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 3cw2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIYSRSKLPS EGEILIATVK QVFDYGSYVS LDEYGGLQAF LPWSEVSSKW DATA SEQUENCE VKNIRDVLKE NRKVIVKVIR VDRRKGTVDV SLKKVTDDER RKKNLQWKKI DATA SEQUENCE QRLDKILELV SQKLKLSEKD AWEQVAWKLE AKYGDPITAI EKAVKEGEKI DATA SEQUENCE LIDAGVPEIW VKPLLEEASK HAEERKVKMS GLITVRTNEP LGVEKIKEVI DATA SEQUENCE SKALENIEQD YESLLNIKIY TIGAPRYRVD VVGTNPKEAS EALNQIISNL DATA SEQUENCE IKIGKEENVD ISVVKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.926 176.300 -0.623 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.339 0.000 1.302 2 I N 2.955 123.087 120.570 -0.730 0.000 2.488 2 I HA 0.521 4.691 4.170 -0.000 0.000 0.299 2 I C -1.292 174.078 176.117 -1.245 0.000 0.984 2 I CA -0.555 60.202 61.300 -0.905 0.000 1.250 2 I CB 1.387 39.221 38.000 -0.277 0.000 1.389 2 I HN 0.632 nan 8.210 nan 0.000 0.488 3 Y N 1.899 121.742 120.300 -0.762 0.000 2.805 3 Y HA 0.615 5.165 4.550 -0.000 0.000 0.323 3 Y C 0.008 175.871 175.900 -0.062 0.000 1.279 3 Y CA -0.873 57.017 58.100 -0.351 0.000 1.103 3 Y CB 1.811 40.014 38.460 -0.428 0.000 1.324 3 Y HN 0.452 nan 8.280 nan 0.000 0.498 4 S N -0.890 114.959 115.700 0.248 0.000 2.537 4 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 4 S C 0.010 174.704 174.600 0.157 0.000 1.142 4 S CA -0.772 57.385 58.200 -0.071 0.000 0.870 4 S CB 1.435 64.152 63.200 -0.805 0.000 1.112 4 S HN 0.710 nan 8.310 nan 0.000 0.466 5 R N 1.239 121.615 120.500 -0.208 0.000 2.075 5 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 5 R C 0.722 177.073 176.300 0.084 0.000 1.140 5 R CA 1.569 57.651 56.100 -0.031 0.000 0.928 5 R CB -0.747 29.295 30.300 -0.431 0.000 0.834 5 R HN 0.774 nan 8.270 nan 0.000 0.429 6 S N 1.815 117.535 115.700 0.033 0.000 2.509 6 S HA 0.072 4.542 4.470 -0.000 0.000 0.287 6 S C 0.438 175.182 174.600 0.241 0.000 1.248 6 S CA -0.420 57.863 58.200 0.138 0.000 1.089 6 S CB 1.283 64.586 63.200 0.171 0.000 0.900 6 S HN 0.066 nan 8.310 nan 0.000 0.496 7 K N 2.265 122.774 120.400 0.182 0.000 2.211 7 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 7 K C 0.201 176.926 176.600 0.208 0.000 1.047 7 K CA 1.091 57.489 56.287 0.184 0.000 0.935 7 K CB -0.370 32.197 32.500 0.112 0.000 0.728 7 K HN 0.670 nan 8.250 nan 0.000 0.452 8 L N -0.509 120.812 121.223 0.163 0.000 2.371 8 L HA 0.383 4.723 4.340 -0.000 0.000 0.262 8 L C -2.264 174.557 176.870 -0.082 0.000 1.006 8 L CA -2.595 52.258 54.840 0.021 0.000 0.818 8 L CB 2.199 44.251 42.059 -0.011 0.000 1.354 8 L HN -0.213 nan 8.230 nan 0.000 0.415 9 P HA 0.234 nan 4.420 nan 0.000 0.335 9 P C -0.526 176.676 177.300 -0.163 0.000 1.379 9 P CA -0.189 62.621 63.100 -0.483 0.000 0.794 9 P CB 0.442 31.767 31.700 -0.625 0.000 1.849 10 S N -2.699 112.922 115.700 -0.133 0.000 3.341 10 S HA 0.383 4.853 4.470 -0.000 0.000 0.326 10 S C -1.056 173.503 174.600 -0.068 0.000 1.178 10 S CA -0.654 57.506 58.200 -0.068 0.000 1.002 10 S CB 0.474 63.656 63.200 -0.030 0.000 1.385 10 S HN 0.356 nan 8.310 nan 0.000 0.710 11 E N 0.145 120.317 120.200 -0.046 0.000 2.101 11 E HA 0.510 4.860 4.350 -0.000 0.000 0.260 11 E C 0.380 176.957 176.600 -0.037 0.000 0.897 11 E CA 0.003 56.376 56.400 -0.044 0.000 0.744 11 E CB 0.243 29.922 29.700 -0.036 0.000 1.140 11 E HN 1.324 nan 8.360 nan 0.000 0.419 12 G N 4.068 112.842 108.800 -0.042 0.000 2.192 12 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.193 12 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.193 12 G C 0.020 174.903 174.900 -0.028 0.000 0.999 12 G CA -0.036 45.044 45.100 -0.034 0.000 0.659 12 G HN 0.560 nan 8.290 nan 0.000 0.503 13 E N 0.668 120.848 120.200 -0.033 0.000 2.223 13 E HA 0.476 4.826 4.350 -0.000 0.000 0.282 13 E C 0.021 176.609 176.600 -0.019 0.000 1.046 13 E CA -0.738 55.654 56.400 -0.015 0.000 0.857 13 E CB 0.268 29.962 29.700 -0.011 0.000 1.055 13 E HN 0.181 nan 8.360 nan 0.000 0.409 14 I N 5.676 126.246 120.570 -0.000 0.000 2.441 14 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 14 I C -0.563 175.564 176.117 0.018 0.000 1.049 14 I CA 0.021 61.317 61.300 -0.006 0.000 1.381 14 I CB 0.762 38.759 38.000 -0.005 0.000 1.409 14 I HN 0.402 nan 8.210 nan 0.000 0.523 15 L N 5.952 127.170 121.223 -0.007 0.000 2.671 15 L HA 0.616 4.956 4.340 -0.000 0.000 0.259 15 L C -1.074 175.752 176.870 -0.074 0.000 1.021 15 L CA -0.805 54.041 54.840 0.011 0.000 0.871 15 L CB 0.793 42.898 42.059 0.077 0.000 1.472 15 L HN 0.100 nan 8.230 nan 0.000 0.410 16 I N 1.779 122.269 120.570 -0.134 0.000 2.312 16 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 16 I C 0.438 176.405 176.117 -0.250 0.000 1.031 16 I CA -0.056 61.050 61.300 -0.322 0.000 1.293 16 I CB 0.766 38.296 38.000 -0.783 0.000 1.403 16 I HN 0.942 nan 8.210 nan 0.000 0.484 17 A N 4.906 127.605 122.820 -0.203 0.000 2.356 17 A HA 0.739 5.059 4.320 -0.000 0.000 0.323 17 A C -0.139 177.361 177.584 -0.141 0.000 1.119 17 A CA -0.547 51.409 52.037 -0.135 0.000 0.790 17 A CB 1.638 20.579 19.000 -0.097 0.000 1.273 17 A HN 0.602 nan 8.150 nan 0.000 0.452 18 T N 0.818 115.319 114.554 -0.088 0.000 2.792 18 T HA 0.451 4.801 4.350 -0.000 0.000 0.280 18 T C -0.492 174.184 174.700 -0.041 0.000 0.990 18 T CA -0.388 61.672 62.100 -0.067 0.000 0.960 18 T CB 0.370 69.216 68.868 -0.036 0.000 0.939 18 T HN 0.729 nan 8.240 nan 0.000 0.439 19 V N 7.870 127.755 119.914 -0.049 0.000 2.484 19 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 19 V C 1.636 177.720 176.094 -0.017 0.000 0.976 19 V CA 0.585 62.859 62.300 -0.043 0.000 1.141 19 V CB -0.653 31.136 31.823 -0.057 0.000 0.975 19 V HN 0.927 nan 8.190 nan 0.000 0.466 20 K N 3.070 123.477 120.400 0.012 0.000 1.974 20 K HA -0.000 4.320 4.320 -0.000 0.000 0.211 20 K C 0.867 177.487 176.600 0.033 0.000 1.039 20 K CA 0.851 57.164 56.287 0.043 0.000 0.947 20 K CB 0.069 32.623 32.500 0.090 0.000 0.735 20 K HN 0.655 nan 8.250 nan 0.000 0.441 21 Q N -0.415 119.424 119.800 0.066 0.000 2.576 21 Q HA 0.467 4.807 4.340 -0.000 0.000 0.249 21 Q C -0.947 174.937 176.000 -0.194 0.000 1.041 21 Q CA -0.674 55.101 55.803 -0.048 0.000 0.928 21 Q CB 1.971 30.852 28.738 0.237 0.000 1.302 21 Q HN 0.037 nan 8.270 nan 0.000 0.504 22 V N 0.860 120.470 119.914 -0.507 0.000 3.266 22 V HA 0.358 4.478 4.120 -0.000 0.000 0.246 22 V C -1.927 173.918 176.094 -0.415 0.000 0.914 22 V CA -0.201 61.899 62.300 -0.333 0.000 1.015 22 V CB -0.208 31.500 31.823 -0.192 0.000 0.975 22 V HN 0.669 nan 8.190 nan 0.000 0.512 23 F N 2.702 122.756 119.950 0.173 0.000 2.697 23 F HA 0.693 5.220 4.527 -0.000 0.000 0.386 23 F C 1.094 177.016 175.800 0.203 0.000 1.154 23 F CA -0.671 57.449 58.000 0.199 0.000 1.108 23 F CB 1.093 40.253 39.000 0.266 0.000 1.429 23 F HN 0.261 nan 8.300 nan 0.000 0.509 24 D N -1.367 119.247 120.400 0.356 0.000 2.392 24 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 24 D C 1.231 177.450 176.300 -0.135 0.000 1.046 24 D CA 0.624 54.630 54.000 0.010 0.000 0.865 24 D CB -0.000 40.862 40.800 0.104 0.000 0.969 24 D HN 0.486 nan 8.370 nan 0.000 0.509 25 Y N 1.304 121.691 120.300 0.145 0.000 2.397 25 Y HA 0.331 4.881 4.550 -0.000 0.000 0.292 25 Y C 0.503 176.725 175.900 0.536 0.000 1.115 25 Y CA 0.864 59.098 58.100 0.223 0.000 1.208 25 Y CB 0.769 39.306 38.460 0.129 0.000 1.046 25 Y HN -0.114 nan 8.280 nan 0.000 0.552 26 G N 0.116 109.299 108.800 0.640 0.000 2.269 26 G HA2 0.285 4.245 3.960 -0.000 0.000 0.297 26 G HA3 0.285 4.245 3.960 -0.000 0.000 0.297 26 G C -1.715 173.217 174.900 0.054 0.000 1.340 26 G CA -0.472 44.855 45.100 0.378 0.000 1.240 26 G HN 0.071 nan 8.290 nan 0.000 0.596 27 S N 2.174 117.776 115.700 -0.163 0.000 2.466 27 S HA 0.621 5.091 4.470 -0.000 0.000 0.313 27 S C -0.077 174.242 174.600 -0.467 0.000 1.078 27 S CA -0.611 57.410 58.200 -0.297 0.000 1.115 27 S CB -0.324 62.741 63.200 -0.224 0.000 1.006 27 S HN 0.383 nan 8.310 nan 0.000 0.487 28 Y N 2.547 122.895 120.300 0.080 0.000 2.334 28 Y HA 0.735 5.285 4.550 -0.000 0.000 0.325 28 Y C 0.660 176.548 175.900 -0.019 0.000 1.308 28 Y CA -0.651 57.497 58.100 0.080 0.000 1.389 28 Y CB 0.788 39.353 38.460 0.175 0.000 1.328 28 Y HN 0.356 nan 8.280 nan 0.000 0.532 29 V N -0.025 119.985 119.914 0.160 0.000 3.264 29 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 29 V C -1.665 174.459 176.094 0.050 0.000 1.429 29 V CA -0.737 61.591 62.300 0.047 0.000 1.053 29 V CB 2.520 34.319 31.823 -0.040 0.000 1.128 29 V HN 0.853 nan 8.190 nan 0.000 0.452 30 S N 3.991 119.702 115.700 0.020 0.000 2.519 30 S HA 0.717 5.187 4.470 -0.000 0.000 0.309 30 S C -0.940 173.665 174.600 0.008 0.000 1.100 30 S CA -0.712 57.502 58.200 0.024 0.000 1.059 30 S CB 1.311 64.529 63.200 0.031 0.000 1.008 30 S HN 0.774 nan 8.310 nan 0.000 0.478 31 L N 3.374 124.611 121.223 0.024 0.000 2.312 31 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 31 L C 0.452 177.373 176.870 0.085 0.000 1.091 31 L CA -0.715 54.148 54.840 0.039 0.000 0.846 31 L CB -0.107 41.980 42.059 0.046 0.000 1.219 31 L HN 0.641 nan 8.230 nan 0.000 0.439 32 D N 2.182 122.618 120.400 0.061 0.000 2.087 32 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 32 D C 1.848 178.219 176.300 0.119 0.000 0.993 32 D CA 1.594 55.655 54.000 0.102 0.000 0.828 32 D CB 0.142 41.052 40.800 0.184 0.000 0.968 32 D HN 0.633 nan 8.370 nan 0.000 0.448 33 E N -0.021 120.293 120.200 0.190 0.000 2.515 33 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 33 E C 0.491 177.094 176.600 0.006 0.000 1.071 33 E CA 0.591 57.075 56.400 0.140 0.000 0.880 33 E CB -0.559 29.271 29.700 0.217 0.000 0.828 33 E HN 0.462 nan 8.360 nan 0.000 0.540 34 Y N -0.012 120.307 120.300 0.031 0.000 2.720 34 Y HA 0.384 4.934 4.550 -0.000 0.000 0.268 34 Y C 1.241 177.167 175.900 0.044 0.000 1.142 34 Y CA 0.139 58.265 58.100 0.043 0.000 1.193 34 Y CB 1.110 39.590 38.460 0.034 0.000 1.176 34 Y HN 0.204 nan 8.280 nan 0.000 0.542 35 G N -0.397 108.450 108.800 0.078 0.000 2.132 35 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 35 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 35 G C 0.887 175.819 174.900 0.054 0.000 0.989 35 G CA 0.092 45.230 45.100 0.064 0.000 0.676 35 G HN 1.128 nan 8.290 nan 0.000 0.522 36 G N -0.628 108.202 108.800 0.051 0.000 2.338 36 G HA2 0.002 3.962 3.960 -0.000 0.000 0.296 36 G HA3 0.002 3.962 3.960 -0.000 0.000 0.296 36 G C 0.584 175.518 174.900 0.056 0.000 1.040 36 G CA 1.067 46.194 45.100 0.046 0.000 1.004 36 G HN 2.169 nan 8.290 nan 0.000 0.509 37 L N -2.805 118.462 121.223 0.074 0.000 2.479 37 L HA 0.863 5.203 4.340 -0.000 0.000 0.249 37 L C 0.517 177.414 176.870 0.046 0.000 1.178 37 L CA -1.217 53.659 54.840 0.061 0.000 0.811 37 L CB 0.706 42.807 42.059 0.070 0.000 1.187 37 L HN 0.103 nan 8.230 nan 0.000 0.480 38 Q N 1.083 120.907 119.800 0.040 0.000 2.295 38 Q HA 0.605 4.945 4.340 -0.000 0.000 0.259 38 Q C -0.540 175.502 176.000 0.069 0.000 0.976 38 Q CA 0.355 56.188 55.803 0.051 0.000 0.923 38 Q CB 1.416 30.169 28.738 0.024 0.000 1.185 38 Q HN 0.862 nan 8.270 nan 0.000 0.410 39 A N 3.628 126.510 122.820 0.104 0.000 3.184 39 A HA 0.904 5.224 4.320 -0.000 0.000 0.206 39 A C -1.474 176.261 177.584 0.253 0.000 1.262 39 A CA -0.506 51.596 52.037 0.109 0.000 0.891 39 A CB 0.853 19.870 19.000 0.027 0.000 1.526 39 A HN 0.777 nan 8.150 nan 0.000 0.508 40 F N -1.496 118.431 119.950 -0.038 0.000 2.652 40 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 40 F C -2.218 173.440 175.800 -0.237 0.000 1.115 40 F CA -0.598 57.330 58.000 -0.121 0.000 1.053 40 F CB 1.457 40.381 39.000 -0.127 0.000 1.297 40 F HN 0.473 nan 8.300 nan 0.000 0.471 41 L N 9.027 129.550 121.223 -1.168 0.000 2.294 41 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 41 L C -2.440 173.457 176.870 -1.621 0.000 1.015 41 L CA -2.152 52.078 54.840 -1.016 0.000 0.831 41 L CB 0.922 42.629 42.059 -0.587 0.000 1.217 41 L HN 0.395 nan 8.230 nan 0.000 0.420 42 P HA 0.106 nan 4.420 nan 0.000 0.300 42 P C -0.188 176.452 177.300 -1.099 0.000 1.294 42 P CA 0.399 62.667 63.100 -1.386 0.000 0.757 42 P CB 0.354 31.653 31.700 -0.668 0.000 1.377 43 W N -1.306 119.783 121.300 -0.351 0.000 2.780 43 W HA 0.032 4.692 4.660 -0.000 0.000 0.272 43 W C 2.435 178.832 176.519 -0.202 0.000 1.116 43 W CA 0.781 57.913 57.345 -0.354 0.000 1.600 43 W CB -1.486 27.548 29.460 -0.710 0.000 1.086 43 W HN 0.179 nan 8.180 nan 0.000 0.584 44 S N 0.448 116.150 115.700 0.003 0.000 2.507 44 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 44 S C 0.704 175.278 174.600 -0.043 0.000 0.988 44 S CA 0.794 58.999 58.200 0.009 0.000 0.944 44 S CB -0.495 62.706 63.200 0.002 0.000 0.762 44 S HN 0.102 nan 8.310 nan 0.000 0.526 45 E N 1.529 121.659 120.200 -0.118 0.000 2.148 45 E HA 0.330 4.680 4.350 -0.000 0.000 0.308 45 E C 0.428 176.960 176.600 -0.114 0.000 1.278 45 E CA -0.044 56.274 56.400 -0.137 0.000 1.368 45 E CB 0.587 30.156 29.700 -0.218 0.000 1.229 45 E HN 0.394 nan 8.360 nan 0.000 0.494 46 V N -0.492 119.387 119.914 -0.059 0.000 3.930 46 V HA 0.143 4.263 4.120 -0.000 0.000 0.172 46 V C 0.577 176.658 176.094 -0.020 0.000 1.399 46 V CA 0.911 63.187 62.300 -0.041 0.000 1.191 46 V CB 0.840 32.654 31.823 -0.015 0.000 1.204 46 V HN 0.332 nan 8.190 nan 0.000 0.584 47 S N -0.524 115.175 115.700 -0.000 0.000 3.172 47 S HA 0.283 4.753 4.470 -0.000 0.000 0.150 47 S C 0.049 174.661 174.600 0.021 0.000 0.815 47 S CA 0.877 59.080 58.200 0.005 0.000 1.474 47 S CB -0.518 62.684 63.200 0.004 0.000 1.136 47 S HN 1.498 nan 8.310 nan 0.000 0.638 48 S N 0.915 116.637 115.700 0.036 0.000 3.070 48 S HA 0.747 5.217 4.470 -0.000 0.000 0.320 48 S C -1.706 172.941 174.600 0.078 0.000 1.215 48 S CA -0.811 57.423 58.200 0.055 0.000 0.956 48 S CB 0.876 64.116 63.200 0.067 0.000 1.337 48 S HN 0.432 nan 8.310 nan 0.000 0.639 49 K N -0.821 119.646 120.400 0.112 0.000 2.323 49 K HA 0.572 4.892 4.320 -0.000 0.000 0.259 49 K C -1.012 175.760 176.600 0.286 0.000 0.947 49 K CA -0.550 55.832 56.287 0.158 0.000 0.819 49 K CB 0.580 33.161 32.500 0.135 0.000 1.109 49 K HN 0.876 nan 8.250 nan 0.000 0.429 50 W N 4.064 125.428 121.300 0.107 0.000 5.963 50 W HA -0.334 4.326 4.660 -0.000 0.000 0.400 50 W C -0.272 176.282 176.519 0.058 0.000 1.530 50 W CA 0.578 57.982 57.345 0.099 0.000 1.004 50 W CB -1.081 28.389 29.460 0.017 0.000 2.706 50 W HN 0.733 nan 8.180 nan 0.000 1.495 51 V N -1.032 119.119 119.914 0.394 0.000 0.692 51 V HA -0.445 3.675 4.120 -0.000 0.000 0.092 51 V C 1.286 177.503 176.094 0.206 0.000 0.767 51 V CA 1.978 64.451 62.300 0.288 0.000 3.096 51 V CB -1.223 30.804 31.823 0.340 0.000 0.182 51 V HN 0.563 nan 8.190 nan 0.000 0.059 52 K N -1.401 119.085 120.400 0.143 0.000 2.026 52 K HA 0.232 4.552 4.320 -0.000 0.000 0.125 52 K C -0.026 176.604 176.600 0.050 0.000 2.119 52 K CA 0.293 56.625 56.287 0.074 0.000 1.133 52 K CB 0.245 32.779 32.500 0.057 0.000 2.262 52 K HN 0.860 nan 8.250 nan 0.000 0.449 53 N N 1.139 119.877 118.700 0.063 0.000 2.827 53 N HA 0.203 4.943 4.740 -0.000 0.000 0.248 53 N C -1.760 173.781 175.510 0.052 0.000 1.074 53 N CA -0.596 52.482 53.050 0.047 0.000 1.042 53 N CB 1.546 40.049 38.487 0.027 0.000 1.684 53 N HN 0.209 nan 8.380 nan 0.000 0.542 54 I N 1.247 121.847 120.570 0.051 0.000 2.212 54 I HA 0.426 4.596 4.170 -0.000 0.000 0.285 54 I C 0.937 177.064 176.117 0.017 0.000 1.116 54 I CA -0.299 61.026 61.300 0.041 0.000 1.644 54 I CB -0.633 37.395 38.000 0.047 0.000 1.485 54 I HN 0.177 nan 8.210 nan 0.000 0.728 55 R N 0.987 121.495 120.500 0.013 0.000 3.091 55 R HA 0.526 4.866 4.340 -0.000 0.000 0.197 55 R C 0.243 176.540 176.300 -0.004 0.000 1.554 55 R CA -0.945 55.158 56.100 0.004 0.000 0.895 55 R CB -0.498 29.806 30.300 0.007 0.000 2.235 55 R HN 0.435 nan 8.270 nan 0.000 0.512 56 D N -0.866 119.531 120.400 -0.004 0.000 3.369 56 D HA -0.228 4.412 4.640 -0.000 0.000 0.217 56 D C 0.902 177.193 176.300 -0.015 0.000 1.532 56 D CA 2.314 56.309 54.000 -0.009 0.000 1.126 56 D CB -0.710 40.083 40.800 -0.011 0.000 0.683 56 D HN 0.266 nan 8.370 nan 0.000 0.827 57 V N -1.374 118.527 119.914 -0.022 0.000 3.444 57 V HA 0.128 4.248 4.120 -0.000 0.000 0.271 57 V C 1.528 177.600 176.094 -0.037 0.000 1.188 57 V CA 0.837 63.120 62.300 -0.029 0.000 1.168 57 V CB -0.336 31.466 31.823 -0.035 0.000 0.810 57 V HN 0.474 nan 8.190 nan 0.000 0.500 58 L N 2.460 123.661 121.223 -0.037 0.000 2.533 58 L HA 0.419 4.759 4.340 -0.000 0.000 0.239 58 L C 0.137 176.983 176.870 -0.040 0.000 1.376 58 L CA 0.766 55.578 54.840 -0.046 0.000 1.240 58 L CB -1.082 40.950 42.059 -0.044 0.000 1.487 58 L HN 0.397 nan 8.230 nan 0.000 0.419 59 K N 2.315 122.693 120.400 -0.037 0.000 2.920 59 K HA 0.205 4.525 4.320 -0.000 0.000 0.175 59 K C 0.173 176.754 176.600 -0.030 0.000 1.099 59 K CA -0.256 56.013 56.287 -0.031 0.000 0.939 59 K CB 1.120 33.609 32.500 -0.019 0.000 1.148 59 K HN 0.166 nan 8.250 nan 0.000 0.613 60 E N -0.475 119.700 120.200 -0.042 0.000 4.067 60 E HA -0.243 4.107 4.350 -0.000 0.000 0.346 60 E C -0.238 176.349 176.600 -0.022 0.000 0.613 60 E CA 1.261 57.641 56.400 -0.033 0.000 1.252 60 E CB -0.877 28.810 29.700 -0.021 0.000 1.731 60 E HN 0.590 nan 8.360 nan 0.000 0.406 61 N N -0.032 118.655 118.700 -0.022 0.000 2.929 61 N HA 0.337 5.077 4.740 -0.000 0.000 0.245 61 N C -1.795 173.701 175.510 -0.024 0.000 1.081 61 N CA -0.210 52.830 53.050 -0.017 0.000 1.048 61 N CB 1.043 39.529 38.487 -0.001 0.000 1.629 61 N HN 0.020 nan 8.380 nan 0.000 0.598 62 R N 1.453 121.930 120.500 -0.038 0.000 2.687 62 R HA 0.233 4.573 4.340 -0.000 0.000 0.265 62 R C -0.689 175.556 176.300 -0.091 0.000 1.048 62 R CA -0.536 55.532 56.100 -0.052 0.000 0.884 62 R CB 0.805 31.072 30.300 -0.054 0.000 1.258 62 R HN 0.711 nan 8.270 nan 0.000 0.469 63 K N 0.178 120.508 120.400 -0.118 0.000 3.277 63 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 63 K C 0.504 176.974 176.600 -0.218 0.000 1.182 63 K CA -0.389 55.761 56.287 -0.228 0.000 1.219 63 K CB -0.404 31.921 32.500 -0.292 0.000 1.373 63 K HN 0.311 nan 8.250 nan 0.000 0.392 64 V N 0.012 119.829 119.914 -0.162 0.000 2.475 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.292 64 V C 0.523 176.522 176.094 -0.157 0.000 1.003 64 V CA -0.547 61.671 62.300 -0.138 0.000 1.120 64 V CB -0.354 31.399 31.823 -0.116 0.000 0.937 64 V HN 0.563 nan 8.190 nan 0.000 0.476 65 I N 7.510 127.996 120.570 -0.140 0.000 2.363 65 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 65 I C 0.189 176.245 176.117 -0.101 0.000 1.075 65 I CA -0.180 61.044 61.300 -0.127 0.000 1.333 65 I CB 0.624 38.563 38.000 -0.101 0.000 1.415 65 I HN 0.805 nan 8.210 nan 0.000 0.502 66 V N 4.618 124.471 119.914 -0.101 0.000 3.181 66 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 66 V C -0.180 175.867 176.094 -0.080 0.000 1.173 66 V CA -0.727 61.515 62.300 -0.096 0.000 1.052 66 V CB 1.748 33.502 31.823 -0.113 0.000 1.123 66 V HN 0.800 nan 8.190 nan 0.000 0.454 67 K N -0.514 119.837 120.400 -0.082 0.000 2.522 67 K HA 0.875 5.195 4.320 -0.000 0.000 0.258 67 K C -1.314 175.236 176.600 -0.082 0.000 0.981 67 K CA -0.126 56.119 56.287 -0.071 0.000 1.491 67 K CB 1.627 34.088 32.500 -0.064 0.000 2.722 67 K HN 0.841 nan 8.250 nan 0.000 0.934 68 V N 1.202 121.070 119.914 -0.078 0.000 3.062 68 V HA 0.187 4.307 4.120 -0.000 0.000 0.261 68 V C -1.052 175.001 176.094 -0.069 0.000 1.772 68 V CA -0.541 61.710 62.300 -0.082 0.000 0.967 68 V CB 1.576 33.340 31.823 -0.099 0.000 1.331 68 V HN 0.763 nan 8.190 nan 0.000 0.459 69 I N 1.662 122.193 120.570 -0.066 0.000 3.474 69 I HA 0.530 4.700 4.170 -0.000 0.000 0.278 69 I C 0.615 176.701 176.117 -0.051 0.000 0.889 69 I CA -0.723 60.544 61.300 -0.055 0.000 2.435 69 I CB 0.131 38.099 38.000 -0.053 0.000 1.593 69 I HN 0.443 nan 8.210 nan 0.000 0.477 70 R N 2.514 122.985 120.500 -0.048 0.000 2.594 70 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 70 R C -0.330 175.942 176.300 -0.046 0.000 1.074 70 R CA -0.070 56.004 56.100 -0.044 0.000 1.105 70 R CB 1.632 31.906 30.300 -0.044 0.000 1.008 70 R HN 0.472 nan 8.270 nan 0.000 0.472 71 V N -1.818 118.071 119.914 -0.042 0.000 3.164 71 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 71 V C -0.927 175.147 176.094 -0.034 0.000 1.188 71 V CA -0.861 61.414 62.300 -0.042 0.000 1.058 71 V CB 2.330 34.129 31.823 -0.041 0.000 1.110 71 V HN 0.765 nan 8.190 nan 0.000 0.453 72 D N -0.184 120.198 120.400 -0.029 0.000 2.362 72 D HA 0.324 4.964 4.640 -0.000 0.000 0.228 72 D C 0.221 176.512 176.300 -0.014 0.000 1.326 72 D CA -0.370 53.617 54.000 -0.022 0.000 0.927 72 D CB 1.054 41.840 40.800 -0.024 0.000 1.501 72 D HN 0.493 nan 8.370 nan 0.000 0.519 73 R N 2.129 122.623 120.500 -0.010 0.000 2.335 73 R HA 0.245 4.585 4.340 -0.000 0.000 0.223 73 R C 1.165 177.465 176.300 -0.000 0.000 0.940 73 R CA 0.109 56.208 56.100 -0.002 0.000 1.086 73 R CB 0.256 30.556 30.300 0.001 0.000 1.073 73 R HN 0.417 nan 8.270 nan 0.000 0.504 74 R N -0.367 120.130 120.500 -0.004 0.000 2.167 74 R HA 0.156 4.496 4.340 -0.000 0.000 0.201 74 R C 1.416 177.714 176.300 -0.003 0.000 1.024 74 R CA 0.571 56.669 56.100 -0.004 0.000 1.053 74 R CB 0.437 30.733 30.300 -0.006 0.000 0.987 74 R HN 0.004 nan 8.270 nan 0.000 0.493 75 K N -1.316 119.081 120.400 -0.006 0.000 2.412 75 K HA 0.239 4.559 4.320 -0.000 0.000 0.201 75 K C 0.035 176.633 176.600 -0.003 0.000 1.275 75 K CA 0.625 56.909 56.287 -0.005 0.000 0.910 75 K CB 1.665 34.160 32.500 -0.009 0.000 1.346 75 K HN 0.211 nan 8.250 nan 0.000 0.490 76 G N 2.695 111.491 108.800 -0.006 0.000 2.766 76 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.208 76 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.208 76 G C -0.500 174.396 174.900 -0.006 0.000 0.991 76 G CA -0.242 44.856 45.100 -0.003 0.000 1.212 76 G HN 0.201 nan 8.290 nan 0.000 0.617 77 T N -2.247 112.300 114.554 -0.013 0.000 2.893 77 T HA 0.835 5.185 4.350 -0.000 0.000 0.293 77 T C -0.586 174.104 174.700 -0.016 0.000 1.027 77 T CA -0.949 61.145 62.100 -0.011 0.000 0.988 77 T CB 3.157 72.009 68.868 -0.026 0.000 1.043 77 T HN 1.097 nan 8.240 nan 0.000 0.461 78 V N 2.018 121.933 119.914 0.002 0.000 2.760 78 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 78 V C -1.386 174.722 176.094 0.024 0.000 1.077 78 V CA -0.842 61.450 62.300 -0.015 0.000 0.910 78 V CB 2.166 33.961 31.823 -0.046 0.000 1.008 78 V HN 1.001 nan 8.190 nan 0.000 0.424 79 D N 3.085 123.485 120.400 -0.001 0.000 2.471 79 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 79 D C -0.152 176.117 176.300 -0.050 0.000 1.116 79 D CA -0.053 53.961 54.000 0.023 0.000 0.853 79 D CB 2.205 43.024 40.800 0.032 0.000 1.123 79 D HN 0.495 nan 8.370 nan 0.000 0.540 80 V N -0.136 119.723 119.914 -0.092 0.000 3.211 80 V HA 0.895 5.015 4.120 -0.000 0.000 0.319 80 V C -0.038 175.964 176.094 -0.155 0.000 1.096 80 V CA -0.765 61.463 62.300 -0.120 0.000 1.029 80 V CB 1.886 33.634 31.823 -0.126 0.000 1.137 80 V HN 0.528 nan 8.190 nan 0.000 0.453 81 S N 1.739 117.358 115.700 -0.134 0.000 2.775 81 S HA 0.455 4.925 4.470 -0.000 0.000 0.277 81 S C -0.641 173.889 174.600 -0.117 0.000 1.156 81 S CA -0.438 57.680 58.200 -0.137 0.000 1.081 81 S CB 0.814 63.948 63.200 -0.109 0.000 1.054 81 S HN 0.994 nan 8.310 nan 0.000 0.482 82 L N 3.498 124.643 121.223 -0.129 0.000 2.533 82 L HA 0.410 4.750 4.340 -0.000 0.000 0.239 82 L C 0.787 177.608 176.870 -0.082 0.000 1.376 82 L CA 0.147 54.925 54.840 -0.104 0.000 1.240 82 L CB -0.379 41.612 42.059 -0.113 0.000 1.487 82 L HN 0.994 nan 8.230 nan 0.000 0.419 83 K N -0.507 119.851 120.400 -0.071 0.000 3.055 83 K HA 0.065 4.385 4.320 -0.000 0.000 0.190 83 K C 1.323 177.896 176.600 -0.045 0.000 1.786 83 K CA -0.238 56.017 56.287 -0.054 0.000 1.423 83 K CB 0.249 32.715 32.500 -0.056 0.000 2.075 83 K HN 0.132 nan 8.250 nan 0.000 0.629 84 K N 1.419 121.789 120.400 -0.049 0.000 2.439 84 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 84 K C 0.102 176.680 176.600 -0.036 0.000 1.041 84 K CA 0.385 56.648 56.287 -0.040 0.000 0.970 84 K CB 0.339 32.812 32.500 -0.044 0.000 0.773 84 K HN -0.049 nan 8.250 nan 0.000 0.479 85 V N 3.110 122.999 119.914 -0.041 0.000 2.529 85 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 85 V C 0.523 176.601 176.094 -0.027 0.000 1.028 85 V CA 0.162 62.441 62.300 -0.035 0.000 1.074 85 V CB 0.680 32.478 31.823 -0.042 0.000 0.958 85 V HN 0.210 nan 8.190 nan 0.000 0.481 86 T N 3.618 118.159 114.554 -0.020 0.000 2.900 86 T HA 0.000 4.350 4.350 -0.000 0.000 0.307 86 T C 1.126 175.819 174.700 -0.013 0.000 1.065 86 T CA -0.186 61.906 62.100 -0.015 0.000 1.105 86 T CB 0.640 69.502 68.868 -0.011 0.000 0.979 86 T HN 0.820 nan 8.240 nan 0.000 0.544 87 D N 1.019 121.413 120.400 -0.010 0.000 2.178 87 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 87 D C 1.640 177.939 176.300 -0.003 0.000 0.974 87 D CA 1.064 55.060 54.000 -0.007 0.000 0.841 87 D CB -0.064 40.733 40.800 -0.005 0.000 0.953 87 D HN 0.761 nan 8.370 nan 0.000 0.478 88 D N -0.419 119.980 120.400 -0.001 0.000 2.277 88 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 88 D C 1.524 177.827 176.300 0.005 0.000 0.962 88 D CA 0.616 54.619 54.000 0.004 0.000 0.865 88 D CB -0.570 40.233 40.800 0.004 0.000 0.939 88 D HN 0.237 nan 8.370 nan 0.000 0.510 89 E N -0.060 120.140 120.200 0.001 0.000 2.347 89 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 89 E C 1.965 178.566 176.600 0.001 0.000 1.008 89 E CA 0.095 56.496 56.400 0.002 0.000 0.852 89 E CB -0.021 29.676 29.700 -0.005 0.000 0.783 89 E HN 0.275 nan 8.360 nan 0.000 0.505 90 R N 1.270 121.769 120.500 -0.003 0.000 2.115 90 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 90 R C 2.003 178.309 176.300 0.009 0.000 1.100 90 R CA 1.081 57.178 56.100 -0.005 0.000 0.980 90 R CB 0.166 30.460 30.300 -0.010 0.000 0.875 90 R HN 0.063 nan 8.270 nan 0.000 0.445 91 R N 0.058 120.567 120.500 0.015 0.000 2.080 91 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 91 R C 0.955 177.276 176.300 0.035 0.000 1.107 91 R CA 0.635 56.751 56.100 0.025 0.000 0.980 91 R CB -0.038 30.276 30.300 0.022 0.000 0.879 91 R HN -0.077 nan 8.270 nan 0.000 0.439 92 K N 1.531 121.948 120.400 0.030 0.000 3.225 92 K HA 0.037 4.357 4.320 -0.000 0.000 0.282 92 K C 0.426 177.053 176.600 0.046 0.000 1.060 92 K CA 0.456 56.765 56.287 0.036 0.000 1.186 92 K CB 0.712 33.227 32.500 0.026 0.000 1.214 92 K HN 0.031 nan 8.250 nan 0.000 0.428 93 K N -0.736 119.697 120.400 0.056 0.000 2.350 93 K HA -0.000 4.320 4.320 -0.000 0.000 0.160 93 K C 1.029 177.689 176.600 0.100 0.000 1.946 93 K CA 0.292 56.623 56.287 0.073 0.000 1.138 93 K CB -0.347 32.177 32.500 0.041 0.000 1.916 93 K HN -0.037 nan 8.250 nan 0.000 0.522 94 N N 0.883 119.630 118.700 0.078 0.000 2.244 94 N HA 0.014 4.754 4.740 -0.000 0.000 0.183 94 N C 1.275 176.876 175.510 0.152 0.000 1.016 94 N CA 1.517 54.625 53.050 0.096 0.000 0.866 94 N CB 0.098 38.620 38.487 0.059 0.000 0.980 94 N HN 0.370 nan 8.380 nan 0.000 0.430 95 L N -0.445 120.852 121.223 0.122 0.000 2.307 95 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 95 L C 1.307 178.256 176.870 0.132 0.000 1.099 95 L CA 0.435 55.345 54.840 0.116 0.000 0.816 95 L CB -0.136 41.972 42.059 0.081 0.000 0.952 95 L HN 0.051 nan 8.230 nan 0.000 0.455 96 Q N -0.954 118.935 119.800 0.148 0.000 2.482 96 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 96 Q C 1.547 177.687 176.000 0.233 0.000 0.961 96 Q CA 0.642 56.536 55.803 0.152 0.000 0.945 96 Q CB -0.120 28.698 28.738 0.133 0.000 1.012 96 Q HN 0.535 nan 8.270 nan 0.000 0.515 97 W N -0.025 121.300 121.300 0.041 0.000 2.812 97 W HA 0.042 4.702 4.660 -0.000 0.000 0.263 97 W C 1.359 177.906 176.519 0.047 0.000 1.284 97 W CA 0.563 57.934 57.345 0.044 0.000 1.430 97 W CB 0.397 29.879 29.460 0.036 0.000 1.088 97 W HN 0.100 nan 8.180 nan 0.000 0.623 98 K N 1.240 121.651 120.400 0.019 0.000 2.186 98 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 98 K C 1.792 178.344 176.600 -0.080 0.000 1.052 98 K CA 1.016 57.256 56.287 -0.079 0.000 0.965 98 K CB -0.028 32.481 32.500 0.016 0.000 0.746 98 K HN 0.004 nan 8.250 nan 0.000 0.457 99 K N 0.068 120.458 120.400 -0.017 0.000 2.296 99 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 99 K C 1.639 178.221 176.600 -0.031 0.000 1.048 99 K CA 0.620 56.901 56.287 -0.011 0.000 0.966 99 K CB 0.138 32.657 32.500 0.031 0.000 0.754 99 K HN 0.093 nan 8.250 nan 0.000 0.466 100 I N 0.506 121.048 120.570 -0.046 0.000 3.941 100 I HA -0.035 4.135 4.170 -0.000 0.000 0.321 100 I C 1.861 177.882 176.117 -0.161 0.000 1.284 100 I CA 0.689 61.973 61.300 -0.028 0.000 1.226 100 I CB 0.349 38.397 38.000 0.080 0.000 1.045 100 I HN 0.042 nan 8.210 nan 0.000 0.420 101 Q N -0.305 119.287 119.800 -0.346 0.000 2.391 101 Q HA -0.011 4.329 4.340 -0.000 0.000 0.211 101 Q C 2.223 178.089 176.000 -0.223 0.000 0.908 101 Q CA 0.234 55.779 55.803 -0.430 0.000 0.920 101 Q CB 0.222 28.505 28.738 -0.759 0.000 1.056 101 Q HN 0.370 nan 8.270 nan 0.000 0.523 102 R N 0.097 120.492 120.500 -0.174 0.000 2.073 102 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 102 R C 2.150 178.331 176.300 -0.198 0.000 1.120 102 R CA 1.013 57.020 56.100 -0.155 0.000 0.967 102 R CB -0.197 30.034 30.300 -0.114 0.000 0.862 102 R HN 0.291 nan 8.270 nan 0.000 0.436 103 L N 1.409 122.539 121.223 -0.155 0.000 2.079 103 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 103 L C 1.690 178.437 176.870 -0.205 0.000 1.081 103 L CA 2.210 56.946 54.840 -0.174 0.000 0.752 103 L CB -0.565 41.432 42.059 -0.104 0.000 0.896 103 L HN 0.237 nan 8.230 nan 0.000 0.433 104 D N -0.613 119.743 120.400 -0.074 0.000 2.084 104 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 104 D C 2.158 178.449 176.300 -0.014 0.000 0.985 104 D CA 1.219 55.258 54.000 0.065 0.000 0.826 104 D CB -0.030 40.861 40.800 0.151 0.000 0.978 104 D HN 0.133 nan 8.370 nan 0.000 0.456 105 K N 0.438 120.801 120.400 -0.061 0.000 2.097 105 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 105 K C 2.184 178.734 176.600 -0.083 0.000 1.049 105 K CA 1.027 57.286 56.287 -0.047 0.000 0.933 105 K CB -0.645 31.837 32.500 -0.031 0.000 0.717 105 K HN 0.303 nan 8.250 nan 0.000 0.442 106 I N 0.237 120.703 120.570 -0.174 0.000 2.179 106 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 106 I C 2.048 178.067 176.117 -0.164 0.000 1.088 106 I CA 1.180 62.360 61.300 -0.200 0.000 1.357 106 I CB -0.239 37.589 38.000 -0.287 0.000 1.051 106 I HN 0.096 nan 8.210 nan 0.000 0.409 107 L N 0.105 121.206 121.223 -0.203 0.000 2.141 107 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 107 L C 2.143 178.976 176.870 -0.062 0.000 1.094 107 L CA 1.185 55.904 54.840 -0.201 0.000 0.763 107 L CB -0.443 41.349 42.059 -0.446 0.000 0.908 107 L HN 0.253 nan 8.230 nan 0.000 0.437 108 E N -0.346 119.847 120.200 -0.011 0.000 2.494 108 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 108 E C 1.409 178.024 176.600 0.025 0.000 1.074 108 E CA 0.008 56.444 56.400 0.059 0.000 0.867 108 E CB 0.418 30.174 29.700 0.092 0.000 0.924 108 E HN 0.238 nan 8.360 nan 0.000 0.502 109 L N -1.555 119.658 121.223 -0.017 0.000 2.806 109 L HA 0.143 4.483 4.340 -0.000 0.000 0.242 109 L C 1.483 178.320 176.870 -0.055 0.000 1.068 109 L CA 0.478 55.304 54.840 -0.022 0.000 0.923 109 L CB 0.293 42.341 42.059 -0.018 0.000 1.364 109 L HN -0.047 nan 8.230 nan 0.000 0.511 110 V N 0.157 120.013 119.914 -0.096 0.000 2.358 110 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 110 V C 2.058 178.039 176.094 -0.189 0.000 1.047 110 V CA 1.918 64.119 62.300 -0.164 0.000 1.035 110 V CB -0.496 31.191 31.823 -0.227 0.000 0.658 110 V HN 0.677 nan 8.190 nan 0.000 0.452 111 S N -1.596 114.043 115.700 -0.103 0.000 2.582 111 S HA 0.088 4.558 4.470 -0.000 0.000 0.234 111 S C 1.395 176.030 174.600 0.059 0.000 0.961 111 S CA 0.049 58.241 58.200 -0.015 0.000 0.953 111 S CB 0.295 63.640 63.200 0.241 0.000 0.800 111 S HN 0.601 nan 8.310 nan 0.000 0.471 112 Q N 0.820 120.631 119.800 0.019 0.000 2.389 112 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 112 Q C 1.441 177.454 176.000 0.022 0.000 0.944 112 Q CA 0.666 56.490 55.803 0.034 0.000 0.908 112 Q CB 0.160 28.912 28.738 0.024 0.000 1.002 112 Q HN 0.217 nan 8.270 nan 0.000 0.493 113 K N -0.780 119.618 120.400 -0.003 0.000 2.425 113 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 113 K C 0.467 177.062 176.600 -0.009 0.000 1.128 113 K CA -0.111 56.172 56.287 -0.007 0.000 1.000 113 K CB 0.756 33.243 32.500 -0.022 0.000 0.961 113 K HN 0.146 nan 8.250 nan 0.000 0.555 114 L N 1.336 122.540 121.223 -0.031 0.000 2.540 114 L HA 0.101 4.441 4.340 -0.000 0.000 0.215 114 L C 1.776 178.704 176.870 0.098 0.000 1.204 114 L CA 0.499 55.314 54.840 -0.043 0.000 0.841 114 L CB 0.167 42.069 42.059 -0.261 0.000 1.420 114 L HN 0.008 nan 8.230 nan 0.000 0.519 115 K N -0.032 120.487 120.400 0.198 0.000 1.987 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.222 115 K C 0.627 177.401 176.600 0.289 0.000 1.029 115 K CA 0.645 57.085 56.287 0.256 0.000 1.011 115 K CB -0.437 32.238 32.500 0.292 0.000 0.769 115 K HN 0.289 nan 8.250 nan 0.000 0.444 116 L N 0.784 122.221 121.223 0.357 0.000 2.492 116 L HA -0.122 4.218 4.340 -0.000 0.000 0.280 116 L C 1.548 178.523 176.870 0.175 0.000 1.240 116 L CA 0.163 55.034 54.840 0.052 0.000 0.831 116 L CB 1.002 42.793 42.059 -0.446 0.000 1.100 116 L HN 0.317 nan 8.230 nan 0.000 0.505 117 S N 0.735 116.467 115.700 0.053 0.000 2.354 117 S HA -0.002 4.468 4.470 -0.000 0.000 0.200 117 S C 1.101 175.790 174.600 0.148 0.000 1.055 117 S CA 1.234 59.493 58.200 0.099 0.000 1.077 117 S CB -0.022 63.206 63.200 0.048 0.000 0.992 117 S HN 0.844 nan 8.310 nan 0.000 0.423 118 E N -0.296 119.956 120.200 0.086 0.000 2.603 118 E HA 0.190 4.540 4.350 -0.000 0.000 0.224 118 E C 1.526 178.152 176.600 0.044 0.000 0.896 118 E CA -0.100 56.416 56.400 0.193 0.000 1.224 118 E CB -0.005 29.872 29.700 0.296 0.000 1.206 118 E HN 0.476 nan 8.360 nan 0.000 0.576 119 K N 1.644 121.952 120.400 -0.153 0.000 1.978 119 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 119 K C 1.125 177.527 176.600 -0.331 0.000 1.049 119 K CA 2.128 58.248 56.287 -0.278 0.000 0.939 119 K CB 0.095 32.423 32.500 -0.286 0.000 0.721 119 K HN -0.162 nan 8.250 nan 0.000 0.441 120 D N 0.072 120.156 120.400 -0.527 0.000 2.219 120 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 120 D C 1.668 177.772 176.300 -0.327 0.000 0.970 120 D CA 1.127 54.673 54.000 -0.755 0.000 0.851 120 D CB -0.177 39.548 40.800 -1.791 0.000 0.943 120 D HN 0.404 nan 8.370 nan 0.000 0.488 121 A N -0.659 122.165 122.820 0.007 0.000 1.978 121 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 121 A C 1.629 179.147 177.584 -0.109 0.000 1.170 121 A CA 1.146 53.330 52.037 0.244 0.000 0.636 121 A CB -0.597 18.546 19.000 0.239 0.000 0.810 121 A HN 0.310 nan 8.150 nan 0.000 0.448 122 W N -1.640 119.596 121.300 -0.106 0.000 3.227 122 W HA 0.239 4.899 4.660 -0.000 0.000 0.246 122 W C 2.195 178.454 176.519 -0.433 0.000 1.007 122 W CA 0.416 57.619 57.345 -0.238 0.000 1.925 122 W CB -0.115 29.073 29.460 -0.453 0.000 1.062 122 W HN 0.180 nan 8.180 nan 0.000 0.649 123 E N 0.351 120.265 120.200 -0.477 0.000 2.160 123 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 123 E C 1.188 177.750 176.600 -0.064 0.000 0.991 123 E CA 0.971 57.068 56.400 -0.505 0.000 0.810 123 E CB 0.027 29.449 29.700 -0.464 0.000 0.742 123 E HN 0.194 nan 8.360 nan 0.000 0.466 124 Q N -0.478 119.282 119.800 -0.066 0.000 2.189 124 Q HA 0.140 4.480 4.340 -0.000 0.000 0.221 124 Q C 0.817 176.889 176.000 0.120 0.000 0.848 124 Q CA 0.050 55.861 55.803 0.012 0.000 1.007 124 Q CB 1.481 30.156 28.738 -0.105 0.000 1.116 124 Q HN 0.117 nan 8.270 nan 0.000 0.481 125 V N -1.196 118.804 119.914 0.143 0.000 4.763 125 V HA 0.183 4.303 4.120 -0.000 0.000 0.146 125 V C 1.585 177.781 176.094 0.170 0.000 1.198 125 V CA 0.736 63.111 62.300 0.126 0.000 1.220 125 V CB -0.732 31.119 31.823 0.047 0.000 1.571 125 V HN 0.167 nan 8.190 nan 0.000 0.595 126 A N -0.872 122.090 122.820 0.237 0.000 2.015 126 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 126 A C 1.891 179.772 177.584 0.494 0.000 1.163 126 A CA 1.494 53.744 52.037 0.355 0.000 0.646 126 A CB -0.638 18.650 19.000 0.481 0.000 0.806 126 A HN 0.744 nan 8.150 nan 0.000 0.448 127 W N -0.244 121.128 121.300 0.120 0.000 2.467 127 W HA -0.073 4.587 4.660 -0.000 0.000 0.275 127 W C 1.774 178.332 176.519 0.065 0.000 1.239 127 W CA 1.247 58.649 57.345 0.096 0.000 1.266 127 W CB 0.080 29.592 29.460 0.088 0.000 1.112 127 W HN 0.244 nan 8.180 nan 0.000 0.576 128 K N 0.083 120.650 120.400 0.279 0.000 2.296 128 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 128 K C 1.818 178.488 176.600 0.117 0.000 1.048 128 K CA 0.777 57.161 56.287 0.161 0.000 0.966 128 K CB -0.479 32.100 32.500 0.132 0.000 0.754 128 K HN 0.152 nan 8.250 nan 0.000 0.466 129 L N -0.128 121.169 121.223 0.123 0.000 2.202 129 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 129 L C 1.635 178.555 176.870 0.084 0.000 1.083 129 L CA 0.782 55.681 54.840 0.098 0.000 0.790 129 L CB -0.115 41.995 42.059 0.085 0.000 0.942 129 L HN 0.151 nan 8.230 nan 0.000 0.452 130 E N 0.562 120.789 120.200 0.045 0.000 2.338 130 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 130 E C 0.995 177.572 176.600 -0.038 0.000 1.007 130 E CA 0.641 57.022 56.400 -0.031 0.000 0.849 130 E CB 0.107 29.706 29.700 -0.168 0.000 0.774 130 E HN 0.376 nan 8.360 nan 0.000 0.506 131 A N 0.957 123.777 122.820 -0.000 0.000 3.213 131 A HA 0.213 4.533 4.320 -0.000 0.000 0.308 131 A C 0.709 178.314 177.584 0.035 0.000 1.177 131 A CA -0.326 51.715 52.037 0.006 0.000 1.010 131 A CB 0.007 19.016 19.000 0.015 0.000 1.092 131 A HN 0.052 nan 8.150 nan 0.000 0.583 132 K N -1.779 118.650 120.400 0.047 0.000 3.037 132 K HA 0.050 4.370 4.320 -0.000 0.000 0.267 132 K C 0.624 177.280 176.600 0.094 0.000 2.485 132 K CA 0.292 56.622 56.287 0.072 0.000 1.453 132 K CB -0.214 32.342 32.500 0.094 0.000 2.739 132 K HN 0.201 nan 8.250 nan 0.000 0.418 133 Y N 0.432 120.733 120.300 0.002 0.000 2.503 133 Y HA 0.217 4.767 4.550 -0.000 0.000 0.277 133 Y C 1.048 176.946 175.900 -0.004 0.000 1.102 133 Y CA 2.002 60.102 58.100 -0.000 0.000 1.261 133 Y CB 1.265 39.726 38.460 0.002 0.000 1.096 133 Y HN 0.645 nan 8.280 nan 0.000 0.546 134 G N -0.252 108.606 108.800 0.095 0.000 2.981 134 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.198 134 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.198 134 G C -0.717 174.234 174.900 0.084 0.000 1.806 134 G CA -0.034 45.078 45.100 0.021 0.000 1.374 134 G HN 0.265 nan 8.290 nan 0.000 0.555 135 D N 2.322 122.833 120.400 0.184 0.000 2.329 135 D HA 0.608 5.248 4.640 -0.000 0.000 0.232 135 D C -0.966 175.413 176.300 0.131 0.000 1.088 135 D CA -2.104 51.982 54.000 0.144 0.000 0.835 135 D CB 2.018 42.906 40.800 0.148 0.000 1.078 135 D HN 0.041 nan 8.370 nan 0.000 0.495 136 P HA -0.168 nan 4.420 nan 0.000 0.214 136 P C 1.543 178.845 177.300 0.004 0.000 1.163 136 P CA 0.610 63.742 63.100 0.052 0.000 0.889 136 P CB 0.232 31.971 31.700 0.066 0.000 0.790 137 I N -0.984 119.588 120.570 0.002 0.000 2.315 137 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 137 I C 1.540 177.635 176.117 -0.037 0.000 1.117 137 I CA 1.985 63.266 61.300 -0.031 0.000 1.404 137 I CB -1.221 36.765 38.000 -0.023 0.000 1.071 137 I HN -0.123 nan 8.210 nan 0.000 0.419 138 T N 0.760 115.309 114.554 -0.008 0.000 3.007 138 T HA 0.040 4.390 4.350 -0.000 0.000 0.270 138 T C 1.835 176.399 174.700 -0.226 0.000 1.107 138 T CA 1.038 63.112 62.100 -0.043 0.000 1.118 138 T CB -0.372 68.556 68.868 0.099 0.000 0.889 138 T HN 0.495 nan 8.240 nan 0.000 0.506 139 A N 1.194 123.897 122.820 -0.195 0.000 1.911 139 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 139 A C 2.156 179.637 177.584 -0.172 0.000 1.189 139 A CA 0.496 52.370 52.037 -0.270 0.000 0.639 139 A CB -0.419 18.505 19.000 -0.127 0.000 0.839 139 A HN 0.489 nan 8.150 nan 0.000 0.449 140 I N -0.460 120.044 120.570 -0.111 0.000 2.315 140 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 140 I C 2.427 178.490 176.117 -0.090 0.000 1.117 140 I CA 1.630 62.874 61.300 -0.093 0.000 1.404 140 I CB -0.315 37.631 38.000 -0.090 0.000 1.071 140 I HN 0.344 nan 8.210 nan 0.000 0.419 141 E N 1.775 121.921 120.200 -0.089 0.000 2.058 141 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 141 E C 1.827 178.381 176.600 -0.077 0.000 0.997 141 E CA 1.480 57.839 56.400 -0.068 0.000 0.801 141 E CB -0.031 29.637 29.700 -0.053 0.000 0.746 141 E HN 0.212 nan 8.360 nan 0.000 0.450 142 K N -1.289 119.037 120.400 -0.124 0.000 2.596 142 K HA 0.254 4.574 4.320 -0.000 0.000 0.211 142 K C 0.485 177.014 176.600 -0.118 0.000 1.046 142 K CA 0.394 56.604 56.287 -0.129 0.000 1.202 142 K CB 0.243 32.620 32.500 -0.205 0.000 0.925 142 K HN 0.180 nan 8.250 nan 0.000 0.486 143 A N -0.408 122.355 122.820 -0.095 0.000 2.026 143 A HA 0.013 4.333 4.320 -0.000 0.000 0.201 143 A C 1.756 179.308 177.584 -0.053 0.000 1.318 143 A CA 0.396 52.388 52.037 -0.074 0.000 0.857 143 A CB -0.132 18.823 19.000 -0.075 0.000 0.939 143 A HN 0.183 nan 8.150 nan 0.000 0.476 144 V N -1.456 118.429 119.914 -0.050 0.000 2.490 144 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 144 V C 1.330 177.406 176.094 -0.029 0.000 1.061 144 V CA 2.328 64.606 62.300 -0.037 0.000 1.064 144 V CB -0.663 31.142 31.823 -0.031 0.000 0.670 144 V HN 0.406 nan 8.190 nan 0.000 0.461 145 K N -0.267 120.115 120.400 -0.030 0.000 3.109 145 K HA 0.297 4.617 4.320 -0.000 0.000 0.214 145 K C 0.774 177.359 176.600 -0.024 0.000 1.196 145 K CA 0.286 56.560 56.287 -0.022 0.000 1.115 145 K CB 0.361 32.852 32.500 -0.015 0.000 1.103 145 K HN 0.552 nan 8.250 nan 0.000 0.467 146 E N -1.028 119.156 120.200 -0.027 0.000 2.527 146 E HA 0.166 4.516 4.350 -0.000 0.000 0.211 146 E C 0.028 176.615 176.600 -0.022 0.000 1.031 146 E CA 0.733 57.118 56.400 -0.025 0.000 1.654 146 E CB 0.989 30.666 29.700 -0.037 0.000 2.873 146 E HN 0.366 nan 8.360 nan 0.000 1.109 147 G N 0.717 109.502 108.800 -0.026 0.000 2.315 147 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.296 147 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.296 147 G C -0.193 174.692 174.900 -0.024 0.000 1.289 147 G CA -0.057 45.030 45.100 -0.022 0.000 0.996 147 G HN 0.137 nan 8.290 nan 0.000 0.487 148 E N -0.074 120.115 120.200 -0.019 0.000 2.478 148 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 148 E C 1.523 178.116 176.600 -0.011 0.000 1.045 148 E CA 0.387 56.776 56.400 -0.018 0.000 0.868 148 E CB 0.089 29.780 29.700 -0.015 0.000 0.885 148 E HN 0.274 nan 8.360 nan 0.000 0.505 149 K N 0.938 121.332 120.400 -0.010 0.000 2.152 149 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 149 K C 1.878 178.477 176.600 -0.002 0.000 1.048 149 K CA 0.731 57.017 56.287 -0.003 0.000 0.933 149 K CB -0.244 32.256 32.500 -0.001 0.000 0.721 149 K HN 0.225 nan 8.250 nan 0.000 0.447 150 I N 0.803 121.365 120.570 -0.014 0.000 2.163 150 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 150 I C 1.800 177.915 176.117 -0.002 0.000 1.085 150 I CA 1.132 62.422 61.300 -0.017 0.000 1.347 150 I CB -0.434 37.537 38.000 -0.048 0.000 1.044 150 I HN -0.035 nan 8.210 nan 0.000 0.408 151 L N -0.725 120.496 121.223 -0.004 0.000 2.610 151 L HA -0.044 4.296 4.340 -0.000 0.000 0.232 151 L C 1.823 178.705 176.870 0.020 0.000 1.149 151 L CA 1.047 55.893 54.840 0.009 0.000 0.872 151 L CB -0.447 41.612 42.059 0.001 0.000 0.992 151 L HN 0.160 nan 8.230 nan 0.000 0.447 152 I N -1.084 119.495 120.570 0.016 0.000 2.927 152 I HA -0.030 4.140 4.170 -0.000 0.000 0.268 152 I C 1.711 177.842 176.117 0.025 0.000 1.153 152 I CA 0.820 62.132 61.300 0.020 0.000 1.459 152 I CB -0.191 37.817 38.000 0.013 0.000 1.149 152 I HN 0.096 nan 8.210 nan 0.000 0.443 153 D N 0.697 121.113 120.400 0.026 0.000 2.312 153 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 153 D C 2.018 178.343 176.300 0.041 0.000 0.964 153 D CA 1.075 55.094 54.000 0.032 0.000 0.877 153 D CB 0.091 40.912 40.800 0.035 0.000 0.924 153 D HN 0.324 nan 8.370 nan 0.000 0.515 154 A N -0.296 122.550 122.820 0.044 0.000 2.147 154 A HA 0.434 4.754 4.320 -0.000 0.000 0.211 154 A C 1.807 179.424 177.584 0.056 0.000 1.160 154 A CA 0.891 52.961 52.037 0.055 0.000 0.781 154 A CB 0.008 19.044 19.000 0.061 0.000 0.842 154 A HN 0.191 nan 8.150 nan 0.000 0.475 155 G N -0.561 108.267 108.800 0.046 0.000 2.160 155 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.251 155 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.251 155 G C 0.212 175.145 174.900 0.054 0.000 1.008 155 G CA 0.128 45.255 45.100 0.045 0.000 0.724 155 G HN 0.864 nan 8.290 nan 0.000 0.514 156 V N 1.242 121.192 119.914 0.060 0.000 2.644 156 V HA 0.185 4.305 4.120 -0.000 0.000 0.305 156 V C -1.124 175.020 176.094 0.084 0.000 1.053 156 V CA -0.394 61.953 62.300 0.079 0.000 1.186 156 V CB 0.577 32.443 31.823 0.072 0.000 0.895 156 V HN 0.222 nan 8.190 nan 0.000 0.490 157 P HA 0.017 nan 4.420 nan 0.000 0.260 157 P C 0.863 178.244 177.300 0.134 0.000 1.207 157 P CA 0.318 63.493 63.100 0.126 0.000 0.780 157 P CB 0.422 32.221 31.700 0.165 0.000 0.789 158 E N 4.358 124.606 120.200 0.080 0.000 2.058 158 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 158 E C 1.509 178.146 176.600 0.062 0.000 0.997 158 E CA 1.236 57.667 56.400 0.051 0.000 0.801 158 E CB -0.145 29.574 29.700 0.031 0.000 0.746 158 E HN 0.527 nan 8.360 nan 0.000 0.450 159 I N -1.589 119.035 120.570 0.089 0.000 2.657 159 I HA -0.122 4.048 4.170 -0.000 0.000 0.261 159 I C 2.109 178.336 176.117 0.183 0.000 1.212 159 I CA 0.766 62.128 61.300 0.103 0.000 1.453 159 I CB -0.599 37.460 38.000 0.099 0.000 1.092 159 I HN 0.249 nan 8.210 nan 0.000 0.452 160 W N 1.140 122.428 121.300 -0.021 0.000 3.770 160 W HA 0.097 4.757 4.660 0.000 0.000 0.434 160 W C 2.064 178.563 176.519 -0.033 0.000 2.680 160 W CA 0.329 57.658 57.345 -0.027 0.000 1.413 160 W CB -0.157 29.285 29.460 -0.030 0.000 2.116 160 W HN -0.197 nan 8.180 nan 0.000 0.469 161 V N 2.350 121.979 119.914 -0.476 0.000 2.719 161 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 161 V C 2.454 178.387 176.094 -0.268 0.000 1.065 161 V CA 2.451 64.387 62.300 -0.608 0.000 1.086 161 V CB -0.663 30.955 31.823 -0.342 0.000 0.700 161 V HN 0.362 nan 8.190 nan 0.000 0.467 162 K N 1.236 121.567 120.400 -0.116 0.000 2.117 162 K HA -0.205 4.114 4.320 -0.000 0.000 0.215 162 K C -0.417 176.123 176.600 -0.099 0.000 1.053 162 K CA 2.742 58.984 56.287 -0.074 0.000 0.935 162 K CB -1.778 30.707 32.500 -0.026 0.000 0.719 162 K HN 0.415 nan 8.250 nan 0.000 0.460 163 P HA -0.181 nan 4.420 nan 0.000 0.199 163 P C 0.977 178.204 177.300 -0.121 0.000 1.085 163 P CA 1.004 64.038 63.100 -0.110 0.000 0.924 163 P CB 0.001 31.627 31.700 -0.124 0.000 0.736 164 L N -0.106 121.022 121.223 -0.159 0.000 2.675 164 L HA 0.006 4.346 4.340 -0.000 0.000 0.239 164 L C 1.848 178.627 176.870 -0.152 0.000 1.151 164 L CA 0.665 55.418 54.840 -0.145 0.000 0.905 164 L CB -1.448 40.518 42.059 -0.156 0.000 1.057 164 L HN 0.148 nan 8.230 nan 0.000 0.435 165 L N 0.443 121.571 121.223 -0.158 0.000 2.265 165 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 165 L C 1.590 178.397 176.870 -0.106 0.000 1.117 165 L CA 1.293 56.048 54.840 -0.143 0.000 0.782 165 L CB -0.148 41.835 42.059 -0.127 0.000 0.914 165 L HN 0.296 nan 8.230 nan 0.000 0.441 166 E N 0.071 120.219 120.200 -0.088 0.000 2.485 166 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 166 E C 1.235 177.803 176.600 -0.052 0.000 1.098 166 E CA 0.107 56.469 56.400 -0.064 0.000 0.878 166 E CB -0.219 29.448 29.700 -0.054 0.000 0.939 166 E HN 0.593 nan 8.360 nan 0.000 0.503 167 E N 0.459 120.622 120.200 -0.062 0.000 2.502 167 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 167 E C 1.434 178.025 176.600 -0.015 0.000 1.062 167 E CA 0.266 56.645 56.400 -0.035 0.000 0.867 167 E CB 0.150 29.822 29.700 -0.047 0.000 0.888 167 E HN 0.206 nan 8.360 nan 0.000 0.510 168 A N 0.050 122.841 122.820 -0.047 0.000 2.016 168 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 168 A C 2.153 179.746 177.584 0.014 0.000 1.162 168 A CA 1.224 53.231 52.037 -0.048 0.000 0.662 168 A CB -0.173 18.778 19.000 -0.081 0.000 0.812 168 A HN 0.273 nan 8.150 nan 0.000 0.450 169 S N -0.859 114.843 115.700 0.004 0.000 2.421 169 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 169 S C 1.463 176.075 174.600 0.020 0.000 1.035 169 S CA 0.824 59.029 58.200 0.008 0.000 0.953 169 S CB -0.155 63.038 63.200 -0.011 0.000 0.810 169 S HN 0.336 nan 8.310 nan 0.000 0.497 170 K N 0.413 120.825 120.400 0.020 0.000 2.591 170 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 170 K C 0.861 177.489 176.600 0.046 0.000 1.026 170 K CA 0.287 56.583 56.287 0.015 0.000 1.127 170 K CB -0.206 32.294 32.500 -0.000 0.000 0.871 170 K HN 0.612 nan 8.250 nan 0.000 0.507 171 H N -1.889 117.158 119.070 -0.039 0.000 2.258 171 H HA 0.319 4.875 4.556 -0.000 0.000 0.250 171 H C 1.587 176.896 175.328 -0.031 0.000 0.908 171 H CA 0.750 56.776 56.048 -0.037 0.000 1.096 171 H CB 0.352 30.087 29.762 -0.045 0.000 1.422 171 H HN 0.059 nan 8.280 nan 0.000 0.469 172 A N 0.395 123.286 122.820 0.118 0.000 2.066 172 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 172 A C 1.298 178.879 177.584 -0.004 0.000 1.157 172 A CA 1.132 53.200 52.037 0.052 0.000 0.670 172 A CB -0.312 18.723 19.000 0.058 0.000 0.804 172 A HN 0.453 nan 8.150 nan 0.000 0.453 173 E N 0.038 120.231 120.200 -0.010 0.000 2.467 173 E HA 0.220 4.570 4.350 -0.000 0.000 0.321 173 E C 0.424 176.997 176.600 -0.045 0.000 1.388 173 E CA 0.488 56.874 56.400 -0.023 0.000 1.508 173 E CB -0.563 29.126 29.700 -0.018 0.000 1.250 173 E HN 0.617 nan 8.360 nan 0.000 0.500 174 E N 0.202 120.368 120.200 -0.057 0.000 1.374 174 E HA -0.030 4.320 4.350 -0.000 0.000 0.215 174 E C 1.337 177.894 176.600 -0.072 0.000 1.048 174 E CA 0.061 56.417 56.400 -0.074 0.000 1.129 174 E CB -0.278 29.354 29.700 -0.114 0.000 4.608 174 E HN 0.200 nan 8.360 nan 0.000 0.729 175 R N 1.758 122.212 120.500 -0.078 0.000 2.275 175 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 175 R C 0.155 176.441 176.300 -0.023 0.000 0.989 175 R CA 0.587 56.655 56.100 -0.053 0.000 1.016 175 R CB 0.060 30.333 30.300 -0.045 0.000 0.918 175 R HN -0.159 nan 8.270 nan 0.000 0.473 176 K N 0.338 120.726 120.400 -0.020 0.000 2.168 176 K HA 0.302 4.622 4.320 -0.000 0.000 0.258 176 K C -0.289 176.305 176.600 -0.010 0.000 1.010 176 K CA -0.587 55.694 56.287 -0.009 0.000 0.929 176 K CB 1.277 33.772 32.500 -0.007 0.000 0.998 176 K HN -0.037 nan 8.250 nan 0.000 0.479 177 V N -2.739 117.172 119.914 -0.006 0.000 3.181 177 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 177 V C -1.028 175.063 176.094 -0.004 0.000 1.214 177 V CA -1.176 61.120 62.300 -0.005 0.000 1.053 177 V CB 1.871 33.691 31.823 -0.004 0.000 1.069 177 V HN 0.897 nan 8.190 nan 0.000 0.441 178 K N 1.970 122.369 120.400 -0.001 0.000 2.182 178 K HA 0.631 4.951 4.320 -0.000 0.000 0.262 178 K C -1.390 175.209 176.600 -0.001 0.000 0.957 178 K CA -0.758 55.531 56.287 0.003 0.000 0.842 178 K CB 1.533 34.041 32.500 0.013 0.000 1.099 178 K HN 0.736 nan 8.250 nan 0.000 0.438 179 M N 2.806 122.402 119.600 -0.006 0.000 2.085 179 M HA 0.193 4.673 4.480 -0.000 0.000 0.309 179 M C -0.411 175.883 176.300 -0.010 0.000 0.947 179 M CA -0.433 54.859 55.300 -0.014 0.000 0.918 179 M CB 0.851 33.433 32.600 -0.030 0.000 1.504 179 M HN 0.520 nan 8.290 nan 0.000 0.420 180 S N 1.597 117.294 115.700 -0.005 0.000 2.608 180 S HA 0.957 5.427 4.470 -0.000 0.000 0.291 180 S C 0.018 174.606 174.600 -0.019 0.000 1.146 180 S CA -0.331 57.865 58.200 -0.006 0.000 1.043 180 S CB 1.511 64.715 63.200 0.006 0.000 1.037 180 S HN 0.886 nan 8.310 nan 0.000 0.520 181 G N 1.287 110.069 108.800 -0.031 0.000 2.949 181 G HA2 0.675 4.635 3.960 -0.000 0.000 0.285 181 G HA3 0.675 4.635 3.960 -0.000 0.000 0.285 181 G C -1.889 172.984 174.900 -0.045 0.000 1.395 181 G CA -0.427 44.653 45.100 -0.033 0.000 0.901 181 G HN 0.637 nan 8.290 nan 0.000 0.519 182 L N 1.803 123.006 121.223 -0.034 0.000 2.549 182 L HA 0.310 4.650 4.340 -0.000 0.000 0.260 182 L C -0.323 176.540 176.870 -0.013 0.000 1.109 182 L CA -0.535 54.283 54.840 -0.036 0.000 0.900 182 L CB 0.621 42.657 42.059 -0.039 0.000 1.119 182 L HN 0.665 nan 8.230 nan 0.000 0.471 183 I N 0.965 121.543 120.570 0.012 0.000 3.210 183 I HA 0.739 4.909 4.170 -0.000 0.000 0.316 183 I C -0.045 176.123 176.117 0.084 0.000 1.067 183 I CA -0.386 60.939 61.300 0.041 0.000 1.047 183 I CB 1.739 39.764 38.000 0.042 0.000 1.352 183 I HN 0.547 nan 8.210 nan 0.000 0.565 184 T N 0.591 115.202 114.554 0.094 0.000 2.985 184 T HA 0.615 4.965 4.350 -0.000 0.000 0.315 184 T C -0.609 174.184 174.700 0.156 0.000 1.001 184 T CA -0.598 61.573 62.100 0.118 0.000 1.016 184 T CB 0.583 69.474 68.868 0.037 0.000 0.993 184 T HN 0.492 nan 8.240 nan 0.000 0.454 185 V N 4.777 124.877 119.914 0.310 0.000 2.383 185 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 185 V C 0.022 176.223 176.094 0.178 0.000 1.036 185 V CA -0.727 61.686 62.300 0.188 0.000 0.889 185 V CB 0.790 32.622 31.823 0.015 0.000 0.985 185 V HN 0.755 nan 8.190 nan 0.000 0.459 186 R N 2.390 122.941 120.500 0.085 0.000 2.686 186 R HA 0.816 5.156 4.340 -0.000 0.000 0.283 186 R C -0.622 175.700 176.300 0.036 0.000 0.978 186 R CA -0.553 55.584 56.100 0.063 0.000 0.897 186 R CB 2.191 32.517 30.300 0.044 0.000 1.192 186 R HN 0.743 nan 8.270 nan 0.000 0.457 187 T N 0.438 115.011 114.554 0.031 0.000 2.957 187 T HA 0.332 4.682 4.350 -0.000 0.000 0.336 187 T C -0.979 173.731 174.700 0.017 0.000 1.462 187 T CA -0.581 61.530 62.100 0.018 0.000 1.073 187 T CB 0.876 69.751 68.868 0.011 0.000 1.319 187 T HN 0.494 nan 8.240 nan 0.000 0.485 188 N N 2.243 120.950 118.700 0.012 0.000 2.282 188 N HA 0.190 4.930 4.740 -0.000 0.000 0.240 188 N C -0.300 175.215 175.510 0.007 0.000 1.182 188 N CA -0.325 52.731 53.050 0.010 0.000 0.874 188 N CB 0.713 39.206 38.487 0.009 0.000 1.126 188 N HN 0.558 nan 8.380 nan 0.000 0.516 189 E N 0.981 121.185 120.200 0.007 0.000 2.392 189 E HA 0.126 4.476 4.350 -0.000 0.000 0.259 189 E C -1.124 175.479 176.600 0.005 0.000 1.108 189 E CA -1.288 55.115 56.400 0.004 0.000 0.916 189 E CB 0.768 30.469 29.700 0.002 0.000 0.989 189 E HN 0.012 nan 8.360 nan 0.000 0.432 190 P HA -0.163 nan 4.420 nan 0.000 0.205 190 P C 0.206 177.508 177.300 0.004 0.000 1.164 190 P CA 1.270 64.372 63.100 0.004 0.000 0.938 190 P CB 0.012 31.714 31.700 0.003 0.000 0.777 191 L N -1.685 119.539 121.223 0.003 0.000 2.536 191 L HA 0.514 4.854 4.340 -0.000 0.000 0.242 191 L C 1.575 178.446 176.870 0.001 0.000 1.280 191 L CA -0.094 54.748 54.840 0.003 0.000 1.221 191 L CB -1.059 41.000 42.059 0.001 0.000 1.449 191 L HN -0.078 nan 8.230 nan 0.000 0.405 192 G N 1.142 109.944 108.800 0.004 0.000 2.476 192 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 192 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 192 G C 1.326 176.225 174.900 -0.002 0.000 1.164 192 G CA 1.354 46.456 45.100 0.003 0.000 0.768 192 G HN 0.572 nan 8.290 nan 0.000 0.560 193 V N -1.462 118.453 119.914 0.002 0.000 2.867 193 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 193 V C 2.196 178.284 176.094 -0.011 0.000 1.099 193 V CA 2.041 64.340 62.300 -0.002 0.000 1.122 193 V CB -0.329 31.499 31.823 0.008 0.000 0.708 193 V HN 0.224 nan 8.190 nan 0.000 0.490 194 E N 0.268 120.463 120.200 -0.008 0.000 2.230 194 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 194 E C 2.049 178.640 176.600 -0.014 0.000 0.987 194 E CA 0.514 56.909 56.400 -0.009 0.000 0.841 194 E CB -0.109 29.588 29.700 -0.005 0.000 0.783 194 E HN 0.533 nan 8.360 nan 0.000 0.481 195 K N 0.620 121.011 120.400 -0.015 0.000 2.137 195 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 195 K C 2.250 178.832 176.600 -0.030 0.000 1.052 195 K CA 0.151 56.428 56.287 -0.018 0.000 0.961 195 K CB -0.035 32.458 32.500 -0.012 0.000 0.741 195 K HN 0.152 nan 8.250 nan 0.000 0.452 196 I N 1.242 121.788 120.570 -0.039 0.000 2.142 196 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 196 I C 2.198 178.268 176.117 -0.078 0.000 1.078 196 I CA 1.447 62.704 61.300 -0.072 0.000 1.343 196 I CB -0.216 37.727 38.000 -0.094 0.000 1.046 196 I HN 0.132 nan 8.210 nan 0.000 0.405 197 K N 0.440 120.804 120.400 -0.060 0.000 2.063 197 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 197 K C 2.080 178.657 176.600 -0.038 0.000 1.048 197 K CA 1.719 57.977 56.287 -0.050 0.000 0.928 197 K CB -0.259 32.222 32.500 -0.031 0.000 0.713 197 K HN 0.350 nan 8.250 nan 0.000 0.442 198 E N 0.919 121.101 120.200 -0.029 0.000 2.058 198 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 198 E C 1.950 178.536 176.600 -0.024 0.000 0.997 198 E CA 1.325 57.713 56.400 -0.021 0.000 0.801 198 E CB 0.118 29.809 29.700 -0.016 0.000 0.746 198 E HN 0.046 nan 8.360 nan 0.000 0.450 199 V N 1.422 121.318 119.914 -0.031 0.000 2.343 199 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 199 V C 2.417 178.490 176.094 -0.035 0.000 1.051 199 V CA 1.681 63.962 62.300 -0.031 0.000 1.036 199 V CB -0.394 31.407 31.823 -0.037 0.000 0.654 199 V HN 0.343 nan 8.190 nan 0.000 0.451 200 I N -0.226 120.314 120.570 -0.051 0.000 2.315 200 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 200 I C 2.510 178.609 176.117 -0.030 0.000 1.117 200 I CA 1.433 62.702 61.300 -0.052 0.000 1.404 200 I CB -0.401 37.553 38.000 -0.077 0.000 1.071 200 I HN 0.246 nan 8.210 nan 0.000 0.419 201 S N 0.237 115.922 115.700 -0.024 0.000 2.371 201 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 201 S C 1.906 176.502 174.600 -0.006 0.000 1.029 201 S CA 0.969 59.161 58.200 -0.013 0.000 0.978 201 S CB -0.111 63.082 63.200 -0.011 0.000 0.833 201 S HN 0.248 nan 8.310 nan 0.000 0.466 202 K N 1.157 121.552 120.400 -0.008 0.000 2.551 202 K HA 0.249 4.569 4.320 -0.000 0.000 0.192 202 K C 1.204 177.805 176.600 0.000 0.000 1.027 202 K CA 0.277 56.562 56.287 -0.003 0.000 1.059 202 K CB -0.026 32.472 32.500 -0.005 0.000 0.831 202 K HN 0.341 nan 8.250 nan 0.000 0.508 203 A N -0.323 122.496 122.820 -0.002 0.000 2.026 203 A HA 0.164 4.484 4.320 -0.000 0.000 0.201 203 A C 1.785 179.376 177.584 0.012 0.000 1.318 203 A CA -0.116 51.923 52.037 0.003 0.000 0.857 203 A CB 0.024 19.020 19.000 -0.008 0.000 0.939 203 A HN 0.207 nan 8.150 nan 0.000 0.476 204 L N 0.512 121.739 121.223 0.007 0.000 2.395 204 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 204 L C 0.371 177.256 176.870 0.026 0.000 1.130 204 L CA 0.258 55.106 54.840 0.014 0.000 0.826 204 L CB -0.212 41.850 42.059 0.005 0.000 0.941 204 L HN 0.372 nan 8.230 nan 0.000 0.451 205 E N 1.302 121.514 120.200 0.021 0.000 2.417 205 E HA -0.057 4.293 4.350 -0.000 0.000 0.261 205 E C -0.155 176.466 176.600 0.036 0.000 1.000 205 E CA -0.065 56.349 56.400 0.024 0.000 0.919 205 E CB 0.180 29.889 29.700 0.016 0.000 0.955 205 E HN 0.149 nan 8.360 nan 0.000 0.455 206 N N 2.962 121.686 118.700 0.039 0.000 2.780 206 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 206 N C -0.505 175.057 175.510 0.088 0.000 1.076 206 N CA 0.467 53.546 53.050 0.047 0.000 0.688 206 N CB -0.631 37.874 38.487 0.030 0.000 0.957 206 N HN 0.468 nan 8.380 nan 0.000 0.551 207 I N -0.687 119.950 120.570 0.112 0.000 4.046 207 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 207 I C 1.793 178.034 176.117 0.206 0.000 1.183 207 I CA 0.317 61.742 61.300 0.209 0.000 1.337 207 I CB -0.510 37.570 38.000 0.133 0.000 1.478 207 I HN 0.123 nan 8.210 nan 0.000 0.452 208 E N 0.907 121.171 120.200 0.107 0.000 2.268 208 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 208 E C 1.880 178.529 176.600 0.081 0.000 0.995 208 E CA 0.836 57.286 56.400 0.084 0.000 0.836 208 E CB 0.242 29.970 29.700 0.045 0.000 0.763 208 E HN 0.439 nan 8.360 nan 0.000 0.491 209 Q N 0.782 120.626 119.800 0.073 0.000 1.984 209 Q HA -0.152 4.188 4.340 -0.000 0.000 0.196 209 Q C 1.375 177.401 176.000 0.043 0.000 0.975 209 Q CA 1.260 57.092 55.803 0.049 0.000 0.827 209 Q CB 0.169 28.928 28.738 0.034 0.000 0.894 209 Q HN 0.106 nan 8.270 nan 0.000 0.438 210 D N 0.243 120.660 120.400 0.029 0.000 2.120 210 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 210 D C 0.088 176.327 176.300 -0.102 0.000 0.994 210 D CA 1.293 55.249 54.000 -0.072 0.000 0.838 210 D CB -0.720 39.982 40.800 -0.163 0.000 0.976 210 D HN 0.244 nan 8.370 nan 0.000 0.447 211 Y N 1.392 121.700 120.300 0.014 0.000 2.713 211 Y HA 0.028 4.578 4.550 -0.000 0.000 0.341 211 Y C 1.506 177.414 175.900 0.014 0.000 1.167 211 Y CA -0.145 57.964 58.100 0.014 0.000 1.503 211 Y CB 0.310 38.777 38.460 0.012 0.000 1.199 211 Y HN -0.068 nan 8.280 nan 0.000 0.525 212 E N 1.809 122.079 120.200 0.118 0.000 1.996 212 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 212 E C 0.319 176.962 176.600 0.070 0.000 1.002 212 E CA 1.199 57.643 56.400 0.073 0.000 0.840 212 E CB 0.032 29.765 29.700 0.054 0.000 0.786 212 E HN 0.502 nan 8.360 nan 0.000 0.469 213 S N 1.343 117.084 115.700 0.069 0.000 2.700 213 S HA 0.352 4.822 4.470 -0.000 0.000 0.321 213 S C -0.331 174.299 174.600 0.050 0.000 1.161 213 S CA -0.211 58.018 58.200 0.048 0.000 1.078 213 S CB -0.927 62.298 63.200 0.043 0.000 1.302 213 S HN 0.305 nan 8.310 nan 0.000 0.540 214 L N 0.298 121.545 121.223 0.040 0.000 2.612 214 L HA 0.543 4.883 4.340 -0.000 0.000 0.256 214 L C -0.846 176.034 176.870 0.016 0.000 0.949 214 L CA -1.111 53.744 54.840 0.026 0.000 0.867 214 L CB 0.695 42.768 42.059 0.025 0.000 1.417 214 L HN 0.169 nan 8.230 nan 0.000 0.414 215 L N 1.753 122.980 121.223 0.007 0.000 2.140 215 L HA 0.350 4.690 4.340 -0.000 0.000 0.201 215 L C 0.712 177.584 176.870 0.004 0.000 1.191 215 L CA 1.126 55.968 54.840 0.004 0.000 0.825 215 L CB -0.490 41.569 42.059 -0.000 0.000 0.970 215 L HN 0.995 nan 8.230 nan 0.000 0.477 216 N N -1.276 117.426 118.700 0.002 0.000 2.697 216 N HA 0.570 5.310 4.740 -0.000 0.000 0.272 216 N C -1.162 174.352 175.510 0.007 0.000 1.381 216 N CA -0.579 52.474 53.050 0.005 0.000 0.797 216 N CB 1.510 39.999 38.487 0.003 0.000 1.523 216 N HN 0.096 nan 8.380 nan 0.000 0.518 217 I N -1.131 119.447 120.570 0.013 0.000 2.769 217 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 217 I C -0.885 175.257 176.117 0.043 0.000 1.128 217 I CA -0.749 60.565 61.300 0.022 0.000 1.031 217 I CB 2.439 40.445 38.000 0.009 0.000 1.235 217 I HN 0.365 nan 8.210 nan 0.000 0.423 218 K N 5.918 126.366 120.400 0.081 0.000 2.581 218 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 218 K C -1.548 175.180 176.600 0.213 0.000 0.966 218 K CA -0.637 55.733 56.287 0.138 0.000 0.811 218 K CB 2.484 35.068 32.500 0.139 0.000 1.223 218 K HN 0.345 nan 8.250 nan 0.000 0.438 219 I N 4.352 125.022 120.570 0.166 0.000 2.359 219 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 219 I C -0.417 175.816 176.117 0.193 0.000 1.018 219 I CA -0.811 60.552 61.300 0.105 0.000 1.173 219 I CB -0.531 37.469 38.000 -0.000 0.000 1.326 219 I HN 0.601 nan 8.210 nan 0.000 0.462 220 Y N 2.356 122.710 120.300 0.090 0.000 2.659 220 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 220 Y C 0.079 176.114 175.900 0.225 0.000 1.064 220 Y CA -1.261 56.913 58.100 0.124 0.000 1.141 220 Y CB 0.813 39.312 38.460 0.066 0.000 1.316 220 Y HN 0.274 nan 8.280 nan 0.000 0.509 221 T N 3.027 117.768 114.554 0.311 0.000 2.929 221 T HA 0.252 4.602 4.350 -0.000 0.000 0.331 221 T C 1.286 175.999 174.700 0.021 0.000 1.120 221 T CA -0.513 61.653 62.100 0.110 0.000 0.973 221 T CB -0.171 68.775 68.868 0.129 0.000 1.036 221 T HN 0.730 nan 8.240 nan 0.000 0.502 222 I N 0.254 120.774 120.570 -0.083 0.000 2.315 222 I HA 0.181 4.351 4.170 -0.000 0.000 0.248 222 I C 1.471 177.542 176.117 -0.076 0.000 1.117 222 I CA 0.873 62.150 61.300 -0.038 0.000 1.404 222 I CB -0.339 37.613 38.000 -0.079 0.000 1.071 222 I HN 0.561 nan 8.210 nan 0.000 0.419 223 G N -0.198 108.499 108.800 -0.172 0.000 3.110 223 G HA2 0.630 4.590 3.960 -0.000 0.000 0.207 223 G HA3 0.630 4.590 3.960 -0.000 0.000 0.207 223 G C 0.801 175.586 174.900 -0.192 0.000 1.841 223 G CA 0.434 45.439 45.100 -0.158 0.000 0.751 223 G HN 0.406 nan 8.290 nan 0.000 0.771 224 A N -0.725 121.950 122.820 -0.243 0.000 1.865 224 A HA 0.465 4.785 4.320 -0.000 0.000 0.204 224 A C -0.866 176.535 177.584 -0.305 0.000 1.791 224 A CA 1.023 52.935 52.037 -0.208 0.000 1.067 224 A CB -0.647 18.297 19.000 -0.094 0.000 1.069 224 A HN 0.350 nan 8.150 nan 0.000 0.556 225 P HA 0.156 nan 4.420 nan 0.000 0.239 225 P C 0.117 177.202 177.300 -0.359 0.000 1.188 225 P CA 0.295 63.293 63.100 -0.169 0.000 0.794 225 P CB 0.192 31.858 31.700 -0.057 0.000 0.937 226 R N -0.006 120.191 120.500 -0.505 0.000 2.349 226 R HA 0.501 4.841 4.340 -0.000 0.000 0.299 226 R C -0.643 175.207 176.300 -0.749 0.000 1.027 226 R CA -0.266 55.581 56.100 -0.422 0.000 0.958 226 R CB 0.666 30.831 30.300 -0.225 0.000 1.047 226 R HN 0.089 nan 8.270 nan 0.000 0.468 227 Y N 0.125 120.368 120.300 -0.095 0.000 2.609 227 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 227 Y C -0.089 175.678 175.900 -0.222 0.000 1.058 227 Y CA -1.125 56.882 58.100 -0.155 0.000 1.055 227 Y CB 1.912 40.304 38.460 -0.113 0.000 1.292 227 Y HN 0.353 nan 8.280 nan 0.000 0.476 228 R N 1.463 121.818 120.500 -0.242 0.000 2.451 228 R HA 0.629 4.969 4.340 -0.000 0.000 0.307 228 R C -2.033 174.083 176.300 -0.306 0.000 0.965 228 R CA -0.682 55.221 56.100 -0.329 0.000 0.865 228 R CB 1.605 31.604 30.300 -0.501 0.000 1.174 228 R HN 0.645 nan 8.270 nan 0.000 0.455 229 V N 4.774 124.613 119.914 -0.125 0.000 2.385 229 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 229 V C -1.059 175.024 176.094 -0.019 0.000 1.043 229 V CA -0.160 62.106 62.300 -0.056 0.000 0.906 229 V CB 1.245 33.045 31.823 -0.038 0.000 0.995 229 V HN 0.753 nan 8.190 nan 0.000 0.467 230 D N 4.831 125.256 120.400 0.042 0.000 2.192 230 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 230 D C -0.713 175.606 176.300 0.032 0.000 1.042 230 D CA 0.047 54.085 54.000 0.062 0.000 0.847 230 D CB 2.123 43.013 40.800 0.150 0.000 1.186 230 D HN 0.441 nan 8.370 nan 0.000 0.461 231 V N 2.654 122.571 119.914 0.005 0.000 2.409 231 V HA 0.286 4.406 4.120 -0.000 0.000 0.290 231 V C -0.225 175.860 176.094 -0.015 0.000 1.017 231 V CA -0.777 61.512 62.300 -0.020 0.000 0.841 231 V CB 1.846 33.633 31.823 -0.060 0.000 1.003 231 V HN 0.263 nan 8.190 nan 0.000 0.426 232 V N 4.341 124.250 119.914 -0.008 0.000 2.394 232 V HA 0.907 5.027 4.120 -0.000 0.000 0.282 232 V C 0.670 176.759 176.094 -0.009 0.000 1.031 232 V CA 0.137 62.433 62.300 -0.006 0.000 0.881 232 V CB 1.542 33.365 31.823 0.000 0.000 0.982 232 V HN 0.964 nan 8.190 nan 0.000 0.451 233 G N 1.821 110.617 108.800 -0.008 0.000 2.672 233 G HA2 0.443 4.403 3.960 -0.000 0.000 0.292 233 G HA3 0.443 4.403 3.960 -0.000 0.000 0.292 233 G C 0.141 175.045 174.900 0.006 0.000 1.375 233 G CA 0.086 45.186 45.100 -0.000 0.000 0.890 233 G HN 0.457 nan 8.290 nan 0.000 0.476 234 T N -0.626 113.936 114.554 0.014 0.000 3.107 234 T HA 0.105 4.455 4.350 -0.000 0.000 0.249 234 T C 0.452 175.165 174.700 0.023 0.000 1.096 234 T CA 0.157 62.268 62.100 0.017 0.000 1.012 234 T CB -0.416 68.466 68.868 0.024 0.000 0.977 234 T HN 0.359 nan 8.240 nan 0.000 0.527 235 N N 1.214 119.930 118.700 0.026 0.000 2.569 235 N HA 0.370 5.110 4.740 -0.000 0.000 0.254 235 N C -2.226 173.299 175.510 0.024 0.000 1.004 235 N CA -2.280 50.789 53.050 0.032 0.000 0.904 235 N CB 2.001 40.516 38.487 0.047 0.000 1.165 235 N HN -0.065 nan 8.380 nan 0.000 0.513 236 P HA -0.221 nan 4.420 nan 0.000 0.213 236 P C 1.085 178.393 177.300 0.013 0.000 1.170 236 P CA 1.896 65.002 63.100 0.011 0.000 0.902 236 P CB 0.255 31.962 31.700 0.012 0.000 0.789 237 K N 0.289 120.703 120.400 0.023 0.000 2.103 237 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 237 K C 2.028 178.650 176.600 0.036 0.000 1.048 237 K CA 1.619 57.923 56.287 0.028 0.000 0.930 237 K CB -1.241 31.280 32.500 0.035 0.000 0.716 237 K HN 0.301 nan 8.250 nan 0.000 0.444 238 E N 1.055 121.284 120.200 0.048 0.000 2.150 238 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 238 E C 2.000 178.602 176.600 0.003 0.000 0.985 238 E CA 0.834 57.281 56.400 0.079 0.000 0.814 238 E CB -0.019 29.751 29.700 0.116 0.000 0.752 238 E HN 0.361 nan 8.360 nan 0.000 0.466 239 A N 0.542 123.347 122.820 -0.026 0.000 1.877 239 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 239 A C 2.358 179.878 177.584 -0.106 0.000 1.186 239 A CA 1.791 53.780 52.037 -0.080 0.000 0.620 239 A CB -0.526 18.448 19.000 -0.043 0.000 0.822 239 A HN 0.263 nan 8.150 nan 0.000 0.443 240 S N -0.117 115.549 115.700 -0.057 0.000 2.383 240 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 240 S C 1.665 176.229 174.600 -0.060 0.000 1.026 240 S CA 1.433 59.603 58.200 -0.049 0.000 0.981 240 S CB -0.298 62.890 63.200 -0.019 0.000 0.818 240 S HN 0.718 nan 8.310 nan 0.000 0.472 241 E N 1.027 121.202 120.200 -0.041 0.000 2.347 241 E HA 0.027 4.376 4.350 -0.000 0.000 0.196 241 E C 1.986 178.519 176.600 -0.111 0.000 1.008 241 E CA 0.712 57.116 56.400 0.007 0.000 0.852 241 E CB -0.100 29.671 29.700 0.119 0.000 0.783 241 E HN 0.532 nan 8.360 nan 0.000 0.505 242 A N 0.894 123.466 122.820 -0.413 0.000 1.901 242 A HA -0.009 4.311 4.320 -0.000 0.000 0.210 242 A C 2.027 179.383 177.584 -0.380 0.000 1.208 242 A CA 0.157 51.660 52.037 -0.890 0.000 0.644 242 A CB -0.315 17.994 19.000 -1.151 0.000 0.863 242 A HN 0.226 nan 8.150 nan 0.000 0.454 243 L N 1.149 122.235 121.223 -0.229 0.000 2.127 243 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 243 L C 1.617 178.440 176.870 -0.078 0.000 1.089 243 L CA 2.342 57.108 54.840 -0.124 0.000 0.757 243 L CB -1.048 40.961 42.059 -0.084 0.000 0.899 243 L HN 0.489 nan 8.230 nan 0.000 0.434 244 N N -0.988 117.672 118.700 -0.066 0.000 2.080 244 N HA -0.256 4.484 4.740 -0.000 0.000 0.189 244 N C 1.775 177.282 175.510 -0.005 0.000 1.036 244 N CA 1.172 54.207 53.050 -0.024 0.000 0.846 244 N CB -0.213 38.271 38.487 -0.004 0.000 1.015 244 N HN 0.416 nan 8.380 nan 0.000 0.423 245 Q N 1.331 121.136 119.800 0.008 0.000 2.170 245 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 245 Q C 1.698 177.714 176.000 0.028 0.000 0.976 245 Q CA 1.272 57.109 55.803 0.057 0.000 0.858 245 Q CB -0.201 28.640 28.738 0.172 0.000 0.907 245 Q HN 0.436 nan 8.270 nan 0.000 0.433 246 I N -0.190 120.372 120.570 -0.015 0.000 2.113 246 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 246 I C 2.052 178.161 176.117 -0.013 0.000 1.070 246 I CA 1.309 62.599 61.300 -0.018 0.000 1.332 246 I CB -0.303 37.669 38.000 -0.047 0.000 1.044 246 I HN 0.254 nan 8.210 nan 0.000 0.402 247 I N 0.056 120.615 120.570 -0.018 0.000 2.567 247 I HA -0.226 3.944 4.170 -0.000 0.000 0.257 247 I C 2.467 178.581 176.117 -0.005 0.000 1.184 247 I CA 0.890 62.182 61.300 -0.014 0.000 1.451 247 I CB -0.360 37.631 38.000 -0.015 0.000 1.089 247 I HN 0.185 nan 8.210 nan 0.000 0.441 248 S N 1.037 116.738 115.700 0.003 0.000 2.371 248 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 248 S C 1.638 176.243 174.600 0.009 0.000 1.029 248 S CA 1.110 59.315 58.200 0.009 0.000 0.978 248 S CB -0.270 62.941 63.200 0.019 0.000 0.833 248 S HN 0.460 nan 8.310 nan 0.000 0.466 249 N N 1.670 120.377 118.700 0.011 0.000 2.520 249 N HA 0.069 4.809 4.740 -0.000 0.000 0.185 249 N C 1.052 176.561 175.510 -0.001 0.000 1.068 249 N CA 0.443 53.499 53.050 0.009 0.000 0.911 249 N CB -0.399 38.098 38.487 0.016 0.000 0.961 249 N HN 0.396 nan 8.380 nan 0.000 0.446 250 L N -0.140 121.079 121.223 -0.007 0.000 2.599 250 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 250 L C 1.031 177.895 176.870 -0.010 0.000 1.141 250 L CA 0.517 55.348 54.840 -0.015 0.000 0.877 250 L CB -0.071 41.975 42.059 -0.022 0.000 1.009 250 L HN 0.135 nan 8.230 nan 0.000 0.447 251 I N -1.855 118.712 120.570 -0.004 0.000 4.592 251 I HA -0.034 4.136 4.170 -0.000 0.000 0.329 251 I C 2.121 178.238 176.117 0.000 0.000 1.309 251 I CA 0.077 61.376 61.300 -0.002 0.000 1.243 251 I CB 0.230 38.230 38.000 0.001 0.000 1.241 251 I HN 0.039 nan 8.210 nan 0.000 0.434 252 K N 1.869 122.270 120.400 0.002 0.000 2.148 252 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 252 K C 1.657 178.258 176.600 0.002 0.000 1.050 252 K CA 1.776 58.066 56.287 0.004 0.000 0.942 252 K CB 0.277 32.782 32.500 0.008 0.000 0.724 252 K HN 0.220 nan 8.250 nan 0.000 0.446 253 I N -0.804 119.765 120.570 -0.001 0.000 3.812 253 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 253 I C 2.154 178.267 176.117 -0.006 0.000 1.206 253 I CA 0.560 61.858 61.300 -0.004 0.000 1.370 253 I CB -0.051 37.946 38.000 -0.005 0.000 1.328 253 I HN 0.167 nan 8.210 nan 0.000 0.453 254 G N 1.121 109.916 108.800 -0.009 0.000 2.469 254 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 254 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 254 G C 1.665 176.561 174.900 -0.006 0.000 1.136 254 G CA 1.398 46.492 45.100 -0.010 0.000 0.759 254 G HN 0.278 nan 8.290 nan 0.000 0.562 255 K N 0.885 121.283 120.400 -0.003 0.000 2.152 255 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 255 K C 2.217 178.816 176.600 -0.001 0.000 1.048 255 K CA 1.639 57.925 56.287 -0.001 0.000 0.933 255 K CB -0.040 32.460 32.500 0.000 0.000 0.721 255 K HN 0.324 nan 8.250 nan 0.000 0.447 256 E N 0.403 120.602 120.200 -0.002 0.000 2.102 256 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 256 E C 1.136 177.735 176.600 -0.002 0.000 0.971 256 E CA 0.679 57.078 56.400 -0.001 0.000 0.821 256 E CB -0.074 29.626 29.700 -0.001 0.000 0.777 256 E HN 0.391 nan 8.360 nan 0.000 0.460 257 E N 1.081 121.279 120.200 -0.004 0.000 2.445 257 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 257 E C -0.207 176.391 176.600 -0.004 0.000 1.069 257 E CA -0.224 56.173 56.400 -0.005 0.000 0.871 257 E CB -0.652 29.043 29.700 -0.007 0.000 0.991 257 E HN 0.320 nan 8.360 nan 0.000 0.481 258 N N 0.268 118.966 118.700 -0.003 0.000 2.746 258 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 258 N C -1.255 174.254 175.510 -0.001 0.000 1.055 258 N CA -0.042 53.008 53.050 -0.001 0.000 0.699 258 N CB -0.542 37.945 38.487 0.000 0.000 0.919 258 N HN -0.116 nan 8.380 nan 0.000 0.548 259 V N 1.533 121.445 119.914 -0.003 0.000 2.325 259 V HA 0.215 4.335 4.120 -0.000 0.000 0.280 259 V C -0.413 175.680 176.094 -0.002 0.000 1.016 259 V CA -0.619 61.678 62.300 -0.005 0.000 0.818 259 V CB 1.489 33.303 31.823 -0.016 0.000 1.019 259 V HN 0.158 nan 8.190 nan 0.000 0.434 260 D N 5.263 125.667 120.400 0.006 0.000 2.383 260 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 260 D C -0.005 176.305 176.300 0.016 0.000 1.263 260 D CA 0.361 54.367 54.000 0.010 0.000 0.936 260 D CB 0.748 41.556 40.800 0.013 0.000 1.053 260 D HN 0.414 nan 8.370 nan 0.000 0.507 261 I N 2.103 122.679 120.570 0.010 0.000 2.337 261 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 261 I C 0.657 176.783 176.117 0.015 0.000 1.041 261 I CA -0.328 60.981 61.300 0.015 0.000 1.199 261 I CB 0.789 38.787 38.000 -0.003 0.000 1.370 261 I HN 0.033 nan 8.210 nan 0.000 0.470 262 S N 4.398 120.111 115.700 0.021 0.000 2.666 262 S HA 0.587 5.057 4.470 -0.000 0.000 0.279 262 S C -0.455 174.153 174.600 0.014 0.000 1.149 262 S CA -0.563 57.645 58.200 0.014 0.000 1.020 262 S CB 2.449 65.657 63.200 0.012 0.000 1.127 262 S HN 0.406 nan 8.310 nan 0.000 0.537 263 V N 1.392 121.310 119.914 0.007 0.000 2.760 263 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 263 V C -1.148 174.945 176.094 -0.002 0.000 1.077 263 V CA -0.484 61.817 62.300 0.002 0.000 0.910 263 V CB 1.692 33.514 31.823 -0.001 0.000 1.008 263 V HN 0.616 nan 8.190 nan 0.000 0.424 264 V N 4.373 124.283 119.914 -0.007 0.000 2.975 264 V HA 0.849 4.969 4.120 -0.000 0.000 0.318 264 V C 0.344 176.431 176.094 -0.011 0.000 1.077 264 V CA -0.347 61.947 62.300 -0.011 0.000 1.000 264 V CB 1.550 33.363 31.823 -0.017 0.000 1.066 264 V HN 1.107 nan 8.190 nan 0.000 0.452 265 K N 0.790 121.184 120.400 -0.011 0.000 2.358 265 K HA 0.855 5.175 4.320 -0.000 0.000 0.260 265 K C -0.338 176.256 176.600 -0.011 0.000 0.956 265 K CA -0.156 56.126 56.287 -0.010 0.000 0.834 265 K CB 1.263 33.758 32.500 -0.007 0.000 1.102 265 K HN 1.158 nan 8.250 nan 0.000 0.431 266 K N 0.000 120.393 120.400 -0.011 0.000 2.780 266 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 266 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 266 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543