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 1b7b_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.975 174.900 0.125 0.000 0.946 2 G CA 0.000 45.167 45.100 0.113 0.000 0.502 3 K N 1.025 121.525 120.400 0.168 0.000 2.448 3 K HA 0.186 4.506 4.320 -0.001 0.000 0.278 3 K C -0.194 176.425 176.600 0.030 0.000 1.009 3 K CA 0.405 56.722 56.287 0.051 0.000 0.995 3 K CB 0.601 33.058 32.500 -0.071 0.000 0.917 3 K HN 0.229 nan 8.250 nan 0.000 0.481 4 K N 3.814 124.227 120.400 0.020 0.000 2.276 4 K HA 0.224 4.544 4.320 -0.001 0.000 0.285 4 K C -0.238 176.350 176.600 -0.019 0.000 1.062 4 K CA 0.061 56.357 56.287 0.015 0.000 0.918 4 K CB 0.779 33.294 32.500 0.025 0.000 1.055 4 K HN 0.363 nan 8.250 nan 0.000 0.477 5 M N 2.690 122.267 119.600 -0.038 0.000 2.321 5 M HA 0.284 4.763 4.480 -0.001 0.000 0.315 5 M C -0.738 175.516 176.300 -0.077 0.000 1.052 5 M CA -1.098 54.155 55.300 -0.077 0.000 0.936 5 M CB 2.201 34.740 32.600 -0.102 0.000 1.639 5 M HN 0.120 nan 8.290 nan 0.000 0.433 6 V N 4.277 124.114 119.914 -0.128 0.000 2.333 6 V HA 0.346 4.466 4.120 -0.001 0.000 0.274 6 V C -0.245 175.772 176.094 -0.128 0.000 1.028 6 V CA -0.678 61.544 62.300 -0.130 0.000 0.851 6 V CB 1.244 32.952 31.823 -0.192 0.000 1.000 6 V HN 0.629 nan 8.190 nan 0.000 0.456 7 V N 4.336 124.203 119.914 -0.077 0.000 2.394 7 V HA 0.700 4.820 4.120 -0.001 0.000 0.282 7 V C 0.502 176.566 176.094 -0.050 0.000 1.031 7 V CA -0.540 61.722 62.300 -0.063 0.000 0.881 7 V CB 1.646 33.453 31.823 -0.025 0.000 0.982 7 V HN 0.911 nan 8.190 nan 0.000 0.451 8 A N 6.527 129.309 122.820 -0.064 0.000 2.273 8 A HA 0.720 5.039 4.320 -0.001 0.000 0.320 8 A C -0.443 177.132 177.584 -0.016 0.000 1.358 8 A CA -0.440 51.569 52.037 -0.048 0.000 0.910 8 A CB 0.061 19.008 19.000 -0.088 0.000 1.159 8 A HN 0.830 nan 8.150 nan 0.000 0.526 9 L N 2.607 123.850 121.223 0.034 0.000 2.349 9 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 9 L C 1.130 178.038 176.870 0.064 0.000 1.115 9 L CA -0.352 54.520 54.840 0.054 0.000 0.820 9 L CB 1.223 43.333 42.059 0.085 0.000 1.135 9 L HN 0.751 nan 8.230 nan 0.000 0.445 10 G N 1.309 110.133 108.800 0.041 0.000 2.353 10 G HA2 0.353 4.313 3.960 -0.001 0.000 0.284 10 G HA3 0.353 4.313 3.960 -0.001 0.000 0.284 10 G C 0.910 175.850 174.900 0.066 0.000 1.172 10 G CA -0.043 45.083 45.100 0.042 0.000 0.854 10 G HN 0.860 nan 8.290 nan 0.000 0.485 11 G N 2.207 111.054 108.800 0.079 0.000 2.432 11 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 11 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 11 G C 1.574 176.520 174.900 0.077 0.000 1.135 11 G CA 1.079 46.236 45.100 0.095 0.000 0.767 11 G HN 0.684 nan 8.290 nan 0.000 0.550 12 N N 1.478 120.215 118.700 0.061 0.000 2.459 12 N HA 0.154 4.894 4.740 -0.001 0.000 0.181 12 N C 1.940 177.484 175.510 0.056 0.000 1.046 12 N CA 1.289 54.377 53.050 0.064 0.000 0.904 12 N CB -0.495 38.030 38.487 0.063 0.000 0.964 12 N HN 0.289 nan 8.380 nan 0.000 0.444 13 A N 0.994 123.842 122.820 0.046 0.000 1.903 13 A HA 0.210 4.529 4.320 -0.001 0.000 0.213 13 A C 2.270 179.875 177.584 0.036 0.000 1.185 13 A CA 0.440 52.498 52.037 0.035 0.000 0.628 13 A CB -0.487 18.529 19.000 0.028 0.000 0.830 13 A HN 0.236 nan 8.150 nan 0.000 0.446 14 I N -0.902 119.697 120.570 0.048 0.000 2.252 14 I HA -0.091 4.079 4.170 -0.001 0.000 0.245 14 I C 1.016 177.154 176.117 0.035 0.000 1.102 14 I CA 1.036 62.363 61.300 0.044 0.000 1.385 14 I CB 0.012 38.062 38.000 0.082 0.000 1.064 14 I HN 0.200 nan 8.210 nan 0.000 0.414 15 L N 1.128 122.387 121.223 0.059 0.000 2.506 15 L HA 0.211 4.550 4.340 -0.001 0.000 0.247 15 L C 1.035 177.941 176.870 0.061 0.000 1.141 15 L CA -0.196 54.679 54.840 0.058 0.000 0.973 15 L CB 0.476 42.588 42.059 0.089 0.000 1.319 15 L HN 0.080 nan 8.230 nan 0.000 0.455 16 S N 0.808 116.533 115.700 0.043 0.000 2.511 16 S HA 0.150 4.620 4.470 -0.001 0.000 0.214 16 S C 0.670 175.294 174.600 0.041 0.000 0.997 16 S CA -0.136 58.091 58.200 0.046 0.000 0.908 16 S CB 0.315 63.533 63.200 0.030 0.000 0.803 16 S HN 0.677 nan 8.310 nan 0.000 0.504 17 N N 1.226 119.945 118.700 0.032 0.000 2.868 17 N HA 0.127 4.866 4.740 -0.001 0.000 0.185 17 N C -1.423 174.105 175.510 0.029 0.000 1.654 17 N CA 0.048 53.113 53.050 0.026 0.000 1.278 17 N CB -0.410 38.083 38.487 0.011 0.000 0.898 17 N HN 0.096 nan 8.380 nan 0.000 0.692 18 D N 0.782 121.190 120.400 0.014 0.000 2.425 18 D HA 0.267 4.907 4.640 -0.001 0.000 0.247 18 D C -0.106 176.201 176.300 0.013 0.000 1.147 18 D CA 0.177 54.186 54.000 0.014 0.000 0.879 18 D CB 1.149 41.952 40.800 0.005 0.000 1.179 18 D HN 0.491 nan 8.370 nan 0.000 0.456 19 A N 3.105 125.943 122.820 0.031 0.000 2.370 19 A HA 0.177 4.497 4.320 -0.001 0.000 0.238 19 A C 0.737 178.341 177.584 0.034 0.000 1.289 19 A CA -0.215 51.849 52.037 0.044 0.000 0.885 19 A CB -0.407 18.634 19.000 0.068 0.000 0.961 19 A HN 0.480 nan 8.150 nan 0.000 0.499 20 S N -1.260 114.442 115.700 0.002 0.000 2.586 20 S HA 0.587 5.057 4.470 -0.001 0.000 0.274 20 S C 1.296 175.833 174.600 -0.104 0.000 1.281 20 S CA -0.122 58.074 58.200 -0.007 0.000 1.035 20 S CB 1.565 64.772 63.200 0.011 0.000 0.962 20 S HN 0.788 nan 8.310 nan 0.000 0.512 21 A N 1.487 124.247 122.820 -0.100 0.000 1.892 21 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 21 A C 2.050 179.312 177.584 -0.536 0.000 1.188 21 A CA 2.417 54.238 52.037 -0.361 0.000 0.631 21 A CB -1.839 17.137 19.000 -0.039 0.000 0.822 21 A HN 1.148 nan 8.150 nan 0.000 0.447 22 H N -0.156 118.724 119.070 -0.317 0.000 2.290 22 H HA -0.042 4.514 4.556 -0.001 0.000 0.298 22 H C 2.189 177.346 175.328 -0.285 0.000 1.087 22 H CA 2.419 58.301 56.048 -0.278 0.000 1.291 22 H CB -0.351 29.319 29.762 -0.154 0.000 1.369 22 H HN 0.401 nan 8.280 nan 0.000 0.492 23 A N 0.415 123.109 122.820 -0.210 0.000 1.940 23 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 23 A C 2.306 179.710 177.584 -0.299 0.000 1.176 23 A CA 1.901 53.811 52.037 -0.212 0.000 0.631 23 A CB -0.553 18.402 19.000 -0.075 0.000 0.814 23 A HN 0.706 nan 8.150 nan 0.000 0.446 24 Q N -0.818 118.753 119.800 -0.383 0.000 2.083 24 Q HA -0.200 4.139 4.340 -0.001 0.000 0.198 24 Q C 2.317 178.036 176.000 -0.469 0.000 0.969 24 Q CA 1.530 57.098 55.803 -0.391 0.000 0.838 24 Q CB -0.220 28.237 28.738 -0.469 0.000 0.900 24 Q HN 0.794 nan 8.270 nan 0.000 0.436 25 Q N 0.746 120.113 119.800 -0.720 0.000 2.050 25 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 25 Q C 2.135 177.893 176.000 -0.403 0.000 0.980 25 Q CA 1.382 56.823 55.803 -0.602 0.000 0.840 25 Q CB -0.141 28.178 28.738 -0.699 0.000 0.898 25 Q HN 0.371 nan 8.270 nan 0.000 0.424 26 Q N 0.235 119.751 119.800 -0.473 0.000 2.096 26 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 26 Q C 2.035 177.898 176.000 -0.228 0.000 0.982 26 Q CA 1.519 57.098 55.803 -0.372 0.000 0.850 26 Q CB -0.165 28.299 28.738 -0.457 0.000 0.901 26 Q HN 0.410 nan 8.270 nan 0.000 0.422 27 A N 0.573 123.271 122.820 -0.204 0.000 1.902 27 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 27 A C 2.022 179.550 177.584 -0.094 0.000 1.181 27 A CA 1.166 53.132 52.037 -0.119 0.000 0.623 27 A CB -0.725 18.220 19.000 -0.092 0.000 0.818 27 A HN 0.464 nan 8.150 nan 0.000 0.443 28 L N -0.371 120.784 121.223 -0.114 0.000 2.191 28 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 28 L C 2.440 179.260 176.870 -0.083 0.000 1.103 28 L CA 0.715 55.510 54.840 -0.075 0.000 0.769 28 L CB -0.433 41.586 42.059 -0.067 0.000 0.908 28 L HN 0.260 nan 8.230 nan 0.000 0.438 29 V N -0.851 118.991 119.914 -0.119 0.000 2.343 29 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 29 V C 2.534 178.547 176.094 -0.135 0.000 1.051 29 V CA 1.576 63.804 62.300 -0.119 0.000 1.036 29 V CB -0.443 31.301 31.823 -0.131 0.000 0.654 29 V HN 0.473 nan 8.190 nan 0.000 0.451 30 Q N 0.275 119.989 119.800 -0.142 0.000 2.050 30 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 30 Q C 2.572 178.421 176.000 -0.251 0.000 0.980 30 Q CA 2.479 58.149 55.803 -0.221 0.000 0.840 30 Q CB -0.630 28.031 28.738 -0.129 0.000 0.898 30 Q HN 0.865 nan 8.270 nan 0.000 0.424 31 T N -1.832 112.701 114.554 -0.034 0.000 2.788 31 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 31 T C 2.135 176.864 174.700 0.049 0.000 1.044 31 T CA 1.622 63.791 62.100 0.115 0.000 1.139 31 T CB -0.302 68.624 68.868 0.097 0.000 0.867 31 T HN 0.047 nan 8.240 nan 0.000 0.454 32 S N 1.902 117.586 115.700 -0.027 0.000 2.382 32 S HA 0.089 4.559 4.470 -0.001 0.000 0.228 32 S C 2.643 177.216 174.600 -0.044 0.000 1.027 32 S CA 0.936 59.123 58.200 -0.022 0.000 0.991 32 S CB -0.855 62.322 63.200 -0.038 0.000 0.823 32 S HN 0.783 nan 8.310 nan 0.000 0.469 33 A N 0.755 123.485 122.820 -0.150 0.000 1.908 33 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 33 A C 1.900 179.418 177.584 -0.111 0.000 1.181 33 A CA 1.565 53.487 52.037 -0.193 0.000 0.627 33 A CB -0.925 17.856 19.000 -0.364 0.000 0.818 33 A HN 0.533 nan 8.150 nan 0.000 0.445 34 Y N 0.007 120.315 120.300 0.014 0.000 2.200 34 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 34 Y C 2.230 178.173 175.900 0.072 0.000 1.137 34 Y CA 0.977 59.089 58.100 0.020 0.000 1.163 34 Y CB -0.781 37.669 38.460 -0.017 0.000 0.988 34 Y HN 0.171 nan 8.280 nan 0.000 0.518 35 L N -1.157 120.184 121.223 0.195 0.000 2.017 35 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 35 L C 2.299 179.239 176.870 0.118 0.000 1.073 35 L CA 1.007 55.928 54.840 0.135 0.000 0.745 35 L CB -0.905 41.206 42.059 0.087 0.000 0.894 35 L HN 0.055 nan 8.230 nan 0.000 0.432 36 V N -0.562 119.406 119.914 0.089 0.000 2.469 36 V HA -0.336 3.783 4.120 -0.001 0.000 0.251 36 V C 2.426 178.567 176.094 0.078 0.000 1.064 36 V CA 2.094 64.430 62.300 0.060 0.000 1.066 36 V CB -0.843 30.998 31.823 0.030 0.000 0.667 36 V HN 0.531 nan 8.190 nan 0.000 0.461 37 H N 0.094 119.188 119.070 0.042 0.000 2.352 37 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 37 H C 2.035 177.389 175.328 0.043 0.000 1.097 37 H CA 1.897 57.973 56.048 0.046 0.000 1.311 37 H CB -0.159 29.654 29.762 0.085 0.000 1.377 37 H HN 0.361 nan 8.280 nan 0.000 0.504 38 L N -0.180 121.130 121.223 0.145 0.000 2.131 38 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 38 L C 2.315 179.195 176.870 0.017 0.000 1.092 38 L CA 0.963 55.882 54.840 0.131 0.000 0.759 38 L CB -0.283 41.903 42.059 0.210 0.000 0.903 38 L HN 0.393 nan 8.230 nan 0.000 0.435 39 I N -0.334 120.239 120.570 0.005 0.000 2.353 39 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 39 I C 2.394 178.456 176.117 -0.092 0.000 1.119 39 I CA 1.166 62.452 61.300 -0.023 0.000 1.417 39 I CB -0.244 37.756 38.000 0.000 0.000 1.078 39 I HN 0.187 nan 8.210 nan 0.000 0.421 40 K N 0.669 120.991 120.400 -0.131 0.000 2.209 40 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 40 K C 1.696 178.164 176.600 -0.220 0.000 1.048 40 K CA 1.108 57.295 56.287 -0.167 0.000 0.940 40 K CB -0.099 32.279 32.500 -0.205 0.000 0.729 40 K HN 0.439 nan 8.250 nan 0.000 0.451 41 Q N -0.410 119.209 119.800 -0.302 0.000 2.365 41 Q HA 0.060 4.400 4.340 -0.001 0.000 0.203 41 Q C 0.493 176.212 176.000 -0.468 0.000 0.929 41 Q CA 0.327 55.896 55.803 -0.390 0.000 0.948 41 Q CB 0.680 29.134 28.738 -0.474 0.000 1.043 41 Q HN 0.478 nan 8.270 nan 0.000 0.505 42 G N 1.182 109.808 108.800 -0.290 0.000 2.176 42 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.252 42 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.252 42 G C -0.455 174.366 174.900 -0.131 0.000 1.024 42 G CA 0.014 45.001 45.100 -0.188 0.000 0.755 42 G HN 0.538 nan 8.290 nan 0.000 0.507 43 H N -0.119 118.942 119.070 -0.015 0.000 2.483 43 H HA 0.566 5.122 4.556 -0.001 0.000 0.338 43 H C 0.610 175.937 175.328 -0.001 0.000 1.152 43 H CA -0.956 55.089 56.048 -0.004 0.000 1.264 43 H CB 0.740 30.502 29.762 0.000 0.000 1.510 43 H HN 0.079 nan 8.280 nan 0.000 0.530 44 R N 2.611 123.197 120.500 0.144 0.000 2.202 44 R HA 0.222 4.562 4.340 -0.001 0.000 0.334 44 R C -0.772 175.561 176.300 0.056 0.000 1.036 44 R CA -0.409 55.735 56.100 0.073 0.000 0.878 44 R CB 0.718 31.049 30.300 0.051 0.000 1.067 44 R HN 0.467 nan 8.270 nan 0.000 0.457 45 L N 5.121 126.373 121.223 0.047 0.000 2.275 45 L HA 0.458 4.797 4.340 -0.001 0.000 0.288 45 L C 0.178 177.059 176.870 0.019 0.000 1.046 45 L CA -0.431 54.429 54.840 0.033 0.000 0.805 45 L CB 0.936 43.020 42.059 0.042 0.000 1.193 45 L HN 0.476 nan 8.230 nan 0.000 0.426 46 I N 4.788 125.360 120.570 0.004 0.000 2.502 46 I HA 0.254 4.423 4.170 -0.001 0.000 0.276 46 I C -0.318 175.794 176.117 -0.008 0.000 1.057 46 I CA -0.507 60.791 61.300 -0.004 0.000 1.163 46 I CB 1.486 39.474 38.000 -0.020 0.000 1.288 46 I HN 0.215 nan 8.210 nan 0.000 0.479 47 V N 3.915 123.836 119.914 0.013 0.000 2.644 47 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 47 V C 0.288 176.401 176.094 0.033 0.000 1.053 47 V CA -0.179 62.136 62.300 0.025 0.000 0.987 47 V CB 1.681 33.533 31.823 0.048 0.000 1.006 47 V HN 0.747 nan 8.190 nan 0.000 0.472 48 S N 1.362 117.083 115.700 0.035 0.000 2.685 48 S HA 0.851 5.321 4.470 -0.001 0.000 0.282 48 S C -1.349 173.299 174.600 0.081 0.000 1.159 48 S CA -0.557 57.648 58.200 0.009 0.000 0.833 48 S CB 1.758 64.923 63.200 -0.058 0.000 1.151 48 S HN 1.232 nan 8.310 nan 0.000 0.485 49 H N -1.498 117.562 119.070 -0.015 0.000 3.068 49 H HA 0.663 5.219 4.556 -0.000 0.000 0.342 49 H C -0.072 175.250 175.328 -0.009 0.000 1.284 49 H CA -0.575 55.468 56.048 -0.008 0.000 1.181 49 H CB 0.431 30.196 29.762 0.006 0.000 1.898 49 H HN 0.796 nan 8.280 nan 0.000 0.540 50 G N -0.245 108.611 108.800 0.094 0.000 2.525 50 G HA2 0.363 4.323 3.960 -0.001 0.000 0.287 50 G HA3 0.363 4.323 3.960 -0.001 0.000 0.287 50 G C -0.046 174.940 174.900 0.142 0.000 1.350 50 G CA -0.295 44.830 45.100 0.043 0.000 1.039 50 G HN 1.095 nan 8.290 nan 0.000 0.513 51 N N -2.165 116.580 118.700 0.076 0.000 2.036 51 N HA 0.048 4.787 4.740 -0.001 0.000 0.224 51 N C 1.505 177.042 175.510 0.045 0.000 1.381 51 N CA 0.836 53.937 53.050 0.085 0.000 0.746 51 N CB -0.479 38.050 38.487 0.070 0.000 1.213 51 N HN 0.675 nan 8.380 nan 0.000 0.524 52 G N 2.922 111.737 108.800 0.026 0.000 2.833 52 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.226 52 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.226 52 G C -0.462 174.439 174.900 0.001 0.000 1.228 52 G CA 1.962 47.062 45.100 0.000 0.000 0.779 52 G HN 0.428 nan 8.290 nan 0.000 0.651 53 P HA -0.085 nan 4.420 nan 0.000 0.216 53 P C 1.600 178.932 177.300 0.052 0.000 1.153 53 P CA 1.709 64.828 63.100 0.032 0.000 0.848 53 P CB -0.113 31.624 31.700 0.062 0.000 0.787 54 Q N 0.009 119.853 119.800 0.073 0.000 2.061 54 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 54 Q C 2.353 178.382 176.000 0.049 0.000 0.984 54 Q CA 1.295 57.149 55.803 0.085 0.000 0.846 54 Q CB -1.640 27.153 28.738 0.093 0.000 0.902 54 Q HN 0.111 nan 8.270 nan 0.000 0.421 55 V N -0.009 119.922 119.914 0.028 0.000 2.548 55 V HA -0.085 4.035 4.120 -0.001 0.000 0.249 55 V C 1.815 177.912 176.094 0.005 0.000 1.055 55 V CA 2.023 64.329 62.300 0.010 0.000 1.065 55 V CB -0.700 31.122 31.823 -0.002 0.000 0.681 55 V HN 0.486 nan 8.190 nan 0.000 0.462 56 G N 0.032 108.832 108.800 0.000 0.000 2.421 56 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 56 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 56 G C 1.371 176.282 174.900 0.017 0.000 1.171 56 G CA 0.978 46.073 45.100 -0.008 0.000 0.775 56 G HN 0.565 nan 8.290 nan 0.000 0.543 57 N N 0.337 119.058 118.700 0.035 0.000 2.084 57 N HA -0.090 4.650 4.740 -0.001 0.000 0.190 57 N C 1.986 177.523 175.510 0.047 0.000 1.030 57 N CA 0.874 53.954 53.050 0.051 0.000 0.849 57 N CB -0.615 37.915 38.487 0.071 0.000 1.012 57 N HN 0.268 nan 8.380 nan 0.000 0.423 58 L N 0.532 121.780 121.223 0.041 0.000 2.046 58 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 58 L C 1.952 178.837 176.870 0.025 0.000 1.077 58 L CA 1.191 56.051 54.840 0.033 0.000 0.747 58 L CB -0.797 41.275 42.059 0.023 0.000 0.896 58 L HN 0.102 nan 8.230 nan 0.000 0.432 59 L N -0.837 120.397 121.223 0.019 0.000 2.012 59 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 59 L C 2.371 179.255 176.870 0.024 0.000 1.073 59 L CA 1.838 56.687 54.840 0.014 0.000 0.748 59 L CB -0.672 41.389 42.059 0.003 0.000 0.891 59 L HN 0.289 nan 8.230 nan 0.000 0.431 60 L N -1.096 120.147 121.223 0.032 0.000 2.042 60 L HA -0.283 4.056 4.340 -0.001 0.000 0.210 60 L C 2.639 179.531 176.870 0.037 0.000 1.076 60 L CA 1.508 56.372 54.840 0.041 0.000 0.749 60 L CB -0.587 41.503 42.059 0.050 0.000 0.893 60 L HN 0.415 nan 8.230 nan 0.000 0.432 61 Q N -0.746 119.076 119.800 0.036 0.000 2.124 61 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 61 Q C 2.286 178.303 176.000 0.028 0.000 0.977 61 Q CA 1.107 56.931 55.803 0.034 0.000 0.850 61 Q CB -0.127 28.634 28.738 0.038 0.000 0.901 61 Q HN 0.510 nan 8.270 nan 0.000 0.429 62 Q N 0.786 120.601 119.800 0.025 0.000 2.084 62 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 62 Q C 1.935 177.948 176.000 0.020 0.000 0.978 62 Q CA 1.499 57.314 55.803 0.020 0.000 0.844 62 Q CB -0.166 28.581 28.738 0.016 0.000 0.898 62 Q HN 0.545 nan 8.270 nan 0.000 0.426 63 Q N 0.017 119.832 119.800 0.024 0.000 2.123 63 Q HA 0.020 4.359 4.340 -0.001 0.000 0.199 63 Q C 2.052 178.067 176.000 0.025 0.000 0.966 63 Q CA 1.078 56.897 55.803 0.026 0.000 0.845 63 Q CB -0.195 28.563 28.738 0.033 0.000 0.907 63 Q HN 0.369 nan 8.270 nan 0.000 0.439 64 A N 0.910 123.746 122.820 0.027 0.000 2.024 64 A HA -0.078 4.242 4.320 -0.001 0.000 0.220 64 A C 1.920 179.516 177.584 0.020 0.000 1.164 64 A CA 1.693 53.745 52.037 0.025 0.000 0.643 64 A CB -0.295 18.721 19.000 0.028 0.000 0.806 64 A HN 0.356 nan 8.150 nan 0.000 0.451 65 A N -1.102 121.730 122.820 0.019 0.000 2.571 65 A HA 0.338 4.658 4.320 -0.001 0.000 0.274 65 A C 0.192 177.784 177.584 0.014 0.000 1.196 65 A CA 0.052 52.098 52.037 0.016 0.000 0.957 65 A CB -0.105 18.904 19.000 0.016 0.000 1.150 65 A HN 0.288 nan 8.150 nan 0.000 0.539 66 D N 2.243 122.651 120.400 0.015 0.000 2.662 66 D HA 0.248 4.887 4.640 -0.001 0.000 0.233 66 D C 0.356 176.662 176.300 0.010 0.000 1.129 66 D CA 1.761 55.769 54.000 0.013 0.000 0.851 66 D CB 0.253 41.062 40.800 0.014 0.000 1.152 66 D HN 0.514 nan 8.370 nan 0.000 0.507 67 S N 2.240 117.945 115.700 0.009 0.000 2.615 67 S HA 0.218 4.687 4.470 -0.001 0.000 0.268 67 S C 0.713 175.316 174.600 0.006 0.000 1.146 67 S CA -0.908 57.296 58.200 0.007 0.000 0.818 67 S CB 1.243 64.447 63.200 0.007 0.000 1.111 67 S HN 0.326 nan 8.310 nan 0.000 0.465 68 E N 0.910 121.113 120.200 0.005 0.000 2.110 68 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 68 E C 1.337 177.939 176.600 0.003 0.000 0.988 68 E CA 1.191 57.593 56.400 0.003 0.000 0.804 68 E CB -0.168 29.534 29.700 0.003 0.000 0.745 68 E HN 0.597 nan 8.360 nan 0.000 0.458 69 K N 0.032 120.434 120.400 0.004 0.000 2.296 69 K HA -0.022 4.298 4.320 -0.001 0.000 0.200 69 K C 0.911 177.513 176.600 0.004 0.000 1.048 69 K CA 0.354 56.643 56.287 0.004 0.000 0.966 69 K CB 0.208 32.711 32.500 0.004 0.000 0.754 69 K HN -0.121 nan 8.250 nan 0.000 0.466 70 N N 0.595 119.298 118.700 0.005 0.000 2.722 70 N HA 0.145 4.885 4.740 -0.001 0.000 0.242 70 N C -3.015 172.499 175.510 0.007 0.000 1.398 70 N CA -1.802 51.252 53.050 0.006 0.000 0.755 70 N CB 1.061 39.553 38.487 0.008 0.000 1.268 70 N HN -0.119 nan 8.380 nan 0.000 0.522 71 P HA 0.216 nan 4.420 nan 0.000 0.278 71 P C -0.394 176.910 177.300 0.006 0.000 1.238 71 P CA -0.374 62.729 63.100 0.006 0.000 0.794 71 P CB 1.073 32.775 31.700 0.004 0.000 0.955 72 A N 4.634 127.459 122.820 0.008 0.000 2.462 72 A HA 0.348 4.668 4.320 -0.001 0.000 0.243 72 A C 0.719 178.307 177.584 0.006 0.000 1.076 72 A CA -0.150 51.892 52.037 0.009 0.000 0.773 72 A CB -0.364 18.643 19.000 0.011 0.000 1.010 72 A HN 0.456 nan 8.150 nan 0.000 0.493 73 M N 4.112 123.715 119.600 0.005 0.000 2.146 73 M HA 0.256 4.736 4.480 -0.001 0.000 0.357 73 M C -2.071 174.230 176.300 0.003 0.000 1.261 73 M CA -2.224 53.077 55.300 0.002 0.000 1.106 73 M CB 0.519 33.119 32.600 0.000 0.000 1.612 73 M HN 0.471 nan 8.290 nan 0.000 0.470 74 P HA -0.030 nan 4.420 nan 0.000 0.269 74 P C 0.947 178.248 177.300 0.003 0.000 1.217 74 P CA -0.376 62.726 63.100 0.004 0.000 0.783 74 P CB 0.827 32.529 31.700 0.004 0.000 0.898 75 L N 2.281 123.507 121.223 0.004 0.000 2.034 75 L HA -0.268 4.071 4.340 -0.001 0.000 0.217 75 L C 2.146 179.016 176.870 0.001 0.000 1.077 75 L CA 2.526 57.367 54.840 0.001 0.000 0.769 75 L CB -1.347 40.713 42.059 0.002 0.000 0.890 75 L HN 0.513 nan 8.230 nan 0.000 0.435 76 D N -2.709 117.694 120.400 0.006 0.000 2.104 76 D HA -0.232 4.408 4.640 -0.001 0.000 0.194 76 D C 1.727 178.024 176.300 -0.005 0.000 0.994 76 D CA 2.116 56.118 54.000 0.003 0.000 0.830 76 D CB -0.842 39.962 40.800 0.008 0.000 0.959 76 D HN 0.388 nan 8.370 nan 0.000 0.452 77 T N 0.122 114.673 114.554 -0.005 0.000 2.915 77 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 77 T C 2.218 176.913 174.700 -0.009 0.000 1.071 77 T CA 1.007 63.102 62.100 -0.008 0.000 1.132 77 T CB -0.425 68.439 68.868 -0.007 0.000 0.878 77 T HN 0.317 nan 8.240 nan 0.000 0.479 78 C N 0.875 120.171 119.300 -0.007 0.000 2.446 78 C HA 0.023 4.483 4.460 -0.001 0.000 0.277 78 C C 2.822 177.805 174.990 -0.012 0.000 1.275 78 C CA 0.015 59.028 59.018 -0.008 0.000 1.727 78 C CB -1.106 26.631 27.740 -0.005 0.000 2.010 78 C HN 0.352 nan 8.230 nan 0.000 0.486 79 V N 1.617 121.524 119.914 -0.012 0.000 2.332 79 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 79 V C 2.733 178.817 176.094 -0.017 0.000 1.055 79 V CA 2.263 64.554 62.300 -0.015 0.000 1.038 79 V CB -1.290 30.522 31.823 -0.018 0.000 0.651 79 V HN 0.602 nan 8.190 nan 0.000 0.450 80 A N -0.466 122.344 122.820 -0.017 0.000 1.908 80 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 80 A C 2.246 179.816 177.584 -0.023 0.000 1.181 80 A CA 2.336 54.363 52.037 -0.018 0.000 0.627 80 A CB -0.495 18.495 19.000 -0.017 0.000 0.818 80 A HN 0.512 nan 8.150 nan 0.000 0.445 81 M N -0.107 119.477 119.600 -0.026 0.000 2.117 81 M HA -0.140 4.340 4.480 -0.001 0.000 0.262 81 M C 2.364 178.626 176.300 -0.063 0.000 1.065 81 M CA 2.016 57.293 55.300 -0.039 0.000 1.114 81 M CB -0.826 31.756 32.600 -0.030 0.000 1.361 81 M HN 0.700 nan 8.290 nan 0.000 0.408 82 T N -1.851 112.674 114.554 -0.049 0.000 2.915 82 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 82 T C 1.670 176.350 174.700 -0.032 0.000 1.071 82 T CA 0.975 63.037 62.100 -0.062 0.000 1.132 82 T CB -0.327 68.533 68.868 -0.013 0.000 0.878 82 T HN 0.463 nan 8.240 nan 0.000 0.479 83 Q N 0.759 120.562 119.800 0.005 0.000 2.119 83 Q HA 0.042 4.382 4.340 -0.001 0.000 0.201 83 Q C 2.704 178.704 176.000 0.001 0.000 0.972 83 Q CA 1.384 57.220 55.803 0.055 0.000 0.847 83 Q CB -0.530 28.220 28.738 0.020 0.000 0.903 83 Q HN 0.727 nan 8.270 nan 0.000 0.433 84 G N 0.914 109.683 108.800 -0.051 0.000 2.414 84 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.215 84 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.215 84 G C 1.622 176.432 174.900 -0.150 0.000 1.188 84 G CA 1.143 46.199 45.100 -0.073 0.000 0.783 84 G HN 0.467 nan 8.290 nan 0.000 0.537 85 S N 1.234 116.766 115.700 -0.280 0.000 2.349 85 S HA -0.098 4.372 4.470 -0.001 0.000 0.216 85 S C 2.337 176.307 174.600 -1.051 0.000 1.033 85 S CA 1.359 59.177 58.200 -0.636 0.000 1.021 85 S CB -0.735 62.042 63.200 -0.705 0.000 0.968 85 S HN 0.288 nan 8.310 nan 0.000 0.426 86 I N 2.737 122.796 120.570 -0.851 0.000 2.194 86 I HA -0.138 4.031 4.170 -0.001 0.000 0.246 86 I C 2.935 178.799 176.117 -0.422 0.000 1.093 86 I CA 1.330 62.247 61.300 -0.638 0.000 1.355 86 I CB -1.359 36.362 38.000 -0.465 0.000 1.046 86 I HN 0.530 nan 8.210 nan 0.000 0.413 87 G N 0.453 109.097 108.800 -0.260 0.000 2.459 87 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.217 87 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.217 87 G C 1.599 176.491 174.900 -0.013 0.000 1.183 87 G CA 1.073 46.126 45.100 -0.078 0.000 0.776 87 G HN 0.395 nan 8.290 nan 0.000 0.552 88 Y N 0.857 121.059 120.300 -0.163 0.000 2.081 88 Y HA -0.202 4.348 4.550 -0.001 0.000 0.280 88 Y C 2.507 178.450 175.900 0.072 0.000 1.163 88 Y CA 1.435 59.493 58.100 -0.070 0.000 1.135 88 Y CB -0.752 37.636 38.460 -0.120 0.000 0.970 88 Y HN 0.303 nan 8.280 nan 0.000 0.498 89 W N 0.146 121.207 121.300 -0.398 0.000 2.332 89 W HA -0.235 4.425 4.660 -0.000 0.000 0.321 89 W C 2.532 178.885 176.519 -0.278 0.000 1.219 89 W CA 1.424 58.479 57.345 -0.484 0.000 1.277 89 W CB -1.706 27.557 29.460 -0.328 0.000 1.161 89 W HN 0.246 nan 8.180 nan 0.000 0.476 90 L N 1.012 122.263 121.223 0.047 0.000 2.013 90 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 90 L C 2.390 179.265 176.870 0.007 0.000 1.073 90 L CA 2.490 57.329 54.840 -0.002 0.000 0.753 90 L CB -1.313 40.715 42.059 -0.052 0.000 0.890 90 L HN -0.168 nan 8.230 nan 0.000 0.432 91 S N -0.211 115.506 115.700 0.028 0.000 2.359 91 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 91 S C 1.881 176.510 174.600 0.048 0.000 1.035 91 S CA 1.451 59.682 58.200 0.051 0.000 1.018 91 S CB -0.727 62.527 63.200 0.090 0.000 0.876 91 S HN 0.626 nan 8.310 nan 0.000 0.448 92 N N 1.684 120.411 118.700 0.044 0.000 2.069 92 N HA -0.150 4.589 4.740 -0.001 0.000 0.191 92 N C 1.888 177.394 175.510 -0.006 0.000 1.031 92 N CA 1.556 54.624 53.050 0.031 0.000 0.852 92 N CB -0.339 38.131 38.487 -0.028 0.000 1.018 92 N HN 0.379 nan 8.380 nan 0.000 0.423 93 A N 1.810 124.609 122.820 -0.035 0.000 1.883 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 93 A C 2.539 180.107 177.584 -0.026 0.000 1.186 93 A CA 1.012 53.022 52.037 -0.046 0.000 0.624 93 A CB -0.904 18.059 19.000 -0.061 0.000 0.822 93 A HN 0.359 nan 8.150 nan 0.000 0.444 94 L N -0.543 120.675 121.223 -0.008 0.000 2.012 94 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 94 L C 2.580 179.452 176.870 0.004 0.000 1.073 94 L CA 1.924 56.765 54.840 0.002 0.000 0.748 94 L CB -0.599 41.469 42.059 0.015 0.000 0.891 94 L HN 0.662 nan 8.230 nan 0.000 0.431 95 N N -0.311 118.396 118.700 0.011 0.000 2.069 95 N HA -0.302 4.437 4.740 -0.001 0.000 0.191 95 N C 1.918 177.431 175.510 0.005 0.000 1.031 95 N CA 1.750 54.809 53.050 0.015 0.000 0.852 95 N CB -0.132 38.372 38.487 0.028 0.000 1.018 95 N HN 0.269 nan 8.380 nan 0.000 0.423 96 Q N -0.141 119.657 119.800 -0.002 0.000 2.045 96 Q HA -0.221 4.119 4.340 -0.001 0.000 0.206 96 Q C 1.458 177.449 176.000 -0.016 0.000 0.991 96 Q CA 1.525 57.321 55.803 -0.010 0.000 0.851 96 Q CB -0.104 28.620 28.738 -0.023 0.000 0.911 96 Q HN 0.442 nan 8.270 nan 0.000 0.418 97 E N 0.466 120.652 120.200 -0.022 0.000 2.106 97 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 97 E C 2.191 178.783 176.600 -0.013 0.000 0.984 97 E CA 0.752 57.137 56.400 -0.025 0.000 0.806 97 E CB -0.226 29.453 29.700 -0.034 0.000 0.750 97 E HN 0.438 nan 8.360 nan 0.000 0.458 98 L N 1.025 122.244 121.223 -0.006 0.000 2.017 98 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 98 L C 2.432 179.300 176.870 -0.003 0.000 1.073 98 L CA 0.984 55.823 54.840 -0.002 0.000 0.745 98 L CB -0.494 41.567 42.059 0.004 0.000 0.894 98 L HN 0.167 nan 8.230 nan 0.000 0.432 99 N N 0.286 118.985 118.700 -0.002 0.000 2.069 99 N HA -0.263 4.477 4.740 -0.001 0.000 0.191 99 N C 1.898 177.405 175.510 -0.005 0.000 1.031 99 N CA 1.663 54.712 53.050 -0.001 0.000 0.852 99 N CB 0.053 38.541 38.487 0.001 0.000 1.018 99 N HN 0.205 nan 8.380 nan 0.000 0.423 100 K N 0.820 121.215 120.400 -0.008 0.000 2.057 100 K HA -0.039 4.281 4.320 -0.001 0.000 0.207 100 K C 1.702 178.296 176.600 -0.010 0.000 1.049 100 K CA 1.391 57.671 56.287 -0.011 0.000 0.931 100 K CB -0.184 32.306 32.500 -0.017 0.000 0.714 100 K HN 0.144 nan 8.250 nan 0.000 0.440 101 A N -0.351 122.463 122.820 -0.010 0.000 2.209 101 A HA 0.144 4.463 4.320 -0.001 0.000 0.212 101 A C 1.459 179.037 177.584 -0.009 0.000 1.158 101 A CA 1.036 53.068 52.037 -0.008 0.000 0.742 101 A CB -0.725 18.271 19.000 -0.007 0.000 0.790 101 A HN 0.580 nan 8.150 nan 0.000 0.472 102 G N -1.117 107.678 108.800 -0.007 0.000 2.162 102 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 102 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 102 G C 0.135 175.031 174.900 -0.008 0.000 0.976 102 G CA 0.421 45.517 45.100 -0.007 0.000 0.655 102 G HN 0.521 nan 8.290 nan 0.000 0.533 103 I N 0.582 121.147 120.570 -0.008 0.000 2.342 103 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 103 I C 0.541 176.656 176.117 -0.003 0.000 1.010 103 I CA -0.231 61.063 61.300 -0.008 0.000 1.308 103 I CB 1.207 39.200 38.000 -0.011 0.000 1.400 103 I HN -0.079 nan 8.210 nan 0.000 0.488 104 K N 7.074 127.472 120.400 -0.003 0.000 2.290 104 K HA 0.355 4.675 4.320 -0.001 0.000 0.250 104 K C -0.727 175.874 176.600 0.003 0.000 1.092 104 K CA -0.640 55.648 56.287 0.001 0.000 1.006 104 K CB 0.607 33.108 32.500 0.001 0.000 1.549 104 K HN 0.360 nan 8.250 nan 0.000 0.436 105 K N 1.840 122.243 120.400 0.006 0.000 2.340 105 K HA 0.335 4.655 4.320 -0.001 0.000 0.244 105 K C -0.290 176.318 176.600 0.012 0.000 0.973 105 K CA -0.773 55.519 56.287 0.009 0.000 0.828 105 K CB 2.257 34.763 32.500 0.009 0.000 1.226 105 K HN 0.389 nan 8.250 nan 0.000 0.437 106 Q N 0.621 120.429 119.800 0.014 0.000 2.235 106 Q HA 0.534 4.874 4.340 -0.001 0.000 0.256 106 Q C -0.655 175.357 176.000 0.021 0.000 0.951 106 Q CA -0.936 54.878 55.803 0.017 0.000 0.890 106 Q CB 2.002 30.749 28.738 0.016 0.000 1.279 106 Q HN 0.171 nan 8.270 nan 0.000 0.444 107 V N 0.919 120.848 119.914 0.026 0.000 2.604 107 V HA 0.859 4.979 4.120 -0.001 0.000 0.305 107 V C -0.890 175.224 176.094 0.034 0.000 1.043 107 V CA -0.673 61.645 62.300 0.030 0.000 0.888 107 V CB 1.666 33.509 31.823 0.034 0.000 0.995 107 V HN 0.848 nan 8.190 nan 0.000 0.429 108 A N 2.737 125.577 122.820 0.034 0.000 2.488 108 A HA 0.810 5.129 4.320 -0.001 0.000 0.298 108 A C -0.462 177.145 177.584 0.039 0.000 1.044 108 A CA -0.530 51.528 52.037 0.035 0.000 0.693 108 A CB 1.885 20.901 19.000 0.027 0.000 1.272 108 A HN 0.657 nan 8.150 nan 0.000 0.402 109 T N 1.741 116.321 114.554 0.043 0.000 2.795 109 T HA 0.561 4.911 4.350 -0.001 0.000 0.282 109 T C -0.373 174.349 174.700 0.037 0.000 0.980 109 T CA -0.294 61.835 62.100 0.049 0.000 1.012 109 T CB 1.125 70.029 68.868 0.061 0.000 0.936 109 T HN 0.557 nan 8.240 nan 0.000 0.457 110 V N 4.625 124.560 119.914 0.034 0.000 2.495 110 V HA 0.380 4.499 4.120 -0.001 0.000 0.298 110 V C 0.186 176.294 176.094 0.024 0.000 1.031 110 V CA -1.056 61.259 62.300 0.026 0.000 0.871 110 V CB 1.591 33.428 31.823 0.023 0.000 0.988 110 V HN 0.778 nan 8.190 nan 0.000 0.432 111 L N 4.352 125.587 121.223 0.020 0.000 2.477 111 L HA 0.253 4.593 4.340 -0.001 0.000 0.272 111 L C 0.332 177.214 176.870 0.020 0.000 1.157 111 L CA 0.522 55.371 54.840 0.015 0.000 0.889 111 L CB 0.360 42.425 42.059 0.009 0.000 1.158 111 L HN 0.696 nan 8.230 nan 0.000 0.473 112 T N 3.336 117.895 114.554 0.010 0.000 2.779 112 T HA 0.359 4.708 4.350 -0.001 0.000 0.280 112 T C -0.314 174.395 174.700 0.014 0.000 0.987 112 T CA -0.697 61.414 62.100 0.018 0.000 0.966 112 T CB 1.525 70.394 68.868 0.001 0.000 0.933 112 T HN 0.465 nan 8.240 nan 0.000 0.442 113 Q N 1.970 121.792 119.800 0.035 0.000 2.314 113 Q HA 0.562 4.902 4.340 -0.001 0.000 0.259 113 Q C -0.884 175.141 176.000 0.041 0.000 0.951 113 Q CA -0.743 55.069 55.803 0.016 0.000 0.909 113 Q CB 1.820 30.543 28.738 -0.025 0.000 1.236 113 Q HN 0.420 nan 8.270 nan 0.000 0.444 114 V N 3.649 123.578 119.914 0.025 0.000 2.370 114 V HA 0.256 4.375 4.120 -0.001 0.000 0.283 114 V C 0.073 176.188 176.094 0.036 0.000 1.023 114 V CA -0.786 61.534 62.300 0.033 0.000 0.857 114 V CB 1.516 33.350 31.823 0.018 0.000 0.985 114 V HN 0.531 nan 8.190 nan 0.000 0.443 115 V N 6.225 126.167 119.914 0.047 0.000 2.686 115 V HA 0.488 4.608 4.120 -0.001 0.000 0.295 115 V C 0.247 176.370 176.094 0.049 0.000 1.055 115 V CA -0.037 62.291 62.300 0.047 0.000 1.050 115 V CB 1.289 33.143 31.823 0.052 0.000 0.984 115 V HN 0.792 nan 8.190 nan 0.000 0.482 116 V N 0.323 120.276 119.914 0.065 0.000 3.130 116 V HA 0.636 4.756 4.120 -0.001 0.000 0.310 116 V C -0.769 175.388 176.094 0.105 0.000 1.158 116 V CA -0.989 61.361 62.300 0.083 0.000 1.029 116 V CB 2.190 34.077 31.823 0.107 0.000 1.057 116 V HN 0.688 nan 8.190 nan 0.000 0.436 117 D N 3.196 123.664 120.400 0.113 0.000 2.325 117 D HA 0.376 5.015 4.640 -0.001 0.000 0.251 117 D C -1.356 175.053 176.300 0.181 0.000 1.196 117 D CA -1.848 52.214 54.000 0.104 0.000 0.866 117 D CB 2.111 42.955 40.800 0.072 0.000 1.101 117 D HN 0.502 nan 8.370 nan 0.000 0.476 118 P HA -0.123 nan 4.420 nan 0.000 0.219 118 P C 0.558 177.799 177.300 -0.099 0.000 1.146 118 P CA 0.636 63.654 63.100 -0.137 0.000 0.808 118 P CB 0.245 31.842 31.700 -0.170 0.000 0.779 119 A N -0.498 122.339 122.820 0.028 0.000 2.411 119 A HA 0.058 4.378 4.320 -0.001 0.000 0.251 119 A C 0.754 178.418 177.584 0.134 0.000 1.317 119 A CA -0.225 51.844 52.037 0.053 0.000 0.904 119 A CB -0.985 18.027 19.000 0.020 0.000 0.993 119 A HN 0.040 nan 8.150 nan 0.000 0.504 120 D N 0.456 121.019 120.400 0.271 0.000 2.424 120 D HA 0.012 4.652 4.640 -0.001 0.000 0.244 120 D C 0.592 176.992 176.300 0.167 0.000 1.134 120 D CA -0.019 54.096 54.000 0.192 0.000 0.881 120 D CB 0.761 41.647 40.800 0.144 0.000 1.191 120 D HN 0.222 nan 8.370 nan 0.000 0.445 121 E N 2.649 122.881 120.200 0.053 0.000 2.209 121 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 121 E C 1.688 178.288 176.600 -0.000 0.000 0.993 121 E CA 0.690 57.109 56.400 0.031 0.000 0.819 121 E CB -0.155 29.544 29.700 -0.001 0.000 0.745 121 E HN 0.592 nan 8.360 nan 0.000 0.477 122 A N 0.375 123.143 122.820 -0.087 0.000 1.978 122 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 122 A C 1.847 179.310 177.584 -0.202 0.000 1.170 122 A CA 0.970 52.892 52.037 -0.192 0.000 0.636 122 A CB -0.784 18.021 19.000 -0.325 0.000 0.810 122 A HN 0.163 nan 8.150 nan 0.000 0.448 123 F N -0.005 119.930 119.950 -0.025 0.000 2.451 123 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 123 F C 2.144 177.935 175.800 -0.015 0.000 1.101 123 F CA 1.531 59.518 58.000 -0.020 0.000 1.436 123 F CB 0.014 39.003 39.000 -0.019 0.000 1.074 123 F HN 0.203 nan 8.300 nan 0.000 0.553 124 K N -0.891 119.585 120.400 0.127 0.000 2.334 124 K HA 0.112 4.432 4.320 -0.001 0.000 0.195 124 K C 0.110 176.731 176.600 0.036 0.000 1.045 124 K CA 0.319 56.652 56.287 0.077 0.000 1.004 124 K CB 0.184 32.721 32.500 0.061 0.000 0.837 124 K HN 0.095 nan 8.250 nan 0.000 0.510 125 N N 2.561 121.264 118.700 0.006 0.000 2.898 125 N HA 0.218 4.958 4.740 -0.001 0.000 0.245 125 N C -2.893 172.593 175.510 -0.040 0.000 1.185 125 N CA -1.270 51.772 53.050 -0.013 0.000 0.879 125 N CB 1.481 39.956 38.487 -0.020 0.000 1.157 125 N HN -0.105 nan 8.380 nan 0.000 0.503 126 P HA 0.116 nan 4.420 nan 0.000 0.267 126 P C 0.284 177.552 177.300 -0.053 0.000 1.209 126 P CA 0.329 63.397 63.100 -0.054 0.000 0.763 126 P CB 1.026 32.702 31.700 -0.039 0.000 0.816 127 T N 0.904 115.416 114.554 -0.069 0.000 3.048 127 T HA 0.066 4.416 4.350 -0.001 0.000 0.254 127 T C 0.471 175.133 174.700 -0.063 0.000 0.942 127 T CA -0.044 62.022 62.100 -0.056 0.000 0.931 127 T CB -0.034 68.805 68.868 -0.049 0.000 1.220 127 T HN 0.143 nan 8.240 nan 0.000 0.503 128 K N 4.265 124.620 120.400 -0.074 0.000 2.402 128 K HA 0.120 4.439 4.320 -0.001 0.000 0.279 128 K C -2.943 173.603 176.600 -0.090 0.000 1.082 128 K CA -1.684 54.561 56.287 -0.071 0.000 1.080 128 K CB 0.071 32.527 32.500 -0.074 0.000 0.899 128 K HN 0.066 nan 8.250 nan 0.000 0.469 129 P HA 0.125 nan 4.420 nan 0.000 0.276 129 P C -0.707 176.512 177.300 -0.136 0.000 1.264 129 P CA 0.183 63.206 63.100 -0.127 0.000 0.769 129 P CB 0.473 32.100 31.700 -0.123 0.000 0.840 130 I N 2.850 123.325 120.570 -0.159 0.000 2.474 130 I HA 0.584 4.754 4.170 -0.001 0.000 0.294 130 I C 0.930 176.965 176.117 -0.136 0.000 1.005 130 I CA -0.155 61.067 61.300 -0.130 0.000 1.113 130 I CB 1.781 39.712 38.000 -0.116 0.000 1.289 130 I HN 0.573 nan 8.210 nan 0.000 0.436 131 G N 7.029 115.774 108.800 -0.092 0.000 2.642 131 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.231 131 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.231 131 G C -2.871 171.972 174.900 -0.096 0.000 1.338 131 G CA -0.810 44.254 45.100 -0.060 0.000 0.883 131 G HN 0.479 nan 8.290 nan 0.000 0.570 132 P HA 0.597 nan 4.420 nan 0.000 0.276 132 P C -0.641 176.652 177.300 -0.011 0.000 1.261 132 P CA -0.433 62.687 63.100 0.034 0.000 0.800 132 P CB 0.494 32.264 31.700 0.116 0.000 1.066 133 F N -0.074 119.944 119.950 0.114 0.000 2.396 133 F HA 0.358 4.885 4.527 -0.000 0.000 0.343 133 F C 0.798 176.692 175.800 0.157 0.000 1.104 133 F CA -0.061 58.026 58.000 0.145 0.000 1.161 133 F CB 0.516 39.581 39.000 0.109 0.000 1.146 133 F HN -0.015 nan 8.300 nan 0.000 0.522 134 L N 1.596 123.039 121.223 0.366 0.000 2.323 134 L HA 0.572 4.911 4.340 -0.001 0.000 0.265 134 L C 0.069 177.088 176.870 0.249 0.000 1.012 134 L CA -1.174 53.811 54.840 0.243 0.000 0.820 134 L CB 2.334 44.489 42.059 0.160 0.000 1.334 134 L HN 0.612 nan 8.230 nan 0.000 0.427 135 T N -3.594 111.030 114.554 0.116 0.000 2.868 135 T HA 0.070 4.420 4.350 -0.001 0.000 0.292 135 T C 0.853 175.483 174.700 -0.117 0.000 1.028 135 T CA -0.486 61.663 62.100 0.082 0.000 1.059 135 T CB 1.442 70.327 68.868 0.029 0.000 0.991 135 T HN 0.787 nan 8.240 nan 0.000 0.531 136 E N 0.966 121.041 120.200 -0.210 0.000 2.171 136 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 136 E C 2.221 178.520 176.600 -0.501 0.000 0.997 136 E CA 1.274 57.262 56.400 -0.687 0.000 0.810 136 E CB -0.503 28.960 29.700 -0.394 0.000 0.738 136 E HN 0.825 nan 8.360 nan 0.000 0.467 137 A N 1.176 123.836 122.820 -0.267 0.000 1.858 137 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 137 A C 1.934 179.377 177.584 -0.235 0.000 1.190 137 A CA 1.801 53.712 52.037 -0.209 0.000 0.617 137 A CB -0.566 18.363 19.000 -0.118 0.000 0.827 137 A HN 0.343 nan 8.150 nan 0.000 0.443 138 E N -0.234 119.843 120.200 -0.205 0.000 2.110 138 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 138 E C 2.283 178.669 176.600 -0.357 0.000 0.988 138 E CA 0.857 57.140 56.400 -0.195 0.000 0.804 138 E CB -0.314 29.326 29.700 -0.101 0.000 0.745 138 E HN 0.617 nan 8.360 nan 0.000 0.458 139 A N 1.820 124.329 122.820 -0.519 0.000 1.908 139 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 139 A C 1.963 179.046 177.584 -0.835 0.000 1.181 139 A CA 1.610 53.079 52.037 -0.947 0.000 0.627 139 A CB -0.301 18.127 19.000 -0.952 0.000 0.818 139 A HN 0.060 nan 8.150 nan 0.000 0.445 140 K N -0.819 119.246 120.400 -0.558 0.000 2.057 140 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 140 K C 2.096 178.533 176.600 -0.272 0.000 1.050 140 K CA 1.472 57.534 56.287 -0.375 0.000 0.935 140 K CB -0.125 32.202 32.500 -0.290 0.000 0.715 140 K HN 0.454 nan 8.250 nan 0.000 0.439 141 E N 0.732 120.784 120.200 -0.247 0.000 2.118 141 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 141 E C 1.603 178.120 176.600 -0.138 0.000 0.992 141 E CA 1.538 57.843 56.400 -0.159 0.000 0.804 141 E CB -0.014 29.608 29.700 -0.130 0.000 0.741 141 E HN 0.343 nan 8.360 nan 0.000 0.458 142 A N -0.116 122.576 122.820 -0.214 0.000 2.044 142 A HA 0.079 4.398 4.320 -0.001 0.000 0.213 142 A C 2.028 179.603 177.584 -0.015 0.000 1.169 142 A CA 0.748 52.728 52.037 -0.095 0.000 0.724 142 A CB -0.328 18.649 19.000 -0.038 0.000 0.840 142 A HN 0.322 nan 8.150 nan 0.000 0.463 143 M N 0.163 119.655 119.600 -0.180 0.000 2.080 143 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 143 M C 1.571 177.896 176.300 0.042 0.000 1.068 143 M CA 1.778 57.081 55.300 0.004 0.000 1.109 143 M CB -0.845 31.682 32.600 -0.122 0.000 1.342 143 M HN 0.486 nan 8.290 nan 0.000 0.405 144 Q N -0.548 119.242 119.800 -0.017 0.000 2.515 144 Q HA 0.020 4.360 4.340 -0.001 0.000 0.212 144 Q C 1.449 177.459 176.000 0.017 0.000 0.970 144 Q CA 0.919 56.721 55.803 -0.002 0.000 0.941 144 Q CB -0.209 28.514 28.738 -0.026 0.000 0.998 144 Q HN 0.643 nan 8.270 nan 0.000 0.518 145 A N 0.082 122.923 122.820 0.036 0.000 2.251 145 A HA 0.337 4.657 4.320 -0.001 0.000 0.209 145 A C 1.227 178.844 177.584 0.055 0.000 1.187 145 A CA 0.706 52.769 52.037 0.043 0.000 0.823 145 A CB 0.105 19.137 19.000 0.052 0.000 0.846 145 A HN 0.369 nan 8.150 nan 0.000 0.486 146 G N -2.025 106.815 108.800 0.066 0.000 2.226 146 G HA2 0.328 4.288 3.960 -0.001 0.000 0.176 146 G HA3 0.328 4.288 3.960 -0.001 0.000 0.176 146 G C -0.059 174.889 174.900 0.080 0.000 1.042 146 G CA -0.012 45.125 45.100 0.062 0.000 0.732 146 G HN 1.645 nan 8.290 nan 0.000 0.494 147 A N -0.435 122.465 122.820 0.133 0.000 2.475 147 A HA 0.901 5.221 4.320 -0.001 0.000 0.301 147 A C -0.355 177.364 177.584 0.226 0.000 1.059 147 A CA -0.743 51.380 52.037 0.144 0.000 0.710 147 A CB 1.488 20.603 19.000 0.192 0.000 1.288 147 A HN 0.754 nan 8.150 nan 0.000 0.408 148 I N 0.998 121.625 120.570 0.095 0.000 2.460 148 I HA 0.572 4.741 4.170 -0.001 0.000 0.298 148 I C -1.157 175.005 176.117 0.075 0.000 0.989 148 I CA -0.348 61.053 61.300 0.169 0.000 1.173 148 I CB 1.571 39.621 38.000 0.084 0.000 1.338 148 I HN 0.541 nan 8.210 nan 0.000 0.456 149 F N 3.809 123.838 119.950 0.132 0.000 2.577 149 F HA 0.593 5.120 4.527 -0.001 0.000 0.318 149 F C -0.128 175.864 175.800 0.320 0.000 1.065 149 F CA -0.836 57.295 58.000 0.219 0.000 0.929 149 F CB 1.907 41.069 39.000 0.268 0.000 1.237 149 F HN 0.180 nan 8.300 nan 0.000 0.468 150 K N 0.871 121.512 120.400 0.401 0.000 2.464 150 K HA 0.315 4.635 4.320 -0.001 0.000 0.253 150 K C -1.266 175.250 176.600 -0.141 0.000 0.933 150 K CA -0.958 55.407 56.287 0.131 0.000 0.801 150 K CB 3.028 35.542 32.500 0.023 0.000 1.271 150 K HN 0.664 nan 8.250 nan 0.000 0.430 151 E N 1.951 121.740 120.200 -0.685 0.000 2.266 151 E HA 0.090 4.440 4.350 -0.001 0.000 0.277 151 E C -1.035 175.321 176.600 -0.406 0.000 1.018 151 E CA -0.415 55.407 56.400 -0.963 0.000 0.840 151 E CB 0.882 29.559 29.700 -1.704 0.000 1.082 151 E HN 0.386 nan 8.360 nan 0.000 0.395 152 D N 3.437 123.700 120.400 -0.229 0.000 2.461 152 D HA 0.192 4.832 4.640 -0.001 0.000 0.240 152 D C -0.806 175.455 176.300 -0.065 0.000 1.094 152 D CA -0.296 53.673 54.000 -0.051 0.000 0.868 152 D CB 1.420 42.315 40.800 0.159 0.000 1.062 152 D HN 0.544 nan 8.370 nan 0.000 0.530 153 A N 1.710 124.473 122.820 -0.094 0.000 2.532 153 A HA 0.358 4.678 4.320 -0.001 0.000 0.269 153 A C 1.424 178.980 177.584 -0.047 0.000 1.079 153 A CA 1.151 53.145 52.037 -0.072 0.000 0.800 153 A CB -0.242 18.723 19.000 -0.059 0.000 1.000 153 A HN 0.834 nan 8.150 nan 0.000 0.522 154 G N 1.971 110.745 108.800 -0.043 0.000 2.699 154 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.198 154 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.198 154 G C 1.067 175.914 174.900 -0.088 0.000 1.033 154 G CA 0.466 45.533 45.100 -0.055 0.000 0.728 154 G HN 0.822 nan 8.290 nan 0.000 0.484 155 R N 0.241 120.672 120.500 -0.115 0.000 2.435 155 R HA 0.516 4.856 4.340 -0.001 0.000 0.221 155 R C 1.128 177.416 176.300 -0.019 0.000 0.885 155 R CA 1.597 57.551 56.100 -0.244 0.000 1.018 155 R CB 0.850 30.690 30.300 -0.767 0.000 1.259 155 R HN 1.413 nan 8.270 nan 0.000 0.597 156 G N -0.516 108.393 108.800 0.181 0.000 2.302 156 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.264 156 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.264 156 G C -1.989 173.118 174.900 0.345 0.000 1.335 156 G CA -0.740 44.584 45.100 0.373 0.000 0.982 156 G HN 0.078 nan 8.290 nan 0.000 0.473 157 W N 0.387 121.844 121.300 0.262 0.000 2.639 157 W HA 0.880 5.539 4.660 -0.001 0.000 0.347 157 W C 0.471 177.099 176.519 0.182 0.000 1.067 157 W CA -0.609 56.865 57.345 0.215 0.000 1.218 157 W CB 1.756 31.332 29.460 0.193 0.000 1.393 157 W HN 0.611 nan 8.180 nan 0.000 0.557 158 R N 1.048 121.743 120.500 0.324 0.000 2.771 158 R HA 0.343 4.682 4.340 -0.001 0.000 0.274 158 R C -0.748 175.505 176.300 -0.079 0.000 0.987 158 R CA -1.326 54.809 56.100 0.059 0.000 0.908 158 R CB 2.284 32.432 30.300 -0.252 0.000 1.213 158 R HN 0.337 nan 8.270 nan 0.000 0.468 159 K N 2.144 122.282 120.400 -0.437 0.000 2.379 159 K HA 0.177 4.497 4.320 -0.001 0.000 0.284 159 K C -0.271 176.066 176.600 -0.438 0.000 1.044 159 K CA -0.341 55.377 56.287 -0.949 0.000 0.974 159 K CB 0.596 32.598 32.500 -0.831 0.000 0.962 159 K HN 0.456 nan 8.250 nan 0.000 0.474 160 V N 1.736 121.438 119.914 -0.354 0.000 2.532 160 V HA 0.629 4.749 4.120 -0.001 0.000 0.295 160 V C -0.299 175.701 176.094 -0.156 0.000 1.041 160 V CA -0.815 61.375 62.300 -0.183 0.000 0.926 160 V CB 1.519 33.283 31.823 -0.098 0.000 0.992 160 V HN 0.504 nan 8.190 nan 0.000 0.457 161 V N 4.675 124.516 119.914 -0.121 0.000 3.040 161 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 161 V C -2.391 173.639 176.094 -0.106 0.000 1.115 161 V CA -2.094 60.146 62.300 -0.100 0.000 0.998 161 V CB 3.196 34.963 31.823 -0.093 0.000 1.042 161 V HN 0.955 nan 8.190 nan 0.000 0.433 162 P HA 0.163 nan 4.420 nan 0.000 0.271 162 P C -0.769 176.375 177.300 -0.260 0.000 1.216 162 P CA -0.045 62.926 63.100 -0.216 0.000 0.771 162 P CB 0.851 32.373 31.700 -0.296 0.000 0.864 163 S N 4.635 120.184 115.700 -0.253 0.000 2.252 163 S HA 0.297 4.766 4.470 -0.001 0.000 0.180 163 S C -1.956 172.484 174.600 -0.265 0.000 1.534 163 S CA -1.134 56.939 58.200 -0.212 0.000 1.141 163 S CB 0.112 63.238 63.200 -0.124 0.000 1.122 163 S HN 0.459 nan 8.310 nan 0.000 0.475 164 P HA 0.162 nan 4.420 nan 0.000 0.272 164 P C -0.579 176.609 177.300 -0.187 0.000 1.230 164 P CA -0.446 62.463 63.100 -0.318 0.000 0.788 164 P CB 0.679 32.154 31.700 -0.374 0.000 0.949 165 K N 1.908 122.210 120.400 -0.164 0.000 2.218 165 K HA 0.333 4.652 4.320 -0.001 0.000 0.276 165 K C -2.241 174.321 176.600 -0.064 0.000 1.022 165 K CA -1.852 54.341 56.287 -0.157 0.000 0.946 165 K CB -0.382 32.001 32.500 -0.194 0.000 1.000 165 K HN 0.320 nan 8.250 nan 0.000 0.468 166 P HA 0.119 nan 4.420 nan 0.000 0.271 166 P C 0.379 177.691 177.300 0.020 0.000 1.220 166 P CA -0.107 63.003 63.100 0.016 0.000 0.768 166 P CB 0.562 32.291 31.700 0.048 0.000 0.848 167 I N 0.880 121.466 120.570 0.027 0.000 3.565 167 I HA 0.251 4.421 4.170 -0.001 0.000 0.287 167 I C 0.426 176.564 176.117 0.035 0.000 1.193 167 I CA 1.271 62.589 61.300 0.029 0.000 1.402 167 I CB -0.192 37.826 38.000 0.030 0.000 1.284 167 I HN 0.331 nan 8.210 nan 0.000 0.454 168 D N -0.162 120.262 120.400 0.040 0.000 2.654 168 D HA 0.416 5.055 4.640 -0.001 0.000 0.231 168 D C -1.163 175.167 176.300 0.051 0.000 1.239 168 D CA -0.281 53.745 54.000 0.043 0.000 0.790 168 D CB 2.379 43.207 40.800 0.046 0.000 1.480 168 D HN -0.146 nan 8.370 nan 0.000 0.442 169 I N 3.697 124.294 120.570 0.046 0.000 2.359 169 I HA 0.123 4.292 4.170 -0.001 0.000 0.284 169 I C 1.660 177.814 176.117 0.063 0.000 1.018 169 I CA -0.667 60.664 61.300 0.051 0.000 1.173 169 I CB 1.500 39.517 38.000 0.027 0.000 1.326 169 I HN 0.505 nan 8.210 nan 0.000 0.462 170 H N 4.949 124.022 119.070 0.004 0.000 2.353 170 H HA -0.169 4.386 4.556 -0.001 0.000 0.298 170 H C 0.911 176.240 175.328 0.003 0.000 1.103 170 H CA 1.979 58.030 56.048 0.004 0.000 1.293 170 H CB 0.610 30.373 29.762 0.002 0.000 1.372 170 H HN 0.591 nan 8.280 nan 0.000 0.501 171 E N -0.023 120.199 120.200 0.037 0.000 2.476 171 E HA 0.131 4.480 4.350 -0.001 0.000 0.191 171 E C 1.893 178.473 176.600 -0.034 0.000 1.064 171 E CA 0.440 56.833 56.400 -0.013 0.000 0.866 171 E CB 0.094 29.824 29.700 0.050 0.000 0.952 171 E HN 0.465 nan 8.360 nan 0.000 0.492 172 A N 1.169 123.968 122.820 -0.036 0.000 1.915 172 A HA -0.357 3.963 4.320 -0.001 0.000 0.220 172 A C 1.907 179.473 177.584 -0.031 0.000 1.198 172 A CA 1.981 54.004 52.037 -0.025 0.000 0.647 172 A CB -0.409 18.579 19.000 -0.019 0.000 0.825 172 A HN 0.312 nan 8.150 nan 0.000 0.456 173 E N -1.174 118.994 120.200 -0.054 0.000 2.077 173 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 173 E C 2.124 178.706 176.600 -0.031 0.000 0.989 173 E CA 1.610 57.983 56.400 -0.044 0.000 0.800 173 E CB -0.401 29.261 29.700 -0.063 0.000 0.746 173 E HN 0.662 nan 8.360 nan 0.000 0.452 174 T N 1.485 116.019 114.554 -0.033 0.000 2.777 174 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 174 T C 2.029 176.725 174.700 -0.006 0.000 1.040 174 T CA 0.877 62.967 62.100 -0.016 0.000 1.141 174 T CB -0.198 68.665 68.868 -0.009 0.000 0.868 174 T HN 0.096 nan 8.240 nan 0.000 0.444 175 I N 1.559 122.126 120.570 -0.005 0.000 2.127 175 I HA -0.217 3.953 4.170 -0.001 0.000 0.241 175 I C 2.741 178.858 176.117 0.001 0.000 1.075 175 I CA 1.044 62.344 61.300 0.001 0.000 1.334 175 I CB -0.449 37.551 38.000 0.000 0.000 1.040 175 I HN 0.197 nan 8.210 nan 0.000 0.405 176 N N 0.563 119.262 118.700 -0.002 0.000 2.094 176 N HA -0.174 4.565 4.740 -0.001 0.000 0.191 176 N C 1.817 177.328 175.510 0.002 0.000 1.023 176 N CA 2.084 55.135 53.050 0.001 0.000 0.857 176 N CB -0.219 38.267 38.487 -0.001 0.000 1.013 176 N HN 0.328 nan 8.380 nan 0.000 0.426 177 T N 1.905 116.459 114.554 -0.001 0.000 2.684 177 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 177 T C 2.110 176.812 174.700 0.004 0.000 1.036 177 T CA 0.762 62.862 62.100 0.000 0.000 1.148 177 T CB -0.205 68.661 68.868 -0.002 0.000 0.863 177 T HN 0.196 nan 8.240 nan 0.000 0.436 178 L N 0.238 121.464 121.223 0.005 0.000 2.046 178 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 178 L C 2.467 179.342 176.870 0.010 0.000 1.077 178 L CA 1.212 56.057 54.840 0.008 0.000 0.747 178 L CB -0.598 41.467 42.059 0.010 0.000 0.896 178 L HN 0.295 nan 8.230 nan 0.000 0.432 179 I N -0.194 120.382 120.570 0.009 0.000 2.226 179 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 179 I C 2.405 178.529 176.117 0.012 0.000 1.100 179 I CA 1.381 62.688 61.300 0.011 0.000 1.374 179 I CB -0.330 37.676 38.000 0.011 0.000 1.057 179 I HN 0.211 nan 8.210 nan 0.000 0.413 180 K N 0.624 121.030 120.400 0.009 0.000 2.280 180 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 180 K C 1.009 177.614 176.600 0.008 0.000 1.047 180 K CA 0.858 57.151 56.287 0.009 0.000 0.942 180 K CB -0.175 32.328 32.500 0.007 0.000 0.739 180 K HN 0.391 nan 8.250 nan 0.000 0.457 181 N N 1.565 120.270 118.700 0.008 0.000 2.279 181 N HA -0.052 4.688 4.740 -0.001 0.000 0.226 181 N C -0.795 174.721 175.510 0.009 0.000 1.126 181 N CA 0.177 53.232 53.050 0.008 0.000 0.846 181 N CB 0.495 38.986 38.487 0.007 0.000 1.050 181 N HN 0.089 nan 8.380 nan 0.000 0.502 182 D N 1.022 121.429 120.400 0.011 0.000 2.689 182 D HA -0.180 4.460 4.640 -0.001 0.000 0.237 182 D C -0.853 175.454 176.300 0.013 0.000 1.148 182 D CA 0.651 54.658 54.000 0.012 0.000 0.656 182 D CB -1.251 39.555 40.800 0.010 0.000 1.050 182 D HN 0.389 nan 8.370 nan 0.000 0.426 183 I N 0.951 121.529 120.570 0.014 0.000 2.404 183 I HA 0.315 4.485 4.170 -0.001 0.000 0.293 183 I C 0.875 177.003 176.117 0.018 0.000 0.992 183 I CA -1.168 60.142 61.300 0.016 0.000 1.149 183 I CB 1.499 39.508 38.000 0.015 0.000 1.315 183 I HN -0.022 nan 8.210 nan 0.000 0.446 184 I N 5.864 126.447 120.570 0.021 0.000 2.494 184 I HA 0.046 4.215 4.170 -0.001 0.000 0.289 184 I C 0.631 176.764 176.117 0.026 0.000 1.106 184 I CA 0.092 61.406 61.300 0.024 0.000 1.369 184 I CB 0.142 38.157 38.000 0.026 0.000 1.410 184 I HN 0.598 nan 8.210 nan 0.000 0.523 185 T N 4.817 119.386 114.554 0.024 0.000 2.875 185 T HA 0.680 5.029 4.350 -0.001 0.000 0.284 185 T C -0.288 174.432 174.700 0.034 0.000 0.995 185 T CA -0.693 61.423 62.100 0.026 0.000 1.060 185 T CB 1.755 70.634 68.868 0.019 0.000 0.967 185 T HN 0.315 nan 8.240 nan 0.000 0.476 186 I N 3.159 123.756 120.570 0.045 0.000 2.410 186 I HA 0.460 4.630 4.170 -0.001 0.000 0.286 186 I C 0.139 176.291 176.117 0.058 0.000 1.009 186 I CA -0.537 60.805 61.300 0.070 0.000 1.111 186 I CB 1.504 39.561 38.000 0.094 0.000 1.262 186 I HN 0.968 nan 8.210 nan 0.000 0.443 187 S N 2.504 118.223 115.700 0.033 0.000 2.720 187 S HA 0.440 4.909 4.470 -0.001 0.000 0.287 187 S C 0.030 174.596 174.600 -0.058 0.000 1.168 187 S CA -0.763 57.436 58.200 -0.001 0.000 0.832 187 S CB 1.822 65.021 63.200 -0.001 0.000 1.166 187 S HN 0.738 nan 8.310 nan 0.000 0.493 188 C N 0.475 119.734 119.300 -0.069 0.000 4.365 188 C HA -0.014 4.446 4.460 -0.001 0.000 0.299 188 C C 1.189 176.039 174.990 -0.234 0.000 1.409 188 C CA 0.254 59.208 59.018 -0.107 0.000 2.007 188 C CB -2.552 25.137 27.740 -0.085 0.000 1.264 188 C HN 1.355 nan 8.230 nan 0.000 0.777 189 G N -0.304 108.325 108.800 -0.284 0.000 2.272 189 G HA2 0.485 4.445 3.960 -0.001 0.000 0.247 189 G HA3 0.485 4.445 3.960 -0.001 0.000 0.247 189 G C 1.082 175.763 174.900 -0.366 0.000 1.272 189 G CA 0.659 45.395 45.100 -0.607 0.000 0.921 189 G HN 2.228 nan 8.290 nan 0.000 0.495 190 G N 0.882 109.436 108.800 -0.410 0.000 2.198 190 G HA2 0.159 4.118 3.960 -0.001 0.000 0.260 190 G HA3 0.159 4.118 3.960 -0.001 0.000 0.260 190 G C 1.447 176.279 174.900 -0.112 0.000 1.025 190 G CA 0.977 45.989 45.100 -0.145 0.000 0.769 190 G HN 2.567 nan 8.290 nan 0.000 0.507 191 G N -1.957 106.759 108.800 -0.140 0.000 2.199 191 G HA2 0.426 4.385 3.960 -0.001 0.000 0.254 191 G HA3 0.426 4.385 3.960 -0.001 0.000 0.254 191 G C 1.589 176.451 174.900 -0.063 0.000 0.982 191 G CA 0.821 45.874 45.100 -0.079 0.000 0.632 191 G HN 2.996 nan 8.290 nan 0.000 0.529 192 G N -0.868 107.885 108.800 -0.077 0.000 2.784 192 G HA2 0.187 4.147 3.960 -0.001 0.000 0.686 192 G HA3 0.187 4.147 3.960 -0.001 0.000 0.686 192 G C -0.199 174.683 174.900 -0.030 0.000 1.156 192 G CA -0.300 44.771 45.100 -0.047 0.000 0.757 192 G HN 1.264 nan 8.290 nan 0.000 0.642 193 I N 3.765 124.322 120.570 -0.021 0.000 2.671 193 I HA 0.129 4.299 4.170 -0.001 0.000 0.285 193 I C -1.221 174.895 176.117 -0.002 0.000 1.148 193 I CA -1.049 60.243 61.300 -0.013 0.000 1.386 193 I CB 0.552 38.544 38.000 -0.014 0.000 1.406 193 I HN 0.281 nan 8.210 nan 0.000 0.540 194 P HA 0.032 nan 4.420 nan 0.000 0.261 194 P C -0.526 176.797 177.300 0.038 0.000 1.203 194 P CA 0.311 63.430 63.100 0.031 0.000 0.767 194 P CB 1.269 32.996 31.700 0.046 0.000 0.785 195 V N 5.016 124.952 119.914 0.037 0.000 2.962 195 V HA 0.475 4.595 4.120 -0.001 0.000 0.313 195 V C -0.326 175.787 176.094 0.032 0.000 1.099 195 V CA -0.830 61.481 62.300 0.018 0.000 0.971 195 V CB 2.969 34.783 31.823 -0.014 0.000 1.028 195 V HN 0.247 nan 8.190 nan 0.000 0.430 196 V N 3.156 123.077 119.914 0.011 0.000 2.925 196 V HA 0.969 5.088 4.120 -0.001 0.000 0.311 196 V C 0.312 176.400 176.094 -0.010 0.000 1.104 196 V CA 0.329 62.634 62.300 0.008 0.000 0.954 196 V CB 1.494 33.310 31.823 -0.011 0.000 1.022 196 V HN 1.539 nan 8.190 nan 0.000 0.427 197 G N 2.736 111.534 108.800 -0.003 0.000 2.829 197 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.628 197 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.628 197 G C 0.434 175.333 174.900 -0.001 0.000 1.412 197 G CA 0.689 45.785 45.100 -0.007 0.000 0.864 197 G HN 0.913 nan 8.290 nan 0.000 0.544 198 Q N -0.445 119.355 119.800 0.001 0.000 2.170 198 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 198 Q C 2.117 178.114 176.000 -0.004 0.000 0.976 198 Q CA 2.222 58.031 55.803 0.009 0.000 0.858 198 Q CB -0.074 28.670 28.738 0.009 0.000 0.907 198 Q HN 0.670 nan 8.270 nan 0.000 0.433 199 E N 0.235 120.425 120.200 -0.016 0.000 2.482 199 E HA 0.055 4.405 4.350 -0.001 0.000 0.196 199 E C 0.154 176.724 176.600 -0.049 0.000 1.047 199 E CA 0.213 56.596 56.400 -0.028 0.000 0.869 199 E CB 0.041 29.726 29.700 -0.026 0.000 0.836 199 E HN 0.316 nan 8.360 nan 0.000 0.520 200 L N 0.630 121.824 121.223 -0.049 0.000 3.597 200 L HA -0.283 4.057 4.340 -0.001 0.000 0.440 200 L C -0.606 176.231 176.870 -0.055 0.000 1.277 200 L CA 0.243 55.042 54.840 -0.067 0.000 0.852 200 L CB -1.533 40.439 42.059 -0.144 0.000 1.708 200 L HN 0.168 nan 8.230 nan 0.000 0.885 201 K N 1.100 121.476 120.400 -0.039 0.000 2.412 201 K HA 0.339 4.659 4.320 -0.001 0.000 0.284 201 K C 1.075 177.660 176.600 -0.026 0.000 1.046 201 K CA 0.446 56.711 56.287 -0.035 0.000 0.999 201 K CB 0.690 33.167 32.500 -0.038 0.000 0.941 201 K HN 0.306 nan 8.250 nan 0.000 0.474 202 G N 1.808 110.594 108.800 -0.023 0.000 2.441 202 G HA2 0.329 4.289 3.960 -0.001 0.000 0.243 202 G HA3 0.329 4.289 3.960 -0.001 0.000 0.243 202 G C -0.116 174.786 174.900 0.004 0.000 1.281 202 G CA -0.535 44.561 45.100 -0.008 0.000 0.854 202 G HN 0.434 nan 8.290 nan 0.000 0.560 203 V N -0.077 119.858 119.914 0.036 0.000 3.074 203 V HA 0.683 4.803 4.120 -0.001 0.000 0.314 203 V C -0.272 175.880 176.094 0.097 0.000 1.117 203 V CA -1.446 60.894 62.300 0.068 0.000 1.014 203 V CB 2.138 34.034 31.823 0.122 0.000 1.057 203 V HN 0.671 nan 8.190 nan 0.000 0.438 204 E N 1.145 121.416 120.200 0.118 0.000 1.996 204 E HA 0.700 5.050 4.350 -0.001 0.000 0.280 204 E C -0.160 176.512 176.600 0.120 0.000 1.092 204 E CA 0.516 56.972 56.400 0.093 0.000 0.862 204 E CB 0.560 30.302 29.700 0.070 0.000 1.066 204 E HN 1.271 nan 8.360 nan 0.000 0.396 205 A N 2.434 125.286 122.820 0.053 0.000 2.490 205 A HA 0.560 4.880 4.320 -0.001 0.000 0.292 205 A C -1.681 175.878 177.584 -0.040 0.000 1.047 205 A CA -0.685 51.340 52.037 -0.019 0.000 0.632 205 A CB 1.356 20.308 19.000 -0.081 0.000 1.323 205 A HN 0.256 nan 8.150 nan 0.000 0.448 206 V N 1.305 121.173 119.914 -0.076 0.000 2.524 206 V HA 0.388 4.508 4.120 -0.001 0.000 0.297 206 V C -0.474 175.578 176.094 -0.071 0.000 1.035 206 V CA -0.162 62.101 62.300 -0.060 0.000 0.867 206 V CB 1.373 33.164 31.823 -0.053 0.000 1.004 206 V HN 0.714 nan 8.190 nan 0.000 0.426 207 I N 2.702 123.240 120.570 -0.054 0.000 2.581 207 I HA 0.262 4.432 4.170 -0.001 0.000 0.288 207 I C 0.341 176.453 176.117 -0.009 0.000 1.047 207 I CA -0.192 61.085 61.300 -0.040 0.000 1.374 207 I CB 0.848 38.834 38.000 -0.025 0.000 1.423 207 I HN 0.586 nan 8.210 nan 0.000 0.549 208 D N 4.077 124.502 120.400 0.040 0.000 2.343 208 D HA 0.033 4.673 4.640 -0.001 0.000 0.255 208 D C 1.193 177.527 176.300 0.057 0.000 1.187 208 D CA -0.287 53.761 54.000 0.079 0.000 0.875 208 D CB 1.003 41.930 40.800 0.213 0.000 1.136 208 D HN 0.535 nan 8.370 nan 0.000 0.469 209 K N 3.141 123.538 120.400 -0.005 0.000 2.059 209 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 209 K C 0.822 177.380 176.600 -0.069 0.000 1.050 209 K CA 1.489 57.749 56.287 -0.046 0.000 0.927 209 K CB -0.210 32.257 32.500 -0.055 0.000 0.714 209 K HN 0.354 nan 8.250 nan 0.000 0.447 210 D N 0.547 120.878 120.400 -0.114 0.000 2.116 210 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 210 D C 1.921 178.045 176.300 -0.294 0.000 0.998 210 D CA 1.319 55.168 54.000 -0.252 0.000 0.836 210 D CB -0.388 40.182 40.800 -0.383 0.000 0.951 210 D HN 0.252 nan 8.370 nan 0.000 0.449 211 F N 1.201 121.118 119.950 -0.055 0.000 2.259 211 F HA 0.038 4.564 4.527 -0.000 0.000 0.298 211 F C 2.475 178.249 175.800 -0.045 0.000 1.088 211 F CA 0.605 58.579 58.000 -0.043 0.000 1.358 211 F CB -0.510 38.468 39.000 -0.036 0.000 1.040 211 F HN -0.089 nan 8.300 nan 0.000 0.505 212 A N -0.621 122.258 122.820 0.099 0.000 1.873 212 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 212 A C 2.379 179.956 177.584 -0.013 0.000 1.186 212 A CA 1.873 53.931 52.037 0.035 0.000 0.616 212 A CB -1.041 17.958 19.000 -0.003 0.000 0.823 212 A HN 0.269 nan 8.150 nan 0.000 0.442 213 S N -0.278 115.386 115.700 -0.060 0.000 2.382 213 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 213 S C 1.957 176.476 174.600 -0.134 0.000 1.027 213 S CA 1.209 59.346 58.200 -0.106 0.000 0.991 213 S CB -0.272 62.843 63.200 -0.141 0.000 0.823 213 S HN 0.625 nan 8.310 nan 0.000 0.469 214 E N 1.657 121.788 120.200 -0.114 0.000 2.051 214 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 214 E C 1.916 178.525 176.600 0.015 0.000 0.991 214 E CA 1.081 57.429 56.400 -0.088 0.000 0.799 214 E CB -0.082 29.617 29.700 -0.002 0.000 0.748 214 E HN 0.183 nan 8.360 nan 0.000 0.449 215 K N 0.616 121.044 120.400 0.046 0.000 2.057 215 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 215 K C 2.287 178.908 176.600 0.036 0.000 1.050 215 K CA 0.456 56.780 56.287 0.061 0.000 0.935 215 K CB -0.750 31.785 32.500 0.058 0.000 0.715 215 K HN 0.159 nan 8.250 nan 0.000 0.439 216 L N 1.201 122.424 121.223 -0.000 0.000 2.012 216 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 216 L C 2.169 179.034 176.870 -0.010 0.000 1.073 216 L CA 2.195 57.028 54.840 -0.012 0.000 0.748 216 L CB -0.932 41.104 42.059 -0.038 0.000 0.891 216 L HN 0.163 nan 8.230 nan 0.000 0.431 217 A N -1.047 121.740 122.820 -0.054 0.000 1.940 217 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 217 A C 2.151 179.828 177.584 0.154 0.000 1.176 217 A CA 2.000 54.004 52.037 -0.054 0.000 0.631 217 A CB -0.601 18.145 19.000 -0.423 0.000 0.814 217 A HN 0.652 nan 8.150 nan 0.000 0.446 218 E N -0.240 120.064 120.200 0.174 0.000 2.006 218 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 218 E C 1.945 178.603 176.600 0.096 0.000 0.993 218 E CA 1.166 57.671 56.400 0.175 0.000 0.808 218 E CB -0.339 29.446 29.700 0.142 0.000 0.764 218 E HN 0.603 nan 8.360 nan 0.000 0.449 219 L N 0.779 122.040 121.223 0.064 0.000 2.261 219 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 219 L C 2.266 179.155 176.870 0.032 0.000 1.114 219 L CA 0.494 55.357 54.840 0.038 0.000 0.777 219 L CB -0.184 41.890 42.059 0.025 0.000 0.910 219 L HN 0.041 nan 8.230 nan 0.000 0.440 220 V N -1.115 118.822 119.914 0.038 0.000 3.590 220 V HA -0.062 4.058 4.120 -0.001 0.000 0.265 220 V C 0.489 176.611 176.094 0.046 0.000 1.239 220 V CA 0.691 63.009 62.300 0.031 0.000 1.117 220 V CB -0.236 31.597 31.823 0.017 0.000 0.818 220 V HN 0.616 nan 8.190 nan 0.000 0.451 221 D N 0.086 120.530 120.400 0.073 0.000 2.716 221 D HA -0.157 4.483 4.640 -0.001 0.000 0.239 221 D C 0.242 176.601 176.300 0.100 0.000 1.125 221 D CA 0.644 54.695 54.000 0.085 0.000 0.681 221 D CB -0.827 40.002 40.800 0.048 0.000 1.070 221 D HN 0.611 nan 8.370 nan 0.000 0.432 222 A N 0.178 123.078 122.820 0.134 0.000 2.346 222 A HA 0.318 4.638 4.320 -0.001 0.000 0.252 222 A C 1.305 179.012 177.584 0.204 0.000 1.089 222 A CA 0.299 52.405 52.037 0.115 0.000 0.797 222 A CB 0.483 19.504 19.000 0.035 0.000 1.047 222 A HN 0.327 nan 8.150 nan 0.000 0.494 223 D N -0.119 120.361 120.400 0.134 0.000 2.240 223 D HA 0.276 4.916 4.640 -0.001 0.000 0.206 223 D C 0.559 176.987 176.300 0.213 0.000 0.963 223 D CA 1.698 55.780 54.000 0.136 0.000 0.863 223 D CB 0.204 41.038 40.800 0.057 0.000 0.973 223 D HN 0.668 nan 8.370 nan 0.000 0.501 224 A N 0.457 123.365 122.820 0.145 0.000 2.486 224 A HA 0.533 4.853 4.320 -0.001 0.000 0.300 224 A C -1.667 175.828 177.584 -0.148 0.000 1.048 224 A CA -0.602 51.503 52.037 0.113 0.000 0.696 224 A CB 1.762 20.767 19.000 0.008 0.000 1.278 224 A HN 0.063 nan 8.150 nan 0.000 0.405 225 L N 2.660 123.708 121.223 -0.291 0.000 2.287 225 L HA 0.688 5.028 4.340 -0.001 0.000 0.287 225 L C -0.987 175.741 176.870 -0.237 0.000 1.022 225 L CA -0.288 54.255 54.840 -0.494 0.000 0.814 225 L CB 1.571 43.092 42.059 -0.896 0.000 1.217 225 L HN 0.424 nan 8.230 nan 0.000 0.420 226 V N 6.631 126.426 119.914 -0.198 0.000 2.350 226 V HA 0.437 4.557 4.120 -0.001 0.000 0.276 226 V C 0.020 176.028 176.094 -0.142 0.000 1.028 226 V CA -0.555 61.661 62.300 -0.140 0.000 0.860 226 V CB 1.221 32.979 31.823 -0.109 0.000 0.990 226 V HN 0.493 nan 8.190 nan 0.000 0.453 227 I N 6.113 126.603 120.570 -0.134 0.000 2.339 227 I HA 0.417 4.587 4.170 -0.001 0.000 0.290 227 I C 0.041 176.093 176.117 -0.109 0.000 0.994 227 I CA -0.422 60.797 61.300 -0.135 0.000 1.191 227 I CB 1.521 39.429 38.000 -0.152 0.000 1.343 227 I HN 0.403 nan 8.210 nan 0.000 0.458 228 L N 5.955 127.121 121.223 -0.094 0.000 2.375 228 L HA 0.559 4.899 4.340 -0.001 0.000 0.271 228 L C 0.282 177.108 176.870 -0.073 0.000 1.107 228 L CA -0.075 54.717 54.840 -0.081 0.000 0.806 228 L CB 1.405 43.426 42.059 -0.063 0.000 1.146 228 L HN 0.614 nan 8.230 nan 0.000 0.447 229 T N 0.153 114.664 114.554 -0.073 0.000 2.883 229 T HA 0.256 4.605 4.350 -0.001 0.000 0.301 229 T C 0.843 175.507 174.700 -0.059 0.000 1.158 229 T CA -0.099 61.965 62.100 -0.059 0.000 1.007 229 T CB 1.811 70.646 68.868 -0.054 0.000 1.186 229 T HN 0.733 nan 8.240 nan 0.000 0.499 230 G N 0.601 109.374 108.800 -0.045 0.000 2.408 230 G HA2 0.142 4.102 3.960 -0.001 0.000 0.217 230 G HA3 0.142 4.102 3.960 -0.001 0.000 0.217 230 G C 0.558 175.430 174.900 -0.047 0.000 1.150 230 G CA 1.162 46.236 45.100 -0.043 0.000 0.776 230 G HN 0.866 nan 8.290 nan 0.000 0.542 231 V N -0.303 119.589 119.914 -0.036 0.000 2.628 231 V HA 0.592 4.712 4.120 -0.001 0.000 0.306 231 V C -0.915 175.159 176.094 -0.033 0.000 1.045 231 V CA -1.482 60.806 62.300 -0.021 0.000 0.905 231 V CB 1.676 33.511 31.823 0.021 0.000 0.997 231 V HN 0.330 nan 8.190 nan 0.000 0.436 232 D N 2.319 122.681 120.400 -0.064 0.000 2.362 232 D HA 0.521 5.161 4.640 -0.001 0.000 0.242 232 D C -0.912 175.369 176.300 -0.033 0.000 1.132 232 D CA -0.014 53.891 54.000 -0.158 0.000 0.907 232 D CB 0.208 40.816 40.800 -0.318 0.000 1.195 232 D HN 0.808 nan 8.370 nan 0.000 0.429 233 Y N -1.568 118.722 120.300 -0.016 0.000 2.533 233 Y HA -0.171 4.379 4.550 -0.001 0.000 0.021 233 Y C -0.625 175.277 175.900 0.004 0.000 1.731 233 Y CA -0.728 57.368 58.100 -0.006 0.000 1.401 233 Y CB -0.772 37.688 38.460 -0.000 0.000 2.048 233 Y HN 0.393 nan 8.280 nan 0.000 0.258 234 V N 3.089 123.122 119.914 0.199 0.000 2.348 234 V HA 0.278 4.398 4.120 -0.001 0.000 0.270 234 V C 0.172 176.323 176.094 0.094 0.000 1.037 234 V CA -0.584 61.793 62.300 0.129 0.000 0.872 234 V CB 1.394 33.290 31.823 0.121 0.000 1.002 234 V HN 0.873 nan 8.190 nan 0.000 0.464 235 C N 8.622 127.982 119.300 0.100 0.000 2.225 235 C HA 0.563 5.022 4.460 -0.001 0.000 0.328 235 C C 0.417 175.434 174.990 0.044 0.000 1.187 235 C CA -1.044 58.018 59.018 0.073 0.000 1.665 235 C CB -1.505 26.333 27.740 0.164 0.000 2.253 235 C HN 0.821 nan 8.230 nan 0.000 0.497 236 I N 3.766 124.289 120.570 -0.078 0.000 2.395 236 I HA 0.462 4.632 4.170 -0.001 0.000 0.289 236 I C 0.248 176.350 176.117 -0.025 0.000 1.023 236 I CA -0.087 61.125 61.300 -0.147 0.000 1.350 236 I CB 0.434 38.112 38.000 -0.535 0.000 1.409 236 I HN 0.751 nan 8.210 nan 0.000 0.507 237 N N 3.343 122.097 118.700 0.089 0.000 2.780 237 N HA -0.283 4.456 4.740 -0.001 0.000 0.247 237 N C 0.219 175.780 175.510 0.085 0.000 1.076 237 N CA 0.962 54.066 53.050 0.091 0.000 0.688 237 N CB -1.729 36.792 38.487 0.057 0.000 0.957 237 N HN 0.882 nan 8.380 nan 0.000 0.551 238 Y N 0.270 120.569 120.300 -0.002 0.000 1.938 238 Y HA -0.262 4.287 4.550 -0.000 0.000 0.253 238 Y C 1.989 177.884 175.900 -0.007 0.000 1.163 238 Y CA 2.513 60.610 58.100 -0.005 0.000 1.086 238 Y CB -0.624 37.838 38.460 0.004 0.000 0.928 238 Y HN 0.289 nan 8.280 nan 0.000 0.493 239 G N 1.309 110.124 108.800 0.024 0.000 3.574 239 G HA2 0.289 4.248 3.960 -0.001 0.000 0.262 239 G HA3 0.289 4.248 3.960 -0.001 0.000 0.262 239 G C -0.516 174.351 174.900 -0.054 0.000 1.231 239 G CA -0.282 44.760 45.100 -0.098 0.000 1.608 239 G HN 0.320 nan 8.290 nan 0.000 0.628 240 K N -0.303 120.057 120.400 -0.066 0.000 2.509 240 K HA 0.345 4.665 4.320 -0.001 0.000 0.266 240 K C -2.092 174.475 176.600 -0.054 0.000 0.987 240 K CA -1.825 54.438 56.287 -0.039 0.000 0.868 240 K CB 2.798 35.294 32.500 -0.007 0.000 1.421 240 K HN -0.272 nan 8.250 nan 0.000 0.444 241 P HA -0.097 nan 4.420 nan 0.000 0.239 241 P C -0.543 176.735 177.300 -0.037 0.000 1.184 241 P CA 1.034 64.108 63.100 -0.042 0.000 0.760 241 P CB 0.275 31.956 31.700 -0.031 0.000 0.884 242 D N 0.039 120.421 120.400 -0.029 0.000 2.349 242 D HA -0.017 4.623 4.640 -0.001 0.000 0.214 242 D C 0.519 176.793 176.300 -0.044 0.000 1.063 242 D CA -0.042 53.942 54.000 -0.026 0.000 0.847 242 D CB 0.197 40.996 40.800 -0.002 0.000 0.933 242 D HN 0.346 nan 8.370 nan 0.000 0.513 243 E N 2.568 122.736 120.200 -0.054 0.000 2.918 243 E HA -0.123 4.227 4.350 -0.001 0.000 0.232 243 E C -0.199 176.356 176.600 -0.075 0.000 1.073 243 E CA 0.566 56.928 56.400 -0.064 0.000 0.949 243 E CB 0.081 29.721 29.700 -0.100 0.000 0.937 243 E HN 0.036 nan 8.360 nan 0.000 0.536 244 K N 4.328 124.676 120.400 -0.087 0.000 2.378 244 K HA 0.210 4.530 4.320 -0.001 0.000 0.252 244 K C -1.019 175.506 176.600 -0.126 0.000 0.931 244 K CA -0.691 55.528 56.287 -0.114 0.000 0.794 244 K CB 1.286 33.711 32.500 -0.126 0.000 1.181 244 K HN 0.433 nan 8.250 nan 0.000 0.425 245 Q N 4.051 123.751 119.800 -0.166 0.000 2.303 245 Q HA 0.240 4.580 4.340 -0.001 0.000 0.257 245 Q C 0.397 176.289 176.000 -0.181 0.000 0.941 245 Q CA -0.300 55.378 55.803 -0.209 0.000 0.931 245 Q CB 1.498 29.940 28.738 -0.493 0.000 1.215 245 Q HN 0.585 nan 8.270 nan 0.000 0.437 246 L N 2.357 123.545 121.223 -0.058 0.000 2.711 246 L HA -0.114 4.226 4.340 -0.001 0.000 0.242 246 L C 1.572 178.486 176.870 0.074 0.000 1.153 246 L CA 0.430 55.273 54.840 0.006 0.000 0.898 246 L CB -1.460 40.621 42.059 0.037 0.000 1.044 246 L HN 0.972 nan 8.230 nan 0.000 0.437 247 T N -1.566 113.034 114.554 0.077 0.000 2.187 247 T HA -0.408 3.942 4.350 -0.001 0.000 0.159 247 T C 0.604 175.406 174.700 0.170 0.000 1.709 247 T CA 2.232 64.458 62.100 0.210 0.000 0.896 247 T CB -1.046 67.866 68.868 0.073 0.000 0.777 247 T HN 0.567 nan 8.240 nan 0.000 0.451 248 N N 1.348 120.109 118.700 0.102 0.000 2.346 248 N HA 0.619 5.358 4.740 -0.001 0.000 0.289 248 N C -0.837 174.720 175.510 0.078 0.000 1.027 248 N CA -0.563 52.537 53.050 0.082 0.000 0.864 248 N CB 2.865 41.391 38.487 0.064 0.000 1.370 248 N HN 0.720 nan 8.380 nan 0.000 0.481 249 V N -1.261 118.700 119.914 0.079 0.000 3.158 249 V HA 0.719 4.838 4.120 -0.001 0.000 0.311 249 V C -0.309 175.822 176.094 0.060 0.000 1.181 249 V CA -0.630 61.723 62.300 0.089 0.000 1.054 249 V CB 1.897 33.803 31.823 0.139 0.000 1.085 249 V HN 0.496 nan 8.190 nan 0.000 0.446 250 T N 0.268 114.853 114.554 0.052 0.000 2.885 250 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 250 T C 1.014 175.727 174.700 0.022 0.000 1.019 250 T CA -0.165 61.950 62.100 0.025 0.000 1.010 250 T CB 1.797 70.671 68.868 0.010 0.000 1.022 250 T HN 0.619 nan 8.240 nan 0.000 0.466 251 V N 2.027 121.948 119.914 0.012 0.000 2.278 251 V HA -0.271 3.848 4.120 -0.001 0.000 0.251 251 V C 2.762 178.858 176.094 0.003 0.000 1.062 251 V CA 2.607 64.914 62.300 0.012 0.000 1.038 251 V CB -1.136 30.689 31.823 0.004 0.000 0.646 251 V HN 1.074 nan 8.190 nan 0.000 0.447 252 A N -0.425 122.386 122.820 -0.015 0.000 1.883 252 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 252 A C 2.157 179.690 177.584 -0.085 0.000 1.186 252 A CA 2.135 54.150 52.037 -0.036 0.000 0.624 252 A CB -0.544 18.434 19.000 -0.036 0.000 0.822 252 A HN 0.671 nan 8.150 nan 0.000 0.444 253 E N -0.126 120.014 120.200 -0.101 0.000 2.085 253 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 253 E C 1.981 178.376 176.600 -0.342 0.000 0.994 253 E CA 1.290 57.544 56.400 -0.243 0.000 0.801 253 E CB -0.364 29.278 29.700 -0.096 0.000 0.743 253 E HN 0.644 nan 8.360 nan 0.000 0.453 254 L N 1.169 122.380 121.223 -0.020 0.000 2.046 254 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 254 L C 2.494 179.464 176.870 0.166 0.000 1.077 254 L CA 0.990 55.941 54.840 0.185 0.000 0.747 254 L CB -0.438 41.704 42.059 0.139 0.000 0.896 254 L HN 0.102 nan 8.230 nan 0.000 0.432 255 E N -0.039 120.195 120.200 0.055 0.000 2.160 255 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 255 E C 1.984 178.606 176.600 0.037 0.000 0.991 255 E CA 1.203 57.642 56.400 0.064 0.000 0.810 255 E CB 0.013 29.727 29.700 0.024 0.000 0.742 255 E HN 0.409 nan 8.360 nan 0.000 0.466 256 E N 0.319 120.463 120.200 -0.093 0.000 2.028 256 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 256 E C 1.826 178.410 176.600 -0.028 0.000 0.988 256 E CA 1.210 57.528 56.400 -0.137 0.000 0.799 256 E CB -0.390 29.121 29.700 -0.315 0.000 0.755 256 E HN 0.260 nan 8.360 nan 0.000 0.447 257 Y N 0.927 121.290 120.300 0.104 0.000 2.224 257 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 257 Y C 2.321 178.271 175.900 0.084 0.000 1.146 257 Y CA 1.360 59.497 58.100 0.061 0.000 1.182 257 Y CB -0.667 37.735 38.460 -0.097 0.000 0.983 257 Y HN 0.074 nan 8.280 nan 0.000 0.524 258 K N 0.529 121.159 120.400 0.385 0.000 2.026 258 K HA -0.290 4.030 4.320 -0.001 0.000 0.208 258 K C 2.278 178.991 176.600 0.188 0.000 1.048 258 K CA 1.777 58.293 56.287 0.382 0.000 0.929 258 K CB -0.219 32.513 32.500 0.387 0.000 0.713 258 K HN 0.397 nan 8.250 nan 0.000 0.439 259 Q N -0.159 119.721 119.800 0.134 0.000 2.124 259 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 259 Q C 1.061 177.091 176.000 0.050 0.000 0.977 259 Q CA 1.450 57.300 55.803 0.078 0.000 0.850 259 Q CB -0.129 28.640 28.738 0.053 0.000 0.901 259 Q HN 0.405 nan 8.270 nan 0.000 0.429 260 A N 0.002 122.861 122.820 0.065 0.000 2.346 260 A HA 0.305 4.625 4.320 -0.001 0.000 0.242 260 A C 1.125 178.623 177.584 -0.143 0.000 1.323 260 A CA 0.520 52.549 52.037 -0.013 0.000 0.940 260 A CB -1.024 18.006 19.000 0.050 0.000 0.943 260 A HN 0.563 nan 8.150 nan 0.000 0.501 261 G N -0.765 107.995 108.800 -0.068 0.000 2.361 261 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.294 261 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.294 261 G C 0.496 175.276 174.900 -0.199 0.000 1.004 261 G CA 1.133 46.181 45.100 -0.088 0.000 0.870 261 G HN 0.826 nan 8.290 nan 0.000 0.510 262 H N -1.648 117.216 119.070 -0.345 0.000 2.545 262 H HA 0.216 4.771 4.556 -0.001 0.000 0.282 262 H C 0.384 175.299 175.328 -0.687 0.000 1.020 262 H CA 1.094 56.786 56.048 -0.594 0.000 1.243 262 H CB 0.081 29.325 29.762 -0.864 0.000 1.377 262 H HN 0.459 nan 8.280 nan 0.000 0.581 263 F N 0.001 120.033 119.950 0.137 0.000 2.427 263 F HA 0.457 4.984 4.527 -0.001 0.000 0.348 263 F C 0.144 175.974 175.800 0.049 0.000 1.125 263 F CA -1.644 56.407 58.000 0.085 0.000 0.989 263 F CB 0.798 39.850 39.000 0.088 0.000 1.165 263 F HN -0.098 nan 8.300 nan 0.000 0.442 264 A N 6.050 128.979 122.820 0.181 0.000 2.548 264 A HA 0.222 4.542 4.320 -0.001 0.000 0.247 264 A C -1.228 176.420 177.584 0.107 0.000 1.067 264 A CA -0.843 51.254 52.037 0.100 0.000 0.757 264 A CB -0.182 18.853 19.000 0.059 0.000 0.996 264 A HN 0.605 nan 8.150 nan 0.000 0.504 265 P HA -0.150 nan 4.420 nan 0.000 0.216 265 P C 1.142 178.476 177.300 0.057 0.000 1.150 265 P CA 1.942 65.087 63.100 0.074 0.000 0.837 265 P CB 0.011 31.742 31.700 0.052 0.000 0.786 266 G N -1.161 107.663 108.800 0.040 0.000 3.379 266 G HA2 0.235 4.194 3.960 -0.001 0.000 0.253 266 G HA3 0.235 4.194 3.960 -0.001 0.000 0.253 266 G C 0.767 175.684 174.900 0.029 0.000 1.262 266 G CA 0.661 45.777 45.100 0.027 0.000 0.959 266 G HN 0.497 nan 8.290 nan 0.000 0.524 267 S N -1.767 113.956 115.700 0.039 0.000 6.561 267 S HA 0.027 4.497 4.470 -0.001 0.000 0.088 267 S C 1.620 176.234 174.600 0.024 0.000 1.257 267 S CA -0.006 58.210 58.200 0.026 0.000 1.327 267 S CB -0.292 62.921 63.200 0.021 0.000 1.856 267 S HN -0.056 nan 8.310 nan 0.000 0.562 268 M N 1.514 121.144 119.600 0.050 0.000 2.159 268 M HA 0.208 4.687 4.480 -0.001 0.000 0.263 268 M C 2.150 178.459 176.300 0.014 0.000 1.063 268 M CA 1.226 56.555 55.300 0.048 0.000 1.110 268 M CB -1.431 31.270 32.600 0.168 0.000 1.374 268 M HN 0.500 nan 8.290 nan 0.000 0.411 269 L N 1.048 122.332 121.223 0.102 0.000 1.971 269 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 269 L C -0.801 176.100 176.870 0.053 0.000 1.072 269 L CA 2.452 57.355 54.840 0.106 0.000 0.758 269 L CB -2.063 40.085 42.059 0.148 0.000 0.889 269 L HN 0.094 nan 8.230 nan 0.000 0.433 270 P HA -0.176 nan 4.420 nan 0.000 0.216 270 P C 1.284 178.498 177.300 -0.143 0.000 1.150 270 P CA 1.478 64.649 63.100 0.118 0.000 0.843 270 P CB -0.086 31.703 31.700 0.148 0.000 0.787 271 K N -0.564 119.744 120.400 -0.153 0.000 2.009 271 K HA -0.103 4.217 4.320 -0.001 0.000 0.210 271 K C 2.008 178.469 176.600 -0.232 0.000 1.049 271 K CA 1.292 57.449 56.287 -0.217 0.000 0.929 271 K CB -1.367 31.034 32.500 -0.167 0.000 0.714 271 K HN 0.161 nan 8.250 nan 0.000 0.440 272 I N 1.983 122.402 120.570 -0.252 0.000 2.179 272 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 272 I C 2.223 178.263 176.117 -0.128 0.000 1.088 272 I CA 1.405 62.534 61.300 -0.286 0.000 1.357 272 I CB -1.213 36.454 38.000 -0.555 0.000 1.051 272 I HN 0.286 nan 8.210 nan 0.000 0.409 273 E N 1.085 121.263 120.200 -0.036 0.000 2.058 273 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 273 E C 2.332 178.984 176.600 0.087 0.000 0.997 273 E CA 1.561 58.023 56.400 0.104 0.000 0.801 273 E CB -0.201 29.676 29.700 0.294 0.000 0.746 273 E HN 0.513 nan 8.360 nan 0.000 0.450 274 A N 1.593 124.313 122.820 -0.166 0.000 1.902 274 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 274 A C 2.419 179.947 177.584 -0.094 0.000 1.181 274 A CA 1.800 53.639 52.037 -0.331 0.000 0.623 274 A CB -0.726 17.776 19.000 -0.829 0.000 0.818 274 A HN 0.300 nan 8.150 nan 0.000 0.443 275 A N 0.087 122.847 122.820 -0.100 0.000 1.865 275 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 275 A C 2.150 179.773 177.584 0.065 0.000 1.191 275 A CA 1.629 53.661 52.037 -0.009 0.000 0.623 275 A CB -0.704 18.262 19.000 -0.057 0.000 0.826 275 A HN 0.499 nan 8.150 nan 0.000 0.444 276 I N -0.700 119.887 120.570 0.029 0.000 2.163 276 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 276 I C 2.873 179.026 176.117 0.061 0.000 1.085 276 I CA 1.993 63.316 61.300 0.040 0.000 1.347 276 I CB -0.464 37.557 38.000 0.034 0.000 1.044 276 I HN 0.547 nan 8.210 nan 0.000 0.408 277 Q N 0.484 120.342 119.800 0.098 0.000 2.096 277 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 277 Q C 2.281 178.356 176.000 0.124 0.000 0.982 277 Q CA 2.041 57.913 55.803 0.116 0.000 0.850 277 Q CB -0.181 28.663 28.738 0.178 0.000 0.901 277 Q HN 0.450 nan 8.270 nan 0.000 0.422 278 F N 0.367 120.318 119.950 0.002 0.000 2.075 278 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 278 F C 1.926 177.720 175.800 -0.009 0.000 1.113 278 F CA 1.447 59.442 58.000 -0.009 0.000 1.218 278 F CB -0.582 38.399 39.000 -0.032 0.000 0.984 278 F HN -0.088 nan 8.300 nan 0.000 0.472 279 V N 0.509 120.317 119.914 -0.176 0.000 2.392 279 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 279 V C 2.008 177.974 176.094 -0.213 0.000 1.059 279 V CA 2.236 64.375 62.300 -0.269 0.000 1.051 279 V CB -0.886 30.886 31.823 -0.086 0.000 0.658 279 V HN 0.364 nan 8.190 nan 0.000 0.455 280 E N 0.547 120.678 120.200 -0.115 0.000 2.511 280 E HA -0.076 4.273 4.350 -0.001 0.000 0.196 280 E C 2.217 178.765 176.600 -0.086 0.000 1.066 280 E CA 0.914 57.268 56.400 -0.078 0.000 0.871 280 E CB -0.041 29.643 29.700 -0.027 0.000 0.863 280 E HN 0.793 nan 8.360 nan 0.000 0.520 281 S N -0.081 115.541 115.700 -0.131 0.000 2.406 281 S HA -0.014 4.456 4.470 -0.001 0.000 0.224 281 S C 0.987 175.517 174.600 -0.117 0.000 1.030 281 S CA 0.301 58.443 58.200 -0.097 0.000 0.958 281 S CB 0.321 63.484 63.200 -0.060 0.000 0.811 281 S HN -0.030 nan 8.310 nan 0.000 0.489 282 Q N 0.306 119.990 119.800 -0.193 0.000 2.389 282 Q HA 0.406 4.745 4.340 -0.001 0.000 0.277 282 Q C -2.215 173.692 176.000 -0.154 0.000 1.082 282 Q CA -2.065 53.647 55.803 -0.152 0.000 0.810 282 Q CB 2.091 30.738 28.738 -0.151 0.000 1.374 282 Q HN 0.076 nan 8.270 nan 0.000 0.422 283 P HA -0.183 nan 4.420 nan 0.000 0.213 283 P C -0.009 177.239 177.300 -0.087 0.000 1.176 283 P CA 1.462 64.514 63.100 -0.080 0.000 0.919 283 P CB 0.286 31.955 31.700 -0.052 0.000 0.791 284 N N 0.962 119.614 118.700 -0.080 0.000 3.324 284 N HA 0.133 4.873 4.740 -0.001 0.000 0.302 284 N C 0.092 175.549 175.510 -0.087 0.000 1.360 284 N CA 0.172 53.182 53.050 -0.066 0.000 1.190 284 N CB 0.363 38.829 38.487 -0.036 0.000 1.462 284 N HN 0.228 nan 8.380 nan 0.000 0.532 285 K N 0.904 121.211 120.400 -0.156 0.000 2.350 285 K HA 0.446 4.765 4.320 -0.001 0.000 0.241 285 K C 0.211 176.733 176.600 -0.130 0.000 0.994 285 K CA -0.552 55.600 56.287 -0.225 0.000 0.839 285 K CB 2.415 34.508 32.500 -0.680 0.000 1.244 285 K HN 0.347 nan 8.250 nan 0.000 0.443 286 Q N -0.831 118.995 119.800 0.044 0.000 2.418 286 Q HA 0.800 5.139 4.340 -0.001 0.000 0.282 286 Q C -1.587 174.581 176.000 0.280 0.000 1.044 286 Q CA -1.234 54.635 55.803 0.110 0.000 0.813 286 Q CB 2.113 30.888 28.738 0.062 0.000 1.428 286 Q HN 0.501 nan 8.270 nan 0.000 0.402 287 A N 2.463 125.395 122.820 0.186 0.000 2.365 287 A HA 0.819 5.139 4.320 -0.001 0.000 0.318 287 A C -0.966 176.638 177.584 0.033 0.000 1.091 287 A CA -0.820 51.299 52.037 0.137 0.000 0.763 287 A CB 0.981 20.067 19.000 0.143 0.000 1.248 287 A HN 0.698 nan 8.150 nan 0.000 0.442 288 I N 2.049 122.607 120.570 -0.021 0.000 2.509 288 I HA 0.457 4.627 4.170 -0.001 0.000 0.293 288 I C -0.934 175.140 176.117 -0.072 0.000 1.020 288 I CA -0.413 60.861 61.300 -0.044 0.000 1.088 288 I CB 2.020 39.985 38.000 -0.058 0.000 1.267 288 I HN 0.486 nan 8.210 nan 0.000 0.430 289 I N 4.830 125.357 120.570 -0.071 0.000 2.439 289 I HA 0.503 4.673 4.170 -0.001 0.000 0.283 289 I C -0.246 175.812 176.117 -0.098 0.000 1.023 289 I CA -0.100 61.149 61.300 -0.085 0.000 1.100 289 I CB 1.950 39.903 38.000 -0.079 0.000 1.238 289 I HN 0.593 nan 8.210 nan 0.000 0.445 290 T N 2.723 117.209 114.554 -0.114 0.000 2.677 290 T HA 0.345 4.695 4.350 -0.001 0.000 0.305 290 T C -0.908 173.710 174.700 -0.137 0.000 1.569 290 T CA -0.382 61.630 62.100 -0.146 0.000 0.984 290 T CB 1.516 70.265 68.868 -0.198 0.000 1.629 290 T HN 0.402 nan 8.240 nan 0.000 0.494 291 S N 1.536 117.140 115.700 -0.159 0.000 2.580 291 S HA 0.286 4.756 4.470 -0.001 0.000 0.274 291 S C 1.215 175.692 174.600 -0.205 0.000 1.329 291 S CA -0.609 57.492 58.200 -0.164 0.000 1.036 291 S CB 1.126 64.222 63.200 -0.173 0.000 0.919 291 S HN 0.624 nan 8.310 nan 0.000 0.515 292 L N 2.332 123.425 121.223 -0.216 0.000 2.093 292 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 292 L C 2.221 178.761 176.870 -0.551 0.000 1.085 292 L CA 1.804 56.492 54.840 -0.254 0.000 0.755 292 L CB -0.807 41.162 42.059 -0.150 0.000 0.904 292 L HN 0.915 nan 8.230 nan 0.000 0.435 293 E N -0.778 118.985 120.200 -0.728 0.000 2.153 293 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 293 E C 1.953 178.227 176.600 -0.544 0.000 0.988 293 E CA 1.410 57.192 56.400 -1.030 0.000 0.811 293 E CB -0.120 29.231 29.700 -0.582 0.000 0.746 293 E HN 0.664 nan 8.360 nan 0.000 0.466 294 N N -0.276 118.216 118.700 -0.347 0.000 2.188 294 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 294 N C 1.819 177.213 175.510 -0.193 0.000 1.018 294 N CA 0.791 53.700 53.050 -0.236 0.000 0.858 294 N CB 0.030 38.383 38.487 -0.224 0.000 0.989 294 N HN 0.150 nan 8.380 nan 0.000 0.426 295 L N -0.671 120.439 121.223 -0.188 0.000 2.141 295 L HA 0.017 4.357 4.340 -0.001 0.000 0.209 295 L C 2.347 179.187 176.870 -0.049 0.000 1.094 295 L CA 1.014 55.808 54.840 -0.078 0.000 0.763 295 L CB -0.697 41.334 42.059 -0.048 0.000 0.908 295 L HN 0.299 nan 8.230 nan 0.000 0.437 296 G N -0.980 107.720 108.800 -0.167 0.000 2.498 296 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 296 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 296 G C 1.578 176.111 174.900 -0.612 0.000 1.119 296 G CA 1.040 46.052 45.100 -0.147 0.000 0.766 296 G HN 0.386 nan 8.290 nan 0.000 0.552 297 S N -0.570 114.927 115.700 -0.338 0.000 2.433 297 S HA 0.328 4.797 4.470 -0.001 0.000 0.216 297 S C 0.662 175.245 174.600 -0.029 0.000 1.031 297 S CA 0.027 58.082 58.200 -0.242 0.000 0.931 297 S CB 0.032 63.163 63.200 -0.115 0.000 0.875 297 S HN 0.207 nan 8.310 nan 0.000 0.553 298 M N 0.941 120.553 119.600 0.019 0.000 5.596 298 M HA -0.210 4.270 4.480 -0.001 0.000 0.157 298 M C 0.456 176.815 176.300 0.098 0.000 1.223 298 M CA 1.080 56.441 55.300 0.102 0.000 1.188 298 M CB -1.370 31.363 32.600 0.221 0.000 1.075 298 M HN 0.729 nan 8.290 nan 0.000 0.190 299 S N 0.911 116.657 115.700 0.076 0.000 7.285 299 S HA 0.201 4.671 4.470 -0.001 0.000 0.053 299 S C 0.248 174.881 174.600 0.054 0.000 1.522 299 S CA 0.049 58.287 58.200 0.064 0.000 0.956 299 S CB 0.119 63.349 63.200 0.051 0.000 0.998 299 S HN 1.802 nan 8.310 nan 0.000 0.543 300 G N 2.281 111.107 108.800 0.043 0.000 2.788 300 G HA2 0.592 4.552 3.960 -0.001 0.000 0.327 300 G HA3 0.592 4.552 3.960 -0.001 0.000 0.327 300 G C -1.339 173.578 174.900 0.028 0.000 1.249 300 G CA -0.199 44.927 45.100 0.043 0.000 1.063 300 G HN 0.321 nan 8.290 nan 0.000 0.497 301 D N 1.055 121.458 120.400 0.005 0.000 2.377 301 D HA 0.208 4.848 4.640 -0.001 0.000 0.245 301 D C 0.813 177.071 176.300 -0.070 0.000 1.196 301 D CA -0.117 53.852 54.000 -0.052 0.000 0.962 301 D CB 1.061 41.824 40.800 -0.061 0.000 1.127 301 D HN 0.389 nan 8.370 nan 0.000 0.471 302 E N 0.844 120.909 120.200 -0.226 0.000 2.374 302 E HA 0.136 4.486 4.350 -0.001 0.000 0.260 302 E C 0.408 176.960 176.600 -0.080 0.000 1.101 302 E CA -0.569 55.644 56.400 -0.313 0.000 0.907 302 E CB 0.506 29.664 29.700 -0.904 0.000 1.014 302 E HN 0.262 nan 8.360 nan 0.000 0.427 303 I N 0.433 121.047 120.570 0.073 0.000 3.588 303 I HA -0.237 3.932 4.170 -0.001 0.000 0.126 303 I C -0.600 175.537 176.117 0.034 0.000 0.989 303 I CA 0.622 61.968 61.300 0.077 0.000 2.745 303 I CB -1.803 36.225 38.000 0.047 0.000 1.196 303 I HN 0.241 nan 8.210 nan 0.000 0.343 304 V N 5.829 125.774 119.914 0.052 0.000 2.293 304 V HA 0.568 4.688 4.120 -0.001 0.000 0.275 304 V C 1.105 177.224 176.094 0.043 0.000 1.021 304 V CA -0.342 61.980 62.300 0.037 0.000 0.815 304 V CB 1.521 33.366 31.823 0.037 0.000 1.025 304 V HN 0.835 nan 8.190 nan 0.000 0.448 305 G N 3.566 112.389 108.800 0.037 0.000 2.355 305 G HA2 0.604 4.563 3.960 -0.001 0.000 0.276 305 G HA3 0.604 4.563 3.960 -0.001 0.000 0.276 305 G C 0.046 174.963 174.900 0.029 0.000 1.198 305 G CA 0.183 45.305 45.100 0.037 0.000 0.876 305 G HN 0.768 nan 8.290 nan 0.000 0.478 306 T N -2.008 112.558 114.554 0.019 0.000 2.787 306 T HA 0.729 5.078 4.350 -0.001 0.000 0.297 306 T C -0.833 173.863 174.700 -0.007 0.000 1.221 306 T CA -0.515 61.585 62.100 0.001 0.000 1.006 306 T CB 1.915 70.785 68.868 0.004 0.000 1.328 306 T HN 1.635 nan 8.240 nan 0.000 0.509 307 V N -1.794 118.108 119.914 -0.021 0.000 2.812 307 V HA 0.822 4.942 4.120 -0.001 0.000 0.280 307 V C -0.753 175.323 176.094 -0.030 0.000 1.324 307 V CA -0.653 61.633 62.300 -0.022 0.000 0.933 307 V CB 0.230 32.038 31.823 -0.025 0.000 1.091 307 V HN 1.340 nan 8.190 nan 0.000 0.455 308 V N 0.000 119.901 119.914 -0.022 0.000 2.409 308 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 308 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 308 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556