 414 H N 4.161 123.319 119.070 0.146 0.000 2.632 414 H HA 0.527 5.083 4.556 0.000 0.000 0.258 414 H C -0.701 174.730 175.328 0.171 0.000 1.278 414 H CA -0.648 55.493 56.048 0.156 0.000 1.352 414 H CB 1.251 31.077 29.762 0.107 0.000 1.418 414 H HN 0.427 nan 8.280 nan 0.000 0.513 415 L N 4.818 126.229 121.223 0.312 0.000 2.417 415 L HA 0.258 4.598 4.340 0.000 0.000 0.268 415 L C -1.277 175.727 176.870 0.223 0.000 1.158 415 L CA -1.529 53.449 54.840 0.231 0.000 0.819 415 L CB 0.297 42.428 42.059 0.120 0.000 1.112 415 L HN 0.404 nan 8.230 nan 0.000 0.458 416 P HA 0.207 nan 4.420 nan 0.000 0.323 416 P C -0.026 177.401 177.300 0.211 0.000 1.309 416 P CA -0.367 62.856 63.100 0.205 0.000 0.739 416 P CB 0.919 32.745 31.700 0.210 0.000 1.454 417 D N -0.983 119.579 120.400 0.270 0.000 2.084 417 D HA 0.065 4.705 4.640 0.000 0.000 0.196 417 D C 0.520 176.984 176.300 0.274 0.000 0.985 417 D CA 1.293 55.536 54.000 0.404 0.000 0.826 417 D CB -0.268 40.842 40.800 0.516 0.000 0.978 417 D HN 0.463 nan 8.370 nan 0.000 0.456 418 A N -0.212 122.657 122.820 0.081 0.000 2.422 418 A HA 0.641 4.961 4.320 0.000 0.000 0.302 418 A C -0.948 176.438 177.584 -0.331 0.000 1.041 418 A CA -0.515 51.348 52.037 -0.291 0.000 0.708 418 A CB 1.395 20.005 19.000 -0.650 0.000 1.257 418 A HN 0.075 nan 8.150 nan 0.000 0.414 419 I N 3.278 123.582 120.570 -0.442 0.000 2.405 419 I HA 0.367 4.537 4.170 0.000 0.000 0.280 419 I C -1.031 174.870 176.117 -0.360 0.000 1.027 419 I CA -0.041 60.938 61.300 -0.534 0.000 1.161 419 I CB 0.745 38.377 38.000 -0.612 0.000 1.300 419 I HN 0.498 nan 8.210 nan 0.000 0.463 420 I N 5.702 126.073 120.570 -0.332 0.000 2.569 420 I HA 0.298 4.468 4.170 0.000 0.000 0.296 420 I C -0.724 175.258 176.117 -0.224 0.000 1.028 420 I CA -0.997 60.132 61.300 -0.286 0.000 1.082 420 I CB 1.946 39.684 38.000 -0.436 0.000 1.264 420 I HN 0.331 nan 8.210 nan 0.000 0.429 421 Y N 5.420 125.344 120.300 -0.627 0.000 2.319 421 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 421 Y C 0.353 175.889 175.900 -0.606 0.000 1.133 421 Y CA -0.069 57.446 58.100 -0.975 0.000 1.265 421 Y CB 0.706 38.203 38.460 -1.606 0.000 1.218 421 Y HN 0.515 nan 8.280 nan 0.000 0.508 422 N N 3.732 121.821 118.700 -1.019 0.000 2.420 422 N HA 0.010 4.750 4.740 0.000 0.000 0.249 422 N C 0.339 175.482 175.510 -0.613 0.000 1.033 422 N CA 0.336 53.002 53.050 -0.640 0.000 0.944 422 N CB 1.090 39.289 38.487 -0.481 0.000 1.113 422 N HN 0.885 nan 8.380 nan 0.000 0.502 423 T N -0.133 114.294 114.554 -0.212 0.000 3.160 423 T HA 0.119 4.469 4.350 0.000 0.000 0.257 423 T C 1.312 176.075 174.700 0.104 0.000 1.147 423 T CA 0.364 62.545 62.100 0.134 0.000 1.064 423 T CB 0.252 69.275 68.868 0.259 0.000 0.949 423 T HN 0.442 nan 8.240 nan 0.000 0.526 424 G N 0.519 109.153 108.800 -0.277 0.000 2.828 424 G HA2 0.088 4.048 3.960 0.000 0.000 0.201 424 G HA3 0.088 4.048 3.960 0.000 0.000 0.201 424 G C 1.179 175.895 174.900 -0.307 0.000 1.102 424 G CA -0.041 44.743 45.100 -0.526 0.000 0.815 424 G HN 0.359 nan 8.290 nan 0.000 0.590 425 D N 0.443 120.665 120.400 -0.295 0.000 2.347 425 D HA 0.047 4.687 4.640 0.000 0.000 0.213 425 D C 0.347 176.518 176.300 -0.215 0.000 0.985 425 D CA 0.364 54.229 54.000 -0.226 0.000 0.879 425 D CB 0.212 40.884 40.800 -0.214 0.000 0.919 425 D HN 0.074 nan 8.370 nan 0.000 0.526 426 Q N 0.102 119.729 119.800 -0.288 0.000 2.457 426 Q HA -0.207 4.133 4.340 0.000 0.000 0.333 426 Q C -0.218 175.579 176.000 -0.338 0.000 1.448 426 Q CA 0.898 56.561 55.803 -0.233 0.000 0.891 426 Q CB -1.596 27.156 28.738 0.024 0.000 1.142 426 Q HN 0.578 nan 8.270 nan 0.000 0.375 427 K N -2.240 117.682 120.400 -0.797 0.000 2.658 427 K HA 0.510 4.830 4.320 0.000 0.000 0.293 427 K C -1.421 174.756 176.600 -0.704 0.000 1.026 427 K CA -0.963 55.028 56.287 -0.493 0.000 0.871 427 K CB 0.685 33.081 32.500 -0.174 0.000 1.524 427 K HN -0.022 nan 8.250 nan 0.000 0.400 428 W N 1.398 122.600 121.300 -0.162 0.000 2.316 428 W HA 0.328 4.988 4.660 0.000 0.000 0.321 428 W C -0.483 175.940 176.519 -0.159 0.000 1.203 428 W CA 0.197 57.469 57.345 -0.122 0.000 1.214 428 W CB 1.051 30.558 29.460 0.078 0.000 1.169 428 W HN 0.334 nan 8.180 nan 0.000 0.561 429 D N 2.227 122.575 120.400 -0.086 0.000 2.408 429 D HA 0.178 4.818 4.640 0.000 0.000 0.243 429 D C -1.334 174.640 176.300 -0.543 0.000 1.075 429 D CA -0.662 53.115 54.000 -0.371 0.000 0.832 429 D CB 1.115 41.499 40.800 -0.692 0.000 1.162 429 D HN 0.240 nan 8.370 nan 0.000 0.515 430 Y N 1.710 121.729 120.300 -0.468 0.000 2.434 430 Y HA 0.247 4.797 4.550 0.000 0.000 0.341 430 Y C -0.247 175.471 175.900 -0.302 0.000 0.965 430 Y CA -0.748 57.166 58.100 -0.310 0.000 1.205 430 Y CB 0.695 39.079 38.460 -0.125 0.000 1.121 430 Y HN 0.268 nan 8.280 nan 0.000 0.507 431 Y N 3.414 123.766 120.300 0.087 0.000 2.369 431 Y HA 0.278 4.828 4.550 0.000 0.000 0.337 431 Y C 1.453 177.457 175.900 0.173 0.000 0.961 431 Y CA -0.823 57.362 58.100 0.141 0.000 1.186 431 Y CB 1.056 39.623 38.460 0.179 0.000 1.139 431 Y HN 0.618 nan 8.280 nan 0.000 0.494 432 R N 1.353 122.041 120.500 0.314 0.000 2.096 432 R HA -0.143 4.197 4.340 0.000 0.000 0.240 432 R C 0.209 176.665 176.300 0.260 0.000 1.139 432 R CA 1.497 57.742 56.100 0.241 0.000 0.952 432 R CB 0.024 30.432 30.300 0.180 0.000 0.854 432 R HN 0.485 nan 8.270 nan 0.000 0.436 433 S N -0.719 115.147 115.700 0.277 0.000 2.756 433 S HA 0.350 4.820 4.470 0.000 0.000 0.303 433 S C -1.916 172.869 174.600 0.309 0.000 1.135 433 S CA -0.844 57.511 58.200 0.257 0.000 1.066 433 S CB 0.668 63.959 63.200 0.151 0.000 1.008 433 S HN 0.348 nan 8.310 nan 0.000 0.482 434 W N 6.569 127.969 121.300 0.166 0.000 2.915 434 W HA 0.663 5.323 4.660 0.000 0.000 0.337 434 W C -2.923 173.716 176.519 0.199 0.000 1.102 434 W CA -1.885 55.513 57.345 0.088 0.000 1.224 434 W CB 1.541 31.039 29.460 0.063 0.000 1.416 434 W HN 0.459 nan 8.180 nan 0.000 0.503 435 P HA 0.214 nan 4.420 nan 0.000 0.278 435 P C 0.274 177.289 177.300 -0.475 0.000 1.258 435 P CA -0.245 62.143 63.100 -1.187 0.000 0.811 435 P CB 1.737 32.577 31.700 -1.433 0.000 1.063 436 S N -0.278 115.184 115.700 -0.397 0.000 2.446 436 S HA 0.092 4.562 4.470 0.000 0.000 0.225 436 S C 0.737 175.225 174.600 -0.187 0.000 1.016 436 S CA 0.316 58.396 58.200 -0.200 0.000 0.943 436 S CB -0.740 62.379 63.200 -0.135 0.000 0.786 436 S HN 0.402 nan 8.310 nan 0.000 0.508 437 V N -0.213 119.554 119.914 -0.243 0.000 2.604 437 V HA 0.906 5.026 4.120 0.000 0.000 0.305 437 V C -0.210 175.760 176.094 -0.207 0.000 1.043 437 V CA -0.829 61.363 62.300 -0.179 0.000 0.888 437 V CB 0.318 32.061 31.823 -0.133 0.000 0.995 437 V HN 0.896 nan 8.190 nan 0.000 0.429 438 C N 1.984 121.197 119.300 -0.144 0.000 3.253 438 C HA 0.536 4.996 4.460 0.000 0.000 0.362 438 C C 1.014 175.962 174.990 -0.070 0.000 1.487 438 C CA 0.068 59.009 59.018 -0.129 0.000 1.179 438 C CB 1.096 28.738 27.740 -0.164 0.000 1.660 438 C HN 1.005 nan 8.230 nan 0.000 0.438 439 E N 0.795 120.970 120.200 -0.042 0.000 2.072 439 E HA 0.052 4.402 4.350 0.000 0.000 0.191 439 E C 0.167 176.761 176.600 -0.010 0.000 0.985 439 E CA 1.413 57.811 56.400 -0.003 0.000 0.801 439 E CB 0.116 29.842 29.700 0.044 0.000 0.750 439 E HN 0.663 nan 8.360 nan 0.000 0.452 440 S N -0.085 115.604 115.700 -0.019 0.000 2.672 440 S HA 0.275 4.745 4.470 0.000 0.000 0.291 440 S C -0.405 174.176 174.600 -0.032 0.000 1.145 440 S CA -0.659 57.530 58.200 -0.018 0.000 1.013 440 S CB 1.600 64.797 63.200 -0.004 0.000 1.017 440 S HN 0.265 nan 8.310 nan 0.000 0.487 441 N N -0.253 118.429 118.700 -0.031 0.000 2.994 441 N HA -0.153 4.587 4.740 0.000 0.000 0.221 441 N C -0.229 175.253 175.510 -0.047 0.000 0.900 441 N CA 0.982 54.011 53.050 -0.035 0.000 1.008 441 N CB -1.504 36.962 38.487 -0.035 0.000 1.053 441 N HN 0.613 nan 8.380 nan 0.000 0.580 442 C N -0.572 118.691 119.300 -0.061 0.000 2.500 442 C HA 0.269 4.729 4.460 0.000 0.000 0.367 442 C C 2.444 177.400 174.990 -0.058 0.000 1.283 442 C CA -0.081 58.891 59.018 -0.077 0.000 2.456 442 C CB 0.693 28.363 27.740 -0.116 0.000 2.457 442 C HN 0.465 nan 8.230 nan 0.000 0.632 443 T N 1.035 115.555 114.554 -0.057 0.000 2.665 443 T HA -0.008 4.342 4.350 0.000 0.000 0.268 443 T C 0.795 175.471 174.700 -0.040 0.000 1.035 443 T CA 2.022 64.099 62.100 -0.039 0.000 1.151 443 T CB -0.269 68.579 68.868 -0.033 0.000 0.862 443 T HN 0.927 nan 8.240 nan 0.000 0.438 444 G N -1.233 107.535 108.800 -0.054 0.000 2.788 444 G HA2 0.627 4.587 3.960 0.000 0.000 0.293 444 G HA3 0.627 4.587 3.960 0.000 0.000 0.293 444 G C -0.432 174.437 174.900 -0.052 0.000 1.305 444 G CA -0.248 44.824 45.100 -0.047 0.000 1.005 444 G HN 0.423 nan 8.290 nan 0.000 0.496 445 G N -1.393 107.384 108.800 -0.038 0.000 2.509 445 G HA2 0.562 4.522 3.960 0.000 0.000 0.328 445 G HA3 0.562 4.522 3.960 0.000 0.000 0.328 445 G C -0.278 174.602 174.900 -0.033 0.000 1.194 445 G CA -0.876 44.205 45.100 -0.032 0.000 0.967 445 G HN 0.598 nan 8.290 nan 0.000 0.488 446 L N 0.037 121.243 121.223 -0.028 0.000 2.452 446 L HA 0.304 4.644 4.340 0.000 0.000 0.267 446 L C 0.367 177.236 176.870 -0.002 0.000 1.188 446 L CA -0.183 54.641 54.840 -0.026 0.000 0.821 446 L CB 0.937 42.976 42.059 -0.034 0.000 1.102 446 L HN 0.331 nan 8.230 nan 0.000 0.470 447 T N 2.325 116.889 114.554 0.017 0.000 2.770 447 T HA 0.315 4.665 4.350 0.000 0.000 0.297 447 T C -2.447 172.281 174.700 0.047 0.000 0.997 447 T CA -1.376 60.762 62.100 0.064 0.000 0.949 447 T CB 1.111 70.037 68.868 0.096 0.000 0.941 447 T HN 0.285 nan 8.240 nan 0.000 0.457 448 P HA 0.187 nan 4.420 nan 0.000 0.271 448 P C -0.601 176.436 177.300 -0.439 0.000 1.233 448 P CA -0.644 62.248 63.100 -0.346 0.000 0.764 448 P CB 0.369 31.698 31.700 -0.617 0.000 0.825 449 L N 6.248 127.195 121.223 -0.461 0.000 2.288 449 L HA 0.345 4.685 4.340 0.000 0.000 0.283 449 L C -0.906 175.662 176.870 -0.503 0.000 1.072 449 L CA -0.606 53.873 54.840 -0.601 0.000 0.862 449 L CB -0.710 40.988 42.059 -0.601 0.000 1.245 449 L HN 0.210 nan 8.230 nan 0.000 0.432 450 Y N 4.180 124.315 120.300 -0.274 0.000 2.411 450 Y HA 0.280 4.830 4.550 0.000 0.000 0.333 450 Y C 0.227 175.958 175.900 -0.282 0.000 1.186 450 Y CA -0.107 57.851 58.100 -0.237 0.000 1.381 450 Y CB 0.567 38.901 38.460 -0.210 0.000 1.273 450 Y HN 0.409 nan 8.280 nan 0.000 0.546 451 L N 2.733 123.868 121.223 -0.145 0.000 2.395 451 L HA 0.606 4.946 4.340 0.000 0.000 0.269 451 L C 0.146 176.845 176.870 -0.285 0.000 1.133 451 L CA 0.151 54.779 54.840 -0.353 0.000 0.812 451 L CB 0.722 42.409 42.059 -0.619 0.000 1.125 451 L HN 0.814 nan 8.230 nan 0.000 0.452 452 A N 1.312 123.921 122.820 -0.352 0.000 2.566 452 A HA 0.587 4.907 4.320 0.000 0.000 0.292 452 A C -1.450 175.835 177.584 -0.499 0.000 1.112 452 A CA -0.854 50.973 52.037 -0.349 0.000 0.707 452 A CB 0.966 19.885 19.000 -0.136 0.000 1.302 452 A HN 0.710 nan 8.150 nan 0.000 0.409 453 D N 0.108 120.294 120.400 -0.357 0.000 2.443 453 D HA 0.370 5.010 4.640 0.000 0.000 0.239 453 D C 0.887 177.148 176.300 -0.066 0.000 1.136 453 D CA 0.945 54.852 54.000 -0.154 0.000 0.879 453 D CB 0.831 41.689 40.800 0.097 0.000 1.195 453 D HN 1.807 nan 8.370 nan 0.000 0.443 454 G N 1.655 110.451 108.800 -0.007 0.000 2.144 454 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 454 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 454 G C 0.282 175.248 174.900 0.109 0.000 0.988 454 G CA 0.112 45.248 45.100 0.061 0.000 0.659 454 G HN 0.819 nan 8.290 nan 0.000 0.522 455 H N -1.356 117.666 119.070 -0.080 0.000 2.770 455 H HA -0.040 4.516 4.556 0.000 0.000 0.309 455 H C 1.290 176.615 175.328 -0.005 0.000 1.206 455 H CA 2.177 58.131 56.048 -0.157 0.000 1.147 455 H CB -1.212 28.374 29.762 -0.294 0.000 1.422 455 H HN 1.457 nan 8.280 nan 0.000 0.420 456 G N -0.769 108.100 108.800 0.114 0.000 2.788 456 G HA2 0.728 4.688 3.960 0.000 0.000 0.293 456 G HA3 0.728 4.688 3.960 0.000 0.000 0.293 456 G C -0.950 173.961 174.900 0.018 0.000 1.305 456 G CA -1.028 44.110 45.100 0.063 0.000 1.005 456 G HN 0.161 nan 8.290 nan 0.000 0.496 457 L N 0.425 121.621 121.223 -0.045 0.000 2.408 457 L HA 0.701 5.041 4.340 0.000 0.000 0.268 457 L C -0.140 176.633 176.870 -0.161 0.000 0.986 457 L CA -0.755 54.002 54.840 -0.139 0.000 0.820 457 L CB 2.363 44.306 42.059 -0.193 0.000 1.303 457 L HN 0.620 nan 8.230 nan 0.000 0.411 458 S N 1.042 116.638 115.700 -0.173 0.000 2.564 458 S HA 0.558 5.028 4.470 0.000 0.000 0.274 458 S C -0.091 174.449 174.600 -0.100 0.000 1.124 458 S CA -0.519 57.619 58.200 -0.105 0.000 0.869 458 S CB 1.043 64.249 63.200 0.011 0.000 1.105 458 S HN 0.439 nan 8.310 nan 0.000 0.472 459 F N 1.717 121.723 119.950 0.094 0.000 2.811 459 F HA 0.217 4.744 4.527 0.000 0.000 0.301 459 F C 1.319 177.263 175.800 0.239 0.000 1.151 459 F CA 0.185 58.271 58.000 0.143 0.000 1.412 459 F CB 0.297 39.338 39.000 0.068 0.000 1.113 459 F HN 0.426 nan 8.300 nan 0.000 0.579 460 T N 0.394 115.124 114.554 0.293 0.000 2.832 460 T HA 0.026 4.376 4.350 0.000 0.000 0.313 460 T C -0.198 174.509 174.700 0.012 0.000 1.035 460 T CA -0.409 61.791 62.100 0.168 0.000 0.950 460 T CB -0.132 68.799 68.868 0.104 0.000 0.984 460 T HN 0.050 nan 8.240 nan 0.000 0.486 461 H N 5.722 124.581 119.070 -0.351 0.000 3.243 461 H HA -0.013 4.543 4.556 0.000 0.000 0.267 461 H C -2.411 172.661 175.328 -0.427 0.000 0.875 461 H CA -1.267 54.226 56.048 -0.925 0.000 1.413 461 H CB 0.257 29.486 29.762 -0.889 0.000 1.459 461 H HN 0.262 nan 8.280 nan 0.000 0.536 462 P HA 0.040 nan 4.420 nan 0.000 0.264 462 P C 0.362 177.684 177.300 0.037 0.000 1.229 462 P CA 0.249 63.284 63.100 -0.107 0.000 0.780 462 P CB 0.481 32.105 31.700 -0.127 0.000 0.808 463 A N 4.424 127.285 122.820 0.068 0.000 1.883 463 A HA 0.019 4.339 4.320 0.000 0.000 0.217 463 A C 1.257 178.854 177.584 0.023 0.000 1.186 463 A CA 1.462 53.529 52.037 0.051 0.000 0.624 463 A CB -1.085 17.913 19.000 -0.004 0.000 0.822 463 A HN 0.577 nan 8.150 nan 0.000 0.444 464 A N 0.361 123.180 122.820 -0.002 0.000 2.407 464 A HA 0.409 4.729 4.320 0.000 0.000 0.248 464 A C -0.136 177.414 177.584 -0.055 0.000 1.082 464 A CA -0.371 51.654 52.037 -0.021 0.000 0.785 464 A CB 0.081 19.071 19.000 -0.017 0.000 1.020 464 A HN 0.472 nan 8.150 nan 0.000 0.489 465 D N -0.228 120.130 120.400 -0.069 0.000 2.358 465 D HA 0.570 5.210 4.640 0.000 0.000 0.244 465 D C 0.414 176.522 176.300 -0.321 0.000 1.163 465 D CA 1.276 55.194 54.000 -0.136 0.000 0.945 465 D CB 1.621 42.423 40.800 0.005 0.000 1.152 465 D HN 0.863 nan 8.370 nan 0.000 0.451 466 G N -1.369 106.973 108.800 -0.764 0.000 2.368 466 G HA2 0.578 4.538 3.960 0.000 0.000 0.293 466 G HA3 0.578 4.538 3.960 0.000 0.000 0.293 466 G C -2.046 172.081 174.900 -1.289 0.000 1.467 466 G CA -0.078 44.490 45.100 -0.885 0.000 0.804 466 G HN 0.606 nan 8.290 nan 0.000 0.535 467 A N 0.207 122.647 122.820 -0.632 0.000 2.594 467 A HA 0.766 5.086 4.320 0.000 0.000 0.296 467 A C -2.092 175.546 177.584 0.089 0.000 1.061 467 A CA -0.676 51.222 52.037 -0.231 0.000 0.689 467 A CB 1.948 20.906 19.000 -0.069 0.000 1.280 467 A HN 0.556 nan 8.150 nan 0.000 0.406 468 D N 0.870 121.395 120.400 0.209 0.000 2.646 468 D HA 0.664 5.304 4.640 0.000 0.000 0.245 468 D C -0.603 175.841 176.300 0.239 0.000 1.099 468 D CA -0.045 54.079 54.000 0.206 0.000 0.849 468 D CB 2.184 43.058 40.800 0.123 0.000 1.448 468 D HN 0.325 nan 8.370 nan 0.000 0.489 469 S N 0.503 116.330 115.700 0.213 0.000 2.648 469 S HA 0.778 5.248 4.470 0.000 0.000 0.305 469 S C -1.185 173.581 174.600 0.277 0.000 1.094 469 S CA -0.660 57.652 58.200 0.188 0.000 0.983 469 S CB 1.138 64.398 63.200 0.100 0.000 1.101 469 S HN 0.458 nan 8.310 nan 0.000 0.514 470 Y N -1.689 118.691 120.300 0.133 0.000 2.609 470 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 470 Y C -1.622 174.336 175.900 0.097 0.000 1.129 470 Y CA -1.271 56.894 58.100 0.107 0.000 1.040 470 Y CB 0.531 39.058 38.460 0.112 0.000 1.310 470 Y HN 0.232 nan 8.280 nan 0.000 0.460 471 V N 2.812 122.848 119.914 0.204 0.000 2.311 471 V HA 0.364 4.484 4.120 0.000 0.000 0.275 471 V C -0.040 176.158 176.094 0.172 0.000 1.022 471 V CA -0.380 61.981 62.300 0.102 0.000 0.830 471 V CB 1.016 32.889 31.823 0.082 0.000 1.012 471 V HN 0.823 nan 8.190 nan 0.000 0.452 472 S N 3.674 119.445 115.700 0.117 0.000 2.411 472 S HA 0.189 4.659 4.470 0.000 0.000 0.304 472 S C -0.321 174.334 174.600 0.092 0.000 1.098 472 S CA -0.563 57.723 58.200 0.144 0.000 1.068 472 S CB 0.178 63.440 63.200 0.104 0.000 1.032 472 S HN 0.757 nan 8.310 nan 0.000 0.511 473 D N 5.405 125.876 120.400 0.117 0.000 2.359 473 D HA 0.403 5.043 4.640 0.000 0.000 0.230 473 D C -1.766 174.589 176.300 0.092 0.000 1.118 473 D CA -2.367 51.704 54.000 0.119 0.000 0.844 473 D CB 1.837 42.743 40.800 0.177 0.000 1.059 473 D HN 0.242 nan 8.370 nan 0.000 0.493 474 P HA -0.024 nan 4.420 nan 0.000 0.225 474 P C 0.764 177.972 177.300 -0.153 0.000 1.148 474 P CA 0.671 63.760 63.100 -0.019 0.000 0.779 474 P CB 0.267 32.028 31.700 0.100 0.000 0.780 475 A N -1.409 121.341 122.820 -0.117 0.000 2.167 475 A HA -0.075 4.245 4.320 0.000 0.000 0.214 475 A C 0.291 177.546 177.584 -0.548 0.000 1.151 475 A CA 0.973 52.825 52.037 -0.309 0.000 0.735 475 A CB -0.985 17.866 19.000 -0.249 0.000 0.802 475 A HN 0.271 nan 8.150 nan 0.000 0.467 476 H N -0.507 118.554 119.070 -0.015 0.000 2.429 476 H HA 0.286 4.842 4.556 0.000 0.000 0.231 476 H C -2.893 172.484 175.328 0.081 0.000 1.416 476 H CA -1.623 54.464 56.048 0.065 0.000 1.443 476 H CB 0.615 30.424 29.762 0.077 0.000 1.591 476 H HN 0.240 nan 8.280 nan 0.000 0.507 477 P HA 0.035 nan 4.420 nan 0.000 0.275 477 P C 0.162 177.661 177.300 0.332 0.000 1.228 477 P CA -0.405 62.759 63.100 0.106 0.000 0.786 477 P CB 1.701 33.279 31.700 -0.203 0.000 0.927 478 V N 4.804 124.897 119.914 0.299 0.000 2.479 478 V HA 0.074 4.194 4.120 0.000 0.000 0.281 478 V C -1.900 174.470 176.094 0.459 0.000 1.031 478 V CA -1.125 61.365 62.300 0.317 0.000 1.038 478 V CB -0.104 31.860 31.823 0.234 0.000 0.981 478 V HN 0.555 nan 8.190 nan 0.000 0.478 479 P HA 0.084 nan 4.420 nan 0.000 0.271 479 P C 0.519 177.978 177.300 0.264 0.000 1.226 479 P CA -0.248 63.041 63.100 0.316 0.000 0.765 479 P CB 0.319 32.023 31.700 0.006 0.000 0.835 480 F N 5.111 125.105 119.950 0.073 0.000 2.216 480 F HA 0.035 4.562 4.527 0.000 0.000 0.300 480 F C 0.573 176.293 175.800 -0.133 0.000 1.085 480 F CA 0.463 58.384 58.000 -0.131 0.000 1.326 480 F CB -0.702 37.797 39.000 -0.835 0.000 1.027 480 F HN 0.126 nan 8.300 nan 0.000 0.497 481 I N -2.531 117.472 120.570 -0.946 0.000 2.894 481 I HA 0.491 4.661 4.170 0.000 0.000 0.302 481 I C -0.224 175.631 176.117 -0.436 0.000 1.188 481 I CA -1.456 59.441 61.300 -0.672 0.000 1.014 481 I CB 1.864 39.310 38.000 -0.922 0.000 1.242 481 I HN -0.186 nan 8.210 nan 0.000 0.430 482 S N 2.832 118.384 115.700 -0.248 0.000 2.593 482 S HA 0.040 4.510 4.470 0.000 0.000 0.303 482 S C 0.248 174.752 174.600 -0.160 0.000 1.267 482 S CA -0.233 57.866 58.200 -0.168 0.000 1.047 482 S CB -0.069 63.061 63.200 -0.116 0.000 0.777 482 S HN 0.537 nan 8.310 nan 0.000 0.498 483 R N 2.423 122.830 120.500 -0.156 0.000 2.539 483 R HA 0.359 4.699 4.340 0.000 0.000 0.275 483 R C -2.169 174.087 176.300 -0.073 0.000 1.077 483 R CA -1.246 54.773 56.100 -0.134 0.000 1.097 483 R CB 0.013 30.179 30.300 -0.224 0.000 1.018 483 R HN 0.466 nan 8.270 nan 0.000 0.483 484 P HA 0.251 nan 4.420 nan 0.000 0.296 484 P C -1.483 175.840 177.300 0.038 0.000 1.301 484 P CA -0.460 62.635 63.100 -0.010 0.000 0.862 484 P CB 0.828 32.525 31.700 -0.005 0.000 1.046 485 F N 1.918 121.791 119.950 -0.128 0.000 2.529 485 F HA 0.688 5.215 4.527 0.000 0.000 0.320 485 F C -1.291 174.402 175.800 -0.178 0.000 1.118 485 F CA -0.730 57.164 58.000 -0.176 0.000 0.915 485 F CB 1.731 40.549 39.000 -0.303 0.000 1.161 485 F HN 0.503 nan 8.300 nan 0.000 0.445 486 A N 5.660 127.823 122.820 -1.095 0.000 2.342 486 A HA 0.477 4.797 4.320 0.000 0.000 0.323 486 A C -0.110 176.618 177.584 -1.428 0.000 1.125 486 A CA -0.622 50.854 52.037 -0.934 0.000 0.785 486 A CB 0.336 19.101 19.000 -0.391 0.000 1.221 486 A HN 0.911 nan 8.150 nan 0.000 0.463 487 F N 1.569 120.992 119.950 -0.878 0.000 2.373 487 F HA -0.185 4.342 4.527 0.000 0.000 0.300 487 F C 2.433 178.002 175.800 -0.385 0.000 1.080 487 F CA 1.672 59.308 58.000 -0.608 0.000 1.417 487 F CB 0.167 38.920 39.000 -0.411 0.000 1.070 487 F HN 0.664 nan 8.300 nan 0.000 0.546 488 A N -0.773 121.949 122.820 -0.163 0.000 2.119 488 A HA -0.077 4.243 4.320 0.000 0.000 0.216 488 A C 1.218 178.769 177.584 -0.056 0.000 1.152 488 A CA 0.241 52.233 52.037 -0.076 0.000 0.708 488 A CB -0.447 18.519 19.000 -0.057 0.000 0.805 488 A HN 0.337 nan 8.150 nan 0.000 0.460 489 Q N 1.013 120.739 119.800 -0.123 0.000 2.641 489 Q HA 0.117 4.457 4.340 0.000 0.000 0.225 489 Q C 1.277 177.398 176.000 0.201 0.000 1.309 489 Q CA 0.195 56.005 55.803 0.012 0.000 0.935 489 Q CB 0.198 28.926 28.738 -0.017 0.000 1.557 489 Q HN 0.722 nan 8.270 nan 0.000 0.563 490 S N -0.047 115.757 115.700 0.174 0.000 2.382 490 S HA -0.212 4.258 4.470 0.000 0.000 0.228 490 S C 1.941 176.690 174.600 0.248 0.000 1.027 490 S CA 1.478 59.835 58.200 0.261 0.000 0.991 490 S CB -0.187 63.113 63.200 0.167 0.000 0.823 490 S HN 0.593 nan 8.310 nan 0.000 0.469 491 S N 2.053 117.846 115.700 0.156 0.000 2.419 491 S HA -0.050 4.420 4.470 0.000 0.000 0.235 491 S C 1.897 176.577 174.600 0.133 0.000 1.019 491 S CA 0.859 59.125 58.200 0.109 0.000 0.982 491 S CB -0.483 62.757 63.200 0.066 0.000 0.789 491 S HN 0.624 nan 8.310 nan 0.000 0.490 492 R N -0.926 119.706 120.500 0.220 0.000 2.206 492 R HA 0.160 4.500 4.340 0.000 0.000 0.198 492 R C 2.033 178.494 176.300 0.269 0.000 0.986 492 R CA 0.470 56.699 56.100 0.215 0.000 1.029 492 R CB -0.248 30.219 30.300 0.278 0.000 0.966 492 R HN 0.649 nan 8.270 nan 0.000 0.487 493 W N 2.946 124.394 121.300 0.247 0.000 2.418 493 W HA -0.094 4.566 4.660 0.000 0.000 0.292 493 W C 1.078 177.775 176.519 0.298 0.000 1.213 493 W CA 1.093 58.599 57.345 0.270 0.000 1.283 493 W CB 0.098 29.763 29.460 0.343 0.000 1.119 493 W HN -0.060 nan 8.180 nan 0.000 0.542 494 K N 0.151 120.614 120.400 0.104 0.000 2.009 494 K HA -0.169 4.151 4.320 0.000 0.000 0.210 494 K C -0.813 175.710 176.600 -0.129 0.000 1.049 494 K CA 1.766 58.026 56.287 -0.046 0.000 0.929 494 K CB -1.644 30.887 32.500 0.050 0.000 0.714 494 K HN 0.164 nan 8.250 nan 0.000 0.440 495 P HA -0.049 nan 4.420 nan 0.000 0.263 495 P C 0.620 177.813 177.300 -0.178 0.000 1.448 495 P CA -0.036 62.975 63.100 -0.148 0.000 0.983 495 P CB -0.566 31.073 31.700 -0.101 0.000 1.481 496 W N 0.105 121.227 121.300 -0.296 0.000 2.364 496 W HA -0.089 4.571 4.660 0.000 0.000 0.281 496 W C 0.550 176.931 176.519 -0.230 0.000 1.219 496 W CA 0.129 57.295 57.345 -0.299 0.000 1.220 496 W CB -1.313 27.934 29.460 -0.355 0.000 1.127 496 W HN -0.126 nan 8.180 nan 0.000 0.556 497 L N 1.973 122.596 121.223 -0.999 0.000 2.376 497 L HA -0.121 4.219 4.340 0.000 0.000 0.219 497 L C 2.088 178.680 176.870 -0.463 0.000 1.133 497 L CA 1.240 55.519 54.840 -0.936 0.000 0.816 497 L CB -0.289 41.358 42.059 -0.687 0.000 0.933 497 L HN 0.009 nan 8.230 nan 0.000 0.449 498 V N -4.867 114.761 119.914 -0.477 0.000 3.483 498 V HA 0.179 4.299 4.120 0.000 0.000 0.301 498 V C 0.920 176.949 176.094 -0.107 0.000 1.389 498 V CA -0.441 61.594 62.300 -0.441 0.000 1.101 498 V CB -0.113 31.254 31.823 -0.761 0.000 0.971 498 V HN 0.116 nan 8.190 nan 0.000 0.434 499 Q N 1.956 121.710 119.800 -0.076 0.000 2.432 499 Q HA 0.172 4.512 4.340 0.000 0.000 0.264 499 Q C -0.185 175.796 176.000 -0.032 0.000 1.035 499 Q CA 0.449 56.257 55.803 0.009 0.000 0.908 499 Q CB 0.619 29.354 28.738 -0.004 0.000 1.280 499 Q HN 0.555 nan 8.270 nan 0.000 0.455 500 D N 1.647 121.913 120.400 -0.223 0.000 2.417 500 D HA -0.049 4.591 4.640 0.000 0.000 0.250 500 D C -0.123 176.019 176.300 -0.263 0.000 1.166 500 D CA 0.192 53.822 54.000 -0.618 0.000 0.881 500 D CB 0.650 40.929 40.800 -0.868 0.000 1.164 500 D HN 0.131 nan 8.370 nan 0.000 0.467 501 Q N 3.682 123.370 119.800 -0.187 0.000 2.296 501 Q HA 0.128 4.468 4.340 0.000 0.000 0.273 501 Q C 0.955 176.915 176.000 -0.067 0.000 0.900 501 Q CA -0.040 55.736 55.803 -0.047 0.000 0.993 501 Q CB 0.315 29.076 28.738 0.039 0.000 1.132 501 Q HN 0.482 nan 8.270 nan 0.000 0.439 502 R N 0.001 120.427 120.500 -0.122 0.000 2.140 502 R HA -0.035 4.305 4.340 0.000 0.000 0.213 502 R C 1.883 178.143 176.300 -0.066 0.000 1.059 502 R CA 0.563 56.604 56.100 -0.098 0.000 1.000 502 R CB 0.362 30.585 30.300 -0.128 0.000 0.910 502 R HN 0.379 nan 8.270 nan 0.000 0.455 503 E N 1.214 121.377 120.200 -0.061 0.000 2.051 503 E HA -0.196 4.154 4.350 0.000 0.000 0.192 503 E C 1.878 178.467 176.600 -0.018 0.000 0.991 503 E CA 1.399 57.775 56.400 -0.041 0.000 0.799 503 E CB -0.051 29.625 29.700 -0.041 0.000 0.748 503 E HN 0.279 nan 8.360 nan 0.000 0.449 504 A N 1.334 124.156 122.820 0.005 0.000 1.908 504 A HA -0.291 4.029 4.320 0.000 0.000 0.218 504 A C 2.130 179.705 177.584 -0.015 0.000 1.181 504 A CA 1.922 53.970 52.037 0.020 0.000 0.627 504 A CB -0.841 18.194 19.000 0.059 0.000 0.818 504 A HN 0.582 nan 8.150 nan 0.000 0.445 505 E N 0.554 120.738 120.200 -0.027 0.000 2.160 505 E HA -0.199 4.151 4.350 0.000 0.000 0.195 505 E C 1.848 178.416 176.600 -0.054 0.000 0.991 505 E CA 1.675 58.048 56.400 -0.046 0.000 0.810 505 E CB -0.199 29.473 29.700 -0.047 0.000 0.742 505 E HN 0.697 nan 8.360 nan 0.000 0.466 506 S N -0.347 115.326 115.700 -0.045 0.000 2.561 506 S HA 0.038 4.508 4.470 0.000 0.000 0.225 506 S C 0.749 175.327 174.600 -0.037 0.000 0.977 506 S CA -0.339 57.835 58.200 -0.045 0.000 0.926 506 S CB -0.098 63.078 63.200 -0.041 0.000 0.769 506 S HN 0.117 nan 8.310 nan 0.000 0.533 507 R N 1.922 122.404 120.500 -0.030 0.000 2.459 507 R HA 0.320 4.660 4.340 0.000 0.000 0.281 507 R C -1.761 174.529 176.300 -0.018 0.000 1.050 507 R CA -1.919 54.171 56.100 -0.016 0.000 1.055 507 R CB 0.432 30.733 30.300 0.002 0.000 1.045 507 R HN 0.166 nan 8.270 nan 0.000 0.495 508 P HA -0.056 nan 4.420 nan 0.000 0.241 508 P C -0.359 176.984 177.300 0.072 0.000 1.191 508 P CA 0.828 63.942 63.100 0.023 0.000 0.771 508 P CB 0.241 31.955 31.700 0.023 0.000 0.929 509 D N -0.544 119.893 120.400 0.062 0.000 2.525 509 D HA 0.138 4.778 4.640 0.000 0.000 0.229 509 D C -0.252 175.993 176.300 -0.092 0.000 1.202 509 D CA -0.844 53.231 54.000 0.124 0.000 0.828 509 D CB -0.285 40.610 40.800 0.158 0.000 1.008 509 D HN -0.083 nan 8.370 nan 0.000 0.493 510 V N 0.692 120.488 119.914 -0.195 0.000 2.509 510 V HA 0.199 4.319 4.120 0.000 0.000 0.289 510 V C -0.256 175.672 176.094 -0.277 0.000 1.026 510 V CA -1.119 60.982 62.300 -0.331 0.000 0.872 510 V CB 1.927 33.661 31.823 -0.148 0.000 1.017 510 V HN 0.061 nan 8.190 nan 0.000 0.436 511 V N 5.041 124.717 119.914 -0.397 0.000 2.583 511 V HA 0.595 4.715 4.120 0.000 0.000 0.287 511 V C 0.292 176.340 176.094 -0.076 0.000 1.051 511 V CA 0.801 63.031 62.300 -0.117 0.000 1.010 511 V CB 1.815 33.699 31.823 0.101 0.000 0.988 511 V HN 0.995 nan 8.190 nan 0.000 0.478 512 T N 6.570 121.043 114.554 -0.135 0.000 2.881 512 T HA 0.631 4.981 4.350 0.000 0.000 0.290 512 T C -1.580 172.992 174.700 -0.214 0.000 1.000 512 T CA -0.107 61.946 62.100 -0.079 0.000 0.978 512 T CB 1.131 69.964 68.868 -0.058 0.000 0.997 512 T HN 0.522 nan 8.240 nan 0.000 0.443 513 Y N 1.588 121.911 120.300 0.038 0.000 2.462 513 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 513 Y C 0.310 176.194 175.900 -0.027 0.000 0.976 513 Y CA -1.127 56.974 58.100 0.001 0.000 1.044 513 Y CB 1.738 40.151 38.460 -0.079 0.000 1.230 513 Y HN 0.663 nan 8.280 nan 0.000 0.455 514 E N 0.056 120.320 120.200 0.107 0.000 2.390 514 E HA 0.527 4.877 4.350 0.000 0.000 0.277 514 E C -1.328 175.276 176.600 0.008 0.000 0.939 514 E CA -1.050 55.371 56.400 0.036 0.000 0.769 514 E CB 2.149 31.864 29.700 0.026 0.000 1.251 514 E HN 0.588 nan 8.360 nan 0.000 0.450 515 T N -0.263 114.276 114.554 -0.025 0.000 2.847 515 T HA 0.272 4.622 4.350 0.000 0.000 0.279 515 T C 0.312 175.019 174.700 0.012 0.000 0.984 515 T CA -0.829 61.257 62.100 -0.023 0.000 0.988 515 T CB 0.950 69.788 68.868 -0.051 0.000 1.040 515 T HN 0.465 nan 8.240 nan 0.000 0.528 516 E N 0.520 120.734 120.200 0.025 0.000 2.390 516 E HA 0.198 4.548 4.350 0.000 0.000 0.261 516 E C -0.051 176.579 176.600 0.050 0.000 1.076 516 E CA -0.514 55.907 56.400 0.035 0.000 0.905 516 E CB 0.801 30.523 29.700 0.038 0.000 0.984 516 E HN 0.457 nan 8.360 nan 0.000 0.427 517 V N 3.613 123.558 119.914 0.052 0.000 2.539 517 V HA -0.150 3.970 4.120 0.000 0.000 0.294 517 V C 0.773 176.916 176.094 0.081 0.000 0.994 517 V CA 0.548 62.890 62.300 0.070 0.000 1.169 517 V CB -0.918 30.940 31.823 0.059 0.000 0.898 517 V HN 0.440 nan 8.190 nan 0.000 0.471 518 L N 4.897 126.184 121.223 0.107 0.000 2.578 518 L HA -0.014 4.326 4.340 0.000 0.000 0.279 518 L C 1.219 178.141 176.870 0.087 0.000 1.227 518 L CA 0.285 55.188 54.840 0.105 0.000 0.900 518 L CB -0.040 42.099 42.059 0.134 0.000 1.144 518 L HN 0.619 nan 8.230 nan 0.000 0.496 519 D N 0.868 121.309 120.400 0.069 0.000 2.197 519 D HA -0.013 4.627 4.640 0.000 0.000 0.212 519 D C 0.068 176.394 176.300 0.044 0.000 0.963 519 D CA 0.936 54.967 54.000 0.051 0.000 0.864 519 D CB 0.474 41.300 40.800 0.042 0.000 1.009 519 D HN 0.661 nan 8.370 nan 0.000 0.479 520 E N 0.555 120.780 120.200 0.041 0.000 2.256 520 E HA 0.439 4.789 4.350 0.000 0.000 0.267 520 E C -2.506 174.116 176.600 0.037 0.000 0.892 520 E CA -2.171 54.245 56.400 0.027 0.000 0.775 520 E CB 1.714 31.420 29.700 0.010 0.000 1.207 520 E HN -0.078 nan 8.360 nan 0.000 0.420 521 P HA 0.030 nan 4.420 nan 0.000 0.271 521 P C -0.533 176.799 177.300 0.054 0.000 1.216 521 P CA -0.293 62.826 63.100 0.033 0.000 0.776 521 P CB 0.761 32.451 31.700 -0.017 0.000 0.881 522 V N 4.328 124.324 119.914 0.137 0.000 2.398 522 V HA 0.361 4.481 4.120 0.000 0.000 0.286 522 V C 0.813 177.026 176.094 0.199 0.000 1.026 522 V CA -0.586 61.815 62.300 0.169 0.000 0.868 522 V CB 1.224 33.210 31.823 0.272 0.000 0.982 522 V HN 0.515 nan 8.190 nan 0.000 0.443 523 R N 3.481 124.040 120.500 0.097 0.000 2.346 523 R HA 0.746 5.086 4.340 0.000 0.000 0.311 523 R C -1.156 175.193 176.300 0.080 0.000 0.983 523 R CA -0.329 55.801 56.100 0.050 0.000 0.880 523 R CB 1.809 32.112 30.300 0.005 0.000 1.100 523 R HN 0.671 nan 8.270 nan 0.000 0.453 524 V N -0.219 119.734 119.914 0.065 0.000 2.709 524 V HA 0.690 4.810 4.120 0.000 0.000 0.308 524 V C -0.750 175.368 176.094 0.040 0.000 1.062 524 V CA -0.720 61.628 62.300 0.079 0.000 0.901 524 V CB 1.923 33.850 31.823 0.174 0.000 1.003 524 V HN 0.694 nan 8.190 nan 0.000 0.425 525 S N 2.272 117.984 115.700 0.021 0.000 2.689 525 S HA 0.887 5.357 4.470 0.000 0.000 0.274 525 S C -0.180 174.399 174.600 -0.036 0.000 1.176 525 S CA 0.684 58.923 58.200 0.065 0.000 1.014 525 S CB 0.735 63.949 63.200 0.023 0.000 1.071 525 S HN 2.596 nan 8.310 nan 0.000 0.478 526 G N 1.929 110.757 108.800 0.048 0.000 2.302 526 G HA2 0.168 4.128 3.960 0.000 0.000 0.276 526 G HA3 0.168 4.128 3.960 0.000 0.000 0.276 526 G C -1.763 173.078 174.900 -0.098 0.000 1.316 526 G CA -0.151 44.782 45.100 -0.277 0.000 0.988 526 G HN 1.184 nan 8.290 nan 0.000 0.479 527 V N 2.394 122.197 119.914 -0.186 0.000 2.333 527 V HA 0.500 4.620 4.120 0.000 0.000 0.274 527 V C -1.951 174.094 176.094 -0.082 0.000 1.028 527 V CA -1.152 61.091 62.300 -0.096 0.000 0.851 527 V CB 1.214 32.965 31.823 -0.120 0.000 1.000 527 V HN 0.562 nan 8.190 nan 0.000 0.456 528 P HA 0.317 nan 4.420 nan 0.000 0.275 528 P C -0.777 176.461 177.300 -0.104 0.000 1.228 528 P CA -0.125 62.940 63.100 -0.060 0.000 0.786 528 P CB 0.940 32.626 31.700 -0.023 0.000 0.927 529 V N 1.388 121.200 119.914 -0.170 0.000 2.656 529 V HA 0.628 4.748 4.120 0.000 0.000 0.307 529 V C 0.007 175.853 176.094 -0.414 0.000 1.051 529 V CA -0.999 61.115 62.300 -0.309 0.000 0.893 529 V CB 1.818 33.439 31.823 -0.336 0.000 0.999 529 V HN 0.616 nan 8.190 nan 0.000 0.426 530 A N 2.239 124.658 122.820 -0.668 0.000 2.316 530 A HA 0.552 4.873 4.320 0.000 0.000 0.311 530 A C -0.364 176.830 177.584 -0.650 0.000 1.339 530 A CA -0.205 51.400 52.037 -0.719 0.000 0.960 530 A CB -0.090 18.216 19.000 -1.156 0.000 1.152 530 A HN 0.818 nan 8.150 nan 0.000 0.547 531 D N 2.549 122.735 120.400 -0.356 0.000 2.456 531 D HA 0.428 5.068 4.640 0.000 0.000 0.219 531 D C -0.850 175.331 176.300 -0.199 0.000 1.126 531 D CA 0.180 54.075 54.000 -0.175 0.000 0.890 531 D CB 0.497 41.317 40.800 0.034 0.000 1.025 531 D HN 0.409 nan 8.370 nan 0.000 0.511 532 L N 3.714 124.773 121.223 -0.274 0.000 2.333 532 L HA 0.597 4.937 4.340 0.000 0.000 0.280 532 L C -1.626 175.101 176.870 -0.239 0.000 1.004 532 L CA -0.517 54.203 54.840 -0.200 0.000 0.820 532 L CB 0.878 42.818 42.059 -0.199 0.000 1.247 532 L HN 0.099 nan 8.230 nan 0.000 0.416 533 F N 5.430 125.401 119.950 0.035 0.000 2.307 533 F HA 0.764 5.291 4.527 0.000 0.000 0.369 533 F C 0.416 176.200 175.800 -0.028 0.000 1.076 533 F CA -0.225 57.790 58.000 0.025 0.000 1.149 533 F CB 1.228 40.211 39.000 -0.027 0.000 1.410 533 F HN 0.669 nan 8.300 nan 0.000 0.481 534 A N 1.935 124.767 122.820 0.020 0.000 2.435 534 A HA 0.961 5.281 4.320 0.000 0.000 0.304 534 A C -1.224 176.347 177.584 -0.021 0.000 1.064 534 A CA -0.716 51.220 52.037 -0.169 0.000 0.727 534 A CB 1.348 19.865 19.000 -0.805 0.000 1.284 534 A HN 0.705 nan 8.150 nan 0.000 0.415 535 A N 0.393 123.261 122.820 0.080 0.000 2.365 535 A HA 0.861 5.181 4.320 0.000 0.000 0.318 535 A C -0.224 177.537 177.584 0.296 0.000 1.091 535 A CA -0.196 51.958 52.037 0.194 0.000 0.763 535 A CB 1.510 20.586 19.000 0.127 0.000 1.248 535 A HN 1.439 nan 8.150 nan 0.000 0.442 536 T N -0.317 114.436 114.554 0.331 0.000 2.863 536 T HA 0.439 4.789 4.350 0.000 0.000 0.285 536 T C 1.183 175.967 174.700 0.140 0.000 1.009 536 T CA 0.255 62.508 62.100 0.255 0.000 0.989 536 T CB 1.190 70.226 68.868 0.280 0.000 1.004 536 T HN 1.380 nan 8.240 nan 0.000 0.455 537 S N 2.550 118.298 115.700 0.080 0.000 2.555 537 S HA 0.229 4.699 4.470 0.000 0.000 0.230 537 S C 1.125 175.758 174.600 0.055 0.000 0.978 537 S CA 0.295 58.530 58.200 0.058 0.000 0.934 537 S CB -0.402 62.821 63.200 0.037 0.000 0.766 537 S HN 0.903 nan 8.310 nan 0.000 0.533 538 G N 0.740 109.576 108.800 0.060 0.000 2.606 538 G HA2 0.450 4.410 3.960 0.000 0.000 0.262 538 G HA3 0.450 4.410 3.960 0.000 0.000 0.262 538 G C 0.486 175.433 174.900 0.077 0.000 1.394 538 G CA 0.136 45.268 45.100 0.054 0.000 1.044 538 G HN 0.356 nan 8.290 nan 0.000 0.553 539 T N -2.256 112.347 114.554 0.082 0.000 3.044 539 T HA 0.298 4.648 4.350 0.000 0.000 0.260 539 T C -0.172 174.625 174.700 0.162 0.000 1.019 539 T CA 0.065 62.231 62.100 0.110 0.000 0.921 539 T CB 0.450 69.388 68.868 0.117 0.000 1.053 539 T HN 0.380 nan 8.240 nan 0.000 0.533 540 D N -0.200 120.273 120.400 0.122 0.000 2.599 540 D HA 0.667 5.307 4.640 0.000 0.000 0.252 540 D C -1.550 174.751 176.300 0.001 0.000 1.232 540 D CA -0.250 53.814 54.000 0.106 0.000 0.819 540 D CB 2.455 43.293 40.800 0.064 0.000 1.401 540 D HN -0.011 nan 8.370 nan 0.000 0.429 541 S N 0.414 116.069 115.700 -0.076 0.000 2.608 541 S HA 0.298 4.768 4.470 0.000 0.000 0.285 541 S C -2.066 172.201 174.600 -0.554 0.000 1.108 541 S CA -0.776 57.199 58.200 -0.375 0.000 0.858 541 S CB 1.376 64.221 63.200 -0.591 0.000 1.077 541 S HN 0.346 nan 8.310 nan 0.000 0.450 542 D N 1.027 121.056 120.400 -0.618 0.000 2.163 542 D HA 0.492 5.132 4.640 0.000 0.000 0.248 542 D C -1.200 174.675 176.300 -0.709 0.000 1.035 542 D CA 0.009 53.726 54.000 -0.471 0.000 0.872 542 D CB 0.839 41.502 40.800 -0.228 0.000 1.183 542 D HN 0.420 nan 8.370 nan 0.000 0.445 543 W N 1.579 122.833 121.300 -0.077 0.000 2.362 543 W HA 0.445 5.105 4.660 0.000 0.000 0.316 543 W C -0.695 175.778 176.519 -0.078 0.000 1.024 543 W CA -0.920 56.373 57.345 -0.087 0.000 1.270 543 W CB 1.212 30.559 29.460 -0.188 0.000 1.273 543 W HN -0.059 nan 8.180 nan 0.000 0.424 544 V N 5.012 124.957 119.914 0.052 0.000 2.370 544 V HA 0.406 4.526 4.120 0.000 0.000 0.279 544 V C -0.128 175.956 176.094 -0.017 0.000 1.029 544 V CA -0.872 61.322 62.300 -0.177 0.000 0.870 544 V CB 1.028 32.445 31.823 -0.678 0.000 0.984 544 V HN 0.285 nan 8.190 nan 0.000 0.451 545 V N 5.755 125.734 119.914 0.108 0.000 2.459 545 V HA 0.516 4.636 4.120 0.000 0.000 0.295 545 V C -0.135 176.022 176.094 0.105 0.000 1.029 545 V CA -0.933 61.437 62.300 0.116 0.000 0.874 545 V CB 1.803 33.706 31.823 0.135 0.000 0.985 545 V HN 0.811 nan 8.190 nan 0.000 0.438 546 K N 4.391 124.841 120.400 0.083 0.000 2.450 546 K HA 0.532 4.852 4.320 0.000 0.000 0.257 546 K C -1.275 175.390 176.600 0.109 0.000 0.953 546 K CA -0.821 55.543 56.287 0.128 0.000 0.844 546 K CB 2.370 34.953 32.500 0.139 0.000 1.103 546 K HN 0.468 nan 8.250 nan 0.000 0.429 547 L N 5.067 126.363 121.223 0.121 0.000 2.281 547 L HA 0.449 4.789 4.340 0.000 0.000 0.285 547 L C -1.029 175.941 176.870 0.166 0.000 1.074 547 L CA -0.053 54.857 54.840 0.117 0.000 0.817 547 L CB 0.322 42.454 42.059 0.121 0.000 1.168 547 L HN 0.545 nan 8.230 nan 0.000 0.434 548 I N 4.073 124.745 120.570 0.170 0.000 2.608 548 I HA 0.332 4.502 4.170 0.000 0.000 0.295 548 I C -0.981 175.326 176.117 0.317 0.000 1.049 548 I CA -0.646 60.780 61.300 0.209 0.000 1.063 548 I CB 2.101 40.190 38.000 0.149 0.000 1.248 548 I HN 0.520 nan 8.210 nan 0.000 0.424 549 D N 5.888 126.512 120.400 0.374 0.000 2.427 549 D HA 0.278 4.918 4.640 0.000 0.000 0.226 549 D C -0.839 175.683 176.300 0.369 0.000 1.076 549 D CA -0.311 54.005 54.000 0.527 0.000 0.849 549 D CB 1.244 42.342 40.800 0.498 0.000 1.052 549 D HN 0.099 nan 8.370 nan 0.000 0.515 550 V N 4.650 124.741 119.914 0.294 0.000 2.470 550 V HA 0.132 4.252 4.120 0.000 0.000 0.276 550 V C 0.852 177.004 176.094 0.097 0.000 1.040 550 V CA -0.690 61.715 62.300 0.175 0.000 1.008 550 V CB 0.779 32.667 31.823 0.108 0.000 0.990 550 V HN 0.487 nan 8.190 nan 0.000 0.477 551 Q N 4.993 124.802 119.800 0.015 0.000 2.492 551 Q HA 0.275 4.615 4.340 0.000 0.000 0.238 551 Q C -2.270 173.560 176.000 -0.284 0.000 1.045 551 Q CA -2.103 53.539 55.803 -0.268 0.000 0.934 551 Q CB -0.119 28.568 28.738 -0.085 0.000 1.276 551 Q HN 0.452 nan 8.270 nan 0.000 0.521 552 P HA -0.075 nan 4.420 nan 0.000 0.265 552 P C 0.077 177.333 177.300 -0.073 0.000 1.187 552 P CA 0.545 63.542 63.100 -0.171 0.000 0.766 552 P CB 0.439 32.068 31.700 -0.119 0.000 0.820 553 A N 4.109 126.910 122.820 -0.031 0.000 1.915 553 A HA -0.190 4.130 4.320 0.000 0.000 0.220 553 A C 0.993 178.569 177.584 -0.013 0.000 1.198 553 A CA 1.869 53.898 52.037 -0.014 0.000 0.647 553 A CB -0.660 18.338 19.000 -0.003 0.000 0.825 553 A HN 0.525 nan 8.150 nan 0.000 0.456 554 M N -0.262 119.330 119.600 -0.013 0.000 2.326 554 M HA 0.309 4.789 4.480 0.000 0.000 0.306 554 M C -1.043 175.249 176.300 -0.014 0.000 1.054 554 M CA -0.074 55.220 55.300 -0.010 0.000 0.922 554 M CB 1.991 34.588 32.600 -0.004 0.000 1.632 554 M HN 0.292 nan 8.290 nan 0.000 0.436 555 T N -0.635 113.910 114.554 -0.015 0.000 3.250 555 T HA 0.384 4.734 4.350 0.000 0.000 0.391 555 T C -2.023 172.669 174.700 -0.013 0.000 1.502 555 T CA -1.451 60.639 62.100 -0.017 0.000 1.320 555 T CB 0.516 69.367 68.868 -0.029 0.000 1.102 555 T HN 0.373 nan 8.240 nan 0.000 0.610 556 P HA -0.096 nan 4.420 nan 0.000 0.219 556 P C 0.597 177.891 177.300 -0.010 0.000 1.146 556 P CA 1.094 64.189 63.100 -0.007 0.000 0.808 556 P CB 0.294 31.992 31.700 -0.003 0.000 0.779 557 D N -0.624 119.769 120.400 -0.011 0.000 2.183 557 D HA -0.065 4.575 4.640 0.000 0.000 0.203 557 D C 0.515 176.802 176.300 -0.023 0.000 0.969 557 D CA 1.356 55.348 54.000 -0.014 0.000 0.842 557 D CB -0.350 40.443 40.800 -0.012 0.000 0.957 557 D HN 0.183 nan 8.370 nan 0.000 0.484 558 D N -1.374 119.009 120.400 -0.028 0.000 2.517 558 D HA 0.179 4.819 4.640 0.000 0.000 0.263 558 D C -2.049 174.231 176.300 -0.033 0.000 1.233 558 D CA -1.991 51.985 54.000 -0.039 0.000 0.849 558 D CB 1.310 42.074 40.800 -0.060 0.000 1.261 558 D HN -0.237 nan 8.370 nan 0.000 0.516 559 P HA -0.240 nan 4.420 nan 0.000 0.218 559 P C 1.410 178.706 177.300 -0.006 0.000 1.154 559 P CA 1.497 64.589 63.100 -0.013 0.000 0.872 559 P CB 0.100 31.793 31.700 -0.011 0.000 0.790 560 K N -1.064 119.330 120.400 -0.009 0.000 2.281 560 K HA -0.132 4.188 4.320 0.000 0.000 0.203 560 K C 1.442 178.068 176.600 0.043 0.000 1.046 560 K CA 1.566 57.860 56.287 0.012 0.000 0.938 560 K CB -0.695 31.804 32.500 -0.001 0.000 0.737 560 K HN 0.092 nan 8.250 nan 0.000 0.458 561 M N 1.472 121.068 119.600 -0.006 0.000 2.558 561 M HA 0.101 4.581 4.480 0.000 0.000 0.255 561 M C 0.787 177.118 176.300 0.052 0.000 1.113 561 M CA 0.212 55.505 55.300 -0.012 0.000 1.097 561 M CB -0.811 31.720 32.600 -0.115 0.000 1.426 561 M HN 0.203 nan 8.290 nan 0.000 0.488 562 G N 0.384 109.201 108.800 0.028 0.000 2.195 562 G HA2 0.288 4.248 3.960 0.000 0.000 0.264 562 G HA3 0.288 4.248 3.960 0.000 0.000 0.264 562 G C 1.141 176.061 174.900 0.034 0.000 1.148 562 G CA 0.493 45.602 45.100 0.016 0.000 1.023 562 G HN 0.734 nan 8.290 nan 0.000 0.429 563 G N 1.916 110.729 108.800 0.022 0.000 2.162 563 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 563 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 563 G C 0.491 175.426 174.900 0.057 0.000 0.976 563 G CA 0.550 45.663 45.100 0.022 0.000 0.655 563 G HN 1.137 nan 8.290 nan 0.000 0.533 564 Y N 1.575 121.853 120.300 -0.038 0.000 2.805 564 Y HA 0.305 4.855 4.550 0.000 0.000 0.331 564 Y C 0.844 176.743 175.900 -0.002 0.000 1.241 564 Y CA 0.735 58.819 58.100 -0.026 0.000 1.546 564 Y CB 0.441 38.879 38.460 -0.037 0.000 1.248 564 Y HN 0.309 nan 8.280 nan 0.000 0.559 565 E N 6.326 126.433 120.200 -0.154 0.000 1.936 565 E HA 0.177 4.527 4.350 0.000 0.000 0.267 565 E C -1.360 175.269 176.600 0.047 0.000 1.076 565 E CA -0.481 55.905 56.400 -0.023 0.000 0.870 565 E CB 0.234 29.890 29.700 -0.072 0.000 1.093 565 E HN 0.454 nan 8.360 nan 0.000 0.411 566 L N 6.028 127.432 121.223 0.302 0.000 2.260 566 L HA 0.415 4.755 4.340 0.000 0.000 0.289 566 L C -2.494 174.519 176.870 0.237 0.000 1.057 566 L CA -2.103 52.945 54.840 0.347 0.000 0.811 566 L CB 0.675 42.944 42.059 0.350 0.000 1.184 566 L HN 0.201 nan 8.230 nan 0.000 0.429 567 P HA 0.090 nan 4.420 nan 0.000 0.287 567 P C 0.525 177.999 177.300 0.290 0.000 1.294 567 P CA -0.305 62.924 63.100 0.214 0.000 0.776 567 P CB 1.441 33.257 31.700 0.194 0.000 0.889 568 V N 1.005 121.027 119.914 0.181 0.000 3.174 568 V HA 0.202 4.322 4.120 0.000 0.000 0.254 568 V C 0.682 176.767 176.094 -0.015 0.000 1.120 568 V CA 0.801 63.136 62.300 0.058 0.000 1.114 568 V CB -0.256 31.414 31.823 -0.255 0.000 0.756 568 V HN 0.577 nan 8.190 nan 0.000 0.467 569 S N 0.951 116.698 115.700 0.077 0.000 2.562 569 S HA 0.776 5.246 4.470 0.000 0.000 0.274 569 S C -0.964 173.736 174.600 0.166 0.000 1.160 569 S CA -0.614 57.634 58.200 0.080 0.000 0.933 569 S CB 1.384 64.611 63.200 0.044 0.000 1.100 569 S HN 0.745 nan 8.310 nan 0.000 0.468 570 M N 2.533 122.273 119.600 0.233 0.000 2.562 570 M HA 0.738 5.218 4.480 0.000 0.000 0.281 570 M C -2.088 174.506 176.300 0.490 0.000 1.195 570 M CA -0.724 54.786 55.300 0.349 0.000 0.888 570 M CB 2.059 34.919 32.600 0.434 0.000 1.731 570 M HN 0.518 nan 8.290 nan 0.000 0.493 571 D N 0.660 121.379 120.400 0.532 0.000 2.671 571 D HA 0.626 5.266 4.640 0.000 0.000 0.273 571 D C -2.033 174.526 176.300 0.431 0.000 1.264 571 D CA -0.366 54.011 54.000 0.628 0.000 0.788 571 D CB 3.204 44.404 40.800 0.667 0.000 1.324 571 D HN 0.850 nan 8.370 nan 0.000 0.424 572 I N 1.188 121.975 120.570 0.363 0.000 2.603 572 I HA 0.617 4.788 4.170 0.000 0.000 0.300 572 I C -1.412 174.748 176.117 0.072 0.000 1.017 572 I CA -0.891 60.438 61.300 0.048 0.000 1.098 572 I CB 1.509 39.364 38.000 -0.241 0.000 1.279 572 I HN 0.275 nan 8.210 nan 0.000 0.437 573 F N 6.738 126.535 119.950 -0.254 0.000 2.562 573 F HA 0.490 5.018 4.527 0.000 0.000 0.319 573 F C -0.393 175.343 175.800 -0.108 0.000 1.154 573 F CA -0.758 57.030 58.000 -0.353 0.000 0.931 573 F CB 1.115 39.430 39.000 -1.142 0.000 1.198 573 F HN 0.378 nan 8.300 nan 0.000 0.444 574 R N 3.685 123.972 120.500 -0.354 0.000 2.296 574 R HA 0.287 4.627 4.340 0.000 0.000 0.323 574 R C 1.352 177.680 176.300 0.047 0.000 1.067 574 R CA 0.723 56.759 56.100 -0.107 0.000 0.946 574 R CB 0.822 31.135 30.300 0.021 0.000 0.991 574 R HN 0.975 nan 8.270 nan 0.000 0.448 575 G N 4.578 113.538 108.800 0.265 0.000 2.450 575 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 575 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 575 G C 1.232 176.372 174.900 0.401 0.000 1.130 575 G CA 0.931 46.403 45.100 0.619 0.000 0.760 575 G HN 0.786 nan 8.290 nan 0.000 0.557 576 R N -0.828 119.732 120.500 0.099 0.000 2.303 576 R HA -0.038 4.303 4.340 0.000 0.000 0.225 576 R C 0.961 177.157 176.300 -0.174 0.000 1.114 576 R CA 1.148 57.218 56.100 -0.050 0.000 1.007 576 R CB -0.521 29.657 30.300 -0.204 0.000 0.861 576 R HN 0.467 nan 8.270 nan 0.000 0.471 577 Y N -0.075 120.355 120.300 0.217 0.000 2.658 577 Y HA 0.327 4.877 4.550 0.000 0.000 0.276 577 Y C 1.925 177.911 175.900 0.143 0.000 1.167 577 Y CA -0.793 57.416 58.100 0.181 0.000 1.230 577 Y CB 0.278 38.917 38.460 0.298 0.000 1.144 577 Y HN -0.020 nan 8.280 nan 0.000 0.529 578 R N 0.982 121.689 120.500 0.344 0.000 2.091 578 R HA -0.173 4.167 4.340 0.000 0.000 0.238 578 R C 1.386 177.686 176.300 0.001 0.000 1.136 578 R CA 1.787 58.034 56.100 0.245 0.000 0.959 578 R CB 0.208 30.543 30.300 0.058 0.000 0.856 578 R HN 0.321 nan 8.270 nan 0.000 0.437 579 K N -1.373 119.019 120.400 -0.013 0.000 2.168 579 K HA 0.028 4.348 4.320 0.000 0.000 0.201 579 K C -0.140 176.417 176.600 -0.071 0.000 1.049 579 K CA 0.532 56.786 56.287 -0.055 0.000 0.974 579 K CB 0.431 32.912 32.500 -0.032 0.000 0.792 579 K HN -0.022 nan 8.250 nan 0.000 0.463 580 D N -1.028 119.357 120.400 -0.024 0.000 2.763 580 D HA 0.124 4.764 4.640 0.000 0.000 0.235 580 D C -0.115 176.274 176.300 0.149 0.000 1.334 580 D CA -0.517 53.489 54.000 0.009 0.000 0.950 580 D CB 0.782 41.624 40.800 0.070 0.000 1.433 580 D HN -0.196 nan 8.370 nan 0.000 0.580 581 F N 1.964 122.071 119.950 0.262 0.000 2.333 581 F HA -0.009 4.518 4.527 0.000 0.000 0.300 581 F C 2.344 178.155 175.800 0.018 0.000 1.083 581 F CA 1.108 59.200 58.000 0.153 0.000 1.395 581 F CB -0.426 38.594 39.000 0.033 0.000 1.056 581 F HN 0.494 nan 8.300 nan 0.000 0.529 582 A N -1.221 121.746 122.820 0.245 0.000 1.935 582 A HA 0.030 4.350 4.320 0.000 0.000 0.214 582 A C 1.067 178.752 177.584 0.169 0.000 1.178 582 A CA 0.725 52.836 52.037 0.122 0.000 0.640 582 A CB 0.005 19.047 19.000 0.071 0.000 0.825 582 A HN -0.074 nan 8.150 nan 0.000 0.447 583 K N 1.318 121.839 120.400 0.202 0.000 2.527 583 K HA 0.345 4.665 4.320 0.000 0.000 0.240 583 K C -3.105 173.629 176.600 0.223 0.000 0.989 583 K CA -2.349 54.047 56.287 0.183 0.000 0.985 583 K CB 1.384 33.947 32.500 0.105 0.000 1.221 583 K HN 0.224 nan 8.250 nan 0.000 0.458 584 P HA 0.083 nan 4.420 nan 0.000 0.271 584 P C -0.525 176.875 177.300 0.166 0.000 1.216 584 P CA 0.058 63.269 63.100 0.186 0.000 0.776 584 P CB 1.094 32.875 31.700 0.135 0.000 0.881 585 E N 1.670 121.906 120.200 0.061 0.000 2.335 585 E HA 0.484 4.834 4.350 0.000 0.000 0.280 585 E C -1.142 175.218 176.600 -0.400 0.000 0.918 585 E CA -1.010 55.252 56.400 -0.229 0.000 0.765 585 E CB 1.938 31.558 29.700 -0.134 0.000 1.218 585 E HN 0.447 nan 8.360 nan 0.000 0.425 586 A N 4.335 126.530 122.820 -1.042 0.000 2.561 586 A HA 0.178 4.498 4.320 0.000 0.000 0.234 586 A C 0.160 177.630 177.584 -0.190 0.000 1.055 586 A CA 0.195 51.830 52.037 -0.670 0.000 0.756 586 A CB 0.033 18.599 19.000 -0.724 0.000 0.986 586 A HN 0.606 nan 8.150 nan 0.000 0.505 587 L N 1.264 122.485 121.223 -0.003 0.000 2.418 587 L HA 0.234 4.574 4.340 0.000 0.000 0.265 587 L C 1.017 177.906 176.870 0.032 0.000 1.143 587 L CA -0.210 54.669 54.840 0.064 0.000 0.809 587 L CB 0.643 42.818 42.059 0.193 0.000 1.124 587 L HN 0.839 nan 8.230 nan 0.000 0.456 588 Q N 4.216 124.035 119.800 0.032 0.000 2.296 588 Q HA 0.196 4.536 4.340 0.000 0.000 0.263 588 Q C -2.183 173.848 176.000 0.052 0.000 1.026 588 Q CA -1.781 54.034 55.803 0.020 0.000 0.912 588 Q CB 0.919 29.661 28.738 0.007 0.000 1.198 588 Q HN 0.240 nan 8.270 nan 0.000 0.407 589 P HA -0.144 nan 4.420 nan 0.000 0.265 589 P C -0.621 176.711 177.300 0.054 0.000 1.193 589 P CA 0.594 63.727 63.100 0.056 0.000 0.765 589 P CB 0.521 32.244 31.700 0.039 0.000 0.823 590 D N -1.170 119.272 120.400 0.070 0.000 3.067 590 D HA -0.203 4.437 4.640 0.000 0.000 0.216 590 D C 0.218 176.551 176.300 0.054 0.000 1.162 590 D CA 1.487 55.523 54.000 0.061 0.000 0.960 590 D CB -1.084 39.741 40.800 0.042 0.000 1.129 590 D HN 0.597 nan 8.370 nan 0.000 0.408 591 A N 0.468 123.324 122.820 0.059 0.000 2.301 591 A HA 0.508 4.828 4.320 0.000 0.000 0.312 591 A C 0.486 178.104 177.584 0.056 0.000 1.182 591 A CA -0.137 51.924 52.037 0.040 0.000 0.826 591 A CB 1.003 20.017 19.000 0.024 0.000 1.134 591 A HN -0.008 nan 8.150 nan 0.000 0.501 592 T N 3.423 117.992 114.554 0.026 0.000 2.769 592 T HA 0.399 4.749 4.350 0.000 0.000 0.293 592 T C -0.057 174.670 174.700 0.045 0.000 0.931 592 T CA 0.691 62.813 62.100 0.037 0.000 1.139 592 T CB -0.573 68.269 68.868 -0.044 0.000 0.881 592 T HN 0.408 nan 8.240 nan 0.000 0.532 593 L N 2.695 123.954 121.223 0.061 0.000 2.333 593 L HA 0.443 4.783 4.340 0.000 0.000 0.269 593 L C 0.411 177.206 176.870 -0.124 0.000 1.010 593 L CA -1.052 53.750 54.840 -0.063 0.000 0.818 593 L CB 1.752 43.700 42.059 -0.184 0.000 1.306 593 L HN 0.644 nan 8.230 nan 0.000 0.430 594 H N 1.618 120.475 119.070 -0.355 0.000 2.604 594 H HA 0.337 4.893 4.556 0.000 0.000 0.306 594 H C -1.549 173.406 175.328 -0.621 0.000 1.075 594 H CA -0.538 55.216 56.048 -0.490 0.000 1.357 594 H CB 0.664 30.224 29.762 -0.338 0.000 1.426 594 H HN 0.402 nan 8.280 nan 0.000 0.470 595 Y N 3.257 123.312 120.300 -0.409 0.000 2.364 595 Y HA 0.183 4.734 4.550 0.000 0.000 0.340 595 Y C -0.342 175.252 175.900 -0.511 0.000 0.975 595 Y CA -0.823 57.010 58.100 -0.445 0.000 1.089 595 Y CB 1.428 39.674 38.460 -0.357 0.000 1.192 595 Y HN 0.685 nan 8.280 nan 0.000 0.454 596 H N 4.836 123.641 119.070 -0.440 0.000 3.092 596 H HA 0.505 5.061 4.556 0.000 0.000 0.308 596 H C -1.647 173.569 175.328 -0.185 0.000 1.047 596 H CA -1.031 54.776 56.048 -0.402 0.000 1.466 596 H CB 0.352 29.839 29.762 -0.459 0.000 1.597 596 H HN 0.512 nan 8.280 nan 0.000 0.512 597 F N 0.794 120.435 119.950 -0.514 0.000 2.629 597 F HA 0.665 5.192 4.527 0.000 0.000 0.316 597 F C -0.847 174.869 175.800 -0.141 0.000 1.081 597 F CA -1.190 56.628 58.000 -0.303 0.000 0.954 597 F CB 1.088 39.754 39.000 -0.558 0.000 1.337 597 F HN 0.286 nan 8.300 nan 0.000 0.474 598 T N 1.268 116.016 114.554 0.325 0.000 2.845 598 T HA 0.676 5.026 4.350 0.000 0.000 0.288 598 T C -0.379 174.552 174.700 0.384 0.000 0.980 598 T CA -0.664 61.575 62.100 0.231 0.000 1.071 598 T CB 1.257 70.276 68.868 0.252 0.000 0.941 598 T HN 0.646 nan 8.240 nan 0.000 0.487 599 L N 2.614 123.945 121.223 0.179 0.000 2.352 599 L HA 0.491 4.831 4.340 0.000 0.000 0.269 599 L C -2.282 174.680 176.870 0.153 0.000 1.034 599 L CA -2.998 51.977 54.840 0.226 0.000 0.806 599 L CB 1.136 43.270 42.059 0.124 0.000 1.244 599 L HN 0.346 nan 8.230 nan 0.000 0.447 600 P HA -0.073 nan 4.420 nan 0.000 0.263 600 P C -0.490 176.813 177.300 0.004 0.000 1.168 600 P CA 0.075 63.219 63.100 0.074 0.000 0.759 600 P CB 0.380 32.117 31.700 0.061 0.000 0.782 601 A N 3.256 126.065 122.820 -0.018 0.000 2.536 601 A HA 0.374 4.694 4.320 0.000 0.000 0.234 601 A C 0.365 177.915 177.584 -0.056 0.000 1.076 601 A CA 0.263 52.303 52.037 0.006 0.000 0.769 601 A CB -0.278 18.776 19.000 0.090 0.000 1.020 601 A HN 0.488 nan 8.150 nan 0.000 0.508 602 V N -1.177 118.736 119.914 -0.003 0.000 3.078 602 V HA 0.873 4.993 4.120 0.000 0.000 0.311 602 V C -0.630 175.465 176.094 0.003 0.000 1.138 602 V CA -0.756 61.505 62.300 -0.066 0.000 1.007 602 V CB 2.231 34.027 31.823 -0.045 0.000 1.045 602 V HN 0.944 nan 8.190 nan 0.000 0.432 603 N N 0.670 119.332 118.700 -0.064 0.000 2.785 603 N HA 0.398 5.138 4.740 0.000 0.000 0.224 603 N C -1.219 174.248 175.510 -0.072 0.000 1.448 603 N CA -0.178 52.856 53.050 -0.027 0.000 0.748 603 N CB 0.412 38.857 38.487 -0.070 0.000 1.385 603 N HN 1.179 nan 8.380 nan 0.000 0.538 604 H N -0.461 118.487 119.070 -0.203 0.000 2.949 604 H HA 0.788 5.344 4.556 0.000 0.000 0.356 604 H C -1.466 173.675 175.328 -0.312 0.000 1.212 604 H CA -0.681 55.191 56.048 -0.293 0.000 1.136 604 H CB 1.706 31.230 29.762 -0.398 0.000 1.869 604 H HN -0.069 nan 8.280 nan 0.000 0.556 605 V N 3.302 122.591 119.914 -1.042 0.000 2.524 605 V HA 0.216 4.336 4.120 0.000 0.000 0.297 605 V C -0.908 174.761 176.094 -0.708 0.000 1.035 605 V CA -0.600 61.321 62.300 -0.632 0.000 0.867 605 V CB 0.989 32.573 31.823 -0.398 0.000 1.004 605 V HN 0.620 nan 8.190 nan 0.000 0.426 606 F N 4.030 123.906 119.950 -0.124 0.000 2.541 606 F HA 0.535 5.062 4.527 0.000 0.000 0.347 606 F C 1.214 176.897 175.800 -0.195 0.000 1.242 606 F CA -0.031 57.940 58.000 -0.048 0.000 1.123 606 F CB 0.372 39.440 39.000 0.114 0.000 1.354 606 F HN 0.598 nan 8.300 nan 0.000 0.621 607 A N 3.643 126.233 122.820 -0.383 0.000 2.366 607 A HA 0.183 4.503 4.320 0.000 0.000 0.250 607 A C 0.517 178.039 177.584 -0.103 0.000 1.099 607 A CA -0.710 51.133 52.037 -0.323 0.000 0.794 607 A CB 0.263 19.012 19.000 -0.419 0.000 1.056 607 A HN 0.674 nan 8.150 nan 0.000 0.499 608 K N -0.361 120.046 120.400 0.012 0.000 2.472 608 K HA 0.277 4.597 4.320 0.000 0.000 0.280 608 K C 1.179 177.906 176.600 0.212 0.000 1.028 608 K CA 1.317 57.662 56.287 0.098 0.000 1.045 608 K CB -0.219 32.318 32.500 0.062 0.000 0.902 608 K HN 1.474 nan 8.250 nan 0.000 0.478 609 G N 2.821 111.746 108.800 0.210 0.000 2.232 609 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 609 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 609 G C 0.142 175.179 174.900 0.229 0.000 0.996 609 G CA -0.051 45.170 45.100 0.202 0.000 0.626 609 G HN 0.785 nan 8.290 nan 0.000 0.509 610 H N 0.208 119.342 119.070 0.108 0.000 2.523 610 H HA 0.755 5.311 4.556 0.000 0.000 0.317 610 H C 0.496 175.898 175.328 0.123 0.000 1.511 610 H CA -0.216 55.917 56.048 0.142 0.000 1.499 610 H CB 0.802 30.696 29.762 0.220 0.000 1.742 610 H HN 0.292 nan 8.280 nan 0.000 0.750 611 R N -0.059 120.602 120.500 0.269 0.000 2.707 611 R HA 0.396 4.736 4.340 0.000 0.000 0.272 611 R C -1.106 175.228 176.300 0.057 0.000 1.011 611 R CA -0.708 55.467 56.100 0.124 0.000 0.893 611 R CB 1.813 32.158 30.300 0.074 0.000 1.233 611 R HN 0.390 nan 8.270 nan 0.000 0.464 612 I N 2.250 122.740 120.570 -0.133 0.000 2.365 612 I HA 0.392 4.562 4.170 0.000 0.000 0.291 612 I C -0.139 175.896 176.117 -0.137 0.000 1.004 612 I CA -0.266 60.828 61.300 -0.344 0.000 1.311 612 I CB 1.314 38.954 38.000 -0.599 0.000 1.401 612 I HN 0.403 nan 8.210 nan 0.000 0.491 613 M N 6.756 126.322 119.600 -0.057 0.000 2.393 613 M HA 0.594 5.074 4.480 0.000 0.000 0.299 613 M C -1.894 174.422 176.300 0.027 0.000 1.103 613 M CA -0.640 54.665 55.300 0.009 0.000 0.910 613 M CB 2.248 34.878 32.600 0.050 0.000 1.659 613 M HN 0.298 nan 8.290 nan 0.000 0.445 614 V N 4.261 124.207 119.914 0.054 0.000 2.495 614 V HA 0.489 4.609 4.120 0.000 0.000 0.298 614 V C -0.813 175.360 176.094 0.131 0.000 1.031 614 V CA -0.574 61.766 62.300 0.066 0.000 0.871 614 V CB 1.958 33.784 31.823 0.006 0.000 0.988 614 V HN 0.843 nan 8.190 nan 0.000 0.432 615 Q N 4.261 124.118 119.800 0.095 0.000 2.353 615 Q HA 0.707 5.047 4.340 0.000 0.000 0.268 615 Q C -1.410 174.619 176.000 0.048 0.000 1.045 615 Q CA -0.559 55.289 55.803 0.074 0.000 0.811 615 Q CB 3.096 31.859 28.738 0.042 0.000 1.305 615 Q HN 0.649 nan 8.270 nan 0.000 0.447 616 I N 2.768 123.357 120.570 0.031 0.000 2.499 616 I HA 0.331 4.501 4.170 0.000 0.000 0.288 616 I C -0.424 175.600 176.117 -0.156 0.000 1.048 616 I CA -0.558 60.761 61.300 0.032 0.000 1.062 616 I CB 1.763 39.870 38.000 0.178 0.000 1.238 616 I HN 0.589 nan 8.210 nan 0.000 0.426 617 Q N 3.107 122.838 119.800 -0.115 0.000 2.615 617 Q HA 0.562 4.902 4.340 0.000 0.000 0.298 617 Q C -1.179 174.818 176.000 -0.004 0.000 1.023 617 Q CA -0.891 54.799 55.803 -0.189 0.000 0.768 617 Q CB 2.098 30.709 28.738 -0.211 0.000 1.500 617 Q HN 0.426 nan 8.270 nan 0.000 0.441 618 S N 0.261 115.988 115.700 0.046 0.000 2.663 618 S HA 0.256 4.726 4.470 0.000 0.000 0.243 618 S C -0.533 174.025 174.600 -0.070 0.000 1.009 618 S CA 0.264 58.410 58.200 -0.089 0.000 0.988 618 S CB 0.311 63.413 63.200 -0.164 0.000 0.896 618 S HN 0.632 nan 8.310 nan 0.000 0.502 619 S N -0.155 115.537 115.700 -0.013 0.000 2.570 619 S HA 0.757 5.227 4.470 0.000 0.000 0.270 619 S C -2.191 172.556 174.600 0.244 0.000 1.149 619 S CA -0.673 57.595 58.200 0.113 0.000 0.837 619 S CB 1.509 64.790 63.200 0.135 0.000 1.124 619 S HN 0.239 nan 8.310 nan 0.000 0.465 620 W N 1.918 123.370 121.300 0.254 0.000 2.320 620 W HA 0.502 5.162 4.660 0.000 0.000 0.287 620 W C -2.123 174.615 176.519 0.366 0.000 1.041 620 W CA -1.601 55.934 57.345 0.316 0.000 1.148 620 W CB 1.119 30.777 29.460 0.331 0.000 1.046 620 W HN 0.664 nan 8.180 nan 0.000 0.295 621 F N 5.582 125.776 119.950 0.407 0.000 2.450 621 F HA 0.606 5.133 4.527 0.000 0.000 0.332 621 F C -1.326 174.715 175.800 0.401 0.000 1.093 621 F CA -2.653 55.505 58.000 0.262 0.000 1.003 621 F CB 1.737 40.833 39.000 0.160 0.000 1.151 621 F HN -0.054 nan 8.300 nan 0.000 0.474 622 P HA 0.046 nan 4.420 nan 0.000 0.263 622 P C 1.216 178.067 177.300 -0.747 0.000 1.448 622 P CA 0.184 62.574 63.100 -1.185 0.000 0.983 622 P CB 0.297 31.196 31.700 -1.335 0.000 1.481 623 L N 0.034 120.809 121.223 -0.746 0.000 1.989 623 L HA -0.022 4.318 4.340 0.000 0.000 0.211 623 L C 0.245 176.608 176.870 -0.846 0.000 1.071 623 L CA 1.816 56.050 54.840 -1.011 0.000 0.749 623 L CB -1.258 39.599 42.059 -2.004 0.000 0.890 623 L HN -0.114 nan 8.230 nan 0.000 0.431 624 Y N 0.872 121.003 120.300 -0.283 0.000 2.341 624 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 624 Y C 0.013 175.990 175.900 0.128 0.000 1.014 624 Y CA -1.904 56.153 58.100 -0.073 0.000 1.111 624 Y CB 0.425 38.934 38.460 0.081 0.000 1.194 624 Y HN 0.235 nan 8.280 nan 0.000 0.462 625 D N 2.458 123.051 120.400 0.323 0.000 2.443 625 D HA 0.027 4.667 4.640 0.000 0.000 0.239 625 D C -0.355 176.193 176.300 0.414 0.000 1.136 625 D CA -0.413 53.855 54.000 0.446 0.000 0.879 625 D CB 0.690 41.792 40.800 0.504 0.000 1.195 625 D HN 0.472 nan 8.370 nan 0.000 0.443 626 R N 1.554 122.297 120.500 0.406 0.000 2.522 626 R HA 0.065 4.405 4.340 0.000 0.000 0.284 626 R C 0.588 177.044 176.300 0.260 0.000 1.032 626 R CA -0.342 55.914 56.100 0.259 0.000 1.049 626 R CB 0.138 30.498 30.300 0.099 0.000 0.956 626 R HN 0.436 nan 8.270 nan 0.000 0.422 627 N N 3.886 122.663 118.700 0.129 0.000 2.430 627 N HA 0.063 4.804 4.740 0.000 0.000 0.265 627 N C -1.933 173.576 175.510 -0.001 0.000 1.100 627 N CA -1.972 51.091 53.050 0.022 0.000 0.961 627 N CB 1.320 39.773 38.487 -0.055 0.000 1.075 627 N HN 0.264 nan 8.380 nan 0.000 0.478 628 P HA -0.090 nan 4.420 nan 0.000 0.236 628 P C 0.082 177.301 177.300 -0.136 0.000 1.172 628 P CA 0.767 63.663 63.100 -0.340 0.000 0.759 628 P CB 0.144 31.465 31.700 -0.631 0.000 0.843 629 Q N -3.321 116.427 119.800 -0.087 0.000 2.224 629 Q HA -0.265 4.075 4.340 0.000 0.000 0.189 629 Q C 0.370 176.357 176.000 -0.022 0.000 0.639 629 Q CA 1.425 57.197 55.803 -0.051 0.000 1.436 629 Q CB -2.010 26.710 28.738 -0.030 0.000 1.626 629 Q HN 0.419 nan 8.270 nan 0.000 0.768 630 K N 0.323 120.692 120.400 -0.051 0.000 2.292 630 K HA 0.443 4.763 4.320 0.000 0.000 0.257 630 K C -0.954 175.643 176.600 -0.005 0.000 0.940 630 K CA -0.681 55.602 56.287 -0.007 0.000 0.811 630 K CB 0.893 33.374 32.500 -0.032 0.000 1.120 630 K HN -0.040 nan 8.250 nan 0.000 0.428 631 F N 6.014 125.928 119.950 -0.061 0.000 2.519 631 F HA 0.113 4.640 4.527 0.000 0.000 0.375 631 F C -0.268 175.493 175.800 -0.066 0.000 1.084 631 F CA -0.024 57.937 58.000 -0.066 0.000 1.147 631 F CB 0.359 39.331 39.000 -0.047 0.000 1.088 631 F HN 0.207 nan 8.300 nan 0.000 0.555 632 V N 4.806 124.365 119.914 -0.592 0.000 2.881 632 V HA 0.502 4.622 4.120 0.000 0.000 0.316 632 V C -2.129 173.588 176.094 -0.628 0.000 1.070 632 V CA -1.940 60.114 62.300 -0.411 0.000 0.976 632 V CB 1.382 33.040 31.823 -0.275 0.000 1.038 632 V HN 0.516 nan 8.190 nan 0.000 0.446 633 P HA -0.049 nan 4.420 nan 0.000 0.215 633 P C 0.196 177.368 177.300 -0.214 0.000 1.153 633 P CA 1.484 64.471 63.100 -0.187 0.000 0.853 633 P CB 0.093 31.765 31.700 -0.048 0.000 0.788 634 N N -1.331 117.256 118.700 -0.188 0.000 2.594 634 N HA 0.156 4.896 4.740 0.000 0.000 0.280 634 N C 0.537 175.967 175.510 -0.132 0.000 1.156 634 N CA -0.339 52.620 53.050 -0.153 0.000 0.831 634 N CB 0.143 38.566 38.487 -0.106 0.000 1.379 634 N HN -0.249 nan 8.380 nan 0.000 0.536 635 I N 2.025 122.471 120.570 -0.207 0.000 2.236 635 I HA -0.334 3.836 4.170 0.000 0.000 0.249 635 I C 1.599 177.727 176.117 0.019 0.000 1.102 635 I CA 1.548 62.757 61.300 -0.152 0.000 1.365 635 I CB -0.260 37.629 38.000 -0.184 0.000 1.051 635 I HN 0.491 nan 8.210 nan 0.000 0.420 636 F N 0.653 120.653 119.950 0.082 0.000 2.154 636 F HA -0.286 4.241 4.527 0.000 0.000 0.301 636 F C 1.591 177.527 175.800 0.227 0.000 1.087 636 F CA 1.028 59.141 58.000 0.188 0.000 1.274 636 F CB -0.184 38.904 39.000 0.145 0.000 1.009 636 F HN 0.174 nan 8.300 nan 0.000 0.485 637 D N 0.365 120.955 120.400 0.317 0.000 2.525 637 D HA 0.204 4.844 4.640 0.000 0.000 0.229 637 D C 0.386 176.775 176.300 0.149 0.000 1.202 637 D CA 0.119 54.269 54.000 0.250 0.000 0.828 637 D CB -0.071 40.861 40.800 0.220 0.000 1.008 637 D HN 0.027 nan 8.370 nan 0.000 0.493 638 A N 1.041 123.935 122.820 0.124 0.000 2.546 638 A HA 0.068 4.388 4.320 0.000 0.000 0.243 638 A C 0.647 178.309 177.584 0.130 0.000 1.063 638 A CA 0.238 52.285 52.037 0.017 0.000 0.757 638 A CB 0.420 19.326 19.000 -0.156 0.000 0.991 638 A HN 0.005 nan 8.150 nan 0.000 0.503 639 K N 3.032 123.477 120.400 0.075 0.000 2.126 639 K HA 0.301 4.621 4.320 0.000 0.000 0.257 639 K C -1.742 174.994 176.600 0.227 0.000 1.007 639 K CA -1.627 54.739 56.287 0.132 0.000 0.928 639 K CB 0.570 33.115 32.500 0.076 0.000 1.013 639 K HN 0.338 nan 8.250 nan 0.000 0.473 640 P HA -0.255 nan 4.420 nan 0.000 0.216 640 P C 0.439 177.886 177.300 0.245 0.000 1.154 640 P CA 1.468 64.707 63.100 0.232 0.000 0.865 640 P CB 0.126 31.894 31.700 0.113 0.000 0.789 641 A N -1.117 121.790 122.820 0.146 0.000 2.235 641 A HA -0.071 4.249 4.320 0.000 0.000 0.208 641 A C 1.471 179.103 177.584 0.079 0.000 1.172 641 A CA 0.990 53.090 52.037 0.106 0.000 0.786 641 A CB -0.876 18.163 19.000 0.066 0.000 0.804 641 A HN 0.063 nan 8.150 nan 0.000 0.479 642 D N -1.253 119.178 120.400 0.051 0.000 2.289 642 D HA 0.021 4.661 4.640 0.000 0.000 0.207 642 D C -0.376 175.831 176.300 -0.156 0.000 0.966 642 D CA 0.534 54.481 54.000 -0.089 0.000 0.868 642 D CB -0.205 40.476 40.800 -0.198 0.000 0.943 642 D HN 0.548 nan 8.370 nan 0.000 0.514 643 Y N 1.413 121.717 120.300 0.007 0.000 2.680 643 Y HA 0.120 4.670 4.550 0.000 0.000 0.356 643 Y C 0.832 176.732 175.900 0.000 0.000 1.122 643 Y CA 0.189 58.287 58.100 -0.003 0.000 1.509 643 Y CB 0.059 38.511 38.460 -0.014 0.000 1.245 643 Y HN -0.358 nan 8.280 nan 0.000 0.513 644 T N 3.457 118.054 114.554 0.072 0.000 2.837 644 T HA 0.357 4.707 4.350 0.000 0.000 0.285 644 T C -0.136 174.600 174.700 0.061 0.000 0.984 644 T CA -0.669 61.465 62.100 0.056 0.000 1.049 644 T CB 0.996 69.878 68.868 0.023 0.000 0.947 644 T HN 0.179 nan 8.240 nan 0.000 0.472 645 V N 3.117 123.067 119.914 0.059 0.000 2.488 645 V HA 0.618 4.739 4.120 0.000 0.000 0.277 645 V C 0.459 176.575 176.094 0.036 0.000 1.046 645 V CA -0.307 62.026 62.300 0.055 0.000 0.986 645 V CB 0.636 32.497 31.823 0.062 0.000 0.989 645 V HN 1.081 nan 8.190 nan 0.000 0.475 646 A N 3.992 126.825 122.820 0.021 0.000 2.430 646 A HA 0.850 5.170 4.320 0.000 0.000 0.300 646 A C -0.203 177.370 177.584 -0.018 0.000 1.124 646 A CA -0.608 51.431 52.037 0.004 0.000 0.766 646 A CB 1.822 20.817 19.000 -0.008 0.000 1.328 646 A HN 0.618 nan 8.150 nan 0.000 0.424 647 T N 2.549 117.090 114.554 -0.020 0.000 2.772 647 T HA 0.438 4.788 4.350 0.000 0.000 0.288 647 T C -0.777 173.872 174.700 -0.085 0.000 0.994 647 T CA -0.358 61.711 62.100 -0.051 0.000 0.951 647 T CB 0.687 69.551 68.868 -0.006 0.000 0.933 647 T HN 0.556 nan 8.240 nan 0.000 0.447 648 Q N 2.217 121.852 119.800 -0.275 0.000 2.257 648 Q HA 0.538 4.878 4.340 0.000 0.000 0.255 648 Q C -0.705 175.177 176.000 -0.198 0.000 0.920 648 Q CA -0.655 54.995 55.803 -0.255 0.000 0.927 648 Q CB 1.661 30.053 28.738 -0.577 0.000 1.229 648 Q HN 0.570 nan 8.270 nan 0.000 0.433 649 S N 2.835 118.562 115.700 0.046 0.000 2.552 649 S HA 0.491 4.961 4.470 0.000 0.000 0.314 649 S C 0.023 174.712 174.600 0.149 0.000 1.099 649 S CA -0.799 57.462 58.200 0.102 0.000 1.070 649 S CB 0.926 64.183 63.200 0.095 0.000 0.998 649 S HN 0.422 nan 8.310 nan 0.000 0.474 650 I N 3.460 124.161 120.570 0.218 0.000 2.287 650 I HA 0.191 4.361 4.170 0.000 0.000 0.290 650 I C 0.462 176.697 176.117 0.196 0.000 1.069 650 I CA -0.255 61.169 61.300 0.206 0.000 1.237 650 I CB -0.517 37.661 38.000 0.297 0.000 1.418 650 I HN 0.798 nan 8.210 nan 0.000 0.481 651 H N 7.403 126.508 119.070 0.058 0.000 2.722 651 H HA 0.277 4.833 4.556 0.000 0.000 0.328 651 H C -0.158 175.151 175.328 -0.032 0.000 1.067 651 H CA -0.002 56.021 56.048 -0.041 0.000 1.447 651 H CB 0.503 30.224 29.762 -0.068 0.000 1.469 651 H HN 0.611 nan 8.280 nan 0.000 0.544 652 H N 2.804 121.641 119.070 -0.388 0.000 2.747 652 H HA 0.560 5.116 4.556 0.000 0.000 0.371 652 H C 0.263 175.372 175.328 -0.366 0.000 1.161 652 H CA -0.756 55.133 56.048 -0.265 0.000 1.167 652 H CB 1.303 30.914 29.762 -0.251 0.000 1.732 652 H HN 1.035 nan 8.280 nan 0.000 0.544 653 G N 0.041 108.747 108.800 -0.156 0.000 2.829 653 G HA2 0.254 4.214 3.960 0.000 0.000 0.628 653 G HA3 0.254 4.214 3.960 0.000 0.000 0.628 653 G C 0.411 175.236 174.900 -0.125 0.000 1.412 653 G CA 0.606 45.562 45.100 -0.239 0.000 0.864 653 G HN 1.918 nan 8.290 nan 0.000 0.544 654 G N -0.365 108.437 108.800 0.005 0.000 2.552 654 G HA2 -0.166 3.794 3.960 0.000 0.000 0.265 654 G HA3 -0.166 3.794 3.960 0.000 0.000 0.265 654 G C 0.859 175.780 174.900 0.035 0.000 1.234 654 G CA 1.026 46.170 45.100 0.074 0.000 0.944 654 G HN 1.599 nan 8.290 nan 0.000 0.568 655 K N 1.031 121.374 120.400 -0.096 0.000 2.487 655 K HA 0.159 4.479 4.320 0.000 0.000 0.192 655 K C 0.853 177.163 176.600 -0.484 0.000 1.027 655 K CA 1.042 57.214 56.287 -0.191 0.000 1.054 655 K CB 0.218 32.617 32.500 -0.170 0.000 0.824 655 K HN 0.521 nan 8.250 nan 0.000 0.510 656 E N 0.670 120.487 120.200 -0.638 0.000 3.858 656 E HA 0.172 4.522 4.350 0.000 0.000 0.208 656 E C -1.168 174.882 176.600 -0.916 0.000 1.041 656 E CA -0.337 55.194 56.400 -1.448 0.000 1.368 656 E CB 1.286 30.340 29.700 -1.076 0.000 1.176 656 E HN 0.144 nan 8.360 nan 0.000 0.448 657 A N 1.376 123.886 122.820 -0.517 0.000 2.666 657 A HA 0.136 4.456 4.320 0.000 0.000 0.301 657 A C 0.521 178.255 177.584 0.250 0.000 1.470 657 A CA -0.027 51.946 52.037 -0.107 0.000 1.159 657 A CB -0.323 18.498 19.000 -0.298 0.000 1.116 657 A HN 0.107 nan 8.150 nan 0.000 0.548 658 T N 2.753 117.502 114.554 0.326 0.000 2.908 658 T HA 0.373 4.723 4.350 0.000 0.000 0.301 658 T C 0.651 175.389 174.700 0.064 0.000 1.019 658 T CA 1.165 63.442 62.100 0.294 0.000 1.152 658 T CB -0.059 68.896 68.868 0.145 0.000 0.966 658 T HN 1.153 nan 8.240 nan 0.000 0.540 659 S N 2.709 118.391 115.700 -0.031 0.000 2.588 659 S HA 0.626 5.096 4.470 0.000 0.000 0.269 659 S C -1.391 173.072 174.600 -0.229 0.000 1.157 659 S CA -1.111 56.968 58.200 -0.202 0.000 0.824 659 S CB 1.195 64.151 63.200 -0.406 0.000 1.126 659 S HN 0.392 nan 8.310 nan 0.000 0.464 660 I N 2.181 122.592 120.570 -0.265 0.000 2.307 660 I HA 0.295 4.465 4.170 0.000 0.000 0.289 660 I C -0.392 175.599 176.117 -0.210 0.000 1.021 660 I CA -0.798 60.366 61.300 -0.225 0.000 1.224 660 I CB 0.925 38.814 38.000 -0.185 0.000 1.376 660 I HN 0.673 nan 8.210 nan 0.000 0.470 661 L N 7.319 128.431 121.223 -0.185 0.000 2.536 661 L HA 0.192 4.532 4.340 0.000 0.000 0.282 661 L C 0.248 177.066 176.870 -0.087 0.000 1.174 661 L CA 0.004 54.766 54.840 -0.131 0.000 0.989 661 L CB -0.321 41.678 42.059 -0.100 0.000 1.311 661 L HN 0.334 nan 8.230 nan 0.000 0.455 662 L N 6.090 127.286 121.223 -0.046 0.000 2.349 662 L HA 0.283 4.623 4.340 0.000 0.000 0.275 662 L C -1.717 175.164 176.870 0.018 0.000 1.115 662 L CA -1.678 53.173 54.840 0.018 0.000 0.820 662 L CB 1.163 43.280 42.059 0.098 0.000 1.135 662 L HN 0.320 nan 8.230 nan 0.000 0.445 663 P HA 0.097 nan 4.420 nan 0.000 0.225 663 P C -0.374 176.921 177.300 -0.008 0.000 1.813 663 P CA -0.164 62.913 63.100 -0.038 0.000 1.013 663 P CB 0.077 31.725 31.700 -0.087 0.000 1.961 664 V N 2.850 122.777 119.914 0.021 0.000 2.572 664 V HA 0.153 4.273 4.120 0.000 0.000 0.291 664 V C 0.979 177.061 176.094 -0.020 0.000 1.039 664 V CA 0.054 62.370 62.300 0.027 0.000 1.055 664 V CB 1.142 32.980 31.823 0.026 0.000 0.969 664 V HN 0.228 nan 8.190 nan 0.000 0.482 665 V N 2.663 122.567 119.914 -0.017 0.000 3.074 665 V HA 0.721 4.841 4.120 0.000 0.000 0.314 665 V C -0.436 175.646 176.094 -0.021 0.000 1.117 665 V CA -1.330 60.951 62.300 -0.030 0.000 1.014 665 V CB 1.914 33.714 31.823 -0.038 0.000 1.057 665 V HN 0.692 nan 8.190 nan 0.000 0.438 666 K N 0.000 120.389 120.400 -0.019 0.000 2.780 666 K HA 0.000 4.320 4.320 0.000 0.000 0.191 666 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 666 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 666 K HN 0.000 nan 8.250 nan 0.000 0.543