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 1twn_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 11 Q N -0.206 119.584 119.800 -0.016 0.000 2.134 11 Q HA 0.129 4.473 4.340 0.006 0.000 0.195 11 Q C -0.177 175.810 176.000 -0.022 0.000 0.958 11 Q CA 1.230 57.023 55.803 -0.017 0.000 0.840 11 Q CB -0.003 28.727 28.738 -0.014 0.000 0.918 11 Q HN 0.349 nan 8.270 nan 0.000 0.467 12 D N 0.450 120.836 120.400 -0.023 0.000 2.350 12 D HA -0.028 4.616 4.640 0.006 0.000 0.249 12 D C 1.058 177.334 176.300 -0.040 0.000 1.119 12 D CA -0.081 53.901 54.000 -0.029 0.000 0.886 12 D CB 1.418 42.203 40.800 -0.024 0.000 1.195 12 D HN 0.098 nan 8.370 nan 0.000 0.437 13 L N 3.694 124.887 121.223 -0.051 0.000 2.013 13 L HA -0.288 4.055 4.340 0.006 0.000 0.212 13 L C 2.375 179.183 176.870 -0.103 0.000 1.073 13 L CA 2.179 56.974 54.840 -0.075 0.000 0.753 13 L CB -0.971 41.040 42.059 -0.080 0.000 0.890 13 L HN 0.536 nan 8.230 nan 0.000 0.432 14 S N -1.311 114.340 115.700 -0.082 0.000 2.374 14 S HA -0.207 4.266 4.470 0.006 0.000 0.227 14 S C 1.765 176.341 174.600 -0.039 0.000 1.037 14 S CA 1.355 59.515 58.200 -0.068 0.000 1.024 14 S CB -0.695 62.511 63.200 0.009 0.000 0.861 14 S HN 0.581 nan 8.310 nan 0.000 0.456 15 E N 1.823 122.009 120.200 -0.024 0.000 2.216 15 E HA 0.194 4.548 4.350 0.006 0.000 0.192 15 E C 2.385 178.972 176.600 -0.021 0.000 0.988 15 E CA 1.006 57.401 56.400 -0.008 0.000 0.834 15 E CB -0.784 28.912 29.700 -0.007 0.000 0.772 15 E HN 0.680 nan 8.360 nan 0.000 0.479 16 A N 1.340 124.135 122.820 -0.042 0.000 1.873 16 A HA -0.084 4.239 4.320 0.006 0.000 0.215 16 A C 2.371 179.924 177.584 -0.052 0.000 1.186 16 A CA 0.867 52.878 52.037 -0.043 0.000 0.616 16 A CB -0.711 18.261 19.000 -0.047 0.000 0.823 16 A HN 0.165 nan 8.150 nan 0.000 0.442 17 L N -0.487 120.673 121.223 -0.105 0.000 2.012 17 L HA -0.230 4.114 4.340 0.006 0.000 0.210 17 L C 2.672 179.544 176.870 0.003 0.000 1.073 17 L CA 2.048 56.808 54.840 -0.134 0.000 0.748 17 L CB -0.434 41.339 42.059 -0.476 0.000 0.891 17 L HN 0.469 nan 8.230 nan 0.000 0.431 18 K N 0.226 120.652 120.400 0.044 0.000 2.057 18 K HA -0.259 4.064 4.320 0.006 0.000 0.207 18 K C 2.086 178.710 176.600 0.041 0.000 1.049 18 K CA 1.811 58.171 56.287 0.122 0.000 0.931 18 K CB 0.004 32.573 32.500 0.115 0.000 0.714 18 K HN 0.295 nan 8.250 nan 0.000 0.440 19 E N -0.324 119.882 120.200 0.009 0.000 2.046 19 E HA -0.135 4.218 4.350 0.006 0.000 0.190 19 E C 1.773 178.361 176.600 -0.021 0.000 0.982 19 E CA 0.878 57.272 56.400 -0.010 0.000 0.800 19 E CB -0.103 29.590 29.700 -0.011 0.000 0.756 19 E HN 0.408 nan 8.360 nan 0.000 0.449 20 A N 0.437 123.246 122.820 -0.018 0.000 1.972 20 A HA -0.135 4.188 4.320 0.006 0.000 0.219 20 A C 2.238 179.795 177.584 -0.044 0.000 1.169 20 A CA 1.931 53.954 52.037 -0.024 0.000 0.635 20 A CB -0.685 18.305 19.000 -0.016 0.000 0.810 20 A HN 0.451 nan 8.150 nan 0.000 0.446 21 T N -3.331 111.188 114.554 -0.057 0.000 3.122 21 T HA 0.197 4.551 4.350 0.006 0.000 0.250 21 T C 1.394 175.935 174.700 -0.264 0.000 1.067 21 T CA 0.615 62.597 62.100 -0.196 0.000 0.966 21 T CB 0.125 68.872 68.868 -0.202 0.000 1.002 21 T HN 0.464 nan 8.240 nan 0.000 0.542 22 K N 1.601 121.923 120.400 -0.130 0.000 2.063 22 K HA -0.200 4.123 4.320 0.006 0.000 0.208 22 K C 2.281 178.827 176.600 -0.089 0.000 1.048 22 K CA 1.686 57.910 56.287 -0.105 0.000 0.928 22 K CB -0.107 32.353 32.500 -0.065 0.000 0.713 22 K HN 0.598 nan 8.250 nan 0.000 0.442 23 E N 0.289 120.439 120.200 -0.085 0.000 2.017 23 E HA -0.180 4.173 4.350 0.006 0.000 0.193 23 E C 1.892 178.454 176.600 -0.063 0.000 0.997 23 E CA 1.939 58.306 56.400 -0.054 0.000 0.804 23 E CB -0.066 29.609 29.700 -0.042 0.000 0.757 23 E HN 0.250 nan 8.360 nan 0.000 0.448 24 V N -0.475 119.359 119.914 -0.133 0.000 2.594 24 V HA -0.212 3.912 4.120 0.006 0.000 0.253 24 V C 2.539 178.540 176.094 -0.154 0.000 1.069 24 V CA 2.186 64.407 62.300 -0.130 0.000 1.082 24 V CB -0.954 30.782 31.823 -0.146 0.000 0.680 24 V HN 0.390 nan 8.190 nan 0.000 0.469 25 H N 1.347 120.160 119.070 -0.428 0.000 2.357 25 H HA -0.098 4.461 4.556 0.006 0.000 0.301 25 H C 2.248 177.585 175.328 0.015 0.000 1.082 25 H CA 2.294 58.208 56.048 -0.224 0.000 1.342 25 H CB -0.325 29.290 29.762 -0.246 0.000 1.389 25 H HN 0.499 nan 8.280 nan 0.000 0.511 26 T N 1.172 115.840 114.554 0.189 0.000 2.746 26 T HA -0.138 4.215 4.350 0.006 0.000 0.267 26 T C 2.103 176.875 174.700 0.119 0.000 1.039 26 T CA 1.432 63.628 62.100 0.160 0.000 1.142 26 T CB -0.089 68.828 68.868 0.083 0.000 0.866 26 T HN 0.476 nan 8.240 nan 0.000 0.444 27 Q N 0.675 120.531 119.800 0.093 0.000 2.096 27 Q HA -0.063 4.281 4.340 0.006 0.000 0.204 27 Q C 2.742 178.830 176.000 0.148 0.000 0.982 27 Q CA 1.495 57.359 55.803 0.101 0.000 0.850 27 Q CB -0.351 28.438 28.738 0.085 0.000 0.901 27 Q HN 0.557 nan 8.270 nan 0.000 0.422 28 A N 1.362 124.290 122.820 0.180 0.000 1.902 28 A HA -0.237 4.086 4.320 0.006 0.000 0.217 28 A C 1.826 179.517 177.584 0.178 0.000 1.181 28 A CA 1.548 53.751 52.037 0.276 0.000 0.623 28 A CB -0.409 18.780 19.000 0.315 0.000 0.818 28 A HN 0.342 nan 8.150 nan 0.000 0.443 29 E N -0.303 119.964 120.200 0.113 0.000 2.150 29 E HA -0.138 4.216 4.350 0.006 0.000 0.193 29 E C 1.322 177.964 176.600 0.070 0.000 0.985 29 E CA 1.171 57.622 56.400 0.085 0.000 0.814 29 E CB -0.246 29.541 29.700 0.144 0.000 0.752 29 E HN 0.760 nan 8.360 nan 0.000 0.466 30 N N 0.429 119.183 118.700 0.089 0.000 2.353 30 N HA 0.098 4.842 4.740 0.006 0.000 0.185 30 N C 0.071 175.631 175.510 0.083 0.000 1.098 30 N CA -0.422 52.673 53.050 0.075 0.000 0.872 30 N CB 0.425 38.956 38.487 0.073 0.000 0.970 30 N HN -0.026 nan 8.380 nan 0.000 0.467 31 A N 1.516 124.403 122.820 0.113 0.000 2.546 31 A HA -0.077 4.246 4.320 0.006 0.000 0.243 31 A C 1.294 178.943 177.584 0.108 0.000 1.063 31 A CA 0.001 52.127 52.037 0.149 0.000 0.757 31 A CB 0.165 19.328 19.000 0.271 0.000 0.991 31 A HN 0.368 nan 8.150 nan 0.000 0.503 32 E N 2.231 122.503 120.200 0.120 0.000 2.086 32 E HA -0.289 4.064 4.350 0.006 0.000 0.205 32 E C 1.364 178.022 176.600 0.097 0.000 1.027 32 E CA 2.310 58.769 56.400 0.099 0.000 0.830 32 E CB -0.270 29.495 29.700 0.109 0.000 0.751 32 E HN 0.836 nan 8.360 nan 0.000 0.456 33 F N 0.149 120.105 119.950 0.009 0.000 2.126 33 F HA -0.212 4.319 4.527 0.005 0.000 0.299 33 F C 2.198 177.957 175.800 -0.069 0.000 1.096 33 F CA 1.546 59.541 58.000 -0.009 0.000 1.255 33 F CB -0.106 38.909 39.000 0.024 0.000 0.997 33 F HN 0.128 nan 8.300 nan 0.000 0.479 34 M N -0.138 119.446 119.600 -0.026 0.000 2.254 34 M HA -0.106 4.377 4.480 0.006 0.000 0.265 34 M C 2.324 178.588 176.300 -0.061 0.000 1.066 34 M CA 1.230 56.430 55.300 -0.166 0.000 1.123 34 M CB -1.088 31.270 32.600 -0.403 0.000 1.388 34 M HN 0.202 nan 8.290 nan 0.000 0.425 35 R N 0.299 120.781 120.500 -0.030 0.000 2.075 35 R HA -0.111 4.232 4.340 0.006 0.000 0.232 35 R C 1.654 177.946 176.300 -0.013 0.000 1.126 35 R CA 1.609 57.707 56.100 -0.003 0.000 0.963 35 R CB -0.148 30.161 30.300 0.015 0.000 0.858 35 R HN 0.508 nan 8.270 nan 0.000 0.435 36 N N -0.604 118.061 118.700 -0.059 0.000 2.270 36 N HA -0.152 4.592 4.740 0.006 0.000 0.181 36 N C 1.478 176.930 175.510 -0.097 0.000 1.016 36 N CA 0.665 53.656 53.050 -0.098 0.000 0.870 36 N CB -0.096 38.295 38.487 -0.160 0.000 0.979 36 N HN 0.098 nan 8.380 nan 0.000 0.431 37 F N 2.418 122.200 119.950 -0.280 0.000 2.113 37 F HA -0.092 4.438 4.527 0.005 0.000 0.297 37 F C 2.301 178.032 175.800 -0.115 0.000 1.103 37 F CA 1.402 59.264 58.000 -0.230 0.000 1.248 37 F CB -0.375 38.484 39.000 -0.236 0.000 0.999 37 F HN -0.014 nan 8.300 nan 0.000 0.475 38 Q N -0.108 119.831 119.800 0.232 0.000 2.181 38 Q HA -0.207 4.137 4.340 0.006 0.000 0.205 38 Q C 1.550 177.601 176.000 0.086 0.000 0.980 38 Q CA 1.584 57.471 55.803 0.140 0.000 0.862 38 Q CB -0.270 28.506 28.738 0.063 0.000 0.905 38 Q HN 0.378 nan 8.270 nan 0.000 0.429 39 K N -0.409 120.017 120.400 0.042 0.000 2.522 39 K HA 0.084 4.407 4.320 0.006 0.000 0.194 39 K C 0.677 177.264 176.600 -0.020 0.000 1.026 39 K CA 0.390 56.680 56.287 0.005 0.000 1.119 39 K CB 0.295 32.788 32.500 -0.011 0.000 0.856 39 K HN 0.342 nan 8.250 nan 0.000 0.513 40 G N 1.628 110.417 108.800 -0.019 0.000 2.155 40 G HA2 -0.326 3.638 3.960 0.006 0.000 0.257 40 G HA3 -0.326 3.638 3.960 0.006 0.000 0.257 40 G C -0.142 174.670 174.900 -0.147 0.000 0.983 40 G CA 0.034 45.086 45.100 -0.080 0.000 0.676 40 G HN 0.453 nan 8.290 nan 0.000 0.528 41 Q N -0.205 119.499 119.800 -0.160 0.000 2.771 41 Q HA 0.572 4.915 4.340 0.006 0.000 0.239 41 Q C -0.576 175.248 176.000 -0.294 0.000 1.231 41 Q CA -0.239 55.454 55.803 -0.183 0.000 1.056 41 Q CB 1.907 30.569 28.738 -0.126 0.000 1.284 41 Q HN 0.349 nan 8.270 nan 0.000 0.558 42 V N 1.341 121.037 119.914 -0.364 0.000 2.733 42 V HA 0.512 4.635 4.120 0.006 0.000 0.306 42 V C -0.275 175.649 176.094 -0.283 0.000 1.084 42 V CA -0.399 61.632 62.300 -0.450 0.000 0.905 42 V CB 2.326 33.622 31.823 -0.878 0.000 1.010 42 V HN 0.706 nan 8.190 nan 0.000 0.424 43 T N 3.273 117.725 114.554 -0.171 0.000 2.881 43 T HA 0.467 4.821 4.350 0.006 0.000 0.278 43 T C 1.113 175.780 174.700 -0.054 0.000 0.982 43 T CA -0.484 61.560 62.100 -0.093 0.000 0.989 43 T CB 1.273 70.115 68.868 -0.044 0.000 1.058 43 T HN 0.694 nan 8.240 nan 0.000 0.529 44 R N 0.075 120.560 120.500 -0.024 0.000 2.096 44 R HA -0.094 4.249 4.340 0.006 0.000 0.235 44 R C 1.950 178.243 176.300 -0.011 0.000 1.127 44 R CA 1.750 57.850 56.100 0.000 0.000 0.968 44 R CB -0.483 29.887 30.300 0.116 0.000 0.861 44 R HN 0.790 nan 8.270 nan 0.000 0.440 45 D N -0.323 120.084 120.400 0.011 0.000 2.144 45 D HA -0.083 4.561 4.640 0.006 0.000 0.200 45 D C 1.888 178.229 176.300 0.068 0.000 0.978 45 D CA 1.447 55.460 54.000 0.021 0.000 0.833 45 D CB -0.221 40.597 40.800 0.031 0.000 0.961 45 D HN 0.230 nan 8.370 nan 0.000 0.470 46 G N -0.749 108.115 108.800 0.108 0.000 2.402 46 G HA2 -0.244 3.719 3.960 0.006 0.000 0.216 46 G HA3 -0.244 3.719 3.960 0.006 0.000 0.216 46 G C 1.516 176.582 174.900 0.278 0.000 1.162 46 G CA 0.491 45.739 45.100 0.248 0.000 0.777 46 G HN 0.345 nan 8.290 nan 0.000 0.539 47 F N 1.595 121.532 119.950 -0.022 0.000 2.134 47 F HA 0.043 4.573 4.527 0.005 0.000 0.299 47 F C 2.659 178.348 175.800 -0.185 0.000 1.097 47 F CA 1.637 59.582 58.000 -0.090 0.000 1.264 47 F CB -0.012 38.793 39.000 -0.326 0.000 1.001 47 F HN 0.030 nan 8.300 nan 0.000 0.479 48 K N 0.132 120.414 120.400 -0.196 0.000 2.097 48 K HA -0.157 4.167 4.320 0.006 0.000 0.206 48 K C 2.100 178.703 176.600 0.006 0.000 1.049 48 K CA 1.596 57.762 56.287 -0.202 0.000 0.933 48 K CB -0.381 32.000 32.500 -0.199 0.000 0.717 48 K HN 0.347 nan 8.250 nan 0.000 0.442 49 L N 0.470 121.718 121.223 0.041 0.000 2.093 49 L HA -0.171 4.173 4.340 0.006 0.000 0.208 49 L C 2.224 179.082 176.870 -0.020 0.000 1.085 49 L CA 0.740 55.619 54.840 0.066 0.000 0.755 49 L CB -0.229 41.871 42.059 0.069 0.000 0.904 49 L HN 0.002 nan 8.230 nan 0.000 0.435 50 V N -0.683 119.185 119.914 -0.077 0.000 2.358 50 V HA -0.277 3.847 4.120 0.006 0.000 0.246 50 V C 2.528 178.480 176.094 -0.236 0.000 1.047 50 V CA 1.395 63.627 62.300 -0.113 0.000 1.035 50 V CB -0.361 31.462 31.823 -0.001 0.000 0.658 50 V HN 0.353 nan 8.190 nan 0.000 0.452 51 M N -0.026 119.345 119.600 -0.382 0.000 2.132 51 M HA -0.091 4.393 4.480 0.006 0.000 0.263 51 M C 2.451 178.636 176.300 -0.192 0.000 1.065 51 M CA 2.139 57.204 55.300 -0.392 0.000 1.122 51 M CB -1.533 30.806 32.600 -0.435 0.000 1.365 51 M HN 0.397 nan 8.290 nan 0.000 0.411 52 A N 0.130 122.905 122.820 -0.074 0.000 1.883 52 A HA -0.146 4.177 4.320 0.006 0.000 0.217 52 A C 2.529 180.135 177.584 0.037 0.000 1.186 52 A CA 2.311 54.333 52.037 -0.026 0.000 0.624 52 A CB -0.920 18.116 19.000 0.060 0.000 0.822 52 A HN 0.489 nan 8.150 nan 0.000 0.444 53 S N -0.047 115.679 115.700 0.044 0.000 2.353 53 S HA -0.152 4.321 4.470 0.006 0.000 0.222 53 S C 1.859 176.431 174.600 -0.047 0.000 1.035 53 S CA 1.585 59.820 58.200 0.057 0.000 1.025 53 S CB -0.569 62.617 63.200 -0.024 0.000 0.902 53 S HN 0.494 nan 8.310 nan 0.000 0.440 54 L N -0.038 121.099 121.223 -0.143 0.000 2.043 54 L HA -0.197 4.146 4.340 0.006 0.000 0.212 54 L C 2.392 179.228 176.870 -0.056 0.000 1.075 54 L CA 1.814 56.547 54.840 -0.180 0.000 0.752 54 L CB -0.637 41.167 42.059 -0.425 0.000 0.891 54 L HN 0.364 nan 8.230 nan 0.000 0.432 55 Y N 0.487 120.671 120.300 -0.194 0.000 2.097 55 Y HA -0.338 4.215 4.550 0.005 0.000 0.282 55 Y C 2.592 178.421 175.900 -0.120 0.000 1.152 55 Y CA 2.031 60.031 58.100 -0.167 0.000 1.136 55 Y CB -0.609 37.693 38.460 -0.263 0.000 0.975 55 Y HN 0.214 nan 8.280 nan 0.000 0.498 56 H N -0.510 118.453 119.070 -0.179 0.000 2.319 56 H HA -0.162 4.397 4.556 0.006 0.000 0.299 56 H C 2.342 177.478 175.328 -0.320 0.000 1.092 56 H CA 2.103 57.986 56.048 -0.275 0.000 1.302 56 H CB -0.270 29.477 29.762 -0.026 0.000 1.373 56 H HN 0.343 nan 8.280 nan 0.000 0.497 57 I N -0.249 120.179 120.570 -0.236 0.000 2.163 57 I HA -0.325 3.848 4.170 0.006 0.000 0.243 57 I C 1.683 177.503 176.117 -0.496 0.000 1.085 57 I CA 1.386 62.364 61.300 -0.537 0.000 1.347 57 I CB -0.289 37.192 38.000 -0.864 0.000 1.044 57 I HN 0.265 nan 8.210 nan 0.000 0.408 58 Y N 0.147 120.259 120.300 -0.314 0.000 2.293 58 Y HA -0.157 4.397 4.550 0.006 0.000 0.291 58 Y C 2.476 178.260 175.900 -0.193 0.000 1.137 58 Y CA 1.021 58.991 58.100 -0.217 0.000 1.202 58 Y CB -0.564 37.822 38.460 -0.123 0.000 0.990 58 Y HN -0.095 nan 8.280 nan 0.000 0.537 59 V N -0.410 119.403 119.914 -0.168 0.000 2.295 59 V HA -0.360 3.763 4.120 0.006 0.000 0.246 59 V C 2.478 178.508 176.094 -0.107 0.000 1.049 59 V CA 1.869 64.059 62.300 -0.183 0.000 1.024 59 V CB -1.314 30.277 31.823 -0.388 0.000 0.648 59 V HN 0.453 nan 8.190 nan 0.000 0.447 60 A N -0.315 122.393 122.820 -0.187 0.000 1.873 60 A HA -0.176 4.147 4.320 0.006 0.000 0.215 60 A C 2.151 179.570 177.584 -0.274 0.000 1.186 60 A CA 2.043 53.905 52.037 -0.291 0.000 0.616 60 A CB -0.589 18.105 19.000 -0.511 0.000 0.823 60 A HN 0.450 nan 8.150 nan 0.000 0.442 61 L N 0.269 121.343 121.223 -0.250 0.000 2.017 61 L HA -0.130 4.213 4.340 0.006 0.000 0.208 61 L C 2.064 178.926 176.870 -0.013 0.000 1.073 61 L CA 2.464 57.199 54.840 -0.174 0.000 0.745 61 L CB -0.705 41.203 42.059 -0.251 0.000 0.894 61 L HN 0.523 nan 8.230 nan 0.000 0.432 62 E N -0.857 119.392 120.200 0.082 0.000 2.274 62 E HA -0.206 4.147 4.350 0.006 0.000 0.194 62 E C 1.906 178.567 176.600 0.101 0.000 0.996 62 E CA 0.809 57.316 56.400 0.179 0.000 0.840 62 E CB 0.005 29.865 29.700 0.266 0.000 0.772 62 E HN 0.649 nan 8.360 nan 0.000 0.491 63 E N 1.085 121.317 120.200 0.052 0.000 2.047 63 E HA -0.188 4.166 4.350 0.006 0.000 0.191 63 E C 1.757 178.374 176.600 0.027 0.000 0.987 63 E CA 0.802 57.236 56.400 0.056 0.000 0.799 63 E CB 0.269 30.026 29.700 0.095 0.000 0.752 63 E HN 0.073 nan 8.360 nan 0.000 0.449 64 E N 0.521 120.718 120.200 -0.005 0.000 2.150 64 E HA -0.125 4.228 4.350 0.006 0.000 0.193 64 E C 2.152 178.667 176.600 -0.141 0.000 0.985 64 E CA 0.524 56.895 56.400 -0.049 0.000 0.814 64 E CB -0.097 29.558 29.700 -0.075 0.000 0.752 64 E HN 0.445 nan 8.360 nan 0.000 0.466 65 I N 1.222 121.703 120.570 -0.149 0.000 2.202 65 I HA -0.221 3.952 4.170 0.006 0.000 0.242 65 I C 2.188 178.199 176.117 -0.176 0.000 1.091 65 I CA 0.972 62.102 61.300 -0.282 0.000 1.368 65 I CB -0.105 37.879 38.000 -0.026 0.000 1.058 65 I HN -0.011 nan 8.210 nan 0.000 0.410 66 E N 0.488 120.664 120.200 -0.039 0.000 2.153 66 E HA -0.236 4.117 4.350 0.006 0.000 0.194 66 E C 2.127 178.674 176.600 -0.089 0.000 0.988 66 E CA 0.838 57.215 56.400 -0.040 0.000 0.811 66 E CB -0.325 29.396 29.700 0.036 0.000 0.746 66 E HN 0.432 nan 8.360 nan 0.000 0.466 67 R N 0.849 121.302 120.500 -0.079 0.000 2.090 67 R HA -0.061 4.282 4.340 0.006 0.000 0.228 67 R C 0.502 176.746 176.300 -0.093 0.000 1.110 67 R CA 1.330 57.389 56.100 -0.068 0.000 0.973 67 R CB 0.043 30.316 30.300 -0.044 0.000 0.869 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 N N 0.383 119.000 118.700 -0.138 0.000 2.273 68 N HA 0.010 4.753 4.740 0.006 0.000 0.231 68 N C 0.548 175.985 175.510 -0.122 0.000 1.134 68 N CA -0.159 52.821 53.050 -0.118 0.000 0.856 68 N CB 0.838 39.259 38.487 -0.110 0.000 1.068 68 N HN 0.297 nan 8.380 nan 0.000 0.510 69 K N 0.585 120.849 120.400 -0.226 0.000 2.283 69 K HA -0.037 4.287 4.320 0.006 0.000 0.202 69 K C 0.787 177.253 176.600 -0.224 0.000 1.048 69 K CA 1.064 57.131 56.287 -0.366 0.000 0.948 69 K CB 0.157 32.077 32.500 -0.967 0.000 0.742 69 K HN 0.144 nan 8.250 nan 0.000 0.458 70 E N 1.333 121.452 120.200 -0.136 0.000 2.318 70 E HA -0.013 4.340 4.350 0.006 0.000 0.193 70 E C 0.552 177.138 176.600 -0.023 0.000 0.998 70 E CA 0.193 56.551 56.400 -0.070 0.000 0.859 70 E CB 0.204 29.871 29.700 -0.056 0.000 0.812 70 E HN 0.268 nan 8.360 nan 0.000 0.492 71 S N 2.517 118.214 115.700 -0.004 0.000 2.562 71 S HA 0.047 4.521 4.470 0.006 0.000 0.281 71 S C -1.490 173.136 174.600 0.043 0.000 1.333 71 S CA -1.248 56.965 58.200 0.022 0.000 1.052 71 S CB 0.989 64.208 63.200 0.033 0.000 0.884 71 S HN -0.125 nan 8.310 nan 0.000 0.506 72 P HA -0.033 nan 4.420 nan 0.000 0.234 72 P C 1.262 178.582 177.300 0.034 0.000 1.167 72 P CA 0.757 63.869 63.100 0.021 0.000 0.763 72 P CB -0.362 31.343 31.700 0.009 0.000 0.835 73 V N -6.493 113.463 119.914 0.071 0.000 3.461 73 V HA 0.137 4.261 4.120 0.006 0.000 0.267 73 V C 1.554 177.752 176.094 0.173 0.000 1.186 73 V CA 0.875 63.233 62.300 0.096 0.000 1.154 73 V CB -1.275 30.612 31.823 0.106 0.000 0.802 73 V HN -0.056 nan 8.190 nan 0.000 0.474 74 F N -0.107 119.848 119.950 0.009 0.000 2.764 74 F HA 0.607 5.137 4.527 0.005 0.000 0.342 74 F C 2.258 178.070 175.800 0.021 0.000 0.873 74 F CA 0.436 58.455 58.000 0.032 0.000 1.086 74 F CB 0.090 39.118 39.000 0.047 0.000 0.937 74 F HN 0.071 nan 8.300 nan 0.000 0.623 75 A N 1.658 124.535 122.820 0.095 0.000 1.929 75 A HA -0.239 4.084 4.320 0.006 0.000 0.221 75 A C -0.448 177.085 177.584 -0.085 0.000 1.211 75 A CA 2.647 54.699 52.037 0.025 0.000 0.657 75 A CB -2.210 16.793 19.000 0.004 0.000 0.827 75 A HN 0.364 nan 8.150 nan 0.000 0.462 76 P HA -0.091 nan 4.420 nan 0.000 0.219 76 P C 0.988 178.112 177.300 -0.294 0.000 1.146 76 P CA 1.734 64.720 63.100 -0.189 0.000 0.808 76 P CB -0.124 31.486 31.700 -0.149 0.000 0.779 77 V N -6.329 113.334 119.914 -0.418 0.000 3.121 77 V HA 0.247 4.371 4.120 0.006 0.000 0.344 77 V C 0.020 175.965 176.094 -0.249 0.000 1.390 77 V CA -0.774 61.264 62.300 -0.438 0.000 1.177 77 V CB -1.471 29.937 31.823 -0.691 0.000 1.163 77 V HN -0.078 nan 8.190 nan 0.000 0.484 78 Y N 1.938 121.978 120.300 -0.433 0.000 2.504 78 Y HA 0.640 5.193 4.550 0.005 0.000 0.351 78 Y C -0.716 174.968 175.900 -0.360 0.000 0.988 78 Y CA -1.974 56.056 58.100 -0.117 0.000 1.239 78 Y CB 0.518 38.993 38.460 0.025 0.000 1.128 78 Y HN 0.281 nan 8.280 nan 0.000 0.525 79 F N 8.959 128.860 119.950 -0.081 0.000 2.584 79 F HA 0.318 4.848 4.527 0.005 0.000 0.328 79 F C -1.633 174.039 175.800 -0.213 0.000 1.407 79 F CA -2.007 55.930 58.000 -0.105 0.000 1.145 79 F CB 0.745 39.881 39.000 0.228 0.000 1.440 79 F HN 0.387 nan 8.300 nan 0.000 0.580 80 P HA -0.221 nan 4.420 nan 0.000 0.213 80 P C 1.255 178.558 177.300 0.006 0.000 1.170 80 P CA 1.808 64.782 63.100 -0.210 0.000 0.902 80 P CB 0.536 32.007 31.700 -0.381 0.000 0.789 81 E N 0.285 120.479 120.200 -0.010 0.000 2.051 81 E HA -0.184 4.169 4.350 0.006 0.000 0.192 81 E C 2.015 178.704 176.600 0.149 0.000 0.991 81 E CA 1.319 57.773 56.400 0.090 0.000 0.799 81 E CB -0.662 29.065 29.700 0.044 0.000 0.748 81 E HN 0.372 nan 8.360 nan 0.000 0.449 82 E N 0.156 120.396 120.200 0.067 0.000 2.150 82 E HA -0.057 4.296 4.350 0.006 0.000 0.193 82 E C 1.956 178.465 176.600 -0.151 0.000 0.985 82 E CA 0.738 57.071 56.400 -0.113 0.000 0.814 82 E CB 0.002 29.532 29.700 -0.282 0.000 0.752 82 E HN 0.218 nan 8.360 nan 0.000 0.466 83 L N 0.156 121.343 121.223 -0.060 0.000 2.749 83 L HA 0.135 4.478 4.340 0.006 0.000 0.242 83 L C 0.526 177.449 176.870 0.088 0.000 1.103 83 L CA -0.384 54.417 54.840 -0.065 0.000 0.906 83 L CB -0.153 41.558 42.059 -0.581 0.000 1.228 83 L HN 0.250 nan 8.230 nan 0.000 0.517 84 H N 1.128 120.216 119.070 0.030 0.000 3.125 84 H HA 0.038 4.597 4.556 0.006 0.000 0.310 84 H C 0.126 175.440 175.328 -0.024 0.000 0.980 84 H CA 0.226 56.331 56.048 0.095 0.000 1.422 84 H CB 0.767 30.574 29.762 0.076 0.000 1.432 84 H HN 0.113 nan 8.280 nan 0.000 0.577 85 R N 3.122 123.545 120.500 -0.128 0.000 2.344 85 R HA 0.027 4.371 4.340 0.006 0.000 0.209 85 R C 2.094 178.274 176.300 -0.200 0.000 0.886 85 R CA 0.033 55.888 56.100 -0.409 0.000 1.040 85 R CB -0.033 29.736 30.300 -0.885 0.000 1.114 85 R HN 0.685 nan 8.270 nan 0.000 0.547 86 K N 1.477 121.878 120.400 0.002 0.000 2.015 86 K HA -0.164 4.159 4.320 0.006 0.000 0.216 86 K C 1.893 178.557 176.600 0.106 0.000 1.052 86 K CA 1.986 58.336 56.287 0.105 0.000 0.937 86 K CB -0.063 32.536 32.500 0.165 0.000 0.719 86 K HN 0.079 nan 8.250 nan 0.000 0.446 87 A N 0.874 123.757 122.820 0.105 0.000 1.883 87 A HA -0.161 4.162 4.320 0.006 0.000 0.217 87 A C 2.345 179.915 177.584 -0.023 0.000 1.186 87 A CA 2.190 54.271 52.037 0.074 0.000 0.624 87 A CB -0.945 18.130 19.000 0.125 0.000 0.822 87 A HN 0.549 nan 8.150 nan 0.000 0.444 88 A N -0.571 122.186 122.820 -0.106 0.000 1.933 88 A HA -0.033 4.290 4.320 0.006 0.000 0.218 88 A C 2.157 179.695 177.584 -0.076 0.000 1.175 88 A CA 1.521 53.483 52.037 -0.125 0.000 0.628 88 A CB -0.542 18.317 19.000 -0.235 0.000 0.814 88 A HN 0.483 nan 8.150 nan 0.000 0.444 89 L N -0.826 120.362 121.223 -0.058 0.000 2.156 89 L HA -0.150 4.193 4.340 0.006 0.000 0.208 89 L C 2.520 179.235 176.870 -0.258 0.000 1.095 89 L CA 1.211 56.003 54.840 -0.081 0.000 0.770 89 L CB -0.450 41.609 42.059 -0.001 0.000 0.914 89 L HN 0.482 nan 8.230 nan 0.000 0.439 90 E N -0.490 119.565 120.200 -0.242 0.000 2.072 90 E HA -0.224 4.129 4.350 0.006 0.000 0.191 90 E C 2.221 178.514 176.600 -0.512 0.000 0.985 90 E CA 0.809 56.883 56.400 -0.542 0.000 0.801 90 E CB -0.034 29.613 29.700 -0.088 0.000 0.750 90 E HN 0.441 nan 8.360 nan 0.000 0.452 91 Q N 0.926 120.593 119.800 -0.221 0.000 2.061 91 Q HA -0.185 4.158 4.340 0.006 0.000 0.204 91 Q C 1.784 177.713 176.000 -0.119 0.000 0.984 91 Q CA 1.298 57.018 55.803 -0.138 0.000 0.846 91 Q CB -0.286 28.410 28.738 -0.071 0.000 0.902 91 Q HN 0.333 nan 8.270 nan 0.000 0.421 92 D N 0.400 120.761 120.400 -0.064 0.000 2.144 92 D HA -0.073 4.570 4.640 0.006 0.000 0.200 92 D C 2.135 178.566 176.300 0.219 0.000 0.978 92 D CA 0.599 54.690 54.000 0.151 0.000 0.833 92 D CB -0.128 40.844 40.800 0.286 0.000 0.961 92 D HN 0.198 nan 8.370 nan 0.000 0.470 93 L N 0.648 121.767 121.223 -0.174 0.000 2.141 93 L HA -0.085 4.258 4.340 0.006 0.000 0.209 93 L C 2.472 179.183 176.870 -0.265 0.000 1.094 93 L CA 0.782 55.477 54.840 -0.243 0.000 0.763 93 L CB -0.341 41.182 42.059 -0.894 0.000 0.908 93 L HN -0.026 nan 8.230 nan 0.000 0.437 94 A N -0.165 122.336 122.820 -0.531 0.000 1.930 94 A HA -0.252 4.071 4.320 0.006 0.000 0.217 94 A C 2.122 179.730 177.584 0.040 0.000 1.175 94 A CA 1.380 53.311 52.037 -0.177 0.000 0.627 94 A CB -0.630 18.310 19.000 -0.100 0.000 0.815 94 A HN 0.424 nan 8.150 nan 0.000 0.443 95 F N -1.214 118.668 119.950 -0.113 0.000 2.163 95 F HA -0.043 4.487 4.527 0.005 0.000 0.297 95 F C 1.851 177.532 175.800 -0.198 0.000 1.094 95 F CA 1.264 59.148 58.000 -0.195 0.000 1.290 95 F CB -0.384 38.409 39.000 -0.346 0.000 1.017 95 F HN 0.344 nan 8.300 nan 0.000 0.483 96 W N -1.561 119.729 121.300 -0.017 0.000 2.476 96 W HA -0.084 4.579 4.660 0.006 0.000 0.281 96 W C 1.419 177.810 176.519 -0.215 0.000 1.230 96 W CA 0.888 58.150 57.345 -0.137 0.000 1.287 96 W CB -0.356 29.165 29.460 0.101 0.000 1.108 96 W HN 0.018 nan 8.180 nan 0.000 0.567 97 Y N -0.668 119.730 120.300 0.163 0.000 2.453 97 Y HA 0.430 4.983 4.550 0.006 0.000 0.247 97 Y C 1.265 177.237 175.900 0.120 0.000 1.124 97 Y CA 0.341 58.535 58.100 0.155 0.000 1.243 97 Y CB 0.387 38.987 38.460 0.232 0.000 1.213 97 Y HN -0.107 nan 8.280 nan 0.000 0.523 98 G N 0.440 109.371 108.800 0.218 0.000 2.655 98 G HA2 -0.182 3.781 3.960 0.006 0.000 0.680 98 G HA3 -0.182 3.781 3.960 0.006 0.000 0.680 98 G C -2.229 172.832 174.900 0.269 0.000 1.302 98 G CA -0.665 44.531 45.100 0.161 0.000 0.872 98 G HN -0.048 nan 8.290 nan 0.000 0.540 99 P HA -0.044 nan 4.420 nan 0.000 0.218 99 P C 1.355 178.746 177.300 0.151 0.000 1.146 99 P CA 1.336 64.550 63.100 0.191 0.000 0.813 99 P CB 0.003 31.762 31.700 0.098 0.000 0.778 100 R N -0.768 119.789 120.500 0.094 0.000 2.609 100 R HA 0.099 4.442 4.340 0.006 0.000 0.326 100 R C 1.578 177.825 176.300 -0.089 0.000 1.090 100 R CA -0.311 55.757 56.100 -0.053 0.000 1.072 100 R CB -0.473 29.810 30.300 -0.029 0.000 1.330 100 R HN 0.381 nan 8.270 nan 0.000 0.572 101 W N 0.834 122.128 121.300 -0.010 0.000 2.305 101 W HA -0.253 4.409 4.660 0.004 0.000 0.308 101 W C 0.911 177.322 176.519 -0.181 0.000 1.226 101 W CA 0.739 58.042 57.345 -0.071 0.000 1.253 101 W CB -0.850 28.563 29.460 -0.079 0.000 1.146 101 W HN 0.142 nan 8.180 nan 0.000 0.507 102 Q N 1.359 120.415 119.800 -1.240 0.000 2.133 102 Q HA -0.232 4.111 4.340 0.006 0.000 0.208 102 Q C 2.007 177.728 176.000 -0.466 0.000 0.991 102 Q CA 2.888 58.010 55.803 -1.135 0.000 0.867 102 Q CB -0.481 27.547 28.738 -1.184 0.000 0.911 102 Q HN 0.721 nan 8.270 nan 0.000 0.417 103 E N -0.403 119.605 120.200 -0.321 0.000 2.479 103 E HA 0.019 4.372 4.350 0.006 0.000 0.193 103 E C 1.505 178.059 176.600 -0.076 0.000 1.049 103 E CA 0.631 56.934 56.400 -0.161 0.000 0.870 103 E CB 0.272 29.896 29.700 -0.128 0.000 0.944 103 E HN 0.241 nan 8.360 nan 0.000 0.492 104 V N -1.246 118.629 119.914 -0.065 0.000 3.485 104 V HA 0.254 4.378 4.120 0.006 0.000 0.280 104 V C 0.927 177.021 176.094 -0.001 0.000 1.495 104 V CA -0.559 61.753 62.300 0.020 0.000 1.018 104 V CB -0.463 31.427 31.823 0.111 0.000 0.818 104 V HN 0.279 nan 8.190 nan 0.000 0.436 105 I N 1.386 121.854 120.570 -0.169 0.000 2.692 105 I HA 0.441 4.615 4.170 0.006 0.000 0.284 105 I C -1.632 174.502 176.117 0.028 0.000 1.159 105 I CA -1.475 59.644 61.300 -0.303 0.000 1.423 105 I CB 0.066 37.818 38.000 -0.413 0.000 1.380 105 I HN 0.076 nan 8.210 nan 0.000 0.580 106 P HA 0.132 nan 4.420 nan 0.000 0.276 106 P C -1.520 175.970 177.300 0.316 0.000 1.244 106 P CA 0.035 63.248 63.100 0.189 0.000 0.801 106 P CB 0.758 32.559 31.700 0.168 0.000 1.006 107 Y N 1.000 121.317 120.300 0.029 0.000 2.475 107 Y HA 0.269 4.823 4.550 0.007 0.000 0.343 107 Y C -0.207 175.635 175.900 -0.096 0.000 1.068 107 Y CA -0.660 57.359 58.100 -0.135 0.000 1.307 107 Y CB 0.373 38.695 38.460 -0.229 0.000 1.097 107 Y HN 0.414 nan 8.280 nan 0.000 0.530 108 T N 2.977 117.404 114.554 -0.211 0.000 2.874 108 T HA 0.376 4.730 4.350 0.006 0.000 0.281 108 T C -1.871 172.610 174.700 -0.366 0.000 0.994 108 T CA -1.943 60.023 62.100 -0.223 0.000 1.015 108 T CB 1.741 70.547 68.868 -0.103 0.000 1.028 108 T HN 0.362 nan 8.240 nan 0.000 0.523 109 P HA -0.099 nan 4.420 nan 0.000 0.216 109 P C 1.551 178.729 177.300 -0.203 0.000 1.150 109 P CA 1.477 64.435 63.100 -0.237 0.000 0.837 109 P CB -0.358 31.254 31.700 -0.147 0.000 0.786 110 A N -0.336 122.392 122.820 -0.154 0.000 1.930 110 A HA -0.121 4.202 4.320 0.006 0.000 0.217 110 A C 2.391 179.914 177.584 -0.102 0.000 1.175 110 A CA 1.710 53.678 52.037 -0.115 0.000 0.627 110 A CB -1.342 17.601 19.000 -0.095 0.000 0.815 110 A HN 0.101 nan 8.150 nan 0.000 0.443 111 M N -1.241 118.273 119.600 -0.144 0.000 2.132 111 M HA -0.202 4.282 4.480 0.006 0.000 0.263 111 M C 2.513 178.734 176.300 -0.132 0.000 1.065 111 M CA 1.943 57.184 55.300 -0.098 0.000 1.122 111 M CB -0.380 32.168 32.600 -0.086 0.000 1.365 111 M HN 0.603 nan 8.290 nan 0.000 0.411 112 Q N 0.617 120.185 119.800 -0.387 0.000 2.084 112 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 112 Q C 2.058 178.000 176.000 -0.097 0.000 0.978 112 Q CA 1.513 57.115 55.803 -0.336 0.000 0.844 112 Q CB 0.068 28.478 28.738 -0.547 0.000 0.898 112 Q HN 0.453 nan 8.270 nan 0.000 0.426 113 R N -0.781 119.661 120.500 -0.096 0.000 2.096 113 R HA -0.185 4.158 4.340 0.006 0.000 0.235 113 R C 2.207 178.509 176.300 0.004 0.000 1.127 113 R CA 1.410 57.480 56.100 -0.050 0.000 0.968 113 R CB -0.458 29.798 30.300 -0.073 0.000 0.861 113 R HN 0.343 nan 8.270 nan 0.000 0.440 114 Y N 1.409 121.630 120.300 -0.131 0.000 2.114 114 Y HA -0.196 4.358 4.550 0.006 0.000 0.284 114 Y C 2.321 178.118 175.900 -0.172 0.000 1.143 114 Y CA 0.824 58.833 58.100 -0.151 0.000 1.135 114 Y CB -0.637 37.723 38.460 -0.167 0.000 0.980 114 Y HN -0.264 nan 8.280 nan 0.000 0.499 115 V N 0.874 120.828 119.914 0.066 0.000 2.282 115 V HA -0.379 3.744 4.120 0.006 0.000 0.249 115 V C 2.470 178.543 176.094 -0.035 0.000 1.057 115 V CA 2.468 64.738 62.300 -0.050 0.000 1.032 115 V CB -0.747 31.121 31.823 0.074 0.000 0.645 115 V HN 0.373 nan 8.190 nan 0.000 0.447 116 K N 0.130 120.559 120.400 0.049 0.000 2.032 116 K HA -0.281 4.043 4.320 0.006 0.000 0.209 116 K C 2.334 178.947 176.600 0.021 0.000 1.048 116 K CA 2.004 58.332 56.287 0.069 0.000 0.927 116 K CB -0.222 32.301 32.500 0.038 0.000 0.712 116 K HN 0.221 nan 8.250 nan 0.000 0.441 117 R N 1.122 121.611 120.500 -0.018 0.000 2.096 117 R HA -0.040 4.303 4.340 0.006 0.000 0.235 117 R C 2.115 178.342 176.300 -0.122 0.000 1.127 117 R CA 1.409 57.481 56.100 -0.046 0.000 0.968 117 R CB -0.687 29.582 30.300 -0.051 0.000 0.861 117 R HN 0.341 nan 8.270 nan 0.000 0.440 118 L N -0.605 120.487 121.223 -0.219 0.000 2.017 118 L HA -0.220 4.123 4.340 0.006 0.000 0.208 118 L C 2.421 179.152 176.870 -0.233 0.000 1.073 118 L CA 1.511 56.143 54.840 -0.345 0.000 0.745 118 L CB -0.624 41.175 42.059 -0.432 0.000 0.894 118 L HN 0.353 nan 8.230 nan 0.000 0.432 119 H N -0.314 118.709 119.070 -0.078 0.000 2.389 119 H HA -0.126 4.433 4.556 0.005 0.000 0.299 119 H C 2.188 177.492 175.328 -0.040 0.000 1.081 119 H CA 1.221 57.236 56.048 -0.055 0.000 1.345 119 H CB 0.011 29.748 29.762 -0.041 0.000 1.393 119 H HN 0.429 nan 8.280 nan 0.000 0.520 120 E N 0.160 120.408 120.200 0.080 0.000 2.038 120 E HA -0.122 4.231 4.350 0.006 0.000 0.195 120 E C 2.407 179.027 176.600 0.034 0.000 1.000 120 E CA 1.240 57.667 56.400 0.046 0.000 0.803 120 E CB 0.113 29.831 29.700 0.030 0.000 0.750 120 E HN 0.092 nan 8.360 nan 0.000 0.448 121 V N 0.429 120.355 119.914 0.020 0.000 2.343 121 V HA -0.207 3.917 4.120 0.006 0.000 0.247 121 V C 2.287 178.398 176.094 0.028 0.000 1.051 121 V CA 2.003 64.326 62.300 0.039 0.000 1.036 121 V CB -0.846 31.018 31.823 0.067 0.000 0.654 121 V HN 0.443 nan 8.190 nan 0.000 0.451 122 G N -0.555 108.248 108.800 0.005 0.000 2.422 122 G HA2 -0.202 3.761 3.960 0.006 0.000 0.218 122 G HA3 -0.202 3.761 3.960 0.006 0.000 0.218 122 G C 1.771 176.677 174.900 0.011 0.000 1.140 122 G CA 0.541 45.639 45.100 -0.004 0.000 0.775 122 G HN 0.462 nan 8.290 nan 0.000 0.545 123 R N -0.568 119.949 120.500 0.027 0.000 2.189 123 R HA 0.105 4.448 4.340 0.006 0.000 0.203 123 R C 2.555 178.863 176.300 0.014 0.000 1.012 123 R CA 1.445 57.556 56.100 0.018 0.000 1.015 123 R CB 0.108 30.419 30.300 0.019 0.000 0.938 123 R HN 0.470 nan 8.270 nan 0.000 0.472 124 T N -2.206 112.360 114.554 0.020 0.000 2.955 124 T HA 0.072 4.425 4.350 0.006 0.000 0.251 124 T C 0.494 175.208 174.700 0.024 0.000 1.002 124 T CA -0.236 61.875 62.100 0.019 0.000 0.970 124 T CB 0.426 69.305 68.868 0.018 0.000 1.091 124 T HN 0.293 nan 8.240 nan 0.000 0.495 125 E N 1.276 121.495 120.200 0.033 0.000 4.090 125 E HA 0.249 4.603 4.350 0.006 0.000 0.235 125 E C -2.324 174.309 176.600 0.055 0.000 1.187 125 E CA -1.691 54.734 56.400 0.041 0.000 1.308 125 E CB 1.112 30.839 29.700 0.044 0.000 1.222 125 E HN 0.190 nan 8.360 nan 0.000 0.414 126 P HA -0.255 nan 4.420 nan 0.000 0.222 126 P C 1.142 178.502 177.300 0.101 0.000 1.142 126 P CA 1.239 64.371 63.100 0.054 0.000 0.788 126 P CB 0.199 31.915 31.700 0.025 0.000 0.767 127 E N 0.539 120.794 120.200 0.090 0.000 2.472 127 E HA -0.113 4.240 4.350 0.006 0.000 0.200 127 E C 1.612 178.285 176.600 0.121 0.000 1.046 127 E CA 0.727 57.189 56.400 0.103 0.000 0.871 127 E CB -0.887 28.853 29.700 0.067 0.000 0.806 127 E HN 0.373 nan 8.360 nan 0.000 0.533 128 L N 0.016 121.316 121.223 0.128 0.000 2.616 128 L HA 0.126 4.469 4.340 0.006 0.000 0.229 128 L C 2.063 179.062 176.870 0.216 0.000 1.110 128 L CA -0.266 54.658 54.840 0.141 0.000 0.884 128 L CB -0.060 42.069 42.059 0.118 0.000 1.115 128 L HN 0.040 nan 8.230 nan 0.000 0.481 129 L N 0.136 121.505 121.223 0.243 0.000 2.127 129 L HA -0.185 4.158 4.340 0.006 0.000 0.211 129 L C 2.421 179.569 176.870 0.464 0.000 1.089 129 L CA 1.491 56.506 54.840 0.292 0.000 0.757 129 L CB -0.388 41.733 42.059 0.102 0.000 0.899 129 L HN 0.095 nan 8.230 nan 0.000 0.434 130 V N -0.530 119.680 119.914 0.494 0.000 2.469 130 V HA -0.293 3.830 4.120 0.006 0.000 0.251 130 V C 2.521 178.831 176.094 0.360 0.000 1.064 130 V CA 1.795 64.368 62.300 0.456 0.000 1.066 130 V CB -0.496 31.459 31.823 0.219 0.000 0.667 130 V HN 0.557 nan 8.190 nan 0.000 0.461 131 A N -1.373 121.585 122.820 0.230 0.000 1.930 131 A HA -0.215 4.108 4.320 0.006 0.000 0.217 131 A C 2.100 179.759 177.584 0.125 0.000 1.175 131 A CA 1.763 53.877 52.037 0.127 0.000 0.627 131 A CB -0.796 18.190 19.000 -0.022 0.000 0.815 131 A HN 0.753 nan 8.150 nan 0.000 0.443 132 H N -0.713 118.495 119.070 0.230 0.000 2.403 132 H HA 0.088 4.647 4.556 0.006 0.000 0.298 132 H C 2.579 178.015 175.328 0.180 0.000 1.059 132 H CA 1.228 57.371 56.048 0.159 0.000 1.363 132 H CB -0.325 29.498 29.762 0.101 0.000 1.410 132 H HN 0.521 nan 8.280 nan 0.000 0.528 133 A N 0.947 124.045 122.820 0.462 0.000 1.877 133 A HA -0.230 4.093 4.320 0.006 0.000 0.216 133 A C 2.313 180.227 177.584 0.550 0.000 1.186 133 A CA 1.611 54.002 52.037 0.589 0.000 0.620 133 A CB -1.098 18.473 19.000 0.951 0.000 0.822 133 A HN 0.510 nan 8.150 nan 0.000 0.443 134 Y N 1.188 121.735 120.300 0.411 0.000 2.114 134 Y HA -0.207 4.346 4.550 0.006 0.000 0.284 134 Y C 2.570 178.587 175.900 0.195 0.000 1.143 134 Y CA 2.512 60.815 58.100 0.337 0.000 1.135 134 Y CB -0.880 37.767 38.460 0.312 0.000 0.980 134 Y HN 0.278 nan 8.280 nan 0.000 0.499 135 T N 1.602 116.222 114.554 0.111 0.000 2.622 135 T HA -0.191 4.162 4.350 0.006 0.000 0.266 135 T C 1.963 176.550 174.700 -0.187 0.000 1.047 135 T CA 1.696 63.711 62.100 -0.142 0.000 1.159 135 T CB -0.235 68.547 68.868 -0.142 0.000 0.863 135 T HN 0.252 nan 8.240 nan 0.000 0.422 136 R N -0.139 120.292 120.500 -0.116 0.000 2.070 136 R HA -0.032 4.311 4.340 0.006 0.000 0.227 136 R C 2.398 178.693 176.300 -0.009 0.000 1.147 136 R CA 1.551 57.558 56.100 -0.155 0.000 0.924 136 R CB -1.050 28.995 30.300 -0.426 0.000 0.827 136 R HN 0.441 nan 8.270 nan 0.000 0.431 137 Y N 1.426 121.809 120.300 0.137 0.000 2.053 137 Y HA -0.197 4.356 4.550 0.005 0.000 0.277 137 Y C 2.492 178.312 175.900 -0.133 0.000 1.159 137 Y CA 1.316 59.463 58.100 0.078 0.000 1.125 137 Y CB -0.876 37.602 38.460 0.030 0.000 0.969 137 Y HN 0.028 nan 8.280 nan 0.000 0.492 138 L N -1.145 120.044 121.223 -0.058 0.000 2.201 138 L HA -0.123 4.220 4.340 0.006 0.000 0.212 138 L C 2.550 179.355 176.870 -0.108 0.000 1.105 138 L CA 1.151 55.890 54.840 -0.168 0.000 0.775 138 L CB -1.199 40.699 42.059 -0.267 0.000 0.913 138 L HN 0.364 nan 8.230 nan 0.000 0.440 139 G N -0.108 108.644 108.800 -0.080 0.000 2.404 139 G HA2 -0.220 3.743 3.960 0.006 0.000 0.215 139 G HA3 -0.220 3.743 3.960 0.006 0.000 0.215 139 G C 1.127 176.079 174.900 0.085 0.000 1.174 139 G CA 0.622 45.730 45.100 0.014 0.000 0.780 139 G HN 0.281 nan 8.290 nan 0.000 0.537 140 D N 0.071 120.552 120.400 0.135 0.000 2.178 140 D HA -0.055 4.588 4.640 0.006 0.000 0.202 140 D C 2.369 178.766 176.300 0.161 0.000 0.974 140 D CA 0.355 54.489 54.000 0.223 0.000 0.841 140 D CB -0.193 40.830 40.800 0.372 0.000 0.953 140 D HN 0.235 nan 8.370 nan 0.000 0.478 141 L N 0.789 121.994 121.223 -0.030 0.000 2.027 141 L HA -0.106 4.238 4.340 0.006 0.000 0.206 141 L C 2.168 178.993 176.870 -0.075 0.000 1.074 141 L CA 1.554 56.234 54.840 -0.265 0.000 0.745 141 L CB -0.641 41.046 42.059 -0.620 0.000 0.898 141 L HN -0.160 nan 8.230 nan 0.000 0.433 142 S N -0.235 115.445 115.700 -0.033 0.000 2.351 142 S HA -0.117 4.356 4.470 0.006 0.000 0.220 142 S C 1.720 176.358 174.600 0.064 0.000 1.035 142 S CA 1.368 59.578 58.200 0.016 0.000 1.031 142 S CB -1.015 62.206 63.200 0.034 0.000 0.928 142 S HN 0.664 nan 8.310 nan 0.000 0.433 143 G N 0.304 109.167 108.800 0.104 0.000 2.880 143 G HA2 0.248 4.212 3.960 0.006 0.000 0.209 143 G HA3 0.248 4.212 3.960 0.006 0.000 0.209 143 G C 1.289 176.286 174.900 0.162 0.000 1.157 143 G CA 0.569 45.742 45.100 0.122 0.000 0.779 143 G HN 0.539 nan 8.290 nan 0.000 0.539 144 G N 0.767 109.689 108.800 0.204 0.000 2.505 144 G HA2 -0.277 3.686 3.960 0.006 0.000 0.220 144 G HA3 -0.277 3.686 3.960 0.006 0.000 0.220 144 G C 1.774 176.846 174.900 0.285 0.000 1.145 144 G CA 0.995 46.294 45.100 0.332 0.000 0.761 144 G HN 0.378 nan 8.290 nan 0.000 0.571 145 Q N -0.018 119.877 119.800 0.159 0.000 2.119 145 Q HA -0.008 4.335 4.340 0.006 0.000 0.201 145 Q C 3.030 179.065 176.000 0.057 0.000 0.972 145 Q CA 0.937 56.799 55.803 0.097 0.000 0.847 145 Q CB -0.682 28.096 28.738 0.066 0.000 0.903 145 Q HN 0.435 nan 8.270 nan 0.000 0.433 146 V N 1.368 121.320 119.914 0.062 0.000 2.261 146 V HA -0.242 3.882 4.120 0.006 0.000 0.246 146 V C 2.450 178.560 176.094 0.027 0.000 1.047 146 V CA 1.476 63.801 62.300 0.042 0.000 1.015 146 V CB -0.679 31.174 31.823 0.050 0.000 0.642 146 V HN 0.263 nan 8.190 nan 0.000 0.446 147 L N -0.172 121.069 121.223 0.031 0.000 2.191 147 L HA -0.200 4.143 4.340 0.006 0.000 0.212 147 L C 2.559 179.328 176.870 -0.169 0.000 1.103 147 L CA 1.628 56.461 54.840 -0.012 0.000 0.769 147 L CB -0.633 41.416 42.059 -0.017 0.000 0.908 147 L HN 0.356 nan 8.230 nan 0.000 0.438 148 K N 0.968 121.200 120.400 -0.281 0.000 2.002 148 K HA -0.255 4.069 4.320 0.006 0.000 0.209 148 K C 2.270 178.745 176.600 -0.207 0.000 1.048 148 K CA 1.646 57.670 56.287 -0.437 0.000 0.930 148 K CB -0.019 32.384 32.500 -0.162 0.000 0.714 148 K HN 0.108 nan 8.250 nan 0.000 0.438 149 K N 0.774 121.118 120.400 -0.093 0.000 2.057 149 K HA -0.128 4.196 4.320 0.006 0.000 0.207 149 K C 2.103 178.672 176.600 -0.053 0.000 1.049 149 K CA 1.498 57.750 56.287 -0.058 0.000 0.931 149 K CB -0.121 32.364 32.500 -0.026 0.000 0.714 149 K HN 0.184 nan 8.250 nan 0.000 0.440 150 I N 1.061 121.620 120.570 -0.018 0.000 2.208 150 I HA -0.277 3.896 4.170 0.006 0.000 0.245 150 I C 2.521 178.608 176.117 -0.050 0.000 1.097 150 I CA 1.251 62.558 61.300 0.012 0.000 1.363 150 I CB -0.413 37.669 38.000 0.136 0.000 1.051 150 I HN 0.270 nan 8.210 nan 0.000 0.413 151 A N 0.253 123.034 122.820 -0.065 0.000 1.902 151 A HA -0.249 4.075 4.320 0.006 0.000 0.217 151 A C 2.261 179.711 177.584 -0.222 0.000 1.181 151 A CA 1.506 53.411 52.037 -0.219 0.000 0.623 151 A CB -0.623 18.209 19.000 -0.280 0.000 0.818 151 A HN 0.468 nan 8.150 nan 0.000 0.443 152 Q N -0.640 119.066 119.800 -0.156 0.000 2.061 152 Q HA -0.232 4.111 4.340 0.006 0.000 0.204 152 Q C 2.224 178.168 176.000 -0.094 0.000 0.984 152 Q CA 1.920 57.656 55.803 -0.111 0.000 0.846 152 Q CB -0.232 28.456 28.738 -0.083 0.000 0.902 152 Q HN 0.736 nan 8.270 nan 0.000 0.421 153 K N 0.234 120.582 120.400 -0.087 0.000 2.097 153 K HA -0.102 4.222 4.320 0.006 0.000 0.205 153 K C 1.964 178.511 176.600 -0.088 0.000 1.050 153 K CA 1.090 57.333 56.287 -0.073 0.000 0.938 153 K CB -0.054 32.411 32.500 -0.059 0.000 0.718 153 K HN 0.165 nan 8.250 nan 0.000 0.442 154 A N 0.734 123.479 122.820 -0.126 0.000 1.930 154 A HA 0.028 4.351 4.320 0.006 0.000 0.215 154 A C 1.926 179.426 177.584 -0.141 0.000 1.176 154 A CA 0.767 52.713 52.037 -0.152 0.000 0.632 154 A CB -0.258 18.604 19.000 -0.230 0.000 0.819 154 A HN 0.284 nan 8.150 nan 0.000 0.445 155 L N -0.746 120.387 121.223 -0.150 0.000 2.446 155 L HA 0.026 4.370 4.340 0.006 0.000 0.219 155 L C -0.301 176.563 176.870 -0.010 0.000 1.116 155 L CA 0.130 54.924 54.840 -0.077 0.000 0.844 155 L CB -0.489 41.524 42.059 -0.077 0.000 0.970 155 L HN 0.300 nan 8.230 nan 0.000 0.457 156 D N 1.943 122.322 120.400 -0.034 0.000 2.803 156 D HA -0.172 4.471 4.640 0.006 0.000 0.233 156 D C 0.007 176.307 176.300 0.001 0.000 1.182 156 D CA 0.651 54.638 54.000 -0.021 0.000 0.726 156 D CB -0.932 39.856 40.800 -0.020 0.000 0.987 156 D HN 0.267 nan 8.370 nan 0.000 0.412 157 L N 0.717 121.938 121.223 -0.002 0.000 2.467 157 L HA 0.243 4.587 4.340 0.006 0.000 0.270 157 L C -0.658 176.205 176.870 -0.010 0.000 1.205 157 L CA -1.202 53.640 54.840 0.004 0.000 0.828 157 L CB -0.281 41.747 42.059 -0.052 0.000 1.101 157 L HN 0.040 nan 8.230 nan 0.000 0.479 158 P HA 0.070 nan 4.420 nan 0.000 0.274 158 P C -0.563 176.717 177.300 -0.033 0.000 1.256 158 P CA -0.542 62.560 63.100 0.004 0.000 0.795 158 P CB 0.703 32.426 31.700 0.038 0.000 1.038 159 S N -1.489 114.191 115.700 -0.034 0.000 3.812 159 S HA 0.162 4.635 4.470 0.006 0.000 0.195 159 S C 0.709 175.275 174.600 -0.057 0.000 1.460 159 S CA -0.299 57.870 58.200 -0.053 0.000 1.052 159 S CB -1.331 61.846 63.200 -0.039 0.000 1.385 159 S HN 0.441 nan 8.310 nan 0.000 0.490 160 S N -0.003 115.648 115.700 -0.082 0.000 2.568 160 S HA 0.497 4.970 4.470 0.006 0.000 0.232 160 S C 1.365 175.883 174.600 -0.138 0.000 0.975 160 S CA -0.117 58.038 58.200 -0.075 0.000 0.949 160 S CB -0.289 62.909 63.200 -0.003 0.000 0.829 160 S HN 1.502 nan 8.310 nan 0.000 0.479 161 G N 1.131 109.827 108.800 -0.173 0.000 2.225 161 G HA2 -0.242 3.722 3.960 0.006 0.000 0.267 161 G HA3 -0.242 3.722 3.960 0.006 0.000 0.267 161 G C -0.284 174.468 174.900 -0.247 0.000 1.024 161 G CA 0.597 45.592 45.100 -0.175 0.000 0.784 161 G HN 0.669 nan 8.290 nan 0.000 0.507 162 E N -2.632 117.291 120.200 -0.461 0.000 2.449 162 E HA 0.638 4.992 4.350 0.006 0.000 0.278 162 E C 0.879 176.886 176.600 -0.987 0.000 0.992 162 E CA -0.722 55.334 56.400 -0.573 0.000 0.807 162 E CB 1.397 30.791 29.700 -0.510 0.000 1.350 162 E HN 1.218 nan 8.360 nan 0.000 0.462 163 G N 0.008 108.442 108.800 -0.609 0.000 2.238 163 G HA2 -0.225 3.738 3.960 0.006 0.000 0.217 163 G HA3 -0.225 3.738 3.960 0.006 0.000 0.217 163 G C 0.377 175.507 174.900 0.384 0.000 0.996 163 G CA 0.100 45.017 45.100 -0.305 0.000 0.632 163 G HN 0.332 nan 8.290 nan 0.000 0.503 164 L N 0.331 121.692 121.223 0.231 0.000 3.358 164 L HA 0.534 4.878 4.340 0.006 0.000 0.301 164 L C 2.306 179.378 176.870 0.337 0.000 1.276 164 L CA 0.433 55.558 54.840 0.474 0.000 1.028 164 L CB 0.456 42.747 42.059 0.387 0.000 1.421 164 L HN 0.238 nan 8.230 nan 0.000 0.604 165 A N 0.677 123.587 122.820 0.150 0.000 1.986 165 A HA -0.274 4.050 4.320 0.006 0.000 0.220 165 A C 1.983 179.529 177.584 -0.063 0.000 1.171 165 A CA 1.658 53.706 52.037 0.018 0.000 0.640 165 A CB -0.569 18.407 19.000 -0.039 0.000 0.811 165 A HN 0.502 nan 8.150 nan 0.000 0.451 166 F N -0.102 119.742 119.950 -0.176 0.000 2.192 166 F HA -0.204 4.326 4.527 0.005 0.000 0.301 166 F C 1.426 176.893 175.800 -0.554 0.000 1.079 166 F CA 1.520 59.252 58.000 -0.446 0.000 1.303 166 F CB -0.389 38.292 39.000 -0.531 0.000 1.024 166 F HN 0.209 nan 8.300 nan 0.000 0.494 167 F N 0.043 119.886 119.950 -0.177 0.000 2.802 167 F HA 0.103 4.634 4.527 0.006 0.000 0.300 167 F C 0.694 176.381 175.800 -0.189 0.000 1.168 167 F CA 0.522 58.413 58.000 -0.181 0.000 1.433 167 F CB -0.627 38.425 39.000 0.086 0.000 1.115 167 F HN -0.278 nan 8.300 nan 0.000 0.582 168 T N 0.121 114.568 114.554 -0.179 0.000 2.840 168 T HA 0.344 4.697 4.350 0.006 0.000 0.287 168 T C -0.837 173.682 174.700 -0.301 0.000 0.991 168 T CA -0.338 61.691 62.100 -0.117 0.000 0.964 168 T CB 0.672 69.506 68.868 -0.056 0.000 0.954 168 T HN -0.243 nan 8.240 nan 0.000 0.438 169 F N 5.588 125.407 119.950 -0.218 0.000 2.351 169 F HA 0.290 4.821 4.527 0.006 0.000 0.362 169 F C -0.978 174.703 175.800 -0.198 0.000 1.131 169 F CA -2.263 55.580 58.000 -0.262 0.000 1.187 169 F CB 1.204 40.017 39.000 -0.313 0.000 1.434 169 F HN 0.412 nan 8.300 nan 0.000 0.553 170 P HA -0.162 nan 4.420 nan 0.000 0.220 170 P C 0.176 177.456 177.300 -0.032 0.000 1.148 170 P CA 1.391 64.464 63.100 -0.046 0.000 0.803 170 P CB 0.218 31.880 31.700 -0.064 0.000 0.782 171 N N -0.458 118.220 118.700 -0.037 0.000 2.362 171 N HA 0.184 4.927 4.740 0.006 0.000 0.204 171 N C 0.151 175.614 175.510 -0.077 0.000 1.166 171 N CA -0.067 52.963 53.050 -0.033 0.000 0.831 171 N CB -0.070 38.414 38.487 -0.005 0.000 1.008 171 N HN 0.214 nan 8.380 nan 0.000 0.472 172 I N 0.544 121.054 120.570 -0.101 0.000 2.466 172 I HA 0.255 4.429 4.170 0.006 0.000 0.279 172 I C 0.716 176.790 176.117 -0.073 0.000 1.033 172 I CA -0.445 60.762 61.300 -0.155 0.000 1.123 172 I CB 1.600 39.390 38.000 -0.350 0.000 1.237 172 I HN 0.017 nan 8.210 nan 0.000 0.460 173 A N 3.960 126.759 122.820 -0.034 0.000 1.898 173 A HA -0.046 4.278 4.320 0.006 0.000 0.216 173 A C 1.211 178.788 177.584 -0.012 0.000 1.181 173 A CA 1.199 53.228 52.037 -0.014 0.000 0.620 173 A CB 0.051 19.051 19.000 0.000 0.000 0.819 173 A HN 0.541 nan 8.150 nan 0.000 0.442 174 S N -1.991 113.706 115.700 -0.005 0.000 2.659 174 S HA 0.566 5.040 4.470 0.006 0.000 0.312 174 S C 0.730 175.333 174.600 0.005 0.000 1.114 174 S CA -0.033 58.168 58.200 0.001 0.000 1.063 174 S CB 1.361 64.568 63.200 0.012 0.000 0.996 174 S HN 0.760 nan 8.310 nan 0.000 0.478 175 A N 4.272 127.080 122.820 -0.021 0.000 1.908 175 A HA -0.024 4.299 4.320 0.006 0.000 0.218 175 A C 2.087 179.681 177.584 0.017 0.000 1.181 175 A CA 2.452 54.468 52.037 -0.034 0.000 0.627 175 A CB -1.438 17.525 19.000 -0.062 0.000 0.818 175 A HN 0.784 nan 8.150 nan 0.000 0.445 176 T N 0.121 114.681 114.554 0.010 0.000 2.652 176 T HA -0.154 4.200 4.350 0.006 0.000 0.267 176 T C 1.918 176.625 174.700 0.011 0.000 1.039 176 T CA 1.821 63.927 62.100 0.010 0.000 1.153 176 T CB -0.233 68.639 68.868 0.006 0.000 0.863 176 T HN 0.570 nan 8.240 nan 0.000 0.428 177 K N 0.088 120.499 120.400 0.019 0.000 2.147 177 K HA -0.023 4.300 4.320 0.006 0.000 0.205 177 K C 2.012 178.610 176.600 -0.004 0.000 1.049 177 K CA 1.037 57.329 56.287 0.008 0.000 0.936 177 K CB -0.299 32.211 32.500 0.018 0.000 0.722 177 K HN 0.280 nan 8.250 nan 0.000 0.446 178 F N 2.475 122.356 119.950 -0.115 0.000 2.113 178 F HA -0.128 4.403 4.527 0.006 0.000 0.297 178 F C 1.841 177.549 175.800 -0.153 0.000 1.103 178 F CA 1.471 59.364 58.000 -0.178 0.000 1.248 178 F CB 0.073 38.927 39.000 -0.243 0.000 0.999 178 F HN -0.188 nan 8.300 nan 0.000 0.475 179 K N -0.152 120.208 120.400 -0.066 0.000 2.209 179 K HA -0.198 4.125 4.320 0.006 0.000 0.204 179 K C 2.042 178.590 176.600 -0.087 0.000 1.048 179 K CA 1.593 57.830 56.287 -0.083 0.000 0.940 179 K CB -0.251 32.251 32.500 0.004 0.000 0.729 179 K HN 0.478 nan 8.250 nan 0.000 0.451 180 Q N 0.430 120.176 119.800 -0.090 0.000 2.079 180 Q HA -0.139 4.204 4.340 0.006 0.000 0.200 180 Q C 2.154 178.087 176.000 -0.112 0.000 0.974 180 Q CA 0.957 56.719 55.803 -0.068 0.000 0.840 180 Q CB -0.095 28.615 28.738 -0.046 0.000 0.898 180 Q HN 0.179 nan 8.270 nan 0.000 0.430 181 L N -0.454 120.645 121.223 -0.208 0.000 2.056 181 L HA -0.167 4.177 4.340 0.006 0.000 0.207 181 L C 2.078 178.789 176.870 -0.265 0.000 1.078 181 L CA 1.695 56.392 54.840 -0.238 0.000 0.749 181 L CB -0.637 41.225 42.059 -0.328 0.000 0.901 181 L HN 0.144 nan 8.230 nan 0.000 0.433 182 Y N 0.446 120.400 120.300 -0.575 0.000 2.145 182 Y HA -0.219 4.334 4.550 0.005 0.000 0.286 182 Y C 2.719 178.533 175.900 -0.143 0.000 1.145 182 Y CA 1.897 59.739 58.100 -0.429 0.000 1.148 182 Y CB -0.106 38.042 38.460 -0.520 0.000 0.981 182 Y HN 0.138 nan 8.280 nan 0.000 0.507 183 R N -0.994 119.528 120.500 0.037 0.000 2.105 183 R HA -0.186 4.157 4.340 0.006 0.000 0.239 183 R C 2.651 178.921 176.300 -0.051 0.000 1.135 183 R CA 1.400 57.518 56.100 0.030 0.000 0.967 183 R CB -0.696 29.636 30.300 0.053 0.000 0.861 183 R HN 0.288 nan 8.270 nan 0.000 0.442 184 S N 0.504 116.164 115.700 -0.068 0.000 2.356 184 S HA -0.123 4.351 4.470 0.006 0.000 0.223 184 S C 1.980 176.528 174.600 -0.085 0.000 1.032 184 S CA 1.010 59.171 58.200 -0.065 0.000 1.005 184 S CB 0.015 63.181 63.200 -0.056 0.000 0.867 184 S HN 0.181 nan 8.310 nan 0.000 0.449 185 R N 0.618 121.046 120.500 -0.119 0.000 2.120 185 R HA 0.094 4.437 4.340 0.006 0.000 0.234 185 R C 2.352 178.538 176.300 -0.190 0.000 1.123 185 R CA 1.182 57.199 56.100 -0.138 0.000 0.975 185 R CB -0.943 29.282 30.300 -0.125 0.000 0.866 185 R HN 0.535 nan 8.270 nan 0.000 0.446 186 M N 0.755 120.217 119.600 -0.229 0.000 2.159 186 M HA -0.130 4.353 4.480 0.006 0.000 0.263 186 M C 1.116 177.347 176.300 -0.115 0.000 1.063 186 M CA 1.384 56.569 55.300 -0.191 0.000 1.110 186 M CB -0.275 32.238 32.600 -0.146 0.000 1.374 186 M HN 0.042 nan 8.290 nan 0.000 0.411 187 N N 0.001 118.647 118.700 -0.089 0.000 2.494 187 N HA -0.051 4.693 4.740 0.006 0.000 0.182 187 N C 1.614 177.089 175.510 -0.057 0.000 1.076 187 N CA 1.298 54.310 53.050 -0.063 0.000 0.908 187 N CB -0.238 38.220 38.487 -0.048 0.000 0.967 187 N HN 0.382 nan 8.380 nan 0.000 0.449 188 S N -0.477 115.183 115.700 -0.067 0.000 2.528 188 S HA 0.109 4.582 4.470 0.006 0.000 0.219 188 S C 0.714 175.281 174.600 -0.055 0.000 0.985 188 S CA -0.352 57.815 58.200 -0.055 0.000 0.914 188 S CB -0.057 63.108 63.200 -0.057 0.000 0.776 188 S HN -0.017 nan 8.310 nan 0.000 0.526 189 L N 3.339 124.522 121.223 -0.067 0.000 2.540 189 L HA 0.257 4.601 4.340 0.006 0.000 0.276 189 L C 0.180 177.029 176.870 -0.035 0.000 1.212 189 L CA 0.674 55.480 54.840 -0.056 0.000 0.893 189 L CB 0.073 42.093 42.059 -0.064 0.000 1.138 189 L HN 0.268 nan 8.230 nan 0.000 0.491 190 E N 6.550 126.736 120.200 -0.024 0.000 2.156 190 E HA 0.576 4.929 4.350 0.006 0.000 0.279 190 E C -0.494 176.102 176.600 -0.007 0.000 0.965 190 E CA -0.223 56.168 56.400 -0.015 0.000 0.789 190 E CB 1.625 31.318 29.700 -0.012 0.000 1.098 190 E HN 0.602 nan 8.360 nan 0.000 0.397 191 M N -0.868 118.729 119.600 -0.006 0.000 2.562 191 M HA 0.352 4.835 4.480 0.006 0.000 0.281 191 M C -0.267 176.032 176.300 -0.001 0.000 1.195 191 M CA -1.045 54.255 55.300 0.000 0.000 0.888 191 M CB 1.663 34.265 32.600 0.003 0.000 1.731 191 M HN 0.232 nan 8.290 nan 0.000 0.493 192 T N -1.795 112.760 114.554 0.002 0.000 2.860 192 T HA 0.378 4.731 4.350 0.006 0.000 0.299 192 T C -2.170 172.530 174.700 -0.001 0.000 1.045 192 T CA -0.952 61.149 62.100 0.001 0.000 1.071 192 T CB 0.322 69.192 68.868 0.003 0.000 0.985 192 T HN 0.576 nan 8.240 nan 0.000 0.537 193 P HA -0.044 nan 4.420 nan 0.000 0.218 193 P C 1.597 178.896 177.300 -0.001 0.000 1.148 193 P CA 1.386 64.484 63.100 -0.003 0.000 0.822 193 P CB -0.246 31.452 31.700 -0.004 0.000 0.784 194 A N -0.601 122.219 122.820 0.001 0.000 1.845 194 A HA -0.159 4.164 4.320 0.006 0.000 0.215 194 A C 2.359 179.946 177.584 0.006 0.000 1.195 194 A CA 1.834 53.873 52.037 0.003 0.000 0.616 194 A CB -1.655 17.348 19.000 0.005 0.000 0.832 194 A HN 0.008 nan 8.150 nan 0.000 0.443 195 V N 0.309 120.228 119.914 0.008 0.000 2.332 195 V HA -0.297 3.826 4.120 0.006 0.000 0.248 195 V C 2.709 178.809 176.094 0.010 0.000 1.055 195 V CA 2.480 64.788 62.300 0.013 0.000 1.038 195 V CB -0.841 30.991 31.823 0.016 0.000 0.651 195 V HN 0.709 nan 8.190 nan 0.000 0.450 196 R N -0.100 120.402 120.500 0.002 0.000 2.105 196 R HA -0.260 4.083 4.340 0.006 0.000 0.239 196 R C 2.323 178.619 176.300 -0.006 0.000 1.135 196 R CA 2.055 58.152 56.100 -0.005 0.000 0.967 196 R CB -0.257 30.037 30.300 -0.011 0.000 0.861 196 R HN 0.537 nan 8.270 nan 0.000 0.442 197 Q N 0.609 120.407 119.800 -0.003 0.000 2.079 197 Q HA -0.103 4.240 4.340 0.006 0.000 0.200 197 Q C 1.863 177.864 176.000 0.001 0.000 0.974 197 Q CA 1.728 57.529 55.803 -0.003 0.000 0.840 197 Q CB 0.000 28.738 28.738 -0.001 0.000 0.898 197 Q HN 0.321 nan 8.270 nan 0.000 0.430 198 R N -0.786 119.718 120.500 0.006 0.000 2.115 198 R HA -0.040 4.303 4.340 0.006 0.000 0.230 198 R C 2.227 178.535 176.300 0.013 0.000 1.111 198 R CA 1.213 57.320 56.100 0.012 0.000 0.976 198 R CB -0.249 30.062 30.300 0.019 0.000 0.870 198 R HN 0.175 nan 8.270 nan 0.000 0.445 199 V N 1.547 121.468 119.914 0.011 0.000 2.343 199 V HA -0.247 3.877 4.120 0.006 0.000 0.247 199 V C 2.320 178.409 176.094 -0.008 0.000 1.051 199 V CA 1.458 63.763 62.300 0.009 0.000 1.036 199 V CB -0.357 31.469 31.823 0.005 0.000 0.654 199 V HN 0.242 nan 8.190 nan 0.000 0.451 200 I N -0.021 120.541 120.570 -0.014 0.000 2.226 200 I HA -0.195 3.978 4.170 0.006 0.000 0.245 200 I C 2.549 178.667 176.117 0.002 0.000 1.100 200 I CA 1.643 62.934 61.300 -0.016 0.000 1.374 200 I CB -1.079 36.910 38.000 -0.018 0.000 1.057 200 I HN 0.373 nan 8.210 nan 0.000 0.413 201 E N 0.938 121.139 120.200 0.003 0.000 2.106 201 E HA -0.231 4.123 4.350 0.006 0.000 0.192 201 E C 2.015 178.618 176.600 0.006 0.000 0.984 201 E CA 0.994 57.399 56.400 0.008 0.000 0.806 201 E CB -0.052 29.652 29.700 0.007 0.000 0.750 201 E HN 0.267 nan 8.360 nan 0.000 0.458 202 E N -0.107 120.089 120.200 -0.006 0.000 2.153 202 E HA -0.096 4.258 4.350 0.006 0.000 0.194 202 E C 1.723 178.259 176.600 -0.107 0.000 0.988 202 E CA 1.218 57.591 56.400 -0.045 0.000 0.811 202 E CB -0.370 29.307 29.700 -0.037 0.000 0.746 202 E HN 0.277 nan 8.360 nan 0.000 0.466 203 A N 0.696 123.501 122.820 -0.026 0.000 1.933 203 A HA -0.203 4.121 4.320 0.006 0.000 0.218 203 A C 2.014 179.721 177.584 0.204 0.000 1.175 203 A CA 1.700 53.785 52.037 0.079 0.000 0.628 203 A CB -0.359 18.733 19.000 0.153 0.000 0.814 203 A HN 0.188 nan 8.150 nan 0.000 0.444 204 K N -0.892 119.588 120.400 0.134 0.000 2.057 204 K HA -0.088 4.236 4.320 0.006 0.000 0.206 204 K C 2.078 178.747 176.600 0.115 0.000 1.050 204 K CA 1.695 58.067 56.287 0.141 0.000 0.935 204 K CB -0.454 32.079 32.500 0.054 0.000 0.715 204 K HN 0.446 nan 8.250 nan 0.000 0.439 205 T N 1.309 115.883 114.554 0.033 0.000 2.759 205 T HA -0.170 4.184 4.350 0.006 0.000 0.269 205 T C 1.991 176.653 174.700 -0.063 0.000 1.042 205 T CA 1.393 63.486 62.100 -0.011 0.000 1.140 205 T CB -0.267 68.597 68.868 -0.007 0.000 0.864 205 T HN 0.338 nan 8.240 nan 0.000 0.455 206 A N 0.864 123.625 122.820 -0.098 0.000 1.883 206 A HA -0.041 4.282 4.320 0.006 0.000 0.217 206 A C 1.990 179.414 177.584 -0.266 0.000 1.186 206 A CA 1.425 53.339 52.037 -0.205 0.000 0.624 206 A CB -1.037 17.796 19.000 -0.279 0.000 0.822 206 A HN 0.467 nan 8.150 nan 0.000 0.444 207 F N -0.048 119.836 119.950 -0.110 0.000 2.134 207 F HA -0.101 4.430 4.527 0.006 0.000 0.299 207 F C 2.138 177.854 175.800 -0.139 0.000 1.097 207 F CA 1.438 59.383 58.000 -0.092 0.000 1.264 207 F CB -0.363 38.626 39.000 -0.019 0.000 1.001 207 F HN 0.088 nan 8.300 nan 0.000 0.479 208 L N -0.617 120.637 121.223 0.053 0.000 2.131 208 L HA -0.227 4.116 4.340 0.006 0.000 0.210 208 L C 2.262 179.038 176.870 -0.156 0.000 1.092 208 L CA 0.923 55.745 54.840 -0.030 0.000 0.759 208 L CB -0.647 41.400 42.059 -0.020 0.000 0.903 208 L HN 0.206 nan 8.230 nan 0.000 0.435 209 L N -0.582 120.469 121.223 -0.287 0.000 2.141 209 L HA -0.165 4.178 4.340 0.006 0.000 0.209 209 L C 2.356 178.936 176.870 -0.484 0.000 1.094 209 L CA 0.926 55.486 54.840 -0.465 0.000 0.763 209 L CB -0.472 41.068 42.059 -0.864 0.000 0.908 209 L HN 0.376 nan 8.230 nan 0.000 0.437 210 N N 0.210 118.620 118.700 -0.484 0.000 2.171 210 N HA -0.085 4.659 4.740 0.006 0.000 0.184 210 N C 1.966 177.002 175.510 -0.789 0.000 1.021 210 N CA 1.238 53.926 53.050 -0.603 0.000 0.854 210 N CB 0.038 38.231 38.487 -0.489 0.000 0.994 210 N HN 0.297 nan 8.380 nan 0.000 0.426 211 I N 1.849 122.217 120.570 -0.336 0.000 2.208 211 I HA -0.319 3.855 4.170 0.006 0.000 0.245 211 I C 2.808 178.867 176.117 -0.097 0.000 1.097 211 I CA 1.201 62.451 61.300 -0.085 0.000 1.363 211 I CB -0.343 37.687 38.000 0.051 0.000 1.051 211 I HN 0.245 nan 8.210 nan 0.000 0.413 212 Q N 1.163 120.877 119.800 -0.143 0.000 2.124 212 Q HA -0.253 4.090 4.340 0.006 0.000 0.202 212 Q C 2.297 178.223 176.000 -0.123 0.000 0.977 212 Q CA 1.617 57.358 55.803 -0.103 0.000 0.850 212 Q CB -0.273 28.398 28.738 -0.112 0.000 0.901 212 Q HN 0.465 nan 8.270 nan 0.000 0.429 213 L N 0.246 121.328 121.223 -0.235 0.000 2.056 213 L HA -0.073 4.271 4.340 0.006 0.000 0.207 213 L C 1.846 178.634 176.870 -0.136 0.000 1.078 213 L CA 1.628 56.338 54.840 -0.217 0.000 0.749 213 L CB -0.629 41.254 42.059 -0.294 0.000 0.901 213 L HN 0.201 nan 8.230 nan 0.000 0.433 214 F N 0.570 120.467 119.950 -0.087 0.000 2.171 214 F HA -0.122 4.409 4.527 0.005 0.000 0.300 214 F C 2.477 178.252 175.800 -0.041 0.000 1.090 214 F CA 1.260 59.194 58.000 -0.110 0.000 1.293 214 F CB -1.114 37.906 39.000 0.032 0.000 1.013 214 F HN 0.250 nan 8.300 nan 0.000 0.486 215 E N -0.101 120.203 120.200 0.173 0.000 2.106 215 E HA -0.221 4.132 4.350 0.006 0.000 0.192 215 E C 2.087 178.730 176.600 0.072 0.000 0.984 215 E CA 1.150 57.622 56.400 0.121 0.000 0.806 215 E CB -0.306 29.442 29.700 0.080 0.000 0.750 215 E HN 0.524 nan 8.360 nan 0.000 0.458 216 E N 1.167 121.382 120.200 0.025 0.000 2.072 216 E HA -0.153 4.201 4.350 0.006 0.000 0.190 216 E C 2.209 178.816 176.600 0.011 0.000 0.982 216 E CA 0.490 56.892 56.400 0.003 0.000 0.803 216 E CB 0.069 29.748 29.700 -0.034 0.000 0.755 216 E HN 0.205 nan 8.360 nan 0.000 0.453 217 L N 0.681 121.884 121.223 -0.033 0.000 2.046 217 L HA -0.210 4.133 4.340 0.006 0.000 0.208 217 L C 2.828 179.743 176.870 0.075 0.000 1.077 217 L CA 1.258 56.057 54.840 -0.068 0.000 0.747 217 L CB -0.507 41.323 42.059 -0.382 0.000 0.896 217 L HN 0.223 nan 8.230 nan 0.000 0.432 218 Q N 0.514 120.402 119.800 0.145 0.000 2.124 218 Q HA -0.254 4.089 4.340 0.006 0.000 0.202 218 Q C 1.969 178.072 176.000 0.171 0.000 0.977 218 Q CA 1.783 57.733 55.803 0.246 0.000 0.850 218 Q CB -0.069 28.820 28.738 0.251 0.000 0.901 218 Q HN 0.326 nan 8.270 nan 0.000 0.429 219 E N -0.283 119.993 120.200 0.128 0.000 2.072 219 E HA -0.094 4.259 4.350 0.006 0.000 0.191 219 E C 1.764 178.466 176.600 0.170 0.000 0.985 219 E CA 1.094 57.565 56.400 0.117 0.000 0.801 219 E CB -0.368 29.370 29.700 0.063 0.000 0.750 219 E HN 0.501 nan 8.360 nan 0.000 0.452 220 L N -0.137 121.175 121.223 0.149 0.000 2.141 220 L HA -0.099 4.244 4.340 0.006 0.000 0.209 220 L C 2.246 179.260 176.870 0.240 0.000 1.094 220 L CA 0.735 55.694 54.840 0.198 0.000 0.763 220 L CB -0.224 41.908 42.059 0.122 0.000 0.908 220 L HN 0.199 nan 8.230 nan 0.000 0.437 221 L N -1.126 120.207 121.223 0.182 0.000 2.418 221 L HA -0.041 4.302 4.340 0.006 0.000 0.218 221 L C 2.135 179.051 176.870 0.077 0.000 1.125 221 L CA 1.247 56.165 54.840 0.129 0.000 0.835 221 L CB -0.247 41.913 42.059 0.168 0.000 0.953 221 L HN 0.393 nan 8.230 nan 0.000 0.454 222 T N -6.346 108.282 114.554 0.123 0.000 2.969 222 T HA 0.188 4.541 4.350 0.006 0.000 0.258 222 T C 0.472 175.261 174.700 0.149 0.000 0.962 222 T CA -0.353 61.796 62.100 0.081 0.000 0.903 222 T CB 0.070 68.990 68.868 0.086 0.000 1.177 222 T HN 0.274 nan 8.240 nan 0.000 0.511 223 H N 0.000 119.095 119.070 0.042 0.000 2.539 223 H HA 0.000 4.559 4.556 0.006 0.000 0.296 223 H CA 0.000 56.068 56.048 0.033 0.000 1.023 223 H CB 0.000 29.779 29.762 0.028 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496