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 2ahm_1_H DATA FIRST_RESID 7 DATA SEQUENCE IASEFSSLPS YAAYATAQEA YEQAVANGDS EVVLKKLKKS LNVAKSEFDR DATA SEQUENCE DAAMQRKLEK MADQAMTQMY KQARSEDKRA KVTSAMQTML FTMLRKLDND DATA SEQUENCE ALNNIINNAR DGCVPLNIIP LTTAAKLMVV VPDYGTYKNT CDGNTFTYAS DATA SEQUENCE ALWEIQQVVD ADSKIVQLSE INMDNSPNLA WPLIVTALRA N 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.172 176.117 0.092 0.000 1.063 7 I CA 0.000 61.330 61.300 0.050 0.000 1.566 7 I CB 0.000 38.011 38.000 0.019 0.000 1.214 8 A N 2.131 125.037 122.820 0.145 0.000 2.666 8 A HA 0.552 4.872 4.320 0.000 0.000 0.301 8 A C 0.231 177.945 177.584 0.217 0.000 1.470 8 A CA 0.461 52.649 52.037 0.251 0.000 1.159 8 A CB -0.403 18.814 19.000 0.362 0.000 1.116 8 A HN 0.454 nan 8.150 nan 0.000 0.548 9 S N 1.423 117.181 115.700 0.096 0.000 2.625 9 S HA 0.327 4.797 4.470 0.000 0.000 0.262 9 S C 0.523 175.067 174.600 -0.093 0.000 1.223 9 S CA -0.055 58.131 58.200 -0.024 0.000 0.993 9 S CB 0.183 63.365 63.200 -0.030 0.000 1.051 9 S HN 0.768 nan 8.310 nan 0.000 0.562 10 E N -0.408 119.697 120.200 -0.158 0.000 2.103 10 E HA -0.204 4.146 4.350 0.000 0.000 0.186 10 E C -0.383 176.003 176.600 -0.356 0.000 1.392 10 E CA 1.117 57.378 56.400 -0.232 0.000 0.691 10 E CB -1.488 28.058 29.700 -0.256 0.000 1.068 10 E HN 0.567 nan 8.360 nan 0.000 0.328 11 F N -2.527 117.312 119.950 -0.185 0.000 3.064 11 F HA -0.049 4.478 4.527 0.000 0.000 0.406 11 F C 1.849 177.476 175.800 -0.289 0.000 1.027 11 F CA 0.356 58.288 58.000 -0.114 0.000 0.960 11 F CB -0.119 38.948 39.000 0.111 0.000 1.418 11 F HN 0.195 nan 8.300 nan 0.000 0.536 12 S N -0.513 114.939 115.700 -0.413 0.000 2.399 12 S HA -0.176 4.294 4.470 0.000 0.000 0.231 12 S C 1.730 176.341 174.600 0.019 0.000 1.022 12 S CA 1.553 59.500 58.200 -0.423 0.000 0.983 12 S CB -0.550 62.480 63.200 -0.284 0.000 0.803 12 S HN 0.212 nan 8.310 nan 0.000 0.480 13 S N 1.434 117.150 115.700 0.026 0.000 2.537 13 S HA 0.197 4.667 4.470 0.000 0.000 0.240 13 S C 0.521 175.193 174.600 0.119 0.000 0.981 13 S CA 0.344 58.584 58.200 0.066 0.000 0.948 13 S CB -0.557 62.663 63.200 0.034 0.000 0.759 13 S HN 0.469 nan 8.310 nan 0.000 0.531 14 L N 1.894 123.232 121.223 0.192 0.000 2.290 14 L HA 0.221 4.561 4.340 0.000 0.000 0.284 14 L C -1.674 175.343 176.870 0.245 0.000 1.078 14 L CA -1.961 53.007 54.840 0.213 0.000 0.815 14 L CB 0.844 43.058 42.059 0.259 0.000 1.162 14 L HN -0.081 nan 8.230 nan 0.000 0.435 15 P HA -0.178 nan 4.420 nan 0.000 0.218 15 P C 1.617 179.024 177.300 0.179 0.000 1.148 15 P CA 0.909 64.099 63.100 0.150 0.000 0.822 15 P CB 0.322 32.080 31.700 0.097 0.000 0.784 16 S N -2.015 113.806 115.700 0.202 0.000 2.474 16 S HA -0.184 4.286 4.470 0.000 0.000 0.235 16 S C 1.870 176.692 174.600 0.370 0.000 0.997 16 S CA 0.446 58.783 58.200 0.228 0.000 0.949 16 S CB -0.993 62.320 63.200 0.188 0.000 0.766 16 S HN 0.093 nan 8.310 nan 0.000 0.517 17 Y N 1.883 122.386 120.300 0.339 0.000 2.242 17 Y HA 0.107 4.657 4.550 0.000 0.000 0.291 17 Y C 2.291 178.262 175.900 0.119 0.000 1.137 17 Y CA 0.911 59.194 58.100 0.305 0.000 1.181 17 Y CB -0.837 37.824 38.460 0.334 0.000 0.989 17 Y HN 0.322 nan 8.280 nan 0.000 0.527 18 A N 0.758 123.656 122.820 0.131 0.000 1.845 18 A HA -0.159 4.161 4.320 0.000 0.000 0.215 18 A C 2.475 180.025 177.584 -0.056 0.000 1.195 18 A CA 2.196 54.241 52.037 0.014 0.000 0.616 18 A CB -1.631 17.423 19.000 0.090 0.000 0.832 18 A HN 0.591 nan 8.150 nan 0.000 0.443 19 A N -1.545 121.284 122.820 0.014 0.000 1.917 19 A HA -0.218 4.102 4.320 0.000 0.000 0.219 19 A C 2.200 179.791 177.584 0.012 0.000 1.182 19 A CA 1.726 53.771 52.037 0.014 0.000 0.633 19 A CB -0.994 18.028 19.000 0.037 0.000 0.819 19 A HN 0.758 nan 8.150 nan 0.000 0.448 20 Y N 0.090 120.268 120.300 -0.204 0.000 2.097 20 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 20 Y C 2.793 178.487 175.900 -0.343 0.000 1.152 20 Y CA 1.149 59.069 58.100 -0.299 0.000 1.136 20 Y CB -0.278 37.887 38.460 -0.491 0.000 0.975 20 Y HN 0.392 nan 8.280 nan 0.000 0.498 21 A N 0.057 122.595 122.820 -0.471 0.000 1.865 21 A HA -0.237 4.083 4.320 0.000 0.000 0.217 21 A C 2.141 179.588 177.584 -0.228 0.000 1.191 21 A CA 2.429 54.167 52.037 -0.498 0.000 0.623 21 A CB -1.437 17.232 19.000 -0.553 0.000 0.826 21 A HN 0.544 nan 8.150 nan 0.000 0.444 22 T N 0.469 114.938 114.554 -0.141 0.000 2.607 22 T HA -0.145 4.205 4.350 0.000 0.000 0.267 22 T C 2.231 176.912 174.700 -0.032 0.000 1.049 22 T CA 2.204 64.265 62.100 -0.064 0.000 1.162 22 T CB -0.690 68.158 68.868 -0.034 0.000 0.863 22 T HN 0.666 nan 8.240 nan 0.000 0.424 23 A N 1.091 123.905 122.820 -0.010 0.000 1.940 23 A HA -0.208 4.112 4.320 0.000 0.000 0.219 23 A C 2.259 179.869 177.584 0.044 0.000 1.176 23 A CA 2.186 54.237 52.037 0.024 0.000 0.631 23 A CB -0.774 18.245 19.000 0.032 0.000 0.814 23 A HN 0.492 nan 8.150 nan 0.000 0.446 24 Q N 0.204 120.008 119.800 0.007 0.000 2.119 24 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 24 Q C 1.800 177.821 176.000 0.035 0.000 0.972 24 Q CA 2.200 58.007 55.803 0.006 0.000 0.847 24 Q CB -0.321 28.321 28.738 -0.160 0.000 0.903 24 Q HN 0.764 nan 8.270 nan 0.000 0.433 25 E N -0.154 120.037 120.200 -0.015 0.000 2.046 25 E HA -0.111 4.239 4.350 0.000 0.000 0.190 25 E C 2.014 178.627 176.600 0.021 0.000 0.982 25 E CA 0.800 57.195 56.400 -0.009 0.000 0.800 25 E CB -0.315 29.364 29.700 -0.034 0.000 0.756 25 E HN 0.470 nan 8.360 nan 0.000 0.449 26 A N 1.371 124.211 122.820 0.034 0.000 1.917 26 A HA -0.259 4.061 4.320 0.000 0.000 0.219 26 A C 2.098 179.731 177.584 0.082 0.000 1.182 26 A CA 1.728 53.792 52.037 0.045 0.000 0.633 26 A CB -0.896 18.133 19.000 0.048 0.000 0.819 26 A HN 0.376 nan 8.150 nan 0.000 0.448 27 Y N 0.713 121.002 120.300 -0.018 0.000 2.114 27 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 27 Y C 2.295 178.186 175.900 -0.015 0.000 1.143 27 Y CA 2.184 60.276 58.100 -0.013 0.000 1.135 27 Y CB -0.548 37.908 38.460 -0.008 0.000 0.980 27 Y HN 0.506 nan 8.280 nan 0.000 0.499 28 E N -0.645 119.520 120.200 -0.058 0.000 2.077 28 E HA -0.307 4.043 4.350 0.000 0.000 0.193 28 E C 2.159 178.676 176.600 -0.139 0.000 0.989 28 E CA 1.326 57.638 56.400 -0.147 0.000 0.800 28 E CB -0.185 29.489 29.700 -0.044 0.000 0.746 28 E HN 0.402 nan 8.360 nan 0.000 0.452 29 Q N 0.720 120.473 119.800 -0.079 0.000 2.084 29 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 29 Q C 1.921 177.873 176.000 -0.080 0.000 0.978 29 Q CA 1.900 57.666 55.803 -0.063 0.000 0.844 29 Q CB -0.316 28.402 28.738 -0.033 0.000 0.898 29 Q HN 0.250 nan 8.270 nan 0.000 0.426 30 A N -0.825 121.940 122.820 -0.092 0.000 1.969 30 A HA -0.068 4.252 4.320 0.000 0.000 0.218 30 A C 2.212 179.709 177.584 -0.145 0.000 1.169 30 A CA 1.403 53.385 52.037 -0.091 0.000 0.635 30 A CB -0.554 18.413 19.000 -0.056 0.000 0.810 30 A HN 0.264 nan 8.150 nan 0.000 0.445 31 V N -0.269 119.492 119.914 -0.254 0.000 2.515 31 V HA -0.178 3.942 4.120 0.000 0.000 0.250 31 V C 2.921 178.923 176.094 -0.153 0.000 1.058 31 V CA 1.594 63.737 62.300 -0.263 0.000 1.064 31 V CB -1.024 30.550 31.823 -0.415 0.000 0.675 31 V HN 0.614 nan 8.190 nan 0.000 0.461 32 A N 0.958 123.702 122.820 -0.127 0.000 1.832 32 A HA -0.208 4.112 4.320 0.000 0.000 0.214 32 A C 1.891 179.437 177.584 -0.063 0.000 1.200 32 A CA 2.035 54.023 52.037 -0.082 0.000 0.610 32 A CB -0.860 18.100 19.000 -0.068 0.000 0.842 32 A HN 0.566 nan 8.150 nan 0.000 0.444 33 N N 0.103 118.768 118.700 -0.057 0.000 2.651 33 N HA 0.176 4.916 4.740 0.000 0.000 0.193 33 N C 0.851 176.336 175.510 -0.041 0.000 1.149 33 N CA 1.034 54.058 53.050 -0.042 0.000 0.933 33 N CB -0.321 38.145 38.487 -0.035 0.000 0.974 33 N HN 0.759 nan 8.380 nan 0.000 0.448 34 G N 0.906 109.673 108.800 -0.054 0.000 2.367 34 G HA2 -0.258 3.702 3.960 0.000 0.000 0.295 34 G HA3 -0.258 3.702 3.960 0.000 0.000 0.295 34 G C -0.824 174.054 174.900 -0.037 0.000 1.019 34 G CA -0.077 44.994 45.100 -0.048 0.000 1.224 34 G HN 0.229 nan 8.290 nan 0.000 0.510 35 D N -0.005 120.371 120.400 -0.041 0.000 2.411 35 D HA 0.541 5.181 4.640 0.000 0.000 0.251 35 D C 1.316 177.606 176.300 -0.017 0.000 1.201 35 D CA 0.372 54.357 54.000 -0.025 0.000 0.996 35 D CB 0.800 41.587 40.800 -0.022 0.000 1.101 35 D HN 0.589 nan 8.370 nan 0.000 0.504 36 S N -0.301 115.395 115.700 -0.007 0.000 2.593 36 S HA 0.052 4.522 4.470 0.000 0.000 0.269 36 S C 1.089 175.694 174.600 0.008 0.000 1.334 36 S CA -0.527 57.673 58.200 -0.001 0.000 1.015 36 S CB 1.341 64.542 63.200 0.002 0.000 0.912 36 S HN 0.384 nan 8.310 nan 0.000 0.541 37 E N 1.308 121.515 120.200 0.012 0.000 2.171 37 E HA -0.128 4.222 4.350 0.000 0.000 0.197 37 E C 1.551 178.168 176.600 0.029 0.000 0.997 37 E CA 1.405 57.819 56.400 0.023 0.000 0.810 37 E CB -0.713 28.999 29.700 0.020 0.000 0.738 37 E HN 0.565 nan 8.360 nan 0.000 0.467 38 V N -0.347 119.579 119.914 0.020 0.000 2.255 38 V HA -0.254 3.866 4.120 0.000 0.000 0.247 38 V C 2.324 178.434 176.094 0.027 0.000 1.051 38 V CA 1.812 64.124 62.300 0.020 0.000 1.018 38 V CB -0.741 31.090 31.823 0.013 0.000 0.641 38 V HN 0.335 nan 8.190 nan 0.000 0.445 39 V N -0.797 119.133 119.914 0.026 0.000 2.379 39 V HA -0.172 3.948 4.120 0.000 0.000 0.245 39 V C 2.328 178.459 176.094 0.062 0.000 1.044 39 V CA 1.828 64.148 62.300 0.034 0.000 1.036 39 V CB -0.116 31.721 31.823 0.023 0.000 0.664 39 V HN 0.427 nan 8.190 nan 0.000 0.453 40 L N 0.653 121.917 121.223 0.069 0.000 2.012 40 L HA -0.209 4.131 4.340 0.000 0.000 0.210 40 L C 2.573 179.548 176.870 0.175 0.000 1.073 40 L CA 2.530 57.452 54.840 0.137 0.000 0.748 40 L CB -0.979 41.138 42.059 0.096 0.000 0.891 40 L HN 0.362 nan 8.230 nan 0.000 0.431 41 K N -0.256 120.203 120.400 0.097 0.000 2.057 41 K HA -0.264 4.056 4.320 0.000 0.000 0.207 41 K C 2.279 178.901 176.600 0.038 0.000 1.049 41 K CA 1.744 58.067 56.287 0.061 0.000 0.931 41 K CB -0.058 32.463 32.500 0.035 0.000 0.714 41 K HN 0.220 nan 8.250 nan 0.000 0.440 42 K N 0.810 121.234 120.400 0.040 0.000 2.009 42 K HA -0.142 4.178 4.320 0.000 0.000 0.210 42 K C 2.216 178.831 176.600 0.024 0.000 1.049 42 K CA 1.476 57.778 56.287 0.024 0.000 0.929 42 K CB -0.145 32.371 32.500 0.026 0.000 0.714 42 K HN 0.137 nan 8.250 nan 0.000 0.440 43 L N 0.724 121.987 121.223 0.067 0.000 2.083 43 L HA -0.173 4.167 4.340 0.000 0.000 0.209 43 L C 2.577 179.436 176.870 -0.020 0.000 1.083 43 L CA 1.062 55.952 54.840 0.083 0.000 0.752 43 L CB -0.424 41.760 42.059 0.208 0.000 0.899 43 L HN 0.176 nan 8.230 nan 0.000 0.433 44 K N 1.084 121.431 120.400 -0.087 0.000 2.026 44 K HA -0.228 4.092 4.320 0.000 0.000 0.208 44 K C 2.077 178.548 176.600 -0.215 0.000 1.048 44 K CA 1.587 57.653 56.287 -0.368 0.000 0.929 44 K CB -0.176 32.162 32.500 -0.270 0.000 0.713 44 K HN -0.103 nan 8.250 nan 0.000 0.439 45 K N 0.278 120.613 120.400 -0.109 0.000 2.063 45 K HA -0.070 4.250 4.320 0.000 0.000 0.208 45 K C 2.180 178.733 176.600 -0.079 0.000 1.048 45 K CA 1.928 58.167 56.287 -0.081 0.000 0.928 45 K CB -0.998 31.475 32.500 -0.045 0.000 0.713 45 K HN 0.165 nan 8.250 nan 0.000 0.442 46 S N -0.309 115.353 115.700 -0.063 0.000 2.370 46 S HA -0.124 4.346 4.470 0.000 0.000 0.226 46 S C 1.792 176.350 174.600 -0.069 0.000 1.033 46 S CA 1.298 59.468 58.200 -0.049 0.000 1.011 46 S CB -0.441 62.746 63.200 -0.021 0.000 0.852 46 S HN 0.382 nan 8.310 nan 0.000 0.457 47 L N 2.638 123.801 121.223 -0.100 0.000 2.056 47 L HA 0.006 4.346 4.340 0.000 0.000 0.207 47 L C 1.861 178.646 176.870 -0.141 0.000 1.078 47 L CA 1.885 56.663 54.840 -0.104 0.000 0.749 47 L CB -1.150 40.803 42.059 -0.176 0.000 0.901 47 L HN 0.255 nan 8.230 nan 0.000 0.433 48 N N -0.452 118.158 118.700 -0.149 0.000 2.120 48 N HA -0.150 4.590 4.740 0.000 0.000 0.188 48 N C 1.902 177.327 175.510 -0.142 0.000 1.024 48 N CA 1.754 54.719 53.050 -0.142 0.000 0.852 48 N CB -0.612 37.806 38.487 -0.115 0.000 1.003 48 N HN 0.296 nan 8.380 nan 0.000 0.424 49 V N 1.612 121.457 119.914 -0.114 0.000 2.358 49 V HA -0.161 3.959 4.120 0.000 0.000 0.246 49 V C 2.437 178.457 176.094 -0.124 0.000 1.047 49 V CA 1.699 63.940 62.300 -0.098 0.000 1.035 49 V CB -0.954 30.829 31.823 -0.067 0.000 0.658 49 V HN 0.292 nan 8.190 nan 0.000 0.452 50 A N -0.393 122.341 122.820 -0.143 0.000 1.877 50 A HA -0.242 4.078 4.320 0.000 0.000 0.216 50 A C 2.364 179.726 177.584 -0.370 0.000 1.186 50 A CA 1.996 53.932 52.037 -0.169 0.000 0.620 50 A CB -0.543 18.396 19.000 -0.103 0.000 0.822 50 A HN 0.374 nan 8.150 nan 0.000 0.443 51 K N 0.082 120.111 120.400 -0.618 0.000 2.044 51 K HA -0.164 4.156 4.320 0.000 0.000 0.210 51 K C 2.406 178.794 176.600 -0.353 0.000 1.049 51 K CA 1.746 57.495 56.287 -0.896 0.000 0.927 51 K CB -0.478 31.658 32.500 -0.607 0.000 0.713 51 K HN 0.448 nan 8.250 nan 0.000 0.443 52 S N 0.803 116.370 115.700 -0.223 0.000 2.359 52 S HA -0.168 4.302 4.470 0.000 0.000 0.223 52 S C 1.765 176.307 174.600 -0.097 0.000 1.039 52 S CA 1.672 59.797 58.200 -0.126 0.000 1.042 52 S CB -0.112 63.028 63.200 -0.100 0.000 0.915 52 S HN 0.384 nan 8.310 nan 0.000 0.439 53 E N -0.661 119.487 120.200 -0.086 0.000 2.106 53 E HA -0.092 4.258 4.350 0.000 0.000 0.192 53 E C 1.802 178.379 176.600 -0.038 0.000 0.984 53 E CA 1.079 57.448 56.400 -0.052 0.000 0.806 53 E CB -0.272 29.411 29.700 -0.029 0.000 0.750 53 E HN 0.681 nan 8.360 nan 0.000 0.458 54 F N 2.536 122.374 119.950 -0.186 0.000 2.126 54 F HA -0.214 4.313 4.527 0.000 0.000 0.299 54 F C 1.526 177.222 175.800 -0.173 0.000 1.096 54 F CA 1.674 59.581 58.000 -0.156 0.000 1.255 54 F CB -0.037 38.844 39.000 -0.198 0.000 0.997 54 F HN -0.107 nan 8.300 nan 0.000 0.479 55 D N -0.148 120.136 120.400 -0.192 0.000 2.144 55 D HA -0.119 4.521 4.640 0.000 0.000 0.200 55 D C 2.408 178.571 176.300 -0.228 0.000 0.978 55 D CA 0.807 54.661 54.000 -0.243 0.000 0.833 55 D CB -0.327 40.419 40.800 -0.091 0.000 0.961 55 D HN 0.223 nan 8.370 nan 0.000 0.470 56 R N 0.547 120.950 120.500 -0.161 0.000 2.081 56 R HA -0.101 4.239 4.340 0.000 0.000 0.235 56 R C 1.443 177.658 176.300 -0.141 0.000 1.131 56 R CA 0.996 57.026 56.100 -0.117 0.000 0.960 56 R CB -0.277 29.976 30.300 -0.079 0.000 0.856 56 R HN 0.191 nan 8.270 nan 0.000 0.436 57 D N 0.321 120.607 120.400 -0.190 0.000 2.123 57 D HA -0.118 4.522 4.640 0.000 0.000 0.196 57 D C 1.738 177.906 176.300 -0.220 0.000 0.992 57 D CA 1.514 55.405 54.000 -0.182 0.000 0.833 57 D CB -0.215 40.471 40.800 -0.191 0.000 0.954 57 D HN 0.201 nan 8.370 nan 0.000 0.455 58 A N 0.851 123.415 122.820 -0.427 0.000 1.908 58 A HA -0.121 4.199 4.320 0.000 0.000 0.218 58 A C 2.296 179.825 177.584 -0.091 0.000 1.181 58 A CA 2.441 54.263 52.037 -0.359 0.000 0.627 58 A CB -0.728 17.874 19.000 -0.664 0.000 0.818 58 A HN 0.254 nan 8.150 nan 0.000 0.445 59 A N -1.290 121.465 122.820 -0.107 0.000 1.898 59 A HA -0.056 4.264 4.320 0.000 0.000 0.216 59 A C 2.154 179.724 177.584 -0.024 0.000 1.181 59 A CA 2.143 54.154 52.037 -0.044 0.000 0.620 59 A CB -0.456 18.514 19.000 -0.049 0.000 0.819 59 A HN 0.542 nan 8.150 nan 0.000 0.442 60 M N -0.133 119.445 119.600 -0.037 0.000 2.159 60 M HA -0.150 4.330 4.480 0.000 0.000 0.263 60 M C 2.150 178.450 176.300 0.000 0.000 1.063 60 M CA 2.217 57.506 55.300 -0.019 0.000 1.110 60 M CB -0.649 31.936 32.600 -0.024 0.000 1.374 60 M HN 0.596 nan 8.290 nan 0.000 0.411 61 Q N -0.339 119.470 119.800 0.014 0.000 2.050 61 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 61 Q C 2.094 178.114 176.000 0.035 0.000 0.980 61 Q CA 1.837 57.665 55.803 0.042 0.000 0.840 61 Q CB -0.147 28.657 28.738 0.110 0.000 0.898 61 Q HN 0.519 nan 8.270 nan 0.000 0.424 62 R N 0.174 120.701 120.500 0.046 0.000 2.152 62 R HA -0.162 4.178 4.340 0.000 0.000 0.232 62 R C 2.269 178.576 176.300 0.013 0.000 1.117 62 R CA 1.453 57.571 56.100 0.030 0.000 0.981 62 R CB -0.145 30.181 30.300 0.043 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 K N 1.063 121.468 120.400 0.009 0.000 2.025 63 K HA -0.083 4.237 4.320 0.000 0.000 0.207 63 K C 1.927 178.528 176.600 0.002 0.000 1.049 63 K CA 1.031 57.320 56.287 0.003 0.000 0.933 63 K CB -0.283 32.216 32.500 -0.001 0.000 0.714 63 K HN 0.002 nan 8.250 nan 0.000 0.438 64 L N 1.437 122.662 121.223 0.004 0.000 1.989 64 L HA -0.189 4.151 4.340 0.000 0.000 0.211 64 L C 2.191 179.060 176.870 -0.001 0.000 1.071 64 L CA 2.057 56.899 54.840 0.002 0.000 0.749 64 L CB -0.880 41.181 42.059 0.004 0.000 0.890 64 L HN 0.450 nan 8.230 nan 0.000 0.431 65 E N -0.505 119.693 120.200 -0.003 0.000 2.085 65 E HA -0.292 4.058 4.350 0.000 0.000 0.194 65 E C 2.153 178.749 176.600 -0.008 0.000 0.994 65 E CA 1.428 57.822 56.400 -0.010 0.000 0.801 65 E CB -0.013 29.677 29.700 -0.017 0.000 0.743 65 E HN 0.366 nan 8.360 nan 0.000 0.453 66 K N 0.676 121.073 120.400 -0.005 0.000 2.026 66 K HA -0.154 4.166 4.320 0.000 0.000 0.208 66 K C 2.187 178.786 176.600 -0.002 0.000 1.048 66 K CA 1.396 57.681 56.287 -0.004 0.000 0.929 66 K CB -0.029 32.470 32.500 -0.001 0.000 0.713 66 K HN 0.055 nan 8.250 nan 0.000 0.439 67 M N 0.270 119.869 119.600 -0.001 0.000 2.149 67 M HA -0.180 4.300 4.480 0.000 0.000 0.261 67 M C 2.346 178.647 176.300 0.002 0.000 1.064 67 M CA 1.697 56.998 55.300 0.001 0.000 1.102 67 M CB -0.345 32.256 32.600 0.002 0.000 1.369 67 M HN 0.309 nan 8.290 nan 0.000 0.408 68 A N 0.380 123.200 122.820 -0.001 0.000 1.898 68 A HA -0.174 4.146 4.320 0.000 0.000 0.216 68 A C 1.734 179.317 177.584 -0.001 0.000 1.181 68 A CA 1.939 53.976 52.037 -0.001 0.000 0.620 68 A CB -0.637 18.360 19.000 -0.004 0.000 0.819 68 A HN 0.369 nan 8.150 nan 0.000 0.442 69 D N -0.358 120.038 120.400 -0.005 0.000 2.117 69 D HA -0.134 4.506 4.640 0.000 0.000 0.198 69 D C 2.191 178.490 176.300 -0.002 0.000 0.982 69 D CA 1.379 55.373 54.000 -0.008 0.000 0.828 69 D CB -0.455 40.336 40.800 -0.015 0.000 0.967 69 D HN 0.609 nan 8.370 nan 0.000 0.464 70 Q N 0.212 120.013 119.800 0.002 0.000 2.135 70 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 70 Q C 2.134 178.143 176.000 0.015 0.000 0.981 70 Q CA 1.409 57.217 55.803 0.008 0.000 0.856 70 Q CB -0.093 28.649 28.738 0.007 0.000 0.902 70 Q HN 0.228 nan 8.270 nan 0.000 0.425 71 A N 0.452 123.280 122.820 0.013 0.000 1.930 71 A HA -0.136 4.184 4.320 0.000 0.000 0.217 71 A C 1.998 179.599 177.584 0.028 0.000 1.175 71 A CA 1.085 53.133 52.037 0.018 0.000 0.627 71 A CB -0.346 18.662 19.000 0.013 0.000 0.815 71 A HN 0.274 nan 8.150 nan 0.000 0.443 72 M N -0.137 119.478 119.600 0.025 0.000 2.132 72 M HA -0.123 4.357 4.480 0.000 0.000 0.263 72 M C 2.458 178.798 176.300 0.066 0.000 1.065 72 M CA 1.919 57.241 55.300 0.038 0.000 1.122 72 M CB -0.497 32.113 32.600 0.016 0.000 1.365 72 M HN 0.699 nan 8.290 nan 0.000 0.411 73 T N -1.916 112.665 114.554 0.046 0.000 2.821 73 T HA -0.218 4.132 4.350 0.000 0.000 0.267 73 T C 1.700 176.466 174.700 0.111 0.000 1.046 73 T CA 1.387 63.530 62.100 0.072 0.000 1.139 73 T CB -0.406 68.481 68.868 0.031 0.000 0.871 73 T HN 0.461 nan 8.240 nan 0.000 0.454 74 Q N 0.183 120.025 119.800 0.070 0.000 2.119 74 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 74 Q C 2.400 178.438 176.000 0.063 0.000 0.972 74 Q CA 1.267 57.105 55.803 0.058 0.000 0.847 74 Q CB -0.280 28.479 28.738 0.035 0.000 0.903 74 Q HN 0.586 nan 8.270 nan 0.000 0.433 75 M N -0.941 118.701 119.600 0.070 0.000 2.213 75 M HA -0.192 4.288 4.480 0.000 0.000 0.263 75 M C 1.756 178.103 176.300 0.079 0.000 1.062 75 M CA 1.251 56.587 55.300 0.061 0.000 1.105 75 M CB -0.198 32.439 32.600 0.062 0.000 1.385 75 M HN 0.285 nan 8.290 nan 0.000 0.417 76 Y N 1.091 121.391 120.300 -0.001 0.000 2.163 76 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 76 Y C 2.178 178.077 175.900 -0.000 0.000 1.136 76 Y CA 1.716 59.816 58.100 -0.001 0.000 1.147 76 Y CB -0.090 38.369 38.460 -0.001 0.000 0.987 76 Y HN 0.056 nan 8.280 nan 0.000 0.509 77 K N -0.284 120.160 120.400 0.073 0.000 2.026 77 K HA -0.239 4.081 4.320 0.000 0.000 0.208 77 K C 2.092 178.661 176.600 -0.052 0.000 1.048 77 K CA 1.974 58.264 56.287 0.004 0.000 0.929 77 K CB -0.226 32.301 32.500 0.045 0.000 0.713 77 K HN 0.476 nan 8.250 nan 0.000 0.439 78 Q N -0.066 119.715 119.800 -0.032 0.000 2.124 78 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 78 Q C 2.140 178.099 176.000 -0.069 0.000 0.977 78 Q CA 1.327 57.108 55.803 -0.037 0.000 0.850 78 Q CB -0.120 28.609 28.738 -0.015 0.000 0.901 78 Q HN 0.332 nan 8.270 nan 0.000 0.429 79 A N 1.161 123.916 122.820 -0.110 0.000 1.898 79 A HA -0.152 4.168 4.320 0.000 0.000 0.216 79 A C 2.020 179.500 177.584 -0.173 0.000 1.181 79 A CA 0.912 52.865 52.037 -0.139 0.000 0.620 79 A CB -0.221 18.672 19.000 -0.178 0.000 0.819 79 A HN 0.109 nan 8.150 nan 0.000 0.442 80 R N 0.307 120.662 120.500 -0.243 0.000 2.091 80 R HA -0.067 4.273 4.340 0.000 0.000 0.238 80 R C 2.389 178.624 176.300 -0.107 0.000 1.136 80 R CA 1.573 57.552 56.100 -0.203 0.000 0.959 80 R CB -1.204 28.972 30.300 -0.207 0.000 0.856 80 R HN 0.539 nan 8.270 nan 0.000 0.437 81 S N 1.150 116.801 115.700 -0.082 0.000 2.368 81 S HA -0.103 4.367 4.470 0.000 0.000 0.225 81 S C 1.676 176.250 174.600 -0.043 0.000 1.030 81 S CA 1.041 59.212 58.200 -0.049 0.000 0.999 81 S CB -0.029 63.150 63.200 -0.035 0.000 0.844 81 S HN 0.268 nan 8.310 nan 0.000 0.459 82 E N 1.437 121.606 120.200 -0.051 0.000 2.106 82 E HA -0.101 4.249 4.350 0.000 0.000 0.192 82 E C 1.647 178.223 176.600 -0.039 0.000 0.984 82 E CA 0.781 57.157 56.400 -0.039 0.000 0.806 82 E CB -0.481 29.196 29.700 -0.039 0.000 0.750 82 E HN 0.456 nan 8.360 nan 0.000 0.458 83 D N 0.725 121.092 120.400 -0.055 0.000 2.104 83 D HA -0.166 4.474 4.640 0.000 0.000 0.194 83 D C 1.889 178.169 176.300 -0.033 0.000 0.994 83 D CA 1.042 55.014 54.000 -0.047 0.000 0.830 83 D CB -0.149 40.613 40.800 -0.063 0.000 0.959 83 D HN 0.161 nan 8.370 nan 0.000 0.452 84 K N 0.577 120.957 120.400 -0.034 0.000 2.057 84 K HA -0.173 4.147 4.320 0.000 0.000 0.207 84 K C 2.203 178.794 176.600 -0.016 0.000 1.049 84 K CA 0.985 57.258 56.287 -0.023 0.000 0.931 84 K CB 0.126 32.612 32.500 -0.023 0.000 0.714 84 K HN -0.142 nan 8.250 nan 0.000 0.440 85 R N 0.404 120.893 120.500 -0.017 0.000 2.073 85 R HA -0.091 4.249 4.340 0.000 0.000 0.234 85 R C 2.025 178.321 176.300 -0.007 0.000 1.134 85 R CA 1.701 57.795 56.100 -0.010 0.000 0.952 85 R CB -0.539 29.754 30.300 -0.012 0.000 0.850 85 R HN 0.297 nan 8.270 nan 0.000 0.433 86 A N 0.782 123.596 122.820 -0.010 0.000 1.883 86 A HA -0.205 4.115 4.320 0.000 0.000 0.217 86 A C 1.981 179.563 177.584 -0.003 0.000 1.186 86 A CA 1.881 53.914 52.037 -0.006 0.000 0.624 86 A CB -0.473 18.520 19.000 -0.012 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 K N -0.518 119.879 120.400 -0.006 0.000 2.063 87 K HA -0.100 4.220 4.320 0.000 0.000 0.208 87 K C 1.887 178.489 176.600 0.003 0.000 1.048 87 K CA 1.478 57.763 56.287 -0.003 0.000 0.928 87 K CB -0.415 32.081 32.500 -0.006 0.000 0.713 87 K HN 0.318 nan 8.250 nan 0.000 0.442 88 V N 1.119 121.035 119.914 0.002 0.000 2.261 88 V HA -0.257 3.863 4.120 0.000 0.000 0.246 88 V C 2.170 178.272 176.094 0.013 0.000 1.047 88 V CA 2.162 64.466 62.300 0.006 0.000 1.015 88 V CB -0.662 31.163 31.823 0.003 0.000 0.642 88 V HN 0.398 nan 8.190 nan 0.000 0.446 89 T N -0.426 114.135 114.554 0.013 0.000 2.665 89 T HA -0.276 4.074 4.350 0.000 0.000 0.268 89 T C 2.147 176.866 174.700 0.032 0.000 1.035 89 T CA 2.143 64.256 62.100 0.022 0.000 1.151 89 T CB -0.420 68.459 68.868 0.019 0.000 0.862 89 T HN 0.529 nan 8.240 nan 0.000 0.438 90 S N 0.890 116.604 115.700 0.023 0.000 2.359 90 S HA -0.128 4.342 4.470 0.000 0.000 0.224 90 S C 2.392 177.012 174.600 0.034 0.000 1.035 90 S CA 1.509 59.724 58.200 0.025 0.000 1.018 90 S CB -0.586 62.621 63.200 0.011 0.000 0.876 90 S HN 0.537 nan 8.310 nan 0.000 0.448 91 A N 1.365 124.201 122.820 0.026 0.000 1.908 91 A HA -0.045 4.275 4.320 0.000 0.000 0.218 91 A C 2.302 179.908 177.584 0.037 0.000 1.181 91 A CA 1.795 53.848 52.037 0.027 0.000 0.627 91 A CB -0.690 18.321 19.000 0.017 0.000 0.818 91 A HN 0.660 nan 8.150 nan 0.000 0.445 92 M N -0.840 118.783 119.600 0.037 0.000 2.175 92 M HA -0.174 4.306 4.480 0.000 0.000 0.264 92 M C 2.391 178.733 176.300 0.069 0.000 1.063 92 M CA 1.192 56.515 55.300 0.039 0.000 1.119 92 M CB -0.379 32.238 32.600 0.028 0.000 1.377 92 M HN 0.420 nan 8.290 nan 0.000 0.415 93 Q N -0.339 119.525 119.800 0.106 0.000 2.050 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 93 Q C 2.091 178.262 176.000 0.285 0.000 0.980 93 Q CA 1.959 57.895 55.803 0.222 0.000 0.840 93 Q CB -0.857 27.998 28.738 0.195 0.000 0.898 93 Q HN 0.505 nan 8.270 nan 0.000 0.424 94 T N 2.019 116.669 114.554 0.159 0.000 2.684 94 T HA -0.167 4.183 4.350 0.000 0.000 0.267 94 T C 1.814 176.586 174.700 0.121 0.000 1.036 94 T CA 1.534 63.714 62.100 0.133 0.000 1.148 94 T CB -0.245 68.664 68.868 0.067 0.000 0.863 94 T HN 0.280 nan 8.240 nan 0.000 0.436 95 M N 0.682 120.328 119.600 0.077 0.000 2.086 95 M HA -0.044 4.436 4.480 0.000 0.000 0.261 95 M C 2.250 178.563 176.300 0.021 0.000 1.067 95 M CA 1.527 56.851 55.300 0.041 0.000 1.116 95 M CB -0.345 32.268 32.600 0.022 0.000 1.348 95 M HN 0.199 nan 8.290 nan 0.000 0.407 96 L N 0.109 121.335 121.223 0.005 0.000 2.012 96 L HA -0.241 4.099 4.340 0.000 0.000 0.210 96 L C 2.111 178.849 176.870 -0.219 0.000 1.073 96 L CA 2.102 56.867 54.840 -0.125 0.000 0.748 96 L CB -0.822 41.127 42.059 -0.184 0.000 0.891 96 L HN 0.325 nan 8.230 nan 0.000 0.431 97 F N -0.020 119.929 119.950 -0.003 0.000 2.325 97 F HA -0.125 4.402 4.527 0.000 0.000 0.299 97 F C 2.538 178.335 175.800 -0.005 0.000 1.090 97 F CA 1.393 59.390 58.000 -0.004 0.000 1.392 97 F CB -0.611 38.387 39.000 -0.003 0.000 1.053 97 F HN 0.076 nan 8.300 nan 0.000 0.521 98 T N 0.051 114.679 114.554 0.123 0.000 2.777 98 T HA -0.182 4.168 4.350 0.000 0.000 0.266 98 T C 2.051 176.766 174.700 0.025 0.000 1.040 98 T CA 1.350 63.492 62.100 0.070 0.000 1.141 98 T CB -0.248 68.651 68.868 0.050 0.000 0.868 98 T HN 0.177 nan 8.240 nan 0.000 0.444 99 M N 0.523 120.119 119.600 -0.007 0.000 2.159 99 M HA 0.023 4.503 4.480 0.000 0.000 0.263 99 M C 2.173 178.447 176.300 -0.044 0.000 1.063 99 M CA 1.432 56.714 55.300 -0.030 0.000 1.110 99 M CB -0.609 31.963 32.600 -0.047 0.000 1.374 99 M HN 0.165 nan 8.290 nan 0.000 0.411 100 L N -0.518 120.658 121.223 -0.077 0.000 2.083 100 L HA -0.205 4.135 4.340 0.000 0.000 0.209 100 L C 2.723 179.580 176.870 -0.021 0.000 1.083 100 L CA 1.258 56.048 54.840 -0.083 0.000 0.752 100 L CB -0.590 41.367 42.059 -0.171 0.000 0.899 100 L HN 0.310 nan 8.230 nan 0.000 0.433 101 R N 0.574 121.083 120.500 0.015 0.000 2.075 101 R HA -0.160 4.180 4.340 0.000 0.000 0.232 101 R C 2.249 178.554 176.300 0.009 0.000 1.126 101 R CA 1.322 57.438 56.100 0.027 0.000 0.963 101 R CB 0.033 30.361 30.300 0.046 0.000 0.858 101 R HN 0.293 nan 8.270 nan 0.000 0.435 102 K N 0.375 120.776 120.400 0.002 0.000 2.148 102 K HA -0.097 4.223 4.320 0.000 0.000 0.204 102 K C 2.069 178.664 176.600 -0.009 0.000 1.050 102 K CA 1.053 57.339 56.287 -0.003 0.000 0.942 102 K CB -0.099 32.398 32.500 -0.004 0.000 0.724 102 K HN 0.243 nan 8.250 nan 0.000 0.446 103 L N 1.011 122.225 121.223 -0.016 0.000 2.187 103 L HA -0.167 4.173 4.340 0.000 0.000 0.213 103 L C 0.349 177.210 176.870 -0.015 0.000 1.100 103 L CA 0.731 55.559 54.840 -0.019 0.000 0.765 103 L CB -0.684 41.357 42.059 -0.029 0.000 0.904 103 L HN 0.357 nan 8.230 nan 0.000 0.437 104 D N 1.292 121.686 120.400 -0.011 0.000 2.735 104 D HA -0.234 4.406 4.640 0.000 0.000 0.235 104 D C -0.098 176.194 176.300 -0.013 0.000 1.175 104 D CA 0.412 54.406 54.000 -0.009 0.000 0.683 104 D CB -0.927 39.869 40.800 -0.007 0.000 1.008 104 D HN 0.380 nan 8.370 nan 0.000 0.416 105 N N 0.954 119.643 118.700 -0.017 0.000 2.392 105 N HA 0.106 4.846 4.740 0.000 0.000 0.283 105 N C 0.656 176.151 175.510 -0.025 0.000 1.003 105 N CA -0.488 52.549 53.050 -0.021 0.000 0.892 105 N CB 1.243 39.715 38.487 -0.025 0.000 1.193 105 N HN -0.080 nan 8.380 nan 0.000 0.487 106 D N 3.137 123.521 120.400 -0.026 0.000 2.104 106 D HA -0.154 4.486 4.640 0.000 0.000 0.194 106 D C 1.605 177.877 176.300 -0.046 0.000 0.994 106 D CA 1.403 55.385 54.000 -0.031 0.000 0.830 106 D CB -0.198 40.585 40.800 -0.029 0.000 0.959 106 D HN 0.712 nan 8.370 nan 0.000 0.452 107 A N 1.055 123.847 122.820 -0.047 0.000 1.865 107 A HA -0.149 4.171 4.320 0.000 0.000 0.217 107 A C 2.485 180.018 177.584 -0.084 0.000 1.191 107 A CA 1.085 53.082 52.037 -0.066 0.000 0.623 107 A CB -0.903 18.071 19.000 -0.043 0.000 0.826 107 A HN 0.193 nan 8.150 nan 0.000 0.444 108 L N -0.588 120.600 121.223 -0.057 0.000 2.017 108 L HA -0.246 4.094 4.340 0.000 0.000 0.208 108 L C 2.385 179.233 176.870 -0.037 0.000 1.073 108 L CA 1.889 56.698 54.840 -0.051 0.000 0.745 108 L CB -0.817 41.217 42.059 -0.041 0.000 0.894 108 L HN 0.517 nan 8.230 nan 0.000 0.432 109 N N -0.192 118.491 118.700 -0.028 0.000 2.166 109 N HA -0.226 4.514 4.740 0.000 0.000 0.186 109 N C 1.767 177.262 175.510 -0.026 0.000 1.019 109 N CA 1.074 54.118 53.050 -0.010 0.000 0.856 109 N CB -0.168 38.313 38.487 -0.009 0.000 0.993 109 N HN 0.375 nan 8.380 nan 0.000 0.426 110 N N 1.886 120.547 118.700 -0.065 0.000 2.084 110 N HA -0.145 4.595 4.740 0.000 0.000 0.190 110 N C 1.795 177.234 175.510 -0.119 0.000 1.030 110 N CA 1.333 54.326 53.050 -0.094 0.000 0.849 110 N CB 0.049 38.453 38.487 -0.139 0.000 1.012 110 N HN 0.233 nan 8.380 nan 0.000 0.423 111 I N -0.608 119.847 120.570 -0.191 0.000 2.394 111 I HA -0.033 4.137 4.170 0.000 0.000 0.251 111 I C 2.158 178.288 176.117 0.023 0.000 1.136 111 I CA 0.946 62.145 61.300 -0.168 0.000 1.425 111 I CB -0.693 37.158 38.000 -0.249 0.000 1.079 111 I HN 0.069 nan 8.210 nan 0.000 0.425 112 I N 1.446 122.041 120.570 0.041 0.000 2.252 112 I HA -0.239 3.931 4.170 0.000 0.000 0.245 112 I C 2.246 178.406 176.117 0.072 0.000 1.102 112 I CA 1.754 63.122 61.300 0.113 0.000 1.385 112 I CB -0.642 37.461 38.000 0.171 0.000 1.064 112 I HN 0.349 nan 8.210 nan 0.000 0.414 113 N N 0.591 119.317 118.700 0.042 0.000 2.188 113 N HA -0.155 4.585 4.740 0.000 0.000 0.184 113 N C 1.642 177.177 175.510 0.042 0.000 1.018 113 N CA 0.820 53.887 53.050 0.028 0.000 0.858 113 N CB -0.076 38.419 38.487 0.013 0.000 0.989 113 N HN 0.312 nan 8.380 nan 0.000 0.426 114 N N 1.141 119.884 118.700 0.072 0.000 2.166 114 N HA -0.077 4.663 4.740 0.000 0.000 0.186 114 N C 1.672 177.248 175.510 0.110 0.000 1.019 114 N CA 0.853 53.975 53.050 0.121 0.000 0.856 114 N CB -0.204 38.443 38.487 0.266 0.000 0.993 114 N HN 0.217 nan 8.380 nan 0.000 0.426 115 A N 1.544 124.430 122.820 0.110 0.000 1.972 115 A HA -0.101 4.219 4.320 0.000 0.000 0.219 115 A C 2.204 179.810 177.584 0.037 0.000 1.169 115 A CA 0.966 53.054 52.037 0.085 0.000 0.635 115 A CB -0.362 18.696 19.000 0.097 0.000 0.810 115 A HN 0.249 nan 8.150 nan 0.000 0.446 116 R N -0.158 120.353 120.500 0.019 0.000 2.120 116 R HA -0.104 4.236 4.340 0.000 0.000 0.234 116 R C 0.509 176.806 176.300 -0.006 0.000 1.123 116 R CA 1.379 57.471 56.100 -0.013 0.000 0.975 116 R CB -0.241 30.045 30.300 -0.023 0.000 0.866 116 R HN 0.494 nan 8.270 nan 0.000 0.446 117 D N -1.204 119.202 120.400 0.010 0.000 2.339 117 D HA 0.089 4.729 4.640 0.000 0.000 0.217 117 D C 1.093 177.398 176.300 0.008 0.000 1.050 117 D CA 0.795 54.798 54.000 0.004 0.000 0.856 117 D CB 0.925 41.729 40.800 0.007 0.000 0.922 117 D HN 0.432 nan 8.370 nan 0.000 0.518 118 G N 0.902 109.713 108.800 0.019 0.000 2.175 118 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 118 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 118 G C 0.505 175.428 174.900 0.039 0.000 0.982 118 G CA 0.047 45.161 45.100 0.023 0.000 0.641 118 G HN 0.455 nan 8.290 nan 0.000 0.527 119 C N 2.493 121.826 119.300 0.056 0.000 2.416 119 C HA 0.688 5.148 4.460 0.000 0.000 0.355 119 C C 0.900 175.936 174.990 0.076 0.000 1.211 119 C CA -0.007 59.049 59.018 0.064 0.000 1.699 119 C CB -1.167 26.633 27.740 0.099 0.000 2.310 119 C HN 1.240 nan 8.230 nan 0.000 0.539 120 V N 5.016 124.947 119.914 0.028 0.000 2.876 120 V HA 0.802 4.922 4.120 0.000 0.000 0.312 120 V C -2.656 173.425 176.094 -0.020 0.000 1.085 120 V CA -2.133 60.195 62.300 0.046 0.000 0.945 120 V CB 1.962 33.815 31.823 0.050 0.000 1.017 120 V HN 0.665 nan 8.190 nan 0.000 0.428 121 P HA 0.266 nan 4.420 nan 0.000 0.275 121 P C -0.151 177.133 177.300 -0.026 0.000 1.227 121 P CA -0.095 62.986 63.100 -0.032 0.000 0.781 121 P CB 1.854 33.590 31.700 0.059 0.000 0.906 122 L N 1.900 123.090 121.223 -0.055 0.000 2.554 122 L HA 0.187 4.527 4.340 0.000 0.000 0.225 122 L C 0.912 177.769 176.870 -0.022 0.000 1.104 122 L CA 0.933 55.751 54.840 -0.036 0.000 0.866 122 L CB -0.629 41.399 42.059 -0.052 0.000 1.047 122 L HN 0.536 nan 8.230 nan 0.000 0.468 123 N N -1.413 117.274 118.700 -0.021 0.000 2.774 123 N HA 0.280 5.020 4.740 0.000 0.000 0.264 123 N C -0.573 174.946 175.510 0.015 0.000 1.415 123 N CA -0.735 52.313 53.050 -0.003 0.000 0.815 123 N CB 0.824 39.307 38.487 -0.006 0.000 1.514 123 N HN -0.134 nan 8.380 nan 0.000 0.523 124 I N 0.853 121.440 120.570 0.029 0.000 2.533 124 I HA 0.125 4.295 4.170 0.000 0.000 0.284 124 I C 0.578 176.734 176.117 0.065 0.000 1.109 124 I CA -0.428 60.899 61.300 0.046 0.000 1.412 124 I CB 0.173 38.198 38.000 0.043 0.000 1.396 124 I HN 0.343 nan 8.210 nan 0.000 0.543 125 I N 8.703 129.325 120.570 0.086 0.000 2.742 125 I HA 0.015 4.185 4.170 0.000 0.000 0.287 125 I C -1.886 174.339 176.117 0.180 0.000 1.186 125 I CA -1.139 60.242 61.300 0.134 0.000 1.417 125 I CB -0.264 37.835 38.000 0.164 0.000 1.377 125 I HN 0.362 nan 8.210 nan 0.000 0.556 126 P HA 0.262 nan 4.420 nan 0.000 0.279 126 P C 0.171 177.619 177.300 0.247 0.000 1.252 126 P CA -0.449 62.786 63.100 0.226 0.000 0.811 126 P CB 0.941 32.781 31.700 0.233 0.000 1.035 127 L N -0.964 120.341 121.223 0.137 0.000 2.609 127 L HA 0.163 4.503 4.340 0.000 0.000 0.230 127 L C 1.100 177.987 176.870 0.029 0.000 1.087 127 L CA 0.156 55.045 54.840 0.083 0.000 0.874 127 L CB -0.416 41.677 42.059 0.057 0.000 1.114 127 L HN 0.412 nan 8.230 nan 0.000 0.488 128 T N -2.099 112.478 114.554 0.038 0.000 2.902 128 T HA 0.324 4.674 4.350 0.000 0.000 0.280 128 T C 0.375 175.067 174.700 -0.013 0.000 0.992 128 T CA -0.457 61.648 62.100 0.008 0.000 1.015 128 T CB 1.296 70.177 68.868 0.021 0.000 1.044 128 T HN -0.086 nan 8.240 nan 0.000 0.520 129 T N 1.217 115.753 114.554 -0.031 0.000 2.918 129 T HA 0.485 4.835 4.350 0.000 0.000 0.302 129 T C 1.450 176.146 174.700 -0.008 0.000 1.045 129 T CA 0.281 62.352 62.100 -0.048 0.000 1.114 129 T CB 0.460 69.297 68.868 -0.050 0.000 0.965 129 T HN 1.565 nan 8.240 nan 0.000 0.540 130 A N 0.525 123.343 122.820 -0.003 0.000 3.413 130 A HA -0.070 4.250 4.320 0.000 0.000 0.268 130 A C 0.944 178.574 177.584 0.077 0.000 1.128 130 A CA 0.727 52.785 52.037 0.036 0.000 1.062 130 A CB -2.246 16.769 19.000 0.025 0.000 1.121 130 A HN 1.689 nan 8.150 nan 0.000 0.895 131 A N -0.013 122.864 122.820 0.096 0.000 2.498 131 A HA 0.451 4.771 4.320 0.000 0.000 0.239 131 A C 0.493 178.203 177.584 0.212 0.000 1.068 131 A CA 0.907 53.028 52.037 0.140 0.000 0.766 131 A CB 0.133 19.227 19.000 0.157 0.000 1.003 131 A HN 0.844 nan 8.150 nan 0.000 0.497 132 K N 1.633 122.126 120.400 0.155 0.000 2.234 132 K HA 0.497 4.817 4.320 0.000 0.000 0.282 132 K C -1.291 175.376 176.600 0.112 0.000 1.039 132 K CA -0.424 55.944 56.287 0.134 0.000 0.928 132 K CB 0.549 33.091 32.500 0.070 0.000 1.039 132 K HN 0.564 nan 8.250 nan 0.000 0.470 133 L N 4.437 125.698 121.223 0.065 0.000 2.370 133 L HA 0.549 4.889 4.340 0.000 0.000 0.266 133 L C -1.476 175.297 176.870 -0.161 0.000 1.002 133 L CA -0.478 54.303 54.840 -0.098 0.000 0.818 133 L CB 1.960 43.787 42.059 -0.387 0.000 1.325 133 L HN 0.769 nan 8.230 nan 0.000 0.418 134 M N 4.779 124.266 119.600 -0.188 0.000 2.393 134 M HA 0.633 5.113 4.480 0.000 0.000 0.299 134 M C -1.507 174.640 176.300 -0.255 0.000 1.103 134 M CA -0.786 54.392 55.300 -0.203 0.000 0.910 134 M CB 2.315 34.843 32.600 -0.121 0.000 1.659 134 M HN 0.448 nan 8.290 nan 0.000 0.445 135 V N 3.243 122.961 119.914 -0.327 0.000 3.007 135 V HA 0.645 4.766 4.120 0.000 0.000 0.311 135 V C -1.371 174.592 176.094 -0.218 0.000 1.120 135 V CA -0.657 61.449 62.300 -0.323 0.000 0.980 135 V CB 2.798 34.297 31.823 -0.539 0.000 1.033 135 V HN 0.622 nan 8.190 nan 0.000 0.429 136 V N 5.870 125.709 119.914 -0.125 0.000 2.465 136 V HA 0.476 4.596 4.120 0.000 0.000 0.279 136 V C -0.329 175.765 176.094 -0.000 0.000 1.045 136 V CA -0.259 62.015 62.300 -0.044 0.000 0.938 136 V CB 1.683 33.501 31.823 -0.009 0.000 0.986 136 V HN 0.645 nan 8.190 nan 0.000 0.467 137 V N 8.022 127.983 119.914 0.078 0.000 2.349 137 V HA 0.296 4.416 4.120 0.000 0.000 0.284 137 V C -1.259 174.991 176.094 0.261 0.000 1.014 137 V CA -1.083 61.320 62.300 0.172 0.000 0.826 137 V CB 1.658 33.653 31.823 0.286 0.000 1.009 137 V HN 0.743 nan 8.190 nan 0.000 0.431 138 P HA -0.075 nan 4.420 nan 0.000 0.216 138 P C 0.007 177.256 177.300 -0.084 0.000 1.153 138 P CA 1.170 64.326 63.100 0.092 0.000 0.844 138 P CB 0.421 32.131 31.700 0.017 0.000 0.787 139 D N -4.008 116.200 120.400 -0.321 0.000 2.559 139 D HA 0.093 4.733 4.640 0.000 0.000 0.250 139 D C 0.717 176.475 176.300 -0.902 0.000 1.135 139 D CA -1.072 52.397 54.000 -0.887 0.000 0.955 139 D CB -0.020 40.497 40.800 -0.473 0.000 1.442 139 D HN -0.215 nan 8.370 nan 0.000 0.471 140 Y N 0.616 120.272 120.300 -1.073 0.000 2.224 140 Y HA 0.035 4.585 4.550 0.000 0.000 0.289 140 Y C 2.236 178.120 175.900 -0.026 0.000 1.146 140 Y CA 2.303 60.230 58.100 -0.289 0.000 1.182 140 Y CB -0.511 37.903 38.460 -0.077 0.000 0.983 140 Y HN 0.576 nan 8.280 nan 0.000 0.524 141 G N -0.992 107.744 108.800 -0.106 0.000 2.476 141 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 141 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 141 G C 1.652 176.484 174.900 -0.112 0.000 1.164 141 G CA 1.654 46.706 45.100 -0.080 0.000 0.768 141 G HN 0.425 nan 8.290 nan 0.000 0.560 142 T N -0.491 114.008 114.554 -0.092 0.000 2.821 142 T HA -0.119 4.231 4.350 0.000 0.000 0.267 142 T C 1.953 176.651 174.700 -0.002 0.000 1.046 142 T CA 1.190 63.270 62.100 -0.033 0.000 1.139 142 T CB -0.286 68.580 68.868 -0.004 0.000 0.871 142 T HN 0.398 nan 8.240 nan 0.000 0.454 143 Y N 2.006 122.234 120.300 -0.120 0.000 2.200 143 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 143 Y C 2.478 178.286 175.900 -0.154 0.000 1.137 143 Y CA 1.444 59.510 58.100 -0.056 0.000 1.163 143 Y CB -0.059 38.424 38.460 0.038 0.000 0.988 143 Y HN -0.009 nan 8.280 nan 0.000 0.518 144 K N 0.086 120.349 120.400 -0.229 0.000 2.097 144 K HA -0.193 4.127 4.320 0.000 0.000 0.205 144 K C 1.372 177.893 176.600 -0.133 0.000 1.050 144 K CA 1.767 57.920 56.287 -0.223 0.000 0.938 144 K CB -0.210 32.119 32.500 -0.286 0.000 0.718 144 K HN 0.321 nan 8.250 nan 0.000 0.442 145 N N -0.351 118.284 118.700 -0.108 0.000 2.494 145 N HA -0.072 4.668 4.740 0.000 0.000 0.182 145 N C 1.088 176.548 175.510 -0.085 0.000 1.076 145 N CA 1.474 54.481 53.050 -0.071 0.000 0.908 145 N CB 0.381 38.841 38.487 -0.046 0.000 0.967 145 N HN 0.413 nan 8.380 nan 0.000 0.449 146 T N -4.611 109.875 114.554 -0.113 0.000 2.987 146 T HA 0.272 4.622 4.350 0.000 0.000 0.248 146 T C 0.750 175.361 174.700 -0.147 0.000 0.997 146 T CA -0.197 61.813 62.100 -0.150 0.000 1.013 146 T CB -0.192 68.633 68.868 -0.072 0.000 1.077 146 T HN -0.076 nan 8.240 nan 0.000 0.483 147 C N 2.505 121.677 119.300 -0.213 0.000 2.366 147 C HA 0.821 5.281 4.460 0.000 0.000 0.345 147 C C -0.479 174.430 174.990 -0.135 0.000 1.209 147 C CA -0.706 58.177 59.018 -0.224 0.000 2.050 147 C CB 0.761 28.043 27.740 -0.764 0.000 2.359 147 C HN 0.699 nan 8.230 nan 0.000 0.527 148 D N -0.003 120.382 120.400 -0.025 0.000 2.365 148 D HA 0.482 5.122 4.640 0.000 0.000 0.235 148 D C 0.460 176.798 176.300 0.064 0.000 1.368 148 D CA 1.035 55.051 54.000 0.026 0.000 1.001 148 D CB 0.395 41.205 40.800 0.017 0.000 1.364 148 D HN 1.060 nan 8.370 nan 0.000 0.577 149 G N 4.390 113.248 108.800 0.097 0.000 2.565 149 G HA2 -0.383 3.577 3.960 0.000 0.000 0.295 149 G HA3 -0.383 3.577 3.960 0.000 0.000 0.295 149 G C 0.762 175.730 174.900 0.112 0.000 1.165 149 G CA 0.304 45.466 45.100 0.102 0.000 0.977 149 G HN 0.653 nan 8.290 nan 0.000 0.546 150 N N 1.407 120.163 118.700 0.094 0.000 2.270 150 N HA 0.127 4.867 4.740 0.000 0.000 0.198 150 N C 0.109 175.688 175.510 0.113 0.000 1.117 150 N CA 1.127 54.235 53.050 0.097 0.000 0.845 150 N CB 0.155 38.688 38.487 0.076 0.000 0.980 150 N HN 0.499 nan 8.380 nan 0.000 0.486 151 T N 0.571 115.193 114.554 0.114 0.000 2.867 151 T HA 0.385 4.735 4.350 0.000 0.000 0.282 151 T C -1.370 173.455 174.700 0.209 0.000 1.000 151 T CA -0.327 61.859 62.100 0.144 0.000 1.042 151 T CB 1.236 70.157 68.868 0.090 0.000 0.973 151 T HN 0.073 nan 8.240 nan 0.000 0.465 152 F N 2.134 122.144 119.950 0.099 0.000 2.518 152 F HA 0.495 5.022 4.527 0.000 0.000 0.323 152 F C -0.389 175.565 175.800 0.257 0.000 1.129 152 F CA -0.674 57.382 58.000 0.093 0.000 0.920 152 F CB 1.682 40.719 39.000 0.063 0.000 1.160 152 F HN 0.380 nan 8.300 nan 0.000 0.440 153 T N 6.624 120.950 114.554 -0.381 0.000 2.756 153 T HA 0.441 4.791 4.350 0.000 0.000 0.290 153 T C -1.883 172.623 174.700 -0.324 0.000 0.985 153 T CA -0.245 61.748 62.100 -0.179 0.000 0.955 153 T CB 0.298 69.099 68.868 -0.112 0.000 0.930 153 T HN 0.511 nan 8.240 nan 0.000 0.451 154 Y N 1.575 121.787 120.300 -0.147 0.000 2.558 154 Y HA 0.465 5.015 4.550 0.000 0.000 0.333 154 Y C -0.045 175.992 175.900 0.228 0.000 1.125 154 Y CA -0.536 57.472 58.100 -0.153 0.000 1.039 154 Y CB 1.292 39.459 38.460 -0.489 0.000 1.331 154 Y HN 0.816 nan 8.280 nan 0.000 0.456 155 A N 2.983 125.589 122.820 -0.357 0.000 2.783 155 A HA -0.160 4.160 4.320 0.000 0.000 0.292 155 A C 0.940 178.527 177.584 0.005 0.000 1.495 155 A CA 1.542 53.459 52.037 -0.200 0.000 0.787 155 A CB -2.282 16.663 19.000 -0.091 0.000 1.017 155 A HN 1.803 nan 8.150 nan 0.000 0.516 156 S N -3.848 111.846 115.700 -0.011 0.000 3.561 156 S HA 0.016 4.486 4.470 0.000 0.000 0.318 156 S C 0.451 175.049 174.600 -0.004 0.000 1.181 156 S CA 1.450 59.643 58.200 -0.011 0.000 0.916 156 S CB -1.806 61.378 63.200 -0.027 0.000 0.966 156 S HN 2.568 nan 8.310 nan 0.000 0.550 157 A N 0.170 123.021 122.820 0.052 0.000 2.566 157 A HA 0.808 5.129 4.320 0.000 0.000 0.292 157 A C -0.821 176.655 177.584 -0.181 0.000 1.112 157 A CA -0.616 51.349 52.037 -0.120 0.000 0.707 157 A CB 1.043 19.881 19.000 -0.270 0.000 1.302 157 A HN 0.255 nan 8.150 nan 0.000 0.409 158 L N 0.664 121.663 121.223 -0.374 0.000 2.307 158 L HA 0.554 4.894 4.340 0.000 0.000 0.282 158 L C -1.492 175.109 176.870 -0.449 0.000 1.051 158 L CA 0.160 54.859 54.840 -0.234 0.000 0.804 158 L CB 0.875 42.850 42.059 -0.139 0.000 1.197 158 L HN 0.839 nan 8.230 nan 0.000 0.431 159 W N 2.377 123.740 121.300 0.105 0.000 2.883 159 W HA 0.439 5.099 4.660 0.000 0.000 0.335 159 W C -0.158 176.444 176.519 0.139 0.000 1.083 159 W CA -0.560 56.878 57.345 0.155 0.000 1.233 159 W CB 1.182 30.817 29.460 0.293 0.000 1.412 159 W HN 0.402 nan 8.180 nan 0.000 0.490 160 E N 2.991 123.357 120.200 0.276 0.000 2.081 160 E HA 0.241 4.591 4.350 0.000 0.000 0.281 160 E C -0.081 176.617 176.600 0.163 0.000 0.986 160 E CA -0.769 55.739 56.400 0.179 0.000 0.796 160 E CB 0.777 30.540 29.700 0.105 0.000 1.085 160 E HN 0.146 nan 8.360 nan 0.000 0.398 161 I N 3.413 124.068 120.570 0.141 0.000 2.821 161 I HA -0.129 4.041 4.170 0.000 0.000 0.294 161 I C 1.131 177.281 176.117 0.056 0.000 1.210 161 I CA 0.797 62.144 61.300 0.077 0.000 1.430 161 I CB 0.539 38.580 38.000 0.069 0.000 1.356 161 I HN 0.686 nan 8.210 nan 0.000 0.563 162 Q N 4.417 124.237 119.800 0.032 0.000 2.378 162 Q HA 0.124 4.464 4.340 0.000 0.000 0.229 162 Q C -0.280 175.723 176.000 0.006 0.000 0.882 162 Q CA 0.589 56.407 55.803 0.025 0.000 0.936 162 Q CB 0.670 29.424 28.738 0.027 0.000 1.092 162 Q HN 0.807 nan 8.270 nan 0.000 0.535 163 Q N -2.769 117.026 119.800 -0.010 0.000 2.903 163 Q HA 0.464 4.804 4.340 0.000 0.000 0.277 163 Q C -1.657 174.318 176.000 -0.042 0.000 0.933 163 Q CA -0.783 55.007 55.803 -0.022 0.000 0.822 163 Q CB 0.577 29.300 28.738 -0.025 0.000 1.693 163 Q HN -0.115 nan 8.270 nan 0.000 0.447 164 V N 1.098 120.983 119.914 -0.049 0.000 2.709 164 V HA 0.783 4.903 4.120 0.000 0.000 0.308 164 V C -0.404 175.635 176.094 -0.093 0.000 1.062 164 V CA -0.471 61.786 62.300 -0.072 0.000 0.901 164 V CB 1.671 33.453 31.823 -0.067 0.000 1.003 164 V HN 0.792 nan 8.190 nan 0.000 0.425 165 V N 0.519 120.370 119.914 -0.105 0.000 2.735 165 V HA 0.833 4.953 4.120 0.000 0.000 0.310 165 V C -0.515 175.497 176.094 -0.137 0.000 1.061 165 V CA -0.798 61.438 62.300 -0.107 0.000 0.913 165 V CB 1.838 33.614 31.823 -0.079 0.000 1.005 165 V HN 0.909 nan 8.190 nan 0.000 0.428 166 D N 3.608 123.917 120.400 -0.151 0.000 2.433 166 D HA 0.531 5.171 4.640 0.000 0.000 0.255 166 D C 1.280 177.515 176.300 -0.109 0.000 1.226 166 D CA 0.004 53.897 54.000 -0.179 0.000 1.015 166 D CB 1.016 41.697 40.800 -0.199 0.000 1.091 166 D HN 0.832 nan 8.370 nan 0.000 0.527 167 A N -0.432 122.335 122.820 -0.089 0.000 2.234 167 A HA -0.123 4.197 4.320 0.000 0.000 0.216 167 A C 0.792 178.355 177.584 -0.035 0.000 1.167 167 A CA 1.187 53.202 52.037 -0.037 0.000 0.698 167 A CB -0.550 18.448 19.000 -0.003 0.000 0.779 167 A HN 0.511 nan 8.150 nan 0.000 0.475 168 D N -1.022 119.348 120.400 -0.050 0.000 2.424 168 D HA 0.255 4.895 4.640 0.000 0.000 0.220 168 D C 0.422 176.696 176.300 -0.042 0.000 1.150 168 D CA 0.539 54.515 54.000 -0.041 0.000 0.831 168 D CB 0.148 40.922 40.800 -0.042 0.000 0.981 168 D HN 0.133 nan 8.370 nan 0.000 0.500 169 S N 0.125 115.796 115.700 -0.048 0.000 3.561 169 S HA -0.154 4.316 4.470 0.000 0.000 0.318 169 S C 0.230 174.801 174.600 -0.050 0.000 1.181 169 S CA 0.704 58.877 58.200 -0.046 0.000 0.916 169 S CB -0.643 62.537 63.200 -0.034 0.000 0.966 169 S HN 0.219 nan 8.310 nan 0.000 0.550 170 K N 1.246 121.609 120.400 -0.062 0.000 2.206 170 K HA 0.434 4.754 4.320 0.000 0.000 0.264 170 K C 0.518 177.073 176.600 -0.076 0.000 0.967 170 K CA -0.798 55.452 56.287 -0.062 0.000 0.844 170 K CB 0.767 33.230 32.500 -0.061 0.000 1.099 170 K HN 0.138 nan 8.250 nan 0.000 0.441 171 I N 2.651 123.183 120.570 -0.064 0.000 2.948 171 I HA -0.091 4.079 4.170 0.000 0.000 0.303 171 I C 0.359 176.426 176.117 -0.083 0.000 1.224 171 I CA 0.406 61.666 61.300 -0.067 0.000 1.442 171 I CB -0.110 37.861 38.000 -0.048 0.000 1.328 171 I HN 0.139 nan 8.210 nan 0.000 0.578 172 V N 6.014 125.871 119.914 -0.094 0.000 2.525 172 V HA 0.236 4.356 4.120 0.000 0.000 0.299 172 V C -0.054 175.989 176.094 -0.085 0.000 1.034 172 V CA -1.037 61.194 62.300 -0.115 0.000 0.863 172 V CB 1.790 33.503 31.823 -0.183 0.000 0.999 172 V HN 0.610 nan 8.190 nan 0.000 0.423 173 Q N 2.921 122.681 119.800 -0.067 0.000 2.327 173 Q HA 0.301 4.641 4.340 0.000 0.000 0.254 173 Q C 0.895 176.875 176.000 -0.033 0.000 0.952 173 Q CA -0.486 55.294 55.803 -0.038 0.000 0.884 173 Q CB 1.317 30.039 28.738 -0.027 0.000 1.224 173 Q HN 0.545 nan 8.270 nan 0.000 0.422 174 L N 2.102 123.327 121.223 0.003 0.000 2.089 174 L HA -0.281 4.059 4.340 0.000 0.000 0.213 174 L C 2.168 179.059 176.870 0.035 0.000 1.079 174 L CA 2.362 57.226 54.840 0.041 0.000 0.758 174 L CB -1.326 40.784 42.059 0.084 0.000 0.891 174 L HN 0.781 nan 8.230 nan 0.000 0.433 175 S N -1.545 114.169 115.700 0.023 0.000 2.469 175 S HA -0.186 4.284 4.470 0.000 0.000 0.238 175 S C 1.625 176.226 174.600 0.001 0.000 0.998 175 S CA 1.141 59.354 58.200 0.022 0.000 0.957 175 S CB -0.504 62.704 63.200 0.013 0.000 0.764 175 S HN 0.606 nan 8.310 nan 0.000 0.514 176 E N 0.595 120.778 120.200 -0.029 0.000 2.442 176 E HA 0.199 4.549 4.350 0.000 0.000 0.195 176 E C -0.097 176.459 176.600 -0.072 0.000 1.030 176 E CA 0.204 56.570 56.400 -0.057 0.000 0.869 176 E CB -0.018 29.629 29.700 -0.088 0.000 0.857 176 E HN 0.645 nan 8.360 nan 0.000 0.505 177 I N 3.140 123.673 120.570 -0.062 0.000 2.268 177 I HA 0.132 4.302 4.170 0.000 0.000 0.290 177 I C -0.644 175.571 176.117 0.164 0.000 1.125 177 I CA -0.561 60.705 61.300 -0.057 0.000 1.236 177 I CB -0.387 37.397 38.000 -0.359 0.000 1.469 177 I HN 0.033 nan 8.210 nan 0.000 0.512 178 N N 3.566 122.300 118.700 0.056 0.000 2.494 178 N HA 0.369 5.109 4.740 0.000 0.000 0.270 178 N C 0.378 175.543 175.510 -0.574 0.000 1.285 178 N CA -1.003 52.029 53.050 -0.031 0.000 0.812 178 N CB 0.841 39.337 38.487 0.016 0.000 1.557 178 N HN 0.168 nan 8.380 nan 0.000 0.487 179 M N 0.517 119.639 119.600 -0.796 0.000 2.113 179 M HA -0.216 4.264 4.480 0.000 0.000 0.255 179 M C 0.492 176.573 176.300 -0.366 0.000 1.073 179 M CA 2.059 56.907 55.300 -0.754 0.000 1.091 179 M CB -0.759 31.683 32.600 -0.264 0.000 1.309 179 M HN 0.680 nan 8.290 nan 0.000 0.407 180 D N -0.909 119.370 120.400 -0.200 0.000 2.219 180 D HA -0.114 4.526 4.640 0.000 0.000 0.205 180 D C 1.054 177.297 176.300 -0.095 0.000 0.970 180 D CA 1.204 55.136 54.000 -0.113 0.000 0.851 180 D CB -0.590 40.171 40.800 -0.066 0.000 0.943 180 D HN 0.494 nan 8.370 nan 0.000 0.488 181 N N -0.119 118.515 118.700 -0.110 0.000 2.273 181 N HA 0.043 4.783 4.740 0.000 0.000 0.231 181 N C 0.856 176.339 175.510 -0.046 0.000 1.134 181 N CA -0.080 52.929 53.050 -0.068 0.000 0.856 181 N CB 0.377 38.828 38.487 -0.060 0.000 1.068 181 N HN -0.239 nan 8.380 nan 0.000 0.510 182 S N 0.953 116.622 115.700 -0.052 0.000 2.335 182 S HA 0.000 4.470 4.470 0.000 0.000 0.216 182 S C -0.837 173.919 174.600 0.260 0.000 1.032 182 S CA 0.999 59.279 58.200 0.133 0.000 1.000 182 S CB -0.935 62.280 63.200 0.025 0.000 0.928 182 S HN 0.392 nan 8.310 nan 0.000 0.434 183 P HA -0.036 nan 4.420 nan 0.000 0.220 183 P C 0.671 178.031 177.300 0.099 0.000 1.144 183 P CA 0.902 64.081 63.100 0.132 0.000 0.800 183 P CB -0.145 31.588 31.700 0.055 0.000 0.772 184 N N -1.115 117.614 118.700 0.048 0.000 2.467 184 N HA 0.033 4.773 4.740 0.000 0.000 0.184 184 N C 0.534 176.019 175.510 -0.042 0.000 1.106 184 N CA 0.512 53.562 53.050 0.000 0.000 0.892 184 N CB -0.017 38.457 38.487 -0.021 0.000 0.969 184 N HN 0.263 nan 8.380 nan 0.000 0.454 185 L N 0.210 121.393 121.223 -0.067 0.000 2.360 185 L HA 0.494 4.834 4.340 0.000 0.000 0.271 185 L C 0.359 177.075 176.870 -0.258 0.000 1.057 185 L CA -0.976 53.710 54.840 -0.256 0.000 0.803 185 L CB 1.271 43.011 42.059 -0.531 0.000 1.207 185 L HN -0.121 nan 8.230 nan 0.000 0.445 186 A N 2.036 124.685 122.820 -0.285 0.000 2.650 186 A HA 0.316 4.636 4.320 0.000 0.000 0.320 186 A C -0.987 176.482 177.584 -0.192 0.000 1.466 186 A CA -0.451 51.493 52.037 -0.155 0.000 1.099 186 A CB -0.577 18.360 19.000 -0.106 0.000 1.136 186 A HN 0.603 nan 8.150 nan 0.000 0.532 187 W N 3.005 124.297 121.300 -0.014 0.000 2.184 187 W HA 0.430 5.090 4.660 0.000 0.000 0.338 187 W C -1.492 175.022 176.519 -0.008 0.000 1.257 187 W CA -1.389 55.951 57.345 -0.008 0.000 1.243 187 W CB 0.392 29.856 29.460 0.006 0.000 1.122 187 W HN 0.464 nan 8.180 nan 0.000 0.585 188 P HA 0.306 nan 4.420 nan 0.000 0.276 188 P C -1.284 176.086 177.300 0.118 0.000 1.261 188 P CA -0.333 62.961 63.100 0.323 0.000 0.800 188 P CB 1.144 32.967 31.700 0.205 0.000 1.066 189 L N 0.775 122.072 121.223 0.124 0.000 2.331 189 L HA 0.383 4.723 4.340 0.000 0.000 0.275 189 L C 0.149 177.007 176.870 -0.021 0.000 1.022 189 L CA -0.626 54.174 54.840 -0.066 0.000 0.812 189 L CB 0.884 42.830 42.059 -0.188 0.000 1.257 189 L HN 0.239 nan 8.230 nan 0.000 0.435 190 I N 3.649 124.176 120.570 -0.071 0.000 2.362 190 I HA 0.360 4.530 4.170 0.000 0.000 0.289 190 I C -0.348 175.697 176.117 -0.120 0.000 0.994 190 I CA -0.544 60.703 61.300 -0.088 0.000 1.158 190 I CB 1.634 39.587 38.000 -0.079 0.000 1.315 190 I HN 0.116 nan 8.210 nan 0.000 0.451 191 V N 6.123 125.925 119.914 -0.187 0.000 2.394 191 V HA 0.430 4.550 4.120 0.000 0.000 0.282 191 V C 0.338 176.270 176.094 -0.271 0.000 1.031 191 V CA -0.383 61.771 62.300 -0.243 0.000 0.881 191 V CB 1.800 33.377 31.823 -0.410 0.000 0.982 191 V HN 0.761 nan 8.190 nan 0.000 0.451 192 T N 4.419 118.868 114.554 -0.173 0.000 2.794 192 T HA 0.811 5.161 4.350 0.000 0.000 0.280 192 T C -0.052 174.600 174.700 -0.079 0.000 0.987 192 T CA -0.239 61.787 62.100 -0.124 0.000 0.993 192 T CB 1.632 70.461 68.868 -0.065 0.000 0.939 192 T HN 0.996 nan 8.240 nan 0.000 0.449 193 A N 2.981 125.783 122.820 -0.030 0.000 2.593 193 A HA 0.884 5.204 4.320 0.000 0.000 0.290 193 A C -1.658 176.068 177.584 0.237 0.000 1.126 193 A CA -0.838 51.265 52.037 0.111 0.000 0.695 193 A CB 1.276 20.384 19.000 0.181 0.000 1.290 193 A HN 0.754 nan 8.150 nan 0.000 0.414 194 L N 0.896 122.290 121.223 0.285 0.000 2.346 194 L HA 0.557 4.897 4.340 0.000 0.000 0.276 194 L C 0.566 177.605 176.870 0.282 0.000 1.006 194 L CA -0.760 54.245 54.840 0.275 0.000 0.817 194 L CB 1.753 43.895 42.059 0.138 0.000 1.272 194 L HN 0.858 nan 8.230 nan 0.000 0.421 195 R N 1.619 122.232 120.500 0.189 0.000 2.538 195 R HA 0.295 4.635 4.340 0.000 0.000 0.282 195 R C 0.133 176.282 176.300 -0.253 0.000 1.009 195 R CA 0.176 56.047 56.100 -0.382 0.000 1.063 195 R CB 0.840 30.831 30.300 -0.515 0.000 0.945 195 R HN 0.832 nan 8.270 nan 0.000 0.414 196 A N 4.100 126.724 122.820 -0.328 0.000 2.896 196 A HA 0.285 4.605 4.320 0.000 0.000 0.232 196 A C -0.022 177.456 177.584 -0.177 0.000 1.809 196 A CA -0.169 51.760 52.037 -0.179 0.000 0.855 196 A CB 0.028 18.945 19.000 -0.137 0.000 1.773 196 A HN 0.997 nan 8.150 nan 0.000 0.644 197 N N 0.000 118.626 118.700 -0.124 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 197 N CB 0.000 38.413 38.487 -0.124 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667