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 1yyl_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 0.000 176.456 176.600 -0.240 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N -1.507 118.009 119.914 -0.664 0.000 3.665 2 V HA 0.578 4.744 4.120 0.076 0.000 0.279 2 V C -0.150 175.774 176.094 -0.283 0.000 1.000 2 V CA -0.486 61.510 62.300 -0.506 0.000 0.935 2 V CB 1.278 32.681 31.823 -0.700 0.000 1.240 2 V HN 0.219 nan 8.190 nan 0.000 0.418 3 Q N 0.566 120.267 119.800 -0.165 0.000 2.263 3 Q HA 0.554 4.940 4.340 0.076 0.000 0.262 3 Q C -1.647 174.344 176.000 -0.016 0.000 0.984 3 Q CA -0.174 55.602 55.803 -0.044 0.000 0.813 3 Q CB 2.197 30.918 28.738 -0.029 0.000 1.299 3 Q HN 0.759 nan 8.270 nan 0.000 0.428 4 L N 2.027 123.272 121.223 0.036 0.000 2.317 4 L HA 0.742 5.127 4.340 0.076 0.000 0.281 4 L C -0.332 176.566 176.870 0.048 0.000 1.024 4 L CA -1.061 53.804 54.840 0.042 0.000 0.810 4 L CB 1.839 43.939 42.059 0.069 0.000 1.240 4 L HN 0.209 nan 8.230 nan 0.000 0.427 5 V N 2.566 122.493 119.914 0.022 0.000 2.638 5 V HA 0.376 4.542 4.120 0.076 0.000 0.306 5 V C -0.359 175.753 176.094 0.030 0.000 1.052 5 V CA -0.722 61.597 62.300 0.032 0.000 0.885 5 V CB 2.207 34.038 31.823 0.013 0.000 0.999 5 V HN 0.748 nan 8.190 nan 0.000 0.424 6 E N 1.463 121.702 120.200 0.065 0.000 2.243 6 E HA 0.618 5.013 4.350 0.076 0.000 0.260 6 E C -0.245 176.395 176.600 0.068 0.000 0.985 6 E CA -0.627 55.828 56.400 0.092 0.000 0.858 6 E CB 1.818 31.610 29.700 0.154 0.000 1.210 6 E HN 0.787 nan 8.360 nan 0.000 0.411 7 S N -0.408 115.336 115.700 0.073 0.000 2.655 7 S HA 0.456 4.971 4.470 0.076 0.000 0.265 7 S C 0.663 175.287 174.600 0.040 0.000 1.240 7 S CA -0.666 57.561 58.200 0.045 0.000 0.986 7 S CB 0.925 64.150 63.200 0.041 0.000 0.985 7 S HN 0.607 nan 8.310 nan 0.000 0.562 8 G N -0.262 108.551 108.800 0.021 0.000 2.699 8 G HA2 0.473 4.479 3.960 0.076 0.000 0.246 8 G HA3 0.473 4.479 3.960 0.076 0.000 0.246 8 G C 0.302 175.206 174.900 0.006 0.000 1.219 8 G CA -0.385 44.722 45.100 0.011 0.000 0.866 8 G HN 1.187 nan 8.290 nan 0.000 0.572 9 A N -0.320 122.498 122.820 -0.004 0.000 2.448 9 A HA 0.516 4.882 4.320 0.076 0.000 0.239 9 A C 0.389 177.963 177.584 -0.016 0.000 1.080 9 A CA 0.160 52.192 52.037 -0.009 0.000 0.779 9 A CB 0.286 19.272 19.000 -0.023 0.000 1.026 9 A HN 0.629 nan 8.150 nan 0.000 0.499 10 E N -0.413 119.779 120.200 -0.015 0.000 2.340 10 E HA 0.478 4.874 4.350 0.076 0.000 0.273 10 E C -1.437 175.163 176.600 -0.000 0.000 0.891 10 E CA -0.729 55.662 56.400 -0.015 0.000 0.757 10 E CB 2.117 31.801 29.700 -0.027 0.000 1.231 10 E HN 0.574 nan 8.360 nan 0.000 0.439 11 V N -0.249 119.673 119.914 0.014 0.000 2.417 11 V HA 0.649 4.815 4.120 0.076 0.000 0.291 11 V C -0.331 175.814 176.094 0.085 0.000 1.024 11 V CA -0.820 61.520 62.300 0.066 0.000 0.861 11 V CB 1.501 33.370 31.823 0.076 0.000 0.985 11 V HN 0.440 nan 8.190 nan 0.000 0.436 12 K N 2.391 122.856 120.400 0.109 0.000 2.435 12 K HA 0.612 4.978 4.320 0.076 0.000 0.251 12 K C -0.946 175.704 176.600 0.082 0.000 0.954 12 K CA -1.008 55.321 56.287 0.069 0.000 0.820 12 K CB 2.876 35.394 32.500 0.030 0.000 1.292 12 K HN 0.747 nan 8.250 nan 0.000 0.436 13 K N 1.789 122.218 120.400 0.049 0.000 2.118 13 K HA 0.345 4.711 4.320 0.076 0.000 0.264 13 K C -2.508 174.102 176.600 0.017 0.000 1.000 13 K CA -1.828 54.478 56.287 0.031 0.000 0.929 13 K CB 0.510 33.020 32.500 0.017 0.000 1.021 13 K HN 0.154 nan 8.250 nan 0.000 0.463 14 P HA 0.081 nan 4.420 nan 0.000 0.268 14 P C 0.049 177.348 177.300 -0.002 0.000 1.204 14 P CA 0.683 63.786 63.100 0.004 0.000 0.768 14 P CB 0.786 32.484 31.700 -0.004 0.000 0.842 15 G N 1.495 110.293 108.800 -0.003 0.000 2.195 15 G HA2 -0.238 3.767 3.960 0.076 0.000 0.246 15 G HA3 -0.238 3.767 3.960 0.076 0.000 0.246 15 G C 0.524 175.416 174.900 -0.014 0.000 0.984 15 G CA 0.393 45.488 45.100 -0.008 0.000 0.633 15 G HN 0.744 nan 8.290 nan 0.000 0.525 16 S N -0.405 115.288 115.700 -0.013 0.000 2.623 16 S HA 0.862 5.377 4.470 0.076 0.000 0.278 16 S C 0.273 174.854 174.600 -0.033 0.000 1.148 16 S CA 0.636 58.824 58.200 -0.020 0.000 1.028 16 S CB 1.759 64.951 63.200 -0.014 0.000 1.145 16 S HN 1.924 nan 8.310 nan 0.000 0.523 17 S N -1.236 114.437 115.700 -0.044 0.000 2.564 17 S HA 0.738 5.253 4.470 0.076 0.000 0.274 17 S C -1.062 173.490 174.600 -0.080 0.000 1.124 17 S CA -0.724 57.436 58.200 -0.067 0.000 0.869 17 S CB 1.251 64.409 63.200 -0.071 0.000 1.105 17 S HN 1.261 nan 8.310 nan 0.000 0.472 18 V N 0.959 120.803 119.914 -0.116 0.000 2.914 18 V HA 0.811 4.976 4.120 0.076 0.000 0.314 18 V C -1.335 174.660 176.094 -0.164 0.000 1.084 18 V CA -0.802 61.418 62.300 -0.133 0.000 0.963 18 V CB 2.065 33.787 31.823 -0.167 0.000 1.025 18 V HN 1.090 nan 8.190 nan 0.000 0.432 19 K N 4.279 124.599 120.400 -0.132 0.000 2.604 19 K HA 0.635 5.001 4.320 0.076 0.000 0.247 19 K C -1.599 174.956 176.600 -0.074 0.000 0.956 19 K CA -0.473 55.744 56.287 -0.116 0.000 0.896 19 K CB 1.758 34.217 32.500 -0.070 0.000 1.131 19 K HN 0.582 nan 8.250 nan 0.000 0.440 20 V N 2.877 122.694 119.914 -0.162 0.000 2.567 20 V HA 0.345 4.510 4.120 0.076 0.000 0.289 20 V C 0.198 176.322 176.094 0.049 0.000 1.049 20 V CA -0.507 61.744 62.300 -0.081 0.000 0.969 20 V CB 1.407 33.127 31.823 -0.172 0.000 0.995 20 V HN 0.892 nan 8.190 nan 0.000 0.471 21 S N 3.046 118.810 115.700 0.107 0.000 2.621 21 S HA 0.668 5.184 4.470 0.076 0.000 0.302 21 S C -0.759 173.884 174.600 0.073 0.000 1.093 21 S CA -0.707 57.486 58.200 -0.012 0.000 1.017 21 S CB 1.797 64.943 63.200 -0.089 0.000 1.077 21 S HN 0.862 nan 8.310 nan 0.000 0.517 22 c N 2.523 121.083 118.600 -0.067 0.000 2.522 22 c HA 0.705 5.321 4.570 0.076 0.000 0.344 22 c C -0.877 173.106 174.090 -0.178 0.000 1.104 22 c CA -0.559 55.734 56.329 -0.061 0.000 1.317 22 c CB 0.451 42.911 42.510 -0.083 0.000 1.896 22 c HN 1.037 nan 8.230 nan 0.000 0.443 23 K N 4.300 124.622 120.400 -0.130 0.000 2.267 23 K HA 0.717 5.082 4.320 0.076 0.000 0.282 23 K C -0.216 176.325 176.600 -0.099 0.000 1.078 23 K CA 0.009 56.207 56.287 -0.149 0.000 0.903 23 K CB 0.862 33.295 32.500 -0.111 0.000 1.111 23 K HN 0.785 nan 8.250 nan 0.000 0.475 24 A N 3.665 126.425 122.820 -0.101 0.000 2.274 24 A HA 0.625 4.991 4.320 0.076 0.000 0.309 24 A C -0.590 176.984 177.584 -0.016 0.000 1.226 24 A CA -0.330 51.709 52.037 0.003 0.000 0.853 24 A CB 0.340 19.444 19.000 0.173 0.000 1.146 24 A HN 0.896 nan 8.150 nan 0.000 0.518 25 S N 0.913 116.589 115.700 -0.041 0.000 2.651 25 S HA 0.839 5.354 4.470 0.076 0.000 0.279 25 S C 0.486 175.042 174.600 -0.075 0.000 1.148 25 S CA 0.099 58.271 58.200 -0.047 0.000 0.837 25 S CB 1.413 64.585 63.200 -0.047 0.000 1.138 25 S HN 2.500 nan 8.310 nan 0.000 0.478 26 G N 0.095 108.862 108.800 -0.056 0.000 2.218 26 G HA2 -0.003 4.003 3.960 0.076 0.000 0.216 26 G HA3 -0.003 4.003 3.960 0.076 0.000 0.216 26 G C -0.326 174.542 174.900 -0.053 0.000 0.994 26 G CA 0.399 45.459 45.100 -0.065 0.000 0.637 26 G HN 1.081 nan 8.290 nan 0.000 0.505 27 D N -1.313 119.064 120.400 -0.038 0.000 2.725 27 D HA 0.449 5.134 4.640 0.076 0.000 0.292 27 D C -0.192 176.184 176.300 0.126 0.000 1.288 27 D CA 0.351 54.375 54.000 0.040 0.000 0.784 27 D CB 0.282 41.117 40.800 0.059 0.000 1.308 27 D HN 0.041 nan 8.370 nan 0.000 0.429 28 T N 2.338 117.020 114.554 0.214 0.000 2.758 28 T HA 0.028 4.423 4.350 0.076 0.000 0.281 28 T C 1.190 176.108 174.700 0.363 0.000 0.963 28 T CA 0.101 62.355 62.100 0.257 0.000 1.201 28 T CB -0.358 68.649 68.868 0.232 0.000 0.906 28 T HN 0.272 nan 8.240 nan 0.000 0.528 29 F N 4.937 124.987 119.950 0.168 0.000 2.043 29 F HA -0.183 4.389 4.527 0.075 0.000 0.297 29 F C 1.957 177.944 175.800 0.313 0.000 1.118 29 F CA 1.645 59.773 58.000 0.215 0.000 1.202 29 F CB -0.372 38.696 39.000 0.113 0.000 0.965 29 F HN 0.724 nan 8.300 nan 0.000 0.482 30 I N -1.190 119.526 120.570 0.244 0.000 3.369 30 I HA -0.072 4.143 4.170 0.076 0.000 0.288 30 I C 1.365 177.520 176.117 0.063 0.000 1.321 30 I CA 0.954 62.311 61.300 0.096 0.000 1.358 30 I CB -0.523 37.560 38.000 0.138 0.000 1.038 30 I HN 0.149 nan 8.210 nan 0.000 0.516 31 R N -0.416 120.174 120.500 0.150 0.000 2.397 31 R HA 0.280 4.666 4.340 0.076 0.000 0.241 31 R C -0.826 175.372 176.300 -0.171 0.000 0.914 31 R CA -0.077 56.033 56.100 0.016 0.000 1.071 31 R CB 0.392 30.781 30.300 0.148 0.000 1.116 31 R HN 0.310 nan 8.270 nan 0.000 0.524 32 Y N -0.067 120.122 120.300 -0.186 0.000 2.499 32 Y HA 0.263 4.859 4.550 0.076 0.000 0.347 32 Y C 0.368 175.938 175.900 -0.550 0.000 0.987 32 Y CA -1.310 56.553 58.100 -0.395 0.000 1.044 32 Y CB 1.902 40.007 38.460 -0.593 0.000 1.245 32 Y HN -0.127 nan 8.280 nan 0.000 0.461 33 S N 1.506 116.963 115.700 -0.407 0.000 2.608 33 S HA 0.814 5.330 4.470 0.076 0.000 0.291 33 S C -1.227 173.051 174.600 -0.537 0.000 1.146 33 S CA -0.602 57.425 58.200 -0.288 0.000 1.043 33 S CB 0.819 63.930 63.200 -0.149 0.000 1.037 33 S HN 0.344 nan 8.310 nan 0.000 0.520 34 F N 0.345 120.231 119.950 -0.106 0.000 2.520 34 F HA 0.570 5.142 4.527 0.074 0.000 0.322 34 F C 0.627 176.316 175.800 -0.185 0.000 1.103 34 F CA -0.507 57.393 58.000 -0.167 0.000 0.926 34 F CB 2.515 41.409 39.000 -0.175 0.000 1.154 34 F HN 0.569 nan 8.300 nan 0.000 0.453 35 T N 0.973 115.430 114.554 -0.162 0.000 2.932 35 T HA 0.430 4.825 4.350 0.076 0.000 0.289 35 T C -1.527 172.938 174.700 -0.391 0.000 1.039 35 T CA -0.644 61.323 62.100 -0.221 0.000 1.024 35 T CB 1.113 69.863 68.868 -0.196 0.000 1.090 35 T HN 0.431 nan 8.240 nan 0.000 0.496 36 W N 1.104 122.280 121.300 -0.206 0.000 2.600 36 W HA 0.642 5.345 4.660 0.072 0.000 0.325 36 W C -1.164 175.308 176.519 -0.080 0.000 1.034 36 W CA -0.599 56.703 57.345 -0.071 0.000 1.226 36 W CB 1.506 30.965 29.460 -0.003 0.000 1.379 36 W HN 0.320 nan 8.180 nan 0.000 0.466 37 V N 4.539 124.630 119.914 0.295 0.000 2.487 37 V HA 0.576 4.741 4.120 0.076 0.000 0.298 37 V C -0.193 176.116 176.094 0.358 0.000 1.028 37 V CA -1.168 61.320 62.300 0.314 0.000 0.860 37 V CB 1.470 33.541 31.823 0.413 0.000 0.991 37 V HN 0.566 nan 8.190 nan 0.000 0.427 38 R N 2.955 123.557 120.500 0.170 0.000 2.758 38 R HA 0.834 5.220 4.340 0.076 0.000 0.265 38 R C -0.649 175.654 176.300 0.005 0.000 1.016 38 R CA -0.799 55.233 56.100 -0.113 0.000 1.040 38 R CB 1.453 31.436 30.300 -0.529 0.000 1.152 38 R HN 0.660 nan 8.270 nan 0.000 0.503 39 Q N 1.332 121.081 119.800 -0.085 0.000 2.526 39 Q HA 0.429 4.815 4.340 0.076 0.000 0.238 39 Q C -1.459 174.526 176.000 -0.025 0.000 0.866 39 Q CA -0.534 55.286 55.803 0.027 0.000 0.801 39 Q CB 1.801 30.638 28.738 0.164 0.000 1.380 39 Q HN 0.925 nan 8.270 nan 0.000 0.446 40 A N 4.679 127.491 122.820 -0.013 0.000 2.406 40 A HA 0.457 4.822 4.320 0.076 0.000 0.243 40 A C -2.144 175.465 177.584 0.041 0.000 1.082 40 A CA -0.888 51.155 52.037 0.011 0.000 0.786 40 A CB -0.211 18.807 19.000 0.031 0.000 1.029 40 A HN 0.629 nan 8.150 nan 0.000 0.495 41 P HA 0.122 nan 4.420 nan 0.000 0.261 41 P C 0.762 178.104 177.300 0.070 0.000 1.203 41 P CA 1.580 64.722 63.100 0.070 0.000 0.767 41 P CB 0.304 32.061 31.700 0.095 0.000 0.785 42 G N 1.911 110.750 108.800 0.065 0.000 2.176 42 G HA2 -0.202 3.804 3.960 0.076 0.000 0.253 42 G HA3 -0.202 3.804 3.960 0.076 0.000 0.253 42 G C 0.154 175.087 174.900 0.055 0.000 0.979 42 G CA -0.050 45.087 45.100 0.060 0.000 0.641 42 G HN 0.544 nan 8.290 nan 0.000 0.530 43 Q N -0.295 119.539 119.800 0.057 0.000 2.699 43 Q HA 0.758 5.143 4.340 0.076 0.000 0.240 43 Q C 1.067 177.105 176.000 0.064 0.000 1.033 43 Q CA 0.268 56.104 55.803 0.056 0.000 0.938 43 Q CB 0.586 29.357 28.738 0.055 0.000 1.312 43 Q HN 0.524 nan 8.270 nan 0.000 0.507 44 G N -0.680 108.160 108.800 0.067 0.000 2.543 44 G HA2 0.551 4.556 3.960 0.076 0.000 0.267 44 G HA3 0.551 4.556 3.960 0.076 0.000 0.267 44 G C -0.864 174.099 174.900 0.105 0.000 1.406 44 G CA -0.710 44.436 45.100 0.076 0.000 1.048 44 G HN 0.375 nan 8.290 nan 0.000 0.548 45 L N 0.081 121.377 121.223 0.122 0.000 2.349 45 L HA 0.397 4.783 4.340 0.076 0.000 0.275 45 L C 0.232 177.216 176.870 0.190 0.000 1.115 45 L CA -0.137 54.810 54.840 0.179 0.000 0.820 45 L CB 1.262 43.438 42.059 0.196 0.000 1.135 45 L HN 0.531 nan 8.230 nan 0.000 0.445 46 E N 2.498 122.825 120.200 0.211 0.000 2.216 46 E HA 0.130 4.525 4.350 0.076 0.000 0.260 46 E C -1.458 175.319 176.600 0.295 0.000 0.880 46 E CA -0.796 55.739 56.400 0.224 0.000 0.765 46 E CB 1.148 30.944 29.700 0.160 0.000 1.174 46 E HN 0.474 nan 8.360 nan 0.000 0.417 47 W N 6.375 127.762 121.300 0.146 0.000 2.251 47 W HA 0.092 4.796 4.660 0.074 0.000 0.327 47 W C 0.299 176.922 176.519 0.173 0.000 1.361 47 W CA 0.284 57.720 57.345 0.152 0.000 1.234 47 W CB 0.651 30.178 29.460 0.113 0.000 1.212 47 W HN 0.716 nan 8.180 nan 0.000 0.557 48 M N 4.033 123.499 119.600 -0.222 0.000 2.925 48 M HA 0.368 4.894 4.480 0.076 0.000 0.249 48 M C 0.907 176.920 176.300 -0.478 0.000 1.439 48 M CA 0.816 56.045 55.300 -0.118 0.000 1.217 48 M CB 0.425 33.063 32.600 0.063 0.000 1.245 48 M HN 0.486 nan 8.290 nan 0.000 0.552 49 G N 0.282 108.493 108.800 -0.982 0.000 2.466 49 G HA2 0.545 4.551 3.960 0.076 0.000 0.291 49 G HA3 0.545 4.551 3.960 0.076 0.000 0.291 49 G C -2.032 172.435 174.900 -0.722 0.000 1.460 49 G CA -0.730 43.781 45.100 -0.982 0.000 0.791 49 G HN 0.132 nan 8.290 nan 0.000 0.505 50 R N 0.076 120.363 120.500 -0.355 0.000 2.725 50 R HA 0.776 5.161 4.340 0.076 0.000 0.277 50 R C -1.038 175.245 176.300 -0.030 0.000 0.987 50 R CA -0.739 55.331 56.100 -0.049 0.000 0.901 50 R CB 2.232 32.664 30.300 0.220 0.000 1.207 50 R HN 0.653 nan 8.270 nan 0.000 0.463 51 I N 0.319 120.906 120.570 0.028 0.000 4.371 51 I HA 0.459 4.674 4.170 0.076 0.000 0.216 51 I C -0.321 175.823 176.117 0.046 0.000 0.978 51 I CA -0.362 60.949 61.300 0.018 0.000 1.572 51 I CB 2.330 40.373 38.000 0.071 0.000 1.275 51 I HN 0.739 nan 8.210 nan 0.000 0.399 52 T N -0.026 114.542 114.554 0.023 0.000 3.434 52 T HA 0.129 4.525 4.350 0.076 0.000 0.279 52 T C 1.145 175.867 174.700 0.036 0.000 0.955 52 T CA 0.461 62.576 62.100 0.025 0.000 1.048 52 T CB 0.108 68.926 68.868 -0.083 0.000 1.186 52 T HN 0.484 nan 8.240 nan 0.000 0.485 53 I N 1.679 122.257 120.570 0.014 0.000 2.264 53 I HA -0.018 4.198 4.170 0.076 0.000 0.248 53 I C 1.344 177.480 176.117 0.032 0.000 1.111 53 I CA 1.436 62.753 61.300 0.028 0.000 1.382 53 I CB -0.109 37.893 38.000 0.004 0.000 1.060 53 I HN 0.108 nan 8.210 nan 0.000 0.418 54 L N 0.104 121.340 121.223 0.022 0.000 2.567 54 L HA 0.128 4.513 4.340 0.076 0.000 0.225 54 L C 0.708 177.592 176.870 0.024 0.000 1.119 54 L CA 0.622 55.475 54.840 0.021 0.000 0.871 54 L CB -1.020 41.048 42.059 0.015 0.000 1.036 54 L HN 0.328 nan 8.230 nan 0.000 0.459 55 D N 0.220 120.640 120.400 0.034 0.000 2.689 55 D HA -0.197 4.489 4.640 0.076 0.000 0.237 55 D C -0.658 175.648 176.300 0.011 0.000 1.148 55 D CA 0.363 54.389 54.000 0.042 0.000 0.656 55 D CB -0.763 40.070 40.800 0.055 0.000 1.050 55 D HN 0.004 nan 8.370 nan 0.000 0.426 56 V N 0.404 120.303 119.914 -0.026 0.000 2.487 56 V HA 0.839 5.004 4.120 0.076 0.000 0.298 56 V C 0.493 176.463 176.094 -0.206 0.000 1.028 56 V CA -0.222 62.014 62.300 -0.106 0.000 0.860 56 V CB 1.731 33.486 31.823 -0.112 0.000 0.991 56 V HN 0.437 nan 8.190 nan 0.000 0.427 57 A N 3.781 126.433 122.820 -0.280 0.000 2.350 57 A HA 0.876 5.242 4.320 0.076 0.000 0.324 57 A C -1.010 176.164 177.584 -0.685 0.000 1.118 57 A CA -0.495 51.293 52.037 -0.414 0.000 0.783 57 A CB 0.856 19.665 19.000 -0.318 0.000 1.236 57 A HN 0.973 nan 8.150 nan 0.000 0.457 58 H N -0.319 118.506 119.070 -0.409 0.000 2.569 58 H HA 0.642 5.243 4.556 0.075 0.000 0.357 58 H C -1.436 173.617 175.328 -0.457 0.000 1.153 58 H CA -0.053 55.856 56.048 -0.232 0.000 1.193 58 H CB 1.596 31.396 29.762 0.063 0.000 1.602 58 H HN 0.669 nan 8.280 nan 0.000 0.523 59 Y N -0.318 120.146 120.300 0.273 0.000 2.633 59 Y HA 0.597 5.192 4.550 0.075 0.000 0.339 59 Y C -0.105 175.979 175.900 0.307 0.000 1.045 59 Y CA -1.506 56.697 58.100 0.172 0.000 1.098 59 Y CB 1.257 39.768 38.460 0.085 0.000 1.296 59 Y HN 0.687 nan 8.280 nan 0.000 0.494 60 A N 1.965 125.058 122.820 0.455 0.000 2.362 60 A HA 0.389 4.755 4.320 0.076 0.000 0.276 60 A C -1.890 175.815 177.584 0.202 0.000 1.153 60 A CA -1.308 50.972 52.037 0.405 0.000 0.813 60 A CB -0.093 19.159 19.000 0.419 0.000 1.081 60 A HN 0.659 nan 8.150 nan 0.000 0.507 61 P HA -0.263 nan 4.420 nan 0.000 0.222 61 P C 0.595 177.829 177.300 -0.110 0.000 1.147 61 P CA 1.799 64.829 63.100 -0.117 0.000 0.958 61 P CB -0.166 31.310 31.700 -0.373 0.000 0.788 62 H N -1.389 117.750 119.070 0.116 0.000 2.606 62 H HA 0.096 4.697 4.556 0.076 0.000 0.283 62 H C 0.854 176.230 175.328 0.080 0.000 1.084 62 H CA 0.662 56.762 56.048 0.087 0.000 1.191 62 H CB -1.092 28.721 29.762 0.085 0.000 1.289 62 H HN 0.260 nan 8.280 nan 0.000 0.628 63 L N 1.557 122.859 121.223 0.133 0.000 3.209 63 L HA 0.083 4.469 4.340 0.076 0.000 0.279 63 L C 0.552 177.428 176.870 0.010 0.000 1.301 63 L CA -0.272 54.617 54.840 0.081 0.000 1.004 63 L CB 0.218 42.332 42.059 0.091 0.000 1.402 63 L HN 0.202 nan 8.230 nan 0.000 0.577 64 Q N 0.459 120.278 119.800 0.032 0.000 3.019 64 Q HA -0.134 4.251 4.340 0.076 0.000 0.318 64 Q C 1.029 177.006 176.000 -0.040 0.000 1.279 64 Q CA 0.780 56.586 55.803 0.006 0.000 1.120 64 Q CB -0.925 27.832 28.738 0.030 0.000 1.252 64 Q HN 0.547 nan 8.270 nan 0.000 0.474 65 G N 2.729 111.472 108.800 -0.095 0.000 2.244 65 G HA2 -0.356 3.649 3.960 0.076 0.000 0.274 65 G HA3 -0.356 3.649 3.960 0.076 0.000 0.274 65 G C 0.775 175.596 174.900 -0.132 0.000 1.002 65 G CA 0.700 45.718 45.100 -0.137 0.000 0.740 65 G HN 0.687 nan 8.290 nan 0.000 0.516 66 R N -1.149 119.283 120.500 -0.114 0.000 2.312 66 R HA 0.381 4.766 4.340 0.076 0.000 0.205 66 R C 0.732 176.956 176.300 -0.126 0.000 0.904 66 R CA 0.637 56.682 56.100 -0.090 0.000 1.052 66 R CB 0.824 31.099 30.300 -0.043 0.000 1.014 66 R HN 0.458 nan 8.270 nan 0.000 0.503 67 V N 0.200 119.992 119.914 -0.204 0.000 2.823 67 V HA 0.528 4.693 4.120 0.076 0.000 0.312 67 V C -1.214 174.632 176.094 -0.412 0.000 1.072 67 V CA -0.257 61.904 62.300 -0.230 0.000 0.937 67 V CB 2.424 34.166 31.823 -0.134 0.000 1.013 67 V HN -0.020 nan 8.190 nan 0.000 0.430 68 T N 7.092 121.529 114.554 -0.194 0.000 3.071 68 T HA 0.540 4.936 4.350 0.076 0.000 0.311 68 T C -0.913 173.880 174.700 0.154 0.000 1.042 68 T CA -0.136 61.937 62.100 -0.046 0.000 1.028 68 T CB 1.136 69.965 68.868 -0.065 0.000 1.068 68 T HN 0.584 nan 8.240 nan 0.000 0.451 69 I N 3.756 124.555 120.570 0.382 0.000 2.354 69 I HA 0.542 4.757 4.170 0.076 0.000 0.292 69 I C 0.596 176.829 176.117 0.194 0.000 0.989 69 I CA -0.515 60.917 61.300 0.220 0.000 1.188 69 I CB 1.762 39.876 38.000 0.190 0.000 1.342 69 I HN 0.704 nan 8.210 nan 0.000 0.457 70 T N 2.453 117.132 114.554 0.208 0.000 2.887 70 T HA 0.922 5.317 4.350 0.076 0.000 0.292 70 T C -0.664 174.211 174.700 0.292 0.000 1.087 70 T CA -0.941 61.281 62.100 0.203 0.000 1.009 70 T CB 2.315 71.263 68.868 0.134 0.000 1.203 70 T HN 0.669 nan 8.240 nan 0.000 0.518 71 A N 0.401 123.382 122.820 0.269 0.000 2.539 71 A HA 0.746 5.112 4.320 0.076 0.000 0.296 71 A C -1.697 176.057 177.584 0.282 0.000 1.073 71 A CA -0.688 51.541 52.037 0.321 0.000 0.700 71 A CB 1.898 21.097 19.000 0.332 0.000 1.296 71 A HN 0.860 nan 8.150 nan 0.000 0.405 72 D N 0.936 121.471 120.400 0.224 0.000 2.421 72 D HA 0.282 4.968 4.640 0.076 0.000 0.254 72 D C 0.410 176.655 176.300 -0.091 0.000 1.238 72 D CA -0.344 53.715 54.000 0.098 0.000 0.919 72 D CB 1.142 42.026 40.800 0.140 0.000 1.152 72 D HN 0.511 nan 8.370 nan 0.000 0.552 73 K N 1.072 121.497 120.400 0.041 0.000 2.209 73 K HA -0.107 4.259 4.320 0.076 0.000 0.204 73 K C 1.716 178.244 176.600 -0.122 0.000 1.048 73 K CA 0.662 56.963 56.287 0.024 0.000 0.940 73 K CB 0.119 32.723 32.500 0.173 0.000 0.729 73 K HN 0.192 nan 8.250 nan 0.000 0.451 74 S N 0.675 116.326 115.700 -0.081 0.000 2.419 74 S HA -0.102 4.413 4.470 0.076 0.000 0.233 74 S C 1.630 176.151 174.600 -0.131 0.000 1.016 74 S CA 1.723 59.879 58.200 -0.073 0.000 0.974 74 S CB -0.086 63.093 63.200 -0.035 0.000 0.786 74 S HN 0.522 nan 8.310 nan 0.000 0.492 75 T N -3.036 111.385 114.554 -0.220 0.000 3.058 75 T HA 0.362 4.758 4.350 0.076 0.000 0.278 75 T C 0.346 174.772 174.700 -0.457 0.000 0.974 75 T CA 0.424 62.378 62.100 -0.244 0.000 0.893 75 T CB 0.022 68.803 68.868 -0.145 0.000 1.138 75 T HN 0.095 nan 8.240 nan 0.000 0.529 76 S N 1.240 116.415 115.700 -0.875 0.000 3.628 76 S HA -0.125 4.391 4.470 0.076 0.000 0.373 76 S C -0.024 173.944 174.600 -1.053 0.000 0.968 76 S CA 0.803 57.993 58.200 -1.682 0.000 1.215 76 S CB -1.801 60.990 63.200 -0.682 0.000 0.912 76 S HN 0.811 nan 8.310 nan 0.000 0.495 77 T N 1.373 115.434 114.554 -0.821 0.000 2.881 77 T HA 0.515 4.910 4.350 0.076 0.000 0.291 77 T C 0.175 174.635 174.700 -0.400 0.000 0.990 77 T CA -0.534 61.265 62.100 -0.501 0.000 0.976 77 T CB 1.598 70.172 68.868 -0.491 0.000 0.970 77 T HN 0.124 nan 8.240 nan 0.000 0.438 78 V N 3.882 123.587 119.914 -0.347 0.000 2.644 78 V HA 0.569 4.734 4.120 0.076 0.000 0.295 78 V C -0.935 175.075 176.094 -0.140 0.000 1.053 78 V CA -0.654 61.577 62.300 -0.116 0.000 0.987 78 V CB 0.808 32.555 31.823 -0.127 0.000 1.006 78 V HN 0.794 nan 8.190 nan 0.000 0.472 79 Y N 2.640 123.075 120.300 0.224 0.000 2.570 79 Y HA 0.689 5.285 4.550 0.076 0.000 0.345 79 Y C -0.309 175.527 175.900 -0.106 0.000 1.014 79 Y CA -1.045 57.108 58.100 0.089 0.000 1.063 79 Y CB 1.975 40.435 38.460 0.000 0.000 1.272 79 Y HN 0.351 nan 8.280 nan 0.000 0.477 80 L N 3.031 124.075 121.223 -0.299 0.000 2.504 80 L HA 0.439 4.824 4.340 0.076 0.000 0.265 80 L C -1.110 175.506 176.870 -0.423 0.000 0.975 80 L CA -0.214 54.207 54.840 -0.698 0.000 0.864 80 L CB 1.351 42.291 42.059 -1.866 0.000 1.212 80 L HN 0.896 nan 8.230 nan 0.000 0.416 81 E N 4.867 124.919 120.200 -0.247 0.000 2.227 81 E HA 0.806 5.201 4.350 0.076 0.000 0.268 81 E C -1.615 174.864 176.600 -0.201 0.000 0.990 81 E CA -0.583 55.697 56.400 -0.202 0.000 0.856 81 E CB 1.830 31.447 29.700 -0.138 0.000 1.159 81 E HN 0.672 nan 8.360 nan 0.000 0.401 82 L N 2.010 123.227 121.223 -0.009 0.000 2.672 82 L HA 0.476 4.862 4.340 0.076 0.000 0.256 82 L C -0.772 176.110 176.870 0.021 0.000 0.946 82 L CA -0.833 54.012 54.840 0.009 0.000 0.889 82 L CB 2.109 44.171 42.059 0.004 0.000 1.441 82 L HN 0.537 nan 8.230 nan 0.000 0.418 83 R N -0.041 120.482 120.500 0.038 0.000 2.778 83 R HA 0.391 4.777 4.340 0.076 0.000 0.277 83 R C 0.918 177.248 176.300 0.050 0.000 0.977 83 R CA -0.211 55.910 56.100 0.036 0.000 0.950 83 R CB 2.071 32.392 30.300 0.036 0.000 1.165 83 R HN 0.816 nan 8.270 nan 0.000 0.474 84 S N 0.597 116.321 115.700 0.038 0.000 2.387 84 S HA -0.203 4.313 4.470 0.076 0.000 0.230 84 S C 1.129 175.770 174.600 0.068 0.000 1.035 84 S CA 1.941 60.171 58.200 0.049 0.000 1.014 84 S CB -0.247 62.965 63.200 0.019 0.000 0.836 84 S HN 0.796 nan 8.310 nan 0.000 0.466 85 D N 0.282 120.717 120.400 0.058 0.000 2.400 85 D HA 0.065 4.750 4.640 0.076 0.000 0.243 85 D C 0.105 176.456 176.300 0.086 0.000 1.184 85 D CA 0.041 54.080 54.000 0.065 0.000 0.853 85 D CB -0.295 40.533 40.800 0.047 0.000 0.944 85 D HN 0.287 nan 8.370 nan 0.000 0.501 86 D N -0.206 120.261 120.400 0.110 0.000 2.369 86 D HA 0.030 4.715 4.640 0.076 0.000 0.211 86 D C -0.064 176.369 176.300 0.221 0.000 1.077 86 D CA 0.190 54.289 54.000 0.165 0.000 0.842 86 D CB 0.452 41.344 40.800 0.153 0.000 0.947 86 D HN 0.060 nan 8.370 nan 0.000 0.509 87 T N 1.320 115.975 114.554 0.168 0.000 2.817 87 T HA 0.515 4.910 4.350 0.076 0.000 0.295 87 T C 0.118 174.903 174.700 0.142 0.000 0.958 87 T CA 0.125 62.334 62.100 0.182 0.000 1.157 87 T CB 0.736 69.708 68.868 0.173 0.000 0.898 87 T HN 0.147 nan 8.240 nan 0.000 0.536 88 A N 3.136 126.048 122.820 0.154 0.000 2.522 88 A HA 0.563 4.928 4.320 0.076 0.000 0.291 88 A C -1.211 176.369 177.584 -0.006 0.000 1.039 88 A CA -0.765 51.270 52.037 -0.002 0.000 0.643 88 A CB 0.732 19.621 19.000 -0.186 0.000 1.310 88 A HN 0.541 nan 8.150 nan 0.000 0.436 89 V N 1.445 121.288 119.914 -0.119 0.000 2.406 89 V HA 0.377 4.542 4.120 0.076 0.000 0.272 89 V C -1.038 174.871 176.094 -0.309 0.000 1.043 89 V CA 0.142 62.337 62.300 -0.175 0.000 0.915 89 V CB 0.322 31.968 31.823 -0.295 0.000 0.988 89 V HN 0.637 nan 8.190 nan 0.000 0.466 90 Y N 5.056 125.278 120.300 -0.131 0.000 2.326 90 Y HA 0.531 5.128 4.550 0.079 0.000 0.337 90 Y C -0.089 175.862 175.900 0.084 0.000 1.023 90 Y CA -0.315 57.833 58.100 0.080 0.000 1.143 90 Y CB 1.044 39.597 38.460 0.154 0.000 1.183 90 Y HN 0.484 nan 8.280 nan 0.000 0.485 91 F N 2.275 122.496 119.950 0.451 0.000 2.450 91 F HA 0.509 5.075 4.527 0.066 0.000 0.332 91 F C 0.078 175.884 175.800 0.010 0.000 1.093 91 F CA -1.204 56.987 58.000 0.319 0.000 1.003 91 F CB 1.197 40.468 39.000 0.452 0.000 1.151 91 F HN 0.448 nan 8.300 nan 0.000 0.474 92 c N 3.031 121.535 118.600 -0.160 0.000 2.435 92 c HA 0.983 5.599 4.570 0.076 0.000 0.333 92 c C -0.486 173.284 174.090 -0.535 0.000 1.202 92 c CA -0.127 55.614 56.329 -0.980 0.000 1.830 92 c CB -0.179 41.603 42.510 -1.213 0.000 2.326 92 c HN 1.046 nan 8.230 nan 0.000 0.507 93 A N 3.403 125.844 122.820 -0.631 0.000 2.610 93 A HA 0.975 5.341 4.320 0.076 0.000 0.291 93 A C -0.490 176.853 177.584 -0.403 0.000 1.086 93 A CA 0.124 51.767 52.037 -0.657 0.000 0.677 93 A CB 1.101 19.235 19.000 -1.444 0.000 1.278 93 A HN 2.099 nan 8.150 nan 0.000 0.414 94 G N -1.373 107.217 108.800 -0.350 0.000 2.682 94 G HA2 0.765 4.771 3.960 0.076 0.000 0.290 94 G HA3 0.765 4.771 3.960 0.076 0.000 0.290 94 G C -1.757 173.055 174.900 -0.147 0.000 1.425 94 G CA 0.012 44.875 45.100 -0.395 0.000 0.807 94 G HN 1.946 nan 8.290 nan 0.000 0.482 95 V N -0.661 119.192 119.914 -0.102 0.000 3.147 95 V HA 0.676 4.841 4.120 0.076 0.000 0.306 95 V C -1.634 174.421 176.094 -0.066 0.000 1.209 95 V CA -1.035 61.293 62.300 0.048 0.000 1.023 95 V CB 2.032 33.816 31.823 -0.065 0.000 1.059 95 V HN 0.987 nan 8.190 nan 0.000 0.435 96 Y N 2.986 123.067 120.300 -0.366 0.000 2.359 96 Y HA 0.411 5.006 4.550 0.075 0.000 0.330 96 Y C 1.087 176.707 175.900 -0.466 0.000 1.143 96 Y CA 0.186 57.752 58.100 -0.891 0.000 1.318 96 Y CB 1.393 39.471 38.460 -0.636 0.000 1.234 96 Y HN 0.751 nan 8.280 nan 0.000 0.522 97 E N 3.468 123.072 120.200 -0.994 0.000 2.413 97 E HA 0.292 4.687 4.350 0.076 0.000 0.203 97 E C 0.929 177.030 176.600 -0.832 0.000 0.957 97 E CA 0.758 56.748 56.400 -0.684 0.000 0.950 97 E CB 0.496 29.935 29.700 -0.435 0.000 0.957 97 E HN 0.959 nan 8.360 nan 0.000 0.497 98 G N 1.516 109.400 108.800 -1.528 0.000 2.342 98 G HA2 -0.166 3.839 3.960 0.076 0.000 0.220 98 G HA3 -0.166 3.839 3.960 0.076 0.000 0.220 98 G C -0.702 173.922 174.900 -0.460 0.000 1.243 98 G CA -0.513 44.026 45.100 -0.936 0.000 1.083 98 G HN 0.060 nan 8.290 nan 0.000 0.500 99 E N 0.587 120.693 120.200 -0.157 0.000 2.303 99 E HA 0.222 4.617 4.350 0.076 0.000 0.211 99 E C 0.149 176.708 176.600 -0.069 0.000 1.223 99 E CA 0.038 56.412 56.400 -0.043 0.000 1.344 99 E CB -0.166 29.538 29.700 0.007 0.000 1.299 99 E HN 0.342 nan 8.360 nan 0.000 0.441 100 L N 1.257 122.491 121.223 0.018 0.000 2.257 100 L HA 0.252 4.637 4.340 0.076 0.000 0.290 100 L C 1.087 177.974 176.870 0.027 0.000 1.044 100 L CA -0.471 54.312 54.840 -0.095 0.000 0.810 100 L CB 1.033 42.916 42.059 -0.294 0.000 1.193 100 L HN -0.077 nan 8.230 nan 0.000 0.425 101 K N 1.882 122.218 120.400 -0.107 0.000 2.172 101 K HA 0.147 4.513 4.320 0.076 0.000 0.203 101 K C 0.523 176.979 176.600 -0.240 0.000 1.040 101 K CA 0.846 57.012 56.287 -0.202 0.000 0.974 101 K CB 0.467 32.724 32.500 -0.405 0.000 0.857 101 K HN 0.475 nan 8.250 nan 0.000 0.464 102 H N -0.903 118.202 119.070 0.059 0.000 2.458 102 H HA 0.227 4.829 4.556 0.076 0.000 0.330 102 H C -0.804 174.519 175.328 -0.008 0.000 1.111 102 H CA -0.564 55.541 56.048 0.094 0.000 1.245 102 H CB 0.604 30.379 29.762 0.022 0.000 1.456 102 H HN 0.106 nan 8.280 nan 0.000 0.488 103 W N 0.442 121.774 121.300 0.054 0.000 2.882 103 W HA 0.502 5.211 4.660 0.082 0.000 0.345 103 W C 0.565 177.112 176.519 0.046 0.000 1.125 103 W CA -0.742 56.605 57.345 0.004 0.000 1.167 103 W CB 1.285 30.690 29.460 -0.092 0.000 1.431 103 W HN 0.700 nan 8.180 nan 0.000 0.543 104 G N 0.528 109.517 108.800 0.316 0.000 2.535 104 G HA2 0.288 4.293 3.960 0.076 0.000 0.303 104 G HA3 0.288 4.293 3.960 0.076 0.000 0.303 104 G C 0.533 175.645 174.900 0.353 0.000 1.237 104 G CA -0.430 44.818 45.100 0.247 0.000 0.986 104 G HN 0.508 nan 8.290 nan 0.000 0.494 105 Q N -0.424 119.535 119.800 0.267 0.000 2.369 105 Q HA 0.220 4.606 4.340 0.076 0.000 0.206 105 Q C 0.887 177.110 176.000 0.372 0.000 0.963 105 Q CA 1.040 57.006 55.803 0.271 0.000 0.894 105 Q CB -0.239 28.593 28.738 0.156 0.000 0.965 105 Q HN 1.758 nan 8.270 nan 0.000 0.475 106 G N 0.074 109.069 108.800 0.325 0.000 2.663 106 G HA2 -0.117 3.889 3.960 0.076 0.000 0.686 106 G HA3 -0.117 3.889 3.960 0.076 0.000 0.686 106 G C -0.923 173.966 174.900 -0.019 0.000 1.246 106 G CA -0.287 44.793 45.100 -0.034 0.000 0.795 106 G HN 0.208 nan 8.290 nan 0.000 0.627 107 T N 1.377 115.911 114.554 -0.034 0.000 2.879 107 T HA 0.523 4.918 4.350 0.076 0.000 0.290 107 T C -0.138 174.591 174.700 0.047 0.000 0.993 107 T CA -0.450 61.677 62.100 0.045 0.000 0.975 107 T CB 1.642 70.578 68.868 0.114 0.000 0.981 107 T HN 1.268 nan 8.240 nan 0.000 0.439 108 L N 4.983 126.220 121.223 0.024 0.000 2.331 108 L HA 0.657 5.043 4.340 0.076 0.000 0.278 108 L C -0.927 175.987 176.870 0.074 0.000 1.106 108 L CA 0.032 54.898 54.840 0.044 0.000 0.824 108 L CB 0.576 42.638 42.059 0.005 0.000 1.142 108 L HN 0.450 nan 8.230 nan 0.000 0.443 109 V N 4.690 124.691 119.914 0.145 0.000 2.380 109 V HA 0.380 4.546 4.120 0.076 0.000 0.286 109 V C -0.054 176.124 176.094 0.141 0.000 1.015 109 V CA -0.480 61.883 62.300 0.104 0.000 0.834 109 V CB 1.436 33.278 31.823 0.032 0.000 1.009 109 V HN 0.882 nan 8.190 nan 0.000 0.428 110 T N 4.491 119.109 114.554 0.107 0.000 2.799 110 T HA 0.553 4.948 4.350 0.076 0.000 0.286 110 T C -0.177 174.635 174.700 0.187 0.000 0.973 110 T CA -0.322 61.876 62.100 0.164 0.000 1.035 110 T CB 1.627 70.581 68.868 0.142 0.000 0.932 110 T HN 0.310 nan 8.240 nan 0.000 0.469 111 V N 3.279 123.310 119.914 0.194 0.000 2.350 111 V HA 0.740 4.905 4.120 0.076 0.000 0.285 111 V C -0.020 176.164 176.094 0.151 0.000 1.014 111 V CA -0.413 61.977 62.300 0.150 0.000 0.831 111 V CB 1.215 33.099 31.823 0.101 0.000 1.000 111 V HN 0.955 nan 8.190 nan 0.000 0.433 112 S N 2.776 118.560 115.700 0.140 0.000 2.588 112 S HA 0.416 4.931 4.470 0.076 0.000 0.269 112 S C 0.746 175.296 174.600 -0.083 0.000 1.157 112 S CA 0.204 58.401 58.200 -0.005 0.000 0.824 112 S CB 2.153 65.288 63.200 -0.108 0.000 1.126 112 S HN 0.902 nan 8.310 nan 0.000 0.464 113 S N 1.467 117.069 115.700 -0.163 0.000 2.548 113 S HA 0.475 4.991 4.470 0.076 0.000 0.215 113 S C 0.932 175.400 174.600 -0.220 0.000 0.976 113 S CA 0.284 58.402 58.200 -0.137 0.000 0.908 113 S CB -0.346 62.791 63.200 -0.105 0.000 0.781 113 S HN 1.158 nan 8.310 nan 0.000 0.519 114 A N 1.650 124.191 122.820 -0.463 0.000 2.409 114 A HA 0.608 4.974 4.320 0.076 0.000 0.246 114 A C 0.351 177.734 177.584 -0.336 0.000 1.099 114 A CA -0.277 51.403 52.037 -0.595 0.000 0.789 114 A CB 0.123 18.364 19.000 -1.263 0.000 1.053 114 A HN 0.431 nan 8.150 nan 0.000 0.503 115 S N -0.409 115.227 115.700 -0.106 0.000 2.532 115 S HA 0.486 5.002 4.470 0.076 0.000 0.301 115 S C -0.103 174.694 174.600 0.328 0.000 1.083 115 S CA -0.550 57.724 58.200 0.123 0.000 1.025 115 S CB 1.489 64.730 63.200 0.068 0.000 1.056 115 S HN 0.750 nan 8.310 nan 0.000 0.494 116 T N 3.357 118.137 114.554 0.377 0.000 2.866 116 T HA 0.079 4.475 4.350 0.076 0.000 0.293 116 T C 0.037 174.915 174.700 0.297 0.000 1.005 116 T CA 0.632 62.954 62.100 0.370 0.000 1.162 116 T CB -0.197 68.787 68.868 0.192 0.000 0.968 116 T HN 0.499 nan 8.240 nan 0.000 0.530 117 K N 1.955 122.570 120.400 0.358 0.000 2.513 117 K HA 0.550 4.916 4.320 0.076 0.000 0.251 117 K C 0.162 176.929 176.600 0.279 0.000 0.939 117 K CA -0.772 55.670 56.287 0.258 0.000 0.793 117 K CB 1.666 34.289 32.500 0.206 0.000 1.241 117 K HN 0.710 nan 8.250 nan 0.000 0.431 118 G N 3.395 112.321 108.800 0.209 0.000 2.539 118 G HA2 0.342 4.348 3.960 0.076 0.000 0.258 118 G HA3 0.342 4.348 3.960 0.076 0.000 0.258 118 G C -2.430 172.505 174.900 0.058 0.000 1.202 118 G CA -1.002 44.199 45.100 0.168 0.000 0.851 118 G HN 0.463 nan 8.290 nan 0.000 0.556 119 P HA 0.274 nan 4.420 nan 0.000 0.284 119 P C -0.482 176.741 177.300 -0.128 0.000 1.258 119 P CA -0.425 62.642 63.100 -0.055 0.000 0.824 119 P CB 1.694 33.271 31.700 -0.206 0.000 1.038 120 S N 0.495 116.079 115.700 -0.193 0.000 2.499 120 S HA 0.331 4.847 4.470 0.076 0.000 0.279 120 S C -0.037 174.155 174.600 -0.679 0.000 1.219 120 S CA -0.517 57.424 58.200 -0.431 0.000 1.062 120 S CB 0.435 63.340 63.200 -0.492 0.000 0.978 120 S HN 0.192 nan 8.310 nan 0.000 0.489 121 V N 5.247 124.786 119.914 -0.625 0.000 2.313 121 V HA 0.443 4.608 4.120 0.076 0.000 0.278 121 V C -1.038 174.818 176.094 -0.398 0.000 1.017 121 V CA -0.594 61.437 62.300 -0.449 0.000 0.823 121 V CB 0.001 31.684 31.823 -0.233 0.000 1.010 121 V HN 0.670 nan 8.190 nan 0.000 0.443 122 F N 6.532 126.502 119.950 0.033 0.000 2.422 122 F HA 0.626 5.198 4.527 0.075 0.000 0.333 122 F C -1.854 173.981 175.800 0.058 0.000 1.095 122 F CA -3.177 54.848 58.000 0.042 0.000 1.038 122 F CB 1.375 40.401 39.000 0.043 0.000 1.156 122 F HN 0.272 nan 8.300 nan 0.000 0.483 123 P HA 0.219 nan 4.420 nan 0.000 0.278 123 P C -0.864 176.543 177.300 0.178 0.000 1.238 123 P CA -0.337 62.879 63.100 0.193 0.000 0.794 123 P CB 1.711 33.507 31.700 0.160 0.000 0.955 124 L N 2.160 123.488 121.223 0.174 0.000 2.502 124 L HA 0.417 4.802 4.340 0.076 0.000 0.247 124 L C 0.587 177.521 176.870 0.107 0.000 1.180 124 L CA -0.721 54.198 54.840 0.133 0.000 0.956 124 L CB -0.071 42.073 42.059 0.141 0.000 1.282 124 L HN 0.405 nan 8.230 nan 0.000 0.470 125 A N 3.278 126.152 122.820 0.091 0.000 2.407 125 A HA 0.671 5.037 4.320 0.076 0.000 0.248 125 A C -2.112 175.499 177.584 0.045 0.000 1.082 125 A CA -0.723 51.358 52.037 0.073 0.000 0.785 125 A CB -0.291 18.751 19.000 0.070 0.000 1.020 125 A HN 0.417 nan 8.150 nan 0.000 0.489 126 P HA 0.404 nan 4.420 nan 0.000 0.273 126 P C 0.301 177.611 177.300 0.017 0.000 1.250 126 P CA -0.023 63.084 63.100 0.012 0.000 0.793 126 P CB 1.059 32.758 31.700 -0.001 0.000 1.011 127 S N -1.687 114.019 115.700 0.010 0.000 6.462 127 S HA 0.022 4.538 4.470 0.076 0.000 0.096 127 S C 1.499 176.102 174.600 0.006 0.000 1.299 127 S CA 0.053 58.259 58.200 0.010 0.000 1.233 127 S CB -0.737 62.470 63.200 0.011 0.000 1.853 127 S HN 0.355 nan 8.310 nan 0.000 0.591 128 S N 1.918 117.620 115.700 0.004 0.000 2.374 128 S HA 0.134 4.650 4.470 0.076 0.000 0.207 128 S C 0.270 174.869 174.600 -0.001 0.000 1.042 128 S CA 1.066 59.267 58.200 0.002 0.000 1.034 128 S CB -0.457 62.743 63.200 0.001 0.000 1.018 128 S HN 0.453 nan 8.310 nan 0.000 0.419 129 K N 0.088 120.486 120.400 -0.004 0.000 1.312 129 K HA -0.137 4.229 4.320 0.076 0.000 0.723 129 K C -0.049 176.547 176.600 -0.007 0.000 1.921 129 K CA 0.618 56.899 56.287 -0.009 0.000 1.159 129 K CB -1.734 30.756 32.500 -0.016 0.000 2.100 129 K HN 0.390 nan 8.250 nan 0.000 0.497 130 S N 2.383 118.077 115.700 -0.011 0.000 3.232 130 S HA 0.059 4.574 4.470 0.076 0.000 0.298 130 S C -0.043 174.554 174.600 -0.005 0.000 1.159 130 S CA 0.888 59.083 58.200 -0.008 0.000 1.240 130 S CB -1.155 62.039 63.200 -0.010 0.000 1.584 130 S HN 0.557 nan 8.310 nan 0.000 0.558 131 T N 1.639 116.192 114.554 -0.003 0.000 2.288 131 T HA -0.189 4.207 4.350 0.076 0.000 0.206 131 T C 1.010 175.710 174.700 -0.000 0.000 1.007 131 T CA 0.457 62.556 62.100 -0.001 0.000 1.345 131 T CB -0.433 68.435 68.868 -0.000 0.000 0.995 131 T HN 0.626 nan 8.240 nan 0.000 0.401 132 S N 2.453 118.154 115.700 0.001 0.000 4.083 132 S HA -0.213 4.302 4.470 0.076 0.000 0.252 132 S C 1.403 176.005 174.600 0.003 0.000 1.833 132 S CA 1.597 59.799 58.200 0.003 0.000 4.169 132 S CB -1.746 61.456 63.200 0.003 0.000 0.304 132 S HN 1.881 nan 8.310 nan 0.000 0.456 133 G N -0.468 108.333 108.800 0.002 0.000 3.038 133 G HA2 0.558 4.564 3.960 0.076 0.000 0.168 133 G HA3 0.558 4.564 3.960 0.076 0.000 0.168 133 G C 1.081 175.979 174.900 -0.003 0.000 1.559 133 G CA 1.211 46.312 45.100 0.002 0.000 0.990 133 G HN 1.742 nan 8.290 nan 0.000 0.765 134 G N -0.281 108.517 108.800 -0.002 0.000 2.699 134 G HA2 -0.290 3.715 3.960 0.076 0.000 0.347 134 G HA3 -0.290 3.715 3.960 0.076 0.000 0.347 134 G C 0.522 175.414 174.900 -0.013 0.000 1.225 134 G CA 1.366 46.462 45.100 -0.006 0.000 0.973 134 G HN 1.326 nan 8.290 nan 0.000 0.551 135 T N 1.293 115.835 114.554 -0.020 0.000 2.867 135 T HA 0.669 5.065 4.350 0.076 0.000 0.282 135 T C 0.216 174.891 174.700 -0.042 0.000 1.000 135 T CA 0.588 62.666 62.100 -0.036 0.000 1.042 135 T CB 1.421 70.267 68.868 -0.036 0.000 0.973 135 T HN 1.509 nan 8.240 nan 0.000 0.465 136 A N 1.972 124.752 122.820 -0.067 0.000 2.371 136 A HA 0.837 5.202 4.320 0.076 0.000 0.311 136 A C -0.498 177.016 177.584 -0.116 0.000 1.068 136 A CA -0.826 51.168 52.037 -0.072 0.000 0.744 136 A CB 1.199 20.161 19.000 -0.064 0.000 1.239 136 A HN 0.977 nan 8.150 nan 0.000 0.435 137 A N 1.951 124.719 122.820 -0.088 0.000 2.288 137 A HA 0.749 5.114 4.320 0.076 0.000 0.320 137 A C -0.569 176.956 177.584 -0.098 0.000 1.217 137 A CA -0.375 51.600 52.037 -0.104 0.000 0.840 137 A CB 0.122 19.095 19.000 -0.045 0.000 1.179 137 A HN 1.866 nan 8.150 nan 0.000 0.504 138 L N 0.207 121.332 121.223 -0.163 0.000 2.359 138 L HA 1.096 5.481 4.340 0.076 0.000 0.256 138 L C 0.056 176.874 176.870 -0.088 0.000 1.026 138 L CA -0.204 54.579 54.840 -0.094 0.000 0.828 138 L CB 1.321 43.316 42.059 -0.105 0.000 1.406 138 L HN 1.189 nan 8.230 nan 0.000 0.413 139 G N -1.299 107.586 108.800 0.141 0.000 2.490 139 G HA2 0.557 4.563 3.960 0.076 0.000 0.308 139 G HA3 0.557 4.563 3.960 0.076 0.000 0.308 139 G C -1.972 173.205 174.900 0.462 0.000 1.286 139 G CA -0.331 45.000 45.100 0.385 0.000 0.825 139 G HN 0.832 nan 8.290 nan 0.000 0.479 140 c N -0.644 118.222 118.600 0.444 0.000 2.634 140 c HA 0.765 5.381 4.570 0.076 0.000 0.313 140 c C -0.563 173.641 174.090 0.190 0.000 1.198 140 c CA -0.527 55.939 56.329 0.228 0.000 1.605 140 c CB 0.984 43.526 42.510 0.053 0.000 2.196 140 c HN 0.802 nan 8.230 nan 0.000 0.486 141 L N 3.825 125.140 121.223 0.154 0.000 2.294 141 L HA 0.645 5.031 4.340 0.076 0.000 0.283 141 L C -0.613 176.294 176.870 0.062 0.000 1.015 141 L CA 0.158 55.091 54.840 0.155 0.000 0.831 141 L CB 1.130 43.329 42.059 0.232 0.000 1.217 141 L HN 0.507 nan 8.230 nan 0.000 0.420 142 V N 5.794 125.743 119.914 0.058 0.000 2.284 142 V HA 0.339 4.504 4.120 0.076 0.000 0.260 142 V C 0.360 176.523 176.094 0.116 0.000 1.084 142 V CA -0.516 61.775 62.300 -0.016 0.000 0.894 142 V CB 0.184 31.957 31.823 -0.083 0.000 1.119 142 V HN 0.751 nan 8.190 nan 0.000 0.484 143 K N 2.743 123.179 120.400 0.060 0.000 2.098 143 K HA 0.340 4.706 4.320 0.076 0.000 0.258 143 K C -0.476 176.219 176.600 0.159 0.000 0.973 143 K CA -0.600 55.780 56.287 0.154 0.000 0.898 143 K CB 0.797 33.422 32.500 0.208 0.000 1.057 143 K HN 0.629 nan 8.250 nan 0.000 0.447 144 D N 2.309 122.796 120.400 0.145 0.000 3.478 144 D HA -0.254 4.432 4.640 0.076 0.000 0.219 144 D C -1.235 175.156 176.300 0.150 0.000 1.143 144 D CA 1.318 55.371 54.000 0.089 0.000 1.047 144 D CB -1.159 39.689 40.800 0.080 0.000 0.820 144 D HN 0.514 nan 8.370 nan 0.000 0.393 145 Y N -0.517 119.818 120.300 0.057 0.000 2.544 145 Y HA 0.745 5.333 4.550 0.063 0.000 0.342 145 Y C -1.744 174.281 175.900 0.208 0.000 1.062 145 Y CA -1.811 56.292 58.100 0.004 0.000 1.023 145 Y CB 1.505 39.816 38.460 -0.249 0.000 1.308 145 Y HN 0.060 nan 8.280 nan 0.000 0.457 146 F N 5.834 125.885 119.950 0.168 0.000 2.588 146 F HA 0.845 5.417 4.527 0.074 0.000 0.314 146 F C -3.132 172.904 175.800 0.393 0.000 1.134 146 F CA -2.123 56.017 58.000 0.233 0.000 0.961 146 F CB 2.822 41.899 39.000 0.127 0.000 1.239 146 F HN 0.471 nan 8.300 nan 0.000 0.448 147 P HA 0.302 nan 4.420 nan 0.000 0.332 147 P C -1.103 176.192 177.300 -0.009 0.000 1.256 147 P CA -0.381 62.362 63.100 -0.595 0.000 0.819 147 P CB 1.696 32.626 31.700 -1.283 0.000 1.377 148 E N 0.283 120.326 120.200 -0.261 0.000 2.408 148 E HA 0.199 4.594 4.350 0.076 0.000 0.259 148 E C -1.681 174.887 176.600 -0.052 0.000 1.110 148 E CA -0.810 55.476 56.400 -0.189 0.000 0.929 148 E CB -0.208 29.227 29.700 -0.442 0.000 0.971 148 E HN 0.414 nan 8.360 nan 0.000 0.438 149 P HA 0.411 nan 4.420 nan 0.000 0.317 149 P C -0.971 176.386 177.300 0.095 0.000 1.301 149 P CA -0.535 62.577 63.100 0.020 0.000 0.799 149 P CB 1.467 33.158 31.700 -0.016 0.000 1.344 150 V N -1.820 118.092 119.914 -0.003 0.000 3.120 150 V HA 0.508 4.673 4.120 0.076 0.000 0.303 150 V C -1.321 174.724 176.094 -0.082 0.000 1.238 150 V CA -0.320 61.927 62.300 -0.088 0.000 1.008 150 V CB 2.220 33.786 31.823 -0.427 0.000 1.064 150 V HN 0.617 nan 8.190 nan 0.000 0.434 151 T N 4.459 118.961 114.554 -0.086 0.000 2.792 151 T HA 0.679 5.074 4.350 0.076 0.000 0.280 151 T C -0.952 173.688 174.700 -0.101 0.000 0.990 151 T CA -0.308 61.750 62.100 -0.071 0.000 0.960 151 T CB 1.458 70.293 68.868 -0.055 0.000 0.939 151 T HN 0.590 nan 8.240 nan 0.000 0.439 152 V N 2.768 122.630 119.914 -0.087 0.000 2.540 152 V HA 0.763 4.928 4.120 0.076 0.000 0.302 152 V C -0.071 175.951 176.094 -0.120 0.000 1.035 152 V CA -0.555 61.663 62.300 -0.136 0.000 0.873 152 V CB 1.941 33.704 31.823 -0.100 0.000 0.992 152 V HN 0.884 nan 8.190 nan 0.000 0.428 153 S N 3.479 119.047 115.700 -0.220 0.000 2.599 153 S HA 0.768 5.284 4.470 0.076 0.000 0.287 153 S C -2.100 172.295 174.600 -0.341 0.000 1.105 153 S CA -0.521 57.595 58.200 -0.139 0.000 0.899 153 S CB 1.401 64.553 63.200 -0.080 0.000 1.100 153 S HN 0.560 nan 8.310 nan 0.000 0.482 154 W N 2.475 123.782 121.300 0.010 0.000 2.471 154 W HA 0.481 5.181 4.660 0.067 0.000 0.318 154 W C -0.014 176.530 176.519 0.042 0.000 1.034 154 W CA -0.311 57.055 57.345 0.036 0.000 1.224 154 W CB 0.837 30.322 29.460 0.042 0.000 1.335 154 W HN 0.814 nan 8.180 nan 0.000 0.452 155 N N 2.217 121.031 118.700 0.189 0.000 2.727 155 N HA -0.231 4.554 4.740 0.076 0.000 0.251 155 N C 0.224 175.771 175.510 0.063 0.000 1.040 155 N CA 1.532 54.655 53.050 0.122 0.000 0.712 155 N CB -1.756 36.826 38.487 0.159 0.000 0.912 155 N HN 0.527 nan 8.380 nan 0.000 0.545 156 S N -2.593 113.117 115.700 0.016 0.000 3.473 156 S HA -0.173 4.342 4.470 0.076 0.000 0.339 156 S C 1.411 176.022 174.600 0.019 0.000 1.148 156 S CA 1.962 60.161 58.200 -0.001 0.000 0.969 156 S CB -1.540 61.658 63.200 -0.003 0.000 0.936 156 S HN 1.762 nan 8.310 nan 0.000 0.530 157 G N -0.542 108.287 108.800 0.048 0.000 2.175 157 G HA2 -0.121 3.885 3.960 0.076 0.000 0.244 157 G HA3 -0.121 3.885 3.960 0.076 0.000 0.244 157 G C 0.820 175.758 174.900 0.063 0.000 0.982 157 G CA 0.844 45.978 45.100 0.057 0.000 0.641 157 G HN 1.664 nan 8.290 nan 0.000 0.527 158 A N -0.994 121.868 122.820 0.069 0.000 2.066 158 A HA 0.528 4.894 4.320 0.076 0.000 0.218 158 A C 1.176 178.806 177.584 0.077 0.000 1.157 158 A CA 1.649 53.721 52.037 0.059 0.000 0.670 158 A CB 0.067 19.098 19.000 0.051 0.000 0.804 158 A HN 1.240 nan 8.150 nan 0.000 0.453 159 L N 0.852 122.148 121.223 0.122 0.000 2.295 159 L HA 0.458 4.843 4.340 0.076 0.000 0.281 159 L C 0.969 177.903 176.870 0.106 0.000 1.018 159 L CA 0.825 55.741 54.840 0.127 0.000 0.841 159 L CB 1.302 43.489 42.059 0.213 0.000 1.218 159 L HN 0.302 nan 8.230 nan 0.000 0.424 160 T N -1.255 113.323 114.554 0.040 0.000 3.028 160 T HA 0.206 4.602 4.350 0.076 0.000 0.250 160 T C 0.760 175.427 174.700 -0.055 0.000 0.979 160 T CA 0.101 62.209 62.100 0.013 0.000 1.004 160 T CB -0.109 68.767 68.868 0.013 0.000 1.120 160 T HN 0.396 nan 8.240 nan 0.000 0.482 161 S N 1.331 116.997 115.700 -0.058 0.000 2.537 161 S HA 0.457 4.973 4.470 0.076 0.000 0.286 161 S C 1.555 176.057 174.600 -0.164 0.000 1.299 161 S CA 0.601 58.746 58.200 -0.091 0.000 1.067 161 S CB 0.141 63.306 63.200 -0.058 0.000 0.864 161 S HN 1.172 nan 8.310 nan 0.000 0.494 162 G N 1.396 110.059 108.800 -0.229 0.000 2.184 162 G HA2 -0.268 3.738 3.960 0.076 0.000 0.264 162 G HA3 -0.268 3.738 3.960 0.076 0.000 0.264 162 G C 0.255 174.832 174.900 -0.539 0.000 0.975 162 G CA 0.175 45.070 45.100 -0.342 0.000 0.642 162 G HN 1.406 nan 8.290 nan 0.000 0.536 163 V N -2.155 117.484 119.914 -0.458 0.000 2.649 163 V HA 0.788 4.954 4.120 0.076 0.000 0.292 163 V C 0.033 175.829 176.094 -0.497 0.000 1.055 163 V CA -0.767 61.283 62.300 -0.416 0.000 1.023 163 V CB 1.252 32.974 31.823 -0.169 0.000 0.992 163 V HN 0.363 nan 8.190 nan 0.000 0.480 164 H N 1.474 120.462 119.070 -0.136 0.000 3.078 164 H HA 0.488 5.089 4.556 0.075 0.000 0.319 164 H C -0.630 174.521 175.328 -0.295 0.000 0.995 164 H CA -0.436 55.452 56.048 -0.266 0.000 1.417 164 H CB 1.636 31.178 29.762 -0.366 0.000 1.598 164 H HN 0.826 nan 8.280 nan 0.000 0.515 165 T N 4.412 118.904 114.554 -0.103 0.000 2.753 165 T HA 0.212 4.608 4.350 0.076 0.000 0.297 165 T C -0.036 174.583 174.700 -0.135 0.000 0.981 165 T CA -0.545 61.544 62.100 -0.018 0.000 0.956 165 T CB -0.037 68.868 68.868 0.062 0.000 0.936 165 T HN 0.217 nan 8.240 nan 0.000 0.463 166 F N 3.862 123.883 119.950 0.117 0.000 2.429 166 F HA 0.338 4.891 4.527 0.044 0.000 0.348 166 F C -1.582 174.271 175.800 0.088 0.000 1.109 166 F CA -2.258 55.796 58.000 0.090 0.000 1.232 166 F CB -0.090 38.959 39.000 0.083 0.000 1.157 166 F HN 0.342 nan 8.300 nan 0.000 0.564 167 P HA 0.106 nan 4.420 nan 0.000 0.267 167 P C -0.844 176.576 177.300 0.201 0.000 1.200 167 P CA -0.172 63.029 63.100 0.169 0.000 0.772 167 P CB 0.480 32.264 31.700 0.140 0.000 0.855 168 A N 2.474 125.402 122.820 0.179 0.000 2.386 168 A HA 0.377 4.742 4.320 0.076 0.000 0.248 168 A C -0.274 177.448 177.584 0.230 0.000 1.082 168 A CA -0.067 52.106 52.037 0.227 0.000 0.789 168 A CB 0.167 19.298 19.000 0.217 0.000 1.025 168 A HN 0.384 nan 8.150 nan 0.000 0.490 169 V N 2.475 122.530 119.914 0.235 0.000 2.540 169 V HA 0.308 4.474 4.120 0.076 0.000 0.302 169 V C -0.579 175.603 176.094 0.146 0.000 1.035 169 V CA -0.601 61.803 62.300 0.172 0.000 0.873 169 V CB 1.554 33.437 31.823 0.101 0.000 0.992 169 V HN 0.819 nan 8.190 nan 0.000 0.428 170 L N 5.830 127.092 121.223 0.065 0.000 2.315 170 L HA 0.400 4.786 4.340 0.076 0.000 0.283 170 L C 0.383 177.156 176.870 -0.161 0.000 1.089 170 L CA 0.613 55.314 54.840 -0.232 0.000 0.833 170 L CB 0.747 42.648 42.059 -0.263 0.000 1.170 170 L HN 0.714 nan 8.230 nan 0.000 0.442 171 Q N 2.384 122.068 119.800 -0.194 0.000 2.407 171 Q HA 0.195 4.580 4.340 0.076 0.000 0.214 171 Q C 1.211 177.138 176.000 -0.123 0.000 1.043 171 Q CA 0.050 55.783 55.803 -0.116 0.000 0.983 171 Q CB 0.678 29.359 28.738 -0.095 0.000 1.211 171 Q HN 0.790 nan 8.270 nan 0.000 0.564 172 S N 0.155 115.806 115.700 -0.082 0.000 2.402 172 S HA -0.155 4.361 4.470 0.076 0.000 0.229 172 S C 1.902 176.449 174.600 -0.088 0.000 1.021 172 S CA 1.341 59.498 58.200 -0.072 0.000 0.974 172 S CB -0.198 62.973 63.200 -0.049 0.000 0.800 172 S HN 0.714 nan 8.310 nan 0.000 0.484 173 S N 0.802 116.446 115.700 -0.094 0.000 2.447 173 S HA 0.217 4.732 4.470 0.076 0.000 0.233 173 S C 1.702 176.212 174.600 -0.151 0.000 1.006 173 S CA 0.850 58.990 58.200 -0.101 0.000 0.957 173 S CB -0.493 62.660 63.200 -0.080 0.000 0.773 173 S HN 0.845 nan 8.310 nan 0.000 0.507 174 G N 0.349 109.032 108.800 -0.196 0.000 2.179 174 G HA2 -0.163 3.842 3.960 0.076 0.000 0.220 174 G HA3 -0.163 3.842 3.960 0.076 0.000 0.220 174 G C -0.116 174.577 174.900 -0.345 0.000 0.990 174 G CA 0.060 44.999 45.100 -0.269 0.000 0.646 174 G HN 0.494 nan 8.290 nan 0.000 0.517 175 L N -0.504 120.546 121.223 -0.287 0.000 2.332 175 L HA 0.773 5.159 4.340 0.076 0.000 0.269 175 L C 0.376 176.999 176.870 -0.411 0.000 1.016 175 L CA -1.582 53.107 54.840 -0.250 0.000 0.809 175 L CB 0.945 42.936 42.059 -0.113 0.000 1.280 175 L HN 0.054 nan 8.230 nan 0.000 0.447 176 Y N -0.636 119.412 120.300 -0.420 0.000 2.453 176 Y HA 0.519 5.112 4.550 0.071 0.000 0.326 176 Y C 0.199 175.854 175.900 -0.408 0.000 1.186 176 Y CA -0.402 57.387 58.100 -0.518 0.000 1.200 176 Y CB 2.048 40.006 38.460 -0.837 0.000 1.247 176 Y HN 0.381 nan 8.280 nan 0.000 0.482 177 S N 1.809 117.578 115.700 0.115 0.000 2.572 177 S HA 0.692 5.207 4.470 0.076 0.000 0.274 177 S C -1.632 173.134 174.600 0.277 0.000 1.150 177 S CA -0.709 57.638 58.200 0.245 0.000 0.944 177 S CB 1.034 64.321 63.200 0.145 0.000 1.071 177 S HN 0.542 nan 8.310 nan 0.000 0.479 178 L N 0.536 121.942 121.223 0.304 0.000 2.301 178 L HA 1.054 5.440 4.340 0.076 0.000 0.249 178 L C -0.528 176.475 176.870 0.222 0.000 1.069 178 L CA -0.576 54.418 54.840 0.255 0.000 0.865 178 L CB 1.570 43.783 42.059 0.256 0.000 1.467 178 L HN 0.487 nan 8.230 nan 0.000 0.419 179 S N -0.376 115.491 115.700 0.279 0.000 2.572 179 S HA 0.692 5.208 4.470 0.076 0.000 0.274 179 S C -1.479 173.380 174.600 0.430 0.000 1.150 179 S CA -0.379 57.997 58.200 0.293 0.000 0.944 179 S CB 1.310 64.636 63.200 0.211 0.000 1.071 179 S HN 0.959 nan 8.310 nan 0.000 0.479 180 S N 3.271 119.192 115.700 0.369 0.000 2.456 180 S HA 0.772 5.287 4.470 0.076 0.000 0.316 180 S C -0.496 174.388 174.600 0.474 0.000 1.089 180 S CA -0.469 57.987 58.200 0.426 0.000 1.101 180 S CB 0.508 63.971 63.200 0.439 0.000 0.995 180 S HN 1.012 nan 8.310 nan 0.000 0.468 181 V N 2.764 122.871 119.914 0.321 0.000 3.001 181 V HA 1.019 5.185 4.120 0.076 0.000 0.314 181 V C -0.507 175.480 176.094 -0.179 0.000 1.099 181 V CA -0.702 61.671 62.300 0.121 0.000 0.989 181 V CB 1.477 33.435 31.823 0.226 0.000 1.040 181 V HN 0.730 nan 8.190 nan 0.000 0.434 182 V N 1.119 120.792 119.914 -0.403 0.000 3.120 182 V HA 0.716 4.882 4.120 0.076 0.000 0.303 182 V C -0.589 175.255 176.094 -0.418 0.000 1.238 182 V CA 0.149 62.127 62.300 -0.536 0.000 1.008 182 V CB 2.614 33.859 31.823 -0.963 0.000 1.064 182 V HN 1.208 nan 8.190 nan 0.000 0.434 183 T N 4.685 119.040 114.554 -0.331 0.000 2.779 183 T HA 0.705 5.101 4.350 0.076 0.000 0.280 183 T C -0.575 173.960 174.700 -0.276 0.000 0.987 183 T CA -0.082 61.870 62.100 -0.247 0.000 0.966 183 T CB 1.141 69.924 68.868 -0.140 0.000 0.933 183 T HN 1.269 nan 8.240 nan 0.000 0.442 184 V N 2.168 121.905 119.914 -0.295 0.000 3.001 184 V HA 0.834 4.999 4.120 0.076 0.000 0.314 184 V C -2.769 173.254 176.094 -0.118 0.000 1.099 184 V CA -3.109 59.038 62.300 -0.255 0.000 0.989 184 V CB 1.844 33.329 31.823 -0.564 0.000 1.040 184 V HN 0.566 nan 8.190 nan 0.000 0.434 185 P HA 0.121 nan 4.420 nan 0.000 0.268 185 P C 0.781 178.089 177.300 0.014 0.000 1.204 185 P CA 0.364 63.463 63.100 -0.003 0.000 0.768 185 P CB 1.512 33.226 31.700 0.023 0.000 0.842 186 S N 2.656 118.359 115.700 0.004 0.000 2.359 186 S HA -0.153 4.363 4.470 0.076 0.000 0.224 186 S C 2.019 176.641 174.600 0.037 0.000 1.035 186 S CA 2.078 60.286 58.200 0.014 0.000 1.018 186 S CB -0.800 62.403 63.200 0.005 0.000 0.876 186 S HN 0.712 nan 8.310 nan 0.000 0.448 187 S N 0.495 116.214 115.700 0.032 0.000 2.419 187 S HA -0.112 4.403 4.470 0.076 0.000 0.235 187 S C 1.976 176.608 174.600 0.053 0.000 1.019 187 S CA 1.548 59.769 58.200 0.035 0.000 0.982 187 S CB -0.902 62.313 63.200 0.025 0.000 0.789 187 S HN 0.456 nan 8.310 nan 0.000 0.490 188 S N 1.544 117.292 115.700 0.078 0.000 2.365 188 S HA -0.003 4.512 4.470 0.076 0.000 0.225 188 S C 0.883 175.560 174.600 0.128 0.000 1.039 188 S CA 0.713 58.984 58.200 0.119 0.000 1.033 188 S CB -0.971 62.364 63.200 0.226 0.000 0.887 188 S HN 0.576 nan 8.310 nan 0.000 0.447 189 L N 0.370 121.694 121.223 0.167 0.000 2.498 189 L HA 0.221 4.607 4.340 0.076 0.000 0.293 189 L C 1.951 178.867 176.870 0.075 0.000 1.271 189 L CA 0.494 55.425 54.840 0.151 0.000 0.831 189 L CB -0.357 41.776 42.059 0.123 0.000 1.091 189 L HN 0.549 nan 8.230 nan 0.000 0.535 190 G N -0.155 108.681 108.800 0.059 0.000 3.757 190 G HA2 -0.382 3.624 3.960 0.076 0.000 0.215 190 G HA3 -0.382 3.624 3.960 0.076 0.000 0.215 190 G C 0.907 175.815 174.900 0.014 0.000 1.411 190 G CA 0.654 45.775 45.100 0.034 0.000 0.896 190 G HN 0.723 nan 8.290 nan 0.000 0.581 191 T N -0.860 113.698 114.554 0.005 0.000 3.010 191 T HA 0.397 4.792 4.350 0.076 0.000 0.252 191 T C 1.128 175.799 174.700 -0.049 0.000 1.047 191 T CA 1.435 63.526 62.100 -0.015 0.000 1.140 191 T CB 0.154 69.015 68.868 -0.011 0.000 0.885 191 T HN 0.623 nan 8.240 nan 0.000 0.464 192 Q N 1.425 121.176 119.800 -0.082 0.000 2.245 192 Q HA 0.517 4.903 4.340 0.076 0.000 0.256 192 Q C -0.980 174.839 176.000 -0.302 0.000 0.942 192 Q CA -0.456 55.222 55.803 -0.208 0.000 0.896 192 Q CB 1.686 30.257 28.738 -0.277 0.000 1.272 192 Q HN 0.164 nan 8.270 nan 0.000 0.442 193 T N 1.950 116.318 114.554 -0.309 0.000 2.837 193 T HA 0.393 4.789 4.350 0.076 0.000 0.285 193 T C -1.115 173.371 174.700 -0.357 0.000 0.984 193 T CA -0.325 61.648 62.100 -0.212 0.000 1.049 193 T CB 0.305 69.123 68.868 -0.084 0.000 0.947 193 T HN 0.272 nan 8.240 nan 0.000 0.472 194 Y N 2.786 123.160 120.300 0.122 0.000 2.345 194 Y HA 0.484 5.081 4.550 0.077 0.000 0.331 194 Y C -0.170 175.889 175.900 0.266 0.000 0.959 194 Y CA -1.355 56.877 58.100 0.219 0.000 1.204 194 Y CB 0.826 39.414 38.460 0.214 0.000 1.135 194 Y HN 0.374 nan 8.280 nan 0.000 0.477 195 I N 3.729 124.503 120.570 0.339 0.000 2.406 195 I HA 0.289 4.505 4.170 0.076 0.000 0.290 195 I C -0.081 175.934 176.117 -0.169 0.000 0.999 195 I CA -1.175 60.183 61.300 0.096 0.000 1.124 195 I CB 1.071 39.083 38.000 0.020 0.000 1.289 195 I HN 0.676 nan 8.210 nan 0.000 0.441 196 c N 4.335 122.605 118.600 -0.549 0.000 2.307 196 c HA 0.621 5.236 4.570 0.076 0.000 0.340 196 c C -0.050 173.712 174.090 -0.547 0.000 1.275 196 c CA -0.773 54.876 56.329 -1.132 0.000 1.811 196 c CB -0.706 40.890 42.510 -1.523 0.000 2.372 196 c HN 0.806 nan 8.230 nan 0.000 0.531 197 N N 2.501 120.924 118.700 -0.460 0.000 2.485 197 N HA 0.496 5.282 4.740 0.076 0.000 0.243 197 N C -0.943 174.422 175.510 -0.241 0.000 0.987 197 N CA -0.434 52.458 53.050 -0.262 0.000 0.940 197 N CB 1.619 39.999 38.487 -0.178 0.000 1.122 197 N HN 0.639 nan 8.380 nan 0.000 0.509 198 V N 2.589 122.378 119.914 -0.209 0.000 2.350 198 V HA 0.284 4.449 4.120 0.076 0.000 0.276 198 V C -0.281 175.733 176.094 -0.132 0.000 1.028 198 V CA -0.700 61.488 62.300 -0.186 0.000 0.860 198 V CB 0.625 32.325 31.823 -0.204 0.000 0.990 198 V HN 0.674 nan 8.190 nan 0.000 0.453 199 N N 2.430 121.065 118.700 -0.109 0.000 2.443 199 N HA 0.329 5.114 4.740 0.076 0.000 0.269 199 N C -0.688 174.807 175.510 -0.026 0.000 0.985 199 N CA -0.473 52.538 53.050 -0.066 0.000 0.921 199 N CB 0.930 39.379 38.487 -0.064 0.000 1.195 199 N HN 0.757 nan 8.380 nan 0.000 0.492 200 H N 3.347 122.339 119.070 -0.130 0.000 2.691 200 H HA 0.176 4.777 4.556 0.074 0.000 0.281 200 H C 0.357 175.640 175.328 -0.075 0.000 1.121 200 H CA -0.550 55.422 56.048 -0.127 0.000 1.254 200 H CB 0.569 30.251 29.762 -0.134 0.000 1.390 200 H HN 0.375 nan 8.280 nan 0.000 0.491 201 K N 3.752 124.021 120.400 -0.217 0.000 2.044 201 K HA -0.087 4.279 4.320 0.076 0.000 0.210 201 K C -0.910 175.508 176.600 -0.303 0.000 1.049 201 K CA 0.969 57.132 56.287 -0.206 0.000 0.927 201 K CB -0.948 31.468 32.500 -0.140 0.000 0.713 201 K HN 0.556 nan 8.250 nan 0.000 0.443 202 P HA -0.147 nan 4.420 nan 0.000 0.216 202 P C 1.169 178.301 177.300 -0.280 0.000 1.157 202 P CA 1.970 64.819 63.100 -0.418 0.000 0.880 202 P CB -0.058 31.316 31.700 -0.543 0.000 0.791 203 S N -2.590 112.924 115.700 -0.310 0.000 2.605 203 S HA 0.113 4.629 4.470 0.076 0.000 0.217 203 S C 0.724 175.301 174.600 -0.037 0.000 0.958 203 S CA 0.169 58.340 58.200 -0.050 0.000 0.919 203 S CB -1.254 62.022 63.200 0.127 0.000 0.780 203 S HN 0.111 nan 8.310 nan 0.000 0.507 204 N N 1.726 120.375 118.700 -0.085 0.000 2.725 204 N HA -0.168 4.618 4.740 0.076 0.000 0.251 204 N C -0.460 175.036 175.510 -0.024 0.000 1.031 204 N CA 1.163 54.181 53.050 -0.054 0.000 0.720 204 N CB -1.734 36.730 38.487 -0.037 0.000 0.930 204 N HN 0.801 nan 8.380 nan 0.000 0.543 205 T N -1.719 112.829 114.554 -0.011 0.000 2.856 205 T HA 0.544 4.940 4.350 0.076 0.000 0.283 205 T C -0.340 174.352 174.700 -0.013 0.000 1.008 205 T CA -0.951 61.152 62.100 0.005 0.000 0.997 205 T CB 2.286 71.179 68.868 0.041 0.000 0.992 205 T HN 0.378 nan 8.240 nan 0.000 0.454 206 K N 2.718 123.101 120.400 -0.027 0.000 2.640 206 K HA 0.566 4.931 4.320 0.076 0.000 0.245 206 K C -1.934 174.635 176.600 -0.052 0.000 0.962 206 K CA -0.742 55.518 56.287 -0.045 0.000 0.896 206 K CB 1.554 34.029 32.500 -0.042 0.000 1.147 206 K HN 0.584 nan 8.250 nan 0.000 0.445 207 V N 3.255 123.125 119.914 -0.073 0.000 2.531 207 V HA 0.335 4.501 4.120 0.076 0.000 0.301 207 V C -0.845 175.187 176.094 -0.103 0.000 1.034 207 V CA -0.957 61.295 62.300 -0.079 0.000 0.865 207 V CB 1.813 33.583 31.823 -0.089 0.000 0.995 207 V HN 0.746 nan 8.190 nan 0.000 0.424 208 D N 3.336 123.684 120.400 -0.086 0.000 2.168 208 D HA 0.601 5.286 4.640 0.076 0.000 0.246 208 D C -0.379 175.873 176.300 -0.080 0.000 1.050 208 D CA -0.494 53.448 54.000 -0.098 0.000 0.857 208 D CB 2.341 43.099 40.800 -0.070 0.000 1.169 208 D HN 0.375 nan 8.370 nan 0.000 0.453 209 K N 1.158 121.498 120.400 -0.099 0.000 2.397 209 K HA 0.276 4.642 4.320 0.076 0.000 0.253 209 K C -0.884 175.710 176.600 -0.009 0.000 0.932 209 K CA -0.780 55.478 56.287 -0.048 0.000 0.795 209 K CB 1.601 34.067 32.500 -0.056 0.000 1.159 209 K HN 0.154 nan 8.250 nan 0.000 0.424 210 K N 3.221 123.644 120.400 0.039 0.000 2.201 210 K HA 0.359 4.725 4.320 0.076 0.000 0.278 210 K C -1.066 175.612 176.600 0.131 0.000 1.027 210 K CA -0.643 55.697 56.287 0.088 0.000 0.909 210 K CB 0.940 33.481 32.500 0.069 0.000 1.062 210 K HN 0.342 nan 8.250 nan 0.000 0.465 211 V N 4.816 124.855 119.914 0.209 0.000 2.294 211 V HA 0.208 4.374 4.120 0.076 0.000 0.272 211 V C -0.122 176.089 176.094 0.195 0.000 1.027 211 V CA -0.710 61.722 62.300 0.220 0.000 0.823 211 V CB 0.823 32.836 31.823 0.317 0.000 1.030 211 V HN 0.775 nan 8.190 nan 0.000 0.457 212 E N 5.353 125.636 120.200 0.139 0.000 2.242 212 E HA 0.370 4.765 4.350 0.076 0.000 0.275 212 E C -1.703 174.954 176.600 0.096 0.000 1.002 212 E CA -1.893 54.575 56.400 0.114 0.000 0.841 212 E CB 2.463 32.213 29.700 0.084 0.000 1.109 212 E HN 0.287 nan 8.360 nan 0.000 0.394 213 P HA -0.144 nan 4.420 nan 0.000 0.210 213 P C 0.578 177.909 177.300 0.052 0.000 1.189 213 P CA 1.093 64.232 63.100 0.065 0.000 0.920 213 P CB 0.169 31.906 31.700 0.061 0.000 0.782 214 K N 0.000 120.428 120.400 0.046 0.000 2.780 214 K HA 0.000 4.366 4.320 0.076 0.000 0.191 214 K CA 0.000 56.309 56.287 0.037 0.000 0.838 214 K CB 0.000 32.520 32.500 0.034 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543