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 3l7f_1_D DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASKSIS KYLAWYQQKP GQAPRLLIYS DATA SEQUENCE GSTLQSGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ HNEYPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.060 0.000 1.382 1 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 2 I N 1.944 122.469 120.570 -0.074 0.000 2.379 2 I HA 0.188 4.358 4.170 0.000 0.000 0.290 2 I C -0.237 175.856 176.117 -0.040 0.000 1.063 2 I CA -0.812 60.459 61.300 -0.050 0.000 1.351 2 I CB 0.995 38.961 38.000 -0.057 0.000 1.410 2 I HN 0.280 nan 8.210 nan 0.000 0.505 3 V N 8.061 127.965 119.914 -0.017 0.000 2.498 3 V HA 0.313 4.433 4.120 0.000 0.000 0.279 3 V C 0.177 176.276 176.094 0.007 0.000 1.048 3 V CA -0.425 61.875 62.300 -0.000 0.000 0.967 3 V CB 1.374 33.203 31.823 0.010 0.000 0.988 3 V HN 0.466 nan 8.190 nan 0.000 0.473 4 L N 4.831 126.063 121.223 0.015 0.000 2.319 4 L HA 0.538 4.878 4.340 0.000 0.000 0.281 4 L C 0.141 177.041 176.870 0.050 0.000 1.005 4 L CA -0.310 54.540 54.840 0.017 0.000 0.828 4 L CB 2.046 44.090 42.059 -0.024 0.000 1.227 4 L HN 0.754 nan 8.230 nan 0.000 0.415 5 T N 0.669 115.260 114.554 0.062 0.000 2.758 5 T HA 0.483 4.833 4.350 0.000 0.000 0.285 5 T C -0.377 174.384 174.700 0.102 0.000 0.981 5 T CA -0.616 61.531 62.100 0.079 0.000 0.965 5 T CB 1.207 70.116 68.868 0.068 0.000 0.927 5 T HN 0.574 nan 8.240 nan 0.000 0.448 6 Q N 2.232 122.104 119.800 0.120 0.000 2.222 6 Q HA 0.664 5.004 4.340 0.000 0.000 0.252 6 Q C -0.522 175.558 176.000 0.132 0.000 0.926 6 Q CA -0.915 54.982 55.803 0.156 0.000 0.899 6 Q CB 1.912 30.763 28.738 0.188 0.000 1.250 6 Q HN 0.958 nan 8.270 nan 0.000 0.441 7 S N 0.622 116.406 115.700 0.140 0.000 2.535 7 S HA 0.618 5.088 4.470 0.000 0.000 0.272 7 S C -2.903 171.753 174.600 0.094 0.000 1.149 7 S CA -1.339 56.922 58.200 0.102 0.000 0.888 7 S CB 1.958 65.210 63.200 0.086 0.000 1.110 7 S HN 0.346 nan 8.310 nan 0.000 0.463 8 P HA 0.399 nan 4.420 nan 0.000 0.276 8 P C 0.820 178.161 177.300 0.069 0.000 1.261 8 P CA -0.431 62.705 63.100 0.061 0.000 0.800 8 P CB 0.879 32.607 31.700 0.047 0.000 1.066 9 A N 1.159 124.018 122.820 0.064 0.000 1.898 9 A HA 0.008 4.328 4.320 0.000 0.000 0.216 9 A C 1.180 178.801 177.584 0.063 0.000 1.181 9 A CA 1.637 53.712 52.037 0.064 0.000 0.620 9 A CB -0.948 18.087 19.000 0.059 0.000 0.819 9 A HN 0.597 nan 8.150 nan 0.000 0.442 10 T N -0.803 113.788 114.554 0.063 0.000 2.893 10 T HA 0.588 4.938 4.350 0.000 0.000 0.293 10 T C -1.651 173.091 174.700 0.069 0.000 1.027 10 T CA -0.278 61.865 62.100 0.072 0.000 0.988 10 T CB 1.409 70.319 68.868 0.070 0.000 1.043 10 T HN 0.251 nan 8.240 nan 0.000 0.461 11 L N 2.409 123.682 121.223 0.083 0.000 2.472 11 L HA 0.783 5.124 4.340 0.000 0.000 0.260 11 L C -1.141 175.788 176.870 0.099 0.000 0.963 11 L CA -0.228 54.655 54.840 0.072 0.000 0.829 11 L CB 2.430 44.516 42.059 0.046 0.000 1.348 11 L HN 0.580 nan 8.230 nan 0.000 0.408 12 S N 4.718 120.471 115.700 0.088 0.000 2.733 12 S HA 0.887 5.357 4.470 0.000 0.000 0.294 12 S C -1.476 173.172 174.600 0.081 0.000 1.149 12 S CA -0.423 57.845 58.200 0.113 0.000 1.034 12 S CB 0.439 63.718 63.200 0.132 0.000 1.015 12 S HN 0.577 nan 8.310 nan 0.000 0.486 13 L N 2.831 124.098 121.223 0.072 0.000 2.424 13 L HA 0.567 4.907 4.340 0.000 0.000 0.258 13 L C -0.197 176.683 176.870 0.016 0.000 0.995 13 L CA -0.911 53.948 54.840 0.033 0.000 0.821 13 L CB 2.607 44.669 42.059 0.005 0.000 1.383 13 L HN 0.511 nan 8.230 nan 0.000 0.410 14 S N 1.207 116.905 115.700 -0.003 0.000 2.601 14 S HA 0.416 4.887 4.470 0.000 0.000 0.271 14 S C -2.463 172.118 174.600 -0.033 0.000 1.305 14 S CA -1.153 57.032 58.200 -0.024 0.000 1.022 14 S CB 0.780 63.966 63.200 -0.023 0.000 0.940 14 S HN 0.333 nan 8.310 nan 0.000 0.525 15 P HA 0.157 nan 4.420 nan 0.000 0.266 15 P C 1.103 178.378 177.300 -0.043 0.000 1.193 15 P CA 1.031 64.106 63.100 -0.042 0.000 0.770 15 P CB 0.064 31.737 31.700 -0.045 0.000 0.836 16 G N 0.073 108.843 108.800 -0.049 0.000 2.267 16 G HA2 -0.226 3.735 3.960 0.000 0.000 0.257 16 G HA3 -0.226 3.735 3.960 0.000 0.000 0.257 16 G C 0.435 175.300 174.900 -0.058 0.000 0.998 16 G CA 0.023 45.092 45.100 -0.051 0.000 0.620 16 G HN 0.529 nan 8.290 nan 0.000 0.529 17 E N 0.012 120.179 120.200 -0.057 0.000 2.602 17 E HA 0.527 4.877 4.350 0.000 0.000 0.255 17 E C 0.595 177.143 176.600 -0.086 0.000 1.268 17 E CA -0.617 55.747 56.400 -0.061 0.000 1.007 17 E CB 0.653 30.326 29.700 -0.045 0.000 1.208 17 E HN 0.473 nan 8.360 nan 0.000 0.584 18 R N -0.103 120.343 120.500 -0.090 0.000 2.437 18 R HA 0.555 4.895 4.340 0.000 0.000 0.310 18 R C -1.155 175.071 176.300 -0.123 0.000 0.955 18 R CA -0.462 55.565 56.100 -0.122 0.000 0.851 18 R CB 1.246 31.477 30.300 -0.114 0.000 1.161 18 R HN 0.450 nan 8.270 nan 0.000 0.446 19 A N 2.922 125.642 122.820 -0.166 0.000 2.309 19 A HA 0.463 4.784 4.320 0.000 0.000 0.298 19 A C -0.686 176.784 177.584 -0.191 0.000 1.165 19 A CA -0.349 51.588 52.037 -0.167 0.000 0.821 19 A CB 1.259 20.134 19.000 -0.209 0.000 1.102 19 A HN 0.718 nan 8.150 nan 0.000 0.500 20 T N 3.827 118.293 114.554 -0.145 0.000 2.864 20 T HA 0.512 4.862 4.350 0.000 0.000 0.310 20 T C -0.614 174.017 174.700 -0.115 0.000 1.040 20 T CA -0.132 61.887 62.100 -0.135 0.000 0.977 20 T CB 0.129 68.947 68.868 -0.083 0.000 0.976 20 T HN 0.461 nan 8.240 nan 0.000 0.459 21 L N 2.446 123.567 121.223 -0.170 0.000 2.325 21 L HA 0.590 4.930 4.340 0.000 0.000 0.281 21 L C 0.287 177.178 176.870 0.034 0.000 1.004 21 L CA -0.843 53.941 54.840 -0.093 0.000 0.823 21 L CB 1.657 43.603 42.059 -0.188 0.000 1.236 21 L HN 0.492 nan 8.230 nan 0.000 0.415 22 S N 1.422 117.219 115.700 0.160 0.000 2.646 22 S HA 0.530 5.001 4.470 0.000 0.000 0.276 22 S C -0.572 174.272 174.600 0.406 0.000 1.222 22 S CA -0.478 57.882 58.200 0.266 0.000 1.014 22 S CB 1.834 65.132 63.200 0.163 0.000 0.991 22 S HN 0.755 nan 8.310 nan 0.000 0.533 23 c N 3.587 122.438 118.600 0.418 0.000 2.516 23 c HA 0.625 5.195 4.570 0.000 0.000 0.338 23 c C -0.615 173.622 174.090 0.245 0.000 1.132 23 c CA -0.675 55.815 56.329 0.268 0.000 1.310 23 c CB 0.399 42.946 42.510 0.062 0.000 1.898 23 c HN 0.993 nan 8.230 nan 0.000 0.452 24 R N 3.943 124.542 120.500 0.165 0.000 2.460 24 R HA 0.764 5.104 4.340 0.000 0.000 0.303 24 R C -0.360 176.008 176.300 0.112 0.000 0.968 24 R CA -0.111 56.080 56.100 0.151 0.000 0.889 24 R CB 1.725 32.089 30.300 0.107 0.000 1.123 24 R HN 0.929 nan 8.270 nan 0.000 0.455 25 A N 1.673 124.571 122.820 0.130 0.000 2.324 25 A HA 0.258 4.579 4.320 0.000 0.000 0.330 25 A C 0.869 178.491 177.584 0.063 0.000 1.165 25 A CA -0.547 51.539 52.037 0.081 0.000 0.813 25 A CB 1.318 20.379 19.000 0.101 0.000 1.197 25 A HN 0.919 nan 8.150 nan 0.000 0.484 26 S N 1.065 116.787 115.700 0.037 0.000 2.469 26 S HA 0.026 4.496 4.470 0.000 0.000 0.238 26 S C 0.588 175.205 174.600 0.029 0.000 0.998 26 S CA 1.203 59.421 58.200 0.029 0.000 0.957 26 S CB -0.249 62.961 63.200 0.016 0.000 0.764 26 S HN 0.650 nan 8.310 nan 0.000 0.514 27 K N 0.447 120.868 120.400 0.035 0.000 2.551 27 K HA 0.413 4.733 4.320 0.000 0.000 0.269 27 K C -0.892 175.741 176.600 0.055 0.000 0.949 27 K CA -0.380 55.928 56.287 0.035 0.000 0.849 27 K CB 2.091 34.604 32.500 0.022 0.000 1.411 27 K HN 0.040 nan 8.250 nan 0.000 0.432 28 S N 1.740 117.473 115.700 0.055 0.000 2.573 28 S HA 0.010 4.481 4.470 0.000 0.000 0.297 28 S C 0.717 175.375 174.600 0.097 0.000 1.280 28 S CA -0.048 58.197 58.200 0.076 0.000 1.061 28 S CB -0.109 63.125 63.200 0.056 0.000 0.812 28 S HN 0.519 nan 8.310 nan 0.000 0.500 29 I N 2.416 123.076 120.570 0.151 0.000 3.707 29 I HA 0.365 4.535 4.170 0.000 0.000 0.330 29 I C 0.733 176.984 176.117 0.223 0.000 1.572 29 I CA -0.462 60.927 61.300 0.149 0.000 1.104 29 I CB -0.378 37.667 38.000 0.076 0.000 1.240 29 I HN 0.708 nan 8.210 nan 0.000 0.475 30 S N 3.540 119.351 115.700 0.185 0.000 4.050 30 S HA -0.366 4.104 4.470 0.000 0.000 0.602 30 S C 1.335 176.001 174.600 0.111 0.000 2.030 30 S CA 2.713 60.989 58.200 0.127 0.000 4.208 30 S CB -0.756 62.542 63.200 0.164 0.000 0.290 30 S HN 0.893 nan 8.310 nan 0.000 0.615 31 K N 0.328 120.627 120.400 -0.169 0.000 2.374 31 K HA 0.191 4.511 4.320 0.000 0.000 0.196 31 K C 0.014 176.455 176.600 -0.266 0.000 1.023 31 K CA 0.298 56.489 56.287 -0.160 0.000 1.103 31 K CB -0.103 32.212 32.500 -0.309 0.000 0.848 31 K HN 0.577 nan 8.250 nan 0.000 0.528 32 Y N 2.034 122.297 120.300 -0.061 0.000 2.667 32 Y HA 0.278 4.829 4.550 0.000 0.000 0.340 32 Y C -0.482 174.920 175.900 -0.829 0.000 1.303 32 Y CA -0.994 56.811 58.100 -0.491 0.000 1.769 32 Y CB 0.234 38.427 38.460 -0.445 0.000 1.804 32 Y HN 0.074 nan 8.280 nan 0.000 0.451 33 L N 1.777 122.667 121.223 -0.555 0.000 2.386 33 L HA 0.929 5.269 4.340 0.000 0.000 0.271 33 L C -0.724 176.004 176.870 -0.236 0.000 0.993 33 L CA -0.666 53.802 54.840 -0.621 0.000 0.819 33 L CB 1.530 42.863 42.059 -1.210 0.000 1.294 33 L HN 0.325 nan 8.230 nan 0.000 0.414 34 A N 3.423 126.139 122.820 -0.173 0.000 2.340 34 A HA 0.764 5.084 4.320 0.000 0.000 0.331 34 A C -1.836 175.553 177.584 -0.325 0.000 1.140 34 A CA -0.444 51.541 52.037 -0.088 0.000 0.801 34 A CB 0.587 19.575 19.000 -0.020 0.000 1.234 34 A HN 0.726 nan 8.150 nan 0.000 0.469 35 W N 0.054 121.278 121.300 -0.127 0.000 2.570 35 W HA 0.653 5.313 4.660 0.000 0.000 0.337 35 W C -1.033 175.352 176.519 -0.223 0.000 1.067 35 W CA 0.104 57.427 57.345 -0.036 0.000 1.229 35 W CB 1.231 30.729 29.460 0.063 0.000 1.355 35 W HN 0.585 nan 8.180 nan 0.000 0.555 36 Y N 0.937 121.515 120.300 0.463 0.000 2.446 36 Y HA 0.310 4.860 4.550 0.000 0.000 0.345 36 Y C 0.006 176.068 175.900 0.269 0.000 0.984 36 Y CA -1.370 56.920 58.100 0.317 0.000 1.058 36 Y CB 1.956 40.594 38.460 0.295 0.000 1.220 36 Y HN 0.314 nan 8.280 nan 0.000 0.455 37 Q N 3.252 123.183 119.800 0.219 0.000 2.271 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.258 37 Q C -1.357 174.581 176.000 -0.105 0.000 0.936 37 Q CA -0.763 54.947 55.803 -0.155 0.000 0.909 37 Q CB 1.529 30.145 28.738 -0.203 0.000 1.253 37 Q HN 0.794 nan 8.270 nan 0.000 0.440 38 Q N 3.711 123.376 119.800 -0.225 0.000 2.309 38 Q HA 0.326 4.666 4.340 0.000 0.000 0.270 38 Q C -1.499 174.368 176.000 -0.221 0.000 1.023 38 Q CA -0.585 55.149 55.803 -0.114 0.000 0.758 38 Q CB 1.435 30.203 28.738 0.049 0.000 1.247 38 Q HN 0.532 nan 8.270 nan 0.000 0.455 39 K N 4.676 124.984 120.400 -0.153 0.000 2.205 39 K HA 0.342 4.662 4.320 0.000 0.000 0.279 39 K C -2.312 174.263 176.600 -0.043 0.000 1.027 39 K CA -1.733 54.478 56.287 -0.126 0.000 0.932 39 K CB 0.824 33.306 32.500 -0.030 0.000 1.032 39 K HN 0.436 nan 8.250 nan 0.000 0.466 40 P HA -0.113 nan 4.420 nan 0.000 0.261 40 P C 0.507 177.836 177.300 0.049 0.000 1.173 40 P CA 0.769 63.899 63.100 0.050 0.000 0.760 40 P CB 0.502 32.289 31.700 0.145 0.000 0.783 41 G N 1.912 110.730 108.800 0.030 0.000 2.186 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.266 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.266 41 G C 0.089 174.994 174.900 0.008 0.000 0.982 41 G CA 0.231 45.342 45.100 0.019 0.000 0.670 41 G HN 0.645 nan 8.290 nan 0.000 0.533 42 Q N -0.677 119.125 119.800 0.003 0.000 2.306 42 Q HA 0.741 5.082 4.340 0.000 0.000 0.269 42 Q C 0.293 176.281 176.000 -0.019 0.000 1.053 42 Q CA -0.412 55.388 55.803 -0.005 0.000 0.879 42 Q CB 1.832 30.570 28.738 0.001 0.000 1.344 42 Q HN 0.608 nan 8.270 nan 0.000 0.464 43 A N 1.515 124.322 122.820 -0.021 0.000 2.322 43 A HA 0.517 4.837 4.320 0.000 0.000 0.269 43 A C -2.255 175.318 177.584 -0.018 0.000 1.094 43 A CA -1.161 50.856 52.037 -0.035 0.000 0.807 43 A CB -0.361 18.620 19.000 -0.032 0.000 1.047 43 A HN 0.371 nan 8.150 nan 0.000 0.487 44 P HA 0.252 nan 4.420 nan 0.000 0.268 44 P C -0.500 176.876 177.300 0.127 0.000 1.205 44 P CA -0.022 63.103 63.100 0.043 0.000 0.771 44 P CB 0.411 32.076 31.700 -0.058 0.000 0.858 45 R N 2.911 123.507 120.500 0.161 0.000 2.295 45 R HA 0.409 4.749 4.340 0.000 0.000 0.324 45 R C -0.736 175.679 176.300 0.192 0.000 0.968 45 R CA -0.998 55.181 56.100 0.132 0.000 0.837 45 R CB 0.348 30.663 30.300 0.025 0.000 1.133 45 R HN 0.340 nan 8.270 nan 0.000 0.450 46 L N 6.151 127.476 121.223 0.170 0.000 2.477 46 L HA 0.121 4.462 4.340 0.000 0.000 0.272 46 L C -0.166 176.671 176.870 -0.056 0.000 1.157 46 L CA 0.618 55.455 54.840 -0.005 0.000 0.889 46 L CB 0.617 42.690 42.059 0.024 0.000 1.158 46 L HN 0.873 nan 8.230 nan 0.000 0.473 47 L N 5.400 126.566 121.223 -0.095 0.000 2.362 47 L HA 0.362 4.703 4.340 0.000 0.000 0.204 47 L C 0.240 177.091 176.870 -0.031 0.000 1.060 47 L CA 0.182 54.961 54.840 -0.102 0.000 0.827 47 L CB 0.088 42.075 42.059 -0.120 0.000 1.027 47 L HN 0.484 nan 8.230 nan 0.000 0.474 48 I N -0.672 119.912 120.570 0.025 0.000 2.680 48 I HA 0.228 4.398 4.170 0.000 0.000 0.291 48 I C -1.396 174.774 176.117 0.088 0.000 1.244 48 I CA -0.757 60.566 61.300 0.039 0.000 1.042 48 I CB 2.470 40.570 38.000 0.167 0.000 1.277 48 I HN -0.051 nan 8.210 nan 0.000 0.423 49 Y N 1.909 122.244 120.300 0.057 0.000 2.598 49 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 49 Y C 0.661 176.679 175.900 0.196 0.000 1.038 49 Y CA -1.628 56.532 58.100 0.100 0.000 1.100 49 Y CB 1.350 39.784 38.460 -0.044 0.000 1.281 49 Y HN 0.502 nan 8.280 nan 0.000 0.488 50 S N 1.058 117.114 115.700 0.594 0.000 3.631 50 S HA -0.103 4.367 4.470 0.000 0.000 0.366 50 S C 1.252 175.917 174.600 0.109 0.000 0.993 50 S CA 1.360 59.768 58.200 0.347 0.000 1.167 50 S CB -1.738 61.694 63.200 0.386 0.000 0.909 50 S HN 2.173 nan 8.310 nan 0.000 0.478 51 G N 0.138 109.015 108.800 0.129 0.000 2.779 51 G HA2 -0.413 3.547 3.960 0.000 0.000 0.230 51 G HA3 -0.413 3.547 3.960 0.000 0.000 0.230 51 G C 0.736 175.766 174.900 0.217 0.000 1.243 51 G CA 1.196 46.442 45.100 0.243 0.000 0.769 51 G HN 2.075 nan 8.290 nan 0.000 0.516 52 S N -1.390 114.359 115.700 0.082 0.000 2.904 52 S HA 0.398 4.868 4.470 0.000 0.000 0.260 52 S C 0.192 174.744 174.600 -0.080 0.000 1.000 52 S CA 1.090 59.308 58.200 0.029 0.000 1.274 52 S CB 0.526 63.743 63.200 0.028 0.000 1.196 52 S HN 0.749 nan 8.310 nan 0.000 0.678 53 T N 3.464 117.886 114.554 -0.220 0.000 2.737 53 T HA 0.360 4.710 4.350 0.000 0.000 0.296 53 T C -0.152 174.278 174.700 -0.449 0.000 0.922 53 T CA -0.221 61.636 62.100 -0.405 0.000 1.079 53 T CB 0.594 69.052 68.868 -0.683 0.000 0.892 53 T HN 0.388 nan 8.240 nan 0.000 0.514 54 L N 3.979 125.068 121.223 -0.225 0.000 2.418 54 L HA 0.181 4.521 4.340 0.000 0.000 0.274 54 L C 0.775 177.577 176.870 -0.114 0.000 1.135 54 L CA -0.485 54.280 54.840 -0.124 0.000 0.870 54 L CB 0.883 42.918 42.059 -0.040 0.000 1.154 54 L HN 0.660 nan 8.230 nan 0.000 0.462 55 Q N 3.277 123.046 119.800 -0.051 0.000 2.395 55 Q HA 0.031 4.372 4.340 0.000 0.000 0.271 55 Q C -0.170 175.861 176.000 0.051 0.000 1.026 55 Q CA 0.217 56.068 55.803 0.080 0.000 0.900 55 Q CB 0.929 29.729 28.738 0.103 0.000 1.266 55 Q HN 0.628 nan 8.270 nan 0.000 0.430 56 S N 2.510 118.256 115.700 0.076 0.000 2.563 56 S HA 0.314 4.784 4.470 0.000 0.000 0.294 56 S C 0.910 175.529 174.600 0.032 0.000 1.279 56 S CA 0.805 59.034 58.200 0.049 0.000 1.069 56 S CB -0.147 63.084 63.200 0.052 0.000 0.828 56 S HN 1.109 nan 8.310 nan 0.000 0.497 57 G N 2.308 111.123 108.800 0.026 0.000 2.159 57 G HA2 -0.197 3.763 3.960 0.000 0.000 0.256 57 G HA3 -0.197 3.763 3.960 0.000 0.000 0.256 57 G C -0.017 174.892 174.900 0.014 0.000 0.977 57 G CA -0.265 44.847 45.100 0.021 0.000 0.652 57 G HN 0.576 nan 8.290 nan 0.000 0.531 58 I N 2.299 122.876 120.570 0.011 0.000 2.339 58 I HA 0.342 4.512 4.170 0.000 0.000 0.290 58 I C -1.618 174.545 176.117 0.076 0.000 0.994 58 I CA -2.848 58.450 61.300 -0.003 0.000 1.191 58 I CB 0.994 38.950 38.000 -0.073 0.000 1.343 58 I HN -0.084 nan 8.210 nan 0.000 0.458 59 P HA 0.091 nan 4.420 nan 0.000 0.269 59 P C 0.515 177.924 177.300 0.183 0.000 1.215 59 P CA -0.274 62.924 63.100 0.163 0.000 0.780 59 P CB 0.906 32.717 31.700 0.185 0.000 0.898 60 A N 3.182 126.059 122.820 0.095 0.000 2.178 60 A HA -0.181 4.139 4.320 0.000 0.000 0.218 60 A C 1.929 179.531 177.584 0.031 0.000 1.157 60 A CA 0.855 52.928 52.037 0.060 0.000 0.689 60 A CB -0.828 18.186 19.000 0.024 0.000 0.787 60 A HN 0.638 nan 8.150 nan 0.000 0.465 61 R N -1.588 118.915 120.500 0.006 0.000 2.285 61 R HA 0.005 4.345 4.340 0.000 0.000 0.213 61 R C -0.579 175.557 176.300 -0.272 0.000 1.068 61 R CA 0.385 56.401 56.100 -0.140 0.000 1.004 61 R CB -0.472 29.705 30.300 -0.204 0.000 0.873 61 R HN 0.417 nan 8.270 nan 0.000 0.467 62 F N 2.210 122.124 119.950 -0.060 0.000 2.404 62 F HA 0.228 4.755 4.527 0.000 0.000 0.358 62 F C 0.384 176.129 175.800 -0.093 0.000 1.120 62 F CA -0.363 57.584 58.000 -0.088 0.000 1.144 62 F CB 1.391 40.360 39.000 -0.052 0.000 1.133 62 F HN -0.010 nan 8.300 nan 0.000 0.495 63 S N 1.456 117.159 115.700 0.004 0.000 2.546 63 S HA 0.917 5.388 4.470 0.000 0.000 0.274 63 S C -0.488 174.070 174.600 -0.069 0.000 1.121 63 S CA -0.965 57.224 58.200 -0.020 0.000 0.887 63 S CB 1.751 64.928 63.200 -0.038 0.000 1.094 63 S HN 0.794 nan 8.310 nan 0.000 0.474 64 G N 0.310 109.101 108.800 -0.015 0.000 2.511 64 G HA2 0.788 4.748 3.960 0.000 0.000 0.318 64 G HA3 0.788 4.748 3.960 0.000 0.000 0.318 64 G C -0.628 174.320 174.900 0.080 0.000 1.210 64 G CA -0.505 44.617 45.100 0.037 0.000 0.969 64 G HN 1.572 nan 8.290 nan 0.000 0.484 65 S N -1.430 114.352 115.700 0.136 0.000 2.643 65 S HA 0.931 5.401 4.470 0.000 0.000 0.270 65 S C -0.101 174.557 174.600 0.096 0.000 1.166 65 S CA 0.231 58.484 58.200 0.088 0.000 0.815 65 S CB 1.517 64.725 63.200 0.014 0.000 1.139 65 S HN 2.695 nan 8.310 nan 0.000 0.472 66 G N -0.022 108.733 108.800 -0.076 0.000 2.479 66 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 66 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 66 G C -0.510 174.011 174.900 -0.630 0.000 1.295 66 G CA 0.160 45.037 45.100 -0.373 0.000 0.922 66 G HN 2.424 nan 8.290 nan 0.000 0.582 67 S N -1.052 114.098 115.700 -0.918 0.000 2.588 67 S HA 0.938 5.409 4.470 0.000 0.000 0.269 67 S C 1.214 175.478 174.600 -0.559 0.000 1.157 67 S CA 0.728 58.563 58.200 -0.609 0.000 0.824 67 S CB 1.331 64.382 63.200 -0.248 0.000 1.126 67 S HN 3.086 nan 8.310 nan 0.000 0.464 68 G N 1.549 110.256 108.800 -0.155 0.000 3.729 68 G HA2 -0.361 3.600 3.960 0.000 0.000 0.327 68 G HA3 -0.361 3.600 3.960 0.000 0.000 0.327 68 G C 0.928 175.873 174.900 0.075 0.000 1.293 68 G CA 1.208 46.301 45.100 -0.013 0.000 1.011 68 G HN 1.631 nan 8.290 nan 0.000 0.673 69 T N 1.034 115.577 114.554 -0.018 0.000 2.971 69 T HA 0.396 4.746 4.350 0.000 0.000 0.252 69 T C -0.243 174.506 174.700 0.082 0.000 1.022 69 T CA 1.165 63.306 62.100 0.068 0.000 0.980 69 T CB 0.013 68.900 68.868 0.032 0.000 1.044 69 T HN 0.493 nan 8.240 nan 0.000 0.501 70 D N -0.077 120.251 120.400 -0.119 0.000 2.649 70 D HA 0.565 5.205 4.640 0.000 0.000 0.249 70 D C -1.305 174.795 176.300 -0.333 0.000 1.112 70 D CA -0.341 53.617 54.000 -0.069 0.000 0.850 70 D CB 1.637 42.398 40.800 -0.066 0.000 1.399 70 D HN 0.113 nan 8.370 nan 0.000 0.503 71 F N 0.327 120.344 119.950 0.112 0.000 2.588 71 F HA 0.610 5.137 4.527 0.000 0.000 0.314 71 F C -0.037 175.924 175.800 0.269 0.000 1.069 71 F CA -0.716 57.399 58.000 0.191 0.000 0.931 71 F CB 2.575 41.713 39.000 0.231 0.000 1.260 71 F HN 0.027 nan 8.300 nan 0.000 0.465 72 T N 3.123 117.920 114.554 0.404 0.000 2.879 72 T HA 0.478 4.829 4.350 0.000 0.000 0.290 72 T C -1.417 173.280 174.700 -0.004 0.000 0.993 72 T CA -0.473 61.746 62.100 0.198 0.000 0.975 72 T CB 1.623 70.525 68.868 0.055 0.000 0.981 72 T HN 0.428 nan 8.240 nan 0.000 0.439 73 L N 3.107 124.046 121.223 -0.472 0.000 2.289 73 L HA 0.706 5.046 4.340 0.000 0.000 0.285 73 L C -0.206 176.354 176.870 -0.516 0.000 1.049 73 L CA 0.372 54.674 54.840 -0.897 0.000 0.804 73 L CB 1.289 42.130 42.059 -2.031 0.000 1.195 73 L HN 0.596 nan 8.230 nan 0.000 0.428 74 T N 6.377 120.712 114.554 -0.365 0.000 2.829 74 T HA 0.646 4.997 4.350 0.000 0.000 0.280 74 T C -0.467 174.030 174.700 -0.338 0.000 0.999 74 T CA -0.196 61.730 62.100 -0.289 0.000 0.983 74 T CB 0.817 69.570 68.868 -0.192 0.000 0.968 74 T HN 0.465 nan 8.240 nan 0.000 0.446 75 I N 2.468 122.806 120.570 -0.388 0.000 2.439 75 I HA 0.280 4.450 4.170 0.000 0.000 0.283 75 I C 0.900 176.778 176.117 -0.398 0.000 1.023 75 I CA -0.431 60.540 61.300 -0.549 0.000 1.100 75 I CB 1.951 39.584 38.000 -0.612 0.000 1.238 75 I HN 0.562 nan 8.210 nan 0.000 0.445 76 S N 2.316 117.793 115.700 -0.372 0.000 2.421 76 S HA 0.072 4.543 4.470 0.000 0.000 0.224 76 S C 0.865 175.356 174.600 -0.181 0.000 1.035 76 S CA 0.702 58.764 58.200 -0.231 0.000 0.953 76 S CB 0.221 63.314 63.200 -0.177 0.000 0.810 76 S HN 0.618 nan 8.310 nan 0.000 0.497 77 S N 1.810 117.397 115.700 -0.188 0.000 2.158 77 S HA 0.435 4.905 4.470 0.000 0.000 0.160 77 S C -0.486 174.047 174.600 -0.113 0.000 1.693 77 S CA -0.438 57.688 58.200 -0.122 0.000 1.251 77 S CB 0.365 63.511 63.200 -0.090 0.000 1.153 77 S HN 0.257 nan 8.310 nan 0.000 0.439 78 L N 2.720 123.877 121.223 -0.110 0.000 2.540 78 L HA 0.098 4.438 4.340 0.000 0.000 0.276 78 L C 0.811 177.654 176.870 -0.044 0.000 1.212 78 L CA 0.562 55.351 54.840 -0.085 0.000 0.893 78 L CB 0.173 42.192 42.059 -0.066 0.000 1.138 78 L HN 0.474 nan 8.230 nan 0.000 0.491 79 E N 4.578 124.768 120.200 -0.017 0.000 2.243 79 E HA 0.247 4.597 4.350 0.000 0.000 0.260 79 E C -1.733 174.885 176.600 0.030 0.000 0.985 79 E CA -1.800 54.604 56.400 0.006 0.000 0.858 79 E CB 1.170 30.885 29.700 0.025 0.000 1.210 79 E HN 0.313 nan 8.360 nan 0.000 0.411 80 P HA -0.160 nan 4.420 nan 0.000 0.218 80 P C 0.279 177.630 177.300 0.084 0.000 1.148 80 P CA 1.180 64.294 63.100 0.024 0.000 0.822 80 P CB 0.233 31.924 31.700 -0.015 0.000 0.784 81 E N -0.929 119.325 120.200 0.090 0.000 2.515 81 E HA -0.103 4.247 4.350 0.000 0.000 0.201 81 E C 1.088 177.798 176.600 0.182 0.000 1.071 81 E CA 0.660 57.134 56.400 0.123 0.000 0.880 81 E CB -0.800 28.961 29.700 0.102 0.000 0.828 81 E HN 0.289 nan 8.360 nan 0.000 0.540 82 D N -0.589 119.933 120.400 0.203 0.000 2.354 82 D HA -0.034 4.606 4.640 0.000 0.000 0.209 82 D C 0.052 176.538 176.300 0.309 0.000 1.015 82 D CA -0.085 54.082 54.000 0.278 0.000 0.867 82 D CB -0.106 40.811 40.800 0.195 0.000 0.933 82 D HN 0.161 nan 8.370 nan 0.000 0.520 83 F N 1.918 121.943 119.950 0.125 0.000 2.623 83 F HA 0.243 4.770 4.527 0.000 0.000 0.383 83 F C 0.178 176.014 175.800 0.059 0.000 1.077 83 F CA -0.132 57.929 58.000 0.101 0.000 1.268 83 F CB 0.242 39.263 39.000 0.034 0.000 1.053 83 F HN 0.007 nan 8.300 nan 0.000 0.571 84 A N 4.147 126.395 122.820 -0.954 0.000 2.441 84 A HA 0.524 4.844 4.320 0.000 0.000 0.295 84 A C -1.844 175.347 177.584 -0.655 0.000 0.992 84 A CA -0.596 50.869 52.037 -0.954 0.000 0.603 84 A CB 0.012 18.551 19.000 -0.768 0.000 1.385 84 A HN 0.723 nan 8.150 nan 0.000 0.470 85 V N 0.673 120.257 119.914 -0.551 0.000 2.481 85 V HA 0.562 4.682 4.120 0.000 0.000 0.286 85 V C -1.110 174.691 176.094 -0.488 0.000 1.042 85 V CA -0.134 61.931 62.300 -0.391 0.000 0.928 85 V CB 1.032 32.643 31.823 -0.354 0.000 0.986 85 V HN 0.678 nan 8.190 nan 0.000 0.462 86 Y N 3.549 123.708 120.300 -0.234 0.000 2.341 86 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 86 Y C -0.430 175.443 175.900 -0.044 0.000 0.965 86 Y CA -0.630 57.462 58.100 -0.013 0.000 1.108 86 Y CB 1.435 39.967 38.460 0.120 0.000 1.180 86 Y HN 0.518 nan 8.280 nan 0.000 0.458 87 Y N 1.832 122.417 120.300 0.475 0.000 2.446 87 Y HA 0.550 5.100 4.550 0.000 0.000 0.338 87 Y C 0.265 176.384 175.900 0.364 0.000 1.055 87 Y CA -1.145 57.194 58.100 0.398 0.000 1.101 87 Y CB 1.372 40.032 38.460 0.334 0.000 1.221 87 Y HN 0.730 nan 8.280 nan 0.000 0.460 88 c N 1.899 120.587 118.600 0.147 0.000 2.397 88 c HA 0.784 5.354 4.570 0.000 0.000 0.343 88 c C -0.711 173.298 174.090 -0.136 0.000 1.188 88 c CA -0.600 55.457 56.329 -0.452 0.000 1.992 88 c CB 1.336 43.130 42.510 -1.193 0.000 2.358 88 c HN 0.865 nan 8.230 nan 0.000 0.518 89 Q N 1.747 121.383 119.800 -0.273 0.000 2.284 89 Q HA 0.379 4.719 4.340 0.000 0.000 0.269 89 Q C -1.549 174.262 176.000 -0.316 0.000 1.026 89 Q CA -0.020 55.568 55.803 -0.360 0.000 0.831 89 Q CB 2.242 30.678 28.738 -0.504 0.000 1.322 89 Q HN 0.990 nan 8.270 nan 0.000 0.419 90 Q N 2.986 122.611 119.800 -0.292 0.000 2.243 90 Q HA 0.277 4.617 4.340 0.000 0.000 0.252 90 Q C -0.207 175.763 176.000 -0.050 0.000 0.909 90 Q CA -0.032 55.633 55.803 -0.230 0.000 0.922 90 Q CB 0.665 29.288 28.738 -0.193 0.000 1.215 90 Q HN 0.670 nan 8.270 nan 0.000 0.427 91 H N 1.067 120.145 119.070 0.013 0.000 2.505 91 H HA 0.346 4.903 4.556 0.000 0.000 0.260 91 H C -0.575 174.807 175.328 0.090 0.000 1.168 91 H CA -0.361 55.730 56.048 0.071 0.000 0.945 91 H CB 0.290 30.034 29.762 -0.031 0.000 1.800 91 H HN 0.725 nan 8.280 nan 0.000 0.586 92 N N 1.172 119.901 118.700 0.048 0.000 2.439 92 N HA -0.026 4.714 4.740 0.000 0.000 0.176 92 N C -0.080 175.451 175.510 0.034 0.000 1.029 92 N CA 0.429 53.476 53.050 -0.004 0.000 0.886 92 N CB 0.919 39.446 38.487 0.066 0.000 1.057 92 N HN 0.573 nan 8.380 nan 0.000 0.437 93 E N -0.898 119.318 120.200 0.026 0.000 2.321 93 E HA 0.089 4.439 4.350 0.000 0.000 0.278 93 E C -1.630 174.701 176.600 -0.448 0.000 0.902 93 E CA -0.761 55.583 56.400 -0.095 0.000 0.758 93 E CB 0.980 30.638 29.700 -0.071 0.000 1.213 93 E HN 0.148 nan 8.360 nan 0.000 0.426 94 Y N 5.216 125.126 120.300 -0.651 0.000 2.511 94 Y HA 0.226 4.776 4.550 0.000 0.000 0.332 94 Y C -1.963 173.685 175.900 -0.420 0.000 1.177 94 Y CA -0.935 56.682 58.100 -0.804 0.000 1.422 94 Y CB 0.594 38.802 38.460 -0.419 0.000 1.271 94 Y HN 0.364 nan 8.280 nan 0.000 0.550 95 P HA 0.109 nan 4.420 nan 0.000 0.276 95 P C -1.763 175.101 177.300 -0.728 0.000 1.244 95 P CA -0.066 62.382 63.100 -1.087 0.000 0.801 95 P CB 0.667 31.888 31.700 -0.798 0.000 1.006 96 Y N 0.171 120.342 120.300 -0.216 0.000 2.316 96 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 96 Y C 1.460 177.251 175.900 -0.181 0.000 1.083 96 Y CA 0.071 58.069 58.100 -0.170 0.000 1.206 96 Y CB 0.788 39.169 38.460 -0.132 0.000 1.195 96 Y HN 0.341 nan 8.280 nan 0.000 0.497 97 T N -0.458 114.028 114.554 -0.114 0.000 2.906 97 T HA 0.755 5.105 4.350 0.000 0.000 0.295 97 T C -1.153 173.397 174.700 -0.250 0.000 1.075 97 T CA -0.966 61.077 62.100 -0.095 0.000 1.005 97 T CB 1.446 70.279 68.868 -0.058 0.000 1.136 97 T HN 0.282 nan 8.240 nan 0.000 0.498 98 F N -0.027 119.901 119.950 -0.036 0.000 2.546 98 F HA 0.702 5.229 4.527 0.001 0.000 0.320 98 F C 1.093 176.899 175.800 0.010 0.000 1.076 98 F CA -0.624 57.358 58.000 -0.031 0.000 0.928 98 F CB 2.035 40.968 39.000 -0.113 0.000 1.189 98 F HN 1.039 nan 8.300 nan 0.000 0.465 99 G N 0.633 109.577 108.800 0.240 0.000 2.599 99 G HA2 0.192 4.152 3.960 0.000 0.000 0.264 99 G HA3 0.192 4.152 3.960 0.000 0.000 0.264 99 G C 0.281 175.379 174.900 0.330 0.000 1.200 99 G CA -0.393 44.836 45.100 0.215 0.000 0.896 99 G HN 0.548 nan 8.290 nan 0.000 0.536 100 Q N -0.209 119.737 119.800 0.244 0.000 2.515 100 Q HA 0.157 4.498 4.340 0.000 0.000 0.212 100 Q C 1.368 177.529 176.000 0.269 0.000 0.970 100 Q CA 0.824 56.779 55.803 0.254 0.000 0.941 100 Q CB -0.323 28.505 28.738 0.150 0.000 0.998 100 Q HN 1.204 nan 8.270 nan 0.000 0.518 101 G N 0.194 109.107 108.800 0.190 0.000 2.705 101 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 101 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 101 G C -0.699 174.179 174.900 -0.037 0.000 1.285 101 G CA -0.394 44.596 45.100 -0.183 0.000 0.800 101 G HN 0.083 nan 8.290 nan 0.000 0.611 102 T N 1.591 116.132 114.554 -0.021 0.000 2.829 102 T HA 0.585 4.935 4.350 0.000 0.000 0.280 102 T C 0.172 174.894 174.700 0.037 0.000 0.999 102 T CA -0.559 61.572 62.100 0.051 0.000 0.983 102 T CB 1.768 70.703 68.868 0.111 0.000 0.968 102 T HN 0.680 nan 8.240 nan 0.000 0.446 103 K N 3.019 123.444 120.400 0.042 0.000 2.240 103 K HA 0.521 4.842 4.320 0.000 0.000 0.271 103 K C -1.157 175.512 176.600 0.115 0.000 1.018 103 K CA -0.810 55.503 56.287 0.043 0.000 0.874 103 K CB 0.628 33.158 32.500 0.050 0.000 1.098 103 K HN 0.327 nan 8.250 nan 0.000 0.458 104 L N 4.318 125.628 121.223 0.145 0.000 2.280 104 L HA 0.333 4.673 4.340 0.000 0.000 0.287 104 L C -0.590 176.471 176.870 0.318 0.000 1.023 104 L CA -0.010 54.950 54.840 0.201 0.000 0.819 104 L CB 1.303 43.495 42.059 0.221 0.000 1.212 104 L HN 0.672 nan 8.230 nan 0.000 0.420 105 E N 4.917 125.307 120.200 0.315 0.000 2.249 105 E HA 0.295 4.645 4.350 0.000 0.000 0.280 105 E C -0.985 175.763 176.600 0.246 0.000 1.016 105 E CA -0.770 55.851 56.400 0.368 0.000 0.830 105 E CB 0.966 30.867 29.700 0.334 0.000 1.081 105 E HN 0.539 nan 8.360 nan 0.000 0.395 106 I N 4.993 125.685 120.570 0.203 0.000 2.291 106 I HA 0.176 4.346 4.170 0.000 0.000 0.290 106 I C 0.490 176.599 176.117 -0.015 0.000 1.050 106 I CA -0.374 60.976 61.300 0.083 0.000 1.245 106 I CB 0.520 38.554 38.000 0.056 0.000 1.405 106 I HN 0.461 nan 8.210 nan 0.000 0.478 107 K N 6.660 127.050 120.400 -0.016 0.000 2.397 107 K HA 0.264 4.584 4.320 0.000 0.000 0.265 107 K C 0.197 176.579 176.600 -0.365 0.000 0.982 107 K CA -0.019 56.172 56.287 -0.160 0.000 0.931 107 K CB 0.717 33.215 32.500 -0.004 0.000 0.943 107 K HN 0.641 nan 8.250 nan 0.000 0.501 108 R N -1.557 118.545 120.500 -0.665 0.000 2.766 108 R HA 0.254 4.594 4.340 0.000 0.000 0.270 108 R C -1.133 174.989 176.300 -0.296 0.000 1.035 108 R CA -1.053 54.777 56.100 -0.450 0.000 0.911 108 R CB 0.178 30.192 30.300 -0.477 0.000 1.243 108 R HN 0.588 nan 8.270 nan 0.000 0.460 109 T N -0.726 113.745 114.554 -0.138 0.000 2.916 109 T HA 0.215 4.565 4.350 0.000 0.000 0.303 109 T C 0.641 175.366 174.700 0.040 0.000 1.025 109 T CA -0.776 61.307 62.100 -0.028 0.000 1.142 109 T CB 0.651 69.513 68.868 -0.010 0.000 0.947 109 T HN 0.359 nan 8.240 nan 0.000 0.544 110 V N 2.780 122.775 119.914 0.134 0.000 2.681 110 V HA 0.336 4.456 4.120 0.000 0.000 0.306 110 V C 0.869 177.087 176.094 0.207 0.000 1.077 110 V CA 0.522 62.967 62.300 0.242 0.000 1.224 110 V CB -0.735 31.199 31.823 0.185 0.000 0.879 110 V HN 1.240 nan 8.190 nan 0.000 0.494 111 A N 5.096 128.088 122.820 0.286 0.000 2.356 111 A HA 0.844 5.164 4.320 0.000 0.000 0.310 111 A C 0.098 177.821 177.584 0.231 0.000 1.075 111 A CA -0.215 51.946 52.037 0.207 0.000 0.746 111 A CB 1.342 20.433 19.000 0.152 0.000 1.221 111 A HN 1.346 nan 8.150 nan 0.000 0.443 112 A N 3.897 126.809 122.820 0.153 0.000 2.425 112 A HA 0.637 4.957 4.320 0.000 0.000 0.249 112 A C -2.308 175.262 177.584 -0.024 0.000 1.084 112 A CA -1.197 50.892 52.037 0.086 0.000 0.781 112 A CB -0.363 18.674 19.000 0.061 0.000 1.019 112 A HN 0.587 nan 8.150 nan 0.000 0.490 113 P HA 0.161 nan 4.420 nan 0.000 0.282 113 P C -0.339 176.865 177.300 -0.160 0.000 1.262 113 P CA -0.067 62.948 63.100 -0.143 0.000 0.773 113 P CB 0.958 32.415 31.700 -0.405 0.000 0.879 114 S N 2.550 118.165 115.700 -0.142 0.000 2.416 114 S HA 0.332 4.802 4.470 0.000 0.000 0.287 114 S C 0.288 174.567 174.600 -0.534 0.000 1.139 114 S CA -0.750 57.275 58.200 -0.292 0.000 1.058 114 S CB 0.289 63.355 63.200 -0.224 0.000 0.967 114 S HN 0.434 nan 8.310 nan 0.000 0.495 115 V N 4.253 123.830 119.914 -0.562 0.000 2.472 115 V HA 0.784 4.904 4.120 0.000 0.000 0.290 115 V C -1.072 174.625 176.094 -0.663 0.000 1.037 115 V CA -0.809 61.187 62.300 -0.507 0.000 0.908 115 V CB 0.380 32.026 31.823 -0.294 0.000 0.985 115 V HN 0.788 nan 8.190 nan 0.000 0.454 116 F N 5.234 125.131 119.950 -0.089 0.000 2.631 116 F HA 0.770 5.298 4.527 0.000 0.000 0.350 116 F C -0.031 175.627 175.800 -0.237 0.000 1.080 116 F CA -0.894 56.987 58.000 -0.198 0.000 1.026 116 F CB 1.991 40.839 39.000 -0.253 0.000 1.347 116 F HN 0.613 nan 8.300 nan 0.000 0.501 117 I N 0.819 121.248 120.570 -0.234 0.000 2.715 117 I HA 0.379 4.550 4.170 0.000 0.000 0.288 117 I C -2.037 173.853 176.117 -0.377 0.000 1.371 117 I CA -0.303 60.920 61.300 -0.129 0.000 1.056 117 I CB 1.243 39.354 38.000 0.185 0.000 1.339 117 I HN 0.407 nan 8.210 nan 0.000 0.425 118 F N 7.626 127.651 119.950 0.124 0.000 2.482 118 F HA 0.655 5.183 4.527 0.000 0.000 0.331 118 F C -2.274 173.425 175.800 -0.169 0.000 1.115 118 F CA -2.306 55.662 58.000 -0.052 0.000 0.955 118 F CB 1.119 40.107 39.000 -0.021 0.000 1.136 118 F HN 0.206 nan 8.300 nan 0.000 0.452 119 P HA 0.197 nan 4.420 nan 0.000 0.272 119 P C -2.576 174.626 177.300 -0.164 0.000 1.230 119 P CA -1.225 61.600 63.100 -0.458 0.000 0.788 119 P CB -0.046 31.244 31.700 -0.684 0.000 0.949 120 P HA 0.080 nan 4.420 nan 0.000 0.271 120 P C -0.347 176.855 177.300 -0.164 0.000 1.216 120 P CA -0.061 62.912 63.100 -0.212 0.000 0.776 120 P CB 0.143 31.608 31.700 -0.391 0.000 0.881 121 S N 1.077 116.707 115.700 -0.117 0.000 2.564 121 S HA 0.096 4.566 4.470 0.000 0.000 0.278 121 S C 0.763 175.315 174.600 -0.079 0.000 1.333 121 S CA -0.526 57.623 58.200 -0.085 0.000 1.048 121 S CB 0.472 63.629 63.200 -0.071 0.000 0.900 121 S HN 0.364 nan 8.310 nan 0.000 0.505 122 D N 1.167 121.535 120.400 -0.054 0.000 2.265 122 D HA -0.134 4.507 4.640 0.000 0.000 0.208 122 D C 1.555 177.833 176.300 -0.036 0.000 0.977 122 D CA 1.082 55.059 54.000 -0.038 0.000 0.871 122 D CB -0.075 40.714 40.800 -0.019 0.000 0.925 122 D HN 0.858 nan 8.370 nan 0.000 0.485 123 E N 0.459 120.635 120.200 -0.041 0.000 2.106 123 E HA -0.170 4.180 4.350 0.000 0.000 0.192 123 E C 1.976 178.550 176.600 -0.043 0.000 0.984 123 E CA 0.590 56.968 56.400 -0.037 0.000 0.806 123 E CB 0.154 29.831 29.700 -0.037 0.000 0.750 123 E HN 0.239 nan 8.360 nan 0.000 0.458 124 Q N 0.290 120.055 119.800 -0.058 0.000 2.137 124 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 124 Q C 2.383 178.343 176.000 -0.067 0.000 0.960 124 Q CA 0.597 56.361 55.803 -0.064 0.000 0.847 124 Q CB 0.062 28.751 28.738 -0.082 0.000 0.915 124 Q HN 0.330 nan 8.270 nan 0.000 0.448 125 L N 0.983 122.159 121.223 -0.079 0.000 2.079 125 L HA -0.234 4.106 4.340 0.000 0.000 0.210 125 L C 2.625 179.476 176.870 -0.031 0.000 1.081 125 L CA 1.637 56.436 54.840 -0.068 0.000 0.752 125 L CB -0.404 41.617 42.059 -0.063 0.000 0.896 125 L HN 0.213 nan 8.230 nan 0.000 0.433 126 K N -0.323 120.062 120.400 -0.026 0.000 2.211 126 K HA -0.164 4.156 4.320 0.000 0.000 0.204 126 K C 1.973 178.565 176.600 -0.015 0.000 1.047 126 K CA 1.508 57.786 56.287 -0.015 0.000 0.935 126 K CB 0.016 32.507 32.500 -0.015 0.000 0.728 126 K HN 0.124 nan 8.250 nan 0.000 0.452 127 S N -0.934 114.753 115.700 -0.022 0.000 2.515 127 S HA 0.073 4.543 4.470 0.000 0.000 0.231 127 S C 1.224 175.816 174.600 -0.014 0.000 0.987 127 S CA 0.779 58.967 58.200 -0.019 0.000 0.936 127 S CB 0.234 63.419 63.200 -0.025 0.000 0.766 127 S HN 0.732 nan 8.310 nan 0.000 0.528 128 G N 0.924 109.717 108.800 -0.012 0.000 2.313 128 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 128 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 128 G C 0.385 175.282 174.900 -0.006 0.000 1.023 128 G CA 0.167 45.265 45.100 -0.004 0.000 0.626 128 G HN 0.708 nan 8.290 nan 0.000 0.503 129 T N -1.155 113.387 114.554 -0.020 0.000 2.948 129 T HA 0.924 5.274 4.350 0.000 0.000 0.285 129 T C -0.109 174.554 174.700 -0.062 0.000 1.019 129 T CA 0.398 62.481 62.100 -0.029 0.000 1.013 129 T CB 2.370 71.222 68.868 -0.027 0.000 1.117 129 T HN 1.917 nan 8.240 nan 0.000 0.533 130 A N 0.639 123.410 122.820 -0.083 0.000 2.549 130 A HA 0.747 5.067 4.320 0.000 0.000 0.297 130 A C -0.660 176.840 177.584 -0.140 0.000 1.061 130 A CA -0.885 51.056 52.037 -0.161 0.000 0.690 130 A CB 1.675 20.499 19.000 -0.294 0.000 1.287 130 A HN 0.816 nan 8.150 nan 0.000 0.402 131 S N 0.236 115.846 115.700 -0.149 0.000 2.594 131 S HA 0.581 5.051 4.470 0.000 0.000 0.296 131 S C -0.933 173.628 174.600 -0.064 0.000 1.124 131 S CA -0.496 57.647 58.200 -0.095 0.000 1.011 131 S CB 1.662 64.830 63.200 -0.053 0.000 1.016 131 S HN 0.767 nan 8.310 nan 0.000 0.485 132 V N 3.533 123.433 119.914 -0.023 0.000 2.347 132 V HA 0.393 4.513 4.120 0.000 0.000 0.280 132 V C -0.319 175.962 176.094 0.312 0.000 1.021 132 V CA -0.634 61.755 62.300 0.148 0.000 0.847 132 V CB 1.448 33.422 31.823 0.252 0.000 0.990 132 V HN 0.700 nan 8.190 nan 0.000 0.444 133 V N 4.677 124.829 119.914 0.397 0.000 2.364 133 V HA 0.278 4.398 4.120 0.000 0.000 0.272 133 V C 0.087 176.544 176.094 0.604 0.000 1.036 133 V CA -0.327 62.252 62.300 0.464 0.000 0.880 133 V CB 1.380 33.382 31.823 0.299 0.000 0.991 133 V HN 0.994 nan 8.190 nan 0.000 0.460 134 c N 7.906 126.823 118.600 0.528 0.000 2.293 134 c HA 0.680 5.250 4.570 0.000 0.000 0.323 134 c C -0.312 173.912 174.090 0.224 0.000 1.240 134 c CA -0.746 55.756 56.329 0.288 0.000 1.497 134 c CB 0.069 42.546 42.510 -0.056 0.000 2.171 134 c HN 0.821 nan 8.230 nan 0.000 0.465 135 L N 5.669 127.059 121.223 0.277 0.000 2.399 135 L HA 0.598 4.938 4.340 0.000 0.000 0.266 135 L C -0.193 176.754 176.870 0.128 0.000 1.114 135 L CA 0.032 55.039 54.840 0.279 0.000 0.804 135 L CB 1.326 43.673 42.059 0.480 0.000 1.146 135 L HN 0.673 nan 8.230 nan 0.000 0.451 136 L N 3.508 124.802 121.223 0.118 0.000 3.288 136 L HA 0.371 4.711 4.340 0.000 0.000 0.293 136 L C -0.067 176.895 176.870 0.153 0.000 1.294 136 L CA -0.216 54.622 54.840 -0.005 0.000 1.006 136 L CB -0.639 41.318 42.059 -0.171 0.000 1.407 136 L HN 0.616 nan 8.230 nan 0.000 0.592 137 N N 1.877 120.704 118.700 0.212 0.000 2.036 137 N HA -0.189 4.551 4.740 0.000 0.000 0.288 137 N C 0.121 175.774 175.510 0.238 0.000 1.293 137 N CA 0.941 54.142 53.050 0.253 0.000 0.808 137 N CB -0.262 38.419 38.487 0.325 0.000 1.040 137 N HN 0.380 nan 8.380 nan 0.000 0.489 138 N N 0.760 119.589 118.700 0.215 0.000 2.667 138 N HA -0.255 4.485 4.740 0.000 0.000 0.263 138 N C -1.002 174.604 175.510 0.162 0.000 1.038 138 N CA 0.449 53.570 53.050 0.119 0.000 0.749 138 N CB -1.404 37.131 38.487 0.080 0.000 0.892 138 N HN 0.459 nan 8.380 nan 0.000 0.546 139 F N -1.256 118.695 119.950 0.001 0.000 2.557 139 F HA 0.841 5.368 4.527 0.000 0.000 0.336 139 F C -0.209 175.705 175.800 0.189 0.000 1.058 139 F CA -1.336 56.635 58.000 -0.048 0.000 0.988 139 F CB 1.116 39.872 39.000 -0.406 0.000 1.275 139 F HN 0.039 nan 8.300 nan 0.000 0.488 140 Y N 1.453 121.879 120.300 0.209 0.000 2.474 140 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 140 Y C -2.879 173.278 175.900 0.429 0.000 1.160 140 Y CA -2.064 56.180 58.100 0.240 0.000 1.056 140 Y CB 2.348 40.876 38.460 0.114 0.000 1.330 140 Y HN 0.480 nan 8.280 nan 0.000 0.447 141 P HA 0.235 nan 4.420 nan 0.000 0.307 141 P C 0.153 177.274 177.300 -0.297 0.000 1.306 141 P CA -0.022 62.523 63.100 -0.925 0.000 0.742 141 P CB 1.123 32.416 31.700 -0.678 0.000 1.349 142 R N -0.701 119.494 120.500 -0.507 0.000 2.090 142 R HA -0.058 4.282 4.340 0.000 0.000 0.228 142 R C 0.107 176.388 176.300 -0.032 0.000 1.110 142 R CA 1.015 56.798 56.100 -0.528 0.000 0.973 142 R CB -0.381 29.463 30.300 -0.760 0.000 0.869 142 R HN 0.486 nan 8.270 nan 0.000 0.440 143 E N 0.223 120.404 120.200 -0.032 0.000 2.415 143 E HA 0.193 4.543 4.350 0.000 0.000 0.260 143 E C -1.068 175.598 176.600 0.109 0.000 1.016 143 E CA 0.379 56.788 56.400 0.016 0.000 0.924 143 E CB 1.308 30.981 29.700 -0.045 0.000 0.961 143 E HN 0.316 nan 8.360 nan 0.000 0.459 144 A N 3.380 126.236 122.820 0.061 0.000 2.513 144 A HA 0.518 4.838 4.320 0.000 0.000 0.296 144 A C -1.052 176.488 177.584 -0.073 0.000 1.052 144 A CA -0.949 51.075 52.037 -0.022 0.000 0.714 144 A CB 1.131 19.974 19.000 -0.262 0.000 1.279 144 A HN 0.333 nan 8.150 nan 0.000 0.397 145 K N 1.452 121.803 120.400 -0.082 0.000 2.183 145 K HA 0.625 4.945 4.320 0.000 0.000 0.274 145 K C -1.033 175.490 176.600 -0.129 0.000 1.009 145 K CA -0.135 56.103 56.287 -0.082 0.000 0.888 145 K CB 1.271 33.734 32.500 -0.062 0.000 1.078 145 K HN 0.473 nan 8.250 nan 0.000 0.459 146 V N 4.554 124.390 119.914 -0.129 0.000 2.398 146 V HA 0.352 4.472 4.120 0.000 0.000 0.286 146 V C -0.594 175.382 176.094 -0.196 0.000 1.026 146 V CA -0.763 61.412 62.300 -0.208 0.000 0.868 146 V CB 1.404 33.084 31.823 -0.238 0.000 0.982 146 V HN 0.696 nan 8.190 nan 0.000 0.443 147 Q N 3.050 122.700 119.800 -0.250 0.000 2.331 147 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 147 Q C -1.505 174.354 176.000 -0.236 0.000 1.006 147 Q CA -0.178 55.528 55.803 -0.162 0.000 0.818 147 Q CB 1.582 30.258 28.738 -0.103 0.000 1.276 147 Q HN 0.686 nan 8.270 nan 0.000 0.450 148 W N 2.986 124.266 121.300 -0.034 0.000 2.438 148 W HA 0.516 5.176 4.660 0.000 0.000 0.324 148 W C -0.084 176.383 176.519 -0.086 0.000 1.119 148 W CA -0.579 56.740 57.345 -0.044 0.000 1.221 148 W CB 1.323 30.766 29.460 -0.028 0.000 1.253 148 W HN 0.241 nan 8.180 nan 0.000 0.555 149 K N 2.748 123.268 120.400 0.199 0.000 2.579 149 K HA 0.443 4.764 4.320 0.000 0.000 0.250 149 K C -1.395 175.113 176.600 -0.154 0.000 0.952 149 K CA -0.780 55.510 56.287 0.005 0.000 0.857 149 K CB 2.052 34.530 32.500 -0.036 0.000 1.123 149 K HN 0.156 nan 8.250 nan 0.000 0.433 150 V N 3.339 123.065 119.914 -0.313 0.000 2.347 150 V HA 0.071 4.192 4.120 0.000 0.000 0.280 150 V C 0.270 176.081 176.094 -0.471 0.000 1.021 150 V CA -0.353 61.525 62.300 -0.704 0.000 0.847 150 V CB 1.170 32.546 31.823 -0.746 0.000 0.990 150 V HN 0.876 nan 8.190 nan 0.000 0.444 151 D N 4.711 124.866 120.400 -0.408 0.000 2.686 151 D HA -0.232 4.408 4.640 0.000 0.000 0.235 151 D C 0.966 177.209 176.300 -0.095 0.000 1.160 151 D CA 1.019 54.944 54.000 -0.125 0.000 0.645 151 D CB -0.787 40.073 40.800 0.100 0.000 1.039 151 D HN 0.879 nan 8.370 nan 0.000 0.423 152 N N -1.883 116.746 118.700 -0.119 0.000 2.710 152 N HA -0.254 4.486 4.740 0.000 0.000 0.249 152 N C -0.803 174.669 175.510 -0.064 0.000 1.059 152 N CA 1.359 54.363 53.050 -0.077 0.000 0.720 152 N CB -0.924 37.533 38.487 -0.049 0.000 0.983 152 N HN 0.556 nan 8.380 nan 0.000 0.544 153 A N 0.430 123.199 122.820 -0.085 0.000 2.356 153 A HA 0.677 4.997 4.320 0.000 0.000 0.310 153 A C -0.031 177.518 177.584 -0.058 0.000 1.075 153 A CA -0.643 51.356 52.037 -0.063 0.000 0.746 153 A CB 1.002 19.965 19.000 -0.062 0.000 1.221 153 A HN 0.160 nan 8.150 nan 0.000 0.443 154 L N 2.242 123.448 121.223 -0.029 0.000 2.426 154 L HA 0.207 4.547 4.340 0.000 0.000 0.271 154 L C 1.014 177.884 176.870 -0.000 0.000 1.169 154 L CA 0.283 55.122 54.840 -0.002 0.000 0.836 154 L CB 0.248 42.308 42.059 0.002 0.000 1.112 154 L HN 0.692 nan 8.230 nan 0.000 0.465 155 Q N 0.910 120.731 119.800 0.034 0.000 2.270 155 Q HA 0.676 5.016 4.340 0.000 0.000 0.167 155 Q C -0.432 175.584 176.000 0.027 0.000 1.023 155 Q CA -0.546 55.266 55.803 0.016 0.000 1.070 155 Q CB 1.433 30.183 28.738 0.019 0.000 1.504 155 Q HN 0.596 nan 8.270 nan 0.000 0.536 156 S N -2.552 113.158 115.700 0.018 0.000 2.606 156 S HA 0.405 4.875 4.470 0.000 0.000 0.290 156 S C -0.133 174.475 174.600 0.013 0.000 1.103 156 S CA 0.335 58.548 58.200 0.023 0.000 0.870 156 S CB 0.668 63.875 63.200 0.013 0.000 1.077 156 S HN 0.924 nan 8.310 nan 0.000 0.448 157 G N 3.220 112.034 108.800 0.023 0.000 2.309 157 G HA2 -0.288 3.672 3.960 0.000 0.000 0.286 157 G HA3 -0.288 3.672 3.960 0.000 0.000 0.286 157 G C 0.226 175.130 174.900 0.006 0.000 1.002 157 G CA 1.062 46.172 45.100 0.017 0.000 0.786 157 G HN 1.384 nan 8.290 nan 0.000 0.511 158 N N -1.261 117.436 118.700 -0.005 0.000 2.466 158 N HA 0.263 5.004 4.740 0.000 0.000 0.272 158 N C -0.244 175.233 175.510 -0.055 0.000 1.455 158 N CA 0.551 53.584 53.050 -0.028 0.000 0.875 158 N CB 0.183 38.645 38.487 -0.041 0.000 1.372 158 N HN 0.881 nan 8.380 nan 0.000 0.492 159 S N -0.916 114.773 115.700 -0.018 0.000 2.543 159 S HA 0.474 4.944 4.470 0.000 0.000 0.271 159 S C -0.945 173.703 174.600 0.079 0.000 1.148 159 S CA -0.696 57.501 58.200 -0.004 0.000 0.914 159 S CB 2.300 65.454 63.200 -0.076 0.000 1.096 159 S HN 0.154 nan 8.310 nan 0.000 0.471 160 Q N 0.941 120.792 119.800 0.085 0.000 2.193 160 Q HA 0.622 4.962 4.340 0.000 0.000 0.246 160 Q C -0.705 175.371 176.000 0.128 0.000 0.959 160 Q CA -0.736 55.122 55.803 0.091 0.000 0.904 160 Q CB 1.390 30.166 28.738 0.064 0.000 1.238 160 Q HN 0.762 nan 8.270 nan 0.000 0.469 161 E N -0.004 120.260 120.200 0.107 0.000 2.317 161 E HA 0.481 4.832 4.350 0.000 0.000 0.270 161 E C -1.653 175.003 176.600 0.094 0.000 0.885 161 E CA -0.440 56.027 56.400 0.111 0.000 0.760 161 E CB 2.265 32.025 29.700 0.101 0.000 1.227 161 E HN 0.311 nan 8.360 nan 0.000 0.434 162 S N 1.987 117.749 115.700 0.103 0.000 2.776 162 S HA 0.348 4.819 4.470 0.000 0.000 0.284 162 S C -1.151 173.517 174.600 0.114 0.000 1.160 162 S CA -0.622 57.635 58.200 0.096 0.000 1.051 162 S CB 0.753 64.006 63.200 0.087 0.000 1.037 162 S HN 0.239 nan 8.310 nan 0.000 0.485 163 V N 4.901 124.881 119.914 0.111 0.000 2.546 163 V HA 0.455 4.575 4.120 0.000 0.000 0.284 163 V C 1.105 177.281 176.094 0.136 0.000 1.050 163 V CA -0.597 61.784 62.300 0.135 0.000 0.981 163 V CB 1.347 33.229 31.823 0.098 0.000 0.990 163 V HN 0.960 nan 8.190 nan 0.000 0.474 164 T N 1.711 116.356 114.554 0.153 0.000 2.828 164 T HA 0.302 4.653 4.350 0.000 0.000 0.290 164 T C -0.000 174.790 174.700 0.150 0.000 1.019 164 T CA -0.761 61.411 62.100 0.119 0.000 1.031 164 T CB 0.776 69.687 68.868 0.071 0.000 1.001 164 T HN 0.629 nan 8.240 nan 0.000 0.531 165 E N 0.891 121.148 120.200 0.095 0.000 2.392 165 E HA 0.044 4.394 4.350 0.000 0.000 0.259 165 E C 0.307 176.728 176.600 -0.298 0.000 1.108 165 E CA -0.272 56.167 56.400 0.065 0.000 0.916 165 E CB 0.527 30.347 29.700 0.200 0.000 0.989 165 E HN 0.736 nan 8.360 nan 0.000 0.432 166 Q N 1.739 121.040 119.800 -0.832 0.000 2.283 166 Q HA -0.128 4.212 4.340 0.000 0.000 0.301 166 Q C -0.163 175.294 176.000 -0.904 0.000 1.063 166 Q CA 0.343 55.323 55.803 -1.371 0.000 0.952 166 Q CB 0.462 28.183 28.738 -1.695 0.000 1.166 166 Q HN 0.336 nan 8.270 nan 0.000 0.381 167 D N 2.119 122.147 120.400 -0.620 0.000 2.371 167 D HA -0.034 4.606 4.640 0.000 0.000 0.256 167 D C 0.490 176.652 176.300 -0.230 0.000 1.193 167 D CA 0.245 54.055 54.000 -0.316 0.000 0.881 167 D CB 0.890 41.551 40.800 -0.232 0.000 1.143 167 D HN 0.699 nan 8.370 nan 0.000 0.473 168 S N 3.300 118.946 115.700 -0.089 0.000 2.555 168 S HA -0.076 4.394 4.470 0.000 0.000 0.230 168 S C 1.364 175.964 174.600 -0.001 0.000 0.978 168 S CA 0.480 58.688 58.200 0.014 0.000 0.934 168 S CB 0.316 63.587 63.200 0.119 0.000 0.766 168 S HN 0.373 nan 8.310 nan 0.000 0.533 169 K N 1.174 121.554 120.400 -0.033 0.000 2.365 169 K HA 0.127 4.447 4.320 0.000 0.000 0.195 169 K C 0.366 176.938 176.600 -0.046 0.000 1.079 169 K CA 0.946 57.218 56.287 -0.025 0.000 0.979 169 K CB 0.444 32.935 32.500 -0.014 0.000 0.929 169 K HN 0.550 nan 8.250 nan 0.000 0.523 170 D N -2.033 118.320 120.400 -0.078 0.000 2.594 170 D HA 0.123 4.763 4.640 0.000 0.000 0.256 170 D C -0.533 175.681 176.300 -0.144 0.000 1.393 170 D CA -0.191 53.756 54.000 -0.089 0.000 0.797 170 D CB 0.268 41.031 40.800 -0.062 0.000 1.110 170 D HN -0.136 nan 8.370 nan 0.000 0.495 171 S N -0.608 114.977 115.700 -0.193 0.000 3.402 171 S HA -0.202 4.268 4.470 0.000 0.000 0.329 171 S C 0.656 175.067 174.600 -0.316 0.000 1.194 171 S CA 1.283 59.318 58.200 -0.275 0.000 0.951 171 S CB -2.503 60.553 63.200 -0.241 0.000 0.975 171 S HN 0.831 nan 8.310 nan 0.000 0.574 172 T N -1.193 113.177 114.554 -0.306 0.000 2.912 172 T HA 0.710 5.060 4.350 0.000 0.000 0.280 172 T C -0.302 174.050 174.700 -0.579 0.000 0.989 172 T CA -0.622 61.306 62.100 -0.285 0.000 0.995 172 T CB 0.897 69.683 68.868 -0.136 0.000 1.077 172 T HN 0.166 nan 8.240 nan 0.000 0.531 173 Y N -0.481 119.553 120.300 -0.444 0.000 2.446 173 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 173 Y C 0.468 176.112 175.900 -0.426 0.000 1.055 173 Y CA -0.858 56.920 58.100 -0.536 0.000 1.101 173 Y CB 2.403 40.378 38.460 -0.809 0.000 1.221 173 Y HN 0.683 nan 8.280 nan 0.000 0.460 174 S N 2.917 118.651 115.700 0.057 0.000 2.500 174 S HA 0.626 5.096 4.470 0.000 0.000 0.301 174 S C -1.381 173.416 174.600 0.329 0.000 1.092 174 S CA -0.734 57.619 58.200 0.254 0.000 1.030 174 S CB 1.266 64.567 63.200 0.168 0.000 1.031 174 S HN 0.579 nan 8.310 nan 0.000 0.483 175 L N 3.036 124.513 121.223 0.423 0.000 2.346 175 L HA 0.789 5.129 4.340 0.000 0.000 0.274 175 L C -0.629 176.355 176.870 0.189 0.000 1.007 175 L CA -0.318 54.688 54.840 0.277 0.000 0.818 175 L CB 1.809 44.026 42.059 0.264 0.000 1.284 175 L HN 0.737 nan 8.230 nan 0.000 0.424 176 S N 1.891 117.690 115.700 0.165 0.000 2.552 176 S HA 0.535 5.005 4.470 0.000 0.000 0.314 176 S C -0.636 174.069 174.600 0.176 0.000 1.099 176 S CA -0.608 57.694 58.200 0.170 0.000 1.070 176 S CB 1.637 64.931 63.200 0.158 0.000 0.998 176 S HN 0.561 nan 8.310 nan 0.000 0.474 177 S N 2.365 118.196 115.700 0.219 0.000 2.438 177 S HA 0.567 5.037 4.470 0.000 0.000 0.316 177 S C -0.493 174.375 174.600 0.446 0.000 1.084 177 S CA -0.426 57.965 58.200 0.317 0.000 1.107 177 S CB 0.622 64.019 63.200 0.328 0.000 0.981 177 S HN 0.786 nan 8.310 nan 0.000 0.466 178 T N 5.456 120.190 114.554 0.300 0.000 2.743 178 T HA 0.352 4.702 4.350 0.000 0.000 0.292 178 T C -0.453 174.278 174.700 0.052 0.000 0.972 178 T CA -0.304 61.913 62.100 0.195 0.000 0.967 178 T CB 0.490 69.420 68.868 0.102 0.000 0.926 178 T HN 0.477 nan 8.240 nan 0.000 0.459 179 L N 4.540 125.666 121.223 -0.161 0.000 2.276 179 L HA 0.540 4.881 4.340 0.000 0.000 0.286 179 L C -0.151 176.564 176.870 -0.258 0.000 1.061 179 L CA 0.363 54.897 54.840 -0.511 0.000 0.807 179 L CB 1.009 42.248 42.059 -1.367 0.000 1.177 179 L HN 0.520 nan 8.230 nan 0.000 0.429 180 T N 6.282 120.726 114.554 -0.183 0.000 2.847 180 T HA 0.625 4.976 4.350 0.000 0.000 0.291 180 T C -0.788 173.870 174.700 -0.070 0.000 0.998 180 T CA -0.425 61.615 62.100 -0.100 0.000 0.967 180 T CB 0.973 69.803 68.868 -0.063 0.000 0.954 180 T HN 0.241 nan 8.240 nan 0.000 0.441 181 L N 2.015 123.217 121.223 -0.035 0.000 2.235 181 L HA 0.691 5.032 4.340 0.000 0.000 0.260 181 L C 0.932 177.814 176.870 0.020 0.000 1.025 181 L CA -1.017 53.830 54.840 0.012 0.000 0.836 181 L CB 1.363 43.474 42.059 0.086 0.000 1.395 181 L HN 0.753 nan 8.230 nan 0.000 0.443 182 S N -0.570 115.157 115.700 0.045 0.000 2.603 182 S HA 0.202 4.672 4.470 0.000 0.000 0.268 182 S C 0.882 175.532 174.600 0.084 0.000 1.317 182 S CA -0.374 57.854 58.200 0.048 0.000 1.012 182 S CB 1.117 64.345 63.200 0.048 0.000 0.926 182 S HN 0.624 nan 8.310 nan 0.000 0.539 183 K N 0.629 121.069 120.400 0.066 0.000 2.211 183 K HA -0.089 4.232 4.320 0.000 0.000 0.203 183 K C 2.097 178.782 176.600 0.142 0.000 1.050 183 K CA 1.145 57.489 56.287 0.095 0.000 0.945 183 K CB -0.726 31.805 32.500 0.053 0.000 0.732 183 K HN 0.786 nan 8.250 nan 0.000 0.451 184 A N 1.276 124.160 122.820 0.107 0.000 1.872 184 A HA -0.167 4.153 4.320 0.000 0.000 0.214 184 A C 1.892 179.558 177.584 0.137 0.000 1.187 184 A CA 1.676 53.773 52.037 0.100 0.000 0.614 184 A CB -0.501 18.539 19.000 0.067 0.000 0.826 184 A HN 0.302 nan 8.150 nan 0.000 0.442 185 D N -1.822 118.675 120.400 0.162 0.000 2.178 185 D HA -0.157 4.483 4.640 0.000 0.000 0.201 185 D C 1.647 178.155 176.300 0.348 0.000 0.980 185 D CA 1.316 55.450 54.000 0.223 0.000 0.842 185 D CB -0.203 40.695 40.800 0.164 0.000 0.948 185 D HN 0.553 nan 8.370 nan 0.000 0.472 186 Y N 1.484 121.897 120.300 0.188 0.000 2.200 186 Y HA -0.044 4.506 4.550 0.000 0.000 0.290 186 Y C 1.852 177.875 175.900 0.206 0.000 1.137 186 Y CA 1.474 59.707 58.100 0.220 0.000 1.163 186 Y CB -0.007 38.501 38.460 0.081 0.000 0.988 186 Y HN -0.092 nan 8.280 nan 0.000 0.518 187 E N 0.039 120.313 120.200 0.124 0.000 2.511 187 E HA -0.103 4.247 4.350 0.000 0.000 0.196 187 E C 1.635 178.218 176.600 -0.029 0.000 1.066 187 E CA 0.122 56.522 56.400 0.000 0.000 0.871 187 E CB 0.071 29.825 29.700 0.089 0.000 0.863 187 E HN 0.404 nan 8.360 nan 0.000 0.520 188 K N -0.045 120.350 120.400 -0.010 0.000 2.323 188 K HA 0.017 4.337 4.320 0.000 0.000 0.197 188 K C -0.150 176.245 176.600 -0.341 0.000 1.043 188 K CA 0.377 56.559 56.287 -0.176 0.000 0.997 188 K CB 0.375 32.733 32.500 -0.237 0.000 0.807 188 K HN 0.108 nan 8.250 nan 0.000 0.497 189 H N -1.194 117.869 119.070 -0.013 0.000 2.621 189 H HA 0.243 4.799 4.556 0.000 0.000 0.360 189 H C 0.084 175.446 175.328 0.056 0.000 1.163 189 H CA -0.788 55.266 56.048 0.010 0.000 1.194 189 H CB 1.991 31.741 29.762 -0.020 0.000 1.649 189 H HN -0.239 nan 8.280 nan 0.000 0.532 190 K N 0.459 120.948 120.400 0.148 0.000 2.267 190 K HA 0.199 4.519 4.320 0.000 0.000 0.213 190 K C -0.265 176.418 176.600 0.138 0.000 1.060 190 K CA 0.201 56.546 56.287 0.096 0.000 0.935 190 K CB 0.467 32.987 32.500 0.033 0.000 1.096 190 K HN 0.318 nan 8.250 nan 0.000 0.468 191 V N 2.893 122.833 119.914 0.044 0.000 2.387 191 V HA 0.130 4.250 4.120 0.000 0.000 0.260 191 V C -0.824 175.196 176.094 -0.122 0.000 1.054 191 V CA -0.205 62.081 62.300 -0.023 0.000 0.967 191 V CB -0.361 31.437 31.823 -0.043 0.000 1.036 191 V HN 0.182 nan 8.190 nan 0.000 0.481 192 Y N 3.570 123.651 120.300 -0.365 0.000 2.717 192 Y HA 0.634 5.185 4.550 0.000 0.000 0.329 192 Y C 0.577 176.319 175.900 -0.263 0.000 1.017 192 Y CA -0.370 57.486 58.100 -0.408 0.000 1.275 192 Y CB 1.280 39.226 38.460 -0.858 0.000 1.109 192 Y HN 0.708 nan 8.280 nan 0.000 0.511 193 A N 2.291 125.103 122.820 -0.013 0.000 2.317 193 A HA 0.602 4.923 4.320 0.000 0.000 0.327 193 A C -1.052 176.542 177.584 0.017 0.000 1.178 193 A CA -0.598 51.442 52.037 0.005 0.000 0.817 193 A CB 0.742 19.718 19.000 -0.039 0.000 1.189 193 A HN 0.756 nan 8.150 nan 0.000 0.489 194 c N 2.023 120.556 118.600 -0.112 0.000 2.322 194 c HA 0.671 5.241 4.570 0.000 0.000 0.324 194 c C -0.070 173.842 174.090 -0.296 0.000 1.284 194 c CA -0.349 55.736 56.329 -0.407 0.000 1.606 194 c CB 0.029 42.198 42.510 -0.568 0.000 2.251 194 c HN 0.906 nan 8.230 nan 0.000 0.502 195 E N 4.693 124.707 120.200 -0.310 0.000 2.183 195 E HA 0.445 4.795 4.350 0.000 0.000 0.250 195 E C -0.978 175.490 176.600 -0.220 0.000 0.901 195 E CA -0.261 56.014 56.400 -0.210 0.000 0.741 195 E CB 1.100 30.715 29.700 -0.141 0.000 1.182 195 E HN 0.658 nan 8.360 nan 0.000 0.425 196 V N 3.289 123.072 119.914 -0.218 0.000 2.583 196 V HA 0.261 4.381 4.120 0.000 0.000 0.287 196 V C 0.511 176.515 176.094 -0.151 0.000 1.051 196 V CA -0.163 62.008 62.300 -0.214 0.000 1.010 196 V CB 1.328 33.001 31.823 -0.250 0.000 0.988 196 V HN 0.742 nan 8.190 nan 0.000 0.478 197 T N 1.731 116.208 114.554 -0.129 0.000 2.841 197 T HA 0.651 5.001 4.350 0.000 0.000 0.285 197 T C -0.995 173.691 174.700 -0.024 0.000 0.991 197 T CA -0.627 61.429 62.100 -0.074 0.000 0.966 197 T CB 1.227 70.053 68.868 -0.070 0.000 0.962 197 T HN 0.816 nan 8.240 nan 0.000 0.438 198 H N 1.443 120.440 119.070 -0.122 0.000 2.851 198 H HA 0.401 4.958 4.556 0.000 0.000 0.372 198 H C 0.957 176.257 175.328 -0.046 0.000 1.158 198 H CA -0.630 55.358 56.048 -0.101 0.000 1.159 198 H CB 2.507 32.195 29.762 -0.124 0.000 1.757 198 H HN 0.709 nan 8.280 nan 0.000 0.546 199 Q N 2.487 121.923 119.800 -0.607 0.000 2.197 199 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 199 Q C 0.875 176.747 176.000 -0.213 0.000 0.984 199 Q CA 1.746 57.323 55.803 -0.376 0.000 0.869 199 Q CB -0.277 28.229 28.738 -0.387 0.000 0.906 199 Q HN 0.893 nan 8.270 nan 0.000 0.426 200 G N 0.593 109.293 108.800 -0.168 0.000 3.279 200 G HA2 0.293 4.254 3.960 0.000 0.000 0.230 200 G HA3 0.293 4.254 3.960 0.000 0.000 0.230 200 G C -0.213 174.763 174.900 0.128 0.000 1.230 200 G CA -0.194 44.983 45.100 0.128 0.000 0.891 200 G HN 0.142 nan 8.290 nan 0.000 0.518 201 L N -0.014 121.243 121.223 0.057 0.000 2.408 201 L HA 0.278 4.618 4.340 0.000 0.000 0.268 201 L C 1.259 178.126 176.870 -0.005 0.000 0.986 201 L CA -0.786 54.071 54.840 0.028 0.000 0.820 201 L CB 2.284 44.359 42.059 0.027 0.000 1.303 201 L HN 0.147 nan 8.230 nan 0.000 0.411 202 S N -0.011 115.684 115.700 -0.008 0.000 2.348 202 S HA 0.009 4.479 4.470 0.000 0.000 0.219 202 S C 0.715 175.302 174.600 -0.021 0.000 1.033 202 S CA 0.448 58.639 58.200 -0.015 0.000 0.974 202 S CB -0.121 63.072 63.200 -0.011 0.000 0.868 202 S HN 0.662 nan 8.310 nan 0.000 0.459 203 S N 2.127 117.813 115.700 -0.022 0.000 2.503 203 S HA 0.643 5.113 4.470 0.000 0.000 0.301 203 S C -3.218 171.361 174.600 -0.035 0.000 1.087 203 S CA -1.832 56.351 58.200 -0.029 0.000 1.042 203 S CB 1.046 64.230 63.200 -0.027 0.000 1.043 203 S HN 0.123 nan 8.310 nan 0.000 0.489 204 P HA 0.051 nan 4.420 nan 0.000 0.261 204 P C -0.383 176.877 177.300 -0.067 0.000 1.173 204 P CA -0.104 62.961 63.100 -0.059 0.000 0.760 204 P CB 0.185 31.846 31.700 -0.066 0.000 0.783 205 V N 4.305 124.170 119.914 -0.083 0.000 2.834 205 V HA 0.270 4.391 4.120 0.000 0.000 0.301 205 V C 0.646 176.675 176.094 -0.109 0.000 1.066 205 V CA 0.452 62.697 62.300 -0.093 0.000 1.052 205 V CB 1.247 33.005 31.823 -0.109 0.000 1.021 205 V HN 0.633 nan 8.190 nan 0.000 0.480 206 T N 4.761 119.257 114.554 -0.097 0.000 2.949 206 T HA 0.368 4.718 4.350 0.000 0.000 0.300 206 T C -0.634 174.019 174.700 -0.079 0.000 0.988 206 T CA -0.794 61.247 62.100 -0.098 0.000 0.993 206 T CB 1.035 69.857 68.868 -0.076 0.000 0.984 206 T HN 0.395 nan 8.240 nan 0.000 0.442 207 K N 2.791 123.139 120.400 -0.087 0.000 2.235 207 K HA 0.719 5.040 4.320 0.000 0.000 0.266 207 K C -0.086 176.529 176.600 0.026 0.000 0.980 207 K CA -0.436 55.828 56.287 -0.039 0.000 0.849 207 K CB 1.859 34.321 32.500 -0.063 0.000 1.098 207 K HN 0.835 nan 8.250 nan 0.000 0.445 208 S N 1.910 117.654 115.700 0.074 0.000 2.697 208 S HA 0.848 5.318 4.470 0.000 0.000 0.289 208 S C -0.620 174.123 174.600 0.239 0.000 1.149 208 S CA -0.831 57.430 58.200 0.102 0.000 0.850 208 S CB 1.397 64.605 63.200 0.014 0.000 1.151 208 S HN 0.511 nan 8.310 nan 0.000 0.491 209 F N -1.536 118.491 119.950 0.129 0.000 2.831 209 F HA 0.758 5.286 4.527 0.000 0.000 0.318 209 F C -1.824 174.052 175.800 0.127 0.000 1.174 209 F CA -1.126 56.939 58.000 0.109 0.000 0.918 209 F CB 0.700 39.760 39.000 0.098 0.000 1.364 209 F HN 0.494 nan 8.300 nan 0.000 0.475 210 N N 0.690 119.595 118.700 0.342 0.000 2.314 210 N HA 0.322 5.062 4.740 0.000 0.000 0.304 210 N C -1.344 174.360 175.510 0.323 0.000 1.073 210 N CA -0.864 52.310 53.050 0.207 0.000 0.822 210 N CB 2.320 40.885 38.487 0.130 0.000 1.280 210 N HN 0.766 nan 8.380 nan 0.000 0.489 211 R N 0.986 121.584 120.500 0.163 0.000 2.501 211 R HA 0.146 4.486 4.340 0.000 0.000 0.319 211 R C 0.264 176.647 176.300 0.139 0.000 0.913 211 R CA 0.798 56.973 56.100 0.125 0.000 1.104 211 R CB -0.674 29.549 30.300 -0.128 0.000 0.901 211 R HN 0.788 nan 8.270 nan 0.000 0.407 212 G N 3.285 112.186 108.800 0.167 0.000 2.487 212 G HA2 -0.271 3.689 3.960 0.000 0.000 0.243 212 G HA3 -0.271 3.689 3.960 0.000 0.000 0.243 212 G C -0.560 174.391 174.900 0.085 0.000 0.918 212 G CA 0.363 45.524 45.100 0.101 0.000 1.260 212 G HN 0.701 nan 8.290 nan 0.000 0.408 213 E N 0.000 120.244 120.200 0.074 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.441 56.400 0.068 0.000 0.976 213 E CB 0.000 29.765 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440