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 1mex_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSDAE LVKPGASVKI ScKASGYTFT DHAIHWVKQK PXXGLEWIGY DATA SEQUENCE IPGNGDIKYN EKFKGKATLT ADKSSSTAYM QLTSEDSAVY FcKMEYLDXX DATA SEQUENCE XYWGQGTTLT VSSGGTTPPS VYPLAPGSAA QXXXTNSVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQSVTXcNV AHPASSTAVD KKIAPA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.913 176.000 -0.144 0.000 1.003 1 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 V N 2.063 121.753 119.914 -0.373 0.000 2.655 2 V HA 0.073 4.189 4.120 -0.006 0.000 0.300 2 V C 0.099 176.004 176.094 -0.315 0.000 1.044 2 V CA 0.705 62.719 62.300 -0.477 0.000 1.095 2 V CB 1.049 32.133 31.823 -1.230 0.000 0.952 2 V HN 0.599 nan 8.190 nan 0.000 0.485 3 Q N 4.280 124.015 119.800 -0.109 0.000 2.305 3 Q HA 0.591 4.927 4.340 -0.006 0.000 0.271 3 Q C -1.807 174.211 176.000 0.030 0.000 1.046 3 Q CA -0.829 54.962 55.803 -0.019 0.000 0.798 3 Q CB 2.446 31.181 28.738 -0.005 0.000 1.286 3 Q HN 0.479 nan 8.270 nan 0.000 0.435 4 L N 2.584 123.842 121.223 0.058 0.000 2.316 4 L HA 0.369 4.706 4.340 -0.006 0.000 0.280 4 L C -0.673 176.234 176.870 0.061 0.000 1.006 4 L CA -0.366 54.511 54.840 0.062 0.000 0.836 4 L CB 1.551 43.647 42.059 0.061 0.000 1.221 4 L HN 0.491 nan 8.230 nan 0.000 0.418 5 Q N 2.857 122.679 119.800 0.037 0.000 2.368 5 Q HA 0.455 4.791 4.340 -0.006 0.000 0.263 5 Q C -0.974 175.049 176.000 0.038 0.000 1.009 5 Q CA -0.214 55.611 55.803 0.037 0.000 0.818 5 Q CB 1.156 29.906 28.738 0.019 0.000 1.239 5 Q HN 0.563 nan 8.270 nan 0.000 0.464 6 Q N 1.193 121.029 119.800 0.060 0.000 2.212 6 Q HA 0.489 4.825 4.340 -0.006 0.000 0.238 6 Q C -0.186 175.854 176.000 0.066 0.000 0.955 6 Q CA -0.626 55.224 55.803 0.079 0.000 0.906 6 Q CB 1.288 30.091 28.738 0.107 0.000 1.215 6 Q HN 0.853 nan 8.270 nan 0.000 0.478 7 S N 0.552 116.300 115.700 0.080 0.000 2.584 7 S HA 0.101 4.567 4.470 -0.006 0.000 0.270 7 S C -0.168 174.461 174.600 0.049 0.000 1.346 7 S CA -0.856 57.382 58.200 0.064 0.000 1.018 7 S CB 0.532 63.780 63.200 0.079 0.000 0.899 7 S HN 0.375 nan 8.310 nan 0.000 0.542 8 D N 1.051 121.469 120.400 0.030 0.000 2.361 8 D HA 0.456 5.092 4.640 -0.006 0.000 0.239 8 D C 0.605 176.911 176.300 0.010 0.000 1.200 8 D CA 0.154 54.162 54.000 0.012 0.000 0.915 8 D CB 0.259 41.058 40.800 -0.001 0.000 1.170 8 D HN 0.886 nan 8.370 nan 0.000 0.444 9 A N 1.197 124.013 122.820 -0.006 0.000 2.555 9 A HA 0.117 4.433 4.320 -0.006 0.000 0.233 9 A C 0.240 177.817 177.584 -0.010 0.000 1.060 9 A CA 0.328 52.359 52.037 -0.011 0.000 0.759 9 A CB 0.178 19.157 19.000 -0.036 0.000 0.995 9 A HN 0.435 nan 8.150 nan 0.000 0.506 10 E N 0.349 120.549 120.200 0.000 0.000 2.272 10 E HA 0.444 4.790 4.350 -0.006 0.000 0.269 10 E C -1.694 174.910 176.600 0.008 0.000 0.877 10 E CA -0.836 55.565 56.400 0.003 0.000 0.755 10 E CB 2.128 31.834 29.700 0.010 0.000 1.192 10 E HN 0.466 nan 8.360 nan 0.000 0.422 11 L N 3.567 124.796 121.223 0.011 0.000 2.298 11 L HA 0.450 4.786 4.340 -0.006 0.000 0.284 11 L C -0.964 175.938 176.870 0.054 0.000 1.013 11 L CA -0.703 54.159 54.840 0.036 0.000 0.824 11 L CB 1.336 43.414 42.059 0.033 0.000 1.221 11 L HN 0.398 nan 8.230 nan 0.000 0.418 12 V N 1.671 121.625 119.914 0.066 0.000 3.078 12 V HA 0.649 4.765 4.120 -0.006 0.000 0.311 12 V C -0.416 175.719 176.094 0.068 0.000 1.138 12 V CA -1.087 61.246 62.300 0.054 0.000 1.007 12 V CB 1.808 33.649 31.823 0.031 0.000 1.045 12 V HN 0.679 nan 8.190 nan 0.000 0.432 13 K N 1.896 122.328 120.400 0.053 0.000 2.237 13 K HA 0.427 4.743 4.320 -0.006 0.000 0.270 13 K C -2.589 174.034 176.600 0.038 0.000 1.015 13 K CA -1.502 54.814 56.287 0.049 0.000 0.949 13 K CB 0.840 33.361 32.500 0.035 0.000 0.976 13 K HN 0.511 nan 8.250 nan 0.000 0.472 14 P HA -0.109 nan 4.420 nan 0.000 0.264 14 P C 0.595 177.904 177.300 0.016 0.000 1.183 14 P CA 1.050 64.167 63.100 0.028 0.000 0.763 14 P CB 0.378 32.093 31.700 0.024 0.000 0.807 15 G N 1.136 109.942 108.800 0.010 0.000 2.195 15 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.246 15 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.246 15 G C 0.517 175.415 174.900 -0.004 0.000 0.984 15 G CA 0.112 45.212 45.100 0.000 0.000 0.633 15 G HN 0.841 nan 8.290 nan 0.000 0.525 16 A N -0.303 122.517 122.820 -0.000 0.000 2.250 16 A HA 0.881 5.197 4.320 -0.006 0.000 0.283 16 A C 0.692 178.266 177.584 -0.017 0.000 1.206 16 A CA 0.878 52.911 52.037 -0.007 0.000 0.840 16 A CB 0.722 19.721 19.000 -0.001 0.000 1.220 16 A HN 1.050 nan 8.150 nan 0.000 0.505 17 S N -2.267 113.418 115.700 -0.026 0.000 2.600 17 S HA 0.671 5.138 4.470 -0.006 0.000 0.300 17 S C -1.063 173.511 174.600 -0.045 0.000 1.087 17 S CA -0.457 57.717 58.200 -0.042 0.000 0.965 17 S CB 1.692 64.862 63.200 -0.050 0.000 1.089 17 S HN 1.104 nan 8.310 nan 0.000 0.496 18 V N 1.561 121.435 119.914 -0.066 0.000 2.971 18 V HA 0.657 4.773 4.120 -0.006 0.000 0.309 18 V C -1.574 174.464 176.094 -0.094 0.000 1.130 18 V CA -0.700 61.559 62.300 -0.068 0.000 0.964 18 V CB 2.162 33.946 31.823 -0.065 0.000 1.029 18 V HN 0.822 nan 8.190 nan 0.000 0.427 19 K N 5.533 125.893 120.400 -0.066 0.000 2.535 19 K HA 0.571 4.887 4.320 -0.006 0.000 0.253 19 K C -1.517 175.091 176.600 0.012 0.000 0.953 19 K CA -0.651 55.605 56.287 -0.052 0.000 0.863 19 K CB 1.198 33.666 32.500 -0.052 0.000 1.111 19 K HN 0.518 nan 8.250 nan 0.000 0.431 20 I N 3.035 123.592 120.570 -0.020 0.000 2.437 20 I HA 0.235 4.401 4.170 -0.006 0.000 0.298 20 I C 0.532 176.751 176.117 0.170 0.000 0.984 20 I CA -0.501 60.826 61.300 0.045 0.000 1.214 20 I CB 1.359 39.341 38.000 -0.031 0.000 1.365 20 I HN 0.653 nan 8.210 nan 0.000 0.469 21 S N 4.337 120.161 115.700 0.207 0.000 2.578 21 S HA 0.631 5.097 4.470 -0.006 0.000 0.301 21 S C -0.562 174.136 174.600 0.163 0.000 1.091 21 S CA -0.697 57.557 58.200 0.089 0.000 1.032 21 S CB 1.918 65.091 63.200 -0.045 0.000 1.064 21 S HN 0.738 nan 8.310 nan 0.000 0.508 22 c N 2.993 121.626 118.600 0.056 0.000 2.547 22 c HA 0.588 5.154 4.570 -0.006 0.000 0.327 22 c C -0.444 173.618 174.090 -0.046 0.000 1.076 22 c CA -0.591 55.747 56.329 0.015 0.000 1.390 22 c CB -0.481 41.975 42.510 -0.090 0.000 1.918 22 c HN 1.069 nan 8.230 nan 0.000 0.438 23 K N 4.531 124.902 120.400 -0.049 0.000 2.262 23 K HA 0.682 4.999 4.320 -0.006 0.000 0.282 23 K C 0.009 176.590 176.600 -0.031 0.000 1.066 23 K CA -0.021 56.218 56.287 -0.081 0.000 0.901 23 K CB 0.947 33.401 32.500 -0.077 0.000 1.089 23 K HN 0.826 nan 8.250 nan 0.000 0.476 24 A N 3.009 125.813 122.820 -0.027 0.000 2.303 24 A HA 0.610 4.926 4.320 -0.006 0.000 0.317 24 A C -0.793 176.747 177.584 -0.073 0.000 1.149 24 A CA -0.532 51.550 52.037 0.074 0.000 0.822 24 A CB 0.938 20.132 19.000 0.323 0.000 1.131 24 A HN 0.830 nan 8.150 nan 0.000 0.493 25 S N -0.283 115.406 115.700 -0.018 0.000 2.596 25 S HA 0.744 5.211 4.470 -0.006 0.000 0.270 25 S C 0.276 174.861 174.600 -0.025 0.000 1.155 25 S CA 0.028 58.167 58.200 -0.102 0.000 0.827 25 S CB 1.178 64.333 63.200 -0.076 0.000 1.130 25 S HN 2.592 nan 8.310 nan 0.000 0.467 26 G N -0.000 108.761 108.800 -0.065 0.000 2.141 26 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.231 26 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.231 26 G C -0.360 174.599 174.900 0.099 0.000 0.984 26 G CA 0.730 45.831 45.100 0.003 0.000 0.660 26 G HN 2.085 nan 8.290 nan 0.000 0.525 27 Y N -2.432 117.844 120.300 -0.039 0.000 2.725 27 Y HA 0.731 5.277 4.550 -0.007 0.000 0.333 27 Y C -0.116 175.836 175.900 0.086 0.000 1.242 27 Y CA -0.897 57.204 58.100 0.001 0.000 1.059 27 Y CB 0.303 38.715 38.460 -0.081 0.000 1.306 27 Y HN 0.141 nan 8.280 nan 0.000 0.454 28 T N 3.192 117.880 114.554 0.223 0.000 2.727 28 T HA 0.105 4.451 4.350 -0.006 0.000 0.295 28 T C 0.351 175.171 174.700 0.201 0.000 0.915 28 T CA -0.135 62.047 62.100 0.136 0.000 1.066 28 T CB -0.053 68.911 68.868 0.158 0.000 0.891 28 T HN 0.618 nan 8.240 nan 0.000 0.516 29 F N 3.769 123.604 119.950 -0.191 0.000 2.202 29 F HA -0.133 4.390 4.527 -0.007 0.000 0.301 29 F C 2.438 178.305 175.800 0.112 0.000 1.082 29 F CA 1.576 59.487 58.000 -0.149 0.000 1.313 29 F CB -0.399 38.486 39.000 -0.192 0.000 1.024 29 F HN 0.596 nan 8.300 nan 0.000 0.495 30 T N -3.645 110.971 114.554 0.104 0.000 3.148 30 T HA 0.013 4.359 4.350 -0.006 0.000 0.253 30 T C 0.972 175.665 174.700 -0.011 0.000 1.134 30 T CA 0.658 62.762 62.100 0.007 0.000 1.051 30 T CB -0.284 68.619 68.868 0.058 0.000 0.959 30 T HN 0.116 nan 8.240 nan 0.000 0.525 31 D N 0.898 121.318 120.400 0.033 0.000 2.369 31 D HA 0.138 4.775 4.640 -0.006 0.000 0.211 31 D C 0.024 176.052 176.300 -0.453 0.000 1.077 31 D CA 0.039 53.944 54.000 -0.159 0.000 0.842 31 D CB 0.268 40.977 40.800 -0.151 0.000 0.947 31 D HN 0.566 nan 8.370 nan 0.000 0.509 32 H N -0.455 118.632 119.070 0.028 0.000 2.954 32 H HA 0.550 5.102 4.556 -0.007 0.000 0.361 32 H C -0.502 174.768 175.328 -0.098 0.000 1.122 32 H CA -0.869 55.161 56.048 -0.029 0.000 1.217 32 H CB 1.885 31.588 29.762 -0.097 0.000 1.776 32 H HN -0.101 nan 8.280 nan 0.000 0.533 33 A N 3.025 125.833 122.820 -0.020 0.000 2.332 33 A HA 0.531 4.847 4.320 -0.006 0.000 0.258 33 A C 0.068 177.633 177.584 -0.031 0.000 1.087 33 A CA -0.300 51.694 52.037 -0.072 0.000 0.802 33 A CB 0.224 19.104 19.000 -0.201 0.000 1.042 33 A HN 0.585 nan 8.150 nan 0.000 0.489 34 I N 1.788 122.340 120.570 -0.030 0.000 2.418 34 I HA 0.292 4.458 4.170 -0.006 0.000 0.287 34 I C -0.226 175.865 176.117 -0.043 0.000 1.008 34 I CA -0.235 61.031 61.300 -0.057 0.000 1.104 34 I CB 1.356 39.301 38.000 -0.092 0.000 1.264 34 I HN 0.695 nan 8.210 nan 0.000 0.438 35 H N 4.036 123.011 119.070 -0.158 0.000 2.525 35 H HA 0.354 4.906 4.556 -0.007 0.000 0.340 35 H C -1.439 173.764 175.328 -0.208 0.000 1.168 35 H CA -0.460 55.586 56.048 -0.003 0.000 1.247 35 H CB 2.010 31.827 29.762 0.090 0.000 1.568 35 H HN 0.459 nan 8.280 nan 0.000 0.536 36 W N 1.253 122.599 121.300 0.077 0.000 2.736 36 W HA 0.423 5.080 4.660 -0.006 0.000 0.335 36 W C -0.656 175.881 176.519 0.029 0.000 1.059 36 W CA -0.703 56.667 57.345 0.042 0.000 1.226 36 W CB 1.662 31.091 29.460 -0.050 0.000 1.416 36 W HN 0.338 nan 8.180 nan 0.000 0.505 37 V N 0.223 120.375 119.914 0.397 0.000 2.876 37 V HA 0.669 4.785 4.120 -0.006 0.000 0.312 37 V C -0.927 175.359 176.094 0.319 0.000 1.085 37 V CA -1.559 60.942 62.300 0.335 0.000 0.945 37 V CB 1.798 33.868 31.823 0.412 0.000 1.017 37 V HN 0.554 nan 8.190 nan 0.000 0.428 38 K N 2.799 123.290 120.400 0.151 0.000 2.182 38 K HA 0.616 4.932 4.320 -0.006 0.000 0.262 38 K C -0.925 175.693 176.600 0.029 0.000 0.957 38 K CA -0.575 55.673 56.287 -0.066 0.000 0.842 38 K CB 1.873 34.347 32.500 -0.044 0.000 1.099 38 K HN 0.974 nan 8.250 nan 0.000 0.438 39 Q N 3.799 123.565 119.800 -0.057 0.000 2.290 39 Q HA 0.269 4.605 4.340 -0.006 0.000 0.269 39 Q C -1.662 174.324 176.000 -0.024 0.000 1.016 39 Q CA -0.688 55.145 55.803 0.050 0.000 0.754 39 Q CB 1.594 30.447 28.738 0.192 0.000 1.247 39 Q HN 0.466 nan 8.270 nan 0.000 0.451 40 K N 3.828 124.235 120.400 0.013 0.000 2.164 40 K HA 0.527 4.843 4.320 -0.006 0.000 0.258 40 K C -2.228 174.393 176.600 0.036 0.000 0.951 40 K CA -1.863 54.432 56.287 0.014 0.000 0.844 40 K CB 1.308 33.829 32.500 0.035 0.000 1.099 40 K HN 0.498 nan 8.250 nan 0.000 0.435 45 L N 1.233 122.524 121.223 0.113 0.000 2.317 45 L HA 0.645 4.981 4.340 -0.006 0.000 0.281 45 L C -0.309 176.676 176.870 0.192 0.000 1.024 45 L CA -0.457 54.474 54.840 0.152 0.000 0.810 45 L CB 1.856 44.004 42.059 0.148 0.000 1.240 45 L HN 0.482 nan 8.230 nan 0.000 0.427 46 E N 1.550 121.886 120.200 0.226 0.000 2.266 46 E HA 0.184 4.531 4.350 -0.006 0.000 0.268 46 E C -1.741 175.035 176.600 0.293 0.000 0.879 46 E CA -0.780 55.795 56.400 0.291 0.000 0.762 46 E CB 2.405 32.327 29.700 0.370 0.000 1.199 46 E HN 0.417 nan 8.360 nan 0.000 0.422 47 W N 4.626 126.022 121.300 0.159 0.000 2.322 47 W HA 0.310 4.964 4.660 -0.009 0.000 0.307 47 W C -0.192 176.361 176.519 0.058 0.000 1.220 47 W CA -0.169 57.252 57.345 0.128 0.000 1.210 47 W CB 0.399 29.950 29.460 0.152 0.000 1.223 47 W HN 0.630 nan 8.180 nan 0.000 0.511 48 I N 4.593 124.711 120.570 -0.753 0.000 2.556 48 I HA 0.366 4.532 4.170 -0.006 0.000 0.251 48 I C 1.427 176.888 176.117 -1.094 0.000 1.105 48 I CA 0.946 61.699 61.300 -0.912 0.000 1.436 48 I CB -0.388 37.180 38.000 -0.720 0.000 1.139 48 I HN 0.586 nan 8.210 nan 0.000 0.438 49 G N -0.574 107.412 108.800 -1.358 0.000 2.315 49 G HA2 0.326 4.282 3.960 -0.006 0.000 0.294 49 G HA3 0.326 4.282 3.960 -0.006 0.000 0.294 49 G C -2.035 172.646 174.900 -0.365 0.000 1.300 49 G CA -0.422 44.037 45.100 -1.068 0.000 0.843 49 G HN 0.102 nan 8.290 nan 0.000 0.527 50 Y N -1.340 118.761 120.300 -0.332 0.000 2.644 50 Y HA 0.895 5.441 4.550 -0.005 0.000 0.338 50 Y C -0.431 175.329 175.900 -0.234 0.000 1.119 50 Y CA -1.372 56.532 58.100 -0.325 0.000 1.060 50 Y CB 1.404 39.401 38.460 -0.772 0.000 1.294 50 Y HN 0.907 nan 8.280 nan 0.000 0.472 51 I N 0.206 120.851 120.570 0.124 0.000 3.767 51 I HA 0.651 4.817 4.170 -0.006 0.000 0.276 51 I C -2.430 173.773 176.117 0.143 0.000 1.128 51 I CA -2.446 58.914 61.300 0.101 0.000 1.212 51 I CB 2.880 40.923 38.000 0.073 0.000 1.369 51 I HN 0.565 nan 8.210 nan 0.000 0.459 52 P HA 0.256 nan 4.420 nan 0.000 0.501 52 P C 0.738 178.016 177.300 -0.037 0.000 1.067 52 P CA 0.332 63.365 63.100 -0.111 0.000 2.185 52 P CB 0.875 32.314 31.700 -0.436 0.000 1.236 53 G N 1.814 110.583 108.800 -0.052 0.000 2.422 53 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.218 53 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.218 53 G C 1.112 176.018 174.900 0.011 0.000 1.146 53 G CA 1.385 46.478 45.100 -0.011 0.000 0.769 53 G HN 0.366 nan 8.290 nan 0.000 0.547 54 N N -1.373 117.335 118.700 0.013 0.000 2.159 54 N HA 0.224 4.960 4.740 -0.006 0.000 0.217 54 N C 1.345 176.875 175.510 0.034 0.000 1.223 54 N CA 0.679 53.744 53.050 0.025 0.000 0.896 54 N CB 0.023 38.524 38.487 0.025 0.000 1.064 54 N HN 0.528 nan 8.380 nan 0.000 0.518 55 G N 0.505 109.326 108.800 0.036 0.000 2.148 55 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.254 55 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.254 55 G C -0.506 174.416 174.900 0.036 0.000 0.981 55 G CA 0.308 45.432 45.100 0.040 0.000 0.670 55 G HN 0.660 nan 8.290 nan 0.000 0.528 56 D N 0.366 120.800 120.400 0.056 0.000 2.383 56 D HA 0.455 5.091 4.640 -0.006 0.000 0.252 56 D C 0.592 176.895 176.300 0.005 0.000 1.166 56 D CA 0.094 54.132 54.000 0.064 0.000 0.879 56 D CB 0.208 41.096 40.800 0.146 0.000 1.164 56 D HN 0.359 nan 8.370 nan 0.000 0.462 57 I N 3.237 123.721 120.570 -0.143 0.000 2.465 57 I HA 0.362 4.528 4.170 -0.006 0.000 0.291 57 I C -0.060 175.719 176.117 -0.564 0.000 1.014 57 I CA -0.944 60.126 61.300 -0.384 0.000 1.093 57 I CB 1.893 39.729 38.000 -0.274 0.000 1.267 57 I HN 0.235 nan 8.210 nan 0.000 0.431 58 K N 5.150 124.964 120.400 -0.977 0.000 2.464 58 K HA 0.586 4.902 4.320 -0.006 0.000 0.253 58 K C -1.981 174.172 176.600 -0.745 0.000 0.933 58 K CA -0.565 55.299 56.287 -0.706 0.000 0.801 58 K CB 1.786 33.898 32.500 -0.645 0.000 1.271 58 K HN 0.379 nan 8.250 nan 0.000 0.430 59 Y N 1.300 121.487 120.300 -0.189 0.000 2.429 59 Y HA 0.286 4.833 4.550 -0.004 0.000 0.342 59 Y C 0.311 176.168 175.900 -0.072 0.000 1.004 59 Y CA -1.011 56.963 58.100 -0.210 0.000 1.075 59 Y CB 1.480 39.875 38.460 -0.109 0.000 1.214 59 Y HN 0.604 nan 8.280 nan 0.000 0.455 60 N N 2.650 121.333 118.700 -0.029 0.000 2.411 60 N HA -0.085 4.651 4.740 -0.006 0.000 0.261 60 N C 0.944 176.611 175.510 0.262 0.000 1.248 60 N CA 0.507 53.724 53.050 0.278 0.000 0.885 60 N CB 0.717 39.400 38.487 0.328 0.000 1.062 60 N HN 0.723 nan 8.380 nan 0.000 0.471 61 E N 3.569 123.898 120.200 0.216 0.000 2.187 61 E HA -0.240 4.106 4.350 -0.006 0.000 0.199 61 E C 0.984 177.617 176.600 0.055 0.000 1.004 61 E CA 1.300 57.772 56.400 0.121 0.000 0.813 61 E CB 0.082 29.843 29.700 0.101 0.000 0.736 61 E HN 0.660 nan 8.360 nan 0.000 0.468 62 K N -0.676 119.756 120.400 0.052 0.000 2.209 62 K HA -0.102 4.214 4.320 -0.006 0.000 0.204 62 K C 1.491 177.905 176.600 -0.310 0.000 1.048 62 K CA 0.899 57.102 56.287 -0.139 0.000 0.940 62 K CB -0.061 32.328 32.500 -0.185 0.000 0.729 62 K HN 0.081 nan 8.250 nan 0.000 0.451 63 F N 0.301 120.251 119.950 -0.001 0.000 2.678 63 F HA 0.145 4.677 4.527 0.007 0.000 0.305 63 F C 1.854 177.571 175.800 -0.140 0.000 1.090 63 F CA -0.075 57.902 58.000 -0.038 0.000 1.272 63 F CB 0.312 39.305 39.000 -0.011 0.000 1.060 63 F HN -0.156 nan 8.300 nan 0.000 0.576 64 K N 0.712 121.082 120.400 -0.050 0.000 2.147 64 K HA -0.091 4.225 4.320 -0.006 0.000 0.205 64 K C 1.921 178.349 176.600 -0.288 0.000 1.049 64 K CA 1.499 57.606 56.287 -0.300 0.000 0.936 64 K CB -0.415 31.982 32.500 -0.173 0.000 0.722 64 K HN 0.339 nan 8.250 nan 0.000 0.446 65 G N 0.211 108.911 108.800 -0.168 0.000 3.284 65 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.236 65 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.236 65 G C 1.086 175.914 174.900 -0.121 0.000 1.158 65 G CA -0.130 44.879 45.100 -0.152 0.000 0.774 65 G HN 0.167 nan 8.290 nan 0.000 0.545 66 K N 0.301 120.642 120.400 -0.099 0.000 2.344 66 K HA 0.503 4.819 4.320 -0.006 0.000 0.200 66 K C 0.919 177.495 176.600 -0.041 0.000 1.132 66 K CA 0.667 56.933 56.287 -0.035 0.000 0.935 66 K CB 0.356 32.882 32.500 0.044 0.000 1.089 66 K HN 0.085 nan 8.250 nan 0.000 0.496 67 A N 0.192 122.984 122.820 -0.047 0.000 2.324 67 A HA 0.681 4.997 4.320 -0.006 0.000 0.330 67 A C -1.053 176.472 177.584 -0.098 0.000 1.165 67 A CA -0.500 51.495 52.037 -0.069 0.000 0.813 67 A CB 1.282 20.282 19.000 -0.001 0.000 1.197 67 A HN 0.177 nan 8.150 nan 0.000 0.484 68 T N 2.840 117.361 114.554 -0.055 0.000 2.890 68 T HA 0.500 4.846 4.350 -0.006 0.000 0.295 68 T C -0.630 174.081 174.700 0.019 0.000 0.993 68 T CA -0.178 61.941 62.100 0.032 0.000 0.979 68 T CB 0.525 69.371 68.868 -0.037 0.000 0.967 68 T HN 0.473 nan 8.240 nan 0.000 0.441 69 L N 3.976 125.259 121.223 0.100 0.000 2.295 69 L HA 0.749 5.085 4.340 -0.006 0.000 0.285 69 L C 0.722 177.624 176.870 0.054 0.000 1.035 69 L CA -0.707 54.120 54.840 -0.023 0.000 0.806 69 L CB 1.452 43.438 42.059 -0.122 0.000 1.214 69 L HN 0.762 nan 8.230 nan 0.000 0.426 70 T N -0.282 114.342 114.554 0.118 0.000 2.838 70 T HA 0.895 5.242 4.350 -0.006 0.000 0.292 70 T C -0.831 174.037 174.700 0.281 0.000 1.113 70 T CA -0.878 61.323 62.100 0.168 0.000 1.008 70 T CB 2.395 71.345 68.868 0.135 0.000 1.259 70 T HN 0.712 nan 8.240 nan 0.000 0.520 71 A N 0.634 123.624 122.820 0.284 0.000 2.488 71 A HA 0.668 4.984 4.320 -0.006 0.000 0.298 71 A C -1.607 176.178 177.584 0.336 0.000 1.044 71 A CA -0.685 51.574 52.037 0.370 0.000 0.693 71 A CB 1.801 21.024 19.000 0.372 0.000 1.272 71 A HN 0.834 nan 8.150 nan 0.000 0.402 72 D N 1.910 122.507 120.400 0.328 0.000 2.454 72 D HA 0.288 4.924 4.640 -0.006 0.000 0.225 72 D C 0.743 177.094 176.300 0.085 0.000 1.081 72 D CA -0.233 53.889 54.000 0.203 0.000 0.864 72 D CB 0.996 41.930 40.800 0.223 0.000 1.040 72 D HN 0.510 nan 8.370 nan 0.000 0.517 73 K N 0.961 121.453 120.400 0.153 0.000 2.147 73 K HA -0.137 4.180 4.320 -0.006 0.000 0.205 73 K C 1.920 178.487 176.600 -0.054 0.000 1.049 73 K CA 1.255 57.624 56.287 0.136 0.000 0.936 73 K CB 0.095 32.720 32.500 0.207 0.000 0.722 73 K HN 0.402 nan 8.250 nan 0.000 0.446 74 S N 0.613 116.295 115.700 -0.031 0.000 2.419 74 S HA -0.113 4.354 4.470 -0.006 0.000 0.233 74 S C 1.819 176.351 174.600 -0.113 0.000 1.016 74 S CA 1.489 59.657 58.200 -0.053 0.000 0.974 74 S CB -0.140 63.050 63.200 -0.017 0.000 0.786 74 S HN 0.270 nan 8.310 nan 0.000 0.492 75 S N -0.585 115.018 115.700 -0.162 0.000 2.578 75 S HA 0.379 4.845 4.470 -0.006 0.000 0.231 75 S C 0.448 174.814 174.600 -0.390 0.000 0.994 75 S CA 0.199 58.280 58.200 -0.198 0.000 0.956 75 S CB -0.237 62.906 63.200 -0.094 0.000 0.870 75 S HN 0.463 nan 8.310 nan 0.000 0.494 76 S N 1.110 116.371 115.700 -0.731 0.000 3.559 76 S HA -0.127 4.340 4.470 -0.006 0.000 0.369 76 S C -0.087 173.866 174.600 -1.078 0.000 0.987 76 S CA 1.037 58.300 58.200 -1.561 0.000 1.187 76 S CB -2.162 60.479 63.200 -0.931 0.000 0.914 76 S HN 0.781 nan 8.310 nan 0.000 0.480 77 T N 1.552 115.708 114.554 -0.663 0.000 2.812 77 T HA 0.684 5.030 4.350 -0.006 0.000 0.282 77 T C 0.113 174.749 174.700 -0.107 0.000 0.990 77 T CA 0.063 61.967 62.100 -0.326 0.000 0.960 77 T CB 1.781 70.423 68.868 -0.377 0.000 0.948 77 T HN 0.538 nan 8.240 nan 0.000 0.438 78 A N 3.204 126.044 122.820 0.033 0.000 2.306 78 A HA 0.792 5.108 4.320 -0.006 0.000 0.314 78 A C -1.352 176.265 177.584 0.055 0.000 1.164 78 A CA -0.491 51.677 52.037 0.218 0.000 0.822 78 A CB 0.369 19.600 19.000 0.384 0.000 1.130 78 A HN 0.805 nan 8.150 nan 0.000 0.496 79 Y N 0.293 120.782 120.300 0.314 0.000 2.462 79 Y HA 0.628 5.173 4.550 -0.007 0.000 0.346 79 Y C 0.028 175.825 175.900 -0.172 0.000 0.976 79 Y CA -0.593 57.576 58.100 0.115 0.000 1.044 79 Y CB 2.379 40.862 38.460 0.039 0.000 1.230 79 Y HN 0.698 nan 8.280 nan 0.000 0.455 80 M N 3.555 122.937 119.600 -0.363 0.000 2.142 80 M HA 0.389 4.866 4.480 -0.006 0.000 0.299 80 M C -1.401 174.675 176.300 -0.373 0.000 0.960 80 M CA -0.406 54.493 55.300 -0.668 0.000 0.920 80 M CB 1.472 33.183 32.600 -1.481 0.000 1.541 80 M HN 0.838 nan 8.290 nan 0.000 0.429 81 Q N 4.076 123.729 119.800 -0.245 0.000 2.215 81 Q HA 0.869 5.206 4.340 -0.006 0.000 0.256 81 Q C -1.842 174.043 176.000 -0.192 0.000 0.972 81 Q CA -0.667 55.027 55.803 -0.181 0.000 0.889 81 Q CB 1.632 30.298 28.738 -0.120 0.000 1.281 81 Q HN 0.863 nan 8.270 nan 0.000 0.456 82 L N 0.955 122.177 121.223 -0.002 0.000 2.731 82 L HA 0.398 4.734 4.340 -0.006 0.000 0.256 82 L C -0.933 175.953 176.870 0.026 0.000 0.947 82 L CA -0.657 54.193 54.840 0.016 0.000 0.914 82 L CB 2.472 44.542 42.059 0.018 0.000 1.470 82 L HN 0.910 nan 8.230 nan 0.000 0.421 83 T N -3.360 111.218 114.554 0.040 0.000 2.864 83 T HA 0.318 4.664 4.350 -0.006 0.000 0.289 83 T C 0.963 175.702 174.700 0.065 0.000 1.082 83 T CA 0.062 62.188 62.100 0.043 0.000 1.009 83 T CB 1.656 70.542 68.868 0.031 0.000 1.234 83 T HN 0.666 nan 8.240 nan 0.000 0.526 84 S N -0.171 115.566 115.700 0.063 0.000 2.419 84 S HA -0.156 4.310 4.470 -0.006 0.000 0.235 84 S C 1.542 176.192 174.600 0.083 0.000 1.019 84 S CA 1.399 59.647 58.200 0.079 0.000 0.982 84 S CB -0.818 62.422 63.200 0.068 0.000 0.789 84 S HN 0.723 nan 8.310 nan 0.000 0.490 85 E N 1.680 121.922 120.200 0.071 0.000 2.265 85 E HA -0.042 4.304 4.350 -0.006 0.000 0.196 85 E C 1.219 177.889 176.600 0.116 0.000 0.996 85 E CA 0.938 57.383 56.400 0.076 0.000 0.832 85 E CB -0.360 29.370 29.700 0.051 0.000 0.756 85 E HN 0.639 nan 8.360 nan 0.000 0.491 86 D N -0.503 119.981 120.400 0.138 0.000 2.348 86 D HA 0.020 4.656 4.640 -0.006 0.000 0.211 86 D C -0.079 176.373 176.300 0.253 0.000 0.998 86 D CA 0.199 54.333 54.000 0.224 0.000 0.873 86 D CB 0.101 41.010 40.800 0.181 0.000 0.925 86 D HN -0.064 nan 8.370 nan 0.000 0.524 87 S N 0.738 116.540 115.700 0.169 0.000 2.525 87 S HA 0.425 4.891 4.470 -0.006 0.000 0.285 87 S C 0.349 175.006 174.600 0.095 0.000 1.283 87 S CA -0.230 58.059 58.200 0.148 0.000 1.072 87 S CB 1.034 64.307 63.200 0.122 0.000 0.867 87 S HN 0.376 nan 8.310 nan 0.000 0.492 88 A N 3.016 125.868 122.820 0.053 0.000 2.452 88 A HA 0.558 4.874 4.320 -0.006 0.000 0.294 88 A C -1.343 176.113 177.584 -0.213 0.000 1.010 88 A CA -0.789 51.164 52.037 -0.140 0.000 0.613 88 A CB 0.469 19.259 19.000 -0.350 0.000 1.363 88 A HN 0.537 nan 8.150 nan 0.000 0.463 89 V N 0.735 120.467 119.914 -0.302 0.000 2.481 89 V HA 0.530 4.646 4.120 -0.006 0.000 0.286 89 V C -1.076 174.689 176.094 -0.548 0.000 1.042 89 V CA -0.099 61.999 62.300 -0.337 0.000 0.928 89 V CB 0.862 32.499 31.823 -0.310 0.000 0.986 89 V HN 0.672 nan 8.190 nan 0.000 0.462 90 Y N 3.925 124.100 120.300 -0.210 0.000 2.364 90 Y HA 0.671 5.215 4.550 -0.009 0.000 0.340 90 Y C -0.343 175.469 175.900 -0.146 0.000 0.975 90 Y CA -0.543 57.538 58.100 -0.032 0.000 1.089 90 Y CB 1.649 40.174 38.460 0.108 0.000 1.192 90 Y HN 0.497 nan 8.280 nan 0.000 0.454 91 F N 2.091 122.260 119.950 0.365 0.000 2.522 91 F HA 0.602 5.124 4.527 -0.007 0.000 0.324 91 F C 0.052 175.904 175.800 0.087 0.000 1.077 91 F CA -1.148 57.015 58.000 0.271 0.000 0.944 91 F CB 1.199 40.416 39.000 0.361 0.000 1.175 91 F HN 0.521 nan 8.300 nan 0.000 0.468 92 c N 1.566 120.138 118.600 -0.047 0.000 2.365 92 c HA 0.883 5.449 4.570 -0.006 0.000 0.349 92 c C -0.590 173.336 174.090 -0.273 0.000 1.191 92 c CA -0.974 54.998 56.329 -0.595 0.000 2.114 92 c CB 1.192 43.004 42.510 -1.164 0.000 2.367 92 c HN 0.965 nan 8.230 nan 0.000 0.530 93 K N 2.535 122.674 120.400 -0.435 0.000 2.543 93 K HA 0.426 4.742 4.320 -0.006 0.000 0.255 93 K C -1.201 175.140 176.600 -0.431 0.000 0.934 93 K CA -0.580 55.351 56.287 -0.593 0.000 0.810 93 K CB 1.997 33.803 32.500 -1.157 0.000 1.315 93 K HN 1.029 nan 8.250 nan 0.000 0.433 94 M N 3.196 122.569 119.600 -0.377 0.000 2.228 94 M HA 0.072 4.548 4.480 -0.006 0.000 0.351 94 M C 0.083 176.189 176.300 -0.325 0.000 1.233 94 M CA 0.259 55.388 55.300 -0.285 0.000 1.129 94 M CB 0.664 33.098 32.600 -0.276 0.000 1.604 94 M HN 0.655 nan 8.290 nan 0.000 0.457 95 E N 3.335 123.388 120.200 -0.246 0.000 2.414 95 E HA -0.064 4.282 4.350 -0.006 0.000 0.263 95 E C -0.595 175.802 176.600 -0.338 0.000 1.000 95 E CA 0.472 56.600 56.400 -0.453 0.000 0.914 95 E CB 0.255 29.689 29.700 -0.444 0.000 0.948 95 E HN 0.806 nan 8.360 nan 0.000 0.444 96 Y N 0.043 120.203 120.300 -0.232 0.000 3.299 96 Y HA -0.371 4.176 4.550 -0.006 0.000 0.448 96 Y C 0.252 176.047 175.900 -0.175 0.000 1.224 96 Y CA 0.668 58.664 58.100 -0.174 0.000 2.431 96 Y CB -1.083 37.314 38.460 -0.105 0.000 0.866 96 Y HN 0.431 nan 8.280 nan 0.000 0.499 97 L N 1.138 122.331 121.223 -0.050 0.000 2.334 97 L HA 0.426 4.762 4.340 -0.006 0.000 0.275 97 L C 0.309 177.002 176.870 -0.296 0.000 1.036 97 L CA -0.666 54.086 54.840 -0.147 0.000 0.807 97 L CB 1.068 43.088 42.059 -0.064 0.000 1.231 97 L HN 0.013 nan 8.230 nan 0.000 0.438 103 W N 1.567 122.903 121.300 0.059 0.000 2.844 103 W HA 0.739 5.395 4.660 -0.008 0.000 0.340 103 W C 0.413 176.971 176.519 0.064 0.000 1.093 103 W CA -1.138 56.214 57.345 0.011 0.000 1.212 103 W CB 1.535 30.953 29.460 -0.069 0.000 1.422 103 W HN 0.672 nan 8.180 nan 0.000 0.515 104 G N 1.295 110.285 108.800 0.316 0.000 2.684 104 G HA2 0.212 4.169 3.960 -0.006 0.000 0.255 104 G HA3 0.212 4.169 3.960 -0.006 0.000 0.255 104 G C 0.667 175.798 174.900 0.385 0.000 1.219 104 G CA -0.361 44.895 45.100 0.260 0.000 0.901 104 G HN 0.551 nan 8.290 nan 0.000 0.548 105 Q N -0.131 119.827 119.800 0.263 0.000 2.451 105 Q HA 0.246 4.582 4.340 -0.006 0.000 0.206 105 Q C 0.822 176.967 176.000 0.241 0.000 0.947 105 Q CA 0.851 56.803 55.803 0.248 0.000 0.937 105 Q CB -0.181 28.636 28.738 0.131 0.000 1.025 105 Q HN 1.788 nan 8.270 nan 0.000 0.511 106 G N 0.345 109.215 108.800 0.117 0.000 2.692 106 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.686 106 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.686 106 G C -0.937 173.880 174.900 -0.139 0.000 1.243 106 G CA -0.291 44.592 45.100 -0.362 0.000 0.782 106 G HN 0.185 nan 8.290 nan 0.000 0.625 107 T N 1.874 116.358 114.554 -0.117 0.000 2.840 107 T HA 0.641 4.987 4.350 -0.006 0.000 0.287 107 T C 0.208 174.921 174.700 0.022 0.000 0.991 107 T CA -0.169 61.936 62.100 0.009 0.000 0.964 107 T CB 1.581 70.512 68.868 0.105 0.000 0.954 107 T HN 0.764 nan 8.240 nan 0.000 0.438 108 T N 4.104 118.658 114.554 -0.000 0.000 2.743 108 T HA 0.463 4.809 4.350 -0.006 0.000 0.293 108 T C -0.312 174.424 174.700 0.061 0.000 0.945 108 T CA -0.471 61.636 62.100 0.012 0.000 1.030 108 T CB 0.402 69.252 68.868 -0.031 0.000 0.912 108 T HN 0.309 nan 8.240 nan 0.000 0.483 109 L N 4.257 125.561 121.223 0.134 0.000 2.307 109 L HA 0.596 4.933 4.340 -0.006 0.000 0.284 109 L C -0.251 176.683 176.870 0.106 0.000 1.023 109 L CA 0.062 54.982 54.840 0.133 0.000 0.810 109 L CB 1.582 43.776 42.059 0.225 0.000 1.231 109 L HN 0.543 nan 8.230 nan 0.000 0.423 110 T N 4.595 119.193 114.554 0.073 0.000 2.786 110 T HA 0.511 4.857 4.350 -0.006 0.000 0.283 110 T C -0.731 174.036 174.700 0.112 0.000 0.992 110 T CA -0.387 61.764 62.100 0.084 0.000 0.954 110 T CB 1.287 70.170 68.868 0.025 0.000 0.934 110 T HN 0.324 nan 8.240 nan 0.000 0.440 111 V N 3.308 123.301 119.914 0.131 0.000 2.328 111 V HA 0.748 4.865 4.120 -0.006 0.000 0.278 111 V C 0.128 176.310 176.094 0.148 0.000 1.021 111 V CA -0.305 62.067 62.300 0.120 0.000 0.838 111 V CB 1.002 32.883 31.823 0.097 0.000 0.999 111 V HN 0.923 nan 8.190 nan 0.000 0.447 112 S N 2.686 118.483 115.700 0.162 0.000 2.552 112 S HA 0.352 4.818 4.470 -0.006 0.000 0.272 112 S C 0.615 175.281 174.600 0.110 0.000 1.150 112 S CA -0.361 57.936 58.200 0.162 0.000 0.849 112 S CB 2.297 65.691 63.200 0.322 0.000 1.113 112 S HN 0.558 nan 8.310 nan 0.000 0.458 113 S N 1.520 117.242 115.700 0.038 0.000 2.603 113 S HA 0.224 4.690 4.470 -0.006 0.000 0.220 113 S C 0.907 175.491 174.600 -0.026 0.000 0.967 113 S CA 0.346 58.552 58.200 0.009 0.000 0.920 113 S CB -0.269 62.922 63.200 -0.015 0.000 0.773 113 S HN 0.811 nan 8.310 nan 0.000 0.529 114 G N 0.683 109.428 108.800 -0.092 0.000 2.444 114 G HA2 0.518 4.474 3.960 -0.006 0.000 0.268 114 G HA3 0.518 4.474 3.960 -0.006 0.000 0.268 114 G C 0.155 174.999 174.900 -0.092 0.000 1.203 114 G CA -0.450 44.476 45.100 -0.291 0.000 0.835 114 G HN 0.304 nan 8.290 nan 0.000 0.543 115 G N 0.272 109.030 108.800 -0.070 0.000 2.415 115 G HA2 0.435 4.391 3.960 -0.006 0.000 0.269 115 G HA3 0.435 4.391 3.960 -0.006 0.000 0.269 115 G C 0.330 175.380 174.900 0.250 0.000 1.209 115 G CA -0.246 44.905 45.100 0.085 0.000 0.835 115 G HN 0.599 nan 8.290 nan 0.000 0.534 116 T N 1.945 116.674 114.554 0.292 0.000 2.871 116 T HA 0.324 4.670 4.350 -0.006 0.000 0.296 116 T C 0.301 175.164 174.700 0.272 0.000 0.998 116 T CA 0.666 62.965 62.100 0.331 0.000 1.162 116 T CB 0.276 69.270 68.868 0.210 0.000 0.947 116 T HN 0.445 nan 8.240 nan 0.000 0.536 117 T N 6.872 121.629 114.554 0.338 0.000 2.879 117 T HA 0.459 4.805 4.350 -0.006 0.000 0.290 117 T C -2.573 172.252 174.700 0.208 0.000 0.993 117 T CA -1.284 60.953 62.100 0.229 0.000 0.975 117 T CB 1.943 70.921 68.868 0.185 0.000 0.981 117 T HN 0.286 nan 8.240 nan 0.000 0.439 118 P HA 0.341 nan 4.420 nan 0.000 0.274 118 P C -2.718 174.564 177.300 -0.031 0.000 1.237 118 P CA -1.865 61.275 63.100 0.067 0.000 0.793 118 P CB -0.278 31.471 31.700 0.081 0.000 0.977 119 P HA 0.121 nan 4.420 nan 0.000 0.277 119 P C -0.495 176.739 177.300 -0.110 0.000 1.240 119 P CA -0.046 63.006 63.100 -0.081 0.000 0.798 119 P CB 0.544 32.114 31.700 -0.217 0.000 0.979 120 S N 0.795 116.414 115.700 -0.136 0.000 2.475 120 S HA 0.366 4.832 4.470 -0.006 0.000 0.281 120 S C -0.032 174.262 174.600 -0.511 0.000 1.198 120 S CA -0.528 57.477 58.200 -0.326 0.000 1.063 120 S CB 0.478 63.471 63.200 -0.346 0.000 0.972 120 S HN 0.192 nan 8.310 nan 0.000 0.486 121 V N 4.699 124.297 119.914 -0.528 0.000 2.448 121 V HA 0.453 4.569 4.120 -0.006 0.000 0.295 121 V C -1.391 174.456 176.094 -0.411 0.000 1.025 121 V CA -0.704 61.357 62.300 -0.398 0.000 0.859 121 V CB 0.884 32.573 31.823 -0.223 0.000 0.988 121 V HN 0.771 nan 8.190 nan 0.000 0.431 122 Y N 5.782 126.094 120.300 0.020 0.000 2.364 122 Y HA 0.556 5.102 4.550 -0.007 0.000 0.340 122 Y C -2.253 173.675 175.900 0.047 0.000 0.975 122 Y CA -3.138 54.982 58.100 0.034 0.000 1.089 122 Y CB 2.149 40.633 38.460 0.040 0.000 1.192 122 Y HN 0.417 nan 8.280 nan 0.000 0.454 123 P HA 0.262 nan 4.420 nan 0.000 0.279 123 P C -0.965 176.432 177.300 0.162 0.000 1.239 123 P CA -0.202 63.001 63.100 0.172 0.000 0.789 123 P CB 1.500 33.296 31.700 0.159 0.000 0.933 124 L N 2.581 123.894 121.223 0.150 0.000 2.301 124 L HA 0.624 4.960 4.340 -0.006 0.000 0.278 124 L C 0.480 177.378 176.870 0.047 0.000 1.022 124 L CA -0.633 54.267 54.840 0.101 0.000 0.854 124 L CB 1.189 43.309 42.059 0.102 0.000 1.226 124 L HN 0.375 nan 8.230 nan 0.000 0.429 125 A N 4.640 127.496 122.820 0.061 0.000 2.337 125 A HA 0.950 5.266 4.320 -0.006 0.000 0.331 125 A C -2.412 175.206 177.584 0.056 0.000 1.137 125 A CA -1.421 50.643 52.037 0.045 0.000 0.807 125 A CB 0.752 19.872 19.000 0.201 0.000 1.250 125 A HN 0.443 nan 8.150 nan 0.000 0.468 126 P HA 0.324 nan 4.420 nan 0.000 0.269 126 P C 0.477 177.833 177.300 0.092 0.000 1.215 126 P CA 0.086 63.222 63.100 0.060 0.000 0.780 126 P CB 0.346 32.087 31.700 0.069 0.000 0.898 127 G N -0.035 108.803 108.800 0.062 0.000 2.544 127 G HA2 0.315 4.271 3.960 -0.006 0.000 0.242 127 G HA3 0.315 4.271 3.960 -0.006 0.000 0.242 127 G C 1.424 176.365 174.900 0.068 0.000 1.247 127 G CA 0.225 45.360 45.100 0.058 0.000 0.840 127 G HN 0.618 nan 8.290 nan 0.000 0.578 128 S N 0.708 116.444 115.700 0.061 0.000 2.392 128 S HA -0.010 4.456 4.470 -0.006 0.000 0.232 128 S C 2.084 176.712 174.600 0.046 0.000 1.041 128 S CA 2.309 60.542 58.200 0.055 0.000 1.026 128 S CB -0.126 63.098 63.200 0.040 0.000 0.845 128 S HN 1.404 nan 8.310 nan 0.000 0.465 129 A N -0.166 122.678 122.820 0.039 0.000 2.423 129 A HA 0.759 5.075 4.320 -0.006 0.000 0.246 129 A C 0.990 178.595 177.584 0.034 0.000 1.278 129 A CA 0.574 52.630 52.037 0.032 0.000 0.903 129 A CB -0.504 18.510 19.000 0.023 0.000 0.997 129 A HN 0.870 nan 8.150 nan 0.000 0.510 130 A N -1.615 121.232 122.820 0.044 0.000 2.346 130 A HA 0.602 4.918 4.320 -0.006 0.000 0.252 130 A C 0.739 178.350 177.584 0.045 0.000 1.089 130 A CA 0.987 53.049 52.037 0.042 0.000 0.797 130 A CB -0.161 18.868 19.000 0.048 0.000 1.047 130 A HN 2.292 nan 8.150 nan 0.000 0.494 136 N N 0.636 119.347 118.700 0.018 0.000 2.453 136 N HA 0.435 5.171 4.740 -0.006 0.000 0.183 136 N C 1.136 176.658 175.510 0.020 0.000 1.041 136 N CA 1.818 54.880 53.050 0.019 0.000 0.900 136 N CB 0.017 38.512 38.487 0.012 0.000 0.961 136 N HN 0.769 nan 8.380 nan 0.000 0.443 137 S N -1.465 114.243 115.700 0.014 0.000 2.568 137 S HA 0.675 5.141 4.470 -0.006 0.000 0.293 137 S C -1.306 173.295 174.600 0.002 0.000 1.089 137 S CA -0.468 57.733 58.200 0.003 0.000 0.945 137 S CB 1.580 64.772 63.200 -0.013 0.000 1.077 137 S HN 0.459 nan 8.310 nan 0.000 0.485 138 V N 3.344 123.247 119.914 -0.018 0.000 2.789 138 V HA 0.707 4.823 4.120 -0.006 0.000 0.311 138 V C -0.688 175.323 176.094 -0.138 0.000 1.073 138 V CA -0.182 62.091 62.300 -0.045 0.000 0.921 138 V CB 2.216 34.044 31.823 0.009 0.000 1.009 138 V HN 0.933 nan 8.190 nan 0.000 0.426 139 T N 7.911 122.377 114.554 -0.146 0.000 2.795 139 T HA 0.674 5.020 4.350 -0.006 0.000 0.282 139 T C -0.400 174.141 174.700 -0.266 0.000 0.980 139 T CA -0.138 61.848 62.100 -0.190 0.000 1.012 139 T CB 0.902 69.710 68.868 -0.100 0.000 0.936 139 T HN 0.549 nan 8.240 nan 0.000 0.457 140 L N 1.581 122.584 121.223 -0.366 0.000 2.279 140 L HA 0.973 5.309 4.340 -0.006 0.000 0.262 140 L C 0.611 177.352 176.870 -0.216 0.000 1.019 140 L CA -0.992 53.625 54.840 -0.370 0.000 0.823 140 L CB 2.180 43.890 42.059 -0.581 0.000 1.358 140 L HN 0.810 nan 8.230 nan 0.000 0.432 141 G N -1.083 107.732 108.800 0.024 0.000 2.606 141 G HA2 0.523 4.479 3.960 -0.006 0.000 0.300 141 G HA3 0.523 4.479 3.960 -0.006 0.000 0.300 141 G C -2.362 172.797 174.900 0.432 0.000 1.360 141 G CA -0.386 44.879 45.100 0.275 0.000 0.783 141 G HN 0.648 nan 8.290 nan 0.000 0.484 142 c N -0.040 118.798 118.600 0.396 0.000 2.608 142 c HA 0.727 5.293 4.570 -0.006 0.000 0.325 142 c C -1.108 173.090 174.090 0.179 0.000 1.147 142 c CA -0.711 55.745 56.329 0.212 0.000 1.359 142 c CB 0.436 42.979 42.510 0.054 0.000 1.912 142 c HN 0.902 nan 8.230 nan 0.000 0.466 143 L N 6.756 128.080 121.223 0.169 0.000 2.272 143 L HA 0.759 5.096 4.340 -0.006 0.000 0.289 143 L C -0.755 176.195 176.870 0.133 0.000 1.032 143 L CA 0.135 55.086 54.840 0.185 0.000 0.810 143 L CB 1.479 43.684 42.059 0.242 0.000 1.205 143 L HN 0.506 nan 8.230 nan 0.000 0.422 144 V N 5.755 125.743 119.914 0.123 0.000 2.284 144 V HA 0.465 4.581 4.120 -0.006 0.000 0.274 144 V C -0.122 176.092 176.094 0.200 0.000 1.023 144 V CA -0.625 61.720 62.300 0.075 0.000 0.808 144 V CB 0.843 32.681 31.823 0.025 0.000 1.035 144 V HN 0.773 nan 8.190 nan 0.000 0.445 145 K N 2.864 123.348 120.400 0.140 0.000 2.324 145 K HA 0.669 4.985 4.320 -0.006 0.000 0.253 145 K C 0.620 177.312 176.600 0.153 0.000 0.932 145 K CA 0.144 56.539 56.287 0.180 0.000 0.799 145 K CB 1.778 34.418 32.500 0.233 0.000 1.154 145 K HN 0.853 nan 8.250 nan 0.000 0.425 146 G N 3.043 111.916 108.800 0.122 0.000 2.248 146 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.263 146 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.263 146 G C -0.855 174.108 174.900 0.106 0.000 1.082 146 G CA 0.736 45.880 45.100 0.074 0.000 0.863 146 G HN 0.617 nan 8.290 nan 0.000 0.495 147 Y N -1.986 118.342 120.300 0.047 0.000 2.587 147 Y HA 0.896 5.443 4.550 -0.006 0.000 0.337 147 Y C -0.506 175.554 175.900 0.266 0.000 1.065 147 Y CA -3.164 54.928 58.100 -0.014 0.000 1.126 147 Y CB 1.547 39.788 38.460 -0.366 0.000 1.279 147 Y HN 0.475 nan 8.280 nan 0.000 0.489 148 F N 3.084 123.174 119.950 0.233 0.000 2.672 148 F HA 0.603 5.125 4.527 -0.008 0.000 0.311 148 F C -2.934 173.120 175.800 0.424 0.000 1.113 148 F CA -2.207 55.985 58.000 0.320 0.000 0.996 148 F CB 2.239 41.348 39.000 0.180 0.000 1.286 148 F HN 0.460 nan 8.300 nan 0.000 0.441 149 P HA 0.160 nan 4.420 nan 0.000 0.289 149 P C -0.844 176.394 177.300 -0.104 0.000 1.299 149 P CA -0.160 62.444 63.100 -0.827 0.000 0.766 149 P CB 0.861 32.118 31.700 -0.738 0.000 1.226 150 E N 0.119 120.128 120.200 -0.318 0.000 2.392 150 E HA 0.206 4.552 4.350 -0.006 0.000 0.259 150 E C -1.704 174.843 176.600 -0.088 0.000 1.108 150 E CA -0.869 55.429 56.400 -0.169 0.000 0.916 150 E CB -0.268 29.185 29.700 -0.410 0.000 0.989 150 E HN 0.452 nan 8.360 nan 0.000 0.432 151 P HA 0.305 nan 4.420 nan 0.000 0.292 151 P C -0.811 176.495 177.300 0.011 0.000 1.304 151 P CA -0.567 62.531 63.100 -0.004 0.000 0.848 151 P CB 1.042 32.715 31.700 -0.046 0.000 1.260 152 V N -3.627 116.214 119.914 -0.122 0.000 2.919 152 V HA 0.870 4.986 4.120 -0.006 0.000 0.316 152 V C -0.227 175.790 176.094 -0.128 0.000 1.077 152 V CA -0.723 61.454 62.300 -0.205 0.000 0.977 152 V CB 1.113 32.635 31.823 -0.501 0.000 1.039 152 V HN 0.788 nan 8.190 nan 0.000 0.441 153 T N 0.127 114.610 114.554 -0.119 0.000 2.807 153 T HA 0.817 5.164 4.350 -0.006 0.000 0.279 153 T C -0.423 174.204 174.700 -0.121 0.000 0.993 153 T CA -0.543 61.501 62.100 -0.093 0.000 0.970 153 T CB 1.287 70.112 68.868 -0.072 0.000 0.950 153 T HN 0.812 nan 8.240 nan 0.000 0.441 163 S N -0.502 115.218 115.700 0.033 0.000 3.521 163 S HA -0.168 4.298 4.470 -0.006 0.000 0.328 163 S C 1.304 175.918 174.600 0.022 0.000 1.165 163 S CA 1.974 60.180 58.200 0.010 0.000 0.941 163 S CB -1.254 61.952 63.200 0.010 0.000 0.951 163 S HN 1.118 nan 8.310 nan 0.000 0.539 164 G N -1.026 107.803 108.800 0.048 0.000 2.238 164 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.217 164 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.217 164 G C 0.773 175.703 174.900 0.050 0.000 0.996 164 G CA 0.545 45.672 45.100 0.045 0.000 0.632 164 G HN 0.803 nan 8.290 nan 0.000 0.503 165 S N -0.004 115.729 115.700 0.056 0.000 2.453 165 S HA 0.237 4.703 4.470 -0.006 0.000 0.231 165 S C 1.033 175.662 174.600 0.048 0.000 1.005 165 S CA 0.403 58.630 58.200 0.045 0.000 0.949 165 S CB -0.011 63.216 63.200 0.045 0.000 0.774 165 S HN 0.447 nan 8.310 nan 0.000 0.510 166 L N 1.604 122.873 121.223 0.076 0.000 2.282 166 L HA 0.314 4.650 4.340 -0.006 0.000 0.287 166 L C 1.028 177.922 176.870 0.041 0.000 1.075 166 L CA -0.263 54.606 54.840 0.048 0.000 0.839 166 L CB 1.230 43.324 42.059 0.059 0.000 1.219 166 L HN 0.115 nan 8.230 nan 0.000 0.434 167 S N 0.720 116.419 115.700 -0.002 0.000 2.641 167 S HA 0.157 4.623 4.470 -0.006 0.000 0.239 167 S C 0.933 175.498 174.600 -0.058 0.000 1.081 167 S CA -0.060 58.134 58.200 -0.010 0.000 0.904 167 S CB 0.472 63.668 63.200 -0.006 0.000 0.803 167 S HN 0.556 nan 8.310 nan 0.000 0.510 168 S N 1.201 116.859 115.700 -0.070 0.000 2.603 168 S HA 0.582 5.048 4.470 -0.006 0.000 0.268 168 S C 0.578 175.084 174.600 -0.156 0.000 1.317 168 S CA 0.146 58.285 58.200 -0.101 0.000 1.012 168 S CB 0.565 63.722 63.200 -0.071 0.000 0.926 168 S HN 1.031 nan 8.310 nan 0.000 0.539 172 H N 2.023 121.024 119.070 -0.115 0.000 2.800 172 H HA 0.550 5.102 4.556 -0.006 0.000 0.322 172 H C -0.707 174.425 175.328 -0.325 0.000 0.979 172 H CA -0.376 55.497 56.048 -0.291 0.000 1.277 172 H CB 2.260 31.768 29.762 -0.423 0.000 1.484 172 H HN 0.587 nan 8.280 nan 0.000 0.512 173 T N 5.014 119.449 114.554 -0.197 0.000 2.772 173 T HA 0.321 4.667 4.350 -0.006 0.000 0.288 173 T C 0.210 174.794 174.700 -0.192 0.000 0.994 173 T CA -0.492 61.566 62.100 -0.069 0.000 0.951 173 T CB 0.177 69.069 68.868 0.039 0.000 0.933 173 T HN 0.170 nan 8.240 nan 0.000 0.447 174 F N 3.484 123.505 119.950 0.119 0.000 2.371 174 F HA 0.424 4.947 4.527 -0.007 0.000 0.329 174 F C -1.707 174.147 175.800 0.089 0.000 1.107 174 F CA -2.428 55.628 58.000 0.094 0.000 1.137 174 F CB 0.191 39.242 39.000 0.085 0.000 1.214 174 F HN 0.331 nan 8.300 nan 0.000 0.536 175 P HA 0.148 nan 4.420 nan 0.000 0.266 175 P C -0.919 176.503 177.300 0.204 0.000 1.195 175 P CA -0.225 62.980 63.100 0.174 0.000 0.768 175 P CB 0.458 32.244 31.700 0.143 0.000 0.838 176 A N 2.636 125.570 122.820 0.189 0.000 2.386 176 A HA 0.489 4.805 4.320 -0.006 0.000 0.248 176 A C 0.037 177.767 177.584 0.243 0.000 1.082 176 A CA -0.272 51.906 52.037 0.236 0.000 0.789 176 A CB 0.079 19.233 19.000 0.257 0.000 1.025 176 A HN 0.468 nan 8.150 nan 0.000 0.490 177 V N 0.223 120.269 119.914 0.219 0.000 2.555 177 V HA 0.715 4.831 4.120 -0.006 0.000 0.302 177 V C -0.560 175.566 176.094 0.053 0.000 1.038 177 V CA -0.970 61.413 62.300 0.138 0.000 0.887 177 V CB 1.221 33.087 31.823 0.073 0.000 0.991 177 V HN 0.880 nan 8.190 nan 0.000 0.434 178 L N 3.858 125.038 121.223 -0.071 0.000 2.275 178 L HA 0.697 5.034 4.340 -0.006 0.000 0.288 178 L C -0.265 176.469 176.870 -0.227 0.000 1.046 178 L CA 0.407 55.018 54.840 -0.382 0.000 0.805 178 L CB 0.992 42.810 42.059 -0.402 0.000 1.193 178 L HN 1.035 nan 8.230 nan 0.000 0.426 179 Q N 3.582 123.235 119.800 -0.245 0.000 2.295 179 Q HA 0.550 4.886 4.340 -0.006 0.000 0.268 179 Q C -0.723 175.181 176.000 -0.160 0.000 1.010 179 Q CA -0.399 55.311 55.803 -0.154 0.000 0.856 179 Q CB 1.703 30.385 28.738 -0.095 0.000 1.349 179 Q HN 0.950 nan 8.270 nan 0.000 0.412 184 L N 0.474 121.540 121.223 -0.261 0.000 2.409 184 L HA 0.497 4.833 4.340 -0.006 0.000 0.262 184 L C -1.004 175.652 176.870 -0.357 0.000 0.992 184 L CA -0.949 53.784 54.840 -0.178 0.000 0.817 184 L CB 1.941 43.945 42.059 -0.092 0.000 1.350 184 L HN -0.208 nan 8.230 nan 0.000 0.411 185 Y N 0.030 120.129 120.300 -0.335 0.000 2.352 185 Y HA 0.601 5.146 4.550 -0.007 0.000 0.326 185 Y C 0.264 175.899 175.900 -0.440 0.000 1.166 185 Y CA -0.355 57.447 58.100 -0.497 0.000 1.182 185 Y CB 2.198 40.110 38.460 -0.913 0.000 1.216 185 Y HN 0.380 nan 8.280 nan 0.000 0.474 186 T N 4.569 119.136 114.554 0.021 0.000 2.916 186 T HA 0.679 5.025 4.350 -0.006 0.000 0.298 186 T C -1.296 173.538 174.700 0.224 0.000 1.031 186 T CA -0.698 61.489 62.100 0.145 0.000 0.993 186 T CB 1.076 70.002 68.868 0.097 0.000 1.045 186 T HN 0.488 nan 8.240 nan 0.000 0.454 187 L N -0.294 121.097 121.223 0.280 0.000 2.397 187 L HA 1.035 5.371 4.340 -0.006 0.000 0.251 187 L C -0.572 176.430 176.870 0.220 0.000 1.064 187 L CA -0.777 54.213 54.840 0.249 0.000 0.859 187 L CB 1.617 43.842 42.059 0.277 0.000 1.468 187 L HN 0.492 nan 8.230 nan 0.000 0.411 188 S N -0.588 115.262 115.700 0.250 0.000 2.599 188 S HA 0.837 5.303 4.470 -0.006 0.000 0.287 188 S C -1.175 173.667 174.600 0.403 0.000 1.105 188 S CA -0.577 57.782 58.200 0.264 0.000 0.899 188 S CB 1.789 65.095 63.200 0.177 0.000 1.100 188 S HN 0.881 nan 8.310 nan 0.000 0.482 189 S N 1.313 117.246 115.700 0.389 0.000 2.538 189 S HA 0.721 5.187 4.470 -0.006 0.000 0.288 189 S C -0.812 174.082 174.600 0.490 0.000 1.108 189 S CA -0.572 57.904 58.200 0.460 0.000 0.971 189 S CB 1.036 64.496 63.200 0.433 0.000 1.041 189 S HN 0.804 nan 8.310 nan 0.000 0.483 190 S N 2.794 118.713 115.700 0.365 0.000 2.578 190 S HA 0.865 5.331 4.470 -0.006 0.000 0.301 190 S C -0.802 173.660 174.600 -0.231 0.000 1.091 190 S CA -0.692 57.579 58.200 0.117 0.000 1.032 190 S CB 1.588 64.904 63.200 0.194 0.000 1.064 190 S HN 0.938 nan 8.310 nan 0.000 0.508 191 V N 1.543 121.101 119.914 -0.593 0.000 2.841 191 V HA 0.721 4.837 4.120 -0.006 0.000 0.310 191 V C -1.084 174.715 176.094 -0.493 0.000 1.090 191 V CA -0.204 61.645 62.300 -0.752 0.000 0.930 191 V CB 2.421 33.350 31.823 -1.491 0.000 1.014 191 V HN 1.145 nan 8.190 nan 0.000 0.425 192 T N 5.761 120.111 114.554 -0.341 0.000 2.792 192 T HA 0.683 5.030 4.350 -0.006 0.000 0.280 192 T C -0.552 174.032 174.700 -0.193 0.000 0.990 192 T CA -0.303 61.662 62.100 -0.225 0.000 0.960 192 T CB 1.286 70.075 68.868 -0.133 0.000 0.939 192 T HN 1.072 nan 8.240 nan 0.000 0.439 193 V N 1.494 121.313 119.914 -0.159 0.000 3.074 193 V HA 0.832 4.948 4.120 -0.006 0.000 0.314 193 V C -3.101 172.974 176.094 -0.031 0.000 1.117 193 V CA -3.448 58.797 62.300 -0.092 0.000 1.014 193 V CB 1.722 33.496 31.823 -0.082 0.000 1.057 193 V HN 0.467 nan 8.190 nan 0.000 0.438 194 P HA 0.277 nan 4.420 nan 0.000 0.268 194 P C 0.679 178.017 177.300 0.063 0.000 1.205 194 P CA 0.179 63.293 63.100 0.023 0.000 0.771 194 P CB 0.866 32.578 31.700 0.020 0.000 0.858 195 S N 0.171 115.914 115.700 0.072 0.000 2.442 195 S HA -0.085 4.382 4.470 -0.006 0.000 0.236 195 S C 1.108 175.766 174.600 0.097 0.000 1.007 195 S CA 0.960 59.227 58.200 0.111 0.000 0.965 195 S CB -0.588 62.663 63.200 0.086 0.000 0.773 195 S HN 0.723 nan 8.310 nan 0.000 0.504 199 W N 3.002 124.303 121.300 0.001 0.000 3.259 199 W HA 0.671 5.328 4.660 -0.006 0.000 0.331 199 W C -3.049 173.474 176.519 0.007 0.000 1.144 199 W CA -1.527 55.823 57.345 0.007 0.000 1.227 199 W CB 2.057 31.519 29.460 0.003 0.000 1.371 199 W HN -0.062 nan 8.180 nan 0.000 0.491 203 Q N 1.601 121.386 119.800 -0.024 0.000 2.399 203 Q HA 0.693 5.030 4.340 -0.006 0.000 0.276 203 Q C -0.943 175.123 176.000 0.109 0.000 1.098 203 Q CA -0.418 55.410 55.803 0.041 0.000 0.827 203 Q CB 1.953 30.731 28.738 0.067 0.000 1.386 203 Q HN 0.321 nan 8.270 nan 0.000 0.443 204 S N 0.308 116.082 115.700 0.122 0.000 2.565 204 S HA 0.473 4.939 4.470 -0.006 0.000 0.276 204 S C -0.179 174.574 174.600 0.255 0.000 1.326 204 S CA -0.514 57.797 58.200 0.184 0.000 1.045 204 S CB 0.602 63.876 63.200 0.123 0.000 0.918 204 S HN 0.318 nan 8.310 nan 0.000 0.505 205 V N 3.251 123.374 119.914 0.349 0.000 2.577 205 V HA 0.591 4.707 4.120 -0.006 0.000 0.303 205 V C 0.034 176.313 176.094 0.308 0.000 1.042 205 V CA -0.496 61.988 62.300 0.306 0.000 0.872 205 V CB 2.053 34.004 31.823 0.212 0.000 0.998 205 V HN 0.958 nan 8.190 nan 0.000 0.423 209 N N 3.043 121.482 118.700 -0.435 0.000 2.407 209 N HA 0.653 5.390 4.740 -0.006 0.000 0.277 209 N C -1.176 174.178 175.510 -0.260 0.000 0.995 209 N CA -0.614 52.283 53.050 -0.255 0.000 0.903 209 N CB 2.094 40.480 38.487 -0.169 0.000 1.218 209 N HN 0.546 nan 8.380 nan 0.000 0.487 210 V N 1.257 121.044 119.914 -0.211 0.000 2.350 210 V HA 0.725 4.841 4.120 -0.006 0.000 0.285 210 V C -0.203 175.806 176.094 -0.142 0.000 1.014 210 V CA -0.832 61.349 62.300 -0.197 0.000 0.831 210 V CB 1.046 32.739 31.823 -0.216 0.000 1.000 210 V HN 0.814 nan 8.190 nan 0.000 0.433 211 A N 3.431 126.178 122.820 -0.122 0.000 2.305 211 A HA 0.651 4.967 4.320 -0.006 0.000 0.322 211 A C -0.365 177.189 177.584 -0.050 0.000 1.187 211 A CA -0.441 51.549 52.037 -0.078 0.000 0.825 211 A CB 0.453 19.410 19.000 -0.072 0.000 1.164 211 A HN 0.968 nan 8.150 nan 0.000 0.498 212 H N 4.294 123.274 119.070 -0.149 0.000 2.736 212 H HA 0.280 4.832 4.556 -0.007 0.000 0.271 212 H C -2.254 173.022 175.328 -0.088 0.000 1.184 212 H CA -1.900 54.058 56.048 -0.150 0.000 1.378 212 H CB 1.567 31.236 29.762 -0.155 0.000 1.428 212 H HN 0.381 nan 8.280 nan 0.000 0.500 213 P HA -0.150 nan 4.420 nan 0.000 0.216 213 P C 1.337 178.468 177.300 -0.282 0.000 1.150 213 P CA 1.698 64.673 63.100 -0.208 0.000 0.843 213 P CB 0.230 31.834 31.700 -0.160 0.000 0.787 214 A N -0.224 122.295 122.820 -0.502 0.000 2.019 214 A HA -0.139 4.178 4.320 -0.006 0.000 0.219 214 A C 2.122 179.566 177.584 -0.235 0.000 1.164 214 A CA 2.075 53.898 52.037 -0.357 0.000 0.644 214 A CB -1.237 17.537 19.000 -0.377 0.000 0.805 214 A HN 0.353 nan 8.150 nan 0.000 0.449 215 S N -2.441 113.107 115.700 -0.253 0.000 2.540 215 S HA 0.260 4.726 4.470 -0.006 0.000 0.218 215 S C 0.598 175.188 174.600 -0.016 0.000 0.977 215 S CA 0.771 58.958 58.200 -0.021 0.000 0.918 215 S CB -0.261 63.037 63.200 0.163 0.000 0.806 215 S HN 0.697 nan 8.310 nan 0.000 0.496 216 S N 1.459 117.121 115.700 -0.063 0.000 3.587 216 S HA -0.141 4.325 4.470 -0.006 0.000 0.337 216 S C 0.396 174.986 174.600 -0.018 0.000 1.119 216 S CA 1.049 59.224 58.200 -0.042 0.000 0.976 216 S CB -2.539 60.644 63.200 -0.029 0.000 0.922 216 S HN 1.133 nan 8.310 nan 0.000 0.503 217 T N -1.553 113.000 114.554 -0.000 0.000 2.925 217 T HA 0.846 5.193 4.350 -0.006 0.000 0.285 217 T C -0.374 174.320 174.700 -0.011 0.000 1.021 217 T CA -0.263 61.841 62.100 0.006 0.000 1.042 217 T CB 2.259 71.146 68.868 0.031 0.000 1.037 217 T HN 0.886 nan 8.240 nan 0.000 0.481 218 A N 1.696 124.500 122.820 -0.027 0.000 2.381 218 A HA 0.712 5.028 4.320 -0.006 0.000 0.299 218 A C -0.911 176.640 177.584 -0.055 0.000 1.049 218 A CA -0.745 51.263 52.037 -0.048 0.000 0.715 218 A CB 1.606 20.576 19.000 -0.049 0.000 1.222 218 A HN 0.838 nan 8.150 nan 0.000 0.428 219 V N 2.692 122.559 119.914 -0.079 0.000 2.604 219 V HA 0.462 4.579 4.120 -0.006 0.000 0.305 219 V C -1.017 175.016 176.094 -0.102 0.000 1.043 219 V CA -0.687 61.564 62.300 -0.083 0.000 0.888 219 V CB 2.055 33.820 31.823 -0.098 0.000 0.995 219 V HN 0.909 nan 8.190 nan 0.000 0.429 220 D N 3.554 123.905 120.400 -0.082 0.000 2.391 220 D HA 0.472 5.109 4.640 -0.006 0.000 0.245 220 D C -0.660 175.600 176.300 -0.067 0.000 1.069 220 D CA -0.615 53.334 54.000 -0.085 0.000 0.831 220 D CB 2.692 43.461 40.800 -0.053 0.000 1.204 220 D HN 0.272 nan 8.370 nan 0.000 0.503 221 K N 1.603 121.953 120.400 -0.083 0.000 2.450 221 K HA 0.194 4.510 4.320 -0.006 0.000 0.257 221 K C -0.580 176.030 176.600 0.016 0.000 0.953 221 K CA -0.670 55.598 56.287 -0.032 0.000 0.844 221 K CB 1.539 34.016 32.500 -0.039 0.000 1.103 221 K HN 0.135 nan 8.250 nan 0.000 0.429 222 K N 4.686 125.125 120.400 0.064 0.000 2.298 222 K HA 0.203 4.519 4.320 -0.006 0.000 0.280 222 K C -0.320 176.388 176.600 0.181 0.000 1.032 222 K CA -0.481 55.882 56.287 0.127 0.000 0.958 222 K CB 0.498 33.067 32.500 0.115 0.000 0.978 222 K HN 0.480 nan 8.250 nan 0.000 0.472 223 I N 4.009 124.737 120.570 0.264 0.000 2.291 223 I HA 0.202 4.368 4.170 -0.006 0.000 0.292 223 I C 0.283 176.706 176.117 0.511 0.000 1.064 223 I CA -0.327 61.163 61.300 0.318 0.000 1.269 223 I CB 0.024 38.150 38.000 0.210 0.000 1.418 223 I HN 0.585 nan 8.210 nan 0.000 0.485 224 A N 9.569 132.618 122.820 0.382 0.000 2.324 224 A HA 0.849 5.165 4.320 -0.006 0.000 0.330 224 A C -2.317 175.473 177.584 0.344 0.000 1.165 224 A CA -1.317 50.902 52.037 0.304 0.000 0.813 224 A CB 0.643 19.739 19.000 0.160 0.000 1.197 224 A HN 0.511 nan 8.150 nan 0.000 0.484 225 P HA 0.390 nan 4.420 nan 0.000 0.269 225 P C -0.092 177.288 177.300 0.133 0.000 1.215 225 P CA 0.121 63.330 63.100 0.181 0.000 0.780 225 P CB 1.024 32.638 31.700 -0.144 0.000 0.898 226 A N 0.000 122.909 122.820 0.149 0.000 2.254 226 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 226 A CA 0.000 52.097 52.037 0.100 0.000 0.836 226 A CB 0.000 19.063 19.000 0.104 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486