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 1nzc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENFFGKTLA ARPVEAIPGM LEFDIPVHGD NRGWFKENFQ KEKMLPLGFP DATA SEQUENCE ESFFAEGKLQ NNVSFSRKNV LRGLHAEPWD KYISVADGGK VLGTWVDLRE DATA SEQUENCE GETFGNTYQT VIDASKSIFV PRGVANGFQV LSDFVAYSYL VNDYWALELK DATA SEQUENCE PKYAFVNYAD PSLDIKWENL EEAEVSEADE NHPFLKDVKP LRKEDL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 E N 0.787 120.990 120.200 0.004 0.000 2.251 3 E HA 0.074 4.372 4.350 -0.086 0.000 0.194 3 E C 0.635 177.241 176.600 0.010 0.000 0.964 3 E CA 0.229 56.634 56.400 0.008 0.000 0.868 3 E CB -0.176 29.531 29.700 0.012 0.000 0.828 3 E HN 0.779 nan 8.360 nan 0.000 0.481 4 N N 1.604 120.311 118.700 0.012 0.000 2.356 4 N HA -0.127 4.561 4.740 -0.086 0.000 0.252 4 N C 0.627 176.132 175.510 -0.009 0.000 1.241 4 N CA 0.108 53.174 53.050 0.027 0.000 0.861 4 N CB 0.832 39.345 38.487 0.044 0.000 1.075 4 N HN -0.077 nan 8.380 nan 0.000 0.461 5 F N 1.876 121.698 119.950 -0.215 0.000 2.113 5 F HA 0.197 4.670 4.527 -0.091 0.000 0.297 5 F C 0.302 175.802 175.800 -0.501 0.000 1.103 5 F CA 0.699 58.435 58.000 -0.441 0.000 1.248 5 F CB 0.032 38.618 39.000 -0.690 0.000 0.999 5 F HN 0.406 nan 8.300 nan 0.000 0.475 6 F N -0.071 119.846 119.950 -0.055 0.000 2.399 6 F HA 0.461 4.938 4.527 -0.084 0.000 0.334 6 F C 1.207 176.920 175.800 -0.145 0.000 1.097 6 F CA 0.007 57.908 58.000 -0.165 0.000 1.076 6 F CB 1.307 40.312 39.000 0.009 0.000 1.162 6 F HN 0.126 nan 8.300 nan 0.000 0.495 7 G N 1.807 110.589 108.800 -0.030 0.000 2.136 7 G HA2 -0.274 3.634 3.960 -0.086 0.000 0.242 7 G HA3 -0.274 3.634 3.960 -0.086 0.000 0.242 7 G C -0.014 174.864 174.900 -0.037 0.000 0.989 7 G CA -0.550 44.536 45.100 -0.024 0.000 0.682 7 G HN 0.567 nan 8.290 nan 0.000 0.522 8 K N 0.654 120.995 120.400 -0.098 0.000 2.319 8 K HA 0.420 4.688 4.320 -0.086 0.000 0.265 8 K C 0.690 177.272 176.600 -0.030 0.000 1.000 8 K CA 0.273 56.524 56.287 -0.061 0.000 0.943 8 K CB 0.419 32.866 32.500 -0.088 0.000 0.950 8 K HN 0.105 nan 8.250 nan 0.000 0.485 9 T N 2.632 117.184 114.554 -0.003 0.000 2.851 9 T HA 0.072 4.370 4.350 -0.086 0.000 0.298 9 T C -0.125 174.585 174.700 0.017 0.000 0.977 9 T CA -0.540 61.568 62.100 0.014 0.000 1.126 9 T CB 0.316 69.194 68.868 0.016 0.000 0.916 9 T HN 0.270 nan 8.240 nan 0.000 0.529 10 L N 4.153 125.392 121.223 0.028 0.000 2.584 10 L HA 0.389 4.677 4.340 -0.086 0.000 0.272 10 L C 0.095 177.008 176.870 0.072 0.000 1.195 10 L CA 0.659 55.530 54.840 0.052 0.000 0.920 10 L CB -0.921 41.160 42.059 0.038 0.000 1.173 10 L HN 0.823 nan 8.230 nan 0.000 0.489 11 A N 4.253 127.137 122.820 0.108 0.000 2.609 11 A HA 0.960 5.228 4.320 -0.086 0.000 0.291 11 A C -1.376 176.232 177.584 0.039 0.000 1.096 11 A CA -0.183 51.893 52.037 0.065 0.000 0.684 11 A CB 1.309 20.317 19.000 0.014 0.000 1.282 11 A HN 1.191 nan 8.150 nan 0.000 0.412 12 A N 0.483 123.237 122.820 -0.109 0.000 2.435 12 A HA 0.920 5.188 4.320 -0.086 0.000 0.304 12 A C -0.432 176.986 177.584 -0.277 0.000 1.064 12 A CA -0.600 51.196 52.037 -0.401 0.000 0.727 12 A CB 1.423 20.065 19.000 -0.596 0.000 1.284 12 A HN 1.084 nan 8.150 nan 0.000 0.415 13 R N 2.103 122.412 120.500 -0.318 0.000 2.564 13 R HA 0.548 4.836 4.340 -0.086 0.000 0.284 13 R C -3.052 173.099 176.300 -0.248 0.000 1.031 13 R CA -1.696 54.273 56.100 -0.217 0.000 0.904 13 R CB 2.394 32.602 30.300 -0.153 0.000 1.199 13 R HN 0.551 nan 8.270 nan 0.000 0.443 14 P HA 0.058 nan 4.420 nan 0.000 0.272 14 P C -0.726 176.418 177.300 -0.260 0.000 1.240 14 P CA -0.343 62.630 63.100 -0.213 0.000 0.791 14 P CB 0.847 32.452 31.700 -0.158 0.000 0.978 15 V N 2.822 122.544 119.914 -0.320 0.000 2.350 15 V HA 0.082 4.150 4.120 -0.086 0.000 0.276 15 V C 1.701 177.613 176.094 -0.304 0.000 1.028 15 V CA -0.085 61.933 62.300 -0.470 0.000 0.860 15 V CB 0.661 32.049 31.823 -0.724 0.000 0.990 15 V HN 0.572 nan 8.190 nan 0.000 0.453 16 E N 3.709 123.763 120.200 -0.242 0.000 2.085 16 E HA -0.206 4.092 4.350 -0.086 0.000 0.194 16 E C 2.021 178.554 176.600 -0.111 0.000 0.994 16 E CA 1.562 57.878 56.400 -0.141 0.000 0.801 16 E CB 0.152 29.793 29.700 -0.097 0.000 0.743 16 E HN 0.827 nan 8.360 nan 0.000 0.453 17 A N 0.577 123.327 122.820 -0.116 0.000 2.123 17 A HA 0.067 4.335 4.320 -0.086 0.000 0.214 17 A C 1.239 178.789 177.584 -0.057 0.000 1.152 17 A CA 0.266 52.267 52.037 -0.059 0.000 0.728 17 A CB 0.188 19.179 19.000 -0.015 0.000 0.814 17 A HN 0.072 nan 8.150 nan 0.000 0.464 18 I N 0.936 121.447 120.570 -0.098 0.000 2.537 18 I HA 0.237 4.355 4.170 -0.086 0.000 0.276 18 I C -2.820 173.243 176.117 -0.090 0.000 1.063 18 I CA -2.168 59.085 61.300 -0.079 0.000 1.144 18 I CB 1.824 39.778 38.000 -0.077 0.000 1.252 18 I HN -0.077 nan 8.210 nan 0.000 0.480 19 P HA 0.028 nan 4.420 nan 0.000 0.263 19 P C 1.054 178.335 177.300 -0.031 0.000 1.175 19 P CA 0.998 64.070 63.100 -0.046 0.000 0.761 19 P CB 0.650 32.336 31.700 -0.023 0.000 0.794 20 G N 2.071 110.854 108.800 -0.028 0.000 2.253 20 G HA2 -0.321 3.587 3.960 -0.086 0.000 0.251 20 G HA3 -0.321 3.587 3.960 -0.086 0.000 0.251 20 G C 0.251 175.190 174.900 0.066 0.000 0.998 20 G CA 0.197 45.310 45.100 0.023 0.000 0.621 20 G HN 0.613 nan 8.290 nan 0.000 0.524 21 M N 1.125 120.706 119.600 -0.032 0.000 2.233 21 M HA 0.668 5.096 4.480 -0.086 0.000 0.350 21 M C -0.310 175.934 176.300 -0.092 0.000 1.176 21 M CA 0.066 55.324 55.300 -0.071 0.000 1.150 21 M CB 0.438 32.890 32.600 -0.247 0.000 1.530 21 M HN 0.175 nan 8.290 nan 0.000 0.459 22 L N 3.811 125.020 121.223 -0.023 0.000 2.408 22 L HA 0.510 4.798 4.340 -0.086 0.000 0.268 22 L C -0.855 175.919 176.870 -0.160 0.000 0.986 22 L CA -0.607 54.136 54.840 -0.162 0.000 0.820 22 L CB 2.185 44.120 42.059 -0.206 0.000 1.303 22 L HN 0.685 nan 8.230 nan 0.000 0.411 23 E N 2.227 122.259 120.200 -0.281 0.000 2.158 23 E HA 0.535 4.833 4.350 -0.086 0.000 0.271 23 E C -1.681 174.784 176.600 -0.226 0.000 0.911 23 E CA -0.559 55.764 56.400 -0.127 0.000 0.767 23 E CB 1.193 30.845 29.700 -0.081 0.000 1.120 23 E HN 0.301 nan 8.360 nan 0.000 0.405 24 F N 2.221 122.210 119.950 0.064 0.000 2.480 24 F HA 0.303 4.775 4.527 -0.091 0.000 0.329 24 F C 0.165 175.978 175.800 0.022 0.000 1.091 24 F CA -0.907 57.133 58.000 0.067 0.000 0.972 24 F CB 1.446 40.532 39.000 0.144 0.000 1.150 24 F HN 0.309 nan 8.300 nan 0.000 0.467 25 D N 3.579 124.084 120.400 0.175 0.000 2.277 25 D HA 0.300 4.888 4.640 -0.086 0.000 0.249 25 D C -0.234 176.104 176.300 0.064 0.000 1.134 25 D CA 0.063 54.106 54.000 0.072 0.000 0.863 25 D CB 1.352 42.165 40.800 0.021 0.000 1.143 25 D HN 0.117 nan 8.370 nan 0.000 0.458 26 I N 3.908 124.463 120.570 -0.026 0.000 2.377 26 I HA 0.251 4.369 4.170 -0.086 0.000 0.293 26 I C -2.264 173.742 176.117 -0.184 0.000 0.987 26 I CA -2.742 58.513 61.300 -0.076 0.000 1.185 26 I CB 1.260 39.201 38.000 -0.099 0.000 1.341 26 I HN -0.084 nan 8.210 nan 0.000 0.455 27 P HA 0.197 nan 4.420 nan 0.000 0.271 27 P C -0.698 176.381 177.300 -0.369 0.000 1.226 27 P CA -0.040 62.912 63.100 -0.247 0.000 0.765 27 P CB 0.735 32.381 31.700 -0.089 0.000 0.835 28 V N 4.803 124.393 119.914 -0.540 0.000 2.588 28 V HA 0.336 4.404 4.120 -0.086 0.000 0.304 28 V C -0.453 175.466 176.094 -0.292 0.000 1.042 28 V CA -0.574 61.458 62.300 -0.447 0.000 0.877 28 V CB 1.502 32.792 31.823 -0.887 0.000 0.996 28 V HN 0.533 nan 8.190 nan 0.000 0.425 29 H N 2.036 121.286 119.070 0.301 0.000 2.587 29 H HA 0.696 5.200 4.556 -0.086 0.000 0.325 29 H C 0.421 175.918 175.328 0.282 0.000 1.012 29 H CA -0.026 56.176 56.048 0.256 0.000 1.213 29 H CB 1.831 31.709 29.762 0.192 0.000 1.431 29 H HN 0.900 nan 8.280 nan 0.000 0.492 30 G N 1.897 110.713 108.800 0.028 0.000 2.417 30 G HA2 0.523 4.431 3.960 -0.086 0.000 0.334 30 G HA3 0.523 4.431 3.960 -0.086 0.000 0.334 30 G C -0.907 173.942 174.900 -0.086 0.000 1.150 30 G CA -0.525 44.519 45.100 -0.094 0.000 0.923 30 G HN 0.719 nan 8.290 nan 0.000 0.485 31 D N -2.056 118.354 120.400 0.017 0.000 2.895 31 D HA 0.146 4.734 4.640 -0.086 0.000 0.320 31 D C 1.153 177.470 176.300 0.028 0.000 1.249 31 D CA -0.581 53.419 54.000 0.001 0.000 0.997 31 D CB 0.161 40.973 40.800 0.021 0.000 1.430 31 D HN 0.325 nan 8.370 nan 0.000 0.558 32 N N 0.321 119.034 118.700 0.022 0.000 2.272 32 N HA -0.197 4.492 4.740 -0.086 0.000 0.185 32 N C 1.162 176.694 175.510 0.037 0.000 1.014 32 N CA 0.928 53.995 53.050 0.029 0.000 0.870 32 N CB -0.231 38.267 38.487 0.019 0.000 0.975 32 N HN 0.361 nan 8.380 nan 0.000 0.433 33 R N 0.155 120.678 120.500 0.038 0.000 2.240 33 R HA 0.199 4.487 4.340 -0.086 0.000 0.203 33 R C 1.183 177.498 176.300 0.024 0.000 1.011 33 R CA 0.604 56.722 56.100 0.030 0.000 1.007 33 R CB 0.190 30.506 30.300 0.027 0.000 0.911 33 R HN 0.446 nan 8.270 nan 0.000 0.468 34 G N 0.029 108.865 108.800 0.060 0.000 2.286 34 G HA2 -0.050 3.858 3.960 -0.086 0.000 0.118 34 G HA3 -0.050 3.858 3.960 -0.086 0.000 0.118 34 G C -1.714 173.318 174.900 0.219 0.000 1.267 34 G CA -0.363 44.757 45.100 0.033 0.000 1.171 34 G HN 0.232 nan 8.290 nan 0.000 0.465 35 W N -1.704 119.743 121.300 0.246 0.000 2.988 35 W HA 0.784 5.388 4.660 -0.094 0.000 0.355 35 W C -2.254 174.454 176.519 0.315 0.000 1.233 35 W CA -1.489 56.045 57.345 0.314 0.000 1.176 35 W CB 1.207 30.967 29.460 0.501 0.000 1.477 35 W HN 0.815 nan 8.180 nan 0.000 0.582 36 F N 2.776 123.123 119.950 0.661 0.000 2.569 36 F HA 0.565 5.044 4.527 -0.080 0.000 0.312 36 F C -1.065 175.000 175.800 0.442 0.000 1.109 36 F CA -0.791 57.488 58.000 0.465 0.000 0.919 36 F CB 1.911 41.077 39.000 0.276 0.000 1.211 36 F HN 0.365 nan 8.300 nan 0.000 0.446 37 K N 3.407 123.693 120.400 -0.191 0.000 2.464 37 K HA 0.442 4.711 4.320 -0.086 0.000 0.253 37 K C -1.630 174.779 176.600 -0.318 0.000 0.933 37 K CA -0.938 55.292 56.287 -0.095 0.000 0.801 37 K CB 2.070 34.518 32.500 -0.086 0.000 1.271 37 K HN 0.576 nan 8.250 nan 0.000 0.430 38 E N 2.371 122.575 120.200 0.006 0.000 1.944 38 E HA -0.044 4.254 4.350 -0.086 0.000 0.272 38 E C 0.074 176.659 176.600 -0.025 0.000 1.195 38 E CA -0.133 56.272 56.400 0.008 0.000 0.926 38 E CB 0.422 30.165 29.700 0.071 0.000 1.051 38 E HN 0.624 nan 8.360 nan 0.000 0.404 39 N N 3.224 121.917 118.700 -0.011 0.000 2.188 39 N HA -0.122 4.566 4.740 -0.086 0.000 0.184 39 N C -0.267 175.350 175.510 0.178 0.000 1.018 39 N CA 0.855 53.948 53.050 0.072 0.000 0.858 39 N CB 0.262 38.808 38.487 0.098 0.000 0.989 39 N HN 0.294 nan 8.380 nan 0.000 0.426 40 F N 0.691 120.595 119.950 -0.075 0.000 2.574 40 F HA 0.384 4.866 4.527 -0.076 0.000 0.313 40 F C -1.384 174.281 175.800 -0.225 0.000 1.130 40 F CA -0.778 57.066 58.000 -0.259 0.000 0.936 40 F CB 1.670 40.462 39.000 -0.347 0.000 1.219 40 F HN -0.188 nan 8.300 nan 0.000 0.445 41 Q N 6.513 125.678 119.800 -1.060 0.000 2.350 41 Q HA 0.180 4.468 4.340 -0.086 0.000 0.255 41 Q C 0.093 175.530 176.000 -0.939 0.000 0.951 41 Q CA -0.289 55.102 55.803 -0.687 0.000 0.751 41 Q CB 2.213 30.737 28.738 -0.356 0.000 1.296 41 Q HN 1.032 nan 8.270 nan 0.000 0.453 42 K N 2.683 122.633 120.400 -0.751 0.000 2.026 42 K HA -0.198 4.070 4.320 -0.086 0.000 0.208 42 K C 1.375 177.728 176.600 -0.411 0.000 1.048 42 K CA 1.982 57.904 56.287 -0.609 0.000 0.929 42 K CB 0.258 32.579 32.500 -0.298 0.000 0.713 42 K HN 0.600 nan 8.250 nan 0.000 0.439 43 E N 0.378 120.401 120.200 -0.295 0.000 2.110 43 E HA -0.197 4.101 4.350 -0.086 0.000 0.193 43 E C 1.535 178.029 176.600 -0.177 0.000 0.988 43 E CA 1.426 57.710 56.400 -0.194 0.000 0.804 43 E CB 0.204 29.817 29.700 -0.145 0.000 0.745 43 E HN 0.245 nan 8.360 nan 0.000 0.458 44 K N -0.662 119.604 120.400 -0.224 0.000 2.243 44 K HA 0.030 4.299 4.320 -0.086 0.000 0.201 44 K C 1.902 178.399 176.600 -0.171 0.000 1.051 44 K CA 0.776 56.961 56.287 -0.171 0.000 0.970 44 K CB 0.121 32.523 32.500 -0.163 0.000 0.755 44 K HN 0.165 nan 8.250 nan 0.000 0.465 45 M N 0.279 119.699 119.600 -0.300 0.000 2.486 45 M HA 0.039 4.468 4.480 -0.086 0.000 0.264 45 M C 1.627 177.932 176.300 0.008 0.000 1.125 45 M CA 0.690 55.856 55.300 -0.224 0.000 1.144 45 M CB 0.269 32.473 32.600 -0.660 0.000 1.353 45 M HN 0.050 nan 8.290 nan 0.000 0.466 46 L N 0.334 121.545 121.223 -0.020 0.000 2.012 46 L HA -0.162 4.126 4.340 -0.086 0.000 0.210 46 L C -0.580 176.333 176.870 0.071 0.000 1.073 46 L CA 1.370 56.265 54.840 0.092 0.000 0.748 46 L CB -1.961 40.128 42.059 0.050 0.000 0.891 46 L HN 0.188 nan 8.230 nan 0.000 0.431 47 P HA -0.135 nan 4.420 nan 0.000 0.222 47 P C 1.515 178.837 177.300 0.037 0.000 1.147 47 P CA 1.263 64.376 63.100 0.022 0.000 0.790 47 P CB 0.019 31.720 31.700 0.001 0.000 0.780 48 L N -2.316 118.952 121.223 0.074 0.000 2.591 48 L HA 0.280 4.568 4.340 -0.086 0.000 0.228 48 L C 1.547 178.463 176.870 0.077 0.000 1.133 48 L CA 0.697 55.589 54.840 0.087 0.000 0.880 48 L CB -0.739 41.425 42.059 0.175 0.000 1.033 48 L HN 0.130 nan 8.230 nan 0.000 0.450 49 G N -0.323 108.531 108.800 0.090 0.000 2.184 49 G HA2 -0.304 3.604 3.960 -0.086 0.000 0.206 49 G HA3 -0.304 3.604 3.960 -0.086 0.000 0.206 49 G C 0.186 175.108 174.900 0.037 0.000 0.995 49 G CA -0.564 44.556 45.100 0.033 0.000 0.651 49 G HN 0.177 nan 8.290 nan 0.000 0.511 50 F N 4.591 124.565 119.950 0.039 0.000 2.590 50 F HA 0.416 4.885 4.527 -0.096 0.000 0.389 50 F C -1.073 174.663 175.800 -0.107 0.000 1.049 50 F CA -1.015 56.944 58.000 -0.069 0.000 1.199 50 F CB 0.630 39.635 39.000 0.009 0.000 1.058 50 F HN 0.035 nan 8.300 nan 0.000 0.556 51 P HA 0.019 nan 4.420 nan 0.000 0.276 51 P C -0.069 177.304 177.300 0.121 0.000 1.235 51 P CA 0.013 62.996 63.100 -0.195 0.000 0.772 51 P CB 1.177 32.674 31.700 -0.338 0.000 0.871 52 E N 1.863 122.190 120.200 0.212 0.000 2.204 52 E HA -0.153 4.145 4.350 -0.086 0.000 0.194 52 E C 1.818 178.623 176.600 0.341 0.000 0.989 52 E CA 1.377 57.993 56.400 0.361 0.000 0.824 52 E CB -0.038 29.793 29.700 0.219 0.000 0.756 52 E HN 0.529 nan 8.360 nan 0.000 0.477 53 S N 0.027 115.838 115.700 0.185 0.000 2.440 53 S HA -0.221 4.197 4.470 -0.086 0.000 0.238 53 S C 1.777 176.450 174.600 0.121 0.000 1.010 53 S CA 0.700 58.981 58.200 0.134 0.000 0.972 53 S CB -0.590 62.660 63.200 0.083 0.000 0.774 53 S HN 0.400 nan 8.310 nan 0.000 0.501 54 F N 1.853 121.771 119.950 -0.054 0.000 2.154 54 F HA -0.046 4.420 4.527 -0.101 0.000 0.301 54 F C 1.289 176.899 175.800 -0.317 0.000 1.087 54 F CA 1.383 59.246 58.000 -0.228 0.000 1.274 54 F CB -0.317 38.438 39.000 -0.409 0.000 1.009 54 F HN 0.241 nan 8.300 nan 0.000 0.485 55 F N -0.840 119.251 119.950 0.235 0.000 2.727 55 F HA 0.317 4.797 4.527 -0.080 0.000 0.302 55 F C 2.060 177.889 175.800 0.049 0.000 1.097 55 F CA 0.339 58.421 58.000 0.137 0.000 1.330 55 F CB -0.788 38.344 39.000 0.220 0.000 1.084 55 F HN 0.000 nan 8.300 nan 0.000 0.578 56 A N 0.307 123.216 122.820 0.149 0.000 1.972 56 A HA -0.158 4.110 4.320 -0.086 0.000 0.219 56 A C 1.977 179.600 177.584 0.064 0.000 1.169 56 A CA 1.595 53.697 52.037 0.108 0.000 0.635 56 A CB -0.390 18.655 19.000 0.075 0.000 0.810 56 A HN 0.424 nan 8.150 nan 0.000 0.446 57 E N -1.837 118.374 120.200 0.017 0.000 2.474 57 E HA 0.276 4.574 4.350 -0.086 0.000 0.195 57 E C 0.972 177.584 176.600 0.019 0.000 1.039 57 E CA 0.216 56.619 56.400 0.005 0.000 0.881 57 E CB 0.107 29.785 29.700 -0.038 0.000 0.970 57 E HN 0.699 nan 8.360 nan 0.000 0.486 58 G N 2.542 111.367 108.800 0.043 0.000 2.160 58 G HA2 -0.314 3.595 3.960 -0.086 0.000 0.251 58 G HA3 -0.314 3.595 3.960 -0.086 0.000 0.251 58 G C -0.049 174.883 174.900 0.054 0.000 1.008 58 G CA 0.377 45.523 45.100 0.077 0.000 0.724 58 G HN 0.130 nan 8.290 nan 0.000 0.514 59 K N -0.683 119.685 120.400 -0.053 0.000 2.159 59 K HA 0.757 5.025 4.320 -0.086 0.000 0.266 59 K C -0.627 175.858 176.600 -0.193 0.000 0.975 59 K CA -0.867 55.339 56.287 -0.135 0.000 0.865 59 K CB 2.089 34.319 32.500 -0.449 0.000 1.087 59 K HN 0.185 nan 8.250 nan 0.000 0.446 60 L N 2.196 123.401 121.223 -0.029 0.000 2.493 60 L HA 0.294 4.582 4.340 -0.086 0.000 0.265 60 L C -1.716 175.209 176.870 0.092 0.000 0.954 60 L CA -0.102 54.737 54.840 -0.001 0.000 0.844 60 L CB 2.124 44.237 42.059 0.090 0.000 1.302 60 L HN 0.749 nan 8.230 nan 0.000 0.405 61 Q N 3.916 123.715 119.800 -0.002 0.000 2.315 61 Q HA 0.423 4.711 4.340 -0.086 0.000 0.273 61 Q C -1.861 174.092 176.000 -0.079 0.000 1.053 61 Q CA -0.610 55.192 55.803 -0.002 0.000 0.817 61 Q CB 2.063 30.800 28.738 -0.003 0.000 1.326 61 Q HN 0.771 nan 8.270 nan 0.000 0.423 62 N N 3.557 122.204 118.700 -0.088 0.000 2.479 62 N HA 0.310 4.998 4.740 -0.086 0.000 0.261 62 N C -1.431 173.956 175.510 -0.206 0.000 0.979 62 N CA -0.206 52.762 53.050 -0.138 0.000 0.930 62 N CB 0.889 39.342 38.487 -0.056 0.000 1.172 62 N HN 0.628 nan 8.380 nan 0.000 0.499 63 N N 1.462 119.913 118.700 -0.417 0.000 2.456 63 N HA 0.474 5.162 4.740 -0.086 0.000 0.296 63 N C -1.304 174.096 175.510 -0.182 0.000 1.102 63 N CA -0.692 52.134 53.050 -0.373 0.000 0.924 63 N CB 2.322 40.435 38.487 -0.624 0.000 1.186 63 N HN 0.108 nan 8.380 nan 0.000 0.492 64 V N 1.047 120.966 119.914 0.007 0.000 2.686 64 V HA 0.471 4.539 4.120 -0.086 0.000 0.306 64 V C -0.595 175.624 176.094 0.208 0.000 1.065 64 V CA -0.744 61.639 62.300 0.138 0.000 0.894 64 V CB 1.601 33.481 31.823 0.094 0.000 1.004 64 V HN 0.842 nan 8.190 nan 0.000 0.424 65 S N 3.894 119.787 115.700 0.322 0.000 2.536 65 S HA 0.847 5.265 4.470 -0.086 0.000 0.298 65 S C -1.210 173.607 174.600 0.362 0.000 1.083 65 S CA -0.596 57.785 58.200 0.302 0.000 0.995 65 S CB 2.174 65.555 63.200 0.303 0.000 1.058 65 S HN 0.568 nan 8.310 nan 0.000 0.488 66 F N 1.652 121.681 119.950 0.131 0.000 2.467 66 F HA 0.731 5.200 4.527 -0.095 0.000 0.336 66 F C -0.472 175.398 175.800 0.116 0.000 1.123 66 F CA -0.185 57.886 58.000 0.119 0.000 0.964 66 F CB 1.873 40.907 39.000 0.057 0.000 1.136 66 F HN 0.760 nan 8.300 nan 0.000 0.447 67 S N 4.923 120.409 115.700 -0.358 0.000 2.549 67 S HA 0.649 5.067 4.470 -0.086 0.000 0.280 67 S C -0.670 173.774 174.600 -0.259 0.000 1.109 67 S CA -0.957 57.125 58.200 -0.195 0.000 0.905 67 S CB 2.192 65.402 63.200 0.016 0.000 1.081 67 S HN 0.616 nan 8.310 nan 0.000 0.477 68 R N 0.843 121.261 120.500 -0.136 0.000 2.553 68 R HA 0.404 4.692 4.340 -0.086 0.000 0.263 68 R C -0.038 176.237 176.300 -0.041 0.000 1.066 68 R CA -0.945 55.125 56.100 -0.051 0.000 1.135 68 R CB 0.611 30.902 30.300 -0.015 0.000 1.148 68 R HN 0.515 nan 8.270 nan 0.000 0.558 69 K N 1.504 121.891 120.400 -0.022 0.000 2.543 69 K HA -0.270 3.998 4.320 -0.086 0.000 0.279 69 K C -0.180 176.388 176.600 -0.053 0.000 1.001 69 K CA 0.783 57.049 56.287 -0.035 0.000 1.088 69 K CB 0.135 32.617 32.500 -0.030 0.000 0.863 69 K HN 0.612 nan 8.250 nan 0.000 0.488 70 N N 0.176 118.837 118.700 -0.064 0.000 2.967 70 N HA -0.196 4.492 4.740 -0.086 0.000 0.212 70 N C -0.568 174.839 175.510 -0.171 0.000 0.884 70 N CA 0.962 53.953 53.050 -0.098 0.000 1.030 70 N CB -1.212 37.227 38.487 -0.081 0.000 1.018 70 N HN 0.290 nan 8.380 nan 0.000 0.596 71 V N 1.938 121.750 119.914 -0.170 0.000 2.617 71 V HA 0.059 4.127 4.120 -0.086 0.000 0.304 71 V C 0.828 176.681 176.094 -0.403 0.000 1.040 71 V CA 0.521 62.667 62.300 -0.256 0.000 1.149 71 V CB 0.766 32.469 31.823 -0.199 0.000 0.914 71 V HN 0.242 nan 8.190 nan 0.000 0.487 72 L N 7.104 127.982 121.223 -0.575 0.000 2.381 72 L HA 0.624 4.912 4.340 -0.086 0.000 0.274 72 L C -0.308 176.037 176.870 -0.876 0.000 0.988 72 L CA -0.570 53.768 54.840 -0.837 0.000 0.824 72 L CB 1.223 42.649 42.059 -1.055 0.000 1.263 72 L HN 0.599 nan 8.230 nan 0.000 0.410 73 R N 4.103 123.990 120.500 -1.021 0.000 2.480 73 R HA 0.844 5.132 4.340 -0.086 0.000 0.306 73 R C -0.353 175.626 176.300 -0.534 0.000 0.958 73 R CA -0.496 55.176 56.100 -0.713 0.000 0.861 73 R CB 1.973 31.797 30.300 -0.794 0.000 1.171 73 R HN 0.869 nan 8.270 nan 0.000 0.445 74 G N 1.238 109.809 108.800 -0.380 0.000 2.356 74 G HA2 0.059 3.967 3.960 -0.086 0.000 0.266 74 G HA3 0.059 3.967 3.960 -0.086 0.000 0.266 74 G C -1.091 173.468 174.900 -0.569 0.000 1.312 74 G CA -1.251 43.432 45.100 -0.694 0.000 0.922 74 G HN 0.546 nan 8.290 nan 0.000 0.480 75 L N 0.623 121.627 121.223 -0.365 0.000 3.601 75 L HA -0.190 4.098 4.340 -0.086 0.000 0.543 75 L C -0.271 176.465 176.870 -0.223 0.000 1.014 75 L CA 0.643 55.347 54.840 -0.227 0.000 0.982 75 L CB -1.473 40.582 42.059 -0.006 0.000 0.949 75 L HN 0.638 nan 8.230 nan 0.000 0.673 76 H N 1.446 120.602 119.070 0.144 0.000 2.505 76 H HA 0.653 5.131 4.556 -0.130 0.000 0.338 76 H C 0.240 175.508 175.328 -0.100 0.000 1.057 76 H CA -0.203 55.922 56.048 0.127 0.000 1.202 76 H CB 1.655 31.569 29.762 0.254 0.000 1.466 76 H HN 0.514 nan 8.280 nan 0.000 0.499 77 A N 3.192 125.880 122.820 -0.220 0.000 3.214 77 A HA 0.263 4.531 4.320 -0.086 0.000 0.304 77 A C -0.283 176.995 177.584 -0.509 0.000 0.969 77 A CA -0.738 51.127 52.037 -0.286 0.000 0.986 77 A CB -0.292 18.594 19.000 -0.189 0.000 1.073 77 A HN 0.709 nan 8.150 nan 0.000 0.487 78 E N 1.519 121.265 120.200 -0.757 0.000 2.409 78 E HA 0.238 4.536 4.350 -0.086 0.000 0.257 78 E C -2.092 173.858 176.600 -1.084 0.000 1.150 78 E CA -1.435 54.213 56.400 -1.253 0.000 0.942 78 E CB 0.597 28.947 29.700 -2.250 0.000 0.979 78 E HN 0.290 nan 8.360 nan 0.000 0.447 79 P HA 0.100 nan 4.420 nan 0.000 0.218 79 P C -1.565 175.697 177.300 -0.062 0.000 1.793 79 P CA -0.172 62.735 63.100 -0.322 0.000 0.941 79 P CB -0.778 30.866 31.700 -0.093 0.000 1.919 80 W N -0.582 120.659 121.300 -0.099 0.000 3.137 80 W HA 0.481 5.053 4.660 -0.147 0.000 0.324 80 W C -0.927 175.559 176.519 -0.055 0.000 1.253 80 W CA -0.949 56.342 57.345 -0.090 0.000 1.183 80 W CB 0.189 29.585 29.460 -0.107 0.000 1.424 80 W HN -0.254 nan 8.180 nan 0.000 0.566 81 D N 1.718 122.258 120.400 0.233 0.000 2.344 81 D HA 0.323 4.911 4.640 -0.086 0.000 0.244 81 D C -0.623 175.859 176.300 0.303 0.000 1.134 81 D CA -0.183 53.903 54.000 0.144 0.000 0.930 81 D CB 1.336 42.306 40.800 0.283 0.000 1.175 81 D HN 0.338 nan 8.370 nan 0.000 0.437 82 K N 0.825 121.271 120.400 0.077 0.000 2.443 82 K HA 0.250 4.518 4.320 -0.086 0.000 0.252 82 K C -1.286 175.387 176.600 0.121 0.000 0.933 82 K CA -0.859 55.575 56.287 0.245 0.000 0.792 82 K CB 2.226 34.861 32.500 0.225 0.000 1.185 82 K HN 0.369 nan 8.250 nan 0.000 0.425 83 Y N 3.928 124.324 120.300 0.160 0.000 2.356 83 Y HA 0.454 4.960 4.550 -0.074 0.000 0.334 83 Y C -1.059 174.912 175.900 0.118 0.000 0.958 83 Y CA -0.845 57.338 58.100 0.137 0.000 1.196 83 Y CB 0.538 39.041 38.460 0.071 0.000 1.137 83 Y HN 0.491 nan 8.280 nan 0.000 0.485 84 I N 4.961 125.307 120.570 -0.374 0.000 2.460 84 I HA 0.575 4.693 4.170 -0.086 0.000 0.298 84 I C -0.109 175.700 176.117 -0.513 0.000 0.989 84 I CA -0.385 60.690 61.300 -0.374 0.000 1.173 84 I CB 1.824 39.688 38.000 -0.225 0.000 1.338 84 I HN 0.616 nan 8.210 nan 0.000 0.456 85 S N 3.623 119.038 115.700 -0.475 0.000 2.636 85 S HA 0.653 5.071 4.470 -0.086 0.000 0.268 85 S C -1.676 172.763 174.600 -0.267 0.000 1.159 85 S CA -0.525 57.482 58.200 -0.321 0.000 0.815 85 S CB 1.740 64.794 63.200 -0.244 0.000 1.130 85 S HN 0.223 nan 8.310 nan 0.000 0.471 86 V N 2.325 122.179 119.914 -0.100 0.000 2.459 86 V HA 0.731 4.799 4.120 -0.086 0.000 0.295 86 V C 0.904 177.070 176.094 0.119 0.000 1.029 86 V CA 0.097 62.407 62.300 0.016 0.000 0.874 86 V CB 1.168 33.029 31.823 0.064 0.000 0.985 86 V HN 1.076 nan 8.190 nan 0.000 0.438 87 A N 3.171 126.098 122.820 0.179 0.000 2.267 87 A HA 0.266 4.534 4.320 -0.086 0.000 0.213 87 A C 0.676 178.471 177.584 0.352 0.000 1.192 87 A CA 0.467 52.649 52.037 0.241 0.000 0.851 87 A CB -0.168 18.928 19.000 0.160 0.000 0.881 87 A HN 0.866 nan 8.150 nan 0.000 0.494 88 D N -2.704 117.922 120.400 0.377 0.000 2.808 88 D HA 0.373 4.961 4.640 -0.086 0.000 0.249 88 D C 1.065 177.671 176.300 0.510 0.000 1.151 88 D CA 0.252 54.489 54.000 0.395 0.000 1.089 88 D CB 0.116 41.120 40.800 0.339 0.000 1.295 88 D HN -0.102 nan 8.370 nan 0.000 0.631 89 G N -1.212 107.822 108.800 0.390 0.000 3.026 89 G HA2 0.367 4.275 3.960 -0.086 0.000 0.208 89 G HA3 0.367 4.275 3.960 -0.086 0.000 0.208 89 G C 0.729 175.692 174.900 0.105 0.000 1.169 89 G CA 0.218 45.492 45.100 0.291 0.000 0.788 89 G HN 0.583 nan 8.290 nan 0.000 0.533 90 G N 0.087 108.960 108.800 0.121 0.000 2.588 90 G HA2 0.590 4.498 3.960 -0.086 0.000 0.281 90 G HA3 0.590 4.498 3.960 -0.086 0.000 0.281 90 G C -0.427 174.494 174.900 0.035 0.000 1.236 90 G CA -0.761 44.357 45.100 0.030 0.000 0.969 90 G HN 0.414 nan 8.290 nan 0.000 0.504 91 K N -1.659 118.748 120.400 0.013 0.000 2.527 91 K HA 0.607 4.875 4.320 -0.086 0.000 0.260 91 K C -1.160 175.470 176.600 0.049 0.000 0.937 91 K CA -0.963 55.342 56.287 0.029 0.000 0.826 91 K CB 2.393 34.896 32.500 0.005 0.000 1.359 91 K HN 0.631 nan 8.250 nan 0.000 0.434 92 V N -1.233 118.725 119.914 0.074 0.000 2.962 92 V HA 0.581 4.649 4.120 -0.086 0.000 0.313 92 V C -1.067 175.089 176.094 0.103 0.000 1.099 92 V CA -1.185 61.188 62.300 0.123 0.000 0.971 92 V CB 1.743 33.664 31.823 0.165 0.000 1.028 92 V HN 0.732 nan 8.190 nan 0.000 0.430 93 L N 4.082 125.373 121.223 0.113 0.000 2.295 93 L HA 0.771 5.059 4.340 -0.086 0.000 0.288 93 L C 0.733 177.610 176.870 0.011 0.000 1.079 93 L CA 0.625 55.493 54.840 0.046 0.000 0.830 93 L CB 0.129 42.210 42.059 0.038 0.000 1.200 93 L HN 1.088 nan 8.230 nan 0.000 0.438 94 G N 3.255 111.999 108.800 -0.093 0.000 2.444 94 G HA2 0.525 4.433 3.960 -0.086 0.000 0.268 94 G HA3 0.525 4.433 3.960 -0.086 0.000 0.268 94 G C -0.725 173.592 174.900 -0.971 0.000 1.203 94 G CA -0.198 44.636 45.100 -0.443 0.000 0.835 94 G HN 0.586 nan 8.290 nan 0.000 0.543 95 T N 1.879 115.580 114.554 -1.423 0.000 3.032 95 T HA 0.469 4.767 4.350 -0.086 0.000 0.312 95 T C -1.285 172.724 174.700 -1.152 0.000 1.078 95 T CA -0.379 61.076 62.100 -1.075 0.000 1.028 95 T CB 1.165 69.493 68.868 -0.900 0.000 1.091 95 T HN 0.536 nan 8.240 nan 0.000 0.457 96 W N 1.923 123.185 121.300 -0.062 0.000 2.915 96 W HA 0.677 5.269 4.660 -0.114 0.000 0.337 96 W C -1.240 175.244 176.519 -0.057 0.000 1.102 96 W CA -0.859 56.475 57.345 -0.018 0.000 1.224 96 W CB 1.871 31.356 29.460 0.042 0.000 1.416 96 W HN 0.306 nan 8.180 nan 0.000 0.503 97 V N 2.041 122.022 119.914 0.112 0.000 2.525 97 V HA 0.073 4.141 4.120 -0.086 0.000 0.299 97 V C -0.285 175.787 176.094 -0.036 0.000 1.034 97 V CA -0.622 61.671 62.300 -0.010 0.000 0.863 97 V CB 1.877 33.648 31.823 -0.088 0.000 0.999 97 V HN 0.376 nan 8.190 nan 0.000 0.423 98 D N 4.050 124.407 120.400 -0.073 0.000 2.371 98 D HA 0.227 4.815 4.640 -0.086 0.000 0.256 98 D C 0.439 176.622 176.300 -0.196 0.000 1.193 98 D CA 0.225 54.178 54.000 -0.079 0.000 0.881 98 D CB 1.317 42.086 40.800 -0.051 0.000 1.143 98 D HN 0.500 nan 8.370 nan 0.000 0.473 99 L N 3.679 124.858 121.223 -0.074 0.000 2.910 99 L HA 0.245 4.533 4.340 -0.086 0.000 0.252 99 L C 0.882 177.936 176.870 0.306 0.000 1.195 99 L CA -0.257 54.606 54.840 0.038 0.000 1.003 99 L CB 0.162 42.255 42.059 0.058 0.000 1.328 99 L HN 0.063 nan 8.230 nan 0.000 0.540 100 R N 1.466 122.097 120.500 0.217 0.000 2.390 100 R HA 0.131 4.420 4.340 -0.086 0.000 0.291 100 R C 0.348 176.796 176.300 0.247 0.000 1.070 100 R CA -0.354 55.854 56.100 0.181 0.000 1.014 100 R CB 0.988 31.343 30.300 0.091 0.000 1.007 100 R HN 0.086 nan 8.270 nan 0.000 0.466 101 E N 1.718 121.987 120.200 0.115 0.000 2.480 101 E HA 0.140 4.438 4.350 -0.086 0.000 0.258 101 E C 0.017 176.648 176.600 0.052 0.000 0.984 101 E CA 0.541 56.955 56.400 0.022 0.000 0.930 101 E CB 0.357 30.038 29.700 -0.032 0.000 0.936 101 E HN 0.776 nan 8.360 nan 0.000 0.466 102 G N 3.539 112.374 108.800 0.058 0.000 2.340 102 G HA2 -0.192 3.717 3.960 -0.086 0.000 0.282 102 G HA3 -0.192 3.717 3.960 -0.086 0.000 0.282 102 G C 0.267 175.219 174.900 0.086 0.000 1.312 102 G CA -0.068 45.066 45.100 0.056 0.000 0.942 102 G HN 0.582 nan 8.290 nan 0.000 0.495 103 E N -0.964 119.272 120.200 0.060 0.000 2.265 103 E HA -0.135 4.163 4.350 -0.086 0.000 0.196 103 E C 1.741 178.382 176.600 0.068 0.000 0.996 103 E CA 2.044 58.478 56.400 0.057 0.000 0.832 103 E CB -0.323 29.396 29.700 0.032 0.000 0.756 103 E HN 0.862 nan 8.360 nan 0.000 0.491 104 T N -1.782 112.816 114.554 0.074 0.000 3.122 104 T HA 0.099 4.397 4.350 -0.086 0.000 0.250 104 T C 0.259 175.004 174.700 0.074 0.000 1.067 104 T CA -0.721 61.412 62.100 0.056 0.000 0.966 104 T CB -0.710 68.173 68.868 0.026 0.000 1.002 104 T HN 0.152 nan 8.240 nan 0.000 0.542 105 F N 2.743 122.695 119.950 0.003 0.000 2.571 105 F HA 0.425 4.901 4.527 -0.084 0.000 0.384 105 F C 1.462 177.267 175.800 0.008 0.000 1.058 105 F CA 0.941 58.944 58.000 0.006 0.000 1.200 105 F CB -0.166 38.837 39.000 0.005 0.000 1.077 105 F HN 0.392 nan 8.300 nan 0.000 0.558 106 G N 3.247 111.632 108.800 -0.691 0.000 2.199 106 G HA2 -0.319 3.589 3.960 -0.086 0.000 0.254 106 G HA3 -0.319 3.589 3.960 -0.086 0.000 0.254 106 G C 0.205 174.986 174.900 -0.198 0.000 0.982 106 G CA -0.011 44.812 45.100 -0.461 0.000 0.632 106 G HN 0.714 nan 8.290 nan 0.000 0.529 107 N N 1.423 120.050 118.700 -0.123 0.000 2.416 107 N HA 0.502 5.190 4.740 -0.086 0.000 0.246 107 N C 0.659 176.150 175.510 -0.033 0.000 1.260 107 N CA 1.217 54.236 53.050 -0.051 0.000 0.897 107 N CB 0.957 39.431 38.487 -0.021 0.000 1.110 107 N HN 0.749 nan 8.380 nan 0.000 0.439 108 T N -2.048 112.512 114.554 0.010 0.000 2.901 108 T HA 0.623 4.921 4.350 -0.086 0.000 0.293 108 T C -1.388 173.419 174.700 0.179 0.000 1.084 108 T CA -0.728 61.405 62.100 0.055 0.000 1.008 108 T CB 1.597 70.448 68.868 -0.028 0.000 1.170 108 T HN 0.370 nan 8.240 nan 0.000 0.509 109 Y N 0.001 120.354 120.300 0.088 0.000 2.544 109 Y HA 0.580 5.075 4.550 -0.092 0.000 0.342 109 Y C -1.528 174.508 175.900 0.226 0.000 1.062 109 Y CA -0.841 57.348 58.100 0.147 0.000 1.023 109 Y CB 2.188 40.743 38.460 0.157 0.000 1.308 109 Y HN 0.952 nan 8.280 nan 0.000 0.457 110 Q N 2.593 122.107 119.800 -0.477 0.000 2.379 110 Q HA 0.687 4.976 4.340 -0.086 0.000 0.278 110 Q C -1.554 174.088 176.000 -0.596 0.000 1.068 110 Q CA -1.176 54.373 55.803 -0.424 0.000 0.816 110 Q CB 3.118 31.637 28.738 -0.365 0.000 1.387 110 Q HN 0.735 nan 8.270 nan 0.000 0.413 111 T N -0.086 114.328 114.554 -0.232 0.000 2.886 111 T HA 0.332 4.630 4.350 -0.086 0.000 0.330 111 T C -1.443 173.269 174.700 0.020 0.000 1.488 111 T CA -0.440 61.591 62.100 -0.115 0.000 1.054 111 T CB 1.532 70.367 68.868 -0.054 0.000 1.348 111 T HN 0.295 nan 8.240 nan 0.000 0.489 112 V N 4.725 124.649 119.914 0.017 0.000 2.555 112 V HA 0.454 4.523 4.120 -0.086 0.000 0.286 112 V C 0.137 176.277 176.094 0.078 0.000 1.044 112 V CA -0.148 62.175 62.300 0.038 0.000 1.026 112 V CB 0.681 32.514 31.823 0.016 0.000 0.981 112 V HN 0.631 nan 8.190 nan 0.000 0.480 113 I N 5.265 125.890 120.570 0.091 0.000 2.433 113 I HA 0.511 4.630 4.170 -0.086 0.000 0.292 113 I C -0.400 175.756 176.117 0.064 0.000 1.001 113 I CA -0.435 60.919 61.300 0.090 0.000 1.119 113 I CB 1.813 39.883 38.000 0.117 0.000 1.289 113 I HN 0.793 nan 8.210 nan 0.000 0.438 114 D N 4.674 125.110 120.400 0.059 0.000 2.801 114 D HA 0.444 5.033 4.640 -0.086 0.000 0.277 114 D C 0.745 177.081 176.300 0.060 0.000 1.125 114 D CA -0.641 53.407 54.000 0.080 0.000 1.102 114 D CB 0.816 41.677 40.800 0.102 0.000 1.400 114 D HN 0.368 nan 8.370 nan 0.000 0.601 115 A N -0.467 122.418 122.820 0.108 0.000 2.125 115 A HA -0.039 4.229 4.320 -0.086 0.000 0.219 115 A C 1.771 179.172 177.584 -0.305 0.000 1.156 115 A CA 1.981 53.978 52.037 -0.067 0.000 0.671 115 A CB -1.020 17.888 19.000 -0.153 0.000 0.794 115 A HN 0.598 nan 8.150 nan 0.000 0.459 116 S N -1.713 113.782 115.700 -0.341 0.000 2.575 116 S HA 0.225 4.644 4.470 -0.086 0.000 0.215 116 S C 0.381 174.873 174.600 -0.181 0.000 0.966 116 S CA 0.074 58.003 58.200 -0.452 0.000 0.911 116 S CB -0.135 62.692 63.200 -0.622 0.000 0.780 116 S HN 0.493 nan 8.310 nan 0.000 0.514 117 K N 1.188 121.539 120.400 -0.081 0.000 2.464 117 K HA 0.536 4.804 4.320 -0.086 0.000 0.253 117 K C -1.173 175.430 176.600 0.004 0.000 0.933 117 K CA -0.398 55.892 56.287 0.004 0.000 0.801 117 K CB 1.986 34.510 32.500 0.039 0.000 1.271 117 K HN 0.292 nan 8.250 nan 0.000 0.430 118 S N 3.286 119.025 115.700 0.066 0.000 2.627 118 S HA 0.683 5.102 4.470 -0.086 0.000 0.283 118 S C -0.830 173.842 174.600 0.120 0.000 1.127 118 S CA -0.949 57.223 58.200 -0.047 0.000 0.863 118 S CB 1.325 64.381 63.200 -0.239 0.000 1.121 118 S HN 0.411 nan 8.310 nan 0.000 0.479 119 I N 1.640 122.202 120.570 -0.013 0.000 2.569 119 I HA 0.419 4.538 4.170 -0.086 0.000 0.290 119 I C -1.419 174.798 176.117 0.167 0.000 1.088 119 I CA -0.500 60.849 61.300 0.082 0.000 1.047 119 I CB 1.692 39.640 38.000 -0.087 0.000 1.237 119 I HN 0.851 nan 8.210 nan 0.000 0.421 120 F N 7.013 127.105 119.950 0.236 0.000 2.411 120 F HA 0.518 5.005 4.527 -0.066 0.000 0.355 120 F C -0.369 175.424 175.800 -0.012 0.000 1.117 120 F CA -0.401 57.726 58.000 0.212 0.000 1.139 120 F CB 1.061 40.210 39.000 0.249 0.000 1.120 120 F HN 0.123 nan 8.300 nan 0.000 0.493 121 V N 8.524 127.998 119.914 -0.733 0.000 2.313 121 V HA 0.346 4.415 4.120 -0.086 0.000 0.278 121 V C -2.157 173.548 176.094 -0.648 0.000 1.017 121 V CA -1.922 60.069 62.300 -0.514 0.000 0.823 121 V CB 0.942 32.652 31.823 -0.189 0.000 1.010 121 V HN 0.612 nan 8.190 nan 0.000 0.443 122 P HA 0.170 nan 4.420 nan 0.000 0.271 122 P C -0.127 177.102 177.300 -0.118 0.000 1.218 122 P CA -0.516 62.477 63.100 -0.179 0.000 0.780 122 P CB 0.450 32.166 31.700 0.026 0.000 0.901 123 R N 1.544 122.004 120.500 -0.067 0.000 2.523 123 R HA 0.249 4.538 4.340 -0.086 0.000 0.281 123 R C 0.872 177.133 176.300 -0.065 0.000 0.969 123 R CA 0.476 56.529 56.100 -0.079 0.000 1.093 123 R CB -1.277 28.998 30.300 -0.042 0.000 0.917 123 R HN 0.793 nan 8.270 nan 0.000 0.408 124 G N 1.292 110.035 108.800 -0.094 0.000 2.213 124 G HA2 -0.242 3.666 3.960 -0.086 0.000 0.226 124 G HA3 -0.242 3.666 3.960 -0.086 0.000 0.226 124 G C -0.167 174.711 174.900 -0.036 0.000 0.992 124 G CA -0.086 44.980 45.100 -0.057 0.000 0.632 124 G HN 0.528 nan 8.290 nan 0.000 0.511 125 V N 1.930 121.823 119.914 -0.036 0.000 2.370 125 V HA 0.752 4.820 4.120 -0.086 0.000 0.279 125 V C 0.873 176.993 176.094 0.043 0.000 1.029 125 V CA -0.324 61.981 62.300 0.008 0.000 0.870 125 V CB 1.272 33.104 31.823 0.014 0.000 0.984 125 V HN 1.093 nan 8.190 nan 0.000 0.451 126 A N 4.396 127.243 122.820 0.044 0.000 2.450 126 A HA 0.431 4.699 4.320 -0.086 0.000 0.255 126 A C 0.126 177.787 177.584 0.128 0.000 1.096 126 A CA 0.006 52.068 52.037 0.041 0.000 0.778 126 A CB -0.173 18.822 19.000 -0.007 0.000 1.031 126 A HN 0.885 nan 8.150 nan 0.000 0.494 127 N N 0.829 119.595 118.700 0.111 0.000 2.362 127 N HA 0.690 5.379 4.740 -0.086 0.000 0.298 127 N C -0.200 175.291 175.510 -0.033 0.000 1.048 127 N CA 0.519 53.637 53.050 0.113 0.000 0.858 127 N CB 1.685 40.324 38.487 0.253 0.000 1.218 127 N HN 0.881 nan 8.380 nan 0.000 0.488 128 G N 0.770 109.475 108.800 -0.160 0.000 2.649 128 G HA2 0.659 4.567 3.960 -0.086 0.000 0.290 128 G HA3 0.659 4.567 3.960 -0.086 0.000 0.290 128 G C -1.821 173.111 174.900 0.054 0.000 1.426 128 G CA -0.779 44.290 45.100 -0.052 0.000 0.794 128 G HN 0.604 nan 8.290 nan 0.000 0.483 129 F N -1.882 118.019 119.950 -0.081 0.000 2.693 129 F HA 0.828 5.203 4.527 -0.253 0.000 0.309 129 F C -1.162 174.615 175.800 -0.037 0.000 1.129 129 F CA -1.210 56.770 58.000 -0.033 0.000 0.948 129 F CB 2.041 40.958 39.000 -0.138 0.000 1.315 129 F HN 0.660 nan 8.300 nan 0.000 0.447 130 Q N 2.007 121.933 119.800 0.210 0.000 2.356 130 Q HA 0.671 4.959 4.340 -0.086 0.000 0.270 130 Q C -1.821 174.264 176.000 0.141 0.000 1.058 130 Q CA -1.084 54.728 55.803 0.015 0.000 0.802 130 Q CB 2.659 31.440 28.738 0.072 0.000 1.303 130 Q HN 0.789 nan 8.270 nan 0.000 0.444 131 V N 6.235 126.193 119.914 0.073 0.000 2.470 131 V HA 0.052 4.120 4.120 -0.086 0.000 0.276 131 V C 0.909 177.022 176.094 0.031 0.000 1.040 131 V CA 0.322 62.677 62.300 0.092 0.000 1.008 131 V CB 0.719 32.575 31.823 0.056 0.000 0.990 131 V HN 0.891 nan 8.190 nan 0.000 0.477 132 L N 3.394 124.636 121.223 0.030 0.000 2.316 132 L HA 0.092 4.380 4.340 -0.086 0.000 0.207 132 L C 1.556 178.406 176.870 -0.034 0.000 1.070 132 L CA 0.386 55.226 54.840 0.000 0.000 0.820 132 L CB -0.009 42.054 42.059 0.007 0.000 0.992 132 L HN 0.790 nan 8.230 nan 0.000 0.466 133 S N -1.033 114.635 115.700 -0.053 0.000 2.634 133 S HA 0.080 4.498 4.470 -0.086 0.000 0.261 133 S C 0.623 175.131 174.600 -0.152 0.000 1.271 133 S CA -0.699 57.430 58.200 -0.119 0.000 0.985 133 S CB 0.845 63.956 63.200 -0.149 0.000 0.968 133 S HN 0.049 nan 8.310 nan 0.000 0.568 134 D N 0.279 120.523 120.400 -0.259 0.000 2.149 134 D HA 0.099 4.687 4.640 -0.086 0.000 0.198 134 D C 0.421 176.636 176.300 -0.143 0.000 0.990 134 D CA 1.537 55.400 54.000 -0.228 0.000 0.839 134 D CB -0.306 40.316 40.800 -0.298 0.000 0.948 134 D HN 0.629 nan 8.370 nan 0.000 0.460 135 F N -2.518 117.390 119.950 -0.070 0.000 2.745 135 F HA 0.639 5.110 4.527 -0.094 0.000 0.316 135 F C -0.946 174.767 175.800 -0.145 0.000 1.155 135 F CA -1.465 56.410 58.000 -0.209 0.000 0.937 135 F CB 1.542 40.323 39.000 -0.365 0.000 1.361 135 F HN -0.291 nan 8.300 nan 0.000 0.472 136 V N 0.488 120.414 119.914 0.019 0.000 3.048 136 V HA 0.842 4.910 4.120 -0.086 0.000 0.303 136 V C -1.537 174.676 176.094 0.197 0.000 1.214 136 V CA -0.570 61.809 62.300 0.133 0.000 0.984 136 V CB 1.963 33.840 31.823 0.090 0.000 1.054 136 V HN 1.496 nan 8.190 nan 0.000 0.430 137 A N 5.143 128.193 122.820 0.383 0.000 2.258 137 A HA 0.737 5.005 4.320 -0.086 0.000 0.316 137 A C -1.430 176.330 177.584 0.293 0.000 1.279 137 A CA -0.325 51.972 52.037 0.434 0.000 0.876 137 A CB 0.441 19.688 19.000 0.411 0.000 1.170 137 A HN 1.210 nan 8.150 nan 0.000 0.520 138 Y N 2.802 123.167 120.300 0.107 0.000 2.334 138 Y HA 0.547 4.744 4.550 -0.589 0.000 0.336 138 Y C 0.147 176.122 175.900 0.126 0.000 0.960 138 Y CA -0.133 57.962 58.100 -0.008 0.000 1.164 138 Y CB 1.409 39.722 38.460 -0.246 0.000 1.155 138 Y HN 0.578 nan 8.280 nan 0.000 0.478 139 S N 7.107 122.805 115.700 -0.003 0.000 2.519 139 S HA 0.653 5.071 4.470 -0.086 0.000 0.309 139 S C -1.562 173.055 174.600 0.028 0.000 1.100 139 S CA -0.377 57.859 58.200 0.060 0.000 1.059 139 S CB 0.280 63.510 63.200 0.050 0.000 1.008 139 S HN 0.702 nan 8.310 nan 0.000 0.478 140 Y N 2.425 122.685 120.300 -0.067 0.000 2.588 140 Y HA 0.777 5.802 4.550 0.791 0.000 0.343 140 Y C -1.756 174.180 175.900 0.060 0.000 1.065 140 Y CA -1.472 56.600 58.100 -0.046 0.000 1.038 140 Y CB 0.944 39.364 38.460 -0.067 0.000 1.297 140 Y HN 0.452 nan 8.280 nan 0.000 0.467 141 L N 4.205 125.538 121.223 0.183 0.000 2.325 141 L HA 0.845 5.134 4.340 -0.086 0.000 0.278 141 L C -0.361 176.700 176.870 0.318 0.000 1.023 141 L CA -1.323 53.601 54.840 0.140 0.000 0.811 141 L CB 1.790 43.906 42.059 0.095 0.000 1.249 141 L HN 0.751 nan 8.230 nan 0.000 0.431 142 V N -0.541 119.475 119.914 0.171 0.000 3.102 142 V HA 0.606 4.674 4.120 -0.086 0.000 0.312 142 V C -0.498 175.466 176.094 -0.217 0.000 1.135 142 V CA -0.690 61.674 62.300 0.108 0.000 1.022 142 V CB 2.122 33.886 31.823 -0.098 0.000 1.056 142 V HN 0.874 nan 8.190 nan 0.000 0.436 143 N N -0.372 118.074 118.700 -0.423 0.000 2.291 143 N HA 0.365 5.053 4.740 -0.086 0.000 0.244 143 N C -0.645 174.523 175.510 -0.570 0.000 1.216 143 N CA -0.124 52.524 53.050 -0.670 0.000 0.879 143 N CB 0.504 38.329 38.487 -1.103 0.000 1.167 143 N HN 0.820 nan 8.380 nan 0.000 0.515 144 D N -0.277 119.730 120.400 -0.656 0.000 2.615 144 D HA 0.326 4.914 4.640 -0.086 0.000 0.267 144 D C -1.533 174.172 176.300 -0.992 0.000 1.236 144 D CA -0.453 53.105 54.000 -0.737 0.000 0.839 144 D CB 1.343 42.042 40.800 -0.168 0.000 1.380 144 D HN 0.021 nan 8.370 nan 0.000 0.433 145 Y N 0.492 120.586 120.300 -0.344 0.000 2.334 145 Y HA 0.302 4.798 4.550 -0.090 0.000 0.336 145 Y C -0.057 175.748 175.900 -0.158 0.000 0.960 145 Y CA -1.236 56.688 58.100 -0.293 0.000 1.164 145 Y CB 1.092 39.491 38.460 -0.101 0.000 1.155 145 Y HN 0.308 nan 8.280 nan 0.000 0.478 146 W N 4.181 125.288 121.300 -0.320 0.000 2.231 146 W HA 0.433 5.070 4.660 -0.039 0.000 0.341 146 W C -0.714 175.955 176.519 0.250 0.000 1.298 146 W CA -0.029 57.396 57.345 0.134 0.000 1.266 146 W CB 0.533 30.090 29.460 0.161 0.000 1.172 146 W HN 0.522 nan 8.180 nan 0.000 0.568 147 A N 7.433 130.132 122.820 -0.201 0.000 2.398 147 A HA 0.271 4.539 4.320 -0.086 0.000 0.301 147 A C 0.290 177.234 177.584 -1.067 0.000 1.041 147 A CA -0.751 50.994 52.037 -0.486 0.000 0.711 147 A CB 1.543 20.453 19.000 -0.150 0.000 1.240 147 A HN 0.935 nan 8.150 nan 0.000 0.420 148 L N 0.933 121.450 121.223 -1.178 0.000 2.051 148 L HA -0.212 4.076 4.340 -0.086 0.000 0.214 148 L C 1.907 178.543 176.870 -0.390 0.000 1.076 148 L CA 2.449 56.843 54.840 -0.742 0.000 0.758 148 L CB -0.219 41.711 42.059 -0.215 0.000 0.890 148 L HN 0.984 nan 8.230 nan 0.000 0.433 149 E N -0.468 119.555 120.200 -0.294 0.000 2.268 149 E HA -0.167 4.131 4.350 -0.086 0.000 0.195 149 E C 1.697 178.155 176.600 -0.237 0.000 0.995 149 E CA 0.655 56.939 56.400 -0.192 0.000 0.836 149 E CB -0.048 29.575 29.700 -0.128 0.000 0.763 149 E HN 0.316 nan 8.360 nan 0.000 0.491 150 L N 0.015 121.021 121.223 -0.362 0.000 2.567 150 L HA 0.113 4.401 4.340 -0.086 0.000 0.225 150 L C 1.722 178.042 176.870 -0.916 0.000 1.119 150 L CA 0.739 55.283 54.840 -0.493 0.000 0.871 150 L CB -0.083 41.759 42.059 -0.362 0.000 1.036 150 L HN -0.063 nan 8.230 nan 0.000 0.459 151 K N 0.350 120.344 120.400 -0.676 0.000 2.160 151 K HA -0.167 4.101 4.320 -0.086 0.000 0.206 151 K C -0.606 175.910 176.600 -0.141 0.000 1.047 151 K CA 1.389 57.433 56.287 -0.406 0.000 0.930 151 K CB -0.591 31.948 32.500 0.065 0.000 0.720 151 K HN 0.244 nan 8.250 nan 0.000 0.450 152 P HA -0.175 nan 4.420 nan 0.000 0.219 152 P C 0.526 177.802 177.300 -0.039 0.000 1.146 152 P CA 1.192 64.279 63.100 -0.020 0.000 0.808 152 P CB 0.108 31.782 31.700 -0.043 0.000 0.779 153 K N -1.821 118.475 120.400 -0.174 0.000 2.366 153 K HA -0.035 4.233 4.320 -0.086 0.000 0.198 153 K C 0.242 176.848 176.600 0.010 0.000 1.044 153 K CA 0.375 56.598 56.287 -0.105 0.000 0.973 153 K CB 0.005 32.414 32.500 -0.152 0.000 0.767 153 K HN -0.002 nan 8.250 nan 0.000 0.475 154 Y N 0.394 120.667 120.300 -0.045 0.000 2.316 154 Y HA 0.446 4.951 4.550 -0.074 0.000 0.324 154 Y C 0.344 175.987 175.900 -0.429 0.000 1.267 154 Y CA -2.151 55.784 58.100 -0.274 0.000 1.311 154 Y CB 0.721 38.967 38.460 -0.357 0.000 1.267 154 Y HN -0.061 nan 8.280 nan 0.000 0.516 155 A N 2.308 124.858 122.820 -0.449 0.000 2.305 155 A HA 0.808 5.076 4.320 -0.086 0.000 0.322 155 A C -1.380 175.752 177.584 -0.753 0.000 1.187 155 A CA -0.347 51.450 52.037 -0.399 0.000 0.825 155 A CB -0.007 18.878 19.000 -0.192 0.000 1.164 155 A HN 0.578 nan 8.150 nan 0.000 0.498 156 F N 0.494 120.414 119.950 -0.050 0.000 2.631 156 F HA 0.633 5.093 4.527 -0.111 0.000 0.308 156 F C -0.219 175.541 175.800 -0.068 0.000 1.097 156 F CA -0.823 57.067 58.000 -0.183 0.000 0.952 156 F CB 2.411 41.017 39.000 -0.656 0.000 1.307 156 F HN 0.491 nan 8.300 nan 0.000 0.450 157 V N 2.072 122.077 119.914 0.152 0.000 2.841 157 V HA 0.427 4.495 4.120 -0.086 0.000 0.310 157 V C -1.134 175.075 176.094 0.192 0.000 1.090 157 V CA -0.709 61.687 62.300 0.159 0.000 0.930 157 V CB 2.089 33.955 31.823 0.072 0.000 1.014 157 V HN 0.807 nan 8.190 nan 0.000 0.425 158 N N 3.789 122.608 118.700 0.199 0.000 2.475 158 N HA 0.046 4.735 4.740 -0.086 0.000 0.267 158 N C 0.925 176.445 175.510 0.015 0.000 1.169 158 N CA 0.538 53.683 53.050 0.157 0.000 0.947 158 N CB 0.919 39.518 38.487 0.186 0.000 1.061 158 N HN 0.866 nan 8.380 nan 0.000 0.466 159 Y N 3.040 123.357 120.300 0.028 0.000 2.241 159 Y HA -0.094 4.409 4.550 -0.079 0.000 0.286 159 Y C 1.626 177.590 175.900 0.106 0.000 1.166 159 Y CA 1.408 59.553 58.100 0.075 0.000 1.203 159 Y CB -0.283 38.046 38.460 -0.218 0.000 0.977 159 Y HN 0.484 nan 8.280 nan 0.000 0.529 160 A N 0.077 122.375 122.820 -0.871 0.000 2.275 160 A HA 0.027 4.295 4.320 -0.086 0.000 0.212 160 A C 0.354 177.634 177.584 -0.506 0.000 1.201 160 A CA 0.214 51.844 52.037 -0.679 0.000 0.843 160 A CB -0.542 17.957 19.000 -0.835 0.000 0.873 160 A HN 0.443 nan 8.150 nan 0.000 0.492 161 D N 1.279 121.263 120.400 -0.692 0.000 2.363 161 D HA 0.078 4.666 4.640 -0.086 0.000 0.263 161 D C -1.405 174.613 176.300 -0.470 0.000 1.258 161 D CA -1.659 51.706 54.000 -1.058 0.000 0.907 161 D CB 1.126 41.301 40.800 -1.042 0.000 1.107 161 D HN 0.169 nan 8.370 nan 0.000 0.495 162 P HA -0.073 nan 4.420 nan 0.000 0.241 162 P C 0.937 178.168 177.300 -0.115 0.000 1.191 162 P CA 0.374 63.385 63.100 -0.150 0.000 0.771 162 P CB 0.120 31.773 31.700 -0.078 0.000 0.929 163 S N -0.832 114.789 115.700 -0.132 0.000 2.527 163 S HA 0.031 4.449 4.470 -0.086 0.000 0.222 163 S C 0.957 175.503 174.600 -0.091 0.000 0.985 163 S CA -0.177 57.977 58.200 -0.078 0.000 0.921 163 S CB -1.139 62.039 63.200 -0.037 0.000 0.772 163 S HN 0.049 nan 8.310 nan 0.000 0.529 164 L N 2.604 123.748 121.223 -0.131 0.000 2.410 164 L HA 0.248 4.536 4.340 -0.086 0.000 0.273 164 L C 0.385 177.183 176.870 -0.121 0.000 1.152 164 L CA -0.306 54.456 54.840 -0.129 0.000 0.855 164 L CB 0.208 42.179 42.059 -0.145 0.000 1.129 164 L HN 0.109 nan 8.230 nan 0.000 0.463 165 D N 5.462 125.795 120.400 -0.110 0.000 2.688 165 D HA 0.297 4.885 4.640 -0.086 0.000 0.228 165 D C -0.426 175.786 176.300 -0.146 0.000 1.116 165 D CA -0.063 53.875 54.000 -0.103 0.000 1.023 165 D CB -0.265 40.492 40.800 -0.071 0.000 1.100 165 D HN 0.372 nan 8.370 nan 0.000 0.487 166 I N -1.933 118.516 120.570 -0.201 0.000 3.095 166 I HA 0.652 4.770 4.170 -0.086 0.000 0.310 166 I C -1.083 174.845 176.117 -0.314 0.000 1.196 166 I CA -1.364 59.743 61.300 -0.322 0.000 0.985 166 I CB 2.254 39.954 38.000 -0.500 0.000 1.250 166 I HN -0.261 nan 8.210 nan 0.000 0.446 167 K N 3.254 123.431 120.400 -0.370 0.000 2.578 167 K HA 0.449 4.717 4.320 -0.086 0.000 0.250 167 K C -2.012 174.419 176.600 -0.282 0.000 0.955 167 K CA -0.213 55.931 56.287 -0.238 0.000 0.825 167 K CB 1.011 33.432 32.500 -0.133 0.000 1.151 167 K HN 0.665 nan 8.250 nan 0.000 0.432 168 W N 2.398 123.663 121.300 -0.058 0.000 2.161 168 W HA 0.159 4.755 4.660 -0.106 0.000 0.344 168 W C 1.618 178.107 176.519 -0.051 0.000 1.262 168 W CA -0.338 56.971 57.345 -0.059 0.000 1.270 168 W CB 0.745 30.183 29.460 -0.036 0.000 1.126 168 W HN 0.702 nan 8.180 nan 0.000 0.598 169 E N 1.039 121.376 120.200 0.229 0.000 2.072 169 E HA -0.181 4.117 4.350 -0.086 0.000 0.190 169 E C 0.138 176.788 176.600 0.083 0.000 0.982 169 E CA 1.357 57.819 56.400 0.104 0.000 0.803 169 E CB -0.069 29.674 29.700 0.072 0.000 0.755 169 E HN 0.264 nan 8.360 nan 0.000 0.453 170 N N 0.475 119.227 118.700 0.087 0.000 2.653 170 N HA 0.016 4.704 4.740 -0.086 0.000 0.261 170 N C 0.027 175.553 175.510 0.027 0.000 1.216 170 N CA -0.179 52.895 53.050 0.041 0.000 0.784 170 N CB 0.689 39.176 38.487 0.001 0.000 1.327 170 N HN 0.147 nan 8.380 nan 0.000 0.539 171 L N 2.378 123.646 121.223 0.075 0.000 2.109 171 L HA 0.057 4.346 4.340 -0.086 0.000 0.207 171 L C 0.927 177.820 176.870 0.039 0.000 1.086 171 L CA 1.966 56.853 54.840 0.077 0.000 0.760 171 L CB -0.056 42.084 42.059 0.136 0.000 0.910 171 L HN 0.444 nan 8.230 nan 0.000 0.437 172 E N 0.098 120.312 120.200 0.024 0.000 2.170 172 E HA -0.098 4.200 4.350 -0.086 0.000 0.191 172 E C 1.140 177.736 176.600 -0.006 0.000 0.981 172 E CA 0.749 57.157 56.400 0.013 0.000 0.830 172 E CB 0.099 29.805 29.700 0.010 0.000 0.775 172 E HN 0.506 nan 8.360 nan 0.000 0.470 173 E N 0.387 120.574 120.200 -0.022 0.000 2.496 173 E HA 0.306 4.604 4.350 -0.086 0.000 0.200 173 E C -0.581 175.970 176.600 -0.080 0.000 1.016 173 E CA -0.364 56.011 56.400 -0.041 0.000 0.962 173 E CB 0.889 30.569 29.700 -0.033 0.000 1.071 173 E HN 0.111 nan 8.360 nan 0.000 0.457 174 A N 1.758 124.512 122.820 -0.110 0.000 2.511 174 A HA 0.065 4.333 4.320 -0.086 0.000 0.242 174 A C 0.142 177.594 177.584 -0.221 0.000 1.069 174 A CA -0.004 51.900 52.037 -0.222 0.000 0.763 174 A CB 0.223 19.014 19.000 -0.348 0.000 1.001 174 A HN 0.120 nan 8.150 nan 0.000 0.498 175 E N 1.509 121.563 120.200 -0.243 0.000 2.081 175 E HA 0.458 4.756 4.350 -0.086 0.000 0.281 175 E C -0.451 175.978 176.600 -0.285 0.000 0.986 175 E CA -0.215 56.060 56.400 -0.209 0.000 0.796 175 E CB 0.775 30.381 29.700 -0.156 0.000 1.085 175 E HN 0.774 nan 8.360 nan 0.000 0.398 176 V N 1.591 121.346 119.914 -0.265 0.000 3.102 176 V HA 0.740 4.808 4.120 -0.086 0.000 0.312 176 V C -0.023 175.954 176.094 -0.196 0.000 1.135 176 V CA -0.705 61.406 62.300 -0.316 0.000 1.022 176 V CB 1.571 33.127 31.823 -0.446 0.000 1.056 176 V HN 0.646 nan 8.190 nan 0.000 0.436 177 S N 0.023 115.614 115.700 -0.182 0.000 2.603 177 S HA 0.305 4.723 4.470 -0.086 0.000 0.268 177 S C 0.805 175.337 174.600 -0.113 0.000 1.317 177 S CA 0.400 58.527 58.200 -0.122 0.000 1.012 177 S CB 1.079 64.218 63.200 -0.102 0.000 0.926 177 S HN 0.953 nan 8.310 nan 0.000 0.539 178 E N 1.143 121.289 120.200 -0.089 0.000 2.118 178 E HA -0.189 4.109 4.350 -0.086 0.000 0.195 178 E C 2.232 178.747 176.600 -0.141 0.000 0.992 178 E CA 1.268 57.616 56.400 -0.087 0.000 0.804 178 E CB -0.466 29.197 29.700 -0.062 0.000 0.741 178 E HN 0.843 nan 8.360 nan 0.000 0.458 179 A N 1.474 124.190 122.820 -0.174 0.000 1.883 179 A HA -0.221 4.047 4.320 -0.086 0.000 0.217 179 A C 1.774 178.968 177.584 -0.650 0.000 1.186 179 A CA 1.937 53.774 52.037 -0.333 0.000 0.624 179 A CB -0.455 18.413 19.000 -0.219 0.000 0.822 179 A HN 0.183 nan 8.150 nan 0.000 0.444 180 D N -0.362 119.822 120.400 -0.361 0.000 2.219 180 D HA -0.081 4.507 4.640 -0.086 0.000 0.205 180 D C 1.825 178.113 176.300 -0.020 0.000 0.970 180 D CA 1.061 54.937 54.000 -0.207 0.000 0.851 180 D CB -0.359 40.400 40.800 -0.068 0.000 0.943 180 D HN 0.656 nan 8.370 nan 0.000 0.488 181 E N 0.176 120.358 120.200 -0.030 0.000 2.204 181 E HA -0.058 4.240 4.350 -0.086 0.000 0.195 181 E C 1.026 177.619 176.600 -0.011 0.000 0.990 181 E CA 0.570 57.004 56.400 0.056 0.000 0.821 181 E CB 0.104 29.812 29.700 0.013 0.000 0.750 181 E HN 0.252 nan 8.360 nan 0.000 0.477 182 N N -0.080 118.547 118.700 -0.123 0.000 2.177 182 N HA 0.010 4.698 4.740 -0.086 0.000 0.218 182 N C -0.330 175.173 175.510 -0.011 0.000 1.182 182 N CA -0.001 53.006 53.050 -0.073 0.000 0.882 182 N CB 0.548 38.985 38.487 -0.084 0.000 1.052 182 N HN 0.126 nan 8.380 nan 0.000 0.519 183 H N 1.962 121.079 119.070 0.079 0.000 2.852 183 H HA 0.123 4.623 4.556 -0.093 0.000 0.362 183 H C -1.805 173.631 175.328 0.179 0.000 1.122 183 H CA -0.976 55.146 56.048 0.123 0.000 1.419 183 H CB -0.041 29.815 29.762 0.158 0.000 1.401 183 H HN 0.115 nan 8.280 nan 0.000 0.609 184 P HA -0.002 nan 4.420 nan 0.000 0.272 184 P C -0.072 177.469 177.300 0.400 0.000 1.223 184 P CA -0.107 63.162 63.100 0.283 0.000 0.784 184 P CB 0.450 32.282 31.700 0.220 0.000 0.923 185 F N 1.095 121.091 119.950 0.076 0.000 2.485 185 F HA 0.020 4.495 4.527 -0.087 0.000 0.327 185 F C 2.048 177.897 175.800 0.082 0.000 1.203 185 F CA -0.496 57.540 58.000 0.059 0.000 1.295 185 F CB -0.698 38.322 39.000 0.034 0.000 1.191 185 F HN 0.176 nan 8.300 nan 0.000 0.588 186 L N 2.416 123.761 121.223 0.203 0.000 2.081 186 L HA -0.231 4.057 4.340 -0.086 0.000 0.212 186 L C 2.405 179.423 176.870 0.246 0.000 1.080 186 L CA 1.958 56.905 54.840 0.177 0.000 0.754 186 L CB -0.849 41.253 42.059 0.072 0.000 0.893 186 L HN 0.719 nan 8.230 nan 0.000 0.433 187 K N -1.945 118.588 120.400 0.221 0.000 2.360 187 K HA -0.140 4.128 4.320 -0.086 0.000 0.201 187 K C 0.763 177.448 176.600 0.143 0.000 1.046 187 K CA 1.646 58.039 56.287 0.176 0.000 0.945 187 K CB -0.322 32.266 32.500 0.147 0.000 0.750 187 K HN 0.335 nan 8.250 nan 0.000 0.464 188 D N 1.106 121.603 120.400 0.161 0.000 2.363 188 D HA 0.076 4.664 4.640 -0.086 0.000 0.214 188 D C -0.490 175.888 176.300 0.129 0.000 1.093 188 D CA 0.041 54.114 54.000 0.121 0.000 0.837 188 D CB 0.780 41.645 40.800 0.109 0.000 0.948 188 D HN -0.026 nan 8.370 nan 0.000 0.507 189 V N 1.640 121.656 119.914 0.170 0.000 2.406 189 V HA 0.089 4.158 4.120 -0.086 0.000 0.272 189 V C 0.563 176.730 176.094 0.121 0.000 1.043 189 V CA -0.778 61.627 62.300 0.176 0.000 0.915 189 V CB 1.800 33.774 31.823 0.252 0.000 0.988 189 V HN -0.141 nan 8.190 nan 0.000 0.466 190 K N 6.639 127.078 120.400 0.064 0.000 2.349 190 K HA 0.268 4.537 4.320 -0.086 0.000 0.288 190 K C -2.365 174.224 176.600 -0.018 0.000 1.058 190 K CA -1.467 54.815 56.287 -0.009 0.000 0.953 190 K CB 0.727 33.224 32.500 -0.004 0.000 0.997 190 K HN 0.395 nan 8.250 nan 0.000 0.477 191 P HA -0.058 nan 4.420 nan 0.000 0.265 191 P C -0.829 176.455 177.300 -0.027 0.000 1.193 191 P CA 0.164 63.167 63.100 -0.161 0.000 0.765 191 P CB 0.415 31.791 31.700 -0.539 0.000 0.823 192 L N 4.288 125.545 121.223 0.057 0.000 2.315 192 L HA 0.236 4.524 4.340 -0.086 0.000 0.283 192 L C 1.253 178.134 176.870 0.018 0.000 1.089 192 L CA -0.112 54.745 54.840 0.030 0.000 0.833 192 L CB 0.099 42.177 42.059 0.030 0.000 1.170 192 L HN 0.300 nan 8.230 nan 0.000 0.442 193 R N 2.648 123.149 120.500 0.002 0.000 2.543 193 R HA 0.227 4.516 4.340 -0.086 0.000 0.268 193 R C 0.931 177.235 176.300 0.007 0.000 1.067 193 R CA -0.931 55.169 56.100 0.000 0.000 1.142 193 R CB 0.923 31.219 30.300 -0.007 0.000 1.110 193 R HN 0.423 nan 8.270 nan 0.000 0.549 194 K N 1.813 122.218 120.400 0.008 0.000 2.074 194 K HA -0.214 4.055 4.320 -0.086 0.000 0.209 194 K C 1.578 178.185 176.600 0.011 0.000 1.048 194 K CA 1.777 58.071 56.287 0.011 0.000 0.926 194 K CB -0.039 32.468 32.500 0.011 0.000 0.713 194 K HN 0.697 nan 8.250 nan 0.000 0.444 195 E N 0.765 120.970 120.200 0.009 0.000 2.427 195 E HA -0.131 4.167 4.350 -0.086 0.000 0.196 195 E C 0.309 176.917 176.600 0.013 0.000 1.028 195 E CA 0.816 57.222 56.400 0.011 0.000 0.864 195 E CB -0.051 29.654 29.700 0.009 0.000 0.813 195 E HN 0.205 nan 8.360 nan 0.000 0.514 196 D N 0.800 121.206 120.400 0.010 0.000 2.340 196 D HA 0.235 4.823 4.640 -0.086 0.000 0.220 196 D C 0.626 176.931 176.300 0.007 0.000 1.039 196 D CA 0.279 54.284 54.000 0.010 0.000 0.866 196 D CB 0.540 41.343 40.800 0.004 0.000 0.913 196 D HN 0.207 nan 8.370 nan 0.000 0.523 197 L N 0.000 121.228 121.223 0.009 0.000 2.949 197 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 197 L CA 0.000 54.844 54.840 0.007 0.000 0.813 197 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502