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 3iji_1_B DATA FIRST_RESID 47 DATA SEQUENCE KMTFFPYELK LRHVFTVATY SRTTTPDVQV EIEYEGVTGY GEASMPPYLG DATA SEQUENCE ETVESVMNFL KKVNLEQFSD PFQLEDILSY VDSLSPKDTA AKAAVDIALH DATA SEQUENCE DLVGKLLGAP WYKIWGLNKE KTPSTTFTIG IDTPDVVRAK TKECAGLFNI DATA SEQUENCE LKVKLGRDND KEMIETIRSV TDLPIAVDAN QGWKDRQYAL DMIHWLKEKG DATA SEQUENCE IVMIEQPMPK EQLDDIAWVT QQSPLPVFAD ESLQRLGDVA ALKGAFTGIN DATA SEQUENCE IKLMKCTGMR EAWKMVTLAH ALGMRVMVGC MTETSCAISA ASQFSPAVDF DATA SEQUENCE ADLDGNLLIS NDRFKGVEVV NGKITLNDLP GIGVMK 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.655 176.600 0.092 0.000 0.988 47 K CA 0.000 56.340 56.287 0.089 0.000 0.838 47 K CB 0.000 32.537 32.500 0.061 0.000 1.064 48 M N 2.523 122.197 119.600 0.123 0.000 2.268 48 M HA 0.425 4.906 4.480 0.003 0.000 0.344 48 M C -0.399 176.009 176.300 0.181 0.000 1.106 48 M CA -0.109 55.293 55.300 0.169 0.000 1.010 48 M CB 1.393 34.125 32.600 0.220 0.000 1.649 48 M HN 0.685 nan 8.290 nan 0.000 0.443 49 T N 1.500 116.149 114.554 0.158 0.000 2.916 49 T HA 0.877 5.228 4.350 0.003 0.000 0.292 49 T C -0.887 173.908 174.700 0.158 0.000 1.055 49 T CA -0.690 61.404 62.100 -0.009 0.000 1.009 49 T CB 1.558 70.432 68.868 0.010 0.000 1.118 49 T HN 0.640 nan 8.240 nan 0.000 0.497 50 F N -0.349 119.678 119.950 0.129 0.000 2.703 50 F HA 0.825 5.353 4.527 0.002 0.000 0.308 50 F C -1.743 174.159 175.800 0.171 0.000 1.126 50 F CA -2.029 56.004 58.000 0.056 0.000 0.959 50 F CB 1.150 40.161 39.000 0.018 0.000 1.297 50 F HN 0.850 nan 8.300 nan 0.000 0.441 51 F N -1.371 118.735 119.950 0.260 0.000 2.678 51 F HA 0.896 5.425 4.527 0.003 0.000 0.308 51 F C -3.506 172.417 175.800 0.205 0.000 1.118 51 F CA -3.015 55.094 58.000 0.183 0.000 0.959 51 F CB 1.329 40.390 39.000 0.102 0.000 1.305 51 F HN 0.213 nan 8.300 nan 0.000 0.443 52 P HA 0.169 nan 4.420 nan 0.000 0.271 52 P C -1.626 175.934 177.300 0.434 0.000 1.216 52 P CA 0.351 63.619 63.100 0.281 0.000 0.776 52 P CB 0.261 32.084 31.700 0.206 0.000 0.881 53 Y N 1.301 121.690 120.300 0.149 0.000 2.517 53 Y HA 0.207 4.759 4.550 0.003 0.000 0.346 53 Y C -0.065 175.883 175.900 0.080 0.000 1.113 53 Y CA -0.862 57.338 58.100 0.167 0.000 1.295 53 Y CB 0.691 39.251 38.460 0.167 0.000 1.094 53 Y HN 0.311 nan 8.280 nan 0.000 0.608 54 E N 4.934 125.030 120.200 -0.173 0.000 2.415 54 E HA 0.175 4.526 4.350 0.003 0.000 0.263 54 E C -0.837 175.592 176.600 -0.286 0.000 0.995 54 E CA -0.104 56.196 56.400 -0.167 0.000 0.915 54 E CB 0.613 30.243 29.700 -0.115 0.000 0.951 54 E HN 0.688 nan 8.360 nan 0.000 0.449 55 L N 4.840 125.978 121.223 -0.143 0.000 2.349 55 L HA 0.274 4.615 4.340 0.003 0.000 0.275 55 L C 0.190 176.997 176.870 -0.106 0.000 1.115 55 L CA -0.609 54.163 54.840 -0.114 0.000 0.820 55 L CB 0.743 42.779 42.059 -0.038 0.000 1.135 55 L HN 0.366 nan 8.230 nan 0.000 0.445 56 K N 5.200 125.539 120.400 -0.101 0.000 2.263 56 K HA 0.496 4.818 4.320 0.003 0.000 0.272 56 K C -0.483 176.077 176.600 -0.066 0.000 1.033 56 K CA -0.396 55.843 56.287 -0.079 0.000 0.884 56 K CB 1.614 34.066 32.500 -0.080 0.000 1.107 56 K HN 0.490 nan 8.250 nan 0.000 0.460 57 L N 3.070 124.258 121.223 -0.059 0.000 2.395 57 L HA 0.321 4.663 4.340 0.003 0.000 0.269 57 L C 1.759 178.573 176.870 -0.093 0.000 1.133 57 L CA -0.435 54.366 54.840 -0.065 0.000 0.812 57 L CB 0.612 42.650 42.059 -0.035 0.000 1.125 57 L HN 0.495 nan 8.230 nan 0.000 0.452 58 R N 0.141 120.552 120.500 -0.148 0.000 2.115 58 R HA 0.054 4.395 4.340 0.003 0.000 0.226 58 R C 0.057 175.951 176.300 -0.675 0.000 1.100 58 R CA 0.783 56.655 56.100 -0.380 0.000 0.980 58 R CB 0.039 30.102 30.300 -0.394 0.000 0.875 58 R HN 0.560 nan 8.270 nan 0.000 0.445 59 H N -1.925 117.187 119.070 0.070 0.000 2.966 59 H HA 0.197 4.754 4.556 0.002 0.000 0.330 59 H C -0.703 174.687 175.328 0.103 0.000 1.292 59 H CA -1.011 55.085 56.048 0.080 0.000 1.127 59 H CB 0.986 30.800 29.762 0.086 0.000 1.863 59 H HN -0.272 nan 8.280 nan 0.000 0.543 60 V N 2.006 122.058 119.914 0.231 0.000 2.599 60 V HA -0.091 4.030 4.120 0.003 0.000 0.300 60 V C -0.060 176.169 176.094 0.225 0.000 1.034 60 V CA 0.544 62.949 62.300 0.175 0.000 1.115 60 V CB -0.604 31.285 31.823 0.110 0.000 0.934 60 V HN 0.441 nan 8.190 nan 0.000 0.485 61 F N 4.276 124.256 119.950 0.050 0.000 2.467 61 F HA 0.602 5.130 4.527 0.002 0.000 0.336 61 F C 0.267 176.088 175.800 0.035 0.000 1.123 61 F CA -0.201 57.820 58.000 0.035 0.000 0.964 61 F CB 1.689 40.712 39.000 0.038 0.000 1.136 61 F HN 0.482 nan 8.300 nan 0.000 0.447 62 T N 5.617 119.834 114.554 -0.563 0.000 2.829 62 T HA 0.636 4.988 4.350 0.003 0.000 0.280 62 T C -1.161 173.204 174.700 -0.558 0.000 0.999 62 T CA -0.614 61.241 62.100 -0.407 0.000 0.983 62 T CB 1.673 70.398 68.868 -0.239 0.000 0.968 62 T HN 0.327 nan 8.240 nan 0.000 0.446 63 V N 2.736 122.447 119.914 -0.338 0.000 2.443 63 V HA 0.685 4.807 4.120 0.003 0.000 0.293 63 V C 0.788 176.693 176.094 -0.316 0.000 1.021 63 V CA -0.051 62.054 62.300 -0.324 0.000 0.848 63 V CB 0.340 31.991 31.823 -0.287 0.000 0.998 63 V HN 1.296 nan 8.190 nan 0.000 0.424 64 A N 5.056 127.690 122.820 -0.310 0.000 5.236 64 A HA -0.313 4.008 4.320 0.003 0.000 0.326 64 A C 1.549 178.911 177.584 -0.370 0.000 1.825 64 A CA 2.271 54.107 52.037 -0.335 0.000 0.710 64 A CB -1.939 16.827 19.000 -0.391 0.000 1.383 64 A HN 1.829 nan 8.150 nan 0.000 0.386 65 T N -4.043 110.160 114.554 -0.585 0.000 3.186 65 T HA 0.564 4.916 4.350 0.003 0.000 0.257 65 T C -0.165 174.228 174.700 -0.511 0.000 1.029 65 T CA 0.770 62.549 62.100 -0.534 0.000 0.916 65 T CB -0.219 68.325 68.868 -0.540 0.000 1.041 65 T HN 0.723 nan 8.240 nan 0.000 0.562 66 Y N 1.165 121.379 120.300 -0.143 0.000 2.341 66 Y HA 0.698 5.249 4.550 0.002 0.000 0.338 66 Y C 0.231 176.093 175.900 -0.064 0.000 0.965 66 Y CA -1.573 56.478 58.100 -0.082 0.000 1.108 66 Y CB 1.861 40.278 38.460 -0.072 0.000 1.180 66 Y HN 0.029 nan 8.280 nan 0.000 0.458 67 S N 4.197 119.984 115.700 0.145 0.000 2.536 67 S HA 0.898 5.370 4.470 0.003 0.000 0.298 67 S C -0.726 173.958 174.600 0.140 0.000 1.083 67 S CA -1.141 57.117 58.200 0.096 0.000 0.995 67 S CB 2.242 65.469 63.200 0.045 0.000 1.058 67 S HN 0.761 nan 8.310 nan 0.000 0.488 68 R N -0.937 119.663 120.500 0.167 0.000 2.716 68 R HA 0.603 4.944 4.340 0.003 0.000 0.271 68 R C -0.627 175.764 176.300 0.152 0.000 1.028 68 R CA -0.869 55.322 56.100 0.151 0.000 0.883 68 R CB 0.559 30.956 30.300 0.161 0.000 1.250 68 R HN 0.611 nan 8.270 nan 0.000 0.465 69 T N -2.873 111.738 114.554 0.096 0.000 3.091 69 T HA 0.215 4.566 4.350 0.003 0.000 0.277 69 T C 0.113 174.829 174.700 0.027 0.000 0.996 69 T CA 0.450 62.591 62.100 0.069 0.000 0.897 69 T CB 0.052 68.950 68.868 0.050 0.000 1.109 69 T HN 0.819 nan 8.240 nan 0.000 0.534 70 T N -1.251 113.318 114.554 0.025 0.000 2.843 70 T HA 0.669 5.021 4.350 0.003 0.000 0.302 70 T C -1.308 173.387 174.700 -0.009 0.000 1.232 70 T CA -0.651 61.442 62.100 -0.010 0.000 1.009 70 T CB 2.033 70.890 68.868 -0.019 0.000 1.254 70 T HN -0.014 nan 8.240 nan 0.000 0.504 71 T N 2.724 117.257 114.554 -0.034 0.000 3.011 71 T HA 0.558 4.910 4.350 0.003 0.000 0.303 71 T C -2.998 171.680 174.700 -0.037 0.000 0.997 71 T CA -0.928 61.150 62.100 -0.036 0.000 1.007 71 T CB 1.714 70.548 68.868 -0.056 0.000 1.017 71 T HN 0.447 nan 8.240 nan 0.000 0.443 72 P HA 0.301 nan 4.420 nan 0.000 0.268 72 P C -0.661 176.631 177.300 -0.013 0.000 1.205 72 P CA 0.009 63.096 63.100 -0.022 0.000 0.771 72 P CB 0.599 32.282 31.700 -0.028 0.000 0.858 73 D N 1.482 121.894 120.400 0.019 0.000 2.717 73 D HA 0.325 4.967 4.640 0.003 0.000 0.223 73 D C -1.836 174.506 176.300 0.069 0.000 1.240 73 D CA -0.346 53.680 54.000 0.042 0.000 0.801 73 D CB 2.197 43.047 40.800 0.084 0.000 1.556 73 D HN -0.027 nan 8.370 nan 0.000 0.462 74 V N 3.019 122.952 119.914 0.032 0.000 2.531 74 V HA 0.327 4.448 4.120 0.003 0.000 0.301 74 V C -0.360 175.685 176.094 -0.082 0.000 1.034 74 V CA -0.772 61.527 62.300 -0.001 0.000 0.865 74 V CB 1.844 33.674 31.823 0.012 0.000 0.995 74 V HN 0.459 nan 8.190 nan 0.000 0.424 75 Q N 3.120 122.747 119.800 -0.287 0.000 2.241 75 Q HA 0.645 4.986 4.340 0.003 0.000 0.254 75 Q C -0.835 174.989 176.000 -0.294 0.000 0.917 75 Q CA -0.337 55.247 55.803 -0.364 0.000 0.919 75 Q CB 2.503 30.829 28.738 -0.685 0.000 1.237 75 Q HN 0.532 nan 8.270 nan 0.000 0.434 76 V N 1.915 121.794 119.914 -0.058 0.000 2.769 76 V HA 0.466 4.587 4.120 0.003 0.000 0.312 76 V C -0.409 175.749 176.094 0.107 0.000 1.061 76 V CA -0.726 61.612 62.300 0.063 0.000 0.931 76 V CB 2.345 34.206 31.823 0.063 0.000 1.010 76 V HN 0.714 nan 8.190 nan 0.000 0.433 77 E N 3.129 123.402 120.200 0.122 0.000 2.292 77 E HA 0.629 4.980 4.350 0.003 0.000 0.272 77 E C -1.570 175.050 176.600 0.033 0.000 0.881 77 E CA -0.570 55.858 56.400 0.047 0.000 0.754 77 E CB 2.831 32.580 29.700 0.082 0.000 1.201 77 E HN 0.533 nan 8.360 nan 0.000 0.425 78 I N 2.393 122.940 120.570 -0.039 0.000 2.439 78 I HA 0.230 4.402 4.170 0.003 0.000 0.285 78 I C -0.340 175.765 176.117 -0.020 0.000 1.021 78 I CA -0.644 60.655 61.300 -0.002 0.000 1.091 78 I CB 1.587 39.581 38.000 -0.011 0.000 1.242 78 I HN 0.353 nan 8.210 nan 0.000 0.439 79 E N 7.004 127.220 120.200 0.027 0.000 2.191 79 E HA 0.310 4.662 4.350 0.003 0.000 0.278 79 E C -2.085 174.594 176.600 0.132 0.000 0.972 79 E CA -0.545 55.879 56.400 0.040 0.000 0.804 79 E CB 2.257 31.970 29.700 0.021 0.000 1.110 79 E HN 0.507 nan 8.360 nan 0.000 0.394 80 Y N 2.948 123.232 120.300 -0.026 0.000 2.323 80 Y HA 0.152 4.703 4.550 0.003 0.000 0.322 80 Y C -0.603 175.296 175.900 -0.002 0.000 1.133 80 Y CA -0.531 57.564 58.100 -0.008 0.000 1.093 80 Y CB 0.834 39.287 38.460 -0.012 0.000 1.203 80 Y HN 0.774 nan 8.280 nan 0.000 0.427 81 E N 4.360 124.269 120.200 -0.485 0.000 2.269 81 E HA -0.283 4.068 4.350 0.003 0.000 0.223 81 E C 1.102 177.606 176.600 -0.159 0.000 1.244 81 E CA 1.112 57.275 56.400 -0.395 0.000 0.713 81 E CB -1.370 27.965 29.700 -0.609 0.000 1.178 81 E HN 1.376 nan 8.360 nan 0.000 0.370 82 G N -1.753 106.995 108.800 -0.087 0.000 2.205 82 G HA2 -0.347 3.615 3.960 0.003 0.000 0.261 82 G HA3 -0.347 3.615 3.960 0.003 0.000 0.261 82 G C 0.352 175.247 174.900 -0.007 0.000 0.980 82 G CA 0.189 45.267 45.100 -0.036 0.000 0.632 82 G HN 0.380 nan 8.290 nan 0.000 0.533 83 V N 1.167 121.087 119.914 0.011 0.000 2.483 83 V HA 0.732 4.853 4.120 0.003 0.000 0.295 83 V C 0.308 176.400 176.094 -0.003 0.000 1.035 83 V CA -0.029 62.285 62.300 0.025 0.000 0.896 83 V CB 1.857 33.718 31.823 0.065 0.000 0.986 83 V HN 0.264 nan 8.190 nan 0.000 0.447 84 T N 3.108 117.622 114.554 -0.068 0.000 2.812 84 T HA 0.609 4.961 4.350 0.003 0.000 0.282 84 T C 0.213 174.708 174.700 -0.341 0.000 0.990 84 T CA -0.402 61.577 62.100 -0.203 0.000 0.960 84 T CB 1.554 70.252 68.868 -0.282 0.000 0.948 84 T HN 0.962 nan 8.240 nan 0.000 0.438 85 G N 1.880 110.496 108.800 -0.308 0.000 2.343 85 G HA2 0.577 4.539 3.960 0.003 0.000 0.319 85 G HA3 0.577 4.539 3.960 0.003 0.000 0.319 85 G C -1.370 173.315 174.900 -0.359 0.000 1.126 85 G CA -0.422 44.521 45.100 -0.261 0.000 0.889 85 G HN 0.587 nan 8.290 nan 0.000 0.457 86 Y N 0.820 121.103 120.300 -0.028 0.000 2.330 86 Y HA 0.603 5.155 4.550 0.003 0.000 0.336 86 Y C 0.925 176.755 175.900 -0.116 0.000 1.036 86 Y CA -0.176 57.889 58.100 -0.058 0.000 1.125 86 Y CB 2.248 40.611 38.460 -0.162 0.000 1.194 86 Y HN 0.706 nan 8.280 nan 0.000 0.469 87 G N 1.537 110.383 108.800 0.076 0.000 2.714 87 G HA2 0.665 4.626 3.960 0.003 0.000 0.292 87 G HA3 0.665 4.626 3.960 0.003 0.000 0.292 87 G C -1.762 173.139 174.900 0.000 0.000 1.308 87 G CA -0.817 44.286 45.100 0.005 0.000 0.964 87 G HN 0.545 nan 8.290 nan 0.000 0.484 88 E N -1.164 119.021 120.200 -0.025 0.000 2.375 88 E HA 0.580 4.932 4.350 0.003 0.000 0.280 88 E C -1.471 175.109 176.600 -0.034 0.000 0.972 88 E CA -0.982 55.404 56.400 -0.023 0.000 0.782 88 E CB 2.031 31.726 29.700 -0.010 0.000 1.229 88 E HN 0.872 nan 8.360 nan 0.000 0.439 89 A N 2.331 125.131 122.820 -0.034 0.000 2.330 89 A HA 0.629 4.950 4.320 0.003 0.000 0.313 89 A C -0.989 176.574 177.584 -0.035 0.000 1.124 89 A CA -0.508 51.499 52.037 -0.049 0.000 0.774 89 A CB 1.895 20.857 19.000 -0.063 0.000 1.198 89 A HN 0.349 nan 8.150 nan 0.000 0.465 90 S N 1.801 117.473 115.700 -0.046 0.000 2.473 90 S HA 0.692 5.163 4.470 0.003 0.000 0.307 90 S C -0.752 173.802 174.600 -0.077 0.000 1.094 90 S CA -0.491 57.682 58.200 -0.045 0.000 1.070 90 S CB 0.323 63.498 63.200 -0.041 0.000 1.019 90 S HN 0.515 nan 8.310 nan 0.000 0.480 91 M N 5.767 125.317 119.600 -0.083 0.000 2.182 91 M HA 0.384 4.865 4.480 0.003 0.000 0.285 91 M C -2.687 173.514 176.300 -0.166 0.000 0.956 91 M CA -1.736 53.490 55.300 -0.123 0.000 0.878 91 M CB 1.188 33.728 32.600 -0.101 0.000 1.373 91 M HN 0.288 nan 8.290 nan 0.000 0.393 92 P HA 0.072 nan 4.420 nan 0.000 0.263 92 P C -1.896 175.134 177.300 -0.451 0.000 1.195 92 P CA -0.695 62.209 63.100 -0.326 0.000 0.762 92 P CB 0.355 31.756 31.700 -0.498 0.000 0.799 93 P HA -0.247 nan 4.420 nan 0.000 0.217 93 P C 1.125 178.248 177.300 -0.295 0.000 1.158 93 P CA 1.693 64.661 63.100 -0.220 0.000 0.887 93 P CB -0.625 31.010 31.700 -0.109 0.000 0.792 94 Y N -1.778 118.376 120.300 -0.244 0.000 2.569 94 Y HA 0.015 4.566 4.550 0.002 0.000 0.293 94 Y C 1.607 177.427 175.900 -0.133 0.000 1.144 94 Y CA 0.438 58.359 58.100 -0.299 0.000 1.321 94 Y CB -1.697 36.463 38.460 -0.500 0.000 0.982 94 Y HN -0.080 nan 8.280 nan 0.000 0.558 95 L N 0.594 121.504 121.223 -0.522 0.000 2.599 95 L HA 0.267 4.609 4.340 0.003 0.000 0.230 95 L C 1.793 178.568 176.870 -0.158 0.000 1.141 95 L CA 0.723 55.395 54.840 -0.279 0.000 0.877 95 L CB -0.364 41.486 42.059 -0.348 0.000 1.009 95 L HN 0.635 nan 8.230 nan 0.000 0.447 96 G N 0.105 108.816 108.800 -0.148 0.000 2.175 96 G HA2 -0.228 3.734 3.960 0.003 0.000 0.244 96 G HA3 -0.228 3.734 3.960 0.003 0.000 0.244 96 G C 0.080 174.923 174.900 -0.095 0.000 0.982 96 G CA -0.173 44.869 45.100 -0.098 0.000 0.641 96 G HN 0.438 nan 8.290 nan 0.000 0.527 97 E N 0.272 120.401 120.200 -0.118 0.000 2.221 97 E HA 0.685 5.036 4.350 0.003 0.000 0.268 97 E C 0.246 176.794 176.600 -0.086 0.000 0.933 97 E CA -0.098 56.243 56.400 -0.099 0.000 0.809 97 E CB 1.896 31.527 29.700 -0.116 0.000 1.190 97 E HN 0.408 nan 8.360 nan 0.000 0.406 98 T N -2.943 111.577 114.554 -0.057 0.000 2.838 98 T HA 0.241 4.593 4.350 0.003 0.000 0.292 98 T C 0.899 175.589 174.700 -0.016 0.000 1.113 98 T CA -0.753 61.325 62.100 -0.038 0.000 1.008 98 T CB 0.864 69.717 68.868 -0.025 0.000 1.259 98 T HN 0.110 nan 8.240 nan 0.000 0.520 99 V N 0.820 120.735 119.914 0.001 0.000 2.332 99 V HA -0.139 3.983 4.120 0.003 0.000 0.248 99 V C 2.793 178.911 176.094 0.039 0.000 1.055 99 V CA 2.506 64.822 62.300 0.028 0.000 1.038 99 V CB -0.892 30.957 31.823 0.043 0.000 0.651 99 V HN 1.045 nan 8.190 nan 0.000 0.450 100 E N 0.590 120.809 120.200 0.032 0.000 2.051 100 E HA -0.245 4.106 4.350 0.003 0.000 0.192 100 E C 2.395 179.017 176.600 0.037 0.000 0.991 100 E CA 1.822 58.245 56.400 0.039 0.000 0.799 100 E CB -0.159 29.558 29.700 0.029 0.000 0.748 100 E HN 0.733 nan 8.360 nan 0.000 0.449 101 S N -0.189 115.522 115.700 0.020 0.000 2.368 101 S HA -0.121 4.350 4.470 0.003 0.000 0.225 101 S C 2.123 176.746 174.600 0.039 0.000 1.030 101 S CA 1.322 59.535 58.200 0.023 0.000 0.999 101 S CB -0.510 62.686 63.200 -0.007 0.000 0.844 101 S HN 0.169 nan 8.310 nan 0.000 0.459 102 V N 2.035 121.957 119.914 0.013 0.000 2.307 102 V HA -0.094 4.027 4.120 0.003 0.000 0.245 102 V C 2.792 178.892 176.094 0.008 0.000 1.045 102 V CA 1.790 64.093 62.300 0.006 0.000 1.024 102 V CB -0.714 31.092 31.823 -0.029 0.000 0.651 102 V HN 0.449 nan 8.190 nan 0.000 0.449 103 M N 0.181 119.801 119.600 0.033 0.000 2.117 103 M HA -0.131 4.351 4.480 0.003 0.000 0.262 103 M C 2.081 178.408 176.300 0.045 0.000 1.065 103 M CA 1.568 56.908 55.300 0.066 0.000 1.114 103 M CB -1.566 31.135 32.600 0.168 0.000 1.361 103 M HN 0.383 nan 8.290 nan 0.000 0.408 104 N N 0.141 118.877 118.700 0.059 0.000 2.166 104 N HA -0.136 4.606 4.740 0.003 0.000 0.186 104 N C 1.556 177.069 175.510 0.004 0.000 1.019 104 N CA 1.010 54.088 53.050 0.046 0.000 0.856 104 N CB -0.561 37.957 38.487 0.052 0.000 0.993 104 N HN 0.299 nan 8.380 nan 0.000 0.426 105 F N 1.533 121.425 119.950 -0.096 0.000 2.113 105 F HA -0.001 4.528 4.527 0.002 0.000 0.297 105 F C 1.986 177.676 175.800 -0.184 0.000 1.103 105 F CA 0.996 58.922 58.000 -0.123 0.000 1.248 105 F CB -0.302 38.619 39.000 -0.132 0.000 0.999 105 F HN -0.070 nan 8.300 nan 0.000 0.475 106 L N 0.236 121.310 121.223 -0.248 0.000 2.187 106 L HA -0.230 4.111 4.340 0.003 0.000 0.213 106 L C 2.163 178.762 176.870 -0.452 0.000 1.100 106 L CA 1.400 55.890 54.840 -0.583 0.000 0.765 106 L CB -0.680 40.594 42.059 -1.308 0.000 0.904 106 L HN 0.109 nan 8.230 nan 0.000 0.437 107 K N 0.096 120.381 120.400 -0.192 0.000 2.439 107 K HA -0.104 4.218 4.320 0.003 0.000 0.197 107 K C 1.723 178.299 176.600 -0.040 0.000 1.041 107 K CA 0.728 57.057 56.287 0.071 0.000 0.970 107 K CB 0.085 32.663 32.500 0.130 0.000 0.773 107 K HN 0.324 nan 8.250 nan 0.000 0.479 108 K N 0.432 120.699 120.400 -0.221 0.000 2.379 108 K HA 0.071 4.393 4.320 0.003 0.000 0.194 108 K C 0.084 176.561 176.600 -0.205 0.000 1.031 108 K CA 0.120 56.266 56.287 -0.235 0.000 1.037 108 K CB 0.644 32.911 32.500 -0.388 0.000 0.824 108 K HN -0.127 nan 8.250 nan 0.000 0.516 109 V N 3.169 122.944 119.914 -0.232 0.000 2.455 109 V HA 0.044 4.165 4.120 0.003 0.000 0.273 109 V C -0.208 175.976 176.094 0.151 0.000 1.045 109 V CA -0.668 61.598 62.300 -0.056 0.000 0.976 109 V CB 0.643 32.405 31.823 -0.101 0.000 0.993 109 V HN 0.199 nan 8.190 nan 0.000 0.475 110 N N 5.260 124.152 118.700 0.320 0.000 2.558 110 N HA 0.357 5.099 4.740 0.003 0.000 0.242 110 N C 0.193 175.859 175.510 0.259 0.000 0.979 110 N CA -0.390 52.793 53.050 0.220 0.000 0.931 110 N CB 1.113 39.675 38.487 0.126 0.000 1.122 110 N HN 0.607 nan 8.380 nan 0.000 0.508 111 L N 1.727 123.099 121.223 0.248 0.000 2.567 111 L HA 0.209 4.551 4.340 0.003 0.000 0.225 111 L C 1.285 178.293 176.870 0.229 0.000 1.119 111 L CA 0.165 55.186 54.840 0.303 0.000 0.871 111 L CB 0.144 42.320 42.059 0.194 0.000 1.036 111 L HN 0.411 nan 8.230 nan 0.000 0.459 112 E N 0.938 121.216 120.200 0.131 0.000 2.153 112 E HA -0.258 4.093 4.350 0.003 0.000 0.194 112 E C 2.112 178.726 176.600 0.023 0.000 0.988 112 E CA 1.183 57.632 56.400 0.081 0.000 0.811 112 E CB -0.076 29.654 29.700 0.050 0.000 0.746 112 E HN 0.555 nan 8.360 nan 0.000 0.466 113 Q N -0.453 119.301 119.800 -0.077 0.000 2.437 113 Q HA -0.078 4.264 4.340 0.003 0.000 0.210 113 Q C -0.321 175.458 176.000 -0.368 0.000 0.972 113 Q CA 0.516 56.162 55.803 -0.261 0.000 0.903 113 Q CB -0.077 28.400 28.738 -0.435 0.000 0.967 113 Q HN 0.142 nan 8.270 nan 0.000 0.486 114 F N 1.848 121.758 119.950 -0.066 0.000 2.404 114 F HA 0.207 4.736 4.527 0.003 0.000 0.354 114 F C 1.049 176.845 175.800 -0.006 0.000 1.122 114 F CA -0.653 57.315 58.000 -0.052 0.000 1.080 114 F CB 1.832 40.792 39.000 -0.068 0.000 1.131 114 F HN 0.068 nan 8.300 nan 0.000 0.471 115 S N -0.412 115.388 115.700 0.167 0.000 2.548 115 S HA 0.066 4.537 4.470 0.003 0.000 0.215 115 S C -0.002 174.688 174.600 0.151 0.000 0.976 115 S CA -0.076 58.216 58.200 0.154 0.000 0.908 115 S CB -0.053 63.211 63.200 0.108 0.000 0.781 115 S HN 0.557 nan 8.310 nan 0.000 0.519 116 D N 1.471 121.939 120.400 0.113 0.000 2.421 116 D HA 0.443 5.085 4.640 0.003 0.000 0.254 116 D C -2.375 173.896 176.300 -0.047 0.000 1.238 116 D CA -2.251 51.781 54.000 0.053 0.000 0.919 116 D CB 1.992 42.859 40.800 0.111 0.000 1.152 116 D HN -0.128 nan 8.370 nan 0.000 0.552 117 P HA -0.053 nan 4.420 nan 0.000 0.219 117 P C 1.130 178.252 177.300 -0.297 0.000 1.146 117 P CA 0.761 63.639 63.100 -0.370 0.000 0.808 117 P CB 0.053 31.364 31.700 -0.649 0.000 0.779 118 F N -0.544 119.307 119.950 -0.166 0.000 2.451 118 F HA -0.062 4.467 4.527 0.003 0.000 0.299 118 F C 1.443 177.201 175.800 -0.069 0.000 1.101 118 F CA 0.915 58.859 58.000 -0.093 0.000 1.436 118 F CB -0.803 38.162 39.000 -0.058 0.000 1.074 118 F HN -0.082 nan 8.300 nan 0.000 0.553 119 Q N 1.229 121.071 119.800 0.070 0.000 3.254 119 Q HA 0.085 4.426 4.340 0.003 0.000 0.315 119 Q C 1.395 177.354 176.000 -0.069 0.000 1.405 119 Q CA -0.146 55.676 55.803 0.031 0.000 0.966 119 Q CB -0.159 28.612 28.738 0.055 0.000 1.706 119 Q HN 0.543 nan 8.270 nan 0.000 0.525 120 L N -0.033 121.148 121.223 -0.070 0.000 2.131 120 L HA -0.225 4.117 4.340 0.003 0.000 0.210 120 L C 2.285 179.114 176.870 -0.068 0.000 1.092 120 L CA 0.993 55.755 54.840 -0.128 0.000 0.759 120 L CB -0.190 41.768 42.059 -0.168 0.000 0.903 120 L HN 0.437 nan 8.230 nan 0.000 0.435 121 E N 0.851 121.048 120.200 -0.004 0.000 2.038 121 E HA -0.236 4.116 4.350 0.003 0.000 0.195 121 E C 1.686 178.293 176.600 0.013 0.000 1.000 121 E CA 1.828 58.241 56.400 0.022 0.000 0.803 121 E CB -0.039 29.691 29.700 0.050 0.000 0.750 121 E HN 0.337 nan 8.360 nan 0.000 0.448 122 D N -0.341 120.065 120.400 0.011 0.000 2.097 122 D HA -0.094 4.548 4.640 0.003 0.000 0.197 122 D C 2.077 178.352 176.300 -0.042 0.000 0.984 122 D CA 1.174 55.203 54.000 0.047 0.000 0.826 122 D CB -0.216 40.654 40.800 0.117 0.000 0.973 122 D HN 0.287 nan 8.370 nan 0.000 0.460 123 I N 0.341 120.727 120.570 -0.308 0.000 2.179 123 I HA -0.225 3.946 4.170 0.003 0.000 0.242 123 I C 2.240 178.265 176.117 -0.152 0.000 1.088 123 I CA 0.842 61.788 61.300 -0.589 0.000 1.357 123 I CB -0.181 37.406 38.000 -0.688 0.000 1.051 123 I HN -0.018 nan 8.210 nan 0.000 0.409 124 L N -0.327 120.838 121.223 -0.096 0.000 2.291 124 L HA -0.132 4.210 4.340 0.003 0.000 0.214 124 L C 2.655 179.535 176.870 0.017 0.000 1.120 124 L CA 0.774 55.598 54.840 -0.027 0.000 0.799 124 L CB -0.442 41.603 42.059 -0.024 0.000 0.925 124 L HN 0.248 nan 8.230 nan 0.000 0.446 125 S N -0.420 115.308 115.700 0.045 0.000 2.371 125 S HA -0.236 4.236 4.470 0.003 0.000 0.224 125 S C 2.089 176.757 174.600 0.114 0.000 1.029 125 S CA 0.991 59.233 58.200 0.071 0.000 0.978 125 S CB -0.275 62.977 63.200 0.086 0.000 0.833 125 S HN 0.524 nan 8.310 nan 0.000 0.466 126 Y N 2.218 122.553 120.300 0.058 0.000 2.145 126 Y HA -0.075 4.476 4.550 0.003 0.000 0.286 126 Y C 2.102 178.059 175.900 0.096 0.000 1.145 126 Y CA 1.731 59.899 58.100 0.114 0.000 1.148 126 Y CB -0.852 37.754 38.460 0.244 0.000 0.981 126 Y HN 0.109 nan 8.280 nan 0.000 0.507 127 V N 0.882 120.684 119.914 -0.187 0.000 2.332 127 V HA -0.295 3.827 4.120 0.003 0.000 0.248 127 V C 2.166 178.239 176.094 -0.035 0.000 1.055 127 V CA 2.363 64.537 62.300 -0.210 0.000 1.038 127 V CB -0.815 31.008 31.823 0.000 0.000 0.651 127 V HN 0.426 nan 8.190 nan 0.000 0.450 128 D N 0.256 120.646 120.400 -0.017 0.000 2.178 128 D HA -0.138 4.504 4.640 0.003 0.000 0.201 128 D C 2.306 178.608 176.300 0.003 0.000 0.980 128 D CA 1.501 55.499 54.000 -0.004 0.000 0.842 128 D CB -0.106 40.687 40.800 -0.012 0.000 0.948 128 D HN 0.556 nan 8.370 nan 0.000 0.472 129 S N -0.714 114.973 115.700 -0.021 0.000 2.481 129 S HA -0.055 4.416 4.470 0.003 0.000 0.231 129 S C 2.137 176.724 174.600 -0.021 0.000 0.996 129 S CA 0.236 58.431 58.200 -0.008 0.000 0.942 129 S CB -0.561 62.652 63.200 0.022 0.000 0.768 129 S HN 0.341 nan 8.310 nan 0.000 0.520 130 L N 1.733 122.922 121.223 -0.058 0.000 2.275 130 L HA 0.102 4.444 4.340 0.003 0.000 0.215 130 L C 1.149 178.069 176.870 0.083 0.000 1.119 130 L CA 0.684 55.489 54.840 -0.059 0.000 0.790 130 L CB -0.511 41.392 42.059 -0.261 0.000 0.919 130 L HN 0.616 nan 8.230 nan 0.000 0.443 131 S N -3.428 112.366 115.700 0.158 0.000 2.587 131 S HA 0.358 4.829 4.470 0.003 0.000 0.269 131 S C -2.361 172.265 174.600 0.043 0.000 1.154 131 S CA -0.996 57.279 58.200 0.125 0.000 0.824 131 S CB 1.541 64.876 63.200 0.226 0.000 1.118 131 S HN -0.259 nan 8.310 nan 0.000 0.462 132 P HA 0.065 nan 4.420 nan 0.000 0.217 132 P C 0.364 177.636 177.300 -0.046 0.000 1.151 132 P CA 1.072 64.165 63.100 -0.013 0.000 0.828 132 P CB 0.188 31.883 31.700 -0.008 0.000 0.788 133 K N -1.435 118.922 120.400 -0.071 0.000 4.487 133 K HA 0.144 4.466 4.320 0.003 0.000 0.281 133 K C -0.195 176.271 176.600 -0.224 0.000 1.137 133 K CA -0.510 55.706 56.287 -0.118 0.000 1.838 133 K CB -0.030 32.416 32.500 -0.090 0.000 3.041 133 K HN -0.277 nan 8.250 nan 0.000 0.759 134 D N 2.010 122.268 120.400 -0.236 0.000 2.686 134 D HA -0.145 4.496 4.640 0.003 0.000 0.235 134 D C 0.804 176.841 176.300 -0.438 0.000 1.160 134 D CA 1.206 54.982 54.000 -0.374 0.000 0.645 134 D CB -1.097 39.334 40.800 -0.616 0.000 1.039 134 D HN 0.672 nan 8.370 nan 0.000 0.423 135 T N -3.129 111.260 114.554 -0.276 0.000 2.833 135 T HA -0.034 4.317 4.350 0.003 0.000 0.269 135 T C 1.980 176.550 174.700 -0.216 0.000 1.054 135 T CA 1.305 63.266 62.100 -0.232 0.000 1.135 135 T CB 0.034 68.812 68.868 -0.151 0.000 0.869 135 T HN 0.352 nan 8.240 nan 0.000 0.466 136 A N 1.707 124.407 122.820 -0.201 0.000 1.897 136 A HA 0.474 4.796 4.320 0.003 0.000 0.215 136 A C 2.826 180.303 177.584 -0.180 0.000 1.181 136 A CA 1.521 53.463 52.037 -0.159 0.000 0.620 136 A CB -1.324 17.596 19.000 -0.134 0.000 0.821 136 A HN 0.725 nan 8.150 nan 0.000 0.443 137 A N 0.097 122.761 122.820 -0.259 0.000 1.902 137 A HA -0.161 4.161 4.320 0.003 0.000 0.217 137 A C 2.101 179.538 177.584 -0.246 0.000 1.181 137 A CA 1.825 53.713 52.037 -0.249 0.000 0.623 137 A CB -0.420 18.375 19.000 -0.343 0.000 0.818 137 A HN 0.535 nan 8.150 nan 0.000 0.443 138 K N -0.296 119.859 120.400 -0.409 0.000 2.097 138 K HA -0.004 4.317 4.320 0.003 0.000 0.205 138 K C 2.272 178.803 176.600 -0.116 0.000 1.050 138 K CA 0.999 57.142 56.287 -0.241 0.000 0.938 138 K CB -0.309 32.011 32.500 -0.300 0.000 0.718 138 K HN 0.433 nan 8.250 nan 0.000 0.442 139 A N 1.644 124.388 122.820 -0.127 0.000 1.933 139 A HA -0.136 4.186 4.320 0.003 0.000 0.218 139 A C 2.381 179.931 177.584 -0.058 0.000 1.175 139 A CA 1.826 53.814 52.037 -0.081 0.000 0.628 139 A CB -0.677 18.275 19.000 -0.081 0.000 0.814 139 A HN 0.330 nan 8.150 nan 0.000 0.444 140 A N -0.517 122.265 122.820 -0.063 0.000 1.908 140 A HA -0.022 4.299 4.320 0.003 0.000 0.218 140 A C 2.218 179.790 177.584 -0.021 0.000 1.181 140 A CA 1.884 53.896 52.037 -0.041 0.000 0.627 140 A CB -0.872 18.099 19.000 -0.047 0.000 0.818 140 A HN 0.416 nan 8.150 nan 0.000 0.445 141 V N 0.824 120.731 119.914 -0.011 0.000 2.358 141 V HA -0.222 3.899 4.120 0.003 0.000 0.246 141 V C 2.470 178.561 176.094 -0.004 0.000 1.047 141 V CA 2.148 64.451 62.300 0.005 0.000 1.035 141 V CB -0.722 31.122 31.823 0.035 0.000 0.658 141 V HN 0.748 nan 8.190 nan 0.000 0.452 142 D N 0.536 120.938 120.400 0.003 0.000 2.097 142 D HA -0.188 4.454 4.640 0.003 0.000 0.195 142 D C 2.060 178.425 176.300 0.109 0.000 0.989 142 D CA 1.758 55.790 54.000 0.054 0.000 0.827 142 D CB -0.077 40.744 40.800 0.035 0.000 0.966 142 D HN 0.449 nan 8.370 nan 0.000 0.456 143 I N 1.171 121.749 120.570 0.013 0.000 2.226 143 I HA -0.249 3.922 4.170 0.003 0.000 0.245 143 I C 2.799 178.913 176.117 -0.006 0.000 1.100 143 I CA 1.189 62.477 61.300 -0.020 0.000 1.374 143 I CB -0.353 37.618 38.000 -0.050 0.000 1.057 143 I HN 0.017 nan 8.210 nan 0.000 0.413 144 A N 0.854 123.665 122.820 -0.014 0.000 1.902 144 A HA -0.152 4.169 4.320 0.003 0.000 0.217 144 A C 2.314 179.863 177.584 -0.058 0.000 1.181 144 A CA 1.391 53.410 52.037 -0.030 0.000 0.623 144 A CB -0.828 18.160 19.000 -0.020 0.000 0.818 144 A HN 0.378 nan 8.150 nan 0.000 0.443 145 L N -1.409 119.768 121.223 -0.076 0.000 2.046 145 L HA -0.187 4.155 4.340 0.003 0.000 0.208 145 L C 2.646 179.382 176.870 -0.224 0.000 1.077 145 L CA 1.284 56.021 54.840 -0.171 0.000 0.747 145 L CB -0.664 41.262 42.059 -0.221 0.000 0.896 145 L HN 0.504 nan 8.230 nan 0.000 0.432 146 H N -1.095 117.860 119.070 -0.192 0.000 2.389 146 H HA -0.174 4.383 4.556 0.003 0.000 0.299 146 H C 1.749 177.118 175.328 0.068 0.000 1.081 146 H CA 1.778 57.689 56.048 -0.228 0.000 1.345 146 H CB 0.089 29.438 29.762 -0.689 0.000 1.393 146 H HN 0.359 nan 8.280 nan 0.000 0.520 147 D N 0.740 121.193 120.400 0.088 0.000 2.117 147 D HA -0.126 4.515 4.640 0.003 0.000 0.197 147 D C 2.288 178.604 176.300 0.026 0.000 0.987 147 D CA 0.411 54.460 54.000 0.081 0.000 0.829 147 D CB -0.117 40.699 40.800 0.026 0.000 0.961 147 D HN 0.148 nan 8.370 nan 0.000 0.460 148 L N 0.005 121.199 121.223 -0.048 0.000 1.994 148 L HA -0.105 4.237 4.340 0.003 0.000 0.208 148 L C 2.307 179.084 176.870 -0.155 0.000 1.071 148 L CA 1.483 56.264 54.840 -0.099 0.000 0.745 148 L CB -0.767 41.209 42.059 -0.137 0.000 0.892 148 L HN -0.001 nan 8.230 nan 0.000 0.431 149 V N 0.347 120.125 119.914 -0.227 0.000 2.343 149 V HA -0.221 3.901 4.120 0.003 0.000 0.247 149 V C 2.624 178.565 176.094 -0.254 0.000 1.051 149 V CA 1.807 63.846 62.300 -0.434 0.000 1.036 149 V CB -1.631 29.937 31.823 -0.425 0.000 0.654 149 V HN 0.661 nan 8.190 nan 0.000 0.451 150 G N -0.479 108.286 108.800 -0.057 0.000 2.422 150 G HA2 -0.234 3.727 3.960 0.003 0.000 0.218 150 G HA3 -0.234 3.727 3.960 0.003 0.000 0.218 150 G C 1.673 176.479 174.900 -0.157 0.000 1.146 150 G CA 0.764 45.719 45.100 -0.241 0.000 0.769 150 G HN 0.473 nan 8.290 nan 0.000 0.547 151 K N -0.208 120.148 120.400 -0.073 0.000 2.097 151 K HA 0.134 4.455 4.320 0.003 0.000 0.205 151 K C 2.443 179.032 176.600 -0.017 0.000 1.050 151 K CA 0.540 56.805 56.287 -0.037 0.000 0.938 151 K CB -0.221 32.274 32.500 -0.008 0.000 0.718 151 K HN 0.254 nan 8.250 nan 0.000 0.442 152 L N 0.621 121.833 121.223 -0.017 0.000 2.141 152 L HA -0.143 4.198 4.340 0.003 0.000 0.209 152 L C 2.069 179.019 176.870 0.133 0.000 1.094 152 L CA 0.935 55.826 54.840 0.085 0.000 0.763 152 L CB -0.190 41.934 42.059 0.108 0.000 0.908 152 L HN 0.181 nan 8.230 nan 0.000 0.437 153 L N -0.684 120.583 121.223 0.072 0.000 2.446 153 L HA 0.128 4.469 4.340 0.003 0.000 0.219 153 L C 1.283 178.118 176.870 -0.058 0.000 1.116 153 L CA 0.494 55.356 54.840 0.037 0.000 0.844 153 L CB -0.261 41.777 42.059 -0.034 0.000 0.970 153 L HN 0.462 nan 8.230 nan 0.000 0.457 154 G N 0.673 109.428 108.800 -0.075 0.000 2.225 154 G HA2 -0.120 3.842 3.960 0.003 0.000 0.264 154 G HA3 -0.120 3.842 3.960 0.003 0.000 0.264 154 G C 0.017 174.833 174.900 -0.141 0.000 1.060 154 G CA 0.222 45.272 45.100 -0.083 0.000 0.833 154 G HN 0.585 nan 8.290 nan 0.000 0.498 155 A N -0.891 121.795 122.820 -0.224 0.000 2.594 155 A HA 0.929 5.251 4.320 0.003 0.000 0.295 155 A C -3.067 174.261 177.584 -0.427 0.000 1.071 155 A CA -1.282 50.566 52.037 -0.315 0.000 0.685 155 A CB 1.973 20.757 19.000 -0.360 0.000 1.285 155 A HN 0.094 nan 8.150 nan 0.000 0.405 156 P HA 0.252 nan 4.420 nan 0.000 0.277 156 P C -0.075 176.836 177.300 -0.649 0.000 1.240 156 P CA -0.201 62.638 63.100 -0.434 0.000 0.798 156 P CB 0.460 31.917 31.700 -0.404 0.000 0.979 157 W N 0.900 121.918 121.300 -0.469 0.000 2.425 157 W HA -0.147 4.515 4.660 0.002 0.000 0.277 157 W C 2.280 178.416 176.519 -0.637 0.000 1.231 157 W CA 0.949 57.837 57.345 -0.761 0.000 1.248 157 W CB -1.117 27.690 29.460 -1.089 0.000 1.117 157 W HN 0.507 nan 8.180 nan 0.000 0.568 158 Y N 0.485 120.738 120.300 -0.077 0.000 2.274 158 Y HA -0.147 4.405 4.550 0.003 0.000 0.290 158 Y C 2.094 178.009 175.900 0.025 0.000 1.145 158 Y CA 1.814 59.960 58.100 0.077 0.000 1.203 158 Y CB -1.261 37.244 38.460 0.076 0.000 0.984 158 Y HN -0.030 nan 8.280 nan 0.000 0.533 159 K N 0.875 120.799 120.400 -0.793 0.000 2.076 159 K HA -0.018 4.304 4.320 0.003 0.000 0.204 159 K C 1.936 178.359 176.600 -0.295 0.000 1.051 159 K CA 1.444 57.416 56.287 -0.526 0.000 0.949 159 K CB -0.239 31.826 32.500 -0.726 0.000 0.726 159 K HN 0.454 nan 8.250 nan 0.000 0.443 160 I N -0.030 120.265 120.570 -0.459 0.000 2.286 160 I HA -0.254 3.917 4.170 0.003 0.000 0.248 160 I C 1.584 177.645 176.117 -0.094 0.000 1.115 160 I CA 0.850 61.895 61.300 -0.425 0.000 1.392 160 I CB -0.231 37.197 38.000 -0.953 0.000 1.065 160 I HN 0.343 nan 8.210 nan 0.000 0.418 161 W N 0.955 122.202 121.300 -0.087 0.000 2.937 161 W HA 0.188 4.849 4.660 0.002 0.000 0.245 161 W C 1.686 178.244 176.519 0.065 0.000 1.306 161 W CA 1.047 58.365 57.345 -0.046 0.000 1.470 161 W CB -1.090 28.126 29.460 -0.407 0.000 1.132 161 W HN 0.369 nan 8.180 nan 0.000 0.675 162 G N 0.767 109.707 108.800 0.234 0.000 2.160 162 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 162 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 162 G C -0.037 175.005 174.900 0.237 0.000 1.022 162 G CA -0.104 45.118 45.100 0.204 0.000 0.741 162 G HN 0.151 nan 8.290 nan 0.000 0.508 163 L N -0.333 121.061 121.223 0.285 0.000 2.375 163 L HA 0.514 4.855 4.340 0.003 0.000 0.268 163 L C 0.520 177.553 176.870 0.272 0.000 1.058 163 L CA -1.234 53.778 54.840 0.287 0.000 0.803 163 L CB 1.046 43.293 42.059 0.313 0.000 1.212 163 L HN 0.128 nan 8.230 nan 0.000 0.451 164 N N 1.359 120.162 118.700 0.171 0.000 2.439 164 N HA 0.062 4.803 4.740 0.003 0.000 0.249 164 N C 0.689 176.192 175.510 -0.012 0.000 1.003 164 N CA -0.353 52.755 53.050 0.097 0.000 0.942 164 N CB 1.151 39.681 38.487 0.072 0.000 1.115 164 N HN 0.610 nan 8.380 nan 0.000 0.505 165 K N 2.342 122.641 120.400 -0.169 0.000 2.281 165 K HA -0.068 4.254 4.320 0.003 0.000 0.203 165 K C 0.202 176.686 176.600 -0.194 0.000 1.046 165 K CA 1.018 57.066 56.287 -0.397 0.000 0.938 165 K CB 0.225 32.247 32.500 -0.796 0.000 0.737 165 K HN 0.332 nan 8.250 nan 0.000 0.458 166 E N 1.478 121.618 120.200 -0.100 0.000 2.478 166 E HA -0.034 4.318 4.350 0.003 0.000 0.198 166 E C 0.709 177.285 176.600 -0.041 0.000 1.046 166 E CA 0.731 57.095 56.400 -0.061 0.000 0.870 166 E CB 0.188 29.869 29.700 -0.031 0.000 0.818 166 E HN 0.441 nan 8.360 nan 0.000 0.527 167 K N 1.103 121.485 120.400 -0.031 0.000 2.410 167 K HA 0.055 4.377 4.320 0.003 0.000 0.200 167 K C 0.340 176.933 176.600 -0.012 0.000 1.023 167 K CA -0.031 56.251 56.287 -0.008 0.000 1.149 167 K CB 0.343 32.857 32.500 0.024 0.000 0.859 167 K HN 0.078 nan 8.250 nan 0.000 0.514 168 T N 1.273 115.804 114.554 -0.039 0.000 2.932 168 T HA 0.123 4.475 4.350 0.003 0.000 0.312 168 T C -1.920 172.765 174.700 -0.025 0.000 1.071 168 T CA -1.263 60.815 62.100 -0.037 0.000 1.128 168 T CB 0.748 69.577 68.868 -0.065 0.000 0.984 168 T HN -0.018 nan 8.240 nan 0.000 0.549 169 P HA 0.341 nan 4.420 nan 0.000 0.281 169 P C -0.645 176.658 177.300 0.006 0.000 1.281 169 P CA -0.794 62.294 63.100 -0.019 0.000 0.811 169 P CB 0.933 32.616 31.700 -0.027 0.000 1.154 170 S N -0.563 115.149 115.700 0.020 0.000 2.565 170 S HA 0.314 4.786 4.470 0.003 0.000 0.274 170 S C 0.400 175.064 174.600 0.106 0.000 1.309 170 S CA -0.064 58.177 58.200 0.069 0.000 1.043 170 S CB 0.188 63.436 63.200 0.081 0.000 0.939 170 S HN 0.565 nan 8.310 nan 0.000 0.504 171 T N 2.244 116.896 114.554 0.164 0.000 2.902 171 T HA 0.499 4.851 4.350 0.003 0.000 0.283 171 T C 0.297 175.118 174.700 0.202 0.000 1.009 171 T CA -0.775 61.426 62.100 0.169 0.000 1.051 171 T CB 0.396 69.374 68.868 0.183 0.000 0.999 171 T HN 0.692 nan 8.240 nan 0.000 0.474 172 T N 2.168 116.789 114.554 0.113 0.000 2.788 172 T HA 0.580 4.932 4.350 0.003 0.000 0.287 172 T C -0.663 173.996 174.700 -0.068 0.000 1.007 172 T CA -0.606 61.521 62.100 0.045 0.000 1.005 172 T CB 0.530 69.403 68.868 0.009 0.000 1.012 172 T HN 0.506 nan 8.240 nan 0.000 0.530 173 F N -0.002 119.699 119.950 -0.415 0.000 2.569 173 F HA 0.479 5.008 4.527 0.002 0.000 0.312 173 F C -0.361 175.259 175.800 -0.300 0.000 1.109 173 F CA -0.659 56.979 58.000 -0.603 0.000 0.919 173 F CB 2.051 40.155 39.000 -1.493 0.000 1.211 173 F HN 0.693 nan 8.300 nan 0.000 0.446 174 T N 6.199 120.329 114.554 -0.707 0.000 2.882 174 T HA 0.485 4.837 4.350 0.003 0.000 0.287 174 T C -0.345 174.182 174.700 -0.288 0.000 0.992 174 T CA -0.346 61.520 62.100 -0.390 0.000 1.076 174 T CB 0.781 69.462 68.868 -0.312 0.000 0.961 174 T HN 0.233 nan 8.240 nan 0.000 0.490 175 I N 3.380 123.876 120.570 -0.123 0.000 2.307 175 I HA 0.320 4.492 4.170 0.003 0.000 0.289 175 I C 1.132 177.208 176.117 -0.070 0.000 1.021 175 I CA -0.586 60.684 61.300 -0.050 0.000 1.224 175 I CB 0.374 38.375 38.000 0.001 0.000 1.376 175 I HN 0.695 nan 8.210 nan 0.000 0.470 176 G N 6.774 115.529 108.800 -0.074 0.000 2.539 176 G HA2 0.474 4.436 3.960 0.003 0.000 0.258 176 G HA3 0.474 4.436 3.960 0.003 0.000 0.258 176 G C 0.183 175.052 174.900 -0.052 0.000 1.202 176 G CA -0.619 44.434 45.100 -0.079 0.000 0.851 176 G HN 0.537 nan 8.290 nan 0.000 0.556 177 I N 1.247 121.781 120.570 -0.060 0.000 2.648 177 I HA 0.174 4.346 4.170 0.003 0.000 0.284 177 I C 0.377 176.477 176.117 -0.029 0.000 1.153 177 I CA 0.626 61.902 61.300 -0.040 0.000 1.426 177 I CB 0.543 38.513 38.000 -0.049 0.000 1.381 177 I HN 0.430 nan 8.210 nan 0.000 0.571 178 D N 2.223 122.613 120.400 -0.016 0.000 2.893 178 D HA 0.065 4.707 4.640 0.003 0.000 0.346 178 D C -0.977 175.322 176.300 -0.002 0.000 1.402 178 D CA -0.322 53.672 54.000 -0.010 0.000 0.815 178 D CB 1.388 42.181 40.800 -0.012 0.000 1.403 178 D HN 0.534 nan 8.370 nan 0.000 0.484 179 T N -0.590 113.964 114.554 0.001 0.000 2.932 179 T HA 0.264 4.616 4.350 0.003 0.000 0.312 179 T C -1.804 172.902 174.700 0.010 0.000 1.071 179 T CA -0.671 61.432 62.100 0.005 0.000 1.128 179 T CB 1.051 69.923 68.868 0.006 0.000 0.984 179 T HN 0.091 nan 8.240 nan 0.000 0.549 180 P HA -0.137 nan 4.420 nan 0.000 0.217 180 P C 1.163 178.474 177.300 0.018 0.000 1.148 180 P CA 1.145 64.257 63.100 0.019 0.000 0.834 180 P CB 0.061 31.773 31.700 0.021 0.000 0.783 181 D N -1.134 119.275 120.400 0.015 0.000 2.123 181 D HA -0.080 4.562 4.640 0.003 0.000 0.200 181 D C 1.998 178.307 176.300 0.014 0.000 0.976 181 D CA 1.074 55.083 54.000 0.015 0.000 0.831 181 D CB -0.518 40.289 40.800 0.013 0.000 0.974 181 D HN 0.025 nan 8.370 nan 0.000 0.469 182 V N 1.150 121.069 119.914 0.010 0.000 2.427 182 V HA -0.179 3.943 4.120 0.003 0.000 0.248 182 V C 2.698 178.797 176.094 0.008 0.000 1.051 182 V CA 0.869 63.172 62.300 0.006 0.000 1.048 182 V CB -0.358 31.464 31.823 -0.001 0.000 0.666 182 V HN 0.024 nan 8.190 nan 0.000 0.456 183 V N 0.055 119.976 119.914 0.011 0.000 2.261 183 V HA -0.272 3.849 4.120 0.003 0.000 0.246 183 V C 2.593 178.703 176.094 0.026 0.000 1.047 183 V CA 2.174 64.484 62.300 0.017 0.000 1.015 183 V CB -0.779 31.056 31.823 0.019 0.000 0.642 183 V HN 0.455 nan 8.190 nan 0.000 0.446 184 R N -0.112 120.404 120.500 0.027 0.000 2.127 184 R HA -0.133 4.208 4.340 0.003 0.000 0.238 184 R C 2.372 178.690 176.300 0.031 0.000 1.134 184 R CA 1.395 57.513 56.100 0.030 0.000 0.975 184 R CB -0.545 29.771 30.300 0.027 0.000 0.865 184 R HN 0.572 nan 8.270 nan 0.000 0.447 185 A N 1.629 124.465 122.820 0.026 0.000 1.841 185 A HA -0.164 4.157 4.320 0.003 0.000 0.214 185 A C 1.923 179.528 177.584 0.034 0.000 1.195 185 A CA 1.268 53.321 52.037 0.026 0.000 0.611 185 A CB -0.251 18.760 19.000 0.019 0.000 0.835 185 A HN 0.171 nan 8.150 nan 0.000 0.443 186 K N -0.789 119.631 120.400 0.033 0.000 2.147 186 K HA -0.090 4.232 4.320 0.003 0.000 0.205 186 K C 2.090 178.739 176.600 0.082 0.000 1.049 186 K CA 1.634 57.952 56.287 0.052 0.000 0.936 186 K CB -0.400 32.121 32.500 0.035 0.000 0.722 186 K HN 0.475 nan 8.250 nan 0.000 0.446 187 T N 1.505 116.101 114.554 0.069 0.000 2.708 187 T HA -0.139 4.212 4.350 0.003 0.000 0.266 187 T C 1.697 176.445 174.700 0.081 0.000 1.037 187 T CA 1.362 63.511 62.100 0.081 0.000 1.146 187 T CB -0.057 68.847 68.868 0.060 0.000 0.865 187 T HN 0.245 nan 8.240 nan 0.000 0.435 188 K N 0.897 121.333 120.400 0.060 0.000 2.057 188 K HA -0.100 4.222 4.320 0.003 0.000 0.207 188 K C 2.436 179.068 176.600 0.053 0.000 1.049 188 K CA 1.317 57.635 56.287 0.051 0.000 0.931 188 K CB -0.131 32.392 32.500 0.037 0.000 0.714 188 K HN 0.467 nan 8.250 nan 0.000 0.440 189 E N 0.063 120.297 120.200 0.057 0.000 2.118 189 E HA -0.222 4.129 4.350 0.003 0.000 0.195 189 E C 2.267 178.902 176.600 0.059 0.000 0.992 189 E CA 1.596 58.028 56.400 0.053 0.000 0.804 189 E CB -0.178 29.557 29.700 0.057 0.000 0.741 189 E HN 0.557 nan 8.360 nan 0.000 0.458 190 C N -0.716 118.643 119.300 0.099 0.000 2.865 190 C HA 0.554 5.015 4.460 0.003 0.000 0.280 190 C C 1.554 176.649 174.990 0.175 0.000 1.255 190 C CA -0.418 58.676 59.018 0.127 0.000 1.705 190 C CB -0.508 27.328 27.740 0.160 0.000 2.080 190 C HN 0.149 nan 8.230 nan 0.000 0.591 191 A N 0.895 123.794 122.820 0.133 0.000 2.899 191 A HA 0.541 4.863 4.320 0.003 0.000 0.287 191 A C 1.253 178.876 177.584 0.065 0.000 1.715 191 A CA 0.835 52.943 52.037 0.118 0.000 1.393 191 A CB -1.238 17.816 19.000 0.090 0.000 1.070 191 A HN 1.473 nan 8.150 nan 0.000 0.587 192 G N 0.261 109.087 108.800 0.043 0.000 4.258 192 G HA2 0.012 3.974 3.960 0.003 0.000 0.208 192 G HA3 0.012 3.974 3.960 0.003 0.000 0.208 192 G C 0.640 175.486 174.900 -0.090 0.000 0.777 192 G CA 0.205 45.296 45.100 -0.016 0.000 0.836 192 G HN 0.429 nan 8.290 nan 0.000 0.499 193 L N 0.088 121.212 121.223 -0.165 0.000 2.609 193 L HA 0.526 4.867 4.340 0.003 0.000 0.230 193 L C 0.079 176.528 176.870 -0.702 0.000 1.087 193 L CA 0.284 54.844 54.840 -0.467 0.000 0.874 193 L CB 0.279 41.918 42.059 -0.701 0.000 1.114 193 L HN 0.059 nan 8.230 nan 0.000 0.488 194 F N -1.009 118.917 119.950 -0.040 0.000 2.556 194 F HA 0.296 4.824 4.527 0.002 0.000 0.327 194 F C 0.987 176.799 175.800 0.020 0.000 1.059 194 F CA -0.662 57.338 58.000 0.000 0.000 0.953 194 F CB 1.098 40.121 39.000 0.038 0.000 1.227 194 F HN -0.210 nan 8.300 nan 0.000 0.478 195 N N 0.561 119.393 118.700 0.220 0.000 2.282 195 N HA 0.289 5.030 4.740 0.003 0.000 0.185 195 N C -0.701 174.896 175.510 0.145 0.000 1.099 195 N CA 0.201 53.331 53.050 0.134 0.000 0.878 195 N CB 1.418 39.958 38.487 0.089 0.000 0.993 195 N HN 0.410 nan 8.380 nan 0.000 0.481 196 I N 0.749 121.432 120.570 0.188 0.000 2.722 196 I HA 0.308 4.479 4.170 0.003 0.000 0.292 196 I C -1.876 174.319 176.117 0.131 0.000 1.267 196 I CA -0.728 60.661 61.300 0.149 0.000 1.036 196 I CB 1.755 39.850 38.000 0.158 0.000 1.281 196 I HN -0.190 nan 8.210 nan 0.000 0.423 197 L N 6.189 127.465 121.223 0.089 0.000 2.334 197 L HA 0.569 4.910 4.340 0.003 0.000 0.273 197 L C -0.587 176.289 176.870 0.008 0.000 1.013 197 L CA -0.801 54.068 54.840 0.049 0.000 0.816 197 L CB 1.892 43.988 42.059 0.060 0.000 1.278 197 L HN 0.510 nan 8.230 nan 0.000 0.431 198 K N 1.536 121.914 120.400 -0.036 0.000 2.164 198 K HA 0.724 5.046 4.320 0.003 0.000 0.258 198 K C -1.633 174.929 176.600 -0.063 0.000 0.951 198 K CA -0.525 55.726 56.287 -0.060 0.000 0.844 198 K CB 1.984 34.430 32.500 -0.090 0.000 1.099 198 K HN 0.374 nan 8.250 nan 0.000 0.435 199 V N 3.949 123.833 119.914 -0.051 0.000 2.638 199 V HA 0.305 4.426 4.120 0.003 0.000 0.306 199 V C -1.008 175.052 176.094 -0.057 0.000 1.052 199 V CA -1.007 61.269 62.300 -0.041 0.000 0.885 199 V CB 1.857 33.683 31.823 0.006 0.000 0.999 199 V HN 0.760 nan 8.190 nan 0.000 0.424 200 K N 5.194 125.545 120.400 -0.082 0.000 2.267 200 K HA 0.638 4.960 4.320 0.003 0.000 0.282 200 K C -0.641 175.908 176.600 -0.084 0.000 1.078 200 K CA -0.233 55.987 56.287 -0.112 0.000 0.903 200 K CB 1.134 33.540 32.500 -0.156 0.000 1.111 200 K HN 0.482 nan 8.250 nan 0.000 0.475 201 L N 0.105 121.273 121.223 -0.092 0.000 2.805 201 L HA 0.485 4.826 4.340 0.003 0.000 0.242 201 L C 1.291 178.082 176.870 -0.131 0.000 1.180 201 L CA -0.490 54.334 54.840 -0.026 0.000 1.001 201 L CB 0.545 42.676 42.059 0.119 0.000 1.864 201 L HN 0.902 nan 8.230 nan 0.000 0.551 202 G N -0.354 108.423 108.800 -0.038 0.000 2.141 202 G HA2 -0.197 3.765 3.960 0.003 0.000 0.242 202 G HA3 -0.197 3.765 3.960 0.003 0.000 0.242 202 G C 0.203 175.116 174.900 0.021 0.000 0.982 202 G CA 0.083 45.105 45.100 -0.130 0.000 0.662 202 G HN 0.413 nan 8.290 nan 0.000 0.527 203 R N -0.156 120.387 120.500 0.070 0.000 2.583 203 R HA 0.653 4.994 4.340 0.003 0.000 0.212 203 R C 1.143 177.482 176.300 0.065 0.000 1.350 203 R CA 0.310 56.428 56.100 0.030 0.000 0.985 203 R CB -0.165 30.136 30.300 0.002 0.000 2.068 203 R HN 0.095 nan 8.270 nan 0.000 0.516 204 D N -0.673 119.744 120.400 0.029 0.000 2.417 204 D HA 0.060 4.701 4.640 0.003 0.000 0.207 204 D C -0.177 176.136 176.300 0.022 0.000 1.075 204 D CA 0.185 54.196 54.000 0.018 0.000 0.851 204 D CB 0.251 41.045 40.800 -0.011 0.000 0.976 204 D HN 0.407 nan 8.370 nan 0.000 0.505 205 N N 0.168 118.888 118.700 0.034 0.000 2.433 205 N HA 0.018 4.760 4.740 0.003 0.000 0.270 205 N C -0.007 175.537 175.510 0.057 0.000 1.354 205 N CA -0.045 53.023 53.050 0.030 0.000 0.889 205 N CB 0.625 39.123 38.487 0.019 0.000 1.285 205 N HN -0.215 nan 8.380 nan 0.000 0.503 206 D N 1.911 122.368 120.400 0.095 0.000 2.106 206 D HA -0.177 4.464 4.640 0.003 0.000 0.191 206 D C 1.500 177.880 176.300 0.133 0.000 0.997 206 D CA 1.538 55.626 54.000 0.147 0.000 0.834 206 D CB 0.275 41.227 40.800 0.255 0.000 0.956 206 D HN 0.424 nan 8.370 nan 0.000 0.448 207 K N 0.379 120.783 120.400 0.006 0.000 2.026 207 K HA -0.162 4.160 4.320 0.003 0.000 0.208 207 K C 2.139 178.820 176.600 0.135 0.000 1.048 207 K CA 1.059 57.303 56.287 -0.072 0.000 0.929 207 K CB -0.138 32.084 32.500 -0.463 0.000 0.713 207 K HN 0.227 nan 8.250 nan 0.000 0.439 208 E N 0.786 121.025 120.200 0.066 0.000 2.085 208 E HA -0.262 4.090 4.350 0.003 0.000 0.194 208 E C 2.073 178.736 176.600 0.105 0.000 0.994 208 E CA 1.244 57.693 56.400 0.081 0.000 0.801 208 E CB -0.003 29.722 29.700 0.043 0.000 0.743 208 E HN 0.091 nan 8.360 nan 0.000 0.453 209 M N 0.782 120.443 119.600 0.102 0.000 2.065 209 M HA -0.160 4.322 4.480 0.003 0.000 0.259 209 M C 1.924 178.295 176.300 0.119 0.000 1.069 209 M CA 1.382 56.738 55.300 0.093 0.000 1.110 209 M CB -0.265 32.384 32.600 0.082 0.000 1.328 209 M HN 0.201 nan 8.290 nan 0.000 0.405 210 I N -0.010 120.672 120.570 0.186 0.000 2.226 210 I HA -0.248 3.924 4.170 0.003 0.000 0.245 210 I C 2.189 178.394 176.117 0.147 0.000 1.100 210 I CA 1.539 62.948 61.300 0.183 0.000 1.374 210 I CB -1.538 36.636 38.000 0.291 0.000 1.057 210 I HN 0.438 nan 8.210 nan 0.000 0.413 211 E N 0.269 120.598 120.200 0.215 0.000 2.077 211 E HA -0.172 4.180 4.350 0.003 0.000 0.193 211 E C 2.105 178.761 176.600 0.093 0.000 0.989 211 E CA 1.833 58.327 56.400 0.157 0.000 0.800 211 E CB -0.093 29.726 29.700 0.198 0.000 0.746 211 E HN 0.452 nan 8.360 nan 0.000 0.452 212 T N 1.475 116.081 114.554 0.087 0.000 2.674 212 T HA -0.145 4.207 4.350 0.003 0.000 0.265 212 T C 2.011 176.741 174.700 0.051 0.000 1.039 212 T CA 1.016 63.152 62.100 0.061 0.000 1.150 212 T CB -0.218 68.682 68.868 0.054 0.000 0.864 212 T HN 0.104 nan 8.240 nan 0.000 0.427 213 I N 0.687 121.289 120.570 0.053 0.000 2.179 213 I HA -0.154 4.018 4.170 0.003 0.000 0.242 213 I C 2.738 178.877 176.117 0.036 0.000 1.088 213 I CA 1.143 62.470 61.300 0.045 0.000 1.357 213 I CB -0.281 37.746 38.000 0.046 0.000 1.051 213 I HN 0.048 nan 8.210 nan 0.000 0.409 214 R N 1.369 121.887 120.500 0.030 0.000 2.293 214 R HA -0.121 4.220 4.340 0.003 0.000 0.219 214 R C 2.203 178.512 176.300 0.015 0.000 1.091 214 R CA 1.558 57.665 56.100 0.011 0.000 1.004 214 R CB -0.623 29.666 30.300 -0.017 0.000 0.865 214 R HN 0.494 nan 8.270 nan 0.000 0.469 215 S N -1.486 114.230 115.700 0.027 0.000 2.527 215 S HA -0.029 4.442 4.470 0.003 0.000 0.222 215 S C 1.339 175.954 174.600 0.024 0.000 0.985 215 S CA 0.504 58.719 58.200 0.025 0.000 0.921 215 S CB 0.150 63.369 63.200 0.032 0.000 0.772 215 S HN 0.185 nan 8.310 nan 0.000 0.529 216 V N -2.732 117.198 119.914 0.027 0.000 3.330 216 V HA 0.533 4.654 4.120 0.003 0.000 0.309 216 V C 0.085 176.196 176.094 0.029 0.000 1.481 216 V CA 0.196 62.512 62.300 0.027 0.000 1.068 216 V CB -0.166 31.675 31.823 0.031 0.000 0.935 216 V HN 0.397 nan 8.190 nan 0.000 0.453 217 T N 1.085 115.655 114.554 0.028 0.000 2.957 217 T HA 0.362 4.713 4.350 0.003 0.000 0.336 217 T C -1.140 173.574 174.700 0.023 0.000 1.462 217 T CA 0.363 62.481 62.100 0.030 0.000 1.073 217 T CB 2.031 70.925 68.868 0.044 0.000 1.319 217 T HN 0.509 nan 8.240 nan 0.000 0.485 218 D N 3.441 123.855 120.400 0.023 0.000 2.462 218 D HA 0.156 4.797 4.640 0.003 0.000 0.221 218 D C 0.537 176.851 176.300 0.023 0.000 1.173 218 D CA -0.288 53.721 54.000 0.015 0.000 0.831 218 D CB 0.039 40.846 40.800 0.011 0.000 1.001 218 D HN 0.417 nan 8.370 nan 0.000 0.499 219 L N 1.733 122.978 121.223 0.037 0.000 2.467 219 L HA 0.216 4.558 4.340 0.003 0.000 0.270 219 L C -1.713 175.185 176.870 0.047 0.000 1.205 219 L CA -1.361 53.509 54.840 0.051 0.000 0.828 219 L CB 0.273 42.376 42.059 0.073 0.000 1.101 219 L HN -0.121 nan 8.230 nan 0.000 0.479 220 P HA 0.205 nan 4.420 nan 0.000 0.272 220 P C -0.896 176.440 177.300 0.059 0.000 1.223 220 P CA 0.020 63.155 63.100 0.058 0.000 0.784 220 P CB 1.099 32.850 31.700 0.085 0.000 0.923 221 I N 0.681 121.276 120.570 0.041 0.000 2.545 221 I HA 0.507 4.679 4.170 0.003 0.000 0.292 221 I C -0.042 176.078 176.117 0.006 0.000 1.040 221 I CA -1.079 60.237 61.300 0.027 0.000 1.068 221 I CB 2.172 40.182 38.000 0.017 0.000 1.251 221 I HN 0.316 nan 8.210 nan 0.000 0.424 222 A N 5.945 128.753 122.820 -0.020 0.000 2.304 222 A HA 0.806 5.127 4.320 0.003 0.000 0.323 222 A C -0.575 176.967 177.584 -0.071 0.000 1.195 222 A CA -0.541 51.439 52.037 -0.094 0.000 0.826 222 A CB 1.239 20.147 19.000 -0.153 0.000 1.184 222 A HN 0.564 nan 8.150 nan 0.000 0.496 223 V N -0.228 119.647 119.914 -0.066 0.000 2.715 223 V HA 0.770 4.892 4.120 0.003 0.000 0.310 223 V C -0.983 175.062 176.094 -0.082 0.000 1.054 223 V CA -0.791 61.484 62.300 -0.040 0.000 0.928 223 V CB 1.941 33.787 31.823 0.039 0.000 1.007 223 V HN 0.766 nan 8.190 nan 0.000 0.437 224 D N 2.674 123.007 120.400 -0.111 0.000 2.505 224 D HA 0.674 5.316 4.640 0.003 0.000 0.250 224 D C 0.512 176.673 176.300 -0.232 0.000 1.164 224 D CA 0.052 53.965 54.000 -0.146 0.000 0.870 224 D CB 2.092 42.817 40.800 -0.124 0.000 1.160 224 D HN 0.815 nan 8.370 nan 0.000 0.549 225 A N 3.964 126.564 122.820 -0.367 0.000 2.132 225 A HA 0.018 4.339 4.320 0.003 0.000 0.213 225 A C 1.066 178.386 177.584 -0.439 0.000 1.154 225 A CA 0.135 51.790 52.037 -0.637 0.000 0.753 225 A CB -0.352 17.859 19.000 -1.315 0.000 0.826 225 A HN 0.650 nan 8.150 nan 0.000 0.469 226 N N 0.338 118.874 118.700 -0.272 0.000 2.669 226 N HA -0.237 4.504 4.740 0.003 0.000 0.266 226 N C 0.016 175.420 175.510 -0.177 0.000 1.024 226 N CA 1.260 54.200 53.050 -0.184 0.000 0.766 226 N CB -1.741 36.639 38.487 -0.178 0.000 0.898 226 N HN 0.685 nan 8.380 nan 0.000 0.548 227 Q N -3.203 116.509 119.800 -0.148 0.000 2.439 227 Q HA -0.251 4.091 4.340 0.003 0.000 0.247 227 Q C 1.318 177.244 176.000 -0.123 0.000 0.899 227 Q CA 1.260 57.009 55.803 -0.090 0.000 1.201 227 Q CB -1.781 26.931 28.738 -0.043 0.000 1.608 227 Q HN 0.697 nan 8.270 nan 0.000 0.563 228 G N -0.589 108.054 108.800 -0.262 0.000 2.448 228 G HA2 -0.126 3.835 3.960 0.003 0.000 0.218 228 G HA3 -0.126 3.835 3.960 0.003 0.000 0.218 228 G C -0.015 174.871 174.900 -0.025 0.000 1.135 228 G CA 0.128 45.088 45.100 -0.234 0.000 0.784 228 G HN 0.283 nan 8.290 nan 0.000 0.543 229 W N 0.969 122.305 121.300 0.060 0.000 2.283 229 W HA 0.625 5.287 4.660 0.003 0.000 0.317 229 W C 0.180 176.731 176.519 0.053 0.000 1.042 229 W CA -1.511 55.889 57.345 0.093 0.000 1.348 229 W CB 1.312 30.897 29.460 0.208 0.000 1.216 229 W HN -0.039 nan 8.180 nan 0.000 0.404 230 K N 0.800 121.327 120.400 0.212 0.000 2.305 230 K HA -0.077 4.244 4.320 0.003 0.000 0.199 230 K C 0.240 176.890 176.600 0.083 0.000 1.047 230 K CA 0.580 56.929 56.287 0.104 0.000 0.976 230 K CB 0.039 32.562 32.500 0.039 0.000 0.765 230 K HN 0.200 nan 8.250 nan 0.000 0.474 231 D N 0.006 120.466 120.400 0.100 0.000 2.313 231 D HA 0.102 4.744 4.640 0.003 0.000 0.239 231 D C 0.932 177.297 176.300 0.109 0.000 1.142 231 D CA -0.153 53.882 54.000 0.058 0.000 0.847 231 D CB 0.912 41.724 40.800 0.019 0.000 1.082 231 D HN -0.081 nan 8.370 nan 0.000 0.480 232 R N 2.687 123.200 120.500 0.021 0.000 2.083 232 R HA -0.237 4.105 4.340 0.003 0.000 0.237 232 R C 1.586 177.945 176.300 0.099 0.000 1.137 232 R CA 1.656 57.767 56.100 0.019 0.000 0.951 232 R CB 0.054 30.217 30.300 -0.229 0.000 0.851 232 R HN 0.474 nan 8.270 nan 0.000 0.434 233 Q N -0.612 119.207 119.800 0.031 0.000 2.079 233 Q HA -0.204 4.138 4.340 0.003 0.000 0.200 233 Q C 1.701 177.763 176.000 0.104 0.000 0.974 233 Q CA 1.795 57.671 55.803 0.121 0.000 0.840 233 Q CB -0.495 28.278 28.738 0.059 0.000 0.898 233 Q HN 0.500 nan 8.270 nan 0.000 0.430 234 Y N 0.048 120.309 120.300 -0.064 0.000 2.145 234 Y HA -0.197 4.355 4.550 0.002 0.000 0.286 234 Y C 2.004 177.734 175.900 -0.283 0.000 1.145 234 Y CA 1.865 59.855 58.100 -0.183 0.000 1.148 234 Y CB -0.734 37.593 38.460 -0.223 0.000 0.981 234 Y HN 0.180 nan 8.280 nan 0.000 0.507 235 A N 0.134 122.900 122.820 -0.090 0.000 1.865 235 A HA -0.239 4.083 4.320 0.003 0.000 0.217 235 A C 2.213 179.733 177.584 -0.106 0.000 1.191 235 A CA 2.006 53.985 52.037 -0.097 0.000 0.623 235 A CB -1.361 17.823 19.000 0.307 0.000 0.826 235 A HN 0.542 nan 8.150 nan 0.000 0.444 236 L N 0.066 121.320 121.223 0.052 0.000 2.017 236 L HA -0.156 4.185 4.340 0.003 0.000 0.208 236 L C 1.670 178.562 176.870 0.037 0.000 1.073 236 L CA 2.548 57.432 54.840 0.074 0.000 0.745 236 L CB -0.741 41.446 42.059 0.213 0.000 0.894 236 L HN 0.361 nan 8.230 nan 0.000 0.432 237 D N -0.885 119.504 120.400 -0.019 0.000 2.144 237 D HA -0.232 4.409 4.640 0.003 0.000 0.199 237 D C 2.131 178.350 176.300 -0.134 0.000 0.984 237 D CA 1.528 55.505 54.000 -0.039 0.000 0.834 237 D CB -0.159 40.569 40.800 -0.120 0.000 0.955 237 D HN 0.325 nan 8.370 nan 0.000 0.465 238 M N 0.333 119.675 119.600 -0.430 0.000 2.175 238 M HA -0.022 4.460 4.480 0.003 0.000 0.264 238 M C 1.869 178.111 176.300 -0.096 0.000 1.063 238 M CA 1.048 56.070 55.300 -0.463 0.000 1.119 238 M CB -0.274 31.632 32.600 -1.158 0.000 1.377 238 M HN -0.063 nan 8.290 nan 0.000 0.415 239 I N -0.951 119.562 120.570 -0.094 0.000 2.226 239 I HA -0.348 3.824 4.170 0.003 0.000 0.245 239 I C 2.305 178.404 176.117 -0.031 0.000 1.100 239 I CA 1.119 62.408 61.300 -0.017 0.000 1.374 239 I CB -0.795 37.167 38.000 -0.063 0.000 1.057 239 I HN 0.364 nan 8.210 nan 0.000 0.413 240 H N -1.081 118.004 119.070 0.024 0.000 2.387 240 H HA -0.234 4.323 4.556 0.003 0.000 0.299 240 H C 1.906 177.270 175.328 0.060 0.000 1.090 240 H CA 1.944 58.009 56.048 0.027 0.000 1.332 240 H CB -0.362 29.409 29.762 0.016 0.000 1.386 240 H HN 0.506 nan 8.280 nan 0.000 0.516 241 W N 1.629 122.946 121.300 0.028 0.000 2.381 241 W HA -0.123 4.538 4.660 0.002 0.000 0.301 241 W C 2.154 178.669 176.519 -0.006 0.000 1.205 241 W CA 0.944 58.282 57.345 -0.012 0.000 1.285 241 W CB -0.549 28.869 29.460 -0.070 0.000 1.133 241 W HN 0.018 nan 8.180 nan 0.000 0.521 242 L N 0.776 122.062 121.223 0.105 0.000 2.046 242 L HA -0.221 4.120 4.340 0.003 0.000 0.208 242 L C 2.506 179.300 176.870 -0.127 0.000 1.077 242 L CA 1.703 56.516 54.840 -0.045 0.000 0.747 242 L CB -1.037 41.098 42.059 0.128 0.000 0.896 242 L HN -0.101 nan 8.230 nan 0.000 0.432 243 K N 0.897 121.262 120.400 -0.059 0.000 2.063 243 K HA -0.261 4.060 4.320 0.003 0.000 0.208 243 K C 1.955 178.498 176.600 -0.095 0.000 1.048 243 K CA 1.761 58.018 56.287 -0.052 0.000 0.928 243 K CB -0.196 32.294 32.500 -0.017 0.000 0.713 243 K HN 0.302 nan 8.250 nan 0.000 0.442 244 E N -0.279 119.834 120.200 -0.146 0.000 2.204 244 E HA -0.134 4.218 4.350 0.003 0.000 0.194 244 E C 0.723 177.162 176.600 -0.267 0.000 0.989 244 E CA 0.826 57.116 56.400 -0.183 0.000 0.824 244 E CB 0.168 29.748 29.700 -0.199 0.000 0.756 244 E HN 0.072 nan 8.360 nan 0.000 0.477 245 K N -0.470 119.689 120.400 -0.403 0.000 2.476 245 K HA 0.095 4.417 4.320 0.003 0.000 0.196 245 K C 0.815 177.291 176.600 -0.208 0.000 1.025 245 K CA 0.702 56.750 56.287 -0.399 0.000 1.138 245 K CB 0.719 32.811 32.500 -0.680 0.000 0.860 245 K HN 0.304 nan 8.250 nan 0.000 0.515 246 G N 1.422 110.139 108.800 -0.139 0.000 2.141 246 G HA2 -0.241 3.720 3.960 0.003 0.000 0.242 246 G HA3 -0.241 3.720 3.960 0.003 0.000 0.242 246 G C -0.020 174.859 174.900 -0.035 0.000 0.982 246 G CA -0.347 44.713 45.100 -0.067 0.000 0.662 246 G HN 0.203 nan 8.290 nan 0.000 0.527 247 I N 0.842 121.384 120.570 -0.045 0.000 2.575 247 I HA 0.385 4.557 4.170 0.003 0.000 0.285 247 I C 1.637 177.761 176.117 0.012 0.000 1.085 247 I CA 0.343 61.638 61.300 -0.010 0.000 1.403 247 I CB 1.758 39.758 38.000 0.001 0.000 1.409 247 I HN 0.422 nan 8.210 nan 0.000 0.557 248 V N 3.717 123.649 119.914 0.031 0.000 3.528 248 V HA 0.482 4.603 4.120 0.003 0.000 0.294 248 V C 0.189 176.309 176.094 0.042 0.000 1.404 248 V CA -0.028 62.319 62.300 0.079 0.000 1.065 248 V CB 0.242 32.169 31.823 0.173 0.000 0.904 248 V HN 0.707 nan 8.190 nan 0.000 0.435 249 M N 0.800 120.355 119.600 -0.075 0.000 2.490 249 M HA 0.544 5.025 4.480 0.003 0.000 0.286 249 M C -2.793 173.455 176.300 -0.087 0.000 1.185 249 M CA -0.410 54.795 55.300 -0.159 0.000 0.912 249 M CB 2.736 34.894 32.600 -0.736 0.000 1.744 249 M HN 0.234 nan 8.290 nan 0.000 0.494 250 I N 2.521 123.106 120.570 0.025 0.000 2.545 250 I HA 0.508 4.680 4.170 0.003 0.000 0.292 250 I C -1.222 174.960 176.117 0.109 0.000 1.040 250 I CA -0.239 61.095 61.300 0.057 0.000 1.068 250 I CB 1.981 40.052 38.000 0.119 0.000 1.251 250 I HN 0.871 nan 8.210 nan 0.000 0.424 251 E N 5.488 125.713 120.200 0.041 0.000 2.199 251 E HA 0.228 4.580 4.350 0.003 0.000 0.269 251 E C -0.739 175.885 176.600 0.040 0.000 0.899 251 E CA -0.652 55.790 56.400 0.070 0.000 0.772 251 E CB 1.453 31.139 29.700 -0.024 0.000 1.155 251 E HN 0.583 nan 8.360 nan 0.000 0.408 252 Q N 3.676 123.559 119.800 0.139 0.000 2.417 252 Q HA -0.165 4.176 4.340 0.003 0.000 0.368 252 Q C -1.912 174.101 176.000 0.022 0.000 1.359 252 Q CA 0.692 56.579 55.803 0.139 0.000 1.122 252 Q CB -0.250 28.512 28.738 0.039 0.000 1.295 252 Q HN 0.492 nan 8.270 nan 0.000 0.337 253 P HA -0.186 nan 4.420 nan 0.000 0.217 253 P C 0.190 177.518 177.300 0.046 0.000 1.150 253 P CA 1.470 64.574 63.100 0.007 0.000 0.832 253 P CB 0.240 32.103 31.700 0.272 0.000 0.787 254 M N -1.935 117.731 119.600 0.110 0.000 2.727 254 M HA 0.491 4.972 4.480 0.003 0.000 0.300 254 M C -2.722 173.626 176.300 0.081 0.000 1.246 254 M CA -2.917 52.450 55.300 0.111 0.000 0.835 254 M CB 1.663 34.345 32.600 0.137 0.000 1.755 254 M HN -0.446 nan 8.290 nan 0.000 0.473 255 P HA 0.006 nan 4.420 nan 0.000 0.266 255 P C -0.291 177.055 177.300 0.077 0.000 1.195 255 P CA 0.090 63.221 63.100 0.051 0.000 0.768 255 P CB 0.347 32.068 31.700 0.036 0.000 0.838 256 K N 2.081 122.528 120.400 0.079 0.000 2.281 256 K HA -0.197 4.125 4.320 0.003 0.000 0.203 256 K C 0.820 177.468 176.600 0.081 0.000 1.046 256 K CA 1.657 58.005 56.287 0.101 0.000 0.938 256 K CB -0.323 32.223 32.500 0.076 0.000 0.737 256 K HN 0.234 nan 8.250 nan 0.000 0.458 257 E N 1.360 121.593 120.200 0.055 0.000 2.268 257 E HA -0.078 4.274 4.350 0.003 0.000 0.195 257 E C 0.421 177.043 176.600 0.037 0.000 0.995 257 E CA 0.906 57.330 56.400 0.040 0.000 0.836 257 E CB 0.093 29.810 29.700 0.027 0.000 0.763 257 E HN 0.442 nan 8.360 nan 0.000 0.491 258 Q N 0.440 120.265 119.800 0.042 0.000 2.936 258 Q HA 0.144 4.486 4.340 0.003 0.000 0.383 258 Q C 0.693 176.712 176.000 0.032 0.000 1.167 258 Q CA -0.258 55.562 55.803 0.029 0.000 1.038 258 Q CB 0.413 29.166 28.738 0.025 0.000 1.409 258 Q HN 0.140 nan 8.270 nan 0.000 0.448 259 L N 0.661 121.909 121.223 0.041 0.000 2.083 259 L HA -0.195 4.147 4.340 0.003 0.000 0.209 259 L C 1.410 178.281 176.870 0.002 0.000 1.083 259 L CA 1.997 56.859 54.840 0.036 0.000 0.752 259 L CB -0.027 42.072 42.059 0.067 0.000 0.899 259 L HN 0.368 nan 8.230 nan 0.000 0.433 260 D N -0.411 119.997 120.400 0.013 0.000 2.117 260 D HA -0.172 4.469 4.640 0.003 0.000 0.198 260 D C 1.647 177.971 176.300 0.040 0.000 0.982 260 D CA 1.399 55.411 54.000 0.021 0.000 0.828 260 D CB -0.079 40.729 40.800 0.013 0.000 0.967 260 D HN 0.422 nan 8.370 nan 0.000 0.464 261 D N 0.629 121.037 120.400 0.015 0.000 2.144 261 D HA -0.067 4.574 4.640 0.003 0.000 0.200 261 D C 2.333 178.691 176.300 0.096 0.000 0.978 261 D CA 0.320 54.336 54.000 0.028 0.000 0.833 261 D CB -0.190 40.600 40.800 -0.017 0.000 0.961 261 D HN 0.289 nan 8.370 nan 0.000 0.470 262 I N 1.179 121.750 120.570 0.002 0.000 2.226 262 I HA -0.249 3.922 4.170 0.003 0.000 0.245 262 I C 2.481 178.507 176.117 -0.153 0.000 1.100 262 I CA 1.000 62.230 61.300 -0.117 0.000 1.374 262 I CB -0.227 37.579 38.000 -0.322 0.000 1.057 262 I HN -0.078 nan 8.210 nan 0.000 0.413 263 A N 0.049 122.803 122.820 -0.110 0.000 1.933 263 A HA -0.272 4.049 4.320 0.003 0.000 0.218 263 A C 2.111 179.707 177.584 0.021 0.000 1.175 263 A CA 1.441 53.429 52.037 -0.081 0.000 0.628 263 A CB -1.187 17.795 19.000 -0.031 0.000 0.814 263 A HN 0.663 nan 8.150 nan 0.000 0.444 264 W N 0.505 121.754 121.300 -0.084 0.000 2.338 264 W HA -0.190 4.471 4.660 0.002 0.000 0.304 264 W C 1.991 178.481 176.519 -0.049 0.000 1.212 264 W CA 2.366 59.680 57.345 -0.051 0.000 1.264 264 W CB -0.205 29.236 29.460 -0.032 0.000 1.142 264 W HN 0.115 nan 8.180 nan 0.000 0.512 265 V N 0.149 120.211 119.914 0.247 0.000 2.270 265 V HA -0.321 3.800 4.120 0.003 0.000 0.245 265 V C 2.232 178.275 176.094 -0.086 0.000 1.043 265 V CA 2.487 64.843 62.300 0.094 0.000 1.014 265 V CB -1.437 30.491 31.823 0.176 0.000 0.645 265 V HN 0.179 nan 8.190 nan 0.000 0.447 266 T N -0.332 114.163 114.554 -0.097 0.000 2.759 266 T HA -0.293 4.058 4.350 0.003 0.000 0.269 266 T C 1.863 176.483 174.700 -0.133 0.000 1.042 266 T CA 1.686 63.711 62.100 -0.125 0.000 1.140 266 T CB -0.323 68.443 68.868 -0.170 0.000 0.864 266 T HN 0.545 nan 8.240 nan 0.000 0.455 267 Q N 0.429 120.136 119.800 -0.155 0.000 2.364 267 Q HA -0.051 4.291 4.340 0.003 0.000 0.209 267 Q C 1.846 177.731 176.000 -0.192 0.000 0.977 267 Q CA 0.972 56.677 55.803 -0.162 0.000 0.885 267 Q CB -0.030 28.603 28.738 -0.174 0.000 0.941 267 Q HN 0.603 nan 8.270 nan 0.000 0.464 268 Q N -0.809 118.846 119.800 -0.242 0.000 2.189 268 Q HA 0.173 4.515 4.340 0.003 0.000 0.223 268 Q C -0.234 175.668 176.000 -0.164 0.000 0.828 268 Q CA -0.257 55.414 55.803 -0.220 0.000 0.967 268 Q CB 1.307 29.834 28.738 -0.351 0.000 1.139 268 Q HN -0.033 nan 8.270 nan 0.000 0.497 269 S N 2.030 117.631 115.700 -0.166 0.000 2.523 269 S HA 0.190 4.662 4.470 0.003 0.000 0.275 269 S C -1.556 172.957 174.600 -0.146 0.000 1.281 269 S CA -1.417 56.671 58.200 -0.187 0.000 1.050 269 S CB 0.738 63.863 63.200 -0.124 0.000 0.937 269 S HN 0.106 nan 8.310 nan 0.000 0.492 270 P HA 0.195 nan 4.420 nan 0.000 0.245 270 P C -0.344 176.930 177.300 -0.043 0.000 1.206 270 P CA 0.287 63.335 63.100 -0.086 0.000 0.781 270 P CB 0.161 31.815 31.700 -0.077 0.000 0.994 271 L N 1.729 122.922 121.223 -0.051 0.000 2.342 271 L HA 0.493 4.834 4.340 0.003 0.000 0.271 271 L C -2.383 174.503 176.870 0.027 0.000 1.008 271 L CA -2.828 52.017 54.840 0.009 0.000 0.818 271 L CB 2.309 44.375 42.059 0.012 0.000 1.296 271 L HN -0.264 nan 8.230 nan 0.000 0.427 272 P HA 0.095 nan 4.420 nan 0.000 0.271 272 P C -0.972 176.372 177.300 0.073 0.000 1.216 272 P CA -0.161 62.974 63.100 0.059 0.000 0.771 272 P CB 1.338 33.156 31.700 0.197 0.000 0.864 273 V N 4.767 124.669 119.914 -0.020 0.000 2.357 273 V HA 0.340 4.461 4.120 0.003 0.000 0.284 273 V C 0.034 176.194 176.094 0.111 0.000 1.018 273 V CA -0.366 62.000 62.300 0.110 0.000 0.841 273 V CB 0.401 32.275 31.823 0.084 0.000 0.991 273 V HN 0.371 nan 8.190 nan 0.000 0.437 274 F N 2.637 122.693 119.950 0.177 0.000 2.422 274 F HA 0.737 5.266 4.527 0.003 0.000 0.333 274 F C 0.705 176.457 175.800 -0.080 0.000 1.095 274 F CA -0.525 57.522 58.000 0.079 0.000 1.038 274 F CB 1.625 40.619 39.000 -0.009 0.000 1.156 274 F HN 0.543 nan 8.300 nan 0.000 0.483 275 A N 2.169 124.752 122.820 -0.395 0.000 2.331 275 A HA 0.419 4.740 4.320 0.003 0.000 0.283 275 A C -0.098 177.293 177.584 -0.322 0.000 1.142 275 A CA -0.133 51.340 52.037 -0.940 0.000 0.812 275 A CB 0.769 18.794 19.000 -1.625 0.000 1.074 275 A HN 0.811 nan 8.150 nan 0.000 0.497 276 D N 0.558 120.832 120.400 -0.211 0.000 3.045 276 D HA 0.030 4.672 4.640 0.003 0.000 0.196 276 D C 1.214 177.470 176.300 -0.072 0.000 1.520 276 D CA 0.327 54.272 54.000 -0.092 0.000 1.466 276 D CB -0.154 40.623 40.800 -0.038 0.000 1.152 276 D HN 0.382 nan 8.370 nan 0.000 0.254 277 E N 0.318 120.497 120.200 -0.036 0.000 2.267 277 E HA 0.005 4.357 4.350 0.003 0.000 0.197 277 E C 1.794 178.386 176.600 -0.014 0.000 0.998 277 E CA 0.635 57.032 56.400 -0.005 0.000 0.830 277 E CB -0.196 29.514 29.700 0.016 0.000 0.751 277 E HN 0.048 nan 8.360 nan 0.000 0.491 278 S N -0.211 115.459 115.700 -0.050 0.000 2.555 278 S HA 0.099 4.570 4.470 0.003 0.000 0.230 278 S C 0.587 175.148 174.600 -0.065 0.000 0.978 278 S CA 0.223 58.403 58.200 -0.035 0.000 0.934 278 S CB -0.394 62.784 63.200 -0.037 0.000 0.766 278 S HN 0.308 nan 8.310 nan 0.000 0.533 279 L N -2.423 118.748 121.223 -0.086 0.000 2.540 279 L HA 0.538 4.880 4.340 0.003 0.000 0.256 279 L C -0.380 176.456 176.870 -0.056 0.000 1.001 279 L CA -0.840 53.957 54.840 -0.072 0.000 0.843 279 L CB 1.476 43.474 42.059 -0.102 0.000 1.436 279 L HN -0.286 nan 8.230 nan 0.000 0.410 280 Q N 0.277 120.047 119.800 -0.049 0.000 2.563 280 Q HA 0.413 4.755 4.340 0.003 0.000 0.236 280 Q C -0.107 175.861 176.000 -0.055 0.000 0.792 280 Q CA -0.293 55.482 55.803 -0.046 0.000 0.960 280 Q CB 1.444 30.157 28.738 -0.042 0.000 1.304 280 Q HN 0.636 nan 8.270 nan 0.000 0.566 281 R N -0.076 120.390 120.500 -0.057 0.000 2.960 281 R HA 0.283 4.625 4.340 0.003 0.000 0.249 281 R C 0.672 176.931 176.300 -0.068 0.000 1.192 281 R CA -0.604 55.458 56.100 -0.063 0.000 1.035 281 R CB 0.652 30.917 30.300 -0.059 0.000 1.234 281 R HN -0.052 nan 8.270 nan 0.000 0.493 282 L N 1.265 122.443 121.223 -0.074 0.000 2.043 282 L HA -0.099 4.243 4.340 0.003 0.000 0.212 282 L C 1.800 178.632 176.870 -0.063 0.000 1.075 282 L CA 2.439 57.231 54.840 -0.080 0.000 0.752 282 L CB -0.907 41.104 42.059 -0.080 0.000 0.891 282 L HN 0.926 nan 8.230 nan 0.000 0.432 283 G N -1.828 106.943 108.800 -0.049 0.000 2.708 283 G HA2 -0.161 3.801 3.960 0.003 0.000 0.210 283 G HA3 -0.161 3.801 3.960 0.003 0.000 0.210 283 G C 0.923 175.804 174.900 -0.032 0.000 1.141 283 G CA 0.706 45.784 45.100 -0.037 0.000 0.788 283 G HN 0.481 nan 8.290 nan 0.000 0.531 284 D N -0.264 120.113 120.400 -0.038 0.000 2.379 284 D HA 0.069 4.711 4.640 0.003 0.000 0.208 284 D C 2.420 178.700 176.300 -0.034 0.000 1.065 284 D CA -0.036 53.945 54.000 -0.031 0.000 0.848 284 D CB 0.643 41.421 40.800 -0.036 0.000 0.949 284 D HN 0.200 nan 8.370 nan 0.000 0.509 285 V N 1.728 121.615 119.914 -0.046 0.000 2.270 285 V HA -0.191 3.931 4.120 0.003 0.000 0.245 285 V C 2.700 178.778 176.094 -0.026 0.000 1.043 285 V CA 1.848 64.119 62.300 -0.049 0.000 1.014 285 V CB -0.826 30.955 31.823 -0.070 0.000 0.645 285 V HN 0.177 nan 8.190 nan 0.000 0.447 286 A N 0.334 123.140 122.820 -0.024 0.000 1.948 286 A HA -0.220 4.102 4.320 0.003 0.000 0.220 286 A C 2.336 179.925 177.584 0.008 0.000 1.177 286 A CA 2.319 54.350 52.037 -0.011 0.000 0.636 286 A CB -0.866 18.125 19.000 -0.014 0.000 0.815 286 A HN 0.645 nan 8.150 nan 0.000 0.449 287 A N -0.842 121.986 122.820 0.014 0.000 2.178 287 A HA 0.130 4.451 4.320 0.003 0.000 0.218 287 A C 1.873 179.495 177.584 0.063 0.000 1.157 287 A CA 1.214 53.270 52.037 0.032 0.000 0.689 287 A CB -0.463 18.555 19.000 0.029 0.000 0.787 287 A HN 0.504 nan 8.150 nan 0.000 0.465 288 L N -0.983 120.284 121.223 0.075 0.000 2.567 288 L HA 0.095 4.437 4.340 0.003 0.000 0.225 288 L C 1.120 178.077 176.870 0.145 0.000 1.119 288 L CA -0.083 54.853 54.840 0.161 0.000 0.871 288 L CB -0.219 41.927 42.059 0.146 0.000 1.036 288 L HN 0.288 nan 8.230 nan 0.000 0.459 289 K N 1.148 121.591 120.400 0.072 0.000 2.484 289 K HA 0.138 4.460 4.320 0.003 0.000 0.280 289 K C 1.119 177.744 176.600 0.041 0.000 1.013 289 K CA 0.993 57.308 56.287 0.047 0.000 1.029 289 K CB 0.359 32.872 32.500 0.021 0.000 0.902 289 K HN 0.205 nan 8.250 nan 0.000 0.481 290 G N 2.388 111.204 108.800 0.027 0.000 2.225 290 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 290 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 290 G C 0.601 175.491 174.900 -0.015 0.000 0.988 290 G CA 0.431 45.533 45.100 0.004 0.000 0.625 290 G HN 0.798 nan 8.290 nan 0.000 0.527 291 A N -1.299 121.520 122.820 -0.001 0.000 2.127 291 A HA 0.795 5.117 4.320 0.003 0.000 0.204 291 A C 0.401 177.799 177.584 -0.310 0.000 1.243 291 A CA 0.725 52.690 52.037 -0.121 0.000 0.887 291 A CB 0.480 19.439 19.000 -0.068 0.000 0.933 291 A HN 0.607 nan 8.150 nan 0.000 0.479 292 F N -1.790 118.135 119.950 -0.041 0.000 2.588 292 F HA 0.412 4.940 4.527 0.003 0.000 0.314 292 F C 1.376 177.092 175.800 -0.141 0.000 1.069 292 F CA -0.353 57.598 58.000 -0.082 0.000 0.931 292 F CB 1.990 40.947 39.000 -0.073 0.000 1.260 292 F HN -0.111 nan 8.300 nan 0.000 0.465 293 T N 0.320 114.864 114.554 -0.016 0.000 2.942 293 T HA 0.283 4.635 4.350 0.003 0.000 0.265 293 T C 0.626 175.143 174.700 -0.306 0.000 1.062 293 T CA 1.125 63.117 62.100 -0.179 0.000 1.139 293 T CB -0.057 68.649 68.868 -0.270 0.000 0.883 293 T HN 0.782 nan 8.240 nan 0.000 0.468 294 G N 0.491 108.996 108.800 -0.492 0.000 2.645 294 G HA2 0.634 4.596 3.960 0.003 0.000 0.292 294 G HA3 0.634 4.596 3.960 0.003 0.000 0.292 294 G C -1.782 173.034 174.900 -0.141 0.000 1.415 294 G CA -0.998 43.850 45.100 -0.420 0.000 0.785 294 G HN 0.400 nan 8.290 nan 0.000 0.483 295 I N -1.925 118.714 120.570 0.116 0.000 2.740 295 I HA 0.721 4.892 4.170 0.003 0.000 0.303 295 I C -1.201 175.052 176.117 0.226 0.000 1.044 295 I CA -1.217 60.136 61.300 0.087 0.000 1.064 295 I CB 2.542 40.524 38.000 -0.030 0.000 1.249 295 I HN 0.330 nan 8.210 nan 0.000 0.433 296 N N 4.654 123.414 118.700 0.099 0.000 2.408 296 N HA 0.561 5.303 4.740 0.003 0.000 0.280 296 N C -1.374 174.157 175.510 0.034 0.000 1.002 296 N CA -0.507 52.584 53.050 0.069 0.000 0.907 296 N CB 1.406 39.905 38.487 0.020 0.000 1.161 296 N HN 0.689 nan 8.380 nan 0.000 0.488 297 I N 2.530 123.140 120.570 0.067 0.000 2.377 297 I HA 0.356 4.528 4.170 0.003 0.000 0.293 297 I C 0.014 176.192 176.117 0.102 0.000 0.987 297 I CA -0.627 60.712 61.300 0.065 0.000 1.185 297 I CB 1.401 39.446 38.000 0.075 0.000 1.341 297 I HN 0.226 nan 8.210 nan 0.000 0.455 298 K N 5.970 126.408 120.400 0.063 0.000 2.471 298 K HA 0.432 4.753 4.320 0.003 0.000 0.252 298 K C 0.443 177.070 176.600 0.044 0.000 0.938 298 K CA -0.710 55.614 56.287 0.061 0.000 0.796 298 K CB 2.635 35.153 32.500 0.030 0.000 1.161 298 K HN 0.522 nan 8.250 nan 0.000 0.425 299 L N 1.647 122.908 121.223 0.062 0.000 2.043 299 L HA -0.217 4.124 4.340 0.003 0.000 0.212 299 L C 1.847 178.705 176.870 -0.020 0.000 1.075 299 L CA 1.311 56.169 54.840 0.030 0.000 0.752 299 L CB -0.327 41.753 42.059 0.035 0.000 0.891 299 L HN 0.712 nan 8.230 nan 0.000 0.432 300 M N -0.409 119.175 119.600 -0.028 0.000 2.460 300 M HA -0.131 4.351 4.480 0.003 0.000 0.263 300 M C 1.912 178.171 176.300 -0.069 0.000 1.071 300 M CA 1.519 56.784 55.300 -0.058 0.000 1.096 300 M CB -0.805 31.759 32.600 -0.060 0.000 1.408 300 M HN 0.238 nan 8.290 nan 0.000 0.463 301 K N -0.585 119.785 120.400 -0.049 0.000 2.276 301 K HA 0.029 4.351 4.320 0.003 0.000 0.198 301 K C 1.811 178.373 176.600 -0.063 0.000 1.052 301 K CA 0.998 57.253 56.287 -0.054 0.000 0.984 301 K CB 0.195 32.675 32.500 -0.033 0.000 0.836 301 K HN 0.504 nan 8.250 nan 0.000 0.490 302 C N 0.178 119.444 119.300 -0.056 0.000 2.906 302 C HA 0.228 4.690 4.460 0.003 0.000 0.274 302 C C 1.089 176.034 174.990 -0.075 0.000 1.257 302 C CA 0.158 59.137 59.018 -0.066 0.000 1.695 302 C CB -0.737 26.965 27.740 -0.064 0.000 1.958 302 C HN 0.617 nan 8.230 nan 0.000 0.619 303 T N -3.459 111.045 114.554 -0.083 0.000 5.393 303 T HA 0.122 4.473 4.350 0.003 0.000 0.267 303 T C 1.037 175.695 174.700 -0.069 0.000 2.207 303 T CA 1.274 63.319 62.100 -0.091 0.000 3.771 303 T CB -2.262 66.551 68.868 -0.092 0.000 0.494 303 T HN 2.942 nan 8.240 nan 0.000 1.125 304 G N 0.373 109.137 108.800 -0.060 0.000 2.373 304 G HA2 0.184 4.145 3.960 0.003 0.000 0.634 304 G HA3 0.184 4.145 3.960 0.003 0.000 0.634 304 G C 0.402 175.253 174.900 -0.082 0.000 1.267 304 G CA 0.051 45.114 45.100 -0.062 0.000 1.008 304 G HN 0.652 nan 8.290 nan 0.000 0.497 305 M N -0.401 119.092 119.600 -0.178 0.000 2.117 305 M HA -0.032 4.450 4.480 0.003 0.000 0.262 305 M C 2.636 178.826 176.300 -0.184 0.000 1.065 305 M CA 2.070 57.234 55.300 -0.226 0.000 1.114 305 M CB -0.213 32.005 32.600 -0.636 0.000 1.361 305 M HN 0.592 nan 8.290 nan 0.000 0.408 306 R N 0.565 120.969 120.500 -0.160 0.000 2.073 306 R HA -0.203 4.139 4.340 0.003 0.000 0.234 306 R C 2.060 178.367 176.300 0.012 0.000 1.134 306 R CA 2.006 58.146 56.100 0.067 0.000 0.952 306 R CB -0.138 30.272 30.300 0.184 0.000 0.850 306 R HN 0.401 nan 8.270 nan 0.000 0.433 307 E N -0.347 119.829 120.200 -0.041 0.000 2.152 307 E HA -0.131 4.221 4.350 0.003 0.000 0.192 307 E C 1.730 178.239 176.600 -0.152 0.000 0.983 307 E CA 1.024 57.377 56.400 -0.079 0.000 0.818 307 E CB -0.054 29.604 29.700 -0.071 0.000 0.758 307 E HN 0.459 nan 8.360 nan 0.000 0.467 308 A N 1.336 124.042 122.820 -0.191 0.000 1.883 308 A HA -0.213 4.109 4.320 0.003 0.000 0.217 308 A C 2.095 179.373 177.584 -0.510 0.000 1.186 308 A CA 1.354 53.177 52.037 -0.357 0.000 0.624 308 A CB -1.366 17.387 19.000 -0.412 0.000 0.822 308 A HN 0.731 nan 8.150 nan 0.000 0.444 309 W N 0.722 121.582 121.300 -0.733 0.000 2.402 309 W HA -0.146 4.515 4.660 0.003 0.000 0.286 309 W C 1.837 178.054 176.519 -0.504 0.000 1.221 309 W CA 1.528 58.380 57.345 -0.821 0.000 1.257 309 W CB -0.005 28.878 29.460 -0.961 0.000 1.120 309 W HN 0.337 nan 8.180 nan 0.000 0.551 310 K N -0.088 120.119 120.400 -0.322 0.000 2.148 310 K HA -0.165 4.157 4.320 0.003 0.000 0.204 310 K C 2.043 178.431 176.600 -0.354 0.000 1.050 310 K CA 1.570 57.663 56.287 -0.323 0.000 0.942 310 K CB -0.371 32.030 32.500 -0.165 0.000 0.724 310 K HN 0.221 nan 8.250 nan 0.000 0.446 311 M N 0.341 119.743 119.600 -0.330 0.000 2.175 311 M HA -0.142 4.339 4.480 0.003 0.000 0.264 311 M C 2.134 178.206 176.300 -0.380 0.000 1.063 311 M CA 1.138 56.263 55.300 -0.292 0.000 1.119 311 M CB -0.104 32.356 32.600 -0.233 0.000 1.377 311 M HN -0.076 nan 8.290 nan 0.000 0.415 312 V N -0.032 119.557 119.914 -0.541 0.000 2.295 312 V HA -0.244 3.878 4.120 0.003 0.000 0.246 312 V C 2.302 177.952 176.094 -0.740 0.000 1.049 312 V CA 2.265 64.154 62.300 -0.686 0.000 1.024 312 V CB -1.038 30.304 31.823 -0.802 0.000 0.648 312 V HN 0.487 nan 8.190 nan 0.000 0.447 313 T N 0.581 114.680 114.554 -0.758 0.000 2.708 313 T HA -0.198 4.154 4.350 0.003 0.000 0.266 313 T C 1.885 176.401 174.700 -0.308 0.000 1.037 313 T CA 1.909 63.681 62.100 -0.547 0.000 1.146 313 T CB -0.356 68.174 68.868 -0.563 0.000 0.865 313 T HN 0.296 nan 8.240 nan 0.000 0.435 314 L N 1.492 122.547 121.223 -0.281 0.000 2.017 314 L HA 0.109 4.450 4.340 0.003 0.000 0.208 314 L C 2.636 179.428 176.870 -0.131 0.000 1.073 314 L CA 1.976 56.713 54.840 -0.173 0.000 0.745 314 L CB -1.203 40.763 42.059 -0.155 0.000 0.894 314 L HN 0.216 nan 8.230 nan 0.000 0.432 315 A N -1.187 121.532 122.820 -0.168 0.000 1.865 315 A HA -0.290 4.032 4.320 0.003 0.000 0.217 315 A C 2.220 179.804 177.584 0.001 0.000 1.191 315 A CA 2.086 54.064 52.037 -0.099 0.000 0.623 315 A CB -1.247 17.671 19.000 -0.137 0.000 0.826 315 A HN 0.734 nan 8.150 nan 0.000 0.444 316 H N -0.968 118.039 119.070 -0.104 0.000 2.321 316 H HA -0.044 4.514 4.556 0.003 0.000 0.300 316 H C 2.505 177.788 175.328 -0.076 0.000 1.087 316 H CA 0.723 56.721 56.048 -0.084 0.000 1.319 316 H CB -0.020 29.675 29.762 -0.111 0.000 1.379 316 H HN 0.568 nan 8.280 nan 0.000 0.501 317 A N 0.871 123.714 122.820 0.038 0.000 2.024 317 A HA -0.121 4.201 4.320 0.003 0.000 0.220 317 A C 2.056 179.636 177.584 -0.007 0.000 1.164 317 A CA 1.115 53.148 52.037 -0.007 0.000 0.643 317 A CB -0.451 18.524 19.000 -0.042 0.000 0.806 317 A HN 0.324 nan 8.150 nan 0.000 0.451 318 L N -1.272 119.948 121.223 -0.004 0.000 2.611 318 L HA 0.235 4.576 4.340 0.003 0.000 0.229 318 L C 1.520 178.393 176.870 0.005 0.000 1.137 318 L CA 0.405 55.242 54.840 -0.005 0.000 0.901 318 L CB -0.172 41.879 42.059 -0.013 0.000 1.098 318 L HN 0.554 nan 8.230 nan 0.000 0.456 319 G N 0.358 109.167 108.800 0.016 0.000 2.143 319 G HA2 -0.299 3.662 3.960 0.003 0.000 0.248 319 G HA3 -0.299 3.662 3.960 0.003 0.000 0.248 319 G C 0.174 175.087 174.900 0.022 0.000 0.991 319 G CA 0.147 45.254 45.100 0.011 0.000 0.689 319 G HN 0.292 nan 8.290 nan 0.000 0.522 320 M N -0.083 119.544 119.600 0.046 0.000 2.478 320 M HA 0.605 5.087 4.480 0.003 0.000 0.327 320 M C 0.794 177.165 176.300 0.118 0.000 1.187 320 M CA -0.928 54.394 55.300 0.038 0.000 1.022 320 M CB 1.130 33.738 32.600 0.012 0.000 1.629 320 M HN -0.011 nan 8.290 nan 0.000 0.461 321 R N 0.781 121.327 120.500 0.077 0.000 2.546 321 R HA 0.737 5.079 4.340 0.003 0.000 0.266 321 R C -0.925 175.573 176.300 0.331 0.000 1.086 321 R CA -0.674 55.565 56.100 0.232 0.000 1.160 321 R CB 0.620 31.059 30.300 0.232 0.000 1.138 321 R HN 0.501 nan 8.270 nan 0.000 0.567 322 V N 1.779 121.971 119.914 0.464 0.000 2.789 322 V HA 0.546 4.667 4.120 0.003 0.000 0.311 322 V C -0.094 176.225 176.094 0.374 0.000 1.073 322 V CA -0.831 61.686 62.300 0.362 0.000 0.921 322 V CB 1.960 33.833 31.823 0.084 0.000 1.009 322 V HN 0.792 nan 8.190 nan 0.000 0.426 323 M N 3.635 123.380 119.600 0.242 0.000 2.593 323 M HA 0.949 5.430 4.480 0.003 0.000 0.290 323 M C -1.919 174.444 176.300 0.105 0.000 1.244 323 M CA -0.850 54.489 55.300 0.065 0.000 0.857 323 M CB 2.437 34.856 32.600 -0.301 0.000 1.738 323 M HN 0.409 nan 8.290 nan 0.000 0.461 324 V N 1.113 121.080 119.914 0.088 0.000 2.735 324 V HA 0.984 5.105 4.120 0.003 0.000 0.310 324 V C -0.397 175.719 176.094 0.036 0.000 1.061 324 V CA 0.133 62.497 62.300 0.107 0.000 0.913 324 V CB 1.949 33.829 31.823 0.096 0.000 1.005 324 V HN 1.126 nan 8.190 nan 0.000 0.428 325 G N 3.426 112.250 108.800 0.040 0.000 3.211 325 G HA2 0.833 4.795 3.960 0.003 0.000 0.262 325 G HA3 0.833 4.795 3.960 0.003 0.000 0.262 325 G C -0.640 174.273 174.900 0.021 0.000 1.352 325 G CA -0.170 44.942 45.100 0.020 0.000 1.004 325 G HN 1.693 nan 8.290 nan 0.000 0.559 326 C N -2.226 117.088 119.300 0.022 0.000 3.306 326 C HA 0.840 5.302 4.460 0.003 0.000 0.335 326 C C -0.528 174.476 174.990 0.023 0.000 1.382 326 C CA -1.118 57.908 59.018 0.014 0.000 1.254 326 C CB 0.846 28.585 27.740 -0.002 0.000 1.555 326 C HN 0.723 nan 8.230 nan 0.000 0.463 327 M N 1.893 121.492 119.600 -0.000 0.000 2.792 327 M HA 0.477 4.958 4.480 0.003 0.000 0.294 327 M C 0.576 176.827 176.300 -0.081 0.000 1.215 327 M CA -0.125 55.169 55.300 -0.011 0.000 0.883 327 M CB 1.057 33.640 32.600 -0.027 0.000 1.620 327 M HN 0.997 nan 8.290 nan 0.000 0.511 328 T N -0.224 114.224 114.554 -0.177 0.000 2.817 328 T HA 0.395 4.746 4.350 0.003 0.000 0.295 328 T C -0.259 174.378 174.700 -0.105 0.000 0.958 328 T CA -0.202 61.757 62.100 -0.235 0.000 1.157 328 T CB 0.016 68.663 68.868 -0.368 0.000 0.898 328 T HN 0.566 nan 8.240 nan 0.000 0.536 329 E N 1.245 121.411 120.200 -0.057 0.000 2.433 329 E HA 0.488 4.840 4.350 0.003 0.000 0.278 329 E C -0.023 176.598 176.600 0.035 0.000 0.976 329 E CA -1.173 55.224 56.400 -0.005 0.000 0.793 329 E CB 1.840 31.533 29.700 -0.010 0.000 1.311 329 E HN 0.821 nan 8.360 nan 0.000 0.460 330 T N -1.840 112.763 114.554 0.081 0.000 2.732 330 T HA 0.141 4.493 4.350 0.003 0.000 0.287 330 T C 0.950 175.710 174.700 0.100 0.000 0.993 330 T CA -0.465 61.715 62.100 0.133 0.000 0.966 330 T CB 1.010 70.016 68.868 0.230 0.000 1.047 330 T HN 0.241 nan 8.240 nan 0.000 0.527 331 S N -0.498 115.286 115.700 0.141 0.000 2.547 331 S HA -0.069 4.403 4.470 0.003 0.000 0.235 331 S C 2.078 176.649 174.600 -0.047 0.000 0.980 331 S CA 0.551 58.794 58.200 0.072 0.000 0.941 331 S CB -1.088 62.181 63.200 0.115 0.000 0.763 331 S HN 0.785 nan 8.310 nan 0.000 0.532 332 C N 1.996 121.215 119.300 -0.134 0.000 2.491 332 C HA -0.010 4.452 4.460 0.003 0.000 0.283 332 C C 2.928 177.812 174.990 -0.176 0.000 1.238 332 C CA 1.093 59.880 59.018 -0.385 0.000 1.735 332 C CB -1.396 26.046 27.740 -0.497 0.000 2.080 332 C HN 0.579 nan 8.230 nan 0.000 0.463 333 A N 0.535 123.298 122.820 -0.095 0.000 1.972 333 A HA -0.004 4.318 4.320 0.003 0.000 0.219 333 A C 2.100 179.652 177.584 -0.052 0.000 1.169 333 A CA 1.795 53.795 52.037 -0.062 0.000 0.635 333 A CB -0.582 18.396 19.000 -0.037 0.000 0.810 333 A HN 0.642 nan 8.150 nan 0.000 0.446 334 I N 0.180 120.726 120.570 -0.041 0.000 2.179 334 I HA -0.154 4.017 4.170 0.003 0.000 0.242 334 I C 2.505 178.590 176.117 -0.053 0.000 1.088 334 I CA 1.699 62.977 61.300 -0.036 0.000 1.357 334 I CB -1.523 36.472 38.000 -0.007 0.000 1.051 334 I HN 0.223 nan 8.210 nan 0.000 0.409 335 S N 1.082 116.751 115.700 -0.051 0.000 2.383 335 S HA -0.072 4.399 4.470 0.003 0.000 0.227 335 S C 2.251 176.823 174.600 -0.046 0.000 1.026 335 S CA 1.147 59.321 58.200 -0.044 0.000 0.981 335 S CB -0.262 62.911 63.200 -0.044 0.000 0.818 335 S HN 0.534 nan 8.310 nan 0.000 0.472 336 A N 1.751 124.536 122.820 -0.059 0.000 1.877 336 A HA 0.060 4.382 4.320 0.003 0.000 0.216 336 A C 2.366 179.931 177.584 -0.032 0.000 1.186 336 A CA 1.765 53.777 52.037 -0.042 0.000 0.620 336 A CB -1.119 17.845 19.000 -0.060 0.000 0.822 336 A HN 0.524 nan 8.150 nan 0.000 0.443 337 A N -0.778 121.984 122.820 -0.097 0.000 1.969 337 A HA -0.012 4.310 4.320 0.003 0.000 0.218 337 A C 2.347 179.580 177.584 -0.585 0.000 1.169 337 A CA 1.823 53.680 52.037 -0.300 0.000 0.635 337 A CB -0.754 18.128 19.000 -0.197 0.000 0.810 337 A HN 0.440 nan 8.150 nan 0.000 0.445 338 S N 0.025 115.560 115.700 -0.276 0.000 2.442 338 S HA -0.145 4.326 4.470 0.003 0.000 0.236 338 S C 1.923 176.442 174.600 -0.134 0.000 1.007 338 S CA 1.057 59.128 58.200 -0.215 0.000 0.965 338 S CB -0.252 62.890 63.200 -0.096 0.000 0.773 338 S HN 0.573 nan 8.310 nan 0.000 0.504 339 Q N 0.524 120.313 119.800 -0.019 0.000 2.234 339 Q HA -0.096 4.246 4.340 0.003 0.000 0.206 339 Q C 1.423 177.664 176.000 0.402 0.000 0.980 339 Q CA 1.013 56.952 55.803 0.227 0.000 0.869 339 Q CB -0.352 28.540 28.738 0.258 0.000 0.912 339 Q HN 0.885 nan 8.270 nan 0.000 0.436 340 F N -1.428 118.700 119.950 0.297 0.000 2.654 340 F HA 0.328 4.856 4.527 0.003 0.000 0.303 340 F C 1.631 177.520 175.800 0.148 0.000 1.099 340 F CA 0.131 58.214 58.000 0.139 0.000 1.270 340 F CB -0.517 38.418 39.000 -0.108 0.000 1.024 340 F HN -0.110 nan 8.300 nan 0.000 0.548 341 S N 0.213 115.867 115.700 -0.077 0.000 2.442 341 S HA -0.030 4.441 4.470 0.003 0.000 0.236 341 S C -0.816 173.838 174.600 0.090 0.000 1.007 341 S CA 0.540 58.722 58.200 -0.030 0.000 0.965 341 S CB -1.641 61.493 63.200 -0.110 0.000 0.773 341 S HN 0.280 nan 8.310 nan 0.000 0.504 342 P HA 0.162 nan 4.420 nan 0.000 0.228 342 P C 1.025 178.438 177.300 0.188 0.000 1.151 342 P CA 1.300 64.470 63.100 0.118 0.000 0.770 342 P CB -0.181 31.587 31.700 0.114 0.000 0.786 343 A N -1.128 121.868 122.820 0.293 0.000 2.308 343 A HA 0.206 4.528 4.320 0.003 0.000 0.217 343 A C 0.893 178.676 177.584 0.331 0.000 1.216 343 A CA 0.067 52.323 52.037 0.365 0.000 0.864 343 A CB -0.527 18.797 19.000 0.539 0.000 0.902 343 A HN 0.144 nan 8.150 nan 0.000 0.499 344 V N -3.197 116.866 119.914 0.248 0.000 2.973 344 V HA 0.523 4.644 4.120 0.003 0.000 0.314 344 V C 0.316 176.470 176.094 0.099 0.000 1.066 344 V CA -0.378 62.046 62.300 0.207 0.000 1.021 344 V CB 1.369 33.304 31.823 0.186 0.000 1.076 344 V HN 0.135 nan 8.190 nan 0.000 0.462 345 D N 0.736 121.188 120.400 0.087 0.000 2.216 345 D HA 0.249 4.891 4.640 0.003 0.000 0.208 345 D C -0.138 175.845 176.300 -0.530 0.000 0.960 345 D CA 1.488 55.400 54.000 -0.148 0.000 0.861 345 D CB 0.074 40.906 40.800 0.052 0.000 0.985 345 D HN 0.548 nan 8.370 nan 0.000 0.493 346 F N -0.548 119.371 119.950 -0.051 0.000 2.599 346 F HA 0.675 5.203 4.527 0.003 0.000 0.311 346 F C -0.567 175.177 175.800 -0.093 0.000 1.076 346 F CA -1.336 56.597 58.000 -0.112 0.000 0.937 346 F CB 2.043 40.880 39.000 -0.273 0.000 1.282 346 F HN -0.293 nan 8.300 nan 0.000 0.460 347 A N 1.275 124.172 122.820 0.129 0.000 2.459 347 A HA 0.581 4.902 4.320 0.003 0.000 0.296 347 A C -1.946 175.671 177.584 0.054 0.000 1.039 347 A CA -0.549 51.523 52.037 0.059 0.000 0.698 347 A CB 1.451 20.467 19.000 0.027 0.000 1.261 347 A HN 0.667 nan 8.150 nan 0.000 0.405 348 D N 2.460 122.875 120.400 0.024 0.000 2.458 348 D HA 0.497 5.139 4.640 0.003 0.000 0.258 348 D C -0.887 175.425 176.300 0.019 0.000 1.134 348 D CA 0.116 54.126 54.000 0.018 0.000 0.915 348 D CB 0.221 41.018 40.800 -0.006 0.000 1.028 348 D HN 0.335 nan 8.370 nan 0.000 0.508 349 L N 3.301 124.546 121.223 0.036 0.000 2.784 349 L HA 0.322 4.664 4.340 0.003 0.000 0.241 349 L C 0.060 176.972 176.870 0.069 0.000 1.352 349 L CA -0.257 54.600 54.840 0.029 0.000 0.911 349 L CB 0.719 42.778 42.059 0.000 0.000 1.227 349 L HN 0.253 nan 8.230 nan 0.000 0.501 350 D N -1.461 118.985 120.400 0.077 0.000 2.479 350 D HA 0.047 4.689 4.640 0.003 0.000 0.218 350 D C 1.539 177.890 176.300 0.085 0.000 1.177 350 D CA 0.135 54.217 54.000 0.136 0.000 0.830 350 D CB 0.477 41.395 40.800 0.197 0.000 1.014 350 D HN 0.228 nan 8.370 nan 0.000 0.503 351 G N 2.412 111.228 108.800 0.025 0.000 2.505 351 G HA2 -0.380 3.581 3.960 0.003 0.000 0.220 351 G HA3 -0.380 3.581 3.960 0.003 0.000 0.220 351 G C 1.463 176.358 174.900 -0.009 0.000 1.145 351 G CA 1.272 46.356 45.100 -0.026 0.000 0.761 351 G HN 0.495 nan 8.290 nan 0.000 0.571 352 N N 0.983 119.705 118.700 0.035 0.000 2.396 352 N HA -0.024 4.717 4.740 0.003 0.000 0.180 352 N C 2.093 177.648 175.510 0.075 0.000 1.028 352 N CA 0.702 53.784 53.050 0.053 0.000 0.893 352 N CB -0.501 38.026 38.487 0.067 0.000 0.967 352 N HN 0.399 nan 8.380 nan 0.000 0.440 353 L N 0.266 121.560 121.223 0.118 0.000 2.376 353 L HA 0.079 4.421 4.340 0.003 0.000 0.219 353 L C 1.920 178.889 176.870 0.166 0.000 1.133 353 L CA 0.472 55.417 54.840 0.176 0.000 0.816 353 L CB -0.247 41.997 42.059 0.307 0.000 0.933 353 L HN 0.081 nan 8.230 nan 0.000 0.449 354 L N 0.257 121.532 121.223 0.086 0.000 2.558 354 L HA 0.181 4.522 4.340 0.003 0.000 0.225 354 L C 0.824 177.679 176.870 -0.025 0.000 1.128 354 L CA 0.029 54.885 54.840 0.026 0.000 0.868 354 L CB -0.073 41.922 42.059 -0.108 0.000 1.006 354 L HN 0.253 nan 8.230 nan 0.000 0.454 355 I N -3.968 116.597 120.570 -0.010 0.000 2.648 355 I HA 0.363 4.535 4.170 0.003 0.000 0.304 355 I C 0.991 177.108 176.117 -0.001 0.000 1.009 355 I CA -0.501 60.787 61.300 -0.020 0.000 1.114 355 I CB 1.974 39.970 38.000 -0.007 0.000 1.293 355 I HN -0.086 nan 8.210 nan 0.000 0.449 356 S N 1.113 116.803 115.700 -0.016 0.000 2.540 356 S HA 0.094 4.566 4.470 0.003 0.000 0.218 356 S C 0.493 175.101 174.600 0.012 0.000 0.977 356 S CA -0.120 58.075 58.200 -0.009 0.000 0.918 356 S CB -0.604 62.576 63.200 -0.034 0.000 0.806 356 S HN 0.864 nan 8.310 nan 0.000 0.496 357 N N 1.143 119.863 118.700 0.033 0.000 2.644 357 N HA 0.194 4.936 4.740 0.003 0.000 0.313 357 N C -1.277 174.335 175.510 0.171 0.000 1.863 357 N CA -0.410 52.691 53.050 0.085 0.000 0.918 357 N CB 0.030 38.545 38.487 0.048 0.000 1.320 357 N HN 0.082 nan 8.380 nan 0.000 0.490 358 D N 0.958 121.420 120.400 0.104 0.000 2.414 358 D HA 0.131 4.772 4.640 0.003 0.000 0.242 358 D C 0.722 177.028 176.300 0.010 0.000 1.129 358 D CA 0.057 54.114 54.000 0.096 0.000 0.885 358 D CB 1.196 42.042 40.800 0.075 0.000 1.198 358 D HN 0.283 nan 8.370 nan 0.000 0.437 359 R N 1.851 122.284 120.500 -0.112 0.000 2.335 359 R HA 0.185 4.527 4.340 0.003 0.000 0.210 359 R C -0.165 175.700 176.300 -0.725 0.000 0.892 359 R CA -0.032 55.782 56.100 -0.478 0.000 1.048 359 R CB 0.521 30.312 30.300 -0.848 0.000 1.067 359 R HN 0.287 nan 8.270 nan 0.000 0.524 360 F N 0.355 120.244 119.950 -0.102 0.000 2.593 360 F HA 0.403 4.932 4.527 0.003 0.000 0.320 360 F C -0.115 175.651 175.800 -0.057 0.000 1.060 360 F CA -1.181 56.753 58.000 -0.110 0.000 0.940 360 F CB 1.584 40.504 39.000 -0.133 0.000 1.268 360 F HN -0.390 nan 8.300 nan 0.000 0.475 361 K N 0.898 121.394 120.400 0.160 0.000 2.425 361 K HA 0.694 5.015 4.320 0.003 0.000 0.259 361 K C -0.328 176.326 176.600 0.089 0.000 0.978 361 K CA -0.250 56.091 56.287 0.090 0.000 0.883 361 K CB 0.986 33.516 32.500 0.051 0.000 1.110 361 K HN 0.877 nan 8.250 nan 0.000 0.436 362 G N 2.026 110.867 108.800 0.068 0.000 3.377 362 G HA2 0.273 4.235 3.960 0.003 0.000 0.182 362 G HA3 0.273 4.235 3.960 0.003 0.000 0.182 362 G C -0.370 174.547 174.900 0.028 0.000 1.166 362 G CA -0.159 44.965 45.100 0.041 0.000 0.771 362 G HN 0.502 nan 8.290 nan 0.000 0.701 363 V N -0.177 119.748 119.914 0.018 0.000 2.901 363 V HA 0.438 4.559 4.120 0.003 0.000 0.307 363 V C -0.430 175.673 176.094 0.016 0.000 1.084 363 V CA -0.243 62.063 62.300 0.010 0.000 1.184 363 V CB 0.660 32.482 31.823 -0.002 0.000 0.941 363 V HN 0.614 nan 8.190 nan 0.000 0.493 364 E N 2.783 122.987 120.200 0.006 0.000 2.320 364 E HA 0.634 4.985 4.350 0.003 0.000 0.264 364 E C -1.398 175.200 176.600 -0.003 0.000 0.923 364 E CA -1.031 55.372 56.400 0.005 0.000 0.796 364 E CB 2.509 32.206 29.700 -0.005 0.000 1.262 364 E HN 0.548 nan 8.360 nan 0.000 0.428 365 V N 1.629 121.536 119.914 -0.012 0.000 2.350 365 V HA 0.258 4.380 4.120 0.003 0.000 0.276 365 V C -0.389 175.650 176.094 -0.091 0.000 1.028 365 V CA -0.604 61.673 62.300 -0.037 0.000 0.860 365 V CB 1.253 33.056 31.823 -0.034 0.000 0.990 365 V HN 0.361 nan 8.190 nan 0.000 0.453 366 V N 5.081 124.946 119.914 -0.081 0.000 2.483 366 V HA 0.499 4.621 4.120 0.003 0.000 0.297 366 V C 0.338 176.377 176.094 -0.091 0.000 1.027 366 V CA -0.894 61.354 62.300 -0.087 0.000 0.855 366 V CB 1.618 33.406 31.823 -0.059 0.000 0.995 366 V HN 0.940 nan 8.190 nan 0.000 0.424 367 N N 3.626 122.258 118.700 -0.112 0.000 2.725 367 N HA -0.223 4.519 4.740 0.003 0.000 0.249 367 N C 1.234 176.685 175.510 -0.098 0.000 1.103 367 N CA 1.474 54.466 53.050 -0.097 0.000 0.707 367 N CB -1.019 37.431 38.487 -0.060 0.000 1.043 367 N HN 1.629 nan 8.380 nan 0.000 0.553 368 G N -0.740 107.963 108.800 -0.163 0.000 2.189 368 G HA2 -0.382 3.580 3.960 0.003 0.000 0.267 368 G HA3 -0.382 3.580 3.960 0.003 0.000 0.267 368 G C 0.039 174.940 174.900 0.002 0.000 0.975 368 G CA 1.094 46.121 45.100 -0.121 0.000 0.644 368 G HN 0.663 nan 8.290 nan 0.000 0.537 369 K N 0.494 120.880 120.400 -0.023 0.000 2.159 369 K HA 0.596 4.918 4.320 0.003 0.000 0.266 369 K C 0.738 177.336 176.600 -0.003 0.000 0.975 369 K CA -1.189 55.097 56.287 -0.001 0.000 0.865 369 K CB 0.462 32.950 32.500 -0.020 0.000 1.087 369 K HN -0.018 nan 8.250 nan 0.000 0.446 370 I N 3.474 124.049 120.570 0.009 0.000 2.683 370 I HA -0.011 4.160 4.170 0.003 0.000 0.286 370 I C -0.039 176.059 176.117 -0.032 0.000 1.175 370 I CA 0.731 62.031 61.300 -0.001 0.000 1.429 370 I CB 0.740 38.735 38.000 -0.009 0.000 1.371 370 I HN 0.635 nan 8.210 nan 0.000 0.569 371 T N 7.917 122.451 114.554 -0.033 0.000 2.864 371 T HA 0.483 4.834 4.350 0.003 0.000 0.299 371 T C 0.072 174.742 174.700 -0.051 0.000 1.011 371 T CA -0.540 61.529 62.100 -0.051 0.000 0.975 371 T CB 1.029 69.872 68.868 -0.041 0.000 0.962 371 T HN 0.238 nan 8.240 nan 0.000 0.448 372 L N 4.290 125.458 121.223 -0.091 0.000 2.371 372 L HA 0.420 4.762 4.340 0.003 0.000 0.272 372 L C 0.891 177.742 176.870 -0.031 0.000 1.124 372 L CA -0.781 54.014 54.840 -0.075 0.000 0.816 372 L CB 0.568 42.508 42.059 -0.198 0.000 1.129 372 L HN 0.680 nan 8.230 nan 0.000 0.448 373 N N 0.039 118.760 118.700 0.035 0.000 2.538 373 N HA 0.170 4.912 4.740 0.003 0.000 0.292 373 N C -0.292 175.292 175.510 0.124 0.000 1.262 373 N CA -0.688 52.394 53.050 0.055 0.000 0.976 373 N CB 0.517 39.030 38.487 0.044 0.000 1.161 373 N HN 0.354 nan 8.380 nan 0.000 0.598 374 D N -0.907 119.552 120.400 0.098 0.000 2.340 374 D HA 0.178 4.820 4.640 0.003 0.000 0.217 374 D C -0.113 176.218 176.300 0.051 0.000 1.081 374 D CA -0.033 54.030 54.000 0.105 0.000 0.842 374 D CB -0.159 40.683 40.800 0.070 0.000 0.934 374 D HN 0.364 nan 8.370 nan 0.000 0.511 375 L N 2.826 124.080 121.223 0.052 0.000 2.456 375 L HA 0.145 4.486 4.340 0.003 0.000 0.272 375 L C -1.698 175.173 176.870 0.001 0.000 1.189 375 L CA -1.236 53.621 54.840 0.029 0.000 0.846 375 L CB 0.232 42.317 42.059 0.043 0.000 1.111 375 L HN -0.158 nan 8.230 nan 0.000 0.475 376 P HA 0.149 nan 4.420 nan 0.000 0.273 376 P C 0.418 177.696 177.300 -0.037 0.000 1.250 376 P CA 0.435 63.489 63.100 -0.077 0.000 0.793 376 P CB 0.982 32.637 31.700 -0.074 0.000 1.011 377 G N 1.555 110.315 108.800 -0.066 0.000 2.531 377 G HA2 -0.316 3.646 3.960 0.003 0.000 0.274 377 G HA3 -0.316 3.646 3.960 0.003 0.000 0.274 377 G C 0.866 175.867 174.900 0.169 0.000 1.159 377 G CA 0.367 45.520 45.100 0.088 0.000 0.969 377 G HN 0.674 nan 8.290 nan 0.000 0.554 378 I N -0.255 120.384 120.570 0.115 0.000 3.684 378 I HA 0.497 4.669 4.170 0.003 0.000 0.304 378 I C 1.553 177.691 176.117 0.036 0.000 1.278 378 I CA 0.994 62.333 61.300 0.065 0.000 1.272 378 I CB -0.282 37.712 38.000 -0.011 0.000 1.029 378 I HN 2.313 nan 8.210 nan 0.000 0.458 379 G N 2.307 111.131 108.800 0.041 0.000 2.248 379 G HA2 -0.157 3.805 3.960 0.003 0.000 0.263 379 G HA3 -0.157 3.805 3.960 0.003 0.000 0.263 379 G C -0.043 174.872 174.900 0.025 0.000 1.082 379 G CA 0.151 45.277 45.100 0.043 0.000 0.863 379 G HN 0.867 nan 8.290 nan 0.000 0.495 380 V N -3.051 116.871 119.914 0.014 0.000 3.001 380 V HA 0.937 5.058 4.120 0.003 0.000 0.314 380 V C 0.018 176.167 176.094 0.092 0.000 1.099 380 V CA -1.148 61.162 62.300 0.018 0.000 0.989 380 V CB 2.341 34.079 31.823 -0.141 0.000 1.040 380 V HN 0.779 nan 8.190 nan 0.000 0.434 381 M N 2.917 122.599 119.600 0.135 0.000 2.253 381 M HA 0.540 5.021 4.480 0.003 0.000 0.314 381 M C -0.361 176.034 176.300 0.157 0.000 1.019 381 M CA -0.576 54.803 55.300 0.131 0.000 0.932 381 M CB 1.778 34.424 32.600 0.078 0.000 1.606 381 M HN 1.009 nan 8.290 nan 0.000 0.430 382 K N 0.000 120.447 120.400 0.079 0.000 2.780 382 K HA 0.000 4.322 4.320 0.003 0.000 0.191 382 K CA 0.000 56.177 56.287 -0.184 0.000 0.838 382 K CB 0.000 32.315 32.500 -0.308 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543