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 1ryy_1_C DATA FIRST_RESID 50 DATA SEQUENCE HDPLSVQTGS DIPASVXXXX XQQRDYIKRE VMVPMRDGVK LYTVIVIPKN DATA SEQUENCE ARNAPILLTR TPYNAKGRAN RVPNALTMRE VLPQGDDVFV EGGYIRVFQD DATA SEQUENCE IRGKYGSQGD YVMTRPPHGP LNPTKTDETT DAWDTVDWLV HNVPESNGRV DATA SEQUENCE GMTGSSAEGF 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 0.001 0.000 0.993 50 H CA 0.000 56.049 56.048 0.001 0.000 1.023 50 H CB 0.000 29.763 29.762 0.001 0.000 1.292 51 D N 3.031 123.407 120.400 -0.041 0.000 2.325 51 D HA 0.160 4.800 4.640 0.000 0.000 0.251 51 D C -1.406 174.838 176.300 -0.093 0.000 1.196 51 D CA -2.016 51.933 54.000 -0.086 0.000 0.866 51 D CB 1.546 42.337 40.800 -0.014 0.000 1.101 51 D HN 0.321 nan 8.370 nan 0.000 0.476 52 P HA -0.034 nan 4.420 nan 0.000 0.229 52 P C 1.397 178.684 177.300 -0.021 0.000 1.160 52 P CA 0.426 63.474 63.100 -0.087 0.000 0.777 52 P CB 0.471 32.104 31.700 -0.112 0.000 0.814 53 L N -1.608 119.601 121.223 -0.023 0.000 2.591 53 L HA 0.119 4.459 4.340 0.000 0.000 0.228 53 L C 2.014 178.887 176.870 0.006 0.000 1.133 53 L CA 0.596 55.432 54.840 -0.007 0.000 0.880 53 L CB -0.173 41.880 42.059 -0.011 0.000 1.033 53 L HN -0.042 nan 8.230 nan 0.000 0.450 54 S N -1.726 113.983 115.700 0.015 0.000 3.186 54 S HA 0.182 4.652 4.470 0.000 0.000 0.253 54 S C 0.445 175.072 174.600 0.044 0.000 1.071 54 S CA -0.199 58.016 58.200 0.025 0.000 0.796 54 S CB 0.885 64.100 63.200 0.024 0.000 0.818 54 S HN -0.063 nan 8.310 nan 0.000 0.498 55 V N 3.309 123.269 119.914 0.077 0.000 2.370 55 V HA 0.575 4.695 4.120 0.000 0.000 0.279 55 V C -0.447 175.730 176.094 0.138 0.000 1.029 55 V CA -0.499 61.868 62.300 0.112 0.000 0.870 55 V CB 1.060 32.987 31.823 0.174 0.000 0.984 55 V HN 0.330 nan 8.190 nan 0.000 0.451 56 Q N 3.401 123.250 119.800 0.081 0.000 2.368 56 Q HA 0.424 4.764 4.340 0.000 0.000 0.263 56 Q C 0.518 176.545 176.000 0.045 0.000 1.009 56 Q CA -0.073 55.773 55.803 0.071 0.000 0.818 56 Q CB 1.741 30.505 28.738 0.043 0.000 1.239 56 Q HN 0.872 nan 8.270 nan 0.000 0.464 57 T N 0.053 114.638 114.554 0.052 0.000 3.023 57 T HA 0.398 4.748 4.350 0.000 0.000 0.253 57 T C 0.792 175.501 174.700 0.014 0.000 1.038 57 T CA 0.201 62.303 62.100 0.003 0.000 0.962 57 T CB 0.571 69.404 68.868 -0.060 0.000 1.018 57 T HN 0.491 nan 8.240 nan 0.000 0.521 58 G N 1.081 109.901 108.800 0.033 0.000 2.849 58 G HA2 0.548 4.508 3.960 0.000 0.000 0.174 58 G HA3 0.548 4.508 3.960 0.000 0.000 0.174 58 G C -0.805 174.107 174.900 0.019 0.000 1.370 58 G CA -0.550 44.566 45.100 0.026 0.000 1.040 58 G HN 0.320 nan 8.290 nan 0.000 0.582 59 S N -1.201 114.510 115.700 0.018 0.000 2.549 59 S HA 0.388 4.858 4.470 0.000 0.000 0.297 59 S C -0.069 174.540 174.600 0.015 0.000 1.115 59 S CA -0.558 57.650 58.200 0.014 0.000 1.059 59 S CB 1.569 64.776 63.200 0.011 0.000 1.046 59 S HN 0.337 nan 8.310 nan 0.000 0.506 60 D N 2.343 122.751 120.400 0.013 0.000 2.340 60 D HA 0.245 4.885 4.640 0.000 0.000 0.220 60 D C -0.086 176.220 176.300 0.011 0.000 1.039 60 D CA 0.442 54.449 54.000 0.012 0.000 0.866 60 D CB 0.060 40.867 40.800 0.011 0.000 0.913 60 D HN 0.500 nan 8.370 nan 0.000 0.523 61 I N 2.292 122.868 120.570 0.010 0.000 2.304 61 I HA 0.193 4.363 4.170 0.000 0.000 0.291 61 I C -1.991 174.132 176.117 0.010 0.000 1.018 61 I CA -1.893 59.413 61.300 0.010 0.000 1.260 61 I CB 1.235 39.241 38.000 0.009 0.000 1.390 61 I HN -0.299 nan 8.210 nan 0.000 0.475 62 P HA 0.096 nan 4.420 nan 0.000 0.268 62 P C 0.504 177.810 177.300 0.010 0.000 1.205 62 P CA -0.171 62.935 63.100 0.010 0.000 0.771 62 P CB 0.999 32.705 31.700 0.010 0.000 0.858 63 A N 2.522 125.349 122.820 0.011 0.000 1.883 63 A HA -0.043 4.277 4.320 0.000 0.000 0.217 63 A C 0.938 178.529 177.584 0.011 0.000 1.186 63 A CA 1.901 53.945 52.037 0.011 0.000 0.624 63 A CB -0.824 18.183 19.000 0.011 0.000 0.822 63 A HN 0.657 nan 8.150 nan 0.000 0.444 64 S N -1.499 114.208 115.700 0.011 0.000 2.571 64 S HA 0.609 5.079 4.470 0.000 0.000 0.284 64 S C -0.500 174.107 174.600 0.012 0.000 1.128 64 S CA -0.239 57.969 58.200 0.013 0.000 0.970 64 S CB 1.500 64.707 63.200 0.013 0.000 1.039 64 S HN 1.064 nan 8.310 nan 0.000 0.485 72 Q N 0.869 120.641 119.800 -0.046 0.000 2.319 72 Q HA 0.286 4.626 4.340 0.000 0.000 0.202 72 Q C -0.004 175.972 176.000 -0.040 0.000 0.896 72 Q CA 0.030 55.814 55.803 -0.031 0.000 0.942 72 Q CB 0.805 29.531 28.738 -0.020 0.000 1.083 72 Q HN 0.121 nan 8.270 nan 0.000 0.510 73 R N 0.832 121.278 120.500 -0.089 0.000 2.598 73 R HA 0.052 4.392 4.340 0.000 0.000 0.279 73 R C 0.037 176.289 176.300 -0.081 0.000 0.984 73 R CA -0.169 55.849 56.100 -0.137 0.000 0.999 73 R CB 0.768 30.826 30.300 -0.404 0.000 1.114 73 R HN 0.058 nan 8.270 nan 0.000 0.493 74 D N 0.857 121.273 120.400 0.027 0.000 2.388 74 D HA 0.017 4.657 4.640 0.000 0.000 0.221 74 D C -0.523 175.882 176.300 0.175 0.000 1.133 74 D CA -0.002 54.053 54.000 0.091 0.000 0.831 74 D CB -0.093 40.775 40.800 0.113 0.000 0.962 74 D HN 0.440 nan 8.370 nan 0.000 0.502 75 Y N -2.110 118.204 120.300 0.023 0.000 2.670 75 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 75 Y C -1.681 174.235 175.900 0.027 0.000 1.185 75 Y CA -1.756 56.360 58.100 0.028 0.000 1.053 75 Y CB 1.085 39.566 38.460 0.035 0.000 1.298 75 Y HN -0.229 nan 8.280 nan 0.000 0.459 76 I N 2.137 122.795 120.570 0.147 0.000 2.545 76 I HA 0.416 4.586 4.170 0.000 0.000 0.292 76 I C -0.929 175.310 176.117 0.203 0.000 1.040 76 I CA -0.905 60.426 61.300 0.053 0.000 1.068 76 I CB 2.273 40.296 38.000 0.038 0.000 1.251 76 I HN 0.600 nan 8.210 nan 0.000 0.424 77 K N 5.887 126.384 120.400 0.161 0.000 2.206 77 K HA 0.588 4.908 4.320 0.000 0.000 0.264 77 K C -0.863 175.802 176.600 0.108 0.000 0.967 77 K CA -0.712 55.688 56.287 0.188 0.000 0.844 77 K CB 1.332 33.975 32.500 0.238 0.000 1.099 77 K HN 0.524 nan 8.250 nan 0.000 0.441 78 R N 2.691 123.245 120.500 0.090 0.000 2.480 78 R HA 0.216 4.556 4.340 0.000 0.000 0.306 78 R C -1.061 175.251 176.300 0.020 0.000 0.958 78 R CA -0.577 55.563 56.100 0.066 0.000 0.861 78 R CB 1.667 32.016 30.300 0.083 0.000 1.171 78 R HN 0.609 nan 8.270 nan 0.000 0.445 79 E N 3.073 123.282 120.200 0.015 0.000 2.114 79 E HA 0.271 4.621 4.350 0.000 0.000 0.266 79 E C -0.815 175.756 176.600 -0.047 0.000 0.896 79 E CA -0.664 55.702 56.400 -0.056 0.000 0.750 79 E CB 1.775 31.519 29.700 0.073 0.000 1.121 79 E HN 0.300 nan 8.360 nan 0.000 0.413 80 V N -0.171 119.650 119.914 -0.155 0.000 3.001 80 V HA 0.552 4.672 4.120 0.000 0.000 0.314 80 V C -0.321 175.642 176.094 -0.219 0.000 1.099 80 V CA -1.167 61.048 62.300 -0.142 0.000 0.989 80 V CB 2.084 33.810 31.823 -0.161 0.000 1.040 80 V HN 0.538 nan 8.190 nan 0.000 0.434 81 M N 2.999 122.502 119.600 -0.162 0.000 2.208 81 M HA 0.411 4.891 4.480 0.000 0.000 0.352 81 M C -0.598 175.531 176.300 -0.284 0.000 1.137 81 M CA -0.412 54.807 55.300 -0.135 0.000 1.091 81 M CB 0.737 33.324 32.600 -0.022 0.000 1.309 81 M HN 0.581 nan 8.290 nan 0.000 0.408 82 V N 6.946 126.596 119.914 -0.441 0.000 2.439 82 V HA 0.196 4.316 4.120 0.000 0.000 0.271 82 V C -1.818 174.105 176.094 -0.285 0.000 1.040 82 V CA -1.052 60.868 62.300 -0.633 0.000 1.002 82 V CB 0.379 31.741 31.823 -0.768 0.000 1.000 82 V HN 0.526 nan 8.190 nan 0.000 0.477 83 P HA 0.290 nan 4.420 nan 0.000 0.281 83 P C -0.436 176.869 177.300 0.009 0.000 1.252 83 P CA -0.410 62.663 63.100 -0.045 0.000 0.778 83 P CB 0.970 32.676 31.700 0.010 0.000 0.895 84 M N 2.995 122.612 119.600 0.029 0.000 2.219 84 M HA 0.253 4.733 4.480 0.000 0.000 0.280 84 M C 2.105 178.447 176.300 0.070 0.000 1.189 84 M CA -0.527 54.811 55.300 0.063 0.000 1.010 84 M CB 0.195 32.831 32.600 0.060 0.000 1.422 84 M HN 0.400 nan 8.290 nan 0.000 0.504 85 R N 0.678 121.223 120.500 0.075 0.000 2.193 85 R HA -0.134 4.206 4.340 0.000 0.000 0.229 85 R C 0.433 176.756 176.300 0.037 0.000 1.110 85 R CA 1.771 57.904 56.100 0.056 0.000 0.988 85 R CB -0.522 29.798 30.300 0.034 0.000 0.871 85 R HN 0.673 nan 8.270 nan 0.000 0.458 86 D N -0.803 119.619 120.400 0.037 0.000 2.363 86 D HA 0.107 4.747 4.640 0.000 0.000 0.214 86 D C 1.079 177.398 176.300 0.032 0.000 1.093 86 D CA 0.475 54.493 54.000 0.030 0.000 0.837 86 D CB 0.574 41.392 40.800 0.030 0.000 0.948 86 D HN 0.397 nan 8.370 nan 0.000 0.507 87 G N -0.070 108.751 108.800 0.035 0.000 2.217 87 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 87 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 87 G C 0.215 175.133 174.900 0.030 0.000 0.990 87 G CA 0.125 45.244 45.100 0.032 0.000 0.627 87 G HN 0.358 nan 8.290 nan 0.000 0.522 88 V N 1.783 121.717 119.914 0.033 0.000 2.572 88 V HA 0.370 4.490 4.120 0.000 0.000 0.291 88 V C 0.745 176.853 176.094 0.024 0.000 1.039 88 V CA 0.352 62.672 62.300 0.033 0.000 1.055 88 V CB 1.275 33.124 31.823 0.044 0.000 0.969 88 V HN 0.359 nan 8.190 nan 0.000 0.482 89 K N 5.558 125.969 120.400 0.018 0.000 2.156 89 K HA 0.645 4.965 4.320 0.000 0.000 0.271 89 K C -0.959 175.649 176.600 0.014 0.000 0.995 89 K CA -0.395 55.890 56.287 -0.003 0.000 0.890 89 K CB 1.374 33.871 32.500 -0.006 0.000 1.073 89 K HN 0.493 nan 8.250 nan 0.000 0.454 90 L N 3.271 124.484 121.223 -0.017 0.000 2.322 90 L HA 0.321 4.661 4.340 0.000 0.000 0.281 90 L C -0.632 176.249 176.870 0.019 0.000 1.014 90 L CA -1.165 53.688 54.840 0.022 0.000 0.815 90 L CB 0.858 42.924 42.059 0.011 0.000 1.247 90 L HN 0.600 nan 8.230 nan 0.000 0.421 91 Y N 2.940 123.227 120.300 -0.023 0.000 2.587 91 Y HA 0.122 4.672 4.550 -0.000 0.000 0.344 91 Y C -0.136 175.754 175.900 -0.015 0.000 1.061 91 Y CA 0.104 58.193 58.100 -0.019 0.000 1.370 91 Y CB 0.425 38.897 38.460 0.020 0.000 1.163 91 Y HN 0.462 nan 8.280 nan 0.000 0.527 92 T N 6.550 120.799 114.554 -0.509 0.000 2.812 92 T HA 0.489 4.839 4.350 0.000 0.000 0.282 92 T C -0.975 173.441 174.700 -0.474 0.000 0.990 92 T CA -0.724 61.140 62.100 -0.393 0.000 0.960 92 T CB 1.074 69.774 68.868 -0.280 0.000 0.948 92 T HN 0.362 nan 8.240 nan 0.000 0.438 93 V N 4.598 124.342 119.914 -0.284 0.000 2.370 93 V HA 0.520 4.640 4.120 0.000 0.000 0.283 93 V C -0.232 175.860 176.094 -0.004 0.000 1.023 93 V CA -0.817 61.394 62.300 -0.148 0.000 0.857 93 V CB 0.891 32.699 31.823 -0.025 0.000 0.985 93 V HN 0.802 nan 8.190 nan 0.000 0.443 94 I N 5.021 125.602 120.570 0.018 0.000 2.382 94 I HA 0.403 4.573 4.170 0.000 0.000 0.286 94 I C -0.459 175.711 176.117 0.089 0.000 1.002 94 I CA -0.646 60.689 61.300 0.059 0.000 1.135 94 I CB 1.903 39.949 38.000 0.077 0.000 1.288 94 I HN 0.302 nan 8.210 nan 0.000 0.448 95 V N 7.739 127.708 119.914 0.092 0.000 2.318 95 V HA 0.409 4.529 4.120 0.000 0.000 0.271 95 V C 0.114 176.272 176.094 0.107 0.000 1.030 95 V CA -0.320 62.048 62.300 0.113 0.000 0.844 95 V CB 0.911 32.761 31.823 0.044 0.000 1.015 95 V HN 0.480 nan 8.190 nan 0.000 0.460 96 I N 7.645 128.299 120.570 0.140 0.000 2.354 96 I HA 0.419 4.589 4.170 0.000 0.000 0.292 96 I C -2.366 173.835 176.117 0.139 0.000 0.989 96 I CA -2.184 59.181 61.300 0.109 0.000 1.188 96 I CB 2.036 40.082 38.000 0.077 0.000 1.342 96 I HN 0.391 nan 8.210 nan 0.000 0.457 97 P HA 0.105 nan 4.420 nan 0.000 0.271 97 P C -0.735 176.616 177.300 0.084 0.000 1.218 97 P CA -0.545 62.625 63.100 0.117 0.000 0.780 97 P CB 0.578 32.329 31.700 0.084 0.000 0.901 98 K N 2.541 122.988 120.400 0.079 0.000 2.382 98 K HA 0.060 4.380 4.320 0.000 0.000 0.275 98 K C 0.507 177.124 176.600 0.029 0.000 1.009 98 K CA 0.111 56.424 56.287 0.042 0.000 0.970 98 K CB -0.277 32.241 32.500 0.030 0.000 0.934 98 K HN 0.434 nan 8.250 nan 0.000 0.479 99 N N 0.072 118.781 118.700 0.016 0.000 2.725 99 N HA -0.221 4.519 4.740 0.000 0.000 0.249 99 N C -1.322 174.190 175.510 0.004 0.000 1.103 99 N CA 1.083 54.137 53.050 0.007 0.000 0.707 99 N CB -1.379 37.111 38.487 0.005 0.000 1.043 99 N HN 0.552 nan 8.380 nan 0.000 0.553 100 A N 0.833 123.657 122.820 0.006 0.000 2.276 100 A HA 0.610 4.930 4.320 0.000 0.000 0.300 100 A C 0.528 178.101 177.584 -0.019 0.000 1.235 100 A CA -0.459 51.576 52.037 -0.004 0.000 0.867 100 A CB 0.565 19.568 19.000 0.005 0.000 1.137 100 A HN 0.330 nan 8.150 nan 0.000 0.527 101 R N 2.089 122.572 120.500 -0.029 0.000 2.670 101 R HA 0.581 4.921 4.340 0.000 0.000 0.289 101 R C -0.365 175.902 176.300 -0.054 0.000 0.965 101 R CA -1.007 55.070 56.100 -0.038 0.000 0.899 101 R CB 0.551 30.832 30.300 -0.032 0.000 1.173 101 R HN 0.614 nan 8.270 nan 0.000 0.456 102 N N -0.061 118.601 118.700 -0.064 0.000 2.714 102 N HA -0.229 4.511 4.740 0.000 0.000 0.252 102 N C -1.329 174.117 175.510 -0.106 0.000 1.014 102 N CA 1.087 54.088 53.050 -0.081 0.000 0.735 102 N CB -0.504 37.940 38.487 -0.072 0.000 0.924 102 N HN 0.787 nan 8.380 nan 0.000 0.540 103 A N 0.251 123.003 122.820 -0.113 0.000 2.306 103 A HA 0.683 5.003 4.320 0.000 0.000 0.314 103 A C -2.103 175.353 177.584 -0.213 0.000 1.164 103 A CA -1.277 50.662 52.037 -0.163 0.000 0.822 103 A CB 0.983 19.913 19.000 -0.117 0.000 1.130 103 A HN 0.135 nan 8.150 nan 0.000 0.496 104 P HA 0.366 nan 4.420 nan 0.000 0.274 104 P C -0.748 176.403 177.300 -0.249 0.000 1.237 104 P CA 0.010 62.895 63.100 -0.359 0.000 0.793 104 P CB 0.782 32.124 31.700 -0.595 0.000 0.977 105 I N 1.476 121.977 120.570 -0.115 0.000 2.412 105 I HA 0.280 4.450 4.170 0.000 0.000 0.296 105 I C 0.072 176.211 176.117 0.036 0.000 0.987 105 I CA -0.961 60.321 61.300 -0.031 0.000 1.180 105 I CB 1.598 39.562 38.000 -0.060 0.000 1.340 105 I HN 0.150 nan 8.210 nan 0.000 0.455 106 L N 7.533 128.768 121.223 0.019 0.000 2.295 106 L HA 0.480 4.820 4.340 0.000 0.000 0.281 106 L C -0.924 175.830 176.870 -0.193 0.000 1.018 106 L CA -0.371 54.408 54.840 -0.103 0.000 0.841 106 L CB 1.175 43.037 42.059 -0.329 0.000 1.218 106 L HN 0.456 nan 8.230 nan 0.000 0.424 107 L N 4.549 125.680 121.223 -0.153 0.000 2.325 107 L HA 0.791 5.131 4.340 0.000 0.000 0.279 107 L C -0.556 176.184 176.870 -0.217 0.000 1.054 107 L CA 0.518 55.248 54.840 -0.182 0.000 0.804 107 L CB 1.917 43.913 42.059 -0.105 0.000 1.200 107 L HN 0.637 nan 8.230 nan 0.000 0.436 108 T N 4.667 119.051 114.554 -0.284 0.000 2.991 108 T HA 0.499 4.849 4.350 0.000 0.000 0.303 108 T C -0.806 173.866 174.700 -0.047 0.000 1.015 108 T CA -0.620 61.352 62.100 -0.213 0.000 1.007 108 T CB 1.108 69.707 68.868 -0.449 0.000 1.034 108 T HN 0.559 nan 8.240 nan 0.000 0.446 109 R N 1.723 122.249 120.500 0.044 0.000 2.294 109 R HA 0.763 5.103 4.340 0.000 0.000 0.319 109 R C -0.328 176.061 176.300 0.147 0.000 0.984 109 R CA -0.780 55.378 56.100 0.097 0.000 0.861 109 R CB 1.780 32.129 30.300 0.081 0.000 1.104 109 R HN 0.554 nan 8.270 nan 0.000 0.451 110 T N 2.050 116.704 114.554 0.166 0.000 2.923 110 T HA 0.393 4.743 4.350 0.000 0.000 0.311 110 T C -2.438 172.295 174.700 0.054 0.000 1.183 110 T CA -1.832 60.337 62.100 0.115 0.000 1.020 110 T CB 1.950 70.947 68.868 0.214 0.000 1.165 110 T HN 0.345 nan 8.240 nan 0.000 0.482 111 P HA 0.252 nan 4.420 nan 0.000 0.266 111 P C -0.355 176.960 177.300 0.024 0.000 1.381 111 P CA -0.086 62.980 63.100 -0.056 0.000 0.940 111 P CB -0.129 31.515 31.700 -0.094 0.000 1.435 112 Y N 0.581 120.961 120.300 0.133 0.000 2.746 112 Y HA 0.298 4.848 4.550 -0.000 0.000 0.312 112 Y C 0.621 176.364 175.900 -0.261 0.000 1.117 112 Y CA -1.602 56.518 58.100 0.033 0.000 1.324 112 Y CB -1.301 37.211 38.460 0.087 0.000 1.173 112 Y HN 0.109 nan 8.280 nan 0.000 0.529 113 N N 0.214 118.636 118.700 -0.464 0.000 2.411 113 N HA -0.211 4.529 4.740 0.000 0.000 0.286 113 N C 0.871 176.213 175.510 -0.282 0.000 1.382 113 N CA 0.244 52.797 53.050 -0.827 0.000 0.630 113 N CB -0.194 37.559 38.487 -1.225 0.000 0.904 113 N HN 0.482 nan 8.380 nan 0.000 0.516 114 A N 3.896 126.678 122.820 -0.062 0.000 1.908 114 A HA -0.222 4.098 4.320 0.000 0.000 0.218 114 A C 1.963 179.555 177.584 0.014 0.000 1.181 114 A CA 2.021 54.093 52.037 0.059 0.000 0.627 114 A CB -0.307 18.842 19.000 0.247 0.000 0.818 114 A HN 0.788 nan 8.150 nan 0.000 0.445 115 K N -0.793 119.682 120.400 0.125 0.000 2.063 115 K HA -0.125 4.195 4.320 0.000 0.000 0.208 115 K C 1.996 178.570 176.600 -0.043 0.000 1.048 115 K CA 1.554 57.911 56.287 0.117 0.000 0.928 115 K CB -0.531 32.025 32.500 0.092 0.000 0.713 115 K HN 0.400 nan 8.250 nan 0.000 0.442 116 G N 0.626 109.350 108.800 -0.128 0.000 2.408 116 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 116 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 116 G C 1.435 176.218 174.900 -0.195 0.000 1.150 116 G CA 0.154 45.169 45.100 -0.143 0.000 0.776 116 G HN 0.152 nan 8.290 nan 0.000 0.542 117 R N 0.838 121.149 120.500 -0.315 0.000 2.120 117 R HA 0.036 4.376 4.340 0.000 0.000 0.234 117 R C 2.284 178.194 176.300 -0.650 0.000 1.123 117 R CA 1.067 56.834 56.100 -0.555 0.000 0.975 117 R CB -0.690 29.061 30.300 -0.915 0.000 0.866 117 R HN 0.332 nan 8.270 nan 0.000 0.446 118 A N 0.802 123.331 122.820 -0.484 0.000 2.476 118 A HA 0.126 4.446 4.320 0.000 0.000 0.263 118 A C 0.177 177.692 177.584 -0.115 0.000 1.342 118 A CA -0.101 51.796 52.037 -0.233 0.000 0.926 118 A CB -0.060 18.915 19.000 -0.042 0.000 1.019 118 A HN 0.072 nan 8.150 nan 0.000 0.515 119 N N -0.026 118.600 118.700 -0.123 0.000 2.646 119 N HA 0.110 4.850 4.740 0.000 0.000 0.296 119 N C 0.959 176.436 175.510 -0.054 0.000 1.886 119 N CA -0.264 52.751 53.050 -0.058 0.000 0.855 119 N CB 0.181 38.650 38.487 -0.030 0.000 1.336 119 N HN 0.413 nan 8.380 nan 0.000 0.496 120 R N -0.337 120.126 120.500 -0.060 0.000 2.096 120 R HA -0.027 4.313 4.340 0.000 0.000 0.240 120 R C -0.212 176.081 176.300 -0.011 0.000 1.139 120 R CA 1.309 57.390 56.100 -0.032 0.000 0.952 120 R CB 0.199 30.487 30.300 -0.020 0.000 0.854 120 R HN -0.010 nan 8.270 nan 0.000 0.436 121 V N 4.059 123.969 119.914 -0.006 0.000 2.325 121 V HA 0.245 4.365 4.120 0.000 0.000 0.280 121 V C -2.279 173.827 176.094 0.020 0.000 1.016 121 V CA -1.826 60.480 62.300 0.010 0.000 0.818 121 V CB 1.540 33.374 31.823 0.017 0.000 1.019 121 V HN 0.208 nan 8.190 nan 0.000 0.434 122 P HA -0.039 nan 4.420 nan 0.000 0.258 122 P C 0.286 177.620 177.300 0.056 0.000 1.172 122 P CA 0.662 63.781 63.100 0.031 0.000 0.762 122 P CB -0.087 31.627 31.700 0.023 0.000 0.764 123 N N -0.358 118.393 118.700 0.085 0.000 2.710 123 N HA -0.211 4.529 4.740 0.000 0.000 0.249 123 N C 0.329 175.925 175.510 0.144 0.000 1.059 123 N CA 0.535 53.660 53.050 0.126 0.000 0.720 123 N CB -1.457 37.080 38.487 0.083 0.000 0.983 123 N HN 0.639 nan 8.380 nan 0.000 0.544 124 A N -0.140 122.774 122.820 0.157 0.000 2.475 124 A HA 0.240 4.560 4.320 0.000 0.000 0.239 124 A C 1.413 179.137 177.584 0.234 0.000 1.087 124 A CA 0.035 52.163 52.037 0.151 0.000 0.779 124 A CB 0.266 19.328 19.000 0.102 0.000 1.036 124 A HN 0.360 nan 8.150 nan 0.000 0.506 125 L N 0.152 121.470 121.223 0.158 0.000 2.313 125 L HA 0.041 4.381 4.340 0.000 0.000 0.214 125 L C 1.147 178.148 176.870 0.218 0.000 1.119 125 L CA 1.214 56.137 54.840 0.138 0.000 0.809 125 L CB -0.704 41.396 42.059 0.068 0.000 0.933 125 L HN 0.901 nan 8.230 nan 0.000 0.449 126 T N -4.702 109.992 114.554 0.234 0.000 2.887 126 T HA 0.288 4.638 4.350 0.000 0.000 0.288 126 T C 0.575 175.355 174.700 0.133 0.000 1.021 126 T CA -0.682 61.545 62.100 0.212 0.000 1.000 126 T CB 2.412 71.340 68.868 0.100 0.000 1.034 126 T HN -0.037 nan 8.240 nan 0.000 0.467 127 M N 0.668 120.316 119.600 0.080 0.000 2.159 127 M HA -0.021 4.459 4.480 0.000 0.000 0.263 127 M C 2.375 178.593 176.300 -0.137 0.000 1.063 127 M CA 1.485 56.651 55.300 -0.223 0.000 1.110 127 M CB -0.201 32.355 32.600 -0.073 0.000 1.374 127 M HN 0.736 nan 8.290 nan 0.000 0.411 128 R N 0.541 121.018 120.500 -0.037 0.000 2.105 128 R HA -0.141 4.199 4.340 0.000 0.000 0.239 128 R C 1.697 177.980 176.300 -0.029 0.000 1.135 128 R CA 2.065 58.151 56.100 -0.024 0.000 0.967 128 R CB -0.334 29.965 30.300 -0.002 0.000 0.861 128 R HN 0.516 nan 8.270 nan 0.000 0.442 129 E N -0.995 119.191 120.200 -0.023 0.000 2.051 129 E HA -0.109 4.241 4.350 0.000 0.000 0.189 129 E C 1.858 178.434 176.600 -0.039 0.000 0.979 129 E CA 1.202 57.594 56.400 -0.012 0.000 0.803 129 E CB -0.092 29.619 29.700 0.018 0.000 0.761 129 E HN 0.117 nan 8.360 nan 0.000 0.451 130 V N 1.332 121.190 119.914 -0.094 0.000 2.594 130 V HA -0.131 3.990 4.120 0.000 0.000 0.253 130 V C 1.005 177.028 176.094 -0.118 0.000 1.069 130 V CA 1.017 63.235 62.300 -0.137 0.000 1.082 130 V CB -0.080 31.561 31.823 -0.302 0.000 0.680 130 V HN 0.078 nan 8.190 nan 0.000 0.469 131 L N 0.061 121.226 121.223 -0.098 0.000 2.375 131 L HA 0.406 4.746 4.340 0.000 0.000 0.268 131 L C -2.130 174.736 176.870 -0.007 0.000 1.058 131 L CA -1.996 52.827 54.840 -0.029 0.000 0.803 131 L CB 0.979 43.040 42.059 0.003 0.000 1.212 131 L HN -0.010 nan 8.230 nan 0.000 0.451 132 P HA -0.042 nan 4.420 nan 0.000 0.270 132 P C 0.011 177.305 177.300 -0.011 0.000 1.227 132 P CA -0.143 62.964 63.100 0.011 0.000 0.788 132 P CB 0.490 32.210 31.700 0.034 0.000 0.926 133 Q N 1.050 120.827 119.800 -0.038 0.000 2.084 133 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 133 Q C 1.991 177.936 176.000 -0.092 0.000 0.978 133 Q CA 2.169 57.939 55.803 -0.055 0.000 0.844 133 Q CB -1.065 27.655 28.738 -0.030 0.000 0.898 133 Q HN 0.681 nan 8.270 nan 0.000 0.426 134 G N -0.264 108.435 108.800 -0.169 0.000 2.586 134 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 134 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 134 G C 0.410 175.314 174.900 0.006 0.000 1.128 134 G CA 0.793 45.825 45.100 -0.112 0.000 0.774 134 G HN 0.356 nan 8.290 nan 0.000 0.543 135 D N 0.475 120.887 120.400 0.019 0.000 2.349 135 D HA 0.051 4.691 4.640 0.000 0.000 0.214 135 D C 1.923 178.240 176.300 0.030 0.000 1.063 135 D CA 0.338 54.385 54.000 0.078 0.000 0.847 135 D CB 0.178 41.018 40.800 0.066 0.000 0.933 135 D HN 0.371 nan 8.370 nan 0.000 0.513 136 D N 0.869 121.256 120.400 -0.022 0.000 2.126 136 D HA -0.221 4.419 4.640 0.000 0.000 0.190 136 D C 2.047 178.282 176.300 -0.109 0.000 1.001 136 D CA 1.969 55.943 54.000 -0.043 0.000 0.841 136 D CB -0.951 39.839 40.800 -0.018 0.000 0.949 136 D HN 0.270 nan 8.370 nan 0.000 0.446 137 V N -2.490 117.274 119.914 -0.250 0.000 2.626 137 V HA -0.088 4.032 4.120 0.000 0.000 0.252 137 V C 2.372 178.110 176.094 -0.593 0.000 1.067 137 V CA 1.186 63.210 62.300 -0.460 0.000 1.081 137 V CB -1.236 30.168 31.823 -0.699 0.000 0.686 137 V HN 0.014 nan 8.190 nan 0.000 0.468 138 F N 0.219 119.949 119.950 -0.368 0.000 2.416 138 F HA 0.151 4.678 4.527 -0.000 0.000 0.296 138 F C 2.345 178.058 175.800 -0.145 0.000 1.099 138 F CA 1.149 58.874 58.000 -0.458 0.000 1.427 138 F CB -0.550 38.055 39.000 -0.658 0.000 1.079 138 F HN -0.015 nan 8.300 nan 0.000 0.536 139 V N -0.279 119.658 119.914 0.038 0.000 2.379 139 V HA -0.214 3.906 4.120 0.000 0.000 0.245 139 V C 2.071 178.187 176.094 0.037 0.000 1.044 139 V CA 1.689 64.019 62.300 0.050 0.000 1.036 139 V CB -0.433 31.400 31.823 0.016 0.000 0.664 139 V HN 0.230 nan 8.190 nan 0.000 0.453 140 E N 0.227 120.419 120.200 -0.014 0.000 2.204 140 E HA -0.117 4.233 4.350 0.000 0.000 0.195 140 E C 2.105 178.709 176.600 0.005 0.000 0.990 140 E CA 1.067 57.456 56.400 -0.019 0.000 0.821 140 E CB -0.261 29.403 29.700 -0.059 0.000 0.750 140 E HN 0.616 nan 8.360 nan 0.000 0.477 141 G N -0.884 107.940 108.800 0.040 0.000 3.042 141 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 141 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 141 G C 0.931 175.953 174.900 0.203 0.000 1.166 141 G CA 0.117 45.300 45.100 0.138 0.000 0.767 141 G HN 0.362 nan 8.290 nan 0.000 0.546 142 G N -0.876 108.030 108.800 0.176 0.000 2.198 142 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 142 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 142 G C 0.039 175.030 174.900 0.152 0.000 1.042 142 G CA -0.079 45.097 45.100 0.128 0.000 0.791 142 G HN 0.349 nan 8.290 nan 0.000 0.502 143 Y N -0.827 119.501 120.300 0.047 0.000 2.314 143 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 143 Y C 1.419 177.327 175.900 0.014 0.000 1.266 143 Y CA -0.647 57.479 58.100 0.043 0.000 1.391 143 Y CB 0.662 39.177 38.460 0.091 0.000 1.306 143 Y HN 0.189 nan 8.280 nan 0.000 0.558 144 I N 3.245 123.882 120.570 0.111 0.000 2.331 144 I HA 0.254 4.424 4.170 0.000 0.000 0.292 144 I C -0.213 175.936 176.117 0.054 0.000 0.998 144 I CA -0.667 60.669 61.300 0.060 0.000 1.267 144 I CB 0.903 38.910 38.000 0.011 0.000 1.386 144 I HN 0.355 nan 8.210 nan 0.000 0.476 145 R N 5.543 126.065 120.500 0.037 0.000 2.265 145 R HA 0.594 4.934 4.340 0.000 0.000 0.319 145 R C -1.513 174.772 176.300 -0.025 0.000 1.006 145 R CA -0.445 55.644 56.100 -0.020 0.000 0.880 145 R CB 1.117 31.428 30.300 0.018 0.000 1.077 145 R HN 0.380 nan 8.270 nan 0.000 0.454 146 V N 5.921 125.757 119.914 -0.131 0.000 2.483 146 V HA 0.489 4.609 4.120 0.000 0.000 0.297 146 V C -1.067 174.893 176.094 -0.222 0.000 1.027 146 V CA -0.609 61.633 62.300 -0.096 0.000 0.855 146 V CB 1.353 33.137 31.823 -0.065 0.000 0.995 146 V HN 0.584 nan 8.190 nan 0.000 0.424 147 F N 3.412 123.345 119.950 -0.028 0.000 2.477 147 F HA 0.585 5.112 4.527 -0.000 0.000 0.335 147 F C 0.121 175.905 175.800 -0.027 0.000 1.130 147 F CA -0.242 57.752 58.000 -0.011 0.000 0.948 147 F CB 1.902 40.904 39.000 0.003 0.000 1.154 147 F HN 0.441 nan 8.300 nan 0.000 0.439 148 Q N 3.137 123.038 119.800 0.169 0.000 2.353 148 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 148 Q C -1.490 174.607 176.000 0.161 0.000 1.045 148 Q CA -0.945 54.920 55.803 0.103 0.000 0.811 148 Q CB 1.806 30.561 28.738 0.029 0.000 1.305 148 Q HN 0.465 nan 8.270 nan 0.000 0.447 149 D N 3.858 124.373 120.400 0.193 0.000 2.348 149 D HA 0.203 4.843 4.640 0.000 0.000 0.253 149 D C 0.336 176.733 176.300 0.162 0.000 1.161 149 D CA -0.008 54.114 54.000 0.204 0.000 0.876 149 D CB 0.586 41.547 40.800 0.269 0.000 1.160 149 D HN 0.546 nan 8.370 nan 0.000 0.459 150 I N -0.799 119.865 120.570 0.156 0.000 3.004 150 I HA 0.244 4.414 4.170 0.000 0.000 0.287 150 I C 0.826 177.046 176.117 0.172 0.000 1.144 150 I CA -0.899 60.501 61.300 0.168 0.000 1.353 150 I CB 0.663 38.790 38.000 0.212 0.000 1.417 150 I HN 0.151 nan 8.210 nan 0.000 0.602 151 R N 3.041 123.650 120.500 0.182 0.000 2.486 151 R HA 0.030 4.370 4.340 0.000 0.000 0.304 151 R C 1.087 177.524 176.300 0.228 0.000 0.913 151 R CA 1.418 57.624 56.100 0.177 0.000 1.124 151 R CB -0.481 29.920 30.300 0.168 0.000 0.891 151 R HN 1.173 nan 8.270 nan 0.000 0.410 152 G N 2.981 111.873 108.800 0.153 0.000 2.162 152 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 152 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 152 G C -0.361 174.526 174.900 -0.022 0.000 0.976 152 G CA 0.321 45.499 45.100 0.130 0.000 0.655 152 G HN 0.498 nan 8.290 nan 0.000 0.533 153 K N -0.634 119.739 120.400 -0.044 0.000 2.270 153 K HA 0.656 4.976 4.320 0.000 0.000 0.255 153 K C 0.870 177.504 176.600 0.056 0.000 0.936 153 K CA -0.917 55.290 56.287 -0.133 0.000 0.809 153 K CB 1.238 33.654 32.500 -0.140 0.000 1.131 153 K HN 0.197 nan 8.250 nan 0.000 0.427 154 Y N 0.311 120.549 120.300 -0.104 0.000 2.817 154 Y HA -0.449 4.101 4.550 0.000 0.000 0.471 154 Y C 1.767 177.594 175.900 -0.122 0.000 1.142 154 Y CA 2.133 60.173 58.100 -0.099 0.000 2.725 154 Y CB -1.486 36.922 38.460 -0.086 0.000 1.169 154 Y HN 0.757 nan 8.280 nan 0.000 0.619 155 G N -0.004 108.802 108.800 0.011 0.000 2.744 155 G HA2 0.211 4.171 3.960 0.000 0.000 0.211 155 G HA3 0.211 4.171 3.960 0.000 0.000 0.211 155 G C 0.212 175.133 174.900 0.036 0.000 1.143 155 G CA 0.785 45.790 45.100 -0.157 0.000 0.788 155 G HN 0.280 nan 8.290 nan 0.000 0.534 156 S N 0.127 115.885 115.700 0.097 0.000 2.616 156 S HA 0.409 4.879 4.470 0.000 0.000 0.277 156 S C 0.307 174.943 174.600 0.060 0.000 1.234 156 S CA -0.570 57.692 58.200 0.104 0.000 1.028 156 S CB 1.510 64.785 63.200 0.124 0.000 0.988 156 S HN 0.449 nan 8.310 nan 0.000 0.522 157 Q N 0.536 120.370 119.800 0.057 0.000 2.173 157 Q HA 0.677 5.017 4.340 0.000 0.000 0.186 157 Q C 0.627 176.662 176.000 0.058 0.000 1.018 157 Q CA -0.586 55.244 55.803 0.044 0.000 1.064 157 Q CB 0.286 29.047 28.738 0.037 0.000 1.130 157 Q HN 0.954 nan 8.270 nan 0.000 0.553 158 G N 0.426 109.257 108.800 0.053 0.000 2.757 158 G HA2 -0.156 3.804 3.960 0.000 0.000 0.638 158 G HA3 -0.156 3.804 3.960 0.000 0.000 0.638 158 G C -1.424 173.524 174.900 0.079 0.000 1.344 158 G CA -0.674 44.465 45.100 0.065 0.000 0.855 158 G HN 0.561 nan 8.290 nan 0.000 0.537 159 D N -0.387 120.064 120.400 0.086 0.000 2.210 159 D HA 0.467 5.107 4.640 0.000 0.000 0.249 159 D C -0.391 176.004 176.300 0.158 0.000 1.062 159 D CA 0.177 54.236 54.000 0.098 0.000 0.891 159 D CB 1.495 42.333 40.800 0.063 0.000 1.186 159 D HN 0.429 nan 8.370 nan 0.000 0.432 160 Y N 1.687 122.002 120.300 0.025 0.000 2.328 160 Y HA 0.379 4.929 4.550 0.000 0.000 0.337 160 Y C -1.019 174.900 175.900 0.031 0.000 1.008 160 Y CA -0.614 57.504 58.100 0.031 0.000 1.129 160 Y CB 0.904 39.374 38.460 0.016 0.000 1.185 160 Y HN 0.025 nan 8.280 nan 0.000 0.476 161 V N 8.517 128.099 119.914 -0.554 0.000 2.443 161 V HA 0.197 4.317 4.120 0.000 0.000 0.293 161 V C -0.145 175.498 176.094 -0.752 0.000 1.021 161 V CA -1.055 60.959 62.300 -0.477 0.000 0.848 161 V CB 1.224 32.957 31.823 -0.151 0.000 0.998 161 V HN 0.886 nan 8.190 nan 0.000 0.424 162 M N 5.989 125.103 119.600 -0.810 0.000 2.336 162 M HA 0.102 4.582 4.480 0.000 0.000 0.371 162 M C 0.972 177.009 176.300 -0.439 0.000 1.542 162 M CA 1.167 56.021 55.300 -0.744 0.000 0.959 162 M CB -0.634 31.233 32.600 -1.221 0.000 2.033 162 M HN 1.182 nan 8.290 nan 0.000 0.472 163 T N 2.568 116.935 114.554 -0.313 0.000 3.549 163 T HA -0.257 4.093 4.350 0.000 0.000 0.398 163 T C 0.130 174.836 174.700 0.010 0.000 0.766 163 T CA 0.949 62.817 62.100 -0.387 0.000 2.007 163 T CB -1.645 66.981 68.868 -0.402 0.000 1.727 163 T HN 0.991 nan 8.240 nan 0.000 0.693 164 R N 1.671 122.239 120.500 0.113 0.000 2.526 164 R HA 0.117 4.457 4.340 0.000 0.000 0.319 164 R C -2.010 174.431 176.300 0.235 0.000 0.888 164 R CA -0.855 55.333 56.100 0.148 0.000 1.127 164 R CB 0.180 30.567 30.300 0.144 0.000 0.888 164 R HN 0.367 nan 8.270 nan 0.000 0.410 165 P HA 0.063 nan 4.420 nan 0.000 0.269 165 P C -2.422 174.940 177.300 0.104 0.000 1.209 165 P CA -1.014 62.143 63.100 0.096 0.000 0.776 165 P CB 0.364 32.056 31.700 -0.014 0.000 0.876 166 P HA 0.038 nan 4.420 nan 0.000 0.274 166 P C -0.388 176.964 177.300 0.088 0.000 1.246 166 P CA -0.103 63.057 63.100 0.101 0.000 0.795 166 P CB 0.198 31.954 31.700 0.093 0.000 1.006 167 H N -0.071 119.016 119.070 0.027 0.000 3.192 167 H HA 0.331 4.887 4.556 0.000 0.000 0.295 167 H C 0.770 176.103 175.328 0.009 0.000 0.943 167 H CA 2.268 58.325 56.048 0.015 0.000 1.416 167 H CB -0.614 29.153 29.762 0.008 0.000 1.434 167 H HN 0.762 nan 8.280 nan 0.000 0.565 168 G N 3.937 112.444 108.800 -0.488 0.000 2.399 168 G HA2 -0.019 3.941 3.960 0.000 0.000 0.256 168 G HA3 -0.019 3.941 3.960 0.000 0.000 0.256 168 G C -2.145 172.601 174.900 -0.256 0.000 1.236 168 G CA -0.323 44.568 45.100 -0.348 0.000 0.914 168 G HN 0.444 nan 8.290 nan 0.000 0.482 169 P HA 0.127 nan 4.420 nan 0.000 0.230 169 P C 1.251 178.498 177.300 -0.088 0.000 1.158 169 P CA 0.794 63.829 63.100 -0.109 0.000 0.769 169 P CB 0.215 31.864 31.700 -0.085 0.000 0.807 170 L N -1.843 119.322 121.223 -0.096 0.000 2.693 170 L HA 0.296 4.636 4.340 0.000 0.000 0.235 170 L C 0.483 177.328 176.870 -0.042 0.000 1.127 170 L CA 0.094 54.892 54.840 -0.070 0.000 0.914 170 L CB -0.084 41.902 42.059 -0.121 0.000 1.193 170 L HN -0.071 nan 8.230 nan 0.000 0.502 171 N N 0.258 118.922 118.700 -0.061 0.000 2.793 171 N HA 0.163 4.903 4.740 0.000 0.000 0.251 171 N C -2.457 173.021 175.510 -0.053 0.000 1.308 171 N CA -0.974 52.063 53.050 -0.021 0.000 0.781 171 N CB 1.533 40.034 38.487 0.023 0.000 1.439 171 N HN -0.263 nan 8.380 nan 0.000 0.562 172 P HA 0.088 nan 4.420 nan 0.000 0.255 172 P C 0.422 177.789 177.300 0.112 0.000 1.248 172 P CA 0.221 63.319 63.100 -0.004 0.000 0.807 172 P CB -0.057 31.637 31.700 -0.009 0.000 1.150 173 T N -2.376 112.251 114.554 0.121 0.000 2.732 173 T HA 0.197 4.547 4.350 0.000 0.000 0.287 173 T C 1.223 176.006 174.700 0.138 0.000 0.993 173 T CA -0.388 61.778 62.100 0.111 0.000 0.966 173 T CB 0.869 69.782 68.868 0.076 0.000 1.047 173 T HN -0.199 nan 8.240 nan 0.000 0.527 174 K N 0.534 120.968 120.400 0.056 0.000 2.459 174 K HA 0.098 4.418 4.320 0.000 0.000 0.193 174 K C 1.162 177.749 176.600 -0.021 0.000 1.030 174 K CA 0.471 56.749 56.287 -0.014 0.000 1.026 174 K CB -0.280 32.206 32.500 -0.024 0.000 0.809 174 K HN 0.914 nan 8.250 nan 0.000 0.504 175 T N -0.571 114.003 114.554 0.034 0.000 2.916 175 T HA 0.534 4.884 4.350 0.000 0.000 0.292 175 T C -0.743 174.005 174.700 0.079 0.000 1.064 175 T CA -0.880 61.246 62.100 0.043 0.000 1.011 175 T CB 2.691 71.588 68.868 0.050 0.000 1.152 175 T HN 0.063 nan 8.240 nan 0.000 0.510 176 D N -0.495 119.954 120.400 0.082 0.000 2.851 176 D HA 0.240 4.880 4.640 0.000 0.000 0.339 176 D C 0.447 176.807 176.300 0.100 0.000 1.347 176 D CA -0.631 53.430 54.000 0.102 0.000 0.888 176 D CB 0.102 40.970 40.800 0.113 0.000 1.431 176 D HN 0.382 nan 8.370 nan 0.000 0.509 177 E N -0.542 119.719 120.200 0.102 0.000 2.347 177 E HA -0.018 4.332 4.350 0.000 0.000 0.196 177 E C 1.384 178.021 176.600 0.060 0.000 1.008 177 E CA 1.061 57.509 56.400 0.081 0.000 0.852 177 E CB -0.238 29.490 29.700 0.047 0.000 0.783 177 E HN 0.545 nan 8.360 nan 0.000 0.505 178 T N 0.556 115.150 114.554 0.067 0.000 2.809 178 T HA -0.103 4.247 4.350 0.000 0.000 0.260 178 T C 2.128 176.916 174.700 0.146 0.000 1.039 178 T CA 1.923 64.077 62.100 0.090 0.000 1.141 178 T CB -0.309 68.607 68.868 0.080 0.000 0.869 178 T HN 0.381 nan 8.240 nan 0.000 0.437 179 T N 0.624 115.244 114.554 0.110 0.000 2.867 179 T HA -0.102 4.248 4.350 0.000 0.000 0.268 179 T C 1.552 176.363 174.700 0.185 0.000 1.057 179 T CA 1.118 63.290 62.100 0.121 0.000 1.136 179 T CB -0.453 68.430 68.868 0.024 0.000 0.874 179 T HN 0.111 nan 8.240 nan 0.000 0.466 180 D N 1.996 122.479 120.400 0.139 0.000 2.144 180 D HA 0.078 4.718 4.640 0.000 0.000 0.199 180 D C 2.395 178.777 176.300 0.136 0.000 0.984 180 D CA 1.407 55.484 54.000 0.128 0.000 0.834 180 D CB -0.561 40.304 40.800 0.108 0.000 0.955 180 D HN 0.573 nan 8.370 nan 0.000 0.465 181 A N -0.567 122.337 122.820 0.140 0.000 1.968 181 A HA -0.100 4.220 4.320 0.000 0.000 0.217 181 A C 2.135 179.805 177.584 0.142 0.000 1.169 181 A CA 0.791 52.893 52.037 0.108 0.000 0.638 181 A CB -1.021 18.028 19.000 0.082 0.000 0.812 181 A HN 0.356 nan 8.150 nan 0.000 0.446 182 W N 1.186 122.516 121.300 0.051 0.000 2.379 182 W HA -0.145 4.515 4.660 0.000 0.000 0.307 182 W C 1.420 177.982 176.519 0.071 0.000 1.200 182 W CA 1.767 59.169 57.345 0.095 0.000 1.297 182 W CB 0.124 29.653 29.460 0.116 0.000 1.140 182 W HN 0.359 nan 8.180 nan 0.000 0.507 183 D N -0.915 119.760 120.400 0.459 0.000 2.178 183 D HA -0.153 4.487 4.640 0.000 0.000 0.202 183 D C 2.062 178.462 176.300 0.166 0.000 0.974 183 D CA 1.927 56.133 54.000 0.343 0.000 0.841 183 D CB -0.739 40.217 40.800 0.260 0.000 0.953 183 D HN 0.155 nan 8.370 nan 0.000 0.478 184 T N 0.643 115.253 114.554 0.093 0.000 2.737 184 T HA -0.075 4.275 4.350 0.000 0.000 0.265 184 T C 2.302 177.000 174.700 -0.002 0.000 1.038 184 T CA 0.668 62.794 62.100 0.044 0.000 1.144 184 T CB -0.257 68.620 68.868 0.015 0.000 0.866 184 T HN -0.035 nan 8.240 nan 0.000 0.434 185 V N 1.758 121.578 119.914 -0.157 0.000 2.343 185 V HA -0.182 3.938 4.120 0.000 0.000 0.247 185 V C 2.347 178.115 176.094 -0.544 0.000 1.051 185 V CA 2.034 64.127 62.300 -0.346 0.000 1.036 185 V CB -0.650 30.900 31.823 -0.455 0.000 0.654 185 V HN 0.506 nan 8.190 nan 0.000 0.451 186 D N -1.426 118.554 120.400 -0.700 0.000 2.149 186 D HA -0.268 4.372 4.640 0.000 0.000 0.198 186 D C 1.885 178.165 176.300 -0.033 0.000 0.990 186 D CA 1.638 55.324 54.000 -0.524 0.000 0.839 186 D CB -0.188 40.493 40.800 -0.200 0.000 0.948 186 D HN 0.564 nan 8.370 nan 0.000 0.460 187 W N 0.449 121.691 121.300 -0.096 0.000 2.407 187 W HA -0.002 4.658 4.660 -0.000 0.000 0.305 187 W C 1.906 178.396 176.519 -0.048 0.000 1.196 187 W CA 0.933 58.273 57.345 -0.008 0.000 1.311 187 W CB -0.275 29.183 29.460 -0.003 0.000 1.135 187 W HN -0.015 nan 8.180 nan 0.000 0.514 188 L N 0.491 121.839 121.223 0.209 0.000 2.079 188 L HA -0.231 4.109 4.340 0.000 0.000 0.210 188 L C 2.342 179.108 176.870 -0.173 0.000 1.081 188 L CA 1.586 56.462 54.840 0.060 0.000 0.752 188 L CB -1.198 40.895 42.059 0.057 0.000 0.896 188 L HN 0.085 nan 8.230 nan 0.000 0.433 189 V N -4.900 114.854 119.914 -0.267 0.000 3.461 189 V HA -0.109 4.011 4.120 0.000 0.000 0.267 189 V C 1.380 177.198 176.094 -0.459 0.000 1.186 189 V CA 1.126 63.209 62.300 -0.361 0.000 1.154 189 V CB -0.792 30.783 31.823 -0.412 0.000 0.802 189 V HN 0.473 nan 8.190 nan 0.000 0.474 190 H N -0.156 118.746 119.070 -0.280 0.000 2.986 190 H HA 0.378 4.934 4.556 -0.000 0.000 0.267 190 H C 1.141 176.210 175.328 -0.432 0.000 1.072 190 H CA 0.561 56.432 56.048 -0.296 0.000 1.202 190 H CB 0.500 30.108 29.762 -0.257 0.000 1.535 190 H HN 0.474 nan 8.280 nan 0.000 0.522 191 N N -0.319 118.060 118.700 -0.535 0.000 2.159 191 N HA 0.121 4.861 4.740 0.000 0.000 0.217 191 N C -1.047 174.209 175.510 -0.422 0.000 1.223 191 N CA 0.089 52.719 53.050 -0.699 0.000 0.896 191 N CB 2.218 39.718 38.487 -1.644 0.000 1.064 191 N HN -0.102 nan 8.380 nan 0.000 0.518 192 V N 2.072 121.823 119.914 -0.271 0.000 2.266 192 V HA 0.281 4.401 4.120 0.000 0.000 0.271 192 V C -1.770 174.255 176.094 -0.114 0.000 1.032 192 V CA -1.250 60.967 62.300 -0.138 0.000 0.806 192 V CB 1.519 33.294 31.823 -0.079 0.000 1.052 192 V HN -0.035 nan 8.190 nan 0.000 0.449 193 P HA -0.080 nan 4.420 nan 0.000 0.220 193 P C 1.157 178.420 177.300 -0.062 0.000 1.148 193 P CA 0.875 63.930 63.100 -0.075 0.000 0.803 193 P CB 0.464 32.128 31.700 -0.059 0.000 0.782 194 E N -0.449 119.721 120.200 -0.051 0.000 2.418 194 E HA -0.028 4.322 4.350 0.000 0.000 0.197 194 E C 0.993 177.558 176.600 -0.058 0.000 1.026 194 E CA 0.292 56.666 56.400 -0.042 0.000 0.862 194 E CB -0.328 29.359 29.700 -0.022 0.000 0.799 194 E HN 0.282 nan 8.360 nan 0.000 0.518 195 S N 0.754 116.409 115.700 -0.073 0.000 2.693 195 S HA 0.158 4.628 4.470 0.000 0.000 0.276 195 S C 0.729 175.267 174.600 -0.103 0.000 1.192 195 S CA -0.629 57.516 58.200 -0.093 0.000 0.994 195 S CB 0.895 64.035 63.200 -0.099 0.000 1.012 195 S HN 0.166 nan 8.310 nan 0.000 0.550 196 N N -0.154 118.476 118.700 -0.117 0.000 2.235 196 N HA 0.210 4.950 4.740 0.000 0.000 0.209 196 N C 1.097 176.535 175.510 -0.121 0.000 1.122 196 N CA 0.358 53.340 53.050 -0.112 0.000 0.845 196 N CB -0.265 38.154 38.487 -0.113 0.000 1.004 196 N HN 1.353 nan 8.380 nan 0.000 0.499 197 G N 0.631 109.348 108.800 -0.138 0.000 2.148 197 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 197 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 197 G C -0.379 174.434 174.900 -0.145 0.000 0.981 197 G CA -0.029 44.976 45.100 -0.159 0.000 0.670 197 G HN 0.498 nan 8.290 nan 0.000 0.528 198 R N -0.135 120.284 120.500 -0.136 0.000 2.310 198 R HA 0.557 4.897 4.340 0.000 0.000 0.324 198 R C -0.426 175.796 176.300 -0.130 0.000 0.955 198 R CA -0.675 55.348 56.100 -0.128 0.000 0.830 198 R CB 2.246 32.472 30.300 -0.122 0.000 1.154 198 R HN 0.095 nan 8.270 nan 0.000 0.458 199 V N 1.713 121.549 119.914 -0.130 0.000 2.483 199 V HA 0.639 4.759 4.120 0.000 0.000 0.295 199 V C 0.553 176.568 176.094 -0.132 0.000 1.035 199 V CA -0.790 61.440 62.300 -0.117 0.000 0.896 199 V CB 1.936 33.682 31.823 -0.128 0.000 0.986 199 V HN 0.933 nan 8.190 nan 0.000 0.447 200 G N 3.389 112.136 108.800 -0.088 0.000 2.513 200 G HA2 0.701 4.661 3.960 0.000 0.000 0.317 200 G HA3 0.701 4.661 3.960 0.000 0.000 0.317 200 G C -1.075 173.848 174.900 0.039 0.000 1.277 200 G CA -0.655 44.368 45.100 -0.128 0.000 0.955 200 G HN 0.548 nan 8.290 nan 0.000 0.484 201 M N 1.455 121.095 119.600 0.066 0.000 2.436 201 M HA 0.636 5.116 4.480 0.000 0.000 0.331 201 M C -0.175 176.243 176.300 0.197 0.000 1.135 201 M CA -0.441 54.908 55.300 0.083 0.000 0.987 201 M CB 2.622 35.226 32.600 0.007 0.000 1.687 201 M HN 0.622 nan 8.290 nan 0.000 0.445 202 T N 1.391 115.993 114.554 0.080 0.000 2.739 202 T HA 0.882 5.232 4.350 0.000 0.000 0.303 202 T C -1.349 173.368 174.700 0.029 0.000 1.389 202 T CA 0.083 62.229 62.100 0.077 0.000 1.001 202 T CB 1.984 70.921 68.868 0.114 0.000 1.436 202 T HN 1.023 nan 8.240 nan 0.000 0.500 203 G N 0.786 109.621 108.800 0.058 0.000 2.337 203 G HA2 0.428 4.388 3.960 0.000 0.000 0.310 203 G HA3 0.428 4.388 3.960 0.000 0.000 0.310 203 G C -1.267 173.709 174.900 0.126 0.000 1.534 203 G CA 0.044 45.207 45.100 0.105 0.000 0.982 203 G HN 0.772 nan 8.290 nan 0.000 0.672 204 S N -0.451 115.351 115.700 0.169 0.000 2.621 204 S HA 0.868 5.338 4.470 0.000 0.000 0.302 204 S C 1.096 175.870 174.600 0.289 0.000 1.093 204 S CA 1.147 59.442 58.200 0.159 0.000 1.017 204 S CB 1.488 64.721 63.200 0.056 0.000 1.077 204 S HN 2.283 nan 8.310 nan 0.000 0.517 205 S N 1.393 117.287 115.700 0.324 0.000 4.150 205 S HA -0.324 4.146 4.470 0.000 0.000 0.575 205 S C 1.480 176.335 174.600 0.425 0.000 1.878 205 S CA 1.534 60.031 58.200 0.495 0.000 4.245 205 S CB -1.782 61.825 63.200 0.677 0.000 0.231 205 S HN 1.540 nan 8.310 nan 0.000 0.469 206 A N 0.686 123.774 122.820 0.447 0.000 2.067 206 A HA 0.091 4.411 4.320 0.000 0.000 0.217 206 A C 1.687 179.463 177.584 0.320 0.000 1.156 206 A CA 1.630 53.859 52.037 0.320 0.000 0.683 206 A CB -0.528 18.544 19.000 0.120 0.000 0.808 206 A HN 0.742 nan 8.150 nan 0.000 0.455 207 E N -0.492 119.885 120.200 0.295 0.000 2.285 207 E HA -0.042 4.308 4.350 0.000 0.000 0.194 207 E C 1.917 178.652 176.600 0.226 0.000 0.997 207 E CA 0.573 57.120 56.400 0.245 0.000 0.845 207 E CB -0.150 29.716 29.700 0.276 0.000 0.782 207 E HN 0.594 nan 8.360 nan 0.000 0.491 208 G N 0.963 109.923 108.800 0.266 0.000 2.453 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 208 G C 1.311 176.369 174.900 0.264 0.000 1.147 208 G CA -0.052 45.184 45.100 0.228 0.000 0.802 208 G HN 0.253 nan 8.290 nan 0.000 0.535 209 F N 3.215 123.280 119.950 0.192 0.000 2.134 209 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 209 F C 2.792 178.695 175.800 0.172 0.000 1.097 209 F CA 2.264 60.383 58.000 0.199 0.000 1.264 209 F CB -0.587 38.533 39.000 0.200 0.000 1.001 209 F HN 0.167 nan 8.300 nan 0.000 0.479 210 T N -1.915 112.627 114.554 -0.020 0.000 2.915 210 T HA -0.107 4.243 4.350 0.000 0.000 0.269 210 T C 1.947 176.592 174.700 -0.092 0.000 1.071 210 T CA 1.321 63.341 62.100 -0.133 0.000 1.132 210 T CB -1.213 67.693 68.868 0.063 0.000 0.878 210 T HN 0.190 nan 8.240 nan 0.000 0.479 211 V N 1.276 121.179 119.914 -0.018 0.000 2.379 211 V HA -0.082 4.038 4.120 0.000 0.000 0.245 211 V C 2.893 178.973 176.094 -0.024 0.000 1.044 211 V CA 1.041 63.331 62.300 -0.017 0.000 1.036 211 V CB -0.700 31.116 31.823 -0.012 0.000 0.664 211 V HN 0.375 nan 8.190 nan 0.000 0.453 212 V N -0.608 119.311 119.914 0.008 0.000 2.427 212 V HA -0.248 3.872 4.120 0.000 0.000 0.248 212 V C 2.521 178.629 176.094 0.023 0.000 1.051 212 V CA 1.674 64.036 62.300 0.104 0.000 1.048 212 V CB -0.593 31.379 31.823 0.248 0.000 0.666 212 V HN 0.396 nan 8.190 nan 0.000 0.456 213 M N -0.066 119.448 119.600 -0.143 0.000 2.175 213 M HA -0.069 4.411 4.480 0.000 0.000 0.264 213 M C 2.343 178.624 176.300 -0.031 0.000 1.063 213 M CA 2.050 57.258 55.300 -0.154 0.000 1.119 213 M CB -1.320 31.057 32.600 -0.371 0.000 1.377 213 M HN 0.414 nan 8.290 nan 0.000 0.415 214 A N -0.284 122.525 122.820 -0.018 0.000 2.014 214 A HA -0.038 4.282 4.320 0.000 0.000 0.218 214 A C 2.177 179.798 177.584 0.062 0.000 1.163 214 A CA 0.852 52.911 52.037 0.038 0.000 0.652 214 A CB -0.752 18.262 19.000 0.022 0.000 0.808 214 A HN 0.461 nan 8.150 nan 0.000 0.449 215 L N -0.246 121.008 121.223 0.052 0.000 2.465 215 L HA -0.066 4.274 4.340 0.000 0.000 0.224 215 L C 2.100 179.029 176.870 0.099 0.000 1.145 215 L CA 0.209 55.093 54.840 0.073 0.000 0.834 215 L CB -0.320 41.791 42.059 0.087 0.000 0.944 215 L HN 0.396 nan 8.230 nan 0.000 0.451 216 L N -0.927 120.354 121.223 0.096 0.000 2.056 216 L HA -0.085 4.255 4.340 0.000 0.000 0.207 216 L C 0.506 177.433 176.870 0.096 0.000 1.078 216 L CA 1.020 55.918 54.840 0.097 0.000 0.749 216 L CB -0.060 42.051 42.059 0.086 0.000 0.901 216 L HN 0.191 nan 8.230 nan 0.000 0.433 217 D N -0.732 119.737 120.400 0.114 0.000 2.752 217 D HA 0.192 4.832 4.640 0.000 0.000 0.242 217 D C -2.547 173.901 176.300 0.247 0.000 1.295 217 D CA -1.270 52.815 54.000 0.141 0.000 0.846 217 D CB 1.173 42.030 40.800 0.094 0.000 1.454 217 D HN -0.102 nan 8.370 nan 0.000 0.535 218 P HA 0.146 nan 4.420 nan 0.000 0.276 218 P C -0.073 177.346 177.300 0.197 0.000 1.244 218 P CA -0.317 62.896 63.100 0.190 0.000 0.801 218 P CB 0.943 32.686 31.700 0.072 0.000 1.006 219 H N 2.424 121.403 119.070 -0.152 0.000 2.652 219 H HA 0.111 4.667 4.556 0.000 0.000 0.349 219 H C -1.479 173.699 175.328 -0.250 0.000 1.099 219 H CA -1.392 54.338 56.048 -0.531 0.000 1.417 219 H CB 0.815 30.010 29.762 -0.945 0.000 1.457 219 H HN 0.164 nan 8.280 nan 0.000 0.568 220 P HA -0.145 nan 4.420 nan 0.000 0.218 220 P C 0.826 178.068 177.300 -0.097 0.000 1.146 220 P CA 1.779 64.750 63.100 -0.215 0.000 0.820 220 P CB 0.075 31.614 31.700 -0.267 0.000 0.778 221 A N -1.326 121.526 122.820 0.053 0.000 2.167 221 A HA -0.008 4.312 4.320 0.000 0.000 0.214 221 A C 1.073 178.617 177.584 -0.067 0.000 1.151 221 A CA 0.184 52.225 52.037 0.006 0.000 0.735 221 A CB -0.967 18.032 19.000 -0.002 0.000 0.802 221 A HN 0.154 nan 8.150 nan 0.000 0.467 222 L N 0.986 122.169 121.223 -0.066 0.000 2.401 222 L HA 0.213 4.553 4.340 0.000 0.000 0.283 222 L C 0.840 177.622 176.870 -0.148 0.000 1.151 222 L CA 0.017 54.791 54.840 -0.111 0.000 0.942 222 L CB 0.008 42.017 42.059 -0.084 0.000 1.283 222 L HN 0.066 nan 8.230 nan 0.000 0.442 223 K N 2.908 123.198 120.400 -0.184 0.000 2.296 223 K HA 0.184 4.504 4.320 0.000 0.000 0.200 223 K C 0.168 176.525 176.600 -0.405 0.000 1.048 223 K CA 0.423 56.571 56.287 -0.231 0.000 0.966 223 K CB 0.288 32.701 32.500 -0.145 0.000 0.754 223 K HN 0.389 nan 8.250 nan 0.000 0.466 224 V N -0.516 119.129 119.914 -0.448 0.000 3.048 224 V HA 0.644 4.764 4.120 0.000 0.000 0.303 224 V C -1.978 173.844 176.094 -0.453 0.000 1.214 224 V CA -0.814 61.125 62.300 -0.602 0.000 0.984 224 V CB 2.218 33.483 31.823 -0.929 0.000 1.054 224 V HN 0.190 nan 8.190 nan 0.000 0.430 225 A N 3.964 126.662 122.820 -0.203 0.000 2.475 225 A HA 1.029 5.349 4.320 0.000 0.000 0.301 225 A C -0.540 177.161 177.584 0.195 0.000 1.059 225 A CA -0.143 51.901 52.037 0.011 0.000 0.710 225 A CB 2.124 21.075 19.000 -0.080 0.000 1.288 225 A HN 2.228 nan 8.150 nan 0.000 0.408 226 A N 2.388 125.344 122.820 0.227 0.000 3.007 226 A HA 0.695 5.015 4.320 0.000 0.000 0.314 226 A C -3.160 174.362 177.584 -0.103 0.000 1.153 226 A CA -1.224 50.848 52.037 0.057 0.000 0.780 226 A CB 0.469 19.544 19.000 0.125 0.000 1.258 226 A HN 0.415 nan 8.150 nan 0.000 0.460 227 P HA 0.334 nan 4.420 nan 0.000 0.276 227 P C -0.522 176.772 177.300 -0.010 0.000 1.243 227 P CA 0.389 63.417 63.100 -0.119 0.000 0.768 227 P CB 0.759 32.319 31.700 -0.234 0.000 0.856 228 E N 1.520 121.746 120.200 0.045 0.000 2.133 228 E HA 0.265 4.615 4.350 0.000 0.000 0.274 228 E C -0.151 176.530 176.600 0.136 0.000 0.930 228 E CA -0.692 55.736 56.400 0.047 0.000 0.770 228 E CB 0.587 30.275 29.700 -0.020 0.000 1.104 228 E HN 0.272 nan 8.360 nan 0.000 0.403 229 S N 2.494 118.300 115.700 0.175 0.000 3.336 229 S HA -0.148 4.322 4.470 0.000 0.000 0.362 229 S C -2.109 172.684 174.600 0.322 0.000 0.941 229 S CA 0.117 58.467 58.200 0.250 0.000 1.297 229 S CB -1.639 61.699 63.200 0.229 0.000 0.915 229 S HN 0.474 nan 8.310 nan 0.000 0.527 230 P HA 0.332 nan 4.420 nan 0.000 0.276 230 P C -0.203 177.307 177.300 0.350 0.000 1.252 230 P CA -0.819 62.504 63.100 0.372 0.000 0.802 230 P CB 0.570 32.523 31.700 0.422 0.000 1.035 231 M N 1.599 121.416 119.600 0.361 0.000 2.151 231 M HA 0.132 4.612 4.480 0.000 0.000 0.349 231 M C 0.848 177.371 176.300 0.372 0.000 1.284 231 M CA -0.334 55.117 55.300 0.251 0.000 1.173 231 M CB 0.689 33.360 32.600 0.118 0.000 1.469 231 M HN 0.068 nan 8.290 nan 0.000 0.439 232 V N 0.403 120.510 119.914 0.321 0.000 2.627 232 V HA 0.102 4.222 4.120 0.000 0.000 0.239 232 V C 0.343 176.619 176.094 0.304 0.000 1.077 232 V CA 1.081 63.592 62.300 0.351 0.000 1.103 232 V CB 0.345 32.377 31.823 0.349 0.000 0.802 232 V HN 0.743 nan 8.190 nan 0.000 0.482 233 D N -0.290 120.240 120.400 0.217 0.000 2.358 233 D HA 0.303 4.943 4.640 0.000 0.000 0.253 233 D C 0.996 177.287 176.300 -0.015 0.000 1.288 233 D CA 0.373 54.439 54.000 0.109 0.000 0.950 233 D CB 1.541 42.292 40.800 -0.081 0.000 1.197 233 D HN 0.182 nan 8.370 nan 0.000 0.550 234 G N 1.785 110.666 108.800 0.135 0.000 2.470 234 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 234 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 234 G C 1.126 176.041 174.900 0.025 0.000 1.121 234 G CA 0.286 45.395 45.100 0.014 0.000 0.766 234 G HN 0.532 nan 8.290 nan 0.000 0.553 235 W N -0.055 121.081 121.300 -0.274 0.000 2.580 235 W HA 0.235 4.895 4.660 0.000 0.000 0.287 235 W C 2.495 178.621 176.519 -0.654 0.000 1.175 235 W CA 0.305 57.363 57.345 -0.478 0.000 1.409 235 W CB 0.181 29.212 29.460 -0.716 0.000 1.101 235 W HN -0.034 nan 8.180 nan 0.000 0.558 236 M N -0.309 118.899 119.600 -0.654 0.000 2.086 236 M HA 0.070 4.550 4.480 0.000 0.000 0.261 236 M C 1.512 176.886 176.300 -1.544 0.000 1.067 236 M CA 2.031 56.485 55.300 -1.410 0.000 1.116 236 M CB -1.455 29.863 32.600 -2.137 0.000 1.348 236 M HN 0.263 nan 8.290 nan 0.000 0.407 237 G N -1.182 106.916 108.800 -1.170 0.000 5.371 237 G HA2 0.117 4.077 3.960 0.000 0.000 0.208 237 G HA3 0.117 4.077 3.960 0.000 0.000 0.208 237 G C -0.245 174.446 174.900 -0.348 0.000 0.815 237 G CA -0.384 44.210 45.100 -0.844 0.000 0.735 237 G HN 0.195 nan 8.290 nan 0.000 0.284 238 D N 0.016 120.311 120.400 -0.176 0.000 2.733 238 D HA 0.169 4.809 4.640 0.000 0.000 0.239 238 D C 1.094 177.326 176.300 -0.113 0.000 1.225 238 D CA -0.296 53.672 54.000 -0.053 0.000 1.168 238 D CB 0.624 41.376 40.800 -0.081 0.000 1.110 238 D HN -0.122 nan 8.370 nan 0.000 0.440 239 D N -0.391 119.747 120.400 -0.437 0.000 2.103 239 D HA -0.065 4.575 4.640 0.000 0.000 0.199 239 D C 2.282 178.258 176.300 -0.541 0.000 0.978 239 D CA 0.938 54.518 54.000 -0.700 0.000 0.829 239 D CB -0.004 40.000 40.800 -1.328 0.000 0.981 239 D HN 0.396 nan 8.370 nan 0.000 0.464 240 W N -0.015 121.233 121.300 -0.087 0.000 2.444 240 W HA 0.060 4.720 4.660 -0.000 0.000 0.308 240 W C 0.819 177.002 176.519 -0.560 0.000 1.183 240 W CA -0.388 56.812 57.345 -0.241 0.000 1.340 240 W CB -0.349 29.171 29.460 0.100 0.000 1.138 240 W HN -0.203 nan 8.180 nan 0.000 0.510 241 F N -1.562 118.361 119.950 -0.044 0.000 2.631 241 F HA 0.459 4.986 4.527 0.000 0.000 0.328 241 F C -0.222 175.468 175.800 -0.184 0.000 1.067 241 F CA -1.329 56.531 58.000 -0.234 0.000 0.969 241 F CB 1.213 39.741 39.000 -0.785 0.000 1.332 241 F HN -0.261 nan 8.300 nan 0.000 0.490 242 H N 1.079 120.044 119.070 -0.176 0.000 3.108 242 H HA 0.183 4.739 4.556 -0.000 0.000 0.301 242 H C -1.211 173.911 175.328 -0.344 0.000 1.139 242 H CA -0.741 55.164 56.048 -0.239 0.000 1.552 242 H CB 0.700 30.520 29.762 0.097 0.000 1.663 242 H HN 0.685 nan 8.280 nan 0.000 0.517 243 Y N 1.610 121.550 120.300 -0.600 0.000 3.825 243 Y HA -0.309 4.241 4.550 0.000 0.000 0.221 243 Y C 1.538 176.926 175.900 -0.855 0.000 1.195 243 Y CA 1.683 59.358 58.100 -0.708 0.000 1.699 243 Y CB -1.678 36.535 38.460 -0.411 0.000 1.531 243 Y HN 1.082 nan 8.280 nan 0.000 0.640 244 G N -2.102 105.930 108.800 -1.279 0.000 2.234 244 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 244 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 244 G C 0.377 175.231 174.900 -0.076 0.000 0.997 244 G CA -0.148 44.380 45.100 -0.953 0.000 0.623 244 G HN 1.553 nan 8.290 nan 0.000 0.514 245 A N 0.630 123.454 122.820 0.006 0.000 2.396 245 A HA 0.620 4.940 4.320 0.000 0.000 0.279 245 A C -0.023 177.784 177.584 0.371 0.000 1.165 245 A CA -0.243 51.912 52.037 0.197 0.000 0.824 245 A CB 0.031 19.042 19.000 0.018 0.000 1.100 245 A HN 1.311 nan 8.150 nan 0.000 0.516 246 F N 2.999 123.053 119.950 0.174 0.000 2.538 246 F HA 0.323 4.850 4.527 0.000 0.000 0.371 246 F C 0.788 176.445 175.800 -0.239 0.000 1.087 246 F CA -0.104 57.790 58.000 -0.177 0.000 1.250 246 F CB 0.588 39.548 39.000 -0.068 0.000 1.110 246 F HN 0.567 nan 8.300 nan 0.000 0.570 247 R N 5.969 125.632 120.500 -1.394 0.000 2.235 247 R HA 0.116 4.456 4.340 0.000 0.000 0.338 247 R C 1.078 176.215 176.300 -1.938 0.000 1.087 247 R CA -0.195 55.035 56.100 -1.449 0.000 0.948 247 R CB 0.547 30.201 30.300 -1.077 0.000 1.099 247 R HN 0.782 nan 8.270 nan 0.000 0.483 248 Q N 1.142 120.021 119.800 -1.536 0.000 2.443 248 Q HA -0.129 4.211 4.340 0.000 0.000 0.213 248 Q C 1.593 176.675 176.000 -1.531 0.000 0.982 248 Q CA 1.308 56.300 55.803 -1.352 0.000 0.894 248 Q CB 0.158 28.230 28.738 -1.111 0.000 0.947 248 Q HN 0.820 nan 8.270 nan 0.000 0.480 249 G N 0.011 107.700 108.800 -1.852 0.000 2.848 249 G HA2 0.088 4.048 3.960 0.000 0.000 0.208 249 G HA3 0.088 4.048 3.960 0.000 0.000 0.208 249 G C 1.220 175.419 174.900 -1.169 0.000 1.152 249 G CA 0.499 44.313 45.100 -2.143 0.000 0.789 249 G HN 0.355 nan 8.290 nan 0.000 0.531 250 A N 0.461 122.628 122.820 -1.089 0.000 2.016 250 A HA 0.245 4.565 4.320 0.000 0.000 0.217 250 A C 1.888 178.842 177.584 -1.050 0.000 1.162 250 A CA 0.584 52.084 52.037 -0.894 0.000 0.662 250 A CB -0.351 18.150 19.000 -0.832 0.000 0.812 250 A HN 0.233 nan 8.150 nan 0.000 0.450 251 F N 0.986 120.536 119.950 -0.667 0.000 2.126 251 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 251 F C 2.050 177.711 175.800 -0.231 0.000 1.096 251 F CA 1.293 59.048 58.000 -0.409 0.000 1.255 251 F CB -0.688 38.250 39.000 -0.103 0.000 0.997 251 F HN 0.228 nan 8.300 nan 0.000 0.479 252 D N -1.451 118.926 120.400 -0.039 0.000 2.144 252 D HA -0.211 4.429 4.640 0.000 0.000 0.200 252 D C 2.129 178.452 176.300 0.038 0.000 0.978 252 D CA 1.035 55.033 54.000 -0.004 0.000 0.833 252 D CB -0.568 40.200 40.800 -0.054 0.000 0.961 252 D HN 0.306 nan 8.370 nan 0.000 0.470 253 Y N 0.608 120.841 120.300 -0.111 0.000 2.200 253 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 253 Y C 2.031 178.081 175.900 0.251 0.000 1.137 253 Y CA 1.223 59.356 58.100 0.056 0.000 1.163 253 Y CB -0.257 38.246 38.460 0.071 0.000 0.988 253 Y HN -0.184 nan 8.280 nan 0.000 0.518 254 F N -0.675 119.376 119.950 0.170 0.000 2.069 254 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 254 F C 2.500 178.274 175.800 -0.044 0.000 1.113 254 F CA 1.342 59.391 58.000 0.082 0.000 1.214 254 F CB -1.460 37.584 39.000 0.073 0.000 0.978 254 F HN -0.096 nan 8.300 nan 0.000 0.474 255 V N -0.338 119.617 119.914 0.068 0.000 2.358 255 V HA -0.246 3.874 4.120 0.000 0.000 0.246 255 V C 2.549 178.684 176.094 0.069 0.000 1.047 255 V CA 1.887 64.173 62.300 -0.024 0.000 1.035 255 V CB -1.136 30.634 31.823 -0.089 0.000 0.658 255 V HN 0.472 nan 8.190 nan 0.000 0.452 256 S N -0.921 114.797 115.700 0.030 0.000 2.402 256 S HA -0.211 4.259 4.470 0.000 0.000 0.229 256 S C 1.910 176.499 174.600 -0.018 0.000 1.021 256 S CA 1.386 59.590 58.200 0.007 0.000 0.974 256 S CB -0.165 63.035 63.200 -0.001 0.000 0.800 256 S HN 0.632 nan 8.310 nan 0.000 0.484 257 Q N -0.527 119.238 119.800 -0.058 0.000 2.391 257 Q HA 0.317 4.657 4.340 0.000 0.000 0.211 257 Q C 1.205 177.229 176.000 0.040 0.000 0.908 257 Q CA 0.536 56.300 55.803 -0.065 0.000 0.920 257 Q CB 0.230 28.850 28.738 -0.196 0.000 1.056 257 Q HN 0.628 nan 8.270 nan 0.000 0.523 258 M N -0.670 119.035 119.600 0.174 0.000 2.412 258 M HA 0.126 4.606 4.480 0.000 0.000 0.315 258 M C 1.065 177.526 176.300 0.269 0.000 1.092 258 M CA 0.098 55.559 55.300 0.269 0.000 0.974 258 M CB 0.762 33.586 32.600 0.373 0.000 1.437 258 M HN -0.118 nan 8.290 nan 0.000 0.524 259 T N 0.870 115.555 114.554 0.219 0.000 2.896 259 T HA 0.228 4.578 4.350 0.000 0.000 0.263 259 T C 0.791 175.495 174.700 0.008 0.000 1.050 259 T CA 0.997 63.190 62.100 0.154 0.000 1.140 259 T CB 0.202 69.163 68.868 0.155 0.000 0.877 259 T HN 0.477 nan 8.240 nan 0.000 0.457 260 A N -0.108 122.690 122.820 -0.037 0.000 2.552 260 A HA 0.715 5.035 4.320 0.000 0.000 0.288 260 A C 0.835 178.316 177.584 -0.172 0.000 1.193 260 A CA -0.682 51.298 52.037 -0.095 0.000 0.713 260 A CB 0.890 19.828 19.000 -0.103 0.000 1.305 260 A HN 0.057 nan 8.150 nan 0.000 0.424 261 R N -0.484 119.902 120.500 -0.190 0.000 2.092 261 R HA -0.001 4.339 4.340 0.000 0.000 0.231 261 R C 1.194 177.188 176.300 -0.510 0.000 1.119 261 R CA 1.862 57.809 56.100 -0.256 0.000 0.970 261 R CB -0.306 29.895 30.300 -0.164 0.000 0.864 261 R HN 0.844 nan 8.270 nan 0.000 0.440 262 G N -0.956 107.526 108.800 -0.530 0.000 2.882 262 G HA2 0.376 4.336 3.960 0.000 0.000 0.164 262 G HA3 0.376 4.336 3.960 0.000 0.000 0.164 262 G C -0.397 174.031 174.900 -0.786 0.000 1.429 262 G CA -0.229 44.315 45.100 -0.926 0.000 1.059 262 G HN 0.366 nan 8.290 nan 0.000 0.581 263 G N -1.457 107.144 108.800 -0.333 0.000 2.594 263 G HA2 0.522 4.482 3.960 0.000 0.000 0.243 263 G HA3 0.522 4.482 3.960 0.000 0.000 0.243 263 G C 0.063 174.931 174.900 -0.055 0.000 1.229 263 G CA 0.580 45.655 45.100 -0.042 0.000 0.843 263 G HN 0.965 nan 8.290 nan 0.000 0.578 264 G N -0.125 108.673 108.800 -0.004 0.000 2.733 264 G HA2 0.552 4.512 3.960 0.000 0.000 0.288 264 G HA3 0.552 4.512 3.960 0.000 0.000 0.288 264 G C -0.813 174.101 174.900 0.024 0.000 1.373 264 G CA -0.784 44.321 45.100 0.007 0.000 0.895 264 G HN 0.582 nan 8.290 nan 0.000 0.479 265 N N -0.603 118.113 118.700 0.026 0.000 2.518 265 N HA 0.389 5.129 4.740 0.000 0.000 0.284 265 N C -1.021 174.501 175.510 0.021 0.000 1.230 265 N CA -0.433 52.630 53.050 0.022 0.000 0.941 265 N CB 1.865 40.360 38.487 0.014 0.000 1.219 265 N HN 0.392 nan 8.380 nan 0.000 0.560 266 D N 0.147 120.557 120.400 0.016 0.000 2.387 266 D HA 0.373 5.013 4.640 0.000 0.000 0.251 266 D C -0.009 176.294 176.300 0.006 0.000 1.141 266 D CA -0.180 53.829 54.000 0.016 0.000 0.987 266 D CB 0.970 41.781 40.800 0.018 0.000 1.116 266 D HN 0.276 nan 8.370 nan 0.000 0.491 267 I N 2.276 122.853 120.570 0.012 0.000 2.396 267 I HA 0.153 4.323 4.170 0.000 0.000 0.289 267 I C -1.892 174.215 176.117 -0.018 0.000 1.056 267 I CA -1.571 59.717 61.300 -0.021 0.000 1.365 267 I CB 0.746 38.740 38.000 -0.011 0.000 1.407 267 I HN 0.089 nan 8.210 nan 0.000 0.509 268 P HA 0.110 nan 4.420 nan 0.000 0.264 268 P C -0.699 176.571 177.300 -0.050 0.000 1.193 268 P CA -0.092 62.983 63.100 -0.042 0.000 0.763 268 P CB 0.434 32.101 31.700 -0.055 0.000 0.810 269 R N 2.543 123.030 120.500 -0.021 0.000 2.643 269 R HA 0.364 4.704 4.340 0.000 0.000 0.272 269 R C 1.118 177.405 176.300 -0.022 0.000 0.995 269 R CA -0.781 55.313 56.100 -0.009 0.000 1.032 269 R CB 1.125 31.439 30.300 0.024 0.000 1.126 269 R HN 0.373 nan 8.270 nan 0.000 0.505 270 R N 0.223 120.712 120.500 -0.018 0.000 2.087 270 R HA 0.086 4.426 4.340 0.000 0.000 0.216 270 R C 0.132 176.431 176.300 -0.001 0.000 1.114 270 R CA 1.254 57.343 56.100 -0.018 0.000 1.002 270 R CB 0.159 30.445 30.300 -0.024 0.000 0.903 270 R HN 0.609 nan 8.270 nan 0.000 0.445 271 D N -1.440 118.968 120.400 0.013 0.000 2.299 271 D HA 0.297 4.937 4.640 0.000 0.000 0.243 271 D C -0.067 176.241 176.300 0.015 0.000 0.982 271 D CA 0.162 54.175 54.000 0.021 0.000 0.924 271 D CB 2.192 43.018 40.800 0.043 0.000 1.238 271 D HN 0.260 nan 8.370 nan 0.000 0.484 272 A N 1.716 124.541 122.820 0.008 0.000 2.067 272 A HA -0.038 4.282 4.320 0.000 0.000 0.217 272 A C 0.740 178.312 177.584 -0.021 0.000 1.156 272 A CA 0.756 52.786 52.037 -0.011 0.000 0.683 272 A CB 0.096 19.089 19.000 -0.012 0.000 0.808 272 A HN 0.474 nan 8.150 nan 0.000 0.455 273 D N -0.373 120.037 120.400 0.017 0.000 2.274 273 D HA 0.287 4.927 4.640 0.000 0.000 0.239 273 D C -0.202 176.145 176.300 0.079 0.000 1.104 273 D CA -0.440 53.586 54.000 0.043 0.000 0.840 273 D CB 0.895 41.752 40.800 0.095 0.000 1.100 273 D HN -0.001 nan 8.370 nan 0.000 0.477 274 D N 2.325 122.739 120.400 0.023 0.000 2.348 274 D HA -0.144 4.496 4.640 0.000 0.000 0.216 274 D C 1.248 177.661 176.300 0.189 0.000 0.970 274 D CA 0.487 54.540 54.000 0.089 0.000 0.889 274 D CB 0.034 40.774 40.800 -0.101 0.000 0.912 274 D HN 0.569 nan 8.370 nan 0.000 0.524 275 Y N 1.128 121.475 120.300 0.079 0.000 2.220 275 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 275 Y C 2.200 178.281 175.900 0.302 0.000 1.129 275 Y CA 1.510 59.722 58.100 0.188 0.000 1.161 275 Y CB -0.197 38.385 38.460 0.204 0.000 0.997 275 Y HN -0.154 nan 8.280 nan 0.000 0.522 276 T N 0.752 115.541 114.554 0.391 0.000 2.770 276 T HA -0.141 4.209 4.350 0.000 0.000 0.263 276 T C 1.633 176.439 174.700 0.176 0.000 1.039 276 T CA 1.335 63.594 62.100 0.265 0.000 1.142 276 T CB -0.302 68.690 68.868 0.205 0.000 0.868 276 T HN 0.344 nan 8.240 nan 0.000 0.435 277 N N 0.985 119.778 118.700 0.155 0.000 2.061 277 N HA -0.058 4.682 4.740 0.000 0.000 0.193 277 N C 1.568 177.108 175.510 0.050 0.000 1.030 277 N CA 1.323 54.425 53.050 0.087 0.000 0.856 277 N CB -0.570 37.950 38.487 0.055 0.000 1.023 277 N HN 0.357 nan 8.380 nan 0.000 0.424 278 F N 0.390 120.368 119.950 0.045 0.000 2.259 278 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 278 F C 2.115 178.059 175.800 0.241 0.000 1.088 278 F CA 0.178 58.209 58.000 0.052 0.000 1.358 278 F CB -0.316 38.542 39.000 -0.236 0.000 1.040 278 F HN -0.007 nan 8.300 nan 0.000 0.505 279 L N 0.401 121.861 121.223 0.394 0.000 2.093 279 L HA -0.126 4.214 4.340 0.000 0.000 0.208 279 L C 2.152 179.035 176.870 0.021 0.000 1.085 279 L CA 1.814 56.717 54.840 0.105 0.000 0.755 279 L CB -0.701 41.306 42.059 -0.087 0.000 0.904 279 L HN -0.041 nan 8.230 nan 0.000 0.435 280 K N -0.996 119.440 120.400 0.061 0.000 2.097 280 K HA -0.032 4.288 4.320 0.000 0.000 0.205 280 K C 1.969 178.591 176.600 0.037 0.000 1.050 280 K CA 1.065 57.370 56.287 0.030 0.000 0.938 280 K CB -0.142 32.380 32.500 0.037 0.000 0.718 280 K HN 0.426 nan 8.250 nan 0.000 0.442 281 A N 0.547 123.416 122.820 0.082 0.000 2.015 281 A HA 0.049 4.369 4.320 0.000 0.000 0.219 281 A C 1.434 179.086 177.584 0.113 0.000 1.163 281 A CA 1.867 53.963 52.037 0.100 0.000 0.646 281 A CB -0.414 18.695 19.000 0.182 0.000 0.806 281 A HN 0.482 nan 8.150 nan 0.000 0.448 282 G N -1.054 107.806 108.800 0.100 0.000 3.298 282 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 282 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 282 G C 0.685 175.697 174.900 0.187 0.000 1.681 282 G CA 0.747 45.879 45.100 0.053 0.000 1.094 282 G HN 1.734 nan 8.290 nan 0.000 0.575 283 S N 1.146 117.041 115.700 0.325 0.000 2.693 283 S HA 0.783 5.253 4.470 0.000 0.000 0.276 283 S C 1.592 176.495 174.600 0.505 0.000 1.192 283 S CA 0.565 59.040 58.200 0.459 0.000 0.994 283 S CB 1.670 65.139 63.200 0.447 0.000 1.012 283 S HN 2.121 nan 8.310 nan 0.000 0.550 284 A N 1.104 124.300 122.820 0.627 0.000 1.898 284 A HA 0.172 4.492 4.320 0.000 0.000 0.216 284 A C 2.136 180.110 177.584 0.650 0.000 1.181 284 A CA 1.579 54.094 52.037 0.796 0.000 0.620 284 A CB -1.776 17.801 19.000 0.962 0.000 0.819 284 A HN 1.148 nan 8.150 nan 0.000 0.442 285 G N -1.273 107.915 108.800 0.646 0.000 2.422 285 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 285 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 285 G C 1.826 176.893 174.900 0.279 0.000 1.140 285 G CA 1.276 46.709 45.100 0.555 0.000 0.775 285 G HN 0.487 nan 8.290 nan 0.000 0.545 286 S N -0.533 115.326 115.700 0.264 0.000 2.383 286 S HA -0.032 4.438 4.470 0.000 0.000 0.227 286 S C 1.900 176.523 174.600 0.038 0.000 1.026 286 S CA 0.828 59.115 58.200 0.145 0.000 0.981 286 S CB -0.307 62.996 63.200 0.172 0.000 0.818 286 S HN 0.409 nan 8.310 nan 0.000 0.472 287 F N 2.154 122.045 119.950 -0.098 0.000 2.146 287 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 287 F C 2.204 177.696 175.800 -0.513 0.000 1.096 287 F CA 1.151 58.973 58.000 -0.296 0.000 1.275 287 F CB -0.592 38.227 39.000 -0.301 0.000 1.008 287 F HN 0.225 nan 8.300 nan 0.000 0.480 288 A N -0.499 121.984 122.820 -0.563 0.000 1.902 288 A HA -0.174 4.146 4.320 0.000 0.000 0.217 288 A C 2.179 179.483 177.584 -0.466 0.000 1.181 288 A CA 2.285 53.783 52.037 -0.899 0.000 0.623 288 A CB -1.418 16.873 19.000 -1.181 0.000 0.818 288 A HN 0.421 nan 8.150 nan 0.000 0.443 289 T N -0.297 114.119 114.554 -0.230 0.000 2.746 289 T HA -0.159 4.191 4.350 0.000 0.000 0.267 289 T C 2.053 176.635 174.700 -0.196 0.000 1.039 289 T CA 1.726 63.748 62.100 -0.131 0.000 1.142 289 T CB -0.219 68.621 68.868 -0.046 0.000 0.866 289 T HN 0.602 nan 8.240 nan 0.000 0.444 290 Q N 0.091 119.723 119.800 -0.279 0.000 2.224 290 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 290 Q C 2.246 178.012 176.000 -0.391 0.000 0.970 290 Q CA 1.015 56.630 55.803 -0.312 0.000 0.865 290 Q CB -0.083 28.441 28.738 -0.357 0.000 0.922 290 Q HN 0.510 nan 8.270 nan 0.000 0.445 291 A N -0.510 121.997 122.820 -0.522 0.000 2.251 291 A HA 0.306 4.626 4.320 0.000 0.000 0.209 291 A C 1.321 178.740 177.584 -0.274 0.000 1.187 291 A CA 0.653 52.400 52.037 -0.484 0.000 0.823 291 A CB -0.125 18.472 19.000 -0.672 0.000 0.846 291 A HN 0.400 nan 8.150 nan 0.000 0.486 292 G N -0.990 107.688 108.800 -0.203 0.000 2.160 292 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 292 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 292 G C 0.552 175.472 174.900 0.034 0.000 1.022 292 G CA 0.471 45.532 45.100 -0.064 0.000 0.741 292 G HN 0.454 nan 8.290 nan 0.000 0.508 293 L N -0.346 120.822 121.223 -0.092 0.000 2.554 293 L HA 0.157 4.497 4.340 0.000 0.000 0.226 293 L C 2.104 179.139 176.870 0.275 0.000 1.137 293 L CA 0.593 55.409 54.840 -0.041 0.000 0.863 293 L CB 0.024 41.805 42.059 -0.463 0.000 0.985 293 L HN 0.097 nan 8.230 nan 0.000 0.451 294 D N 0.170 120.693 120.400 0.205 0.000 2.263 294 D HA -0.215 4.425 4.640 0.000 0.000 0.208 294 D C 1.990 178.390 176.300 0.167 0.000 0.971 294 D CA 0.956 55.086 54.000 0.218 0.000 0.867 294 D CB 0.098 40.941 40.800 0.072 0.000 0.929 294 D HN 0.567 nan 8.370 nan 0.000 0.492 295 Q N -0.689 119.221 119.800 0.182 0.000 2.403 295 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 295 Q C -0.225 175.803 176.000 0.047 0.000 0.932 295 Q CA 0.060 55.905 55.803 0.071 0.000 0.945 295 Q CB -0.116 28.620 28.738 -0.004 0.000 1.045 295 Q HN 0.185 nan 8.270 nan 0.000 0.511 296 Y N 2.025 122.375 120.300 0.083 0.000 2.452 296 Y HA 0.230 4.780 4.550 -0.000 0.000 0.348 296 Y C -1.570 174.375 175.900 0.074 0.000 0.985 296 Y CA -2.469 55.686 58.100 0.093 0.000 1.214 296 Y CB 1.223 39.765 38.460 0.138 0.000 1.136 296 Y HN 0.057 nan 8.280 nan 0.000 0.523 297 P HA -0.263 nan 4.420 nan 0.000 0.216 297 P C 1.633 178.966 177.300 0.055 0.000 1.150 297 P CA 1.462 64.592 63.100 0.051 0.000 0.843 297 P CB 0.034 31.752 31.700 0.031 0.000 0.787 298 F N -1.078 118.840 119.950 -0.053 0.000 2.186 298 F HA -0.103 4.424 4.527 0.000 0.000 0.299 298 F C 2.228 177.932 175.800 -0.161 0.000 1.090 298 F CA 1.057 58.962 58.000 -0.157 0.000 1.307 298 F CB -0.744 38.081 39.000 -0.292 0.000 1.019 298 F HN 0.003 nan 8.300 nan 0.000 0.489 299 W N 1.164 122.280 121.300 -0.305 0.000 2.388 299 W HA -0.190 4.470 4.660 0.000 0.000 0.294 299 W C 1.885 178.279 176.519 -0.208 0.000 1.212 299 W CA 1.297 58.490 57.345 -0.254 0.000 1.271 299 W CB -0.383 29.081 29.460 0.007 0.000 1.126 299 W HN 0.132 nan 8.180 nan 0.000 0.535 300 Q N 0.243 119.834 119.800 -0.348 0.000 2.124 300 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 300 Q C 2.371 178.096 176.000 -0.459 0.000 0.977 300 Q CA 1.783 57.321 55.803 -0.442 0.000 0.850 300 Q CB -0.193 28.410 28.738 -0.227 0.000 0.901 300 Q HN 0.298 nan 8.270 nan 0.000 0.429 301 R N -0.073 120.146 120.500 -0.468 0.000 2.073 301 R HA -0.027 4.313 4.340 0.000 0.000 0.229 301 R C 2.249 178.162 176.300 -0.646 0.000 1.120 301 R CA 1.175 56.921 56.100 -0.591 0.000 0.967 301 R CB -0.279 29.624 30.300 -0.662 0.000 0.862 301 R HN 0.326 nan 8.270 nan 0.000 0.436 302 M N 0.305 119.549 119.600 -0.595 0.000 2.175 302 M HA -0.176 4.304 4.480 0.000 0.000 0.264 302 M C 2.351 178.523 176.300 -0.213 0.000 1.063 302 M CA 1.654 56.841 55.300 -0.189 0.000 1.119 302 M CB -0.260 32.310 32.600 -0.049 0.000 1.377 302 M HN 0.175 nan 8.290 nan 0.000 0.415 303 H N 0.166 118.716 119.070 -0.867 0.000 2.387 303 H HA -0.042 4.514 4.556 0.000 0.000 0.299 303 H C 1.601 176.705 175.328 -0.374 0.000 1.090 303 H CA 1.818 57.310 56.048 -0.927 0.000 1.332 303 H CB 0.102 29.048 29.762 -1.360 0.000 1.386 303 H HN 0.532 nan 8.280 nan 0.000 0.516 304 A N 0.298 122.907 122.820 -0.352 0.000 2.167 304 A HA -0.039 4.281 4.320 0.000 0.000 0.214 304 A C 0.326 177.548 177.584 -0.604 0.000 1.151 304 A CA 0.370 52.142 52.037 -0.441 0.000 0.735 304 A CB -0.090 18.604 19.000 -0.510 0.000 0.802 304 A HN 0.476 nan 8.150 nan 0.000 0.467 305 H N -0.643 118.351 119.070 -0.127 0.000 2.380 305 H HA 0.188 4.744 4.556 0.000 0.000 0.231 305 H C -2.184 173.376 175.328 0.386 0.000 1.415 305 H CA -1.310 54.767 56.048 0.049 0.000 1.433 305 H CB 0.827 30.497 29.762 -0.154 0.000 1.544 305 H HN 0.330 nan 8.280 nan 0.000 0.503 306 P HA 0.026 nan 4.420 nan 0.000 0.227 306 P C 0.730 178.252 177.300 0.370 0.000 1.161 306 P CA 0.450 63.780 63.100 0.383 0.000 0.788 306 P CB 0.769 32.599 31.700 0.218 0.000 0.822 307 A N -0.550 122.452 122.820 0.303 0.000 2.269 307 A HA 0.345 4.665 4.320 0.000 0.000 0.327 307 A C -0.676 176.645 177.584 -0.440 0.000 1.112 307 A CA -0.566 51.525 52.037 0.091 0.000 0.865 307 A CB -0.108 19.043 19.000 0.252 0.000 1.227 307 A HN -0.017 nan 8.150 nan 0.000 0.498 308 Y N 2.173 121.682 120.300 -1.318 0.000 2.889 308 Y HA 0.178 4.728 4.550 -0.000 0.000 0.367 308 Y C 0.154 175.796 175.900 -0.430 0.000 1.197 308 Y CA -1.056 56.231 58.100 -1.354 0.000 1.993 308 Y CB -1.114 36.357 38.460 -1.648 0.000 2.112 308 Y HN 0.756 nan 8.280 nan 0.000 0.413 309 D N -0.280 119.985 120.400 -0.225 0.000 2.507 309 D HA 0.281 4.921 4.640 0.000 0.000 0.280 309 D C 1.540 177.702 176.300 -0.230 0.000 1.219 309 D CA 0.021 53.937 54.000 -0.139 0.000 1.085 309 D CB 0.020 40.843 40.800 0.039 0.000 1.134 309 D HN 0.160 nan 8.370 nan 0.000 0.583 310 A N -0.999 121.731 122.820 -0.151 0.000 2.032 310 A HA -0.145 4.175 4.320 0.000 0.000 0.221 310 A C 1.902 179.344 177.584 -0.237 0.000 1.165 310 A CA 1.332 53.266 52.037 -0.173 0.000 0.645 310 A CB -1.228 17.713 19.000 -0.098 0.000 0.807 310 A HN 0.540 nan 8.150 nan 0.000 0.453 311 F N -1.378 118.260 119.950 -0.519 0.000 2.186 311 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 311 F C 1.774 177.198 175.800 -0.627 0.000 1.090 311 F CA 1.436 58.987 58.000 -0.748 0.000 1.307 311 F CB -0.259 37.876 39.000 -1.442 0.000 1.019 311 F HN 0.394 nan 8.300 nan 0.000 0.489 312 W N 0.114 121.210 121.300 -0.340 0.000 2.630 312 W HA 0.070 4.730 4.660 -0.000 0.000 0.271 312 W C 2.431 178.680 176.519 -0.451 0.000 1.244 312 W CA 0.307 57.451 57.345 -0.335 0.000 1.353 312 W CB -0.487 28.843 29.460 -0.215 0.000 1.080 312 W HN -0.079 nan 8.180 nan 0.000 0.594 313 Q N -0.046 119.469 119.800 -0.475 0.000 2.119 313 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 313 Q C 2.344 178.241 176.000 -0.173 0.000 0.972 313 Q CA 1.438 56.971 55.803 -0.450 0.000 0.847 313 Q CB -0.630 27.835 28.738 -0.455 0.000 0.903 313 Q HN 0.353 nan 8.270 nan 0.000 0.433 314 G N -0.160 108.529 108.800 -0.185 0.000 2.848 314 G HA2 -0.158 3.802 3.960 0.000 0.000 0.208 314 G HA3 -0.158 3.802 3.960 0.000 0.000 0.208 314 G C 0.928 175.780 174.900 -0.081 0.000 1.152 314 G CA 0.052 45.077 45.100 -0.125 0.000 0.789 314 G HN 0.253 nan 8.290 nan 0.000 0.531 315 Q N -0.625 119.145 119.800 -0.051 0.000 2.189 315 Q HA 0.317 4.657 4.340 0.000 0.000 0.223 315 Q C 0.896 177.009 176.000 0.189 0.000 0.828 315 Q CA -0.331 55.510 55.803 0.063 0.000 0.967 315 Q CB 1.117 29.874 28.738 0.031 0.000 1.139 315 Q HN 0.325 nan 8.270 nan 0.000 0.497 316 A N 1.515 124.436 122.820 0.169 0.000 2.655 316 A HA 0.132 4.452 4.320 0.000 0.000 0.297 316 A C 1.056 178.764 177.584 0.206 0.000 1.461 316 A CA -0.003 52.168 52.037 0.224 0.000 1.146 316 A CB -0.421 18.722 19.000 0.238 0.000 1.108 316 A HN 0.382 nan 8.150 nan 0.000 0.550 317 L N 1.035 122.402 121.223 0.240 0.000 2.187 317 L HA -0.197 4.143 4.340 0.000 0.000 0.213 317 L C 2.084 179.074 176.870 0.201 0.000 1.100 317 L CA 1.416 56.392 54.840 0.227 0.000 0.765 317 L CB -0.531 41.693 42.059 0.275 0.000 0.904 317 L HN 0.776 nan 8.230 nan 0.000 0.437 318 D N 0.246 120.769 120.400 0.205 0.000 2.144 318 D HA -0.202 4.438 4.640 0.000 0.000 0.200 318 D C 1.930 178.307 176.300 0.129 0.000 0.978 318 D CA 1.156 55.246 54.000 0.150 0.000 0.833 318 D CB -0.152 40.758 40.800 0.183 0.000 0.961 318 D HN 0.159 nan 8.370 nan 0.000 0.470 319 K N 0.159 120.650 120.400 0.152 0.000 2.116 319 K HA 0.169 4.489 4.320 0.000 0.000 0.203 319 K C 2.305 178.966 176.600 0.103 0.000 1.052 319 K CA 0.359 56.721 56.287 0.124 0.000 0.952 319 K CB -0.103 32.478 32.500 0.135 0.000 0.729 319 K HN 0.179 nan 8.250 nan 0.000 0.446 320 I N 0.117 120.754 120.570 0.112 0.000 2.202 320 I HA -0.226 3.944 4.170 0.000 0.000 0.242 320 I C 1.980 178.158 176.117 0.102 0.000 1.091 320 I CA 0.608 61.967 61.300 0.098 0.000 1.368 320 I CB -0.178 37.882 38.000 0.101 0.000 1.058 320 I HN 0.084 nan 8.210 nan 0.000 0.410 321 L N 1.278 122.576 121.223 0.125 0.000 2.083 321 L HA -0.142 4.198 4.340 0.000 0.000 0.209 321 L C 2.481 179.419 176.870 0.113 0.000 1.083 321 L CA 2.075 56.999 54.840 0.139 0.000 0.752 321 L CB -0.808 41.370 42.059 0.199 0.000 0.899 321 L HN 0.201 nan 8.230 nan 0.000 0.433 322 A N -1.543 121.330 122.820 0.089 0.000 2.015 322 A HA -0.216 4.104 4.320 0.000 0.000 0.219 322 A C 2.237 179.855 177.584 0.056 0.000 1.163 322 A CA 1.528 53.601 52.037 0.061 0.000 0.646 322 A CB -0.450 18.573 19.000 0.037 0.000 0.806 322 A HN 0.609 nan 8.150 nan 0.000 0.448 323 Q N -1.040 118.797 119.800 0.062 0.000 2.311 323 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 323 Q C 2.034 178.067 176.000 0.054 0.000 0.954 323 Q CA 0.570 56.405 55.803 0.054 0.000 0.885 323 Q CB 0.126 28.896 28.738 0.054 0.000 0.963 323 Q HN 0.454 nan 8.270 nan 0.000 0.471 324 R N 0.570 121.109 120.500 0.065 0.000 2.200 324 R HA 0.058 4.398 4.340 0.000 0.000 0.208 324 R C -0.096 176.241 176.300 0.062 0.000 1.033 324 R CA 0.364 56.503 56.100 0.064 0.000 1.000 324 R CB 0.092 30.437 30.300 0.076 0.000 0.906 324 R HN 0.109 nan 8.270 nan 0.000 0.462 325 K N 1.443 121.882 120.400 0.065 0.000 4.387 325 K HA -0.104 4.216 4.320 0.000 0.000 0.290 325 K C -2.338 174.301 176.600 0.065 0.000 0.936 325 K CA 0.113 56.436 56.287 0.061 0.000 0.890 325 K CB -1.031 31.496 32.500 0.046 0.000 1.617 325 K HN 0.269 nan 8.250 nan 0.000 0.437 326 P HA 0.055 nan 4.420 nan 0.000 0.274 326 P C 0.501 177.837 177.300 0.061 0.000 1.237 326 P CA -0.069 63.077 63.100 0.075 0.000 0.793 326 P CB 0.859 32.618 31.700 0.100 0.000 0.977 327 T N -3.106 111.471 114.554 0.038 0.000 3.132 327 T HA 0.222 4.572 4.350 0.000 0.000 0.274 327 T C 0.351 175.041 174.700 -0.017 0.000 1.011 327 T CA -0.269 61.844 62.100 0.022 0.000 0.899 327 T CB -0.386 68.492 68.868 0.017 0.000 1.089 327 T HN 0.089 nan 8.240 nan 0.000 0.543 328 V N 3.736 123.636 119.914 -0.024 0.000 2.406 328 V HA 0.361 4.481 4.120 0.000 0.000 0.272 328 V C -2.315 173.722 176.094 -0.096 0.000 1.043 328 V CA -2.231 60.010 62.300 -0.099 0.000 0.915 328 V CB 1.077 32.847 31.823 -0.087 0.000 0.988 328 V HN 0.217 nan 8.190 nan 0.000 0.466 329 P HA 0.100 nan 4.420 nan 0.000 0.261 329 P C -0.508 176.829 177.300 0.062 0.000 1.173 329 P CA 0.632 63.666 63.100 -0.110 0.000 0.760 329 P CB 0.270 31.609 31.700 -0.603 0.000 0.783 330 M N 2.913 122.647 119.600 0.224 0.000 2.535 330 M HA 0.453 4.933 4.480 0.000 0.000 0.314 330 M C -0.449 175.931 176.300 0.133 0.000 1.153 330 M CA -0.568 54.796 55.300 0.107 0.000 0.924 330 M CB 2.233 34.814 32.600 -0.031 0.000 1.710 330 M HN 0.131 nan 8.290 nan 0.000 0.451 331 L N 2.406 123.612 121.223 -0.028 0.000 2.442 331 L HA 0.427 4.767 4.340 0.000 0.000 0.261 331 L C -1.817 174.944 176.870 -0.182 0.000 1.000 331 L CA -0.270 54.522 54.840 -0.080 0.000 0.882 331 L CB 0.825 42.896 42.059 0.021 0.000 1.207 331 L HN 0.776 nan 8.230 nan 0.000 0.443 332 W N 3.752 125.056 121.300 0.007 0.000 2.272 332 W HA 0.384 5.044 4.660 0.000 0.000 0.318 332 W C 0.572 177.012 176.519 -0.132 0.000 1.255 332 W CA 0.015 57.352 57.345 -0.013 0.000 1.200 332 W CB 0.885 30.376 29.460 0.052 0.000 1.170 332 W HN 0.325 nan 8.180 nan 0.000 0.549 333 E N 3.240 123.513 120.200 0.122 0.000 2.331 333 E HA 0.302 4.652 4.350 0.000 0.000 0.275 333 E C -1.333 175.305 176.600 0.063 0.000 0.895 333 E CA -0.702 55.687 56.400 -0.018 0.000 0.753 333 E CB 2.234 31.839 29.700 -0.158 0.000 1.216 333 E HN 0.673 nan 8.360 nan 0.000 0.434 334 Q N 1.512 121.334 119.800 0.037 0.000 2.527 334 Q HA 0.629 4.969 4.340 0.000 0.000 0.280 334 Q C -0.906 175.125 176.000 0.051 0.000 0.977 334 Q CA -1.055 54.797 55.803 0.082 0.000 0.837 334 Q CB 0.916 29.703 28.738 0.081 0.000 1.454 334 Q HN 0.473 nan 8.270 nan 0.000 0.387 335 G N 1.034 109.899 108.800 0.108 0.000 2.476 335 G HA2 0.381 4.341 3.960 0.000 0.000 0.269 335 G HA3 0.381 4.341 3.960 0.000 0.000 0.269 335 G C 0.232 175.042 174.900 -0.149 0.000 1.195 335 G CA -0.846 44.275 45.100 0.036 0.000 0.843 335 G HN 0.654 nan 8.290 nan 0.000 0.545 336 L N 0.028 121.026 121.223 -0.376 0.000 2.291 336 L HA 0.054 4.394 4.340 0.000 0.000 0.214 336 L C 0.958 177.481 176.870 -0.579 0.000 1.120 336 L CA 0.625 55.113 54.840 -0.586 0.000 0.799 336 L CB 0.055 41.539 42.059 -0.958 0.000 0.925 336 L HN 0.530 nan 8.230 nan 0.000 0.446 337 W N -0.095 121.123 121.300 -0.137 0.000 1.710 337 W HA 0.212 4.872 4.660 -0.000 0.000 0.326 337 W C -0.094 176.355 176.519 -0.116 0.000 0.801 337 W CA -0.972 56.286 57.345 -0.144 0.000 2.715 337 W CB 0.068 29.432 29.460 -0.159 0.000 1.934 337 W HN -0.081 nan 8.180 nan 0.000 0.609 338 D N 2.460 122.918 120.400 0.097 0.000 2.348 338 D HA -0.044 4.596 4.640 0.000 0.000 0.259 338 D C 1.654 177.998 176.300 0.074 0.000 1.296 338 D CA 0.518 54.599 54.000 0.134 0.000 0.931 338 D CB 1.010 41.914 40.800 0.174 0.000 1.067 338 D HN 0.196 nan 8.370 nan 0.000 0.503 339 Q N 2.747 122.532 119.800 -0.024 0.000 2.482 339 Q HA -0.074 4.266 4.340 0.000 0.000 0.209 339 Q C 0.216 176.223 176.000 0.011 0.000 0.961 339 Q CA 1.000 56.717 55.803 -0.144 0.000 0.945 339 Q CB 0.278 28.698 28.738 -0.531 0.000 1.012 339 Q HN 0.579 nan 8.270 nan 0.000 0.515 340 E N 0.137 120.337 120.200 0.000 0.000 2.367 340 E HA 0.115 4.465 4.350 0.000 0.000 0.204 340 E C -0.213 176.333 176.600 -0.090 0.000 0.840 340 E CA 0.103 56.429 56.400 -0.124 0.000 1.051 340 E CB 0.712 30.072 29.700 -0.566 0.000 1.051 340 E HN 0.276 nan 8.360 nan 0.000 0.509 341 D N 0.778 121.205 120.400 0.046 0.000 2.772 341 D HA 0.116 4.756 4.640 0.000 0.000 0.326 341 D C 0.369 176.796 176.300 0.212 0.000 1.207 341 D CA -0.029 54.058 54.000 0.145 0.000 0.777 341 D CB 1.127 42.048 40.800 0.201 0.000 1.169 341 D HN -0.004 nan 8.370 nan 0.000 0.506 342 M N 0.132 119.860 119.600 0.213 0.000 2.254 342 M HA -0.008 4.472 4.480 0.000 0.000 0.265 342 M C 1.631 178.059 176.300 0.213 0.000 1.066 342 M CA 1.334 56.749 55.300 0.192 0.000 1.123 342 M CB 0.017 32.743 32.600 0.211 0.000 1.388 342 M HN 0.405 nan 8.290 nan 0.000 0.425 343 W N 0.369 121.683 121.300 0.024 0.000 2.441 343 W HA 0.017 4.677 4.660 -0.000 0.000 0.302 343 W C 1.726 178.345 176.519 0.167 0.000 1.191 343 W CA 1.653 59.032 57.345 0.057 0.000 1.327 343 W CB -1.010 28.339 29.460 -0.184 0.000 1.128 343 W HN 0.330 nan 8.180 nan 0.000 0.522 344 G N 1.558 110.578 108.800 0.367 0.000 3.289 344 G HA2 -0.459 3.501 3.960 0.000 0.000 0.242 344 G HA3 -0.459 3.501 3.960 0.000 0.000 0.242 344 G C 1.598 176.614 174.900 0.194 0.000 1.044 344 G CA 2.839 48.120 45.100 0.301 0.000 0.747 344 G HN 0.437 nan 8.290 nan 0.000 1.087 345 A N 0.101 123.042 122.820 0.203 0.000 1.873 345 A HA -0.068 4.252 4.320 0.000 0.000 0.218 345 A C 2.549 180.105 177.584 -0.045 0.000 1.193 345 A CA 2.252 54.386 52.037 0.162 0.000 0.629 345 A CB -0.591 18.572 19.000 0.271 0.000 0.826 345 A HN 0.815 nan 8.150 nan 0.000 0.447 346 I N -1.330 119.215 120.570 -0.042 0.000 2.163 346 I HA -0.320 3.850 4.170 0.000 0.000 0.243 346 I C 2.315 178.333 176.117 -0.164 0.000 1.085 346 I CA 2.305 63.549 61.300 -0.093 0.000 1.347 346 I CB -0.173 37.729 38.000 -0.163 0.000 1.044 346 I HN 0.513 nan 8.210 nan 0.000 0.408 347 H N 0.144 119.062 119.070 -0.254 0.000 2.395 347 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 347 H C 2.199 177.402 175.328 -0.208 0.000 1.070 347 H CA 1.350 57.219 56.048 -0.298 0.000 1.356 347 H CB -0.258 29.158 29.762 -0.577 0.000 1.401 347 H HN 0.461 nan 8.280 nan 0.000 0.524 348 A N 0.313 123.017 122.820 -0.193 0.000 1.898 348 A HA -0.189 4.131 4.320 0.000 0.000 0.216 348 A C 2.124 179.336 177.584 -0.621 0.000 1.181 348 A CA 1.438 53.208 52.037 -0.446 0.000 0.620 348 A CB -1.105 17.394 19.000 -0.835 0.000 0.819 348 A HN 0.690 nan 8.150 nan 0.000 0.442 349 W N 0.572 121.308 121.300 -0.939 0.000 2.381 349 W HA -0.187 4.473 4.660 0.000 0.000 0.301 349 W C 2.192 178.542 176.519 -0.281 0.000 1.205 349 W CA 2.010 58.936 57.345 -0.698 0.000 1.285 349 W CB -0.234 28.927 29.460 -0.499 0.000 1.133 349 W HN 0.394 nan 8.180 nan 0.000 0.521 350 Q N 0.897 120.546 119.800 -0.251 0.000 2.084 350 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 350 Q C 2.297 178.092 176.000 -0.341 0.000 0.978 350 Q CA 2.696 58.249 55.803 -0.417 0.000 0.844 350 Q CB -0.837 27.793 28.738 -0.181 0.000 0.898 350 Q HN 0.286 nan 8.270 nan 0.000 0.426 351 A N -0.039 122.657 122.820 -0.207 0.000 1.933 351 A HA -0.136 4.184 4.320 0.000 0.000 0.218 351 A C 2.053 179.557 177.584 -0.135 0.000 1.175 351 A CA 1.421 53.388 52.037 -0.116 0.000 0.628 351 A CB -0.710 18.270 19.000 -0.033 0.000 0.814 351 A HN 0.454 nan 8.150 nan 0.000 0.444 352 L N -0.985 120.129 121.223 -0.181 0.000 2.156 352 L HA -0.110 4.230 4.340 0.000 0.000 0.208 352 L C 2.563 179.323 176.870 -0.184 0.000 1.095 352 L CA 1.580 56.347 54.840 -0.122 0.000 0.770 352 L CB -0.270 41.765 42.059 -0.041 0.000 0.914 352 L HN 0.405 nan 8.230 nan 0.000 0.439 353 K N -0.076 120.104 120.400 -0.367 0.000 2.103 353 K HA -0.155 4.165 4.320 0.000 0.000 0.204 353 K C 1.463 177.925 176.600 -0.230 0.000 1.052 353 K CA 1.276 57.334 56.287 -0.381 0.000 0.945 353 K CB 0.134 32.205 32.500 -0.716 0.000 0.722 353 K HN 0.201 nan 8.250 nan 0.000 0.443 354 D N 0.206 120.481 120.400 -0.207 0.000 2.224 354 D HA -0.073 4.567 4.640 0.000 0.000 0.205 354 D C 1.240 177.496 176.300 -0.073 0.000 0.965 354 D CA 0.892 54.819 54.000 -0.123 0.000 0.852 354 D CB 0.120 40.860 40.800 -0.100 0.000 0.947 354 D HN 0.275 nan 8.370 nan 0.000 0.494 355 A N 0.313 123.093 122.820 -0.067 0.000 2.278 355 A HA 0.045 4.365 4.320 0.000 0.000 0.212 355 A C 0.236 177.807 177.584 -0.022 0.000 1.213 355 A CA 0.194 52.213 52.037 -0.029 0.000 0.840 355 A CB -0.063 18.930 19.000 -0.012 0.000 0.866 355 A HN 0.037 nan 8.150 nan 0.000 0.489 356 D N -1.016 119.361 120.400 -0.038 0.000 2.737 356 D HA -0.142 4.498 4.640 0.000 0.000 0.238 356 D C -0.119 176.181 176.300 0.001 0.000 1.157 356 D CA 0.836 54.824 54.000 -0.021 0.000 0.694 356 D CB -1.629 39.166 40.800 -0.008 0.000 1.021 356 D HN 0.361 nan 8.370 nan 0.000 0.420 357 V N 1.788 121.702 119.914 0.000 0.000 2.673 357 V HA 0.003 4.123 4.120 0.000 0.000 0.303 357 V C 0.912 177.035 176.094 0.048 0.000 1.046 357 V CA 0.382 62.701 62.300 0.033 0.000 1.126 357 V CB 0.840 32.693 31.823 0.051 0.000 0.934 357 V HN 0.170 nan 8.190 nan 0.000 0.487 358 K N 6.156 126.588 120.400 0.053 0.000 2.997 358 K HA 0.595 4.915 4.320 0.000 0.000 0.249 358 K C -0.268 176.373 176.600 0.069 0.000 1.284 358 K CA 0.292 56.614 56.287 0.058 0.000 1.245 358 K CB 0.458 32.986 32.500 0.047 0.000 1.670 358 K HN 0.787 nan 8.250 nan 0.000 0.385 359 A N 1.119 123.993 122.820 0.090 0.000 2.599 359 A HA 0.473 4.793 4.320 0.000 0.000 0.294 359 A C -2.954 174.724 177.584 0.156 0.000 1.055 359 A CA -1.249 50.850 52.037 0.102 0.000 0.683 359 A CB 0.960 20.005 19.000 0.075 0.000 1.278 359 A HN 0.039 nan 8.150 nan 0.000 0.412 360 P HA 0.193 nan 4.420 nan 0.000 0.260 360 P C -0.776 176.703 177.300 0.298 0.000 1.185 360 P CA 0.620 63.889 63.100 0.281 0.000 0.763 360 P CB 0.200 32.151 31.700 0.419 0.000 0.776 361 N N 2.148 121.035 118.700 0.312 0.000 2.682 361 N HA 0.228 4.968 4.740 0.000 0.000 0.252 361 N C -1.330 174.545 175.510 0.609 0.000 1.081 361 N CA -0.253 53.062 53.050 0.443 0.000 0.844 361 N CB 0.524 39.202 38.487 0.318 0.000 1.167 361 N HN 0.067 nan 8.380 nan 0.000 0.523 362 T N 2.272 117.079 114.554 0.421 0.000 2.823 362 T HA 0.446 4.796 4.350 0.000 0.000 0.279 362 T C -0.671 174.010 174.700 -0.032 0.000 0.998 362 T CA -0.442 61.774 62.100 0.193 0.000 0.994 362 T CB 1.206 70.040 68.868 -0.057 0.000 0.960 362 T HN 0.324 nan 8.240 nan 0.000 0.448 363 L N 4.554 125.463 121.223 -0.523 0.000 2.296 363 L HA 0.731 5.071 4.340 0.000 0.000 0.286 363 L C -1.145 175.408 176.870 -0.529 0.000 1.023 363 L CA -0.417 53.992 54.840 -0.718 0.000 0.812 363 L CB 1.077 42.184 42.059 -1.587 0.000 1.223 363 L HN 0.416 nan 8.230 nan 0.000 0.421 364 V N 6.698 126.390 119.914 -0.370 0.000 2.409 364 V HA 0.523 4.643 4.120 0.000 0.000 0.291 364 V C -0.102 175.787 176.094 -0.341 0.000 1.020 364 V CA -0.378 61.697 62.300 -0.375 0.000 0.848 364 V CB 1.556 33.126 31.823 -0.422 0.000 0.990 364 V HN 0.787 nan 8.190 nan 0.000 0.430 365 M N 4.338 123.717 119.600 -0.369 0.000 2.067 365 M HA 0.540 5.020 4.480 0.000 0.000 0.286 365 M C 0.326 176.249 176.300 -0.628 0.000 0.922 365 M CA -0.169 54.871 55.300 -0.433 0.000 0.937 365 M CB 1.925 34.259 32.600 -0.444 0.000 1.550 365 M HN 0.764 nan 8.290 nan 0.000 0.433 366 G N 2.435 110.502 108.800 -1.221 0.000 2.552 366 G HA2 0.700 4.660 3.960 0.000 0.000 0.318 366 G HA3 0.700 4.660 3.960 0.000 0.000 0.318 366 G C -2.714 171.134 174.900 -1.754 0.000 1.240 366 G CA -1.266 42.600 45.100 -2.057 0.000 1.002 366 G HN 0.404 nan 8.290 nan 0.000 0.493 367 P HA 0.202 nan 4.420 nan 0.000 0.214 367 P C -0.928 175.981 177.300 -0.651 0.000 1.826 367 P CA -0.176 62.217 63.100 -1.178 0.000 0.977 367 P CB -0.102 30.451 31.700 -1.911 0.000 1.930 368 W N 1.721 122.958 121.300 -0.104 0.000 2.850 368 W HA 0.464 5.124 4.660 0.000 0.000 0.349 368 W C 0.684 177.263 176.519 0.100 0.000 1.133 368 W CA -0.792 56.564 57.345 0.017 0.000 1.117 368 W CB 0.594 30.042 29.460 -0.020 0.000 1.442 368 W HN 0.015 nan 8.180 nan 0.000 0.575 369 R N -0.372 120.333 120.500 0.341 0.000 2.602 369 R HA 0.383 4.723 4.340 0.000 0.000 0.237 369 R C -0.208 176.233 176.300 0.235 0.000 1.219 369 R CA -0.854 55.375 56.100 0.216 0.000 1.121 369 R CB -0.248 30.122 30.300 0.117 0.000 1.408 369 R HN 0.360 nan 8.270 nan 0.000 0.559 370 H N 0.053 119.190 119.070 0.111 0.000 3.107 370 H HA 0.037 4.593 4.556 0.000 0.000 0.301 370 H C -0.327 175.108 175.328 0.178 0.000 0.981 370 H CA 1.505 57.638 56.048 0.141 0.000 1.443 370 H CB 0.035 29.875 29.762 0.129 0.000 1.479 370 H HN 0.705 nan 8.280 nan 0.000 0.564 371 S N 1.901 117.412 115.700 -0.316 0.000 3.261 371 S HA -0.227 4.243 4.470 0.000 0.000 0.287 371 S C 1.802 176.447 174.600 0.075 0.000 1.281 371 S CA 0.852 58.955 58.200 -0.162 0.000 1.053 371 S CB -1.675 61.446 63.200 -0.130 0.000 1.251 371 S HN 1.014 nan 8.310 nan 0.000 0.659 372 G N 0.320 109.183 108.800 0.104 0.000 2.535 372 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 372 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 372 G C 1.166 175.904 174.900 -0.270 0.000 1.122 372 G CA 0.883 46.054 45.100 0.118 0.000 0.769 372 G HN 0.654 nan 8.290 nan 0.000 0.549 373 V N 0.965 120.585 119.914 -0.491 0.000 2.759 373 V HA -0.064 4.056 4.120 0.000 0.000 0.256 373 V C 1.673 177.473 176.094 -0.490 0.000 1.080 373 V CA 1.555 63.305 62.300 -0.916 0.000 1.101 373 V CB -0.268 31.123 31.823 -0.721 0.000 0.698 373 V HN 0.335 nan 8.190 nan 0.000 0.477 374 N N -1.245 117.218 118.700 -0.395 0.000 2.322 374 N HA 0.125 4.865 4.740 0.000 0.000 0.194 374 N C -0.196 174.817 175.510 -0.828 0.000 1.126 374 N CA 0.283 53.006 53.050 -0.545 0.000 0.845 374 N CB 0.335 38.452 38.487 -0.617 0.000 0.976 374 N HN 0.588 nan 8.380 nan 0.000 0.475 375 Y N -0.442 119.791 120.300 -0.112 0.000 3.345 375 Y HA 0.317 4.867 4.550 -0.000 0.000 0.279 375 Y C 0.568 176.433 175.900 -0.057 0.000 1.980 375 Y CA -1.088 56.975 58.100 -0.060 0.000 0.912 375 Y CB 0.041 38.481 38.460 -0.034 0.000 1.460 375 Y HN -0.243 nan 8.280 nan 0.000 0.605 376 N N 0.405 119.213 118.700 0.180 0.000 2.426 376 N HA 0.253 4.993 4.740 0.000 0.000 0.275 376 N C -0.069 175.529 175.510 0.147 0.000 1.019 376 N CA 0.146 53.269 53.050 0.121 0.000 0.941 376 N CB 1.524 40.073 38.487 0.105 0.000 1.123 376 N HN 0.862 nan 8.380 nan 0.000 0.486 377 G N 1.402 110.312 108.800 0.183 0.000 3.707 377 G HA2 0.044 4.004 3.960 0.000 0.000 0.286 377 G HA3 0.044 4.004 3.960 0.000 0.000 0.286 377 G C 0.801 175.931 174.900 0.382 0.000 1.112 377 G CA -0.238 45.069 45.100 0.345 0.000 0.861 377 G HN 0.527 nan 8.290 nan 0.000 0.534 378 S N -0.028 115.839 115.700 0.277 0.000 2.414 378 S HA 0.058 4.528 4.470 0.000 0.000 0.227 378 S C 1.554 176.271 174.600 0.194 0.000 1.022 378 S CA 1.177 59.517 58.200 0.233 0.000 0.958 378 S CB 0.178 63.452 63.200 0.123 0.000 0.797 378 S HN 0.691 nan 8.310 nan 0.000 0.493 379 T N -1.026 113.625 114.554 0.162 0.000 2.804 379 T HA 0.746 5.096 4.350 0.000 0.000 0.290 379 T C -1.521 173.255 174.700 0.126 0.000 1.099 379 T CA -0.805 61.266 62.100 -0.049 0.000 1.011 379 T CB 1.828 70.639 68.868 -0.096 0.000 1.291 379 T HN -0.023 nan 8.240 nan 0.000 0.523 380 L N 0.620 121.813 121.223 -0.050 0.000 2.849 380 L HA 0.570 4.910 4.340 0.000 0.000 0.256 380 L C 0.483 177.255 176.870 -0.164 0.000 0.951 380 L CA 1.463 56.303 54.840 -0.001 0.000 1.003 380 L CB 0.750 42.904 42.059 0.159 0.000 1.408 380 L HN 1.601 nan 8.230 nan 0.000 0.463 381 G N 5.619 114.344 108.800 -0.124 0.000 2.583 381 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 381 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 381 G C -1.680 173.123 174.900 -0.161 0.000 1.203 381 G CA 0.242 45.261 45.100 -0.134 0.000 0.987 381 G HN 0.602 nan 8.290 nan 0.000 0.554 382 P HA 0.244 nan 4.420 nan 0.000 0.240 382 P C 0.981 178.091 177.300 -0.318 0.000 1.190 382 P CA 0.302 63.270 63.100 -0.219 0.000 0.781 382 P CB 0.041 31.614 31.700 -0.212 0.000 0.931 383 L N 0.361 121.340 121.223 -0.408 0.000 2.452 383 L HA 0.196 4.536 4.340 0.000 0.000 0.267 383 L C 0.629 177.073 176.870 -0.710 0.000 1.188 383 L CA 0.188 54.694 54.840 -0.556 0.000 0.821 383 L CB 0.100 41.785 42.059 -0.624 0.000 1.102 383 L HN -0.123 nan 8.230 nan 0.000 0.470 384 E N 1.239 121.006 120.200 -0.722 0.000 2.224 384 E HA 0.502 4.852 4.350 0.000 0.000 0.265 384 E C -1.403 174.839 176.600 -0.596 0.000 0.878 384 E CA -0.487 55.556 56.400 -0.595 0.000 0.759 384 E CB 1.707 31.245 29.700 -0.270 0.000 1.164 384 E HN 0.187 nan 8.360 nan 0.000 0.414 385 F N 0.546 120.492 119.950 -0.008 0.000 2.572 385 F HA 0.325 4.852 4.527 -0.000 0.000 0.342 385 F C 0.903 176.735 175.800 0.055 0.000 1.064 385 F CA -1.077 56.930 58.000 0.012 0.000 1.008 385 F CB 0.758 39.663 39.000 -0.158 0.000 1.303 385 F HN 0.215 nan 8.300 nan 0.000 0.492 386 E N 1.897 122.300 120.200 0.338 0.000 1.775 386 E HA 0.357 4.707 4.350 0.000 0.000 0.266 386 E C 0.592 177.328 176.600 0.226 0.000 1.191 386 E CA 0.276 56.817 56.400 0.235 0.000 1.048 386 E CB -0.397 29.434 29.700 0.219 0.000 1.081 386 E HN 0.796 nan 8.360 nan 0.000 0.434 387 G N 2.949 111.861 108.800 0.186 0.000 2.760 387 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 387 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 387 G C -0.378 174.654 174.900 0.220 0.000 1.359 387 G CA -0.585 44.625 45.100 0.183 0.000 0.861 387 G HN 0.479 nan 8.290 nan 0.000 0.541 388 D N 0.984 121.515 120.400 0.218 0.000 2.385 388 D HA 0.298 4.938 4.640 0.000 0.000 0.260 388 D C 2.188 178.688 176.300 0.334 0.000 1.326 388 D CA 0.851 54.998 54.000 0.245 0.000 1.023 388 D CB -0.003 40.921 40.800 0.206 0.000 1.083 388 D HN 0.718 nan 8.370 nan 0.000 0.517 389 T N 0.786 115.564 114.554 0.375 0.000 2.833 389 T HA -0.137 4.213 4.350 0.000 0.000 0.269 389 T C 1.853 177.003 174.700 0.751 0.000 1.054 389 T CA 0.943 63.381 62.100 0.564 0.000 1.135 389 T CB -0.046 68.953 68.868 0.217 0.000 0.869 389 T HN 0.263 nan 8.240 nan 0.000 0.466 390 A N 1.530 124.612 122.820 0.436 0.000 1.873 390 A HA -0.092 4.228 4.320 0.000 0.000 0.215 390 A C 2.239 179.899 177.584 0.128 0.000 1.186 390 A CA 1.937 53.948 52.037 -0.043 0.000 0.616 390 A CB -1.233 17.518 19.000 -0.415 0.000 0.823 390 A HN 0.713 nan 8.150 nan 0.000 0.442 391 H N -0.377 118.738 119.070 0.076 0.000 2.387 391 H HA -0.073 4.483 4.556 0.000 0.000 0.299 391 H C 2.091 177.455 175.328 0.059 0.000 1.090 391 H CA 2.088 58.157 56.048 0.035 0.000 1.332 391 H CB -0.193 29.588 29.762 0.031 0.000 1.386 391 H HN 0.582 nan 8.280 nan 0.000 0.516 392 Q N -1.097 118.770 119.800 0.112 0.000 2.050 392 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 392 Q C 1.933 177.894 176.000 -0.065 0.000 0.980 392 Q CA 1.839 57.677 55.803 0.058 0.000 0.840 392 Q CB -0.312 28.633 28.738 0.344 0.000 0.898 392 Q HN 0.650 nan 8.270 nan 0.000 0.424 393 Y N 0.915 121.169 120.300 -0.077 0.000 2.200 393 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 393 Y C 1.966 177.784 175.900 -0.137 0.000 1.137 393 Y CA 1.400 59.379 58.100 -0.203 0.000 1.163 393 Y CB -0.017 38.417 38.460 -0.043 0.000 0.988 393 Y HN -0.108 nan 8.280 nan 0.000 0.518 394 R N -0.040 120.242 120.500 -0.364 0.000 2.096 394 R HA -0.150 4.190 4.340 0.000 0.000 0.235 394 R C 2.531 178.533 176.300 -0.497 0.000 1.127 394 R CA 1.640 57.487 56.100 -0.421 0.000 0.968 394 R CB -0.302 29.881 30.300 -0.197 0.000 0.861 394 R HN 0.348 nan 8.270 nan 0.000 0.440 395 R N 0.442 120.650 120.500 -0.486 0.000 2.080 395 R HA -0.069 4.271 4.340 0.000 0.000 0.222 395 R C 0.901 177.012 176.300 -0.315 0.000 1.107 395 R CA 1.323 57.155 56.100 -0.445 0.000 0.980 395 R CB 0.239 30.217 30.300 -0.537 0.000 0.879 395 R HN 0.156 nan 8.270 nan 0.000 0.439 396 D N -0.518 119.717 120.400 -0.276 0.000 2.240 396 D HA -0.023 4.617 4.640 0.000 0.000 0.206 396 D C 1.702 177.907 176.300 -0.158 0.000 0.963 396 D CA 0.724 54.612 54.000 -0.186 0.000 0.863 396 D CB 0.515 41.229 40.800 -0.143 0.000 0.973 396 D HN 0.099 nan 8.370 nan 0.000 0.501 397 V N 0.448 120.217 119.914 -0.241 0.000 2.870 397 V HA -0.021 4.099 4.120 0.000 0.000 0.232 397 V C 1.899 177.922 176.094 -0.118 0.000 1.161 397 V CA -0.036 62.163 62.300 -0.168 0.000 1.204 397 V CB -0.245 31.487 31.823 -0.152 0.000 1.003 397 V HN -0.043 nan 8.190 nan 0.000 0.499 398 F N 2.399 121.953 119.950 -0.660 0.000 2.027 398 F HA -0.251 4.276 4.527 0.000 0.000 0.297 398 F C 2.657 178.305 175.800 -0.252 0.000 1.129 398 F CA 2.685 60.369 58.000 -0.527 0.000 1.195 398 F CB -0.725 37.736 39.000 -0.899 0.000 0.960 398 F HN 0.103 nan 8.300 nan 0.000 0.485 399 R N 0.667 120.922 120.500 -0.408 0.000 2.097 399 R HA -0.155 4.185 4.340 0.000 0.000 0.236 399 R C -0.809 175.431 176.300 -0.101 0.000 1.135 399 R CA 2.339 58.127 56.100 -0.520 0.000 0.934 399 R CB -1.864 28.002 30.300 -0.723 0.000 0.846 399 R HN 0.209 nan 8.270 nan 0.000 0.431 400 P HA -0.098 nan 4.420 nan 0.000 0.218 400 P C 0.888 178.286 177.300 0.163 0.000 1.149 400 P CA 0.970 64.092 63.100 0.037 0.000 0.817 400 P CB -0.186 31.518 31.700 0.007 0.000 0.785 401 F N -0.845 119.183 119.950 0.130 0.000 2.146 401 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 401 F C 1.922 177.967 175.800 0.409 0.000 1.096 401 F CA 1.317 59.469 58.000 0.254 0.000 1.275 401 F CB -0.830 38.376 39.000 0.343 0.000 1.008 401 F HN -0.221 nan 8.300 nan 0.000 0.480 402 F N 0.897 120.957 119.950 0.183 0.000 2.206 402 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 402 F C 2.251 178.130 175.800 0.132 0.000 1.090 402 F CA 1.414 59.509 58.000 0.158 0.000 1.323 402 F CB -0.965 38.210 39.000 0.292 0.000 1.028 402 F HN -0.061 nan 8.300 nan 0.000 0.492 403 D N -0.163 120.399 120.400 0.270 0.000 2.178 403 D HA -0.178 4.462 4.640 0.000 0.000 0.201 403 D C 2.211 178.481 176.300 -0.050 0.000 0.980 403 D CA 0.970 55.052 54.000 0.137 0.000 0.842 403 D CB -0.291 40.560 40.800 0.086 0.000 0.948 403 D HN 0.333 nan 8.370 nan 0.000 0.472 404 E N -0.921 119.169 120.200 -0.183 0.000 2.160 404 E HA -0.193 4.157 4.350 0.000 0.000 0.195 404 E C 1.021 177.256 176.600 -0.609 0.000 0.991 404 E CA 0.960 57.084 56.400 -0.462 0.000 0.810 404 E CB 0.083 29.356 29.700 -0.711 0.000 0.742 404 E HN 0.428 nan 8.360 nan 0.000 0.466 405 Y N -1.179 118.999 120.300 -0.203 0.000 2.462 405 Y HA 0.180 4.730 4.550 0.000 0.000 0.253 405 Y C 1.739 177.528 175.900 -0.185 0.000 1.095 405 Y CA 0.029 57.998 58.100 -0.219 0.000 1.283 405 Y CB 0.438 38.705 38.460 -0.323 0.000 1.138 405 Y HN -0.035 nan 8.280 nan 0.000 0.522 406 L N -0.595 120.606 121.223 -0.037 0.000 2.408 406 L HA 0.154 4.494 4.340 0.000 0.000 0.215 406 L C 0.206 177.006 176.870 -0.116 0.000 1.081 406 L CA 0.599 55.394 54.840 -0.075 0.000 0.840 406 L CB 0.204 42.242 42.059 -0.036 0.000 1.002 406 L HN -0.162 nan 8.230 nan 0.000 0.468 407 K N 1.088 121.431 120.400 -0.096 0.000 2.473 407 K HA 0.314 4.634 4.320 0.000 0.000 0.246 407 K C -2.458 174.086 176.600 -0.093 0.000 1.011 407 K CA -1.870 54.353 56.287 -0.106 0.000 0.984 407 K CB 1.443 33.892 32.500 -0.086 0.000 1.250 407 K HN -0.220 nan 8.250 nan 0.000 0.454 408 P HA 0.001 nan 4.420 nan 0.000 0.263 408 P C 0.632 177.889 177.300 -0.071 0.000 1.195 408 P CA 0.688 63.741 63.100 -0.079 0.000 0.762 408 P CB 0.870 32.530 31.700 -0.068 0.000 0.799 409 G N 1.553 110.310 108.800 -0.072 0.000 2.195 409 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 409 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 409 G C 0.480 175.342 174.900 -0.062 0.000 0.990 409 G CA -0.208 44.857 45.100 -0.059 0.000 0.639 409 G HN 0.555 nan 8.290 nan 0.000 0.514 410 S N 0.546 116.200 115.700 -0.078 0.000 2.600 410 S HA 0.655 5.125 4.470 0.000 0.000 0.265 410 S C 0.961 175.509 174.600 -0.087 0.000 1.325 410 S CA 0.235 58.390 58.200 -0.075 0.000 1.002 410 S CB 1.226 64.379 63.200 -0.078 0.000 0.921 410 S HN 1.583 nan 8.310 nan 0.000 0.554 411 A N 1.890 124.668 122.820 -0.071 0.000 2.462 411 A HA 0.374 4.694 4.320 0.000 0.000 0.243 411 A C 0.452 177.971 177.584 -0.110 0.000 1.076 411 A CA -0.129 51.867 52.037 -0.069 0.000 0.773 411 A CB 0.045 19.018 19.000 -0.045 0.000 1.010 411 A HN 0.598 nan 8.150 nan 0.000 0.493 412 S N 0.128 115.757 115.700 -0.119 0.000 2.513 412 S HA 0.463 4.933 4.470 0.000 0.000 0.276 412 S C 0.060 174.516 174.600 -0.240 0.000 1.254 412 S CA -0.326 57.746 58.200 -0.214 0.000 1.053 412 S CB 0.570 63.653 63.200 -0.196 0.000 0.958 412 S HN 1.188 nan 8.310 nan 0.000 0.491 413 V N 2.758 122.519 119.914 -0.256 0.000 2.581 413 V HA 0.597 4.717 4.120 0.000 0.000 0.303 413 V C -0.655 175.287 176.094 -0.254 0.000 1.041 413 V CA -0.690 61.527 62.300 -0.138 0.000 0.907 413 V CB 1.454 33.310 31.823 0.055 0.000 0.994 413 V HN 0.866 nan 8.190 nan 0.000 0.442 414 H N 5.016 124.163 119.070 0.127 0.000 2.632 414 H HA 0.467 5.023 4.556 0.000 0.000 0.258 414 H C -0.437 174.976 175.328 0.141 0.000 1.278 414 H CA -0.343 55.789 56.048 0.139 0.000 1.352 414 H CB 1.254 31.077 29.762 0.101 0.000 1.418 414 H HN 0.594 nan 8.280 nan 0.000 0.513 415 L N 4.441 125.792 121.223 0.213 0.000 2.426 415 L HA 0.165 4.505 4.340 0.000 0.000 0.271 415 L C -1.329 175.642 176.870 0.168 0.000 1.169 415 L CA -1.478 53.451 54.840 0.148 0.000 0.836 415 L CB 0.377 42.436 42.059 0.000 0.000 1.112 415 L HN 0.332 nan 8.230 nan 0.000 0.465 416 P HA 0.134 nan 4.420 nan 0.000 0.297 416 P C -0.108 177.297 177.300 0.176 0.000 1.303 416 P CA -0.423 62.782 63.100 0.175 0.000 0.753 416 P CB 0.860 32.670 31.700 0.183 0.000 1.281 417 D N -0.952 119.595 120.400 0.244 0.000 2.097 417 D HA 0.052 4.692 4.640 0.000 0.000 0.195 417 D C 0.521 176.954 176.300 0.222 0.000 0.989 417 D CA 1.521 55.750 54.000 0.382 0.000 0.827 417 D CB -0.270 40.828 40.800 0.496 0.000 0.966 417 D HN 0.521 nan 8.370 nan 0.000 0.456 418 A N -0.799 122.034 122.820 0.021 0.000 2.549 418 A HA 0.650 4.970 4.320 0.000 0.000 0.297 418 A C -1.352 176.012 177.584 -0.367 0.000 1.061 418 A CA -0.588 51.252 52.037 -0.328 0.000 0.690 418 A CB 1.288 19.892 19.000 -0.660 0.000 1.287 418 A HN 0.041 nan 8.150 nan 0.000 0.402 419 I N 2.348 122.631 120.570 -0.477 0.000 2.437 419 I HA 0.393 4.563 4.170 0.000 0.000 0.279 419 I C -1.146 174.764 176.117 -0.345 0.000 1.028 419 I CA -0.015 60.958 61.300 -0.545 0.000 1.142 419 I CB 1.043 38.624 38.000 -0.699 0.000 1.266 419 I HN 0.466 nan 8.210 nan 0.000 0.461 420 I N 5.635 126.022 120.570 -0.305 0.000 2.509 420 I HA 0.311 4.481 4.170 0.000 0.000 0.293 420 I C -0.543 175.450 176.117 -0.207 0.000 1.020 420 I CA -0.911 60.228 61.300 -0.268 0.000 1.088 420 I CB 1.657 39.390 38.000 -0.445 0.000 1.267 420 I HN 0.346 nan 8.210 nan 0.000 0.430 421 Y N 5.706 125.651 120.300 -0.593 0.000 2.411 421 Y HA 0.168 4.718 4.550 0.000 0.000 0.333 421 Y C 0.448 175.999 175.900 -0.582 0.000 1.186 421 Y CA 0.095 57.632 58.100 -0.939 0.000 1.381 421 Y CB 0.643 38.182 38.460 -1.535 0.000 1.273 421 Y HN 0.540 nan 8.280 nan 0.000 0.546 422 N N 3.560 121.713 118.700 -0.912 0.000 2.420 422 N HA 0.012 4.752 4.740 0.000 0.000 0.249 422 N C 0.448 175.688 175.510 -0.449 0.000 1.033 422 N CA 0.352 53.080 53.050 -0.537 0.000 0.944 422 N CB 1.164 39.393 38.487 -0.430 0.000 1.113 422 N HN 0.902 nan 8.380 nan 0.000 0.502 423 T N -0.060 114.412 114.554 -0.137 0.000 3.163 423 T HA 0.047 4.397 4.350 0.000 0.000 0.260 423 T C 1.354 176.101 174.700 0.078 0.000 1.156 423 T CA 0.709 62.895 62.100 0.143 0.000 1.072 423 T CB 0.162 69.180 68.868 0.250 0.000 0.937 423 T HN 0.459 nan 8.240 nan 0.000 0.528 424 G N 0.605 109.251 108.800 -0.257 0.000 2.828 424 G HA2 0.097 4.057 3.960 0.000 0.000 0.201 424 G HA3 0.097 4.057 3.960 0.000 0.000 0.201 424 G C 1.166 175.904 174.900 -0.270 0.000 1.102 424 G CA -0.003 44.825 45.100 -0.453 0.000 0.815 424 G HN 0.360 nan 8.290 nan 0.000 0.590 425 D N 0.540 120.779 120.400 -0.269 0.000 2.323 425 D HA 0.054 4.694 4.640 0.000 0.000 0.209 425 D C 0.488 176.658 176.300 -0.217 0.000 0.973 425 D CA 0.412 54.281 54.000 -0.218 0.000 0.874 425 D CB 0.185 40.855 40.800 -0.218 0.000 0.930 425 D HN 0.081 nan 8.370 nan 0.000 0.521 426 Q N -0.347 119.278 119.800 -0.292 0.000 2.464 426 Q HA -0.213 4.127 4.340 0.000 0.000 0.304 426 Q C -0.452 175.306 176.000 -0.404 0.000 1.401 426 Q CA 0.841 56.492 55.803 -0.253 0.000 0.806 426 Q CB -2.102 26.651 28.738 0.024 0.000 1.134 426 Q HN 0.586 nan 8.270 nan 0.000 0.411 427 K N -2.708 117.186 120.400 -0.843 0.000 2.607 427 K HA 0.597 4.917 4.320 0.000 0.000 0.287 427 K C -1.318 174.847 176.600 -0.724 0.000 0.996 427 K CA -1.015 54.936 56.287 -0.560 0.000 0.876 427 K CB 0.705 33.072 32.500 -0.223 0.000 1.496 427 K HN -0.019 nan 8.250 nan 0.000 0.415 428 W N 1.842 123.001 121.300 -0.235 0.000 2.311 428 W HA 0.265 4.925 4.660 -0.000 0.000 0.310 428 W C -0.478 175.947 176.519 -0.158 0.000 1.274 428 W CA 0.181 57.434 57.345 -0.153 0.000 1.215 428 W CB 0.974 30.475 29.460 0.068 0.000 1.227 428 W HN 0.366 nan 8.180 nan 0.000 0.523 429 D N 2.510 122.867 120.400 -0.071 0.000 2.193 429 D HA 0.153 4.793 4.640 0.000 0.000 0.244 429 D C -1.175 174.865 176.300 -0.434 0.000 1.064 429 D CA -0.532 53.266 54.000 -0.336 0.000 0.845 429 D CB 1.259 41.641 40.800 -0.696 0.000 1.148 429 D HN 0.194 nan 8.370 nan 0.000 0.464 430 Y N 1.943 121.971 120.300 -0.454 0.000 2.593 430 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 430 Y C -0.471 175.257 175.900 -0.286 0.000 0.986 430 Y CA -0.729 57.196 58.100 -0.292 0.000 1.262 430 Y CB 0.358 38.736 38.460 -0.137 0.000 1.098 430 Y HN 0.216 nan 8.280 nan 0.000 0.506 431 Y N 2.907 123.230 120.300 0.038 0.000 2.404 431 Y HA 0.292 4.842 4.550 0.000 0.000 0.344 431 Y C 1.603 177.591 175.900 0.145 0.000 0.970 431 Y CA -0.877 57.285 58.100 0.103 0.000 1.180 431 Y CB 0.740 39.273 38.460 0.122 0.000 1.138 431 Y HN 0.520 nan 8.280 nan 0.000 0.510 432 R N 1.012 121.691 120.500 0.298 0.000 2.096 432 R HA -0.070 4.270 4.340 0.000 0.000 0.235 432 R C -0.040 176.412 176.300 0.253 0.000 1.127 432 R CA 0.938 57.178 56.100 0.233 0.000 0.968 432 R CB 0.190 30.596 30.300 0.176 0.000 0.861 432 R HN 0.497 nan 8.270 nan 0.000 0.440 433 S N -0.682 115.187 115.700 0.282 0.000 2.707 433 S HA 0.388 4.858 4.470 0.000 0.000 0.303 433 S C -2.092 172.703 174.600 0.325 0.000 1.132 433 S CA -0.683 57.669 58.200 0.253 0.000 1.046 433 S CB 0.778 64.069 63.200 0.151 0.000 1.004 433 S HN 0.302 nan 8.310 nan 0.000 0.483 434 W N 6.352 127.740 121.300 0.148 0.000 3.129 434 W HA 0.579 5.240 4.660 0.000 0.000 0.333 434 W C -2.920 173.712 176.519 0.188 0.000 1.141 434 W CA -1.548 55.848 57.345 0.085 0.000 1.224 434 W CB 1.467 30.963 29.460 0.061 0.000 1.393 434 W HN 0.449 nan 8.180 nan 0.000 0.499 435 P HA 0.231 nan 4.420 nan 0.000 0.278 435 P C 0.325 177.331 177.300 -0.490 0.000 1.258 435 P CA -0.238 62.139 63.100 -1.205 0.000 0.811 435 P CB 1.642 32.508 31.700 -1.389 0.000 1.063 436 S N -0.388 115.069 115.700 -0.406 0.000 2.501 436 S HA 0.138 4.608 4.470 0.000 0.000 0.220 436 S C 0.587 175.076 174.600 -0.186 0.000 0.997 436 S CA 0.182 58.264 58.200 -0.198 0.000 0.919 436 S CB -0.722 62.405 63.200 -0.122 0.000 0.778 436 S HN 0.377 nan 8.310 nan 0.000 0.523 437 V N -0.431 119.333 119.914 -0.250 0.000 2.760 437 V HA 0.891 5.011 4.120 0.000 0.000 0.309 437 V C -0.329 175.635 176.094 -0.217 0.000 1.077 437 V CA -0.840 61.348 62.300 -0.187 0.000 0.910 437 V CB 0.350 32.088 31.823 -0.141 0.000 1.008 437 V HN 0.867 nan 8.190 nan 0.000 0.424 438 C N 1.847 121.053 119.300 -0.156 0.000 3.211 438 C HA 0.538 4.998 4.460 0.000 0.000 0.350 438 C C 1.141 176.083 174.990 -0.080 0.000 1.413 438 C CA 0.021 58.956 59.018 -0.139 0.000 1.203 438 C CB 1.170 28.803 27.740 -0.179 0.000 1.506 438 C HN 0.995 nan 8.230 nan 0.000 0.448 439 E N 1.486 121.656 120.200 -0.051 0.000 2.048 439 E HA -0.084 4.266 4.350 0.000 0.000 0.202 439 E C 0.825 177.415 176.600 -0.018 0.000 1.021 439 E CA 2.383 58.777 56.400 -0.010 0.000 0.825 439 E CB -0.180 29.541 29.700 0.034 0.000 0.756 439 E HN 0.950 nan 8.360 nan 0.000 0.454 440 S N -0.966 114.718 115.700 -0.027 0.000 2.541 440 S HA 0.426 4.896 4.470 0.000 0.000 0.271 440 S C -0.623 173.954 174.600 -0.039 0.000 1.133 440 S CA -0.781 57.404 58.200 -0.026 0.000 0.876 440 S CB 1.772 64.964 63.200 -0.013 0.000 1.105 440 S HN 0.299 nan 8.310 nan 0.000 0.470 441 N N -0.977 117.701 118.700 -0.036 0.000 2.746 441 N HA -0.124 4.616 4.740 0.000 0.000 0.250 441 N C -0.867 174.609 175.510 -0.056 0.000 1.055 441 N CA 0.834 53.860 53.050 -0.041 0.000 0.699 441 N CB -1.816 36.648 38.487 -0.038 0.000 0.919 441 N HN 0.769 nan 8.380 nan 0.000 0.548 442 C N -1.576 117.689 119.300 -0.058 0.000 3.236 442 C HA 0.482 4.942 4.460 0.000 0.000 0.312 442 C C 2.090 177.046 174.990 -0.056 0.000 1.374 442 C CA -0.384 58.590 59.018 -0.072 0.000 1.455 442 C CB 1.458 29.136 27.740 -0.104 0.000 1.834 442 C HN 0.572 nan 8.230 nan 0.000 0.460 443 T N 0.606 115.126 114.554 -0.056 0.000 2.867 443 T HA 0.155 4.505 4.350 0.000 0.000 0.268 443 T C 0.689 175.364 174.700 -0.042 0.000 1.057 443 T CA 1.540 63.617 62.100 -0.040 0.000 1.136 443 T CB -0.146 68.703 68.868 -0.032 0.000 0.874 443 T HN 0.955 nan 8.240 nan 0.000 0.466 444 G N -0.732 108.033 108.800 -0.057 0.000 2.680 444 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 444 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 444 G C -0.439 174.425 174.900 -0.060 0.000 1.355 444 G CA -0.405 44.664 45.100 -0.053 0.000 0.903 444 G HN 0.325 nan 8.290 nan 0.000 0.474 445 G N -1.319 107.452 108.800 -0.048 0.000 2.531 445 G HA2 0.571 4.531 3.960 0.000 0.000 0.313 445 G HA3 0.571 4.531 3.960 0.000 0.000 0.313 445 G C -0.273 174.598 174.900 -0.050 0.000 1.238 445 G CA -0.855 44.218 45.100 -0.045 0.000 0.994 445 G HN 0.614 nan 8.290 nan 0.000 0.493 446 L N -0.283 120.914 121.223 -0.042 0.000 2.399 446 L HA 0.376 4.716 4.340 0.000 0.000 0.266 446 L C 0.343 177.197 176.870 -0.027 0.000 1.114 446 L CA -0.441 54.373 54.840 -0.042 0.000 0.804 446 L CB 1.489 43.521 42.059 -0.045 0.000 1.146 446 L HN 0.322 nan 8.230 nan 0.000 0.451 447 T N 2.233 116.777 114.554 -0.016 0.000 2.749 447 T HA 0.367 4.717 4.350 0.000 0.000 0.287 447 T C -2.516 172.198 174.700 0.023 0.000 0.970 447 T CA -1.357 60.751 62.100 0.013 0.000 0.980 447 T CB 1.281 70.147 68.868 -0.004 0.000 0.924 447 T HN 0.278 nan 8.240 nan 0.000 0.456 448 P HA 0.302 nan 4.420 nan 0.000 0.281 448 P C -0.821 176.265 177.300 -0.356 0.000 1.252 448 P CA -0.774 62.132 63.100 -0.323 0.000 0.778 448 P CB 0.544 31.844 31.700 -0.667 0.000 0.895 449 L N 5.831 126.830 121.223 -0.373 0.000 2.321 449 L HA 0.369 4.709 4.340 0.000 0.000 0.272 449 L C -1.008 175.627 176.870 -0.391 0.000 1.050 449 L CA -0.921 53.637 54.840 -0.469 0.000 0.893 449 L CB -0.893 40.876 42.059 -0.483 0.000 1.272 449 L HN 0.193 nan 8.230 nan 0.000 0.435 450 Y N 3.772 123.980 120.300 -0.154 0.000 2.497 450 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 450 Y C 0.353 176.141 175.900 -0.186 0.000 1.199 450 Y CA -0.071 57.962 58.100 -0.110 0.000 1.425 450 Y CB 0.340 38.784 38.460 -0.026 0.000 1.291 450 Y HN 0.377 nan 8.280 nan 0.000 0.562 451 L N 2.883 124.071 121.223 -0.058 0.000 2.397 451 L HA 0.525 4.865 4.340 0.000 0.000 0.271 451 L C 0.357 177.095 176.870 -0.220 0.000 1.148 451 L CA 0.310 54.968 54.840 -0.304 0.000 0.825 451 L CB 0.530 42.243 42.059 -0.577 0.000 1.117 451 L HN 0.864 nan 8.230 nan 0.000 0.456 452 A N 2.285 124.945 122.820 -0.266 0.000 2.475 452 A HA 0.491 4.811 4.320 0.000 0.000 0.281 452 A C -0.798 176.464 177.584 -0.536 0.000 1.263 452 A CA -0.691 51.144 52.037 -0.336 0.000 0.776 452 A CB 0.637 19.559 19.000 -0.130 0.000 1.347 452 A HN 0.589 nan 8.150 nan 0.000 0.443 453 D N -0.531 119.689 120.400 -0.301 0.000 2.362 453 D HA 0.388 5.028 4.640 0.000 0.000 0.242 453 D C 1.115 177.347 176.300 -0.113 0.000 1.132 453 D CA 1.815 55.721 54.000 -0.156 0.000 0.907 453 D CB 0.776 41.572 40.800 -0.005 0.000 1.195 453 D HN 1.363 nan 8.370 nan 0.000 0.429 454 G N 2.761 111.508 108.800 -0.088 0.000 2.221 454 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 454 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 454 G C 0.388 175.308 174.900 0.032 0.000 1.041 454 G CA 0.579 45.675 45.100 -0.008 0.000 0.807 454 G HN 0.853 nan 8.290 nan 0.000 0.502 455 H N -2.398 116.589 119.070 -0.139 0.000 2.692 455 H HA -0.155 4.401 4.556 0.000 0.000 0.316 455 H C 1.275 176.563 175.328 -0.066 0.000 1.176 455 H CA 1.715 57.607 56.048 -0.260 0.000 1.142 455 H CB -1.394 28.157 29.762 -0.351 0.000 1.475 455 H HN 1.414 nan 8.280 nan 0.000 0.423 456 G N -0.162 108.690 108.800 0.087 0.000 2.597 456 G HA2 0.655 4.615 3.960 0.000 0.000 0.317 456 G HA3 0.655 4.615 3.960 0.000 0.000 0.317 456 G C -0.360 174.576 174.900 0.061 0.000 1.230 456 G CA -0.854 44.284 45.100 0.063 0.000 0.996 456 G HN 0.139 nan 8.290 nan 0.000 0.490 457 L N 0.910 122.121 121.223 -0.020 0.000 2.441 457 L HA 0.548 4.888 4.340 0.000 0.000 0.270 457 L C -0.189 176.584 176.870 -0.162 0.000 0.973 457 L CA -0.631 54.143 54.840 -0.109 0.000 0.842 457 L CB 2.090 44.059 42.059 -0.150 0.000 1.239 457 L HN 0.593 nan 8.230 nan 0.000 0.406 458 S N 1.473 117.086 115.700 -0.145 0.000 2.568 458 S HA 0.567 5.037 4.470 0.000 0.000 0.293 458 S C 0.085 174.635 174.600 -0.084 0.000 1.089 458 S CA -0.437 57.701 58.200 -0.105 0.000 0.945 458 S CB 1.228 64.427 63.200 -0.002 0.000 1.077 458 S HN 0.415 nan 8.310 nan 0.000 0.485 459 F N 1.816 121.826 119.950 0.100 0.000 2.797 459 F HA 0.241 4.768 4.527 -0.000 0.000 0.302 459 F C 1.312 177.246 175.800 0.224 0.000 1.130 459 F CA 0.247 58.325 58.000 0.130 0.000 1.387 459 F CB 0.105 39.139 39.000 0.056 0.000 1.107 459 F HN 0.423 nan 8.300 nan 0.000 0.577 460 T N -0.135 114.603 114.554 0.306 0.000 2.799 460 T HA 0.070 4.420 4.350 0.000 0.000 0.286 460 T C -0.258 174.471 174.700 0.050 0.000 0.973 460 T CA -0.467 61.745 62.100 0.186 0.000 1.035 460 T CB 0.661 69.584 68.868 0.092 0.000 0.932 460 T HN 0.120 nan 8.240 nan 0.000 0.469 461 H N 5.109 124.038 119.070 -0.234 0.000 2.975 461 H HA 0.126 4.682 4.556 -0.000 0.000 0.303 461 H C -2.391 172.701 175.328 -0.392 0.000 1.023 461 H CA -1.408 54.192 56.048 -0.748 0.000 1.473 461 H CB 0.533 29.910 29.762 -0.642 0.000 1.498 461 H HN 0.264 nan 8.280 nan 0.000 0.549 462 P HA 0.135 nan 4.420 nan 0.000 0.282 462 P C 0.073 176.918 177.300 -0.760 0.000 1.274 462 P CA -0.266 62.513 63.100 -0.535 0.000 0.770 462 P CB 1.302 32.831 31.700 -0.285 0.000 0.867 463 A N 3.656 126.189 122.820 -0.479 0.000 1.897 463 A HA 0.201 4.521 4.320 0.000 0.000 0.215 463 A C 1.225 178.682 177.584 -0.212 0.000 1.181 463 A CA 1.129 52.965 52.037 -0.334 0.000 0.620 463 A CB -0.978 17.923 19.000 -0.165 0.000 0.821 463 A HN 0.609 nan 8.150 nan 0.000 0.443 464 A N 0.792 123.513 122.820 -0.166 0.000 2.425 464 A HA 0.411 4.731 4.320 0.000 0.000 0.249 464 A C -0.374 177.135 177.584 -0.125 0.000 1.084 464 A CA -0.428 51.541 52.037 -0.114 0.000 0.781 464 A CB 0.064 19.013 19.000 -0.085 0.000 1.019 464 A HN 0.475 nan 8.150 nan 0.000 0.490 465 D N 0.403 120.737 120.400 -0.110 0.000 2.339 465 D HA 0.491 5.131 4.640 0.000 0.000 0.245 465 D C 0.346 176.446 176.300 -0.334 0.000 1.115 465 D CA 1.108 55.021 54.000 -0.145 0.000 0.917 465 D CB 1.577 42.370 40.800 -0.011 0.000 1.192 465 D HN 0.768 nan 8.370 nan 0.000 0.428 466 G N -0.973 107.369 108.800 -0.762 0.000 2.601 466 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 466 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 466 G C -1.937 172.150 174.900 -1.356 0.000 1.456 466 G CA -0.428 44.082 45.100 -0.984 0.000 0.804 466 G HN 0.601 nan 8.290 nan 0.000 0.499 467 A N 0.451 122.848 122.820 -0.705 0.000 2.594 467 A HA 0.811 5.131 4.320 0.000 0.000 0.295 467 A C -2.016 175.570 177.584 0.004 0.000 1.071 467 A CA -0.701 51.147 52.037 -0.315 0.000 0.685 467 A CB 2.081 20.961 19.000 -0.199 0.000 1.285 467 A HN 0.504 nan 8.150 nan 0.000 0.405 468 D N 0.932 121.417 120.400 0.142 0.000 2.649 468 D HA 0.625 5.265 4.640 0.000 0.000 0.249 468 D C -0.670 175.763 176.300 0.222 0.000 1.112 468 D CA 0.004 54.107 54.000 0.170 0.000 0.850 468 D CB 2.183 43.084 40.800 0.169 0.000 1.399 468 D HN 0.369 nan 8.370 nan 0.000 0.503 469 S N 0.943 116.761 115.700 0.197 0.000 2.593 469 S HA 0.739 5.209 4.470 0.000 0.000 0.297 469 S C -0.857 173.915 174.600 0.287 0.000 1.112 469 S CA -0.798 57.518 58.200 0.192 0.000 1.043 469 S CB 1.245 64.509 63.200 0.107 0.000 1.054 469 S HN 0.490 nan 8.310 nan 0.000 0.516 470 Y N -1.783 118.596 120.300 0.132 0.000 2.480 470 Y HA 0.673 5.223 4.550 0.000 0.000 0.329 470 Y C -1.534 174.429 175.900 0.104 0.000 1.127 470 Y CA -1.324 56.844 58.100 0.113 0.000 1.037 470 Y CB 0.165 38.699 38.460 0.123 0.000 1.320 470 Y HN 0.306 nan 8.280 nan 0.000 0.446 471 V N 3.378 123.387 119.914 0.157 0.000 2.461 471 V HA 0.347 4.467 4.120 0.000 0.000 0.275 471 V C 0.087 176.256 176.094 0.125 0.000 1.047 471 V CA -0.230 62.113 62.300 0.073 0.000 0.955 471 V CB 1.279 33.146 31.823 0.074 0.000 0.988 471 V HN 0.835 nan 8.190 nan 0.000 0.471 472 S N 3.560 119.288 115.700 0.046 0.000 2.434 472 S HA 0.257 4.727 4.470 0.000 0.000 0.318 472 S C -0.548 174.094 174.600 0.069 0.000 1.062 472 S CA -0.662 57.587 58.200 0.082 0.000 1.116 472 S CB 0.199 63.401 63.200 0.005 0.000 0.977 472 S HN 0.831 nan 8.310 nan 0.000 0.480 473 D N 5.366 125.828 120.400 0.104 0.000 2.373 473 D HA 0.432 5.072 4.640 0.000 0.000 0.227 473 D C -1.779 174.568 176.300 0.079 0.000 1.091 473 D CA -2.255 51.811 54.000 0.110 0.000 0.840 473 D CB 1.766 42.670 40.800 0.174 0.000 1.060 473 D HN 0.211 nan 8.370 nan 0.000 0.502 474 P HA -0.005 nan 4.420 nan 0.000 0.225 474 P C 0.726 177.922 177.300 -0.172 0.000 1.148 474 P CA 0.593 63.674 63.100 -0.030 0.000 0.779 474 P CB 0.316 32.075 31.700 0.097 0.000 0.780 475 A N -1.251 121.488 122.820 -0.135 0.000 2.067 475 A HA -0.083 4.237 4.320 0.000 0.000 0.217 475 A C 0.434 177.704 177.584 -0.523 0.000 1.156 475 A CA 1.067 52.913 52.037 -0.319 0.000 0.683 475 A CB -0.996 17.847 19.000 -0.261 0.000 0.808 475 A HN 0.265 nan 8.150 nan 0.000 0.455 476 H N -0.371 118.686 119.070 -0.021 0.000 2.379 476 H HA 0.294 4.850 4.556 -0.000 0.000 0.229 476 H C -2.789 172.587 175.328 0.079 0.000 1.423 476 H CA -1.759 54.325 56.048 0.060 0.000 1.375 476 H CB 0.470 30.277 29.762 0.074 0.000 1.592 476 H HN 0.282 nan 8.280 nan 0.000 0.507 477 P HA 0.007 nan 4.420 nan 0.000 0.272 477 P C 0.089 177.585 177.300 0.326 0.000 1.223 477 P CA -0.348 62.813 63.100 0.101 0.000 0.784 477 P CB 1.588 33.161 31.700 -0.211 0.000 0.923 478 V N 3.800 123.896 119.914 0.304 0.000 2.470 478 V HA 0.121 4.241 4.120 0.000 0.000 0.276 478 V C -1.954 174.413 176.094 0.455 0.000 1.040 478 V CA -1.421 61.072 62.300 0.323 0.000 1.008 478 V CB 0.012 31.987 31.823 0.252 0.000 0.990 478 V HN 0.545 nan 8.190 nan 0.000 0.477 479 P HA 0.087 nan 4.420 nan 0.000 0.271 479 P C 0.473 177.960 177.300 0.312 0.000 1.216 479 P CA -0.279 63.034 63.100 0.354 0.000 0.771 479 P CB 0.339 32.079 31.700 0.068 0.000 0.864 480 F N 4.647 124.606 119.950 0.014 0.000 2.293 480 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 480 F C 0.535 176.224 175.800 -0.185 0.000 1.086 480 F CA 0.263 58.139 58.000 -0.207 0.000 1.375 480 F CB -0.770 37.683 39.000 -0.910 0.000 1.045 480 F HN 0.155 nan 8.300 nan 0.000 0.516 481 I N -3.646 116.450 120.570 -0.789 0.000 3.093 481 I HA 0.483 4.653 4.170 0.000 0.000 0.308 481 I C -0.128 175.750 176.117 -0.399 0.000 1.303 481 I CA -1.421 59.495 61.300 -0.639 0.000 0.975 481 I CB 1.532 38.959 38.000 -0.955 0.000 1.286 481 I HN -0.279 nan 8.210 nan 0.000 0.459 482 S N 1.556 117.108 115.700 -0.247 0.000 2.554 482 S HA 0.134 4.604 4.470 0.000 0.000 0.290 482 S C 0.157 174.676 174.600 -0.135 0.000 1.309 482 S CA -0.187 57.918 58.200 -0.158 0.000 1.047 482 S CB 0.045 63.179 63.200 -0.110 0.000 0.828 482 S HN 0.456 nan 8.310 nan 0.000 0.509 483 R N 2.327 122.757 120.500 -0.118 0.000 2.459 483 R HA 0.412 4.752 4.340 0.000 0.000 0.281 483 R C -2.068 174.203 176.300 -0.048 0.000 1.050 483 R CA -1.405 54.640 56.100 -0.091 0.000 1.055 483 R CB 0.289 30.481 30.300 -0.179 0.000 1.045 483 R HN 0.460 nan 8.270 nan 0.000 0.495 484 P HA 0.306 nan 4.420 nan 0.000 0.287 484 P C -1.428 175.921 177.300 0.080 0.000 1.270 484 P CA -0.388 62.723 63.100 0.019 0.000 0.844 484 P CB 0.866 32.571 31.700 0.010 0.000 1.068 485 F N 0.690 120.586 119.950 -0.090 0.000 2.581 485 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 485 F C -1.674 174.027 175.800 -0.166 0.000 1.113 485 F CA -0.593 57.324 58.000 -0.139 0.000 0.935 485 F CB 1.856 40.729 39.000 -0.211 0.000 1.232 485 F HN 0.557 nan 8.300 nan 0.000 0.445 486 A N 4.838 126.965 122.820 -1.155 0.000 2.386 486 A HA 0.575 4.895 4.320 0.000 0.000 0.311 486 A C -0.431 176.321 177.584 -1.387 0.000 1.068 486 A CA -0.563 50.911 52.037 -0.939 0.000 0.743 486 A CB 0.498 19.257 19.000 -0.403 0.000 1.258 486 A HN 0.788 nan 8.150 nan 0.000 0.429 487 F N 1.582 121.058 119.950 -0.790 0.000 2.307 487 F HA -0.126 4.401 4.527 -0.000 0.000 0.301 487 F C 2.519 178.090 175.800 -0.383 0.000 1.076 487 F CA 2.000 59.650 58.000 -0.583 0.000 1.383 487 F CB -0.231 38.522 39.000 -0.411 0.000 1.055 487 F HN 0.644 nan 8.300 nan 0.000 0.526 488 A N -0.762 121.971 122.820 -0.145 0.000 2.119 488 A HA -0.111 4.209 4.320 0.000 0.000 0.217 488 A C 1.294 178.842 177.584 -0.059 0.000 1.153 488 A CA 0.362 52.356 52.037 -0.072 0.000 0.692 488 A CB -0.667 18.301 19.000 -0.054 0.000 0.799 488 A HN 0.381 nan 8.150 nan 0.000 0.458 489 Q N 0.845 120.570 119.800 -0.125 0.000 2.837 489 Q HA 0.208 4.548 4.340 0.000 0.000 0.235 489 Q C 0.773 176.871 176.000 0.165 0.000 1.348 489 Q CA -0.190 55.608 55.803 -0.009 0.000 0.990 489 Q CB 0.217 28.925 28.738 -0.050 0.000 1.570 489 Q HN 0.576 nan 8.270 nan 0.000 0.575 490 S N 0.334 116.131 115.700 0.161 0.000 2.374 490 S HA -0.232 4.238 4.470 0.000 0.000 0.227 490 S C 2.012 176.760 174.600 0.248 0.000 1.037 490 S CA 1.658 60.011 58.200 0.255 0.000 1.024 490 S CB -0.162 63.139 63.200 0.168 0.000 0.861 490 S HN 0.750 nan 8.310 nan 0.000 0.456 491 S N 1.514 117.306 115.700 0.153 0.000 2.469 491 S HA -0.010 4.460 4.470 0.000 0.000 0.238 491 S C 1.653 176.332 174.600 0.132 0.000 0.998 491 S CA 0.594 58.861 58.200 0.111 0.000 0.957 491 S CB -0.219 63.019 63.200 0.063 0.000 0.764 491 S HN 0.455 nan 8.310 nan 0.000 0.514 492 R N -1.016 119.613 120.500 0.215 0.000 2.195 492 R HA 0.179 4.519 4.340 0.000 0.000 0.197 492 R C 2.018 178.487 176.300 0.283 0.000 0.990 492 R CA 0.481 56.709 56.100 0.213 0.000 1.048 492 R CB -0.274 30.186 30.300 0.267 0.000 0.997 492 R HN 0.672 nan 8.270 nan 0.000 0.502 493 W N 2.767 124.225 121.300 0.264 0.000 2.409 493 W HA -0.094 4.566 4.660 -0.000 0.000 0.299 493 W C 1.059 177.759 176.519 0.301 0.000 1.203 493 W CA 1.049 58.576 57.345 0.303 0.000 1.298 493 W CB 0.072 29.764 29.460 0.388 0.000 1.127 493 W HN -0.074 nan 8.180 nan 0.000 0.528 494 K N 0.292 120.744 120.400 0.087 0.000 2.001 494 K HA -0.189 4.131 4.320 0.000 0.000 0.214 494 K C -0.994 175.529 176.600 -0.128 0.000 1.050 494 K CA 2.136 58.385 56.287 -0.063 0.000 0.934 494 K CB -1.454 31.078 32.500 0.053 0.000 0.718 494 K HN 0.123 nan 8.250 nan 0.000 0.443 495 P HA -0.039 nan 4.420 nan 0.000 0.254 495 P C 0.400 177.600 177.300 -0.166 0.000 1.620 495 P CA -0.141 62.877 63.100 -0.137 0.000 1.050 495 P CB -0.550 31.092 31.700 -0.096 0.000 1.539 496 W N 0.516 121.642 121.300 -0.290 0.000 2.350 496 W HA -0.140 4.520 4.660 -0.000 0.000 0.289 496 W C 0.538 176.913 176.519 -0.240 0.000 1.215 496 W CA 0.321 57.480 57.345 -0.310 0.000 1.236 496 W CB -1.400 27.829 29.460 -0.385 0.000 1.130 496 W HN -0.134 nan 8.180 nan 0.000 0.541 497 L N 1.916 122.555 121.223 -0.973 0.000 2.456 497 L HA -0.153 4.187 4.340 0.000 0.000 0.224 497 L C 2.267 178.833 176.870 -0.506 0.000 1.148 497 L CA 1.162 55.462 54.840 -0.900 0.000 0.825 497 L CB -0.488 41.173 42.059 -0.664 0.000 0.937 497 L HN 0.030 nan 8.230 nan 0.000 0.450 498 V N -5.065 114.547 119.914 -0.504 0.000 3.578 498 V HA 0.171 4.291 4.120 0.000 0.000 0.290 498 V C 0.955 176.981 176.094 -0.113 0.000 1.376 498 V CA -0.423 61.596 62.300 -0.469 0.000 1.083 498 V CB -0.194 31.171 31.823 -0.763 0.000 0.911 498 V HN 0.128 nan 8.190 nan 0.000 0.433 499 Q N 1.905 121.663 119.800 -0.070 0.000 2.421 499 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 499 Q C -0.136 175.829 176.000 -0.059 0.000 1.013 499 Q CA 0.304 56.109 55.803 0.004 0.000 0.895 499 Q CB 0.571 29.297 28.738 -0.021 0.000 1.271 499 Q HN 0.539 nan 8.270 nan 0.000 0.460 500 D N 1.311 121.526 120.400 -0.309 0.000 2.455 500 D HA -0.070 4.570 4.640 0.000 0.000 0.241 500 D C 0.160 176.300 176.300 -0.266 0.000 1.138 500 D CA 0.251 53.840 54.000 -0.684 0.000 0.877 500 D CB 0.743 41.008 40.800 -0.891 0.000 1.187 500 D HN 0.187 nan 8.370 nan 0.000 0.451 501 Q N 3.117 122.807 119.800 -0.183 0.000 2.220 501 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 501 Q C 1.411 177.378 176.000 -0.055 0.000 0.865 501 Q CA -0.044 55.734 55.803 -0.041 0.000 0.960 501 Q CB 0.278 29.043 28.738 0.045 0.000 1.097 501 Q HN 0.493 nan 8.270 nan 0.000 0.493 502 R N 0.548 120.976 120.500 -0.118 0.000 2.120 502 R HA -0.111 4.229 4.340 0.000 0.000 0.234 502 R C 1.898 178.159 176.300 -0.064 0.000 1.123 502 R CA 0.937 56.982 56.100 -0.092 0.000 0.975 502 R CB 0.186 30.415 30.300 -0.118 0.000 0.866 502 R HN 0.351 nan 8.270 nan 0.000 0.446 503 E N 0.544 120.707 120.200 -0.062 0.000 2.051 503 E HA -0.204 4.146 4.350 0.000 0.000 0.192 503 E C 1.848 178.438 176.600 -0.016 0.000 0.991 503 E CA 1.329 57.705 56.400 -0.041 0.000 0.799 503 E CB -0.003 29.672 29.700 -0.042 0.000 0.748 503 E HN 0.349 nan 8.360 nan 0.000 0.449 504 A N 1.220 124.044 122.820 0.007 0.000 1.930 504 A HA -0.214 4.106 4.320 0.000 0.000 0.217 504 A C 2.035 179.613 177.584 -0.011 0.000 1.175 504 A CA 1.571 53.623 52.037 0.026 0.000 0.627 504 A CB -0.539 18.504 19.000 0.072 0.000 0.815 504 A HN 0.407 nan 8.150 nan 0.000 0.443 505 E N 0.507 120.692 120.200 -0.025 0.000 2.153 505 E HA -0.181 4.169 4.350 0.000 0.000 0.194 505 E C 2.024 178.587 176.600 -0.062 0.000 0.988 505 E CA 1.460 57.830 56.400 -0.050 0.000 0.811 505 E CB -0.103 29.567 29.700 -0.050 0.000 0.746 505 E HN 0.731 nan 8.360 nan 0.000 0.466 506 S N -0.114 115.557 115.700 -0.049 0.000 2.515 506 S HA -0.010 4.460 4.470 0.000 0.000 0.231 506 S C 0.867 175.443 174.600 -0.040 0.000 0.987 506 S CA -0.104 58.067 58.200 -0.048 0.000 0.936 506 S CB -0.101 63.073 63.200 -0.042 0.000 0.766 506 S HN 0.091 nan 8.310 nan 0.000 0.528 507 R N 1.994 122.475 120.500 -0.030 0.000 2.410 507 R HA 0.314 4.654 4.340 0.000 0.000 0.288 507 R C -1.731 174.559 176.300 -0.017 0.000 1.051 507 R CA -1.857 54.235 56.100 -0.014 0.000 1.021 507 R CB 0.406 30.711 30.300 0.008 0.000 1.032 507 R HN 0.179 nan 8.270 nan 0.000 0.481 508 P HA -0.069 nan 4.420 nan 0.000 0.236 508 P C -0.272 177.077 177.300 0.081 0.000 1.177 508 P CA 0.864 63.980 63.100 0.027 0.000 0.773 508 P CB 0.257 31.976 31.700 0.030 0.000 0.878 509 D N -0.541 119.908 120.400 0.082 0.000 2.427 509 D HA 0.114 4.754 4.640 0.000 0.000 0.224 509 D C -0.061 176.226 176.300 -0.022 0.000 1.157 509 D CA -0.681 53.423 54.000 0.174 0.000 0.828 509 D CB -0.218 40.695 40.800 0.189 0.000 0.974 509 D HN -0.044 nan 8.370 nan 0.000 0.498 510 V N 0.382 120.188 119.914 -0.180 0.000 2.686 510 V HA 0.304 4.424 4.120 0.000 0.000 0.306 510 V C -0.605 175.300 176.094 -0.316 0.000 1.065 510 V CA -1.147 60.951 62.300 -0.336 0.000 0.894 510 V CB 2.430 34.171 31.823 -0.137 0.000 1.004 510 V HN -0.003 nan 8.190 nan 0.000 0.424 511 V N 4.551 124.228 119.914 -0.395 0.000 2.427 511 V HA 0.683 4.803 4.120 0.000 0.000 0.286 511 V C 0.049 176.107 176.094 -0.060 0.000 1.034 511 V CA 0.279 62.491 62.300 -0.147 0.000 0.893 511 V CB 2.112 33.955 31.823 0.033 0.000 0.982 511 V HN 1.037 nan 8.190 nan 0.000 0.452 512 T N 6.874 121.349 114.554 -0.133 0.000 2.807 512 T HA 0.645 4.995 4.350 0.000 0.000 0.279 512 T C -1.394 173.199 174.700 -0.177 0.000 0.993 512 T CA -0.092 61.962 62.100 -0.078 0.000 0.970 512 T CB 1.074 69.886 68.868 -0.092 0.000 0.950 512 T HN 0.530 nan 8.240 nan 0.000 0.441 513 Y N 1.581 121.908 120.300 0.045 0.000 2.446 513 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 513 Y C 0.389 176.281 175.900 -0.013 0.000 0.984 513 Y CA -1.073 57.042 58.100 0.026 0.000 1.058 513 Y CB 1.855 40.304 38.460 -0.019 0.000 1.220 513 Y HN 0.707 nan 8.280 nan 0.000 0.455 514 E N -0.714 119.555 120.200 0.114 0.000 2.372 514 E HA 0.519 4.869 4.350 0.000 0.000 0.279 514 E C -1.233 175.371 176.600 0.007 0.000 0.946 514 E CA -1.223 55.202 56.400 0.040 0.000 0.769 514 E CB 1.781 31.498 29.700 0.028 0.000 1.230 514 E HN 0.513 nan 8.360 nan 0.000 0.442 515 T N -0.473 114.063 114.554 -0.030 0.000 2.770 515 T HA 0.272 4.622 4.350 0.000 0.000 0.281 515 T C 0.384 175.083 174.700 -0.001 0.000 0.981 515 T CA -0.816 61.260 62.100 -0.041 0.000 0.955 515 T CB 0.829 69.650 68.868 -0.078 0.000 1.060 515 T HN 0.457 nan 8.240 nan 0.000 0.531 516 E N -0.014 120.192 120.200 0.010 0.000 2.376 516 E HA 0.276 4.626 4.350 0.000 0.000 0.254 516 E C -0.165 176.459 176.600 0.040 0.000 1.213 516 E CA -0.581 55.833 56.400 0.024 0.000 0.945 516 E CB 0.762 30.477 29.700 0.026 0.000 1.057 516 E HN 0.454 nan 8.360 nan 0.000 0.479 517 V N 2.432 122.372 119.914 0.044 0.000 2.450 517 V HA -0.043 4.077 4.120 0.000 0.000 0.281 517 V C 0.574 176.712 176.094 0.074 0.000 1.019 517 V CA 0.175 62.512 62.300 0.061 0.000 1.062 517 V CB -0.541 31.311 31.823 0.048 0.000 0.979 517 V HN 0.361 nan 8.190 nan 0.000 0.477 518 L N 5.367 126.650 121.223 0.101 0.000 2.540 518 L HA 0.067 4.407 4.340 0.000 0.000 0.276 518 L C 1.034 177.960 176.870 0.093 0.000 1.212 518 L CA 0.184 55.089 54.840 0.107 0.000 0.893 518 L CB 0.066 42.210 42.059 0.141 0.000 1.138 518 L HN 0.596 nan 8.230 nan 0.000 0.491 519 D N 0.395 120.841 120.400 0.076 0.000 2.338 519 D HA 0.060 4.700 4.640 0.000 0.000 0.208 519 D C 0.287 176.622 176.300 0.057 0.000 0.997 519 D CA 0.809 54.846 54.000 0.061 0.000 0.880 519 D CB 0.538 41.367 40.800 0.049 0.000 0.980 519 D HN 0.425 nan 8.370 nan 0.000 0.509 520 E N 0.994 121.231 120.200 0.063 0.000 2.272 520 E HA 0.315 4.665 4.350 0.000 0.000 0.269 520 E C -2.450 174.190 176.600 0.065 0.000 0.877 520 E CA -1.979 54.451 56.400 0.051 0.000 0.755 520 E CB 2.445 32.165 29.700 0.034 0.000 1.192 520 E HN -0.033 nan 8.360 nan 0.000 0.422 521 P HA 0.118 nan 4.420 nan 0.000 0.269 521 P C -0.378 176.968 177.300 0.077 0.000 1.209 521 P CA -0.287 62.850 63.100 0.062 0.000 0.776 521 P CB 0.724 32.434 31.700 0.017 0.000 0.876 522 V N 4.454 124.457 119.914 0.149 0.000 2.407 522 V HA 0.316 4.436 4.120 0.000 0.000 0.291 522 V C 0.643 176.872 176.094 0.225 0.000 1.018 522 V CA -0.637 61.769 62.300 0.177 0.000 0.842 522 V CB 1.115 33.082 31.823 0.240 0.000 0.996 522 V HN 0.463 nan 8.190 nan 0.000 0.426 523 R N 3.563 124.132 120.500 0.115 0.000 2.312 523 R HA 0.713 5.053 4.340 0.000 0.000 0.311 523 R C -0.775 175.594 176.300 0.115 0.000 1.004 523 R CA -0.559 55.591 56.100 0.084 0.000 0.902 523 R CB 1.884 32.203 30.300 0.031 0.000 1.073 523 R HN 0.604 nan 8.270 nan 0.000 0.457 524 V N -1.008 118.985 119.914 0.133 0.000 2.588 524 V HA 0.643 4.763 4.120 0.000 0.000 0.304 524 V C -0.360 175.787 176.094 0.089 0.000 1.042 524 V CA -0.659 61.721 62.300 0.134 0.000 0.877 524 V CB 1.946 33.912 31.823 0.239 0.000 0.996 524 V HN 0.700 nan 8.190 nan 0.000 0.425 525 S N 2.767 118.500 115.700 0.054 0.000 2.571 525 S HA 0.868 5.338 4.470 0.000 0.000 0.238 525 S C -0.050 174.552 174.600 0.003 0.000 1.153 525 S CA 0.562 58.819 58.200 0.095 0.000 1.141 525 S CB 0.390 63.620 63.200 0.050 0.000 1.133 525 S HN 2.214 nan 8.310 nan 0.000 0.464 526 G N 1.839 110.677 108.800 0.064 0.000 2.356 526 G HA2 0.232 4.192 3.960 0.000 0.000 0.266 526 G HA3 0.232 4.192 3.960 0.000 0.000 0.266 526 G C -1.821 173.019 174.900 -0.099 0.000 1.312 526 G CA -0.210 44.748 45.100 -0.236 0.000 0.922 526 G HN 0.845 nan 8.290 nan 0.000 0.480 527 V N 2.642 122.444 119.914 -0.186 0.000 2.333 527 V HA 0.496 4.616 4.120 0.000 0.000 0.274 527 V C -2.047 173.997 176.094 -0.083 0.000 1.028 527 V CA -1.122 61.115 62.300 -0.105 0.000 0.851 527 V CB 1.292 33.033 31.823 -0.137 0.000 1.000 527 V HN 0.520 nan 8.190 nan 0.000 0.456 528 P HA 0.292 nan 4.420 nan 0.000 0.275 528 P C -0.794 176.441 177.300 -0.107 0.000 1.227 528 P CA -0.134 62.931 63.100 -0.059 0.000 0.781 528 P CB 0.975 32.663 31.700 -0.020 0.000 0.906 529 V N 2.307 122.118 119.914 -0.171 0.000 2.495 529 V HA 0.582 4.702 4.120 0.000 0.000 0.298 529 V C 0.258 176.099 176.094 -0.421 0.000 1.031 529 V CA -0.982 61.135 62.300 -0.305 0.000 0.871 529 V CB 1.526 33.158 31.823 -0.318 0.000 0.988 529 V HN 0.625 nan 8.190 nan 0.000 0.432 530 A N 2.740 125.162 122.820 -0.663 0.000 2.343 530 A HA 0.477 4.797 4.320 0.000 0.000 0.305 530 A C -0.117 177.079 177.584 -0.648 0.000 1.308 530 A CA -0.153 51.451 52.037 -0.723 0.000 0.949 530 A CB -0.154 18.133 19.000 -1.187 0.000 1.148 530 A HN 0.848 nan 8.150 nan 0.000 0.545 531 D N 2.823 123.015 120.400 -0.348 0.000 2.499 531 D HA 0.393 5.033 4.640 0.000 0.000 0.225 531 D C -0.801 175.432 176.300 -0.111 0.000 1.124 531 D CA 0.010 53.930 54.000 -0.133 0.000 0.938 531 D CB 0.211 41.039 40.800 0.047 0.000 1.014 531 D HN 0.392 nan 8.370 nan 0.000 0.517 532 L N 3.387 124.505 121.223 -0.174 0.000 2.282 532 L HA 0.547 4.887 4.340 0.000 0.000 0.288 532 L C -1.371 175.393 176.870 -0.176 0.000 1.033 532 L CA -0.425 54.336 54.840 -0.131 0.000 0.807 532 L CB 0.620 42.581 42.059 -0.163 0.000 1.209 532 L HN 0.118 nan 8.230 nan 0.000 0.423 533 F N 5.488 125.460 119.950 0.036 0.000 2.307 533 F HA 0.688 5.215 4.527 0.000 0.000 0.369 533 F C 0.416 176.200 175.800 -0.027 0.000 1.076 533 F CA -0.233 57.784 58.000 0.029 0.000 1.149 533 F CB 1.066 40.059 39.000 -0.013 0.000 1.410 533 F HN 0.619 nan 8.300 nan 0.000 0.481 534 A N 1.901 124.730 122.820 0.014 0.000 2.380 534 A HA 0.966 5.286 4.320 0.000 0.000 0.315 534 A C -1.045 176.556 177.584 0.028 0.000 1.101 534 A CA -0.627 51.293 52.037 -0.196 0.000 0.771 534 A CB 1.265 19.613 19.000 -1.088 0.000 1.287 534 A HN 0.676 nan 8.150 nan 0.000 0.436 535 A N 0.227 123.106 122.820 0.100 0.000 2.401 535 A HA 0.873 5.193 4.320 0.000 0.000 0.310 535 A C -0.294 177.468 177.584 0.298 0.000 1.075 535 A CA -0.260 51.900 52.037 0.204 0.000 0.746 535 A CB 1.641 20.725 19.000 0.140 0.000 1.277 535 A HN 1.386 nan 8.150 nan 0.000 0.425 536 T N -0.574 114.153 114.554 0.288 0.000 2.900 536 T HA 0.468 4.818 4.350 0.000 0.000 0.295 536 T C 1.052 175.828 174.700 0.126 0.000 1.044 536 T CA 0.278 62.513 62.100 0.226 0.000 0.995 536 T CB 1.325 70.345 68.868 0.254 0.000 1.072 536 T HN 1.346 nan 8.240 nan 0.000 0.473 537 S N 2.055 117.800 115.700 0.075 0.000 2.527 537 S HA 0.290 4.760 4.470 0.000 0.000 0.222 537 S C 1.122 175.752 174.600 0.049 0.000 0.985 537 S CA 0.182 58.415 58.200 0.055 0.000 0.921 537 S CB -0.199 63.024 63.200 0.038 0.000 0.772 537 S HN 0.897 nan 8.310 nan 0.000 0.529 538 G N 0.973 109.802 108.800 0.049 0.000 2.568 538 G HA2 0.437 4.397 3.960 0.000 0.000 0.293 538 G HA3 0.437 4.397 3.960 0.000 0.000 0.293 538 G C 0.537 175.473 174.900 0.060 0.000 1.347 538 G CA 0.061 45.186 45.100 0.042 0.000 1.039 538 G HN 0.347 nan 8.290 nan 0.000 0.523 539 T N -2.839 111.753 114.554 0.064 0.000 3.105 539 T HA 0.295 4.645 4.350 0.000 0.000 0.253 539 T C -0.087 174.682 174.700 0.115 0.000 1.047 539 T CA 0.058 62.207 62.100 0.081 0.000 0.944 539 T CB 0.276 69.196 68.868 0.087 0.000 1.016 539 T HN 0.385 nan 8.240 nan 0.000 0.544 540 D N -0.565 119.892 120.400 0.095 0.000 2.623 540 D HA 0.653 5.293 4.640 0.000 0.000 0.241 540 D C -1.545 174.748 176.300 -0.012 0.000 1.241 540 D CA -0.226 53.826 54.000 0.087 0.000 0.788 540 D CB 2.265 43.124 40.800 0.098 0.000 1.413 540 D HN 0.030 nan 8.370 nan 0.000 0.429 541 S N 0.246 115.893 115.700 -0.088 0.000 2.611 541 S HA 0.406 4.876 4.470 0.000 0.000 0.270 541 S C -2.092 172.195 174.600 -0.521 0.000 1.131 541 S CA -0.702 57.282 58.200 -0.360 0.000 0.826 541 S CB 1.412 64.268 63.200 -0.573 0.000 1.095 541 S HN 0.399 nan 8.310 nan 0.000 0.461 542 D N 0.402 120.396 120.400 -0.677 0.000 2.252 542 D HA 0.603 5.243 4.640 0.000 0.000 0.245 542 D C -1.437 174.395 176.300 -0.781 0.000 1.009 542 D CA -0.026 53.667 54.000 -0.512 0.000 0.870 542 D CB 0.966 41.626 40.800 -0.234 0.000 1.251 542 D HN 0.430 nan 8.370 nan 0.000 0.460 543 W N 1.527 122.777 121.300 -0.083 0.000 2.463 543 W HA 0.461 5.121 4.660 -0.000 0.000 0.316 543 W C -0.947 175.528 176.519 -0.075 0.000 1.004 543 W CA -0.911 56.378 57.345 -0.092 0.000 1.309 543 W CB 1.223 30.556 29.460 -0.212 0.000 1.288 543 W HN -0.056 nan 8.180 nan 0.000 0.423 544 V N 4.627 124.582 119.914 0.067 0.000 2.364 544 V HA 0.400 4.520 4.120 0.000 0.000 0.272 544 V C -0.143 175.927 176.094 -0.040 0.000 1.036 544 V CA -0.862 61.326 62.300 -0.187 0.000 0.880 544 V CB 1.051 32.466 31.823 -0.679 0.000 0.991 544 V HN 0.264 nan 8.190 nan 0.000 0.460 545 V N 6.187 126.142 119.914 0.069 0.000 2.409 545 V HA 0.470 4.590 4.120 0.000 0.000 0.291 545 V C -0.145 175.999 176.094 0.084 0.000 1.020 545 V CA -0.888 61.467 62.300 0.091 0.000 0.848 545 V CB 1.661 33.553 31.823 0.115 0.000 0.990 545 V HN 0.887 nan 8.190 nan 0.000 0.430 546 K N 5.015 125.459 120.400 0.074 0.000 2.323 546 K HA 0.661 4.981 4.320 0.000 0.000 0.259 546 K C -1.108 175.562 176.600 0.115 0.000 0.947 546 K CA -0.830 55.535 56.287 0.131 0.000 0.819 546 K CB 2.565 35.162 32.500 0.162 0.000 1.109 546 K HN 0.453 nan 8.250 nan 0.000 0.429 547 L N 4.689 125.991 121.223 0.132 0.000 2.257 547 L HA 0.451 4.791 4.340 0.000 0.000 0.290 547 L C -1.202 175.776 176.870 0.180 0.000 1.044 547 L CA -0.202 54.715 54.840 0.129 0.000 0.810 547 L CB 0.370 42.505 42.059 0.127 0.000 1.193 547 L HN 0.590 nan 8.230 nan 0.000 0.425 548 I N 3.829 124.510 120.570 0.186 0.000 2.603 548 I HA 0.363 4.533 4.170 0.000 0.000 0.300 548 I C -0.856 175.467 176.117 0.342 0.000 1.017 548 I CA -0.601 60.831 61.300 0.221 0.000 1.098 548 I CB 2.007 40.105 38.000 0.163 0.000 1.279 548 I HN 0.524 nan 8.210 nan 0.000 0.437 549 D N 5.113 125.730 120.400 0.361 0.000 2.441 549 D HA 0.296 4.936 4.640 0.000 0.000 0.231 549 D C -0.955 175.575 176.300 0.383 0.000 1.073 549 D CA -0.318 53.991 54.000 0.515 0.000 0.850 549 D CB 1.213 42.212 40.800 0.331 0.000 1.062 549 D HN 0.091 nan 8.370 nan 0.000 0.524 550 V N 5.006 125.118 119.914 0.331 0.000 2.455 550 V HA 0.131 4.251 4.120 0.000 0.000 0.273 550 V C 0.763 176.945 176.094 0.147 0.000 1.045 550 V CA -0.603 61.821 62.300 0.206 0.000 0.976 550 V CB 0.878 32.779 31.823 0.130 0.000 0.993 550 V HN 0.517 nan 8.190 nan 0.000 0.475 551 Q N 5.457 125.296 119.800 0.065 0.000 2.454 551 Q HA 0.249 4.589 4.340 0.000 0.000 0.247 551 Q C -2.231 173.609 176.000 -0.266 0.000 1.028 551 Q CA -1.934 53.744 55.803 -0.209 0.000 0.910 551 Q CB -0.035 28.680 28.738 -0.039 0.000 1.276 551 Q HN 0.441 nan 8.270 nan 0.000 0.489 552 P HA -0.072 nan 4.420 nan 0.000 0.265 552 P C 0.092 177.341 177.300 -0.084 0.000 1.187 552 P CA 0.506 63.488 63.100 -0.197 0.000 0.766 552 P CB 0.425 32.031 31.700 -0.157 0.000 0.820 553 A N 3.593 126.389 122.820 -0.041 0.000 1.985 553 A HA -0.184 4.136 4.320 0.000 0.000 0.223 553 A C 0.946 178.521 177.584 -0.015 0.000 1.189 553 A CA 1.900 53.926 52.037 -0.019 0.000 0.658 553 A CB -0.643 18.352 19.000 -0.009 0.000 0.820 553 A HN 0.508 nan 8.150 nan 0.000 0.464 554 M N -0.914 118.674 119.600 -0.020 0.000 2.386 554 M HA 0.325 4.805 4.480 0.000 0.000 0.293 554 M C -1.118 175.170 176.300 -0.019 0.000 1.120 554 M CA -0.078 55.214 55.300 -0.014 0.000 0.909 554 M CB 1.998 34.594 32.600 -0.008 0.000 1.661 554 M HN 0.242 nan 8.290 nan 0.000 0.452 555 T N -0.973 113.572 114.554 -0.016 0.000 3.226 555 T HA 0.389 4.739 4.350 0.000 0.000 0.378 555 T C -2.053 172.639 174.700 -0.013 0.000 1.380 555 T CA -1.288 60.801 62.100 -0.018 0.000 1.396 555 T CB 0.612 69.464 68.868 -0.027 0.000 1.044 555 T HN 0.375 nan 8.240 nan 0.000 0.586 556 P HA -0.101 nan 4.420 nan 0.000 0.218 556 P C 0.538 177.833 177.300 -0.009 0.000 1.146 556 P CA 1.073 64.169 63.100 -0.007 0.000 0.813 556 P CB 0.264 31.962 31.700 -0.004 0.000 0.778 557 D N -0.805 119.588 120.400 -0.010 0.000 2.277 557 D HA -0.042 4.598 4.640 0.000 0.000 0.208 557 D C 0.397 176.684 176.300 -0.021 0.000 0.962 557 D CA 1.235 55.227 54.000 -0.013 0.000 0.865 557 D CB -0.219 40.574 40.800 -0.011 0.000 0.939 557 D HN 0.176 nan 8.370 nan 0.000 0.510 558 D N -1.537 118.848 120.400 -0.026 0.000 2.668 558 D HA 0.148 4.788 4.640 0.000 0.000 0.247 558 D C -2.076 174.206 176.300 -0.029 0.000 1.268 558 D CA -1.699 52.280 54.000 -0.036 0.000 0.842 558 D CB 1.166 41.933 40.800 -0.056 0.000 1.399 558 D HN -0.231 nan 8.370 nan 0.000 0.530 559 P HA -0.229 nan 4.420 nan 0.000 0.218 559 P C 1.251 178.551 177.300 -0.000 0.000 1.152 559 P CA 1.551 64.645 63.100 -0.009 0.000 0.857 559 P CB 0.085 31.780 31.700 -0.008 0.000 0.787 560 K N -1.288 119.111 120.400 -0.001 0.000 2.360 560 K HA -0.074 4.246 4.320 0.000 0.000 0.201 560 K C 1.352 177.989 176.600 0.062 0.000 1.046 560 K CA 1.231 57.532 56.287 0.023 0.000 0.945 560 K CB -0.524 31.985 32.500 0.014 0.000 0.750 560 K HN 0.074 nan 8.250 nan 0.000 0.464 561 M N 1.468 121.076 119.600 0.014 0.000 2.495 561 M HA 0.129 4.609 4.480 0.000 0.000 0.237 561 M C 0.611 176.950 176.300 0.065 0.000 1.131 561 M CA 0.070 55.377 55.300 0.011 0.000 1.032 561 M CB -0.061 32.471 32.600 -0.114 0.000 1.513 561 M HN 0.209 nan 8.290 nan 0.000 0.488 562 G N 0.296 109.122 108.800 0.044 0.000 2.307 562 G HA2 0.338 4.298 3.960 0.000 0.000 0.271 562 G HA3 0.338 4.298 3.960 0.000 0.000 0.271 562 G C 1.108 176.035 174.900 0.044 0.000 1.191 562 G CA 0.426 45.542 45.100 0.026 0.000 1.024 562 G HN 0.693 nan 8.290 nan 0.000 0.441 563 G N 1.723 110.543 108.800 0.034 0.000 2.162 563 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 563 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 563 G C 0.475 175.419 174.900 0.072 0.000 0.976 563 G CA 0.560 45.680 45.100 0.034 0.000 0.655 563 G HN 1.086 nan 8.290 nan 0.000 0.533 564 Y N 1.779 122.065 120.300 -0.023 0.000 2.721 564 Y HA 0.328 4.878 4.550 0.000 0.000 0.329 564 Y C 0.876 176.784 175.900 0.013 0.000 1.211 564 Y CA 0.700 58.793 58.100 -0.012 0.000 1.512 564 Y CB 0.452 38.898 38.460 -0.022 0.000 1.249 564 Y HN 0.330 nan 8.280 nan 0.000 0.549 565 E N 6.616 126.764 120.200 -0.087 0.000 2.026 565 E HA 0.146 4.496 4.350 0.000 0.000 0.253 565 E C -1.199 175.462 176.600 0.102 0.000 1.056 565 E CA -0.540 55.876 56.400 0.028 0.000 0.927 565 E CB 0.164 29.845 29.700 -0.033 0.000 1.172 565 E HN 0.433 nan 8.360 nan 0.000 0.445 566 L N 4.554 125.977 121.223 0.334 0.000 2.315 566 L HA 0.308 4.648 4.340 0.000 0.000 0.283 566 L C -2.522 174.472 176.870 0.208 0.000 1.089 566 L CA -1.869 53.166 54.840 0.325 0.000 0.833 566 L CB 0.374 42.607 42.059 0.289 0.000 1.170 566 L HN 0.117 nan 8.230 nan 0.000 0.442 567 P HA 0.122 nan 4.420 nan 0.000 0.287 567 P C 0.510 177.976 177.300 0.276 0.000 1.294 567 P CA -0.365 62.853 63.100 0.197 0.000 0.776 567 P CB 1.320 33.131 31.700 0.185 0.000 0.889 568 V N 0.752 120.781 119.914 0.191 0.000 3.174 568 V HA 0.204 4.324 4.120 0.000 0.000 0.254 568 V C 0.666 176.798 176.094 0.064 0.000 1.120 568 V CA 0.699 63.068 62.300 0.115 0.000 1.114 568 V CB -0.406 31.289 31.823 -0.214 0.000 0.756 568 V HN 0.631 nan 8.190 nan 0.000 0.467 569 S N 1.269 117.046 115.700 0.127 0.000 2.584 569 S HA 0.732 5.202 4.470 0.000 0.000 0.280 569 S C -1.039 173.678 174.600 0.195 0.000 1.162 569 S CA -0.638 57.636 58.200 0.122 0.000 0.951 569 S CB 1.378 64.621 63.200 0.071 0.000 1.108 569 S HN 0.698 nan 8.310 nan 0.000 0.464 570 M N 2.539 122.301 119.600 0.270 0.000 2.413 570 M HA 0.764 5.244 4.480 0.000 0.000 0.287 570 M C -1.981 174.649 176.300 0.549 0.000 1.186 570 M CA -0.626 54.906 55.300 0.387 0.000 0.927 570 M CB 2.143 35.028 32.600 0.476 0.000 1.715 570 M HN 0.517 nan 8.290 nan 0.000 0.478 571 D N 1.065 121.787 120.400 0.537 0.000 2.643 571 D HA 0.694 5.334 4.640 0.000 0.000 0.283 571 D C -1.963 174.606 176.300 0.448 0.000 1.242 571 D CA -0.377 54.017 54.000 0.657 0.000 0.863 571 D CB 3.200 44.420 40.800 0.701 0.000 1.382 571 D HN 0.864 nan 8.370 nan 0.000 0.444 572 I N 1.033 121.844 120.570 0.402 0.000 2.569 572 I HA 0.606 4.776 4.170 0.000 0.000 0.296 572 I C -1.607 174.556 176.117 0.077 0.000 1.028 572 I CA -0.893 60.461 61.300 0.089 0.000 1.082 572 I CB 1.526 39.420 38.000 -0.178 0.000 1.264 572 I HN 0.261 nan 8.210 nan 0.000 0.429 573 F N 6.941 126.720 119.950 -0.285 0.000 2.507 573 F HA 0.517 5.044 4.527 -0.000 0.000 0.328 573 F C -0.342 175.384 175.800 -0.124 0.000 1.136 573 F CA -0.738 57.019 58.000 -0.406 0.000 0.930 573 F CB 1.180 39.451 39.000 -1.215 0.000 1.166 573 F HN 0.408 nan 8.300 nan 0.000 0.436 574 R N 4.016 124.325 120.500 -0.318 0.000 2.248 574 R HA 0.282 4.622 4.340 0.000 0.000 0.337 574 R C 1.424 177.735 176.300 0.019 0.000 1.085 574 R CA 0.655 56.700 56.100 -0.092 0.000 0.934 574 R CB 0.572 30.897 30.300 0.041 0.000 1.034 574 R HN 0.994 nan 8.270 nan 0.000 0.465 575 G N 4.973 113.906 108.800 0.220 0.000 2.596 575 G HA2 -0.402 3.558 3.960 0.000 0.000 0.223 575 G HA3 -0.402 3.558 3.960 0.000 0.000 0.223 575 G C 1.275 176.371 174.900 0.325 0.000 1.120 575 G CA 1.189 46.590 45.100 0.502 0.000 0.752 575 G HN 0.786 nan 8.290 nan 0.000 0.596 576 R N -0.751 119.771 120.500 0.037 0.000 2.193 576 R HA -0.075 4.265 4.340 0.000 0.000 0.229 576 R C 1.190 177.392 176.300 -0.164 0.000 1.110 576 R CA 1.306 57.348 56.100 -0.097 0.000 0.988 576 R CB -0.528 29.665 30.300 -0.178 0.000 0.871 576 R HN 0.451 nan 8.270 nan 0.000 0.458 577 Y N 0.784 121.194 120.300 0.183 0.000 2.532 577 Y HA 0.305 4.855 4.550 0.000 0.000 0.283 577 Y C 2.137 178.094 175.900 0.094 0.000 1.181 577 Y CA -0.895 57.284 58.100 0.131 0.000 1.256 577 Y CB -0.192 38.413 38.460 0.242 0.000 1.112 577 Y HN 0.006 nan 8.280 nan 0.000 0.521 578 R N 0.977 121.688 120.500 0.352 0.000 2.094 578 R HA -0.226 4.114 4.340 0.000 0.000 0.239 578 R C 1.694 177.988 176.300 -0.011 0.000 1.137 578 R CA 2.064 58.314 56.100 0.250 0.000 0.943 578 R CB 0.118 30.436 30.300 0.031 0.000 0.850 578 R HN 0.269 nan 8.270 nan 0.000 0.433 579 K N -0.959 119.423 120.400 -0.029 0.000 2.044 579 K HA -0.031 4.289 4.320 0.000 0.000 0.204 579 K C 0.119 176.678 176.600 -0.070 0.000 1.049 579 K CA 0.954 57.203 56.287 -0.063 0.000 0.945 579 K CB 0.200 32.673 32.500 -0.045 0.000 0.724 579 K HN 0.076 nan 8.250 nan 0.000 0.440 580 D N -1.863 118.521 120.400 -0.026 0.000 2.934 580 D HA 0.124 4.764 4.640 0.000 0.000 0.230 580 D C -0.220 176.144 176.300 0.107 0.000 1.204 580 D CA -0.518 53.485 54.000 0.005 0.000 0.873 580 D CB 1.091 41.934 40.800 0.072 0.000 1.645 580 D HN -0.199 nan 8.370 nan 0.000 0.502 581 F N 1.636 121.717 119.950 0.217 0.000 2.367 581 F HA 0.132 4.659 4.527 0.000 0.000 0.298 581 F C 2.305 178.090 175.800 -0.025 0.000 1.094 581 F CA 0.853 58.919 58.000 0.110 0.000 1.409 581 F CB -0.236 38.753 39.000 -0.019 0.000 1.064 581 F HN 0.495 nan 8.300 nan 0.000 0.528 582 A N -0.980 121.972 122.820 0.220 0.000 2.081 582 A HA 0.045 4.365 4.320 0.000 0.000 0.214 582 A C 0.982 178.661 177.584 0.159 0.000 1.158 582 A CA 0.551 52.654 52.037 0.109 0.000 0.724 582 A CB -0.088 18.955 19.000 0.072 0.000 0.826 582 A HN 0.034 nan 8.150 nan 0.000 0.463 583 K N 1.466 121.987 120.400 0.203 0.000 2.579 583 K HA 0.303 4.623 4.320 0.000 0.000 0.225 583 K C -3.113 173.620 176.600 0.223 0.000 0.992 583 K CA -1.859 54.538 56.287 0.183 0.000 1.018 583 K CB 1.762 34.327 32.500 0.108 0.000 1.249 583 K HN 0.168 nan 8.250 nan 0.000 0.489 584 P HA 0.108 nan 4.420 nan 0.000 0.268 584 P C -0.637 176.733 177.300 0.116 0.000 1.205 584 P CA 0.145 63.367 63.100 0.203 0.000 0.771 584 P CB 1.096 32.924 31.700 0.213 0.000 0.858 585 E N 0.512 120.672 120.200 -0.066 0.000 2.340 585 E HA 0.555 4.905 4.350 0.000 0.000 0.273 585 E C -0.745 175.467 176.600 -0.647 0.000 0.891 585 E CA -1.133 55.047 56.400 -0.367 0.000 0.757 585 E CB 2.403 31.991 29.700 -0.188 0.000 1.231 585 E HN 0.482 nan 8.360 nan 0.000 0.439 586 A N 2.971 125.138 122.820 -1.088 0.000 2.425 586 A HA 0.349 4.669 4.320 0.000 0.000 0.242 586 A C -0.278 177.144 177.584 -0.271 0.000 1.077 586 A CA -0.042 51.523 52.037 -0.787 0.000 0.781 586 A CB 0.169 18.760 19.000 -0.681 0.000 1.020 586 A HN 0.525 nan 8.150 nan 0.000 0.494 587 L N 1.075 122.245 121.223 -0.088 0.000 2.379 587 L HA 0.325 4.665 4.340 0.000 0.000 0.269 587 L C 0.603 177.477 176.870 0.006 0.000 1.084 587 L CA -0.403 54.442 54.840 0.009 0.000 0.802 587 L CB 0.917 43.054 42.059 0.130 0.000 1.175 587 L HN 0.768 nan 8.230 nan 0.000 0.448 588 Q N 2.256 122.066 119.800 0.017 0.000 2.288 588 Q HA 0.238 4.578 4.340 0.000 0.000 0.258 588 Q C -2.249 173.780 176.000 0.047 0.000 0.957 588 Q CA -1.680 54.132 55.803 0.016 0.000 0.919 588 Q CB 1.123 29.864 28.738 0.006 0.000 1.185 588 Q HN 0.271 nan 8.270 nan 0.000 0.408 589 P HA -0.065 nan 4.420 nan 0.000 0.268 589 P C -0.830 176.503 177.300 0.054 0.000 1.204 589 P CA 0.267 63.399 63.100 0.053 0.000 0.768 589 P CB 0.556 32.279 31.700 0.039 0.000 0.842 590 D N -0.946 119.495 120.400 0.069 0.000 3.059 590 D HA -0.202 4.438 4.640 0.000 0.000 0.213 590 D C 0.034 176.372 176.300 0.062 0.000 1.144 590 D CA 1.403 55.442 54.000 0.065 0.000 0.975 590 D CB -1.288 39.540 40.800 0.047 0.000 1.125 590 D HN 0.528 nan 8.370 nan 0.000 0.412 591 A N 0.594 123.454 122.820 0.067 0.000 2.290 591 A HA 0.520 4.840 4.320 0.000 0.000 0.310 591 A C 0.509 178.137 177.584 0.073 0.000 1.202 591 A CA -0.180 51.887 52.037 0.051 0.000 0.837 591 A CB 0.883 19.903 19.000 0.033 0.000 1.139 591 A HN -0.007 nan 8.150 nan 0.000 0.509 592 T N 4.037 118.620 114.554 0.050 0.000 2.738 592 T HA 0.406 4.756 4.350 0.000 0.000 0.293 592 T C 0.016 174.763 174.700 0.078 0.000 0.913 592 T CA 0.521 62.663 62.100 0.069 0.000 1.103 592 T CB -0.631 68.236 68.868 -0.001 0.000 0.880 592 T HN 0.417 nan 8.240 nan 0.000 0.526 593 L N 2.604 123.878 121.223 0.085 0.000 2.334 593 L HA 0.449 4.789 4.340 0.000 0.000 0.272 593 L C 0.573 177.363 176.870 -0.133 0.000 1.020 593 L CA -1.112 53.700 54.840 -0.046 0.000 0.812 593 L CB 1.400 43.356 42.059 -0.171 0.000 1.264 593 L HN 0.633 nan 8.230 nan 0.000 0.439 594 H N 1.441 120.282 119.070 -0.382 0.000 2.604 594 H HA 0.308 4.864 4.556 0.000 0.000 0.306 594 H C -1.520 173.406 175.328 -0.671 0.000 1.075 594 H CA -0.527 55.161 56.048 -0.600 0.000 1.357 594 H CB 0.583 30.074 29.762 -0.452 0.000 1.426 594 H HN 0.402 nan 8.280 nan 0.000 0.470 595 Y N 3.307 123.355 120.300 -0.421 0.000 2.352 595 Y HA 0.186 4.736 4.550 0.000 0.000 0.339 595 Y C -0.367 175.262 175.900 -0.452 0.000 0.992 595 Y CA -0.742 57.084 58.100 -0.457 0.000 1.100 595 Y CB 1.366 39.600 38.460 -0.377 0.000 1.192 595 Y HN 0.685 nan 8.280 nan 0.000 0.458 596 H N 4.634 123.456 119.070 -0.413 0.000 3.078 596 H HA 0.521 5.077 4.556 0.000 0.000 0.319 596 H C -1.694 173.572 175.328 -0.105 0.000 0.995 596 H CA -1.032 54.818 56.048 -0.329 0.000 1.417 596 H CB 0.426 29.940 29.762 -0.414 0.000 1.598 596 H HN 0.474 nan 8.280 nan 0.000 0.515 597 F N 1.171 120.863 119.950 -0.430 0.000 2.619 597 F HA 0.522 5.049 4.527 -0.000 0.000 0.308 597 F C -0.666 175.093 175.800 -0.068 0.000 1.097 597 F CA -1.202 56.662 58.000 -0.226 0.000 0.953 597 F CB 0.676 39.369 39.000 -0.512 0.000 1.287 597 F HN 0.338 nan 8.300 nan 0.000 0.446 598 T N 1.338 116.071 114.554 0.298 0.000 2.913 598 T HA 0.686 5.036 4.350 0.000 0.000 0.297 598 T C -0.264 174.647 174.700 0.352 0.000 1.029 598 T CA -0.553 61.674 62.100 0.211 0.000 1.104 598 T CB 1.042 70.054 68.868 0.240 0.000 0.964 598 T HN 0.721 nan 8.240 nan 0.000 0.532 599 L N 2.134 123.454 121.223 0.162 0.000 2.331 599 L HA 0.548 4.888 4.340 0.000 0.000 0.268 599 L C -2.256 174.709 176.870 0.158 0.000 1.015 599 L CA -3.148 51.820 54.840 0.214 0.000 0.807 599 L CB 1.214 43.334 42.059 0.103 0.000 1.293 599 L HN 0.418 nan 8.230 nan 0.000 0.451 600 P HA 0.044 nan 4.420 nan 0.000 0.265 600 P C -0.742 176.565 177.300 0.013 0.000 1.193 600 P CA -0.194 62.955 63.100 0.081 0.000 0.765 600 P CB 0.504 32.254 31.700 0.084 0.000 0.823 601 A N 3.032 125.842 122.820 -0.016 0.000 2.520 601 A HA 0.386 4.706 4.320 0.000 0.000 0.235 601 A C 0.322 177.874 177.584 -0.054 0.000 1.065 601 A CA 0.203 52.243 52.037 0.005 0.000 0.764 601 A CB -0.395 18.660 19.000 0.093 0.000 1.002 601 A HN 0.481 nan 8.150 nan 0.000 0.502 602 V N -0.740 119.176 119.914 0.004 0.000 3.040 602 V HA 0.861 4.981 4.120 0.000 0.000 0.312 602 V C -0.526 175.581 176.094 0.021 0.000 1.115 602 V CA -0.784 61.487 62.300 -0.049 0.000 0.998 602 V CB 2.228 34.043 31.823 -0.012 0.000 1.042 602 V HN 0.904 nan 8.190 nan 0.000 0.433 603 N N 0.576 119.251 118.700 -0.042 0.000 2.732 603 N HA 0.345 5.085 4.740 0.000 0.000 0.230 603 N C -1.195 174.291 175.510 -0.041 0.000 1.487 603 N CA -0.184 52.862 53.050 -0.007 0.000 0.765 603 N CB 0.272 38.720 38.487 -0.065 0.000 1.384 603 N HN 1.107 nan 8.380 nan 0.000 0.530 604 H N -0.757 118.217 119.070 -0.159 0.000 2.797 604 H HA 0.790 5.346 4.556 -0.000 0.000 0.362 604 H C -1.145 174.040 175.328 -0.238 0.000 1.183 604 H CA -0.696 55.198 56.048 -0.256 0.000 1.197 604 H CB 1.667 31.190 29.762 -0.399 0.000 1.835 604 H HN -0.073 nan 8.280 nan 0.000 0.567 605 V N 3.404 122.793 119.914 -0.874 0.000 2.488 605 V HA 0.196 4.316 4.120 0.000 0.000 0.293 605 V C -1.011 174.679 176.094 -0.674 0.000 1.027 605 V CA -0.627 61.364 62.300 -0.514 0.000 0.862 605 V CB 0.901 32.516 31.823 -0.347 0.000 1.008 605 V HN 0.597 nan 8.190 nan 0.000 0.428 606 F N 4.093 123.944 119.950 -0.165 0.000 2.464 606 F HA 0.593 5.120 4.527 0.000 0.000 0.353 606 F C 1.146 176.841 175.800 -0.176 0.000 1.191 606 F CA -0.015 57.930 58.000 -0.093 0.000 1.147 606 F CB 0.584 39.648 39.000 0.106 0.000 1.294 606 F HN 0.600 nan 8.300 nan 0.000 0.583 607 A N 4.121 126.745 122.820 -0.327 0.000 2.325 607 A HA 0.245 4.565 4.320 0.000 0.000 0.260 607 A C 0.551 178.188 177.584 0.088 0.000 1.133 607 A CA -0.637 51.291 52.037 -0.181 0.000 0.801 607 A CB 0.310 19.147 19.000 -0.272 0.000 1.092 607 A HN 0.652 nan 8.150 nan 0.000 0.504 608 K N -0.622 119.849 120.400 0.118 0.000 2.448 608 K HA 0.343 4.663 4.320 0.000 0.000 0.278 608 K C 1.133 177.872 176.600 0.232 0.000 1.009 608 K CA 1.158 57.535 56.287 0.149 0.000 0.995 608 K CB 0.242 32.798 32.500 0.093 0.000 0.917 608 K HN 1.322 nan 8.250 nan 0.000 0.481 609 G N 1.838 110.748 108.800 0.183 0.000 2.241 609 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 609 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 609 G C 0.195 175.172 174.900 0.128 0.000 0.998 609 G CA -0.224 44.955 45.100 0.133 0.000 0.621 609 G HN 0.743 nan 8.290 nan 0.000 0.519 610 H N 0.168 119.305 119.070 0.112 0.000 2.490 610 H HA 0.672 5.228 4.556 -0.000 0.000 0.354 610 H C 0.471 175.886 175.328 0.145 0.000 1.365 610 H CA -0.051 56.090 56.048 0.155 0.000 1.413 610 H CB 0.789 30.690 29.762 0.232 0.000 1.631 610 H HN 0.195 nan 8.280 nan 0.000 0.607 611 R N 0.460 121.137 120.500 0.295 0.000 2.698 611 R HA 0.393 4.733 4.340 0.000 0.000 0.275 611 R C -0.890 175.495 176.300 0.141 0.000 1.001 611 R CA -0.741 55.454 56.100 0.159 0.000 0.896 611 R CB 2.081 32.441 30.300 0.100 0.000 1.218 611 R HN 0.439 nan 8.270 nan 0.000 0.462 612 I N 3.157 123.692 120.570 -0.060 0.000 2.353 612 I HA 0.407 4.577 4.170 0.000 0.000 0.293 612 I C 0.061 176.125 176.117 -0.088 0.000 0.992 612 I CA -0.347 60.797 61.300 -0.259 0.000 1.268 612 I CB 1.560 39.178 38.000 -0.637 0.000 1.387 612 I HN 0.415 nan 8.210 nan 0.000 0.478 613 M N 6.571 126.172 119.600 0.002 0.000 2.518 613 M HA 0.635 5.115 4.480 0.000 0.000 0.300 613 M C -2.004 174.329 176.300 0.055 0.000 1.175 613 M CA -0.636 54.688 55.300 0.041 0.000 0.890 613 M CB 2.495 35.142 32.600 0.077 0.000 1.710 613 M HN 0.313 nan 8.290 nan 0.000 0.453 614 V N 3.568 123.528 119.914 0.076 0.000 2.531 614 V HA 0.467 4.587 4.120 0.000 0.000 0.301 614 V C -0.966 175.213 176.094 0.141 0.000 1.034 614 V CA -0.543 61.805 62.300 0.081 0.000 0.865 614 V CB 1.938 33.771 31.823 0.017 0.000 0.995 614 V HN 0.868 nan 8.190 nan 0.000 0.424 615 Q N 3.706 123.568 119.800 0.104 0.000 2.340 615 Q HA 0.709 5.049 4.340 0.000 0.000 0.268 615 Q C -1.472 174.559 176.000 0.053 0.000 1.031 615 Q CA -0.507 55.345 55.803 0.082 0.000 0.804 615 Q CB 2.655 31.426 28.738 0.055 0.000 1.286 615 Q HN 0.685 nan 8.270 nan 0.000 0.448 616 I N 3.389 123.980 120.570 0.035 0.000 2.466 616 I HA 0.334 4.504 4.170 0.000 0.000 0.289 616 I C -0.455 175.579 176.117 -0.138 0.000 1.026 616 I CA -0.434 60.885 61.300 0.031 0.000 1.078 616 I CB 1.708 39.806 38.000 0.164 0.000 1.249 616 I HN 0.584 nan 8.210 nan 0.000 0.429 617 Q N 3.131 122.896 119.800 -0.059 0.000 2.615 617 Q HA 0.566 4.906 4.340 0.000 0.000 0.298 617 Q C -1.142 174.923 176.000 0.108 0.000 1.023 617 Q CA -0.897 54.863 55.803 -0.073 0.000 0.768 617 Q CB 2.004 30.674 28.738 -0.114 0.000 1.500 617 Q HN 0.413 nan 8.270 nan 0.000 0.441 618 S N 0.045 115.832 115.700 0.144 0.000 2.650 618 S HA 0.296 4.766 4.470 0.000 0.000 0.240 618 S C -0.750 173.837 174.600 -0.022 0.000 1.007 618 S CA -0.060 58.127 58.200 -0.022 0.000 0.984 618 S CB 0.394 63.515 63.200 -0.131 0.000 0.910 618 S HN 0.565 nan 8.310 nan 0.000 0.509 619 S N 0.191 115.921 115.700 0.050 0.000 2.556 619 S HA 0.658 5.128 4.470 0.000 0.000 0.271 619 S C -1.874 172.912 174.600 0.310 0.000 1.135 619 S CA -0.708 57.590 58.200 0.164 0.000 0.858 619 S CB 1.428 64.730 63.200 0.169 0.000 1.114 619 S HN 0.315 nan 8.310 nan 0.000 0.468 620 W N 1.960 123.402 121.300 0.237 0.000 1.409 620 W HA 0.466 5.126 4.660 0.000 0.000 0.317 620 W C -1.800 174.872 176.519 0.254 0.000 0.947 620 W CA -1.708 55.802 57.345 0.274 0.000 1.333 620 W CB 0.353 29.982 29.460 0.281 0.000 1.459 620 W HN 0.630 nan 8.180 nan 0.000 0.409 621 F N 4.286 124.413 119.950 0.295 0.000 2.375 621 F HA 0.481 5.008 4.527 0.000 0.000 0.333 621 F C -1.062 174.877 175.800 0.232 0.000 1.104 621 F CA -2.268 55.807 58.000 0.125 0.000 1.149 621 F CB 1.249 40.293 39.000 0.073 0.000 1.190 621 F HN -0.091 nan 8.300 nan 0.000 0.533 622 P HA 0.003 nan 4.420 nan 0.000 0.262 622 P C 1.457 178.176 177.300 -0.967 0.000 1.304 622 P CA 0.275 62.606 63.100 -1.282 0.000 0.859 622 P CB 0.256 31.245 31.700 -1.186 0.000 1.310 623 L N -0.108 120.493 121.223 -1.036 0.000 2.013 623 L HA -0.062 4.278 4.340 0.000 0.000 0.212 623 L C 0.332 176.598 176.870 -1.006 0.000 1.073 623 L CA 1.832 55.945 54.840 -1.213 0.000 0.753 623 L CB -1.205 39.627 42.059 -2.045 0.000 0.890 623 L HN -0.115 nan 8.230 nan 0.000 0.432 624 Y N 0.591 120.627 120.300 -0.440 0.000 2.360 624 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 624 Y C 0.056 175.952 175.900 -0.006 0.000 1.039 624 Y CA -1.883 56.097 58.100 -0.200 0.000 1.109 624 Y CB 0.523 38.988 38.460 0.008 0.000 1.201 624 Y HN 0.215 nan 8.280 nan 0.000 0.458 625 D N 2.308 122.836 120.400 0.213 0.000 2.423 625 D HA 0.037 4.677 4.640 0.000 0.000 0.238 625 D C -0.362 176.171 176.300 0.388 0.000 1.142 625 D CA -0.375 53.845 54.000 0.366 0.000 0.884 625 D CB 0.721 41.788 40.800 0.445 0.000 1.199 625 D HN 0.480 nan 8.370 nan 0.000 0.438 626 R N 1.244 121.998 120.500 0.422 0.000 2.537 626 R HA 0.098 4.438 4.340 0.000 0.000 0.280 626 R C 0.621 177.073 176.300 0.254 0.000 1.058 626 R CA -0.387 55.879 56.100 0.277 0.000 1.057 626 R CB 0.254 30.640 30.300 0.143 0.000 0.973 626 R HN 0.447 nan 8.270 nan 0.000 0.438 627 N N 3.527 122.305 118.700 0.130 0.000 2.422 627 N HA 0.080 4.820 4.740 0.000 0.000 0.264 627 N C -1.915 173.600 175.510 0.009 0.000 1.063 627 N CA -1.877 51.190 53.050 0.028 0.000 0.959 627 N CB 1.460 39.918 38.487 -0.048 0.000 1.087 627 N HN 0.262 nan 8.380 nan 0.000 0.483 628 P HA -0.082 nan 4.420 nan 0.000 0.223 628 P C -0.144 177.085 177.300 -0.119 0.000 1.144 628 P CA 0.968 63.877 63.100 -0.318 0.000 0.783 628 P CB 0.247 31.610 31.700 -0.562 0.000 0.771 629 Q N -3.401 116.350 119.800 -0.081 0.000 2.424 629 Q HA -0.207 4.133 4.340 0.000 0.000 0.234 629 Q C 0.105 176.093 176.000 -0.020 0.000 0.748 629 Q CA 1.028 56.802 55.803 -0.048 0.000 1.286 629 Q CB -1.369 27.348 28.738 -0.034 0.000 1.494 629 Q HN 0.266 nan 8.270 nan 0.000 0.683 630 K N 0.160 120.537 120.400 -0.038 0.000 2.507 630 K HA 0.348 4.668 4.320 0.000 0.000 0.251 630 K C -1.269 175.338 176.600 0.011 0.000 0.943 630 K CA -0.775 55.512 56.287 0.000 0.000 0.794 630 K CB 0.828 33.309 32.500 -0.032 0.000 1.188 630 K HN 0.004 nan 8.250 nan 0.000 0.428 631 F N 5.654 125.568 119.950 -0.060 0.000 2.557 631 F HA 0.124 4.651 4.527 0.000 0.000 0.384 631 F C -0.290 175.473 175.800 -0.062 0.000 1.057 631 F CA 0.189 58.151 58.000 -0.064 0.000 1.169 631 F CB 0.395 39.367 39.000 -0.045 0.000 1.070 631 F HN 0.203 nan 8.300 nan 0.000 0.554 632 V N 5.089 124.603 119.914 -0.666 0.000 2.769 632 V HA 0.501 4.621 4.120 0.000 0.000 0.312 632 V C -2.156 173.485 176.094 -0.754 0.000 1.061 632 V CA -1.975 60.018 62.300 -0.511 0.000 0.931 632 V CB 1.509 33.151 31.823 -0.301 0.000 1.010 632 V HN 0.513 nan 8.190 nan 0.000 0.433 633 P HA -0.088 nan 4.420 nan 0.000 0.216 633 P C 0.209 177.351 177.300 -0.263 0.000 1.153 633 P CA 1.447 64.355 63.100 -0.321 0.000 0.858 633 P CB 0.137 31.756 31.700 -0.135 0.000 0.789 634 N N -1.092 117.483 118.700 -0.207 0.000 2.519 634 N HA 0.185 4.925 4.740 0.000 0.000 0.286 634 N C 0.649 176.083 175.510 -0.127 0.000 1.079 634 N CA -0.382 52.583 53.050 -0.143 0.000 0.878 634 N CB 0.956 39.384 38.487 -0.098 0.000 1.375 634 N HN -0.179 nan 8.380 nan 0.000 0.514 635 I N 2.054 122.517 120.570 -0.179 0.000 2.454 635 I HA -0.218 3.952 4.170 0.000 0.000 0.254 635 I C 1.246 177.363 176.117 -0.001 0.000 1.156 635 I CA 0.929 62.142 61.300 -0.145 0.000 1.433 635 I CB -0.128 37.773 38.000 -0.165 0.000 1.082 635 I HN 0.422 nan 8.210 nan 0.000 0.432 636 F N 1.035 121.042 119.950 0.095 0.000 2.216 636 F HA -0.199 4.328 4.527 0.000 0.000 0.300 636 F C 1.607 177.546 175.800 0.231 0.000 1.085 636 F CA 1.187 59.307 58.000 0.199 0.000 1.326 636 F CB -0.430 38.658 39.000 0.147 0.000 1.027 636 F HN 0.119 nan 8.300 nan 0.000 0.497 637 D N 0.255 120.843 120.400 0.314 0.000 2.587 637 D HA 0.247 4.887 4.640 0.000 0.000 0.233 637 D C 0.491 176.877 176.300 0.143 0.000 1.213 637 D CA 0.097 54.244 54.000 0.245 0.000 0.827 637 D CB -0.251 40.673 40.800 0.207 0.000 1.006 637 D HN 0.025 nan 8.370 nan 0.000 0.490 638 A N 1.022 123.919 122.820 0.128 0.000 2.477 638 A HA 0.144 4.464 4.320 0.000 0.000 0.246 638 A C 0.774 178.437 177.584 0.132 0.000 1.078 638 A CA 0.044 52.093 52.037 0.020 0.000 0.770 638 A CB 0.783 19.685 19.000 -0.163 0.000 1.011 638 A HN -0.043 nan 8.150 nan 0.000 0.494 639 K N 2.556 123.000 120.400 0.074 0.000 2.087 639 K HA 0.281 4.601 4.320 0.000 0.000 0.255 639 K C -1.941 174.798 176.600 0.231 0.000 0.988 639 K CA -1.729 54.639 56.287 0.134 0.000 0.915 639 K CB 0.785 33.328 32.500 0.072 0.000 1.043 639 K HN 0.296 nan 8.250 nan 0.000 0.457 640 P HA -0.215 nan 4.420 nan 0.000 0.216 640 P C 0.854 178.295 177.300 0.236 0.000 1.150 640 P CA 1.419 64.665 63.100 0.242 0.000 0.843 640 P CB 0.147 31.915 31.700 0.114 0.000 0.787 641 A N -0.729 122.174 122.820 0.139 0.000 2.119 641 A HA -0.139 4.181 4.320 0.000 0.000 0.217 641 A C 1.794 179.420 177.584 0.070 0.000 1.153 641 A CA 1.368 53.462 52.037 0.094 0.000 0.692 641 A CB -0.976 18.059 19.000 0.058 0.000 0.799 641 A HN 0.085 nan 8.150 nan 0.000 0.458 642 D N -0.992 119.429 120.400 0.033 0.000 2.183 642 D HA -0.046 4.594 4.640 0.000 0.000 0.203 642 D C -0.260 175.954 176.300 -0.144 0.000 0.969 642 D CA 0.654 54.595 54.000 -0.098 0.000 0.842 642 D CB -0.282 40.385 40.800 -0.221 0.000 0.957 642 D HN 0.549 nan 8.370 nan 0.000 0.484 643 Y N 1.527 121.830 120.300 0.005 0.000 2.650 643 Y HA 0.103 4.653 4.550 0.000 0.000 0.342 643 Y C 0.791 176.689 175.900 -0.003 0.000 1.110 643 Y CA 0.090 58.187 58.100 -0.005 0.000 1.438 643 Y CB 0.018 38.468 38.460 -0.016 0.000 1.181 643 Y HN -0.295 nan 8.280 nan 0.000 0.526 644 T N 2.059 116.666 114.554 0.089 0.000 2.856 644 T HA 0.512 4.862 4.350 0.000 0.000 0.283 644 T C -0.265 174.469 174.700 0.057 0.000 1.008 644 T CA -0.975 61.163 62.100 0.063 0.000 0.997 644 T CB 1.582 70.468 68.868 0.031 0.000 0.992 644 T HN 0.204 nan 8.240 nan 0.000 0.454 645 V N 1.937 121.884 119.914 0.055 0.000 2.614 645 V HA 0.606 4.726 4.120 0.000 0.000 0.291 645 V C 0.458 176.570 176.094 0.030 0.000 1.049 645 V CA -0.252 62.078 62.300 0.049 0.000 1.038 645 V CB 0.508 32.364 31.823 0.055 0.000 0.980 645 V HN 1.194 nan 8.190 nan 0.000 0.481 646 A N 3.492 126.320 122.820 0.013 0.000 2.515 646 A HA 0.751 5.071 4.320 0.000 0.000 0.298 646 A C -0.306 177.262 177.584 -0.026 0.000 1.059 646 A CA -0.581 51.454 52.037 -0.004 0.000 0.698 646 A CB 1.789 20.779 19.000 -0.017 0.000 1.289 646 A HN 0.651 nan 8.150 nan 0.000 0.404 647 T N 3.196 117.740 114.554 -0.018 0.000 2.744 647 T HA 0.442 4.792 4.350 0.000 0.000 0.291 647 T C -0.449 174.214 174.700 -0.062 0.000 0.957 647 T CA -0.246 61.832 62.100 -0.036 0.000 1.002 647 T CB 0.557 69.428 68.868 0.005 0.000 0.919 647 T HN 0.565 nan 8.240 nan 0.000 0.468 648 Q N 2.048 121.722 119.800 -0.208 0.000 2.256 648 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 648 Q C -0.713 175.233 176.000 -0.090 0.000 0.936 648 Q CA -0.604 55.087 55.803 -0.187 0.000 0.903 648 Q CB 1.943 30.332 28.738 -0.581 0.000 1.263 648 Q HN 0.511 nan 8.270 nan 0.000 0.440 649 S N 2.493 118.246 115.700 0.088 0.000 2.605 649 S HA 0.509 4.979 4.470 0.000 0.000 0.308 649 S C -0.209 174.480 174.600 0.149 0.000 1.113 649 S CA -0.689 57.586 58.200 0.125 0.000 1.049 649 S CB 0.841 64.108 63.200 0.111 0.000 1.001 649 S HN 0.379 nan 8.310 nan 0.000 0.480 650 I N 3.290 123.986 120.570 0.209 0.000 2.307 650 I HA 0.264 4.434 4.170 0.000 0.000 0.289 650 I C 0.347 176.577 176.117 0.188 0.000 1.021 650 I CA -0.371 61.044 61.300 0.191 0.000 1.224 650 I CB 0.218 38.378 38.000 0.267 0.000 1.376 650 I HN 0.715 nan 8.210 nan 0.000 0.470 651 H N 6.214 125.328 119.070 0.072 0.000 2.582 651 H HA 0.391 4.947 4.556 0.000 0.000 0.345 651 H C -0.464 174.878 175.328 0.023 0.000 1.104 651 H CA 0.215 56.257 56.048 -0.010 0.000 1.390 651 H CB 0.578 30.319 29.762 -0.034 0.000 1.461 651 H HN 0.699 nan 8.280 nan 0.000 0.551 652 H N 1.894 120.855 119.070 -0.181 0.000 2.806 652 H HA 0.593 5.149 4.556 0.000 0.000 0.367 652 H C 0.182 175.441 175.328 -0.114 0.000 1.136 652 H CA -0.662 55.336 56.048 -0.084 0.000 1.178 652 H CB 1.200 30.899 29.762 -0.105 0.000 1.718 652 H HN 1.003 nan 8.280 nan 0.000 0.540 653 G N 0.392 109.227 108.800 0.059 0.000 2.796 653 G HA2 0.310 4.270 3.960 0.000 0.000 0.571 653 G HA3 0.310 4.270 3.960 0.000 0.000 0.571 653 G C 0.532 175.403 174.900 -0.048 0.000 1.370 653 G CA 0.422 45.476 45.100 -0.077 0.000 0.856 653 G HN 2.206 nan 8.290 nan 0.000 0.538 654 G N -0.431 108.312 108.800 -0.095 0.000 2.566 654 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 654 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 654 G C 0.995 175.878 174.900 -0.027 0.000 1.225 654 G CA 1.205 46.283 45.100 -0.037 0.000 0.966 654 G HN 1.565 nan 8.290 nan 0.000 0.560 655 K N 0.968 121.287 120.400 -0.134 0.000 2.296 655 K HA 0.151 4.471 4.320 0.000 0.000 0.200 655 K C 1.202 177.487 176.600 -0.525 0.000 1.048 655 K CA 1.344 57.489 56.287 -0.237 0.000 0.966 655 K CB 0.111 32.483 32.500 -0.213 0.000 0.754 655 K HN 0.510 nan 8.250 nan 0.000 0.466 656 E N 0.542 120.357 120.200 -0.642 0.000 3.269 656 E HA 0.206 4.556 4.350 0.000 0.000 0.221 656 E C -1.257 174.951 176.600 -0.653 0.000 1.113 656 E CA -0.407 55.204 56.400 -1.315 0.000 1.385 656 E CB 1.263 30.324 29.700 -1.065 0.000 1.345 656 E HN 0.138 nan 8.360 nan 0.000 0.435 657 A N 1.542 124.161 122.820 -0.334 0.000 2.544 657 A HA 0.139 4.459 4.320 0.000 0.000 0.301 657 A C 0.464 178.243 177.584 0.325 0.000 1.368 657 A CA -0.194 51.909 52.037 0.110 0.000 1.045 657 A CB -0.232 18.918 19.000 0.251 0.000 1.129 657 A HN 0.153 nan 8.150 nan 0.000 0.540 658 T N 2.578 117.328 114.554 0.326 0.000 2.916 658 T HA 0.419 4.769 4.350 0.000 0.000 0.303 658 T C 0.660 175.432 174.700 0.121 0.000 1.025 658 T CA 0.957 63.227 62.100 0.284 0.000 1.142 658 T CB 0.227 69.188 68.868 0.154 0.000 0.947 658 T HN 1.214 nan 8.240 nan 0.000 0.544 659 S N 2.392 118.105 115.700 0.023 0.000 2.643 659 S HA 0.652 5.122 4.470 0.000 0.000 0.270 659 S C -1.760 172.736 174.600 -0.173 0.000 1.166 659 S CA -1.046 57.075 58.200 -0.131 0.000 0.815 659 S CB 1.187 64.212 63.200 -0.292 0.000 1.139 659 S HN 0.352 nan 8.310 nan 0.000 0.472 660 I N 2.207 122.650 120.570 -0.211 0.000 2.354 660 I HA 0.349 4.519 4.170 0.000 0.000 0.286 660 I C -0.491 175.522 176.117 -0.172 0.000 1.007 660 I CA -0.958 60.229 61.300 -0.188 0.000 1.167 660 I CB 1.061 38.969 38.000 -0.153 0.000 1.320 660 I HN 0.674 nan 8.210 nan 0.000 0.458 661 L N 6.968 128.095 121.223 -0.160 0.000 2.462 661 L HA 0.217 4.557 4.340 0.000 0.000 0.283 661 L C 0.260 177.084 176.870 -0.077 0.000 1.166 661 L CA -0.021 54.750 54.840 -0.115 0.000 0.964 661 L CB -0.248 41.755 42.059 -0.094 0.000 1.294 661 L HN 0.330 nan 8.230 nan 0.000 0.449 662 L N 6.097 127.301 121.223 -0.032 0.000 2.349 662 L HA 0.277 4.617 4.340 0.000 0.000 0.275 662 L C -1.673 175.203 176.870 0.010 0.000 1.115 662 L CA -1.633 53.219 54.840 0.020 0.000 0.820 662 L CB 1.173 43.292 42.059 0.099 0.000 1.135 662 L HN 0.332 nan 8.230 nan 0.000 0.445 663 P HA 0.095 nan 4.420 nan 0.000 0.219 663 P C -0.375 176.918 177.300 -0.013 0.000 1.832 663 P CA -0.184 62.891 63.100 -0.041 0.000 1.014 663 P CB 0.106 31.758 31.700 -0.080 0.000 1.939 664 V N 3.083 122.995 119.914 -0.004 0.000 2.521 664 V HA 0.098 4.218 4.120 0.000 0.000 0.286 664 V C 1.083 177.154 176.094 -0.037 0.000 1.034 664 V CA 0.036 62.331 62.300 -0.009 0.000 1.045 664 V CB 1.022 32.809 31.823 -0.059 0.000 0.974 664 V HN 0.272 nan 8.190 nan 0.000 0.480 665 V N 2.566 122.468 119.914 -0.020 0.000 2.864 665 V HA 0.764 4.884 4.120 0.000 0.000 0.314 665 V C -0.275 175.810 176.094 -0.015 0.000 1.073 665 V CA -1.305 60.980 62.300 -0.024 0.000 0.956 665 V CB 1.855 33.669 31.823 -0.016 0.000 1.023 665 V HN 0.637 nan 8.190 nan 0.000 0.435 666 K N 0.000 120.392 120.400 -0.013 0.000 2.780 666 K HA 0.000 4.320 4.320 0.000 0.000 0.191 666 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 666 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 666 K HN 0.000 nan 8.250 nan 0.000 0.543