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 1vra_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETANVLKLET GSVTSAKGFS AVGIHTGVKR KRKDLGAIVC EVPASSAAVY DATA SEQUENCE TLNKVQAAPL KVTQESIAVE GKLQAXIVNS GIANACTGKR GLDDAYTXRA DATA SEQUENCE VGAETFHIPE HYVAVTSTGV IGEFLPXDVI TNGIRQLKPE ATIEGAHAFN DATA SEQUENCE EAILTTDTVE KHTCYQTIVN GKTVTVGGVA KGSGXIHPNX A 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.599 176.600 -0.002 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 6 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 7 T N -0.882 113.672 114.554 -0.001 0.000 3.040 7 T HA 0.762 5.112 4.350 0.000 0.000 0.250 7 T C 0.434 175.136 174.700 0.003 0.000 1.058 7 T CA 0.312 62.413 62.100 0.001 0.000 0.988 7 T CB 0.925 69.793 68.868 0.001 0.000 0.993 7 T HN 0.420 nan 8.240 nan 0.000 0.519 8 A N 1.888 124.710 122.820 0.004 0.000 2.605 8 A HA 0.582 4.902 4.320 0.000 0.000 0.294 8 A C -0.746 176.845 177.584 0.011 0.000 1.062 8 A CA -1.216 50.826 52.037 0.008 0.000 0.682 8 A CB 0.759 19.765 19.000 0.009 0.000 1.278 8 A HN 0.444 nan 8.150 nan 0.000 0.410 9 N N 0.307 119.017 118.700 0.015 0.000 2.399 9 N HA 0.397 5.137 4.740 0.000 0.000 0.250 9 N C -0.682 174.848 175.510 0.033 0.000 1.272 9 N CA -0.208 52.855 53.050 0.022 0.000 0.928 9 N CB 1.075 39.576 38.487 0.024 0.000 1.158 9 N HN 0.291 nan 8.380 nan 0.000 0.463 10 V N 1.242 121.185 119.914 0.047 0.000 2.417 10 V HA 0.327 4.447 4.120 0.000 0.000 0.291 10 V C 0.054 176.229 176.094 0.134 0.000 1.024 10 V CA -0.853 61.496 62.300 0.083 0.000 0.861 10 V CB 1.424 33.278 31.823 0.051 0.000 0.985 10 V HN 0.549 nan 8.190 nan 0.000 0.436 11 L N 4.668 125.976 121.223 0.142 0.000 2.341 11 L HA 0.592 4.932 4.340 0.000 0.000 0.278 11 L C -0.061 176.837 176.870 0.047 0.000 1.005 11 L CA -0.686 54.211 54.840 0.095 0.000 0.818 11 L CB 1.748 43.829 42.059 0.037 0.000 1.259 11 L HN 0.678 nan 8.230 nan 0.000 0.418 12 K N 3.892 124.235 120.400 -0.094 0.000 2.276 12 K HA 0.336 4.656 4.320 0.000 0.000 0.283 12 K C -1.148 175.291 176.600 -0.269 0.000 1.044 12 K CA -0.601 55.400 56.287 -0.476 0.000 0.944 12 K CB 0.802 33.010 32.500 -0.487 0.000 1.012 12 K HN 0.406 nan 8.250 nan 0.000 0.472 13 L N 5.214 126.272 121.223 -0.275 0.000 2.283 13 L HA 0.160 4.500 4.340 0.000 0.000 0.281 13 L C 1.029 177.814 176.870 -0.142 0.000 1.033 13 L CA 0.148 54.898 54.840 -0.150 0.000 0.848 13 L CB 1.324 43.323 42.059 -0.100 0.000 1.226 13 L HN 0.716 nan 8.230 nan 0.000 0.429 14 E N 0.820 120.955 120.200 -0.108 0.000 2.204 14 E HA -0.122 4.228 4.350 0.000 0.000 0.194 14 E C 1.381 177.951 176.600 -0.051 0.000 0.989 14 E CA 1.500 57.851 56.400 -0.081 0.000 0.824 14 E CB 0.178 29.843 29.700 -0.057 0.000 0.756 14 E HN 0.737 nan 8.360 nan 0.000 0.477 15 T N -2.255 112.269 114.554 -0.051 0.000 3.122 15 T HA 0.273 4.623 4.350 0.000 0.000 0.250 15 T C 0.924 175.603 174.700 -0.035 0.000 1.067 15 T CA 0.075 62.148 62.100 -0.044 0.000 0.966 15 T CB 0.360 69.197 68.868 -0.052 0.000 1.002 15 T HN 0.017 nan 8.240 nan 0.000 0.542 16 G N 0.355 109.134 108.800 -0.035 0.000 2.599 16 G HA2 0.539 4.499 3.960 0.000 0.000 0.264 16 G HA3 0.539 4.499 3.960 0.000 0.000 0.264 16 G C -0.542 174.369 174.900 0.019 0.000 1.200 16 G CA -0.281 44.809 45.100 -0.016 0.000 0.896 16 G HN 0.415 nan 8.290 nan 0.000 0.536 17 S N -2.374 113.351 115.700 0.042 0.000 2.930 17 S HA 0.240 4.710 4.470 0.000 0.000 0.306 17 S C 1.439 176.062 174.600 0.038 0.000 1.238 17 S CA 0.411 58.674 58.200 0.104 0.000 1.000 17 S CB 0.481 63.804 63.200 0.205 0.000 1.342 17 S HN 1.254 nan 8.310 nan 0.000 0.575 18 V N 1.100 121.030 119.914 0.027 0.000 2.720 18 V HA 0.034 4.154 4.120 0.000 0.000 0.256 18 V C 1.918 177.954 176.094 -0.096 0.000 1.082 18 V CA 2.388 64.625 62.300 -0.105 0.000 1.101 18 V CB -2.016 29.714 31.823 -0.154 0.000 0.693 18 V HN 0.945 nan 8.190 nan 0.000 0.479 19 T N -2.937 111.620 114.554 0.006 0.000 3.129 19 T HA 0.092 4.442 4.350 0.000 0.000 0.251 19 T C 1.679 176.412 174.700 0.055 0.000 1.117 19 T CA 0.896 63.028 62.100 0.053 0.000 1.034 19 T CB -0.130 68.775 68.868 0.061 0.000 0.968 19 T HN 0.482 nan 8.240 nan 0.000 0.526 20 S N 1.511 117.227 115.700 0.027 0.000 2.461 20 S HA 0.392 4.862 4.470 0.000 0.000 0.228 20 S C 1.306 175.931 174.600 0.043 0.000 1.005 20 S CA 0.191 58.407 58.200 0.026 0.000 0.942 20 S CB -0.254 62.951 63.200 0.008 0.000 0.776 20 S HN 0.840 nan 8.310 nan 0.000 0.514 21 A N 2.051 124.902 122.820 0.053 0.000 2.401 21 A HA 0.343 4.663 4.320 0.000 0.000 0.259 21 A C 0.133 177.861 177.584 0.241 0.000 1.103 21 A CA -0.463 51.647 52.037 0.121 0.000 0.789 21 A CB 0.175 19.210 19.000 0.058 0.000 1.035 21 A HN 0.307 nan 8.150 nan 0.000 0.491 22 K N 0.932 121.429 120.400 0.162 0.000 2.472 22 K HA 0.315 4.635 4.320 0.000 0.000 0.280 22 K C 1.143 177.776 176.600 0.056 0.000 1.028 22 K CA 1.225 57.570 56.287 0.095 0.000 1.045 22 K CB 0.226 32.752 32.500 0.043 0.000 0.902 22 K HN 1.320 nan 8.250 nan 0.000 0.478 23 G N 2.737 111.501 108.800 -0.059 0.000 2.238 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 23 G C -0.343 174.289 174.900 -0.446 0.000 0.996 23 G CA -0.669 44.246 45.100 -0.309 0.000 0.632 23 G HN 0.462 nan 8.290 nan 0.000 0.503 24 F N 1.902 121.811 119.950 -0.068 0.000 2.443 24 F HA 0.781 5.309 4.527 0.000 0.000 0.335 24 F C 0.572 176.320 175.800 -0.087 0.000 1.104 24 F CA -0.559 57.385 58.000 -0.093 0.000 1.013 24 F CB 2.374 41.316 39.000 -0.098 0.000 1.136 24 F HN 0.033 nan 8.300 nan 0.000 0.470 25 S N 1.040 116.773 115.700 0.055 0.000 2.599 25 S HA 0.956 5.426 4.470 0.000 0.000 0.287 25 S C -1.023 173.555 174.600 -0.037 0.000 1.105 25 S CA -0.786 57.416 58.200 0.005 0.000 0.899 25 S CB 2.144 65.324 63.200 -0.033 0.000 1.100 25 S HN 0.828 nan 8.310 nan 0.000 0.482 26 A N 0.586 123.396 122.820 -0.016 0.000 2.609 26 A HA 0.936 5.256 4.320 0.000 0.000 0.291 26 A C -1.458 176.176 177.584 0.083 0.000 1.096 26 A CA -0.791 51.225 52.037 -0.035 0.000 0.684 26 A CB 1.480 20.427 19.000 -0.088 0.000 1.282 26 A HN 1.142 nan 8.150 nan 0.000 0.412 27 V N -0.768 119.247 119.914 0.170 0.000 3.225 27 V HA 0.861 4.981 4.120 0.000 0.000 0.293 27 V C -0.452 175.817 176.094 0.292 0.000 1.405 27 V CA 0.467 62.893 62.300 0.210 0.000 1.038 27 V CB 2.343 34.267 31.823 0.169 0.000 1.123 27 V HN 2.148 nan 8.190 nan 0.000 0.447 28 G N 3.651 112.579 108.800 0.214 0.000 2.682 28 G HA2 0.791 4.751 3.960 0.000 0.000 0.300 28 G HA3 0.791 4.751 3.960 0.000 0.000 0.300 28 G C -1.343 173.636 174.900 0.130 0.000 1.391 28 G CA -0.182 45.018 45.100 0.166 0.000 0.990 28 G HN 1.478 nan 8.290 nan 0.000 0.501 29 I N -1.656 118.984 120.570 0.116 0.000 3.174 29 I HA 0.721 4.891 4.170 0.000 0.000 0.313 29 I C -1.190 175.008 176.117 0.135 0.000 1.155 29 I CA -1.476 59.893 61.300 0.116 0.000 0.977 29 I CB 2.638 40.694 38.000 0.095 0.000 1.248 29 I HN 0.496 nan 8.210 nan 0.000 0.453 30 H N 1.528 120.618 119.070 0.032 0.000 2.597 30 H HA 0.409 4.965 4.556 0.000 0.000 0.303 30 H C 0.426 175.767 175.328 0.022 0.000 1.057 30 H CA 0.065 56.126 56.048 0.023 0.000 1.261 30 H CB 1.366 31.139 29.762 0.020 0.000 1.397 30 H HN 0.776 nan 8.280 nan 0.000 0.461 31 T N 0.592 114.956 114.554 -0.316 0.000 3.037 31 T HA 0.229 4.579 4.350 0.000 0.000 0.251 31 T C 1.531 175.993 174.700 -0.396 0.000 1.079 31 T CA 0.361 62.297 62.100 -0.273 0.000 1.067 31 T CB 0.162 68.963 68.868 -0.112 0.000 0.948 31 T HN 0.817 nan 8.240 nan 0.000 0.496 32 G N 0.350 108.761 108.800 -0.649 0.000 2.184 32 G HA2 -0.260 3.700 3.960 0.000 0.000 0.206 32 G HA3 -0.260 3.700 3.960 0.000 0.000 0.206 32 G C 0.821 175.665 174.900 -0.093 0.000 0.995 32 G CA 0.088 44.968 45.100 -0.367 0.000 0.651 32 G HN 0.448 nan 8.290 nan 0.000 0.511 33 V N 0.552 120.427 119.914 -0.064 0.000 2.358 33 V HA 0.064 4.184 4.120 0.000 0.000 0.246 33 V C 1.766 177.886 176.094 0.042 0.000 1.047 33 V CA 2.260 64.559 62.300 -0.001 0.000 1.035 33 V CB -0.265 31.558 31.823 -0.000 0.000 0.658 33 V HN 0.451 nan 8.190 nan 0.000 0.452 34 K N -0.640 119.815 120.400 0.092 0.000 2.098 34 K HA 0.484 4.804 4.320 0.000 0.000 0.257 34 K C 1.491 178.217 176.600 0.211 0.000 0.999 34 K CA 0.162 56.523 56.287 0.124 0.000 0.924 34 K CB 0.828 33.398 32.500 0.118 0.000 1.028 34 K HN 0.095 nan 8.250 nan 0.000 0.466 35 R N 1.155 121.724 120.500 0.116 0.000 2.075 35 R HA -0.117 4.223 4.340 0.000 0.000 0.232 35 R C 1.979 178.299 176.300 0.033 0.000 1.126 35 R CA 1.955 58.114 56.100 0.099 0.000 0.963 35 R CB -0.596 29.727 30.300 0.038 0.000 0.858 35 R HN 0.439 nan 8.270 nan 0.000 0.435 36 K N -1.542 118.803 120.400 -0.092 0.000 2.485 36 K HA 0.298 4.618 4.320 0.000 0.000 0.200 36 K C 0.779 177.129 176.600 -0.417 0.000 1.344 36 K CA 0.009 56.117 56.287 -0.297 0.000 0.948 36 K CB 0.383 32.798 32.500 -0.141 0.000 1.454 36 K HN 0.506 nan 8.250 nan 0.000 0.502 37 R N 1.690 122.091 120.500 -0.165 0.000 2.694 37 R HA 0.234 4.574 4.340 0.000 0.000 0.268 37 R C -0.114 176.193 176.300 0.012 0.000 1.061 37 R CA 0.048 56.097 56.100 -0.084 0.000 1.133 37 R CB 0.310 30.595 30.300 -0.026 0.000 1.020 37 R HN 0.141 nan 8.270 nan 0.000 0.475 38 K N 1.410 121.834 120.400 0.040 0.000 2.469 38 K HA -0.085 4.236 4.320 0.000 0.000 0.274 38 K C 0.105 176.757 176.600 0.087 0.000 0.983 38 K CA 0.691 57.047 56.287 0.114 0.000 0.974 38 K CB 0.317 32.859 32.500 0.071 0.000 0.913 38 K HN 0.645 nan 8.250 nan 0.000 0.493 39 D N 1.190 121.645 120.400 0.092 0.000 2.530 39 D HA 0.120 4.760 4.640 0.000 0.000 0.253 39 D C -0.733 175.576 176.300 0.016 0.000 1.338 39 D CA -0.346 53.679 54.000 0.042 0.000 0.806 39 D CB 0.077 40.916 40.800 0.064 0.000 1.160 39 D HN 0.169 nan 8.370 nan 0.000 0.514 40 L N 0.387 121.628 121.223 0.029 0.000 2.493 40 L HA 0.815 5.155 4.340 0.000 0.000 0.265 40 L C -0.818 176.104 176.870 0.087 0.000 0.954 40 L CA -0.035 54.833 54.840 0.046 0.000 0.844 40 L CB 2.083 44.173 42.059 0.052 0.000 1.302 40 L HN 0.152 nan 8.230 nan 0.000 0.405 41 G N 2.539 111.419 108.800 0.134 0.000 2.684 41 G HA2 0.909 4.870 3.960 0.000 0.000 0.290 41 G HA3 0.909 4.870 3.960 0.000 0.000 0.290 41 G C -2.111 173.077 174.900 0.480 0.000 1.425 41 G CA -0.183 45.099 45.100 0.303 0.000 0.822 41 G HN 0.997 nan 8.290 nan 0.000 0.482 42 A N -0.282 122.841 122.820 0.506 0.000 2.539 42 A HA 0.819 5.139 4.320 0.000 0.000 0.296 42 A C -1.199 176.280 177.584 -0.175 0.000 1.073 42 A CA -0.569 51.619 52.037 0.253 0.000 0.700 42 A CB 1.316 20.465 19.000 0.248 0.000 1.296 42 A HN 0.713 nan 8.150 nan 0.000 0.405 43 I N 1.696 122.009 120.570 -0.428 0.000 2.404 43 I HA 0.585 4.755 4.170 0.000 0.000 0.293 43 I C -0.308 175.651 176.117 -0.263 0.000 0.992 43 I CA -0.923 60.114 61.300 -0.438 0.000 1.149 43 I CB 1.936 39.611 38.000 -0.541 0.000 1.315 43 I HN 0.610 nan 8.210 nan 0.000 0.446 44 V N 2.973 122.746 119.914 -0.235 0.000 2.962 44 V HA 0.627 4.747 4.120 0.000 0.000 0.313 44 V C -0.943 175.026 176.094 -0.209 0.000 1.099 44 V CA -0.747 61.381 62.300 -0.287 0.000 0.971 44 V CB 1.659 33.160 31.823 -0.537 0.000 1.028 44 V HN 0.900 nan 8.190 nan 0.000 0.430 45 C N 3.554 122.679 119.300 -0.293 0.000 2.417 45 C HA 0.579 5.039 4.460 0.000 0.000 0.324 45 C C 1.555 176.337 174.990 -0.346 0.000 1.240 45 C CA 0.297 59.008 59.018 -0.513 0.000 1.632 45 C CB 1.301 28.636 27.740 -0.676 0.000 2.241 45 C HN 1.193 nan 8.230 nan 0.000 0.499 46 E N 3.064 123.066 120.200 -0.329 0.000 2.338 46 E HA -0.009 4.341 4.350 0.000 0.000 0.197 46 E C 0.393 176.896 176.600 -0.160 0.000 1.007 46 E CA 1.011 57.295 56.400 -0.194 0.000 0.849 46 E CB -0.074 29.534 29.700 -0.153 0.000 0.774 46 E HN 0.593 nan 8.360 nan 0.000 0.506 47 V N -3.083 116.702 119.914 -0.215 0.000 3.001 47 V HA 0.519 4.639 4.120 0.000 0.000 0.314 47 V C -2.942 173.025 176.094 -0.212 0.000 1.099 47 V CA -3.402 58.801 62.300 -0.163 0.000 0.989 47 V CB 1.639 33.380 31.823 -0.137 0.000 1.040 47 V HN -0.214 nan 8.190 nan 0.000 0.434 48 P HA 0.358 nan 4.420 nan 0.000 0.263 48 P C -0.566 176.576 177.300 -0.263 0.000 1.195 48 P CA 0.615 63.498 63.100 -0.363 0.000 0.762 48 P CB 0.472 31.950 31.700 -0.369 0.000 0.799 49 A N 3.330 125.995 122.820 -0.259 0.000 2.303 49 A HA 0.477 4.797 4.320 0.000 0.000 0.320 49 A C 0.180 177.710 177.584 -0.090 0.000 1.192 49 A CA -0.428 51.535 52.037 -0.123 0.000 0.821 49 A CB 0.494 19.471 19.000 -0.038 0.000 1.188 49 A HN 0.417 nan 8.150 nan 0.000 0.492 50 S N 1.617 117.291 115.700 -0.043 0.000 2.546 50 S HA 0.312 4.782 4.470 0.000 0.000 0.290 50 S C 0.447 175.045 174.600 -0.003 0.000 1.290 50 S CA 0.255 58.444 58.200 -0.019 0.000 1.069 50 S CB 0.151 63.349 63.200 -0.003 0.000 0.846 50 S HN 0.712 nan 8.310 nan 0.000 0.495 51 S N 1.511 117.212 115.700 0.002 0.000 2.548 51 S HA 0.834 5.304 4.470 0.000 0.000 0.286 51 S C -0.467 174.141 174.600 0.014 0.000 1.098 51 S CA -0.724 57.481 58.200 0.009 0.000 0.930 51 S CB 1.940 65.148 63.200 0.014 0.000 1.070 51 S HN 0.923 nan 8.310 nan 0.000 0.480 52 A N 1.181 124.000 122.820 -0.002 0.000 2.515 52 A HA 1.013 5.333 4.320 0.000 0.000 0.296 52 A C -1.023 176.529 177.584 -0.053 0.000 1.094 52 A CA -0.699 51.332 52.037 -0.010 0.000 0.718 52 A CB 1.596 20.586 19.000 -0.018 0.000 1.307 52 A HN 1.356 nan 8.150 nan 0.000 0.408 53 A N -0.144 122.625 122.820 -0.085 0.000 2.606 53 A HA 0.828 5.149 4.320 0.000 0.000 0.293 53 A C -0.766 176.605 177.584 -0.356 0.000 1.082 53 A CA 0.042 51.917 52.037 -0.270 0.000 0.685 53 A CB 1.090 19.867 19.000 -0.372 0.000 1.284 53 A HN 2.329 nan 8.150 nan 0.000 0.408 54 V N -1.760 117.839 119.914 -0.525 0.000 3.040 54 V HA 0.965 5.085 4.120 0.000 0.000 0.312 54 V C -1.288 174.445 176.094 -0.600 0.000 1.115 54 V CA -1.004 61.063 62.300 -0.389 0.000 0.998 54 V CB 1.385 33.118 31.823 -0.151 0.000 1.042 54 V HN 0.966 nan 8.190 nan 0.000 0.433 55 Y N -0.646 119.654 120.300 -0.001 0.000 2.534 55 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 55 Y C 0.571 176.470 175.900 -0.002 0.000 1.031 55 Y CA -0.670 57.430 58.100 -0.000 0.000 1.022 55 Y CB 1.972 40.434 38.460 0.003 0.000 1.292 55 Y HN 0.865 nan 8.280 nan 0.000 0.459 56 T N 2.197 116.845 114.554 0.156 0.000 2.933 56 T HA 0.056 4.406 4.350 0.000 0.000 0.306 56 T C 0.785 175.537 174.700 0.085 0.000 1.045 56 T CA 0.366 62.520 62.100 0.089 0.000 1.143 56 T CB 0.129 69.037 68.868 0.065 0.000 1.003 56 T HN 0.663 nan 8.240 nan 0.000 0.540 57 L N 4.120 125.379 121.223 0.061 0.000 2.591 57 L HA 0.181 4.521 4.340 0.000 0.000 0.228 57 L C 1.551 178.443 176.870 0.036 0.000 1.133 57 L CA -0.302 54.566 54.840 0.047 0.000 0.880 57 L CB -0.326 41.757 42.059 0.041 0.000 1.033 57 L HN 0.619 nan 8.230 nan 0.000 0.450 58 N N 1.741 120.463 118.700 0.037 0.000 2.357 58 N HA -0.098 4.642 4.740 0.000 0.000 0.257 58 N C 0.808 176.329 175.510 0.018 0.000 1.250 58 N CA 0.642 53.709 53.050 0.028 0.000 0.862 58 N CB 0.864 39.368 38.487 0.027 0.000 1.066 58 N HN 0.174 nan 8.380 nan 0.000 0.468 59 K N 1.367 121.775 120.400 0.013 0.000 2.365 59 K HA 0.022 4.342 4.320 0.000 0.000 0.199 59 K C 0.001 176.603 176.600 0.002 0.000 1.045 59 K CA 0.537 56.828 56.287 0.006 0.000 0.962 59 K CB 0.340 32.843 32.500 0.005 0.000 0.759 59 K HN 0.310 nan 8.250 nan 0.000 0.469 60 V N 2.486 122.402 119.914 0.003 0.000 2.334 60 V HA 0.146 4.266 4.120 0.000 0.000 0.267 60 V C -0.231 175.863 176.094 0.000 0.000 1.040 60 V CA -0.355 61.944 62.300 -0.001 0.000 0.866 60 V CB 0.994 32.815 31.823 -0.004 0.000 1.019 60 V HN 0.152 nan 8.190 nan 0.000 0.468 61 Q N 2.694 122.492 119.800 -0.004 0.000 2.337 61 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 61 Q C -0.250 175.744 176.000 -0.010 0.000 1.043 61 Q CA -0.656 55.146 55.803 -0.003 0.000 0.794 61 Q CB 2.598 31.329 28.738 -0.011 0.000 1.281 61 Q HN 0.848 nan 8.270 nan 0.000 0.446 62 A N 1.721 124.538 122.820 -0.005 0.000 2.462 62 A HA 0.377 4.697 4.320 0.000 0.000 0.243 62 A C 1.141 178.711 177.584 -0.024 0.000 1.076 62 A CA 0.744 52.774 52.037 -0.012 0.000 0.773 62 A CB 0.399 19.396 19.000 -0.004 0.000 1.010 62 A HN 0.983 nan 8.150 nan 0.000 0.493 63 A N 3.869 126.670 122.820 -0.032 0.000 1.915 63 A HA -0.145 4.175 4.320 0.000 0.000 0.220 63 A C 0.113 177.641 177.584 -0.095 0.000 1.198 63 A CA 2.201 54.200 52.037 -0.064 0.000 0.647 63 A CB -1.661 17.302 19.000 -0.060 0.000 0.825 63 A HN 0.703 nan 8.150 nan 0.000 0.456 64 P HA -0.097 nan 4.420 nan 0.000 0.222 64 P C 1.249 178.539 177.300 -0.016 0.000 1.147 64 P CA 0.746 63.814 63.100 -0.053 0.000 0.790 64 P CB -0.143 31.554 31.700 -0.005 0.000 0.780 65 L N 0.626 121.851 121.223 0.002 0.000 2.046 65 L HA -0.113 4.227 4.340 0.000 0.000 0.208 65 L C 2.802 179.600 176.870 -0.119 0.000 1.077 65 L CA 1.901 56.759 54.840 0.029 0.000 0.747 65 L CB -1.392 40.694 42.059 0.043 0.000 0.896 65 L HN -0.054 nan 8.230 nan 0.000 0.432 66 K N -0.481 119.838 120.400 -0.135 0.000 2.057 66 K HA -0.147 4.173 4.320 0.000 0.000 0.207 66 K C 2.013 178.552 176.600 -0.101 0.000 1.049 66 K CA 1.488 57.688 56.287 -0.144 0.000 0.931 66 K CB -0.038 32.398 32.500 -0.108 0.000 0.714 66 K HN 0.133 nan 8.250 nan 0.000 0.440 67 V N 0.955 120.789 119.914 -0.135 0.000 2.343 67 V HA -0.229 3.891 4.120 0.000 0.000 0.247 67 V C 2.220 178.329 176.094 0.025 0.000 1.051 67 V CA 2.271 64.500 62.300 -0.118 0.000 1.036 67 V CB -0.629 31.030 31.823 -0.273 0.000 0.654 67 V HN 0.464 nan 8.190 nan 0.000 0.451 68 T N -0.482 114.101 114.554 0.049 0.000 2.746 68 T HA -0.263 4.087 4.350 0.000 0.000 0.267 68 T C 1.954 176.745 174.700 0.152 0.000 1.039 68 T CA 1.760 63.940 62.100 0.134 0.000 1.142 68 T CB -0.258 68.732 68.868 0.205 0.000 0.866 68 T HN 0.562 nan 8.240 nan 0.000 0.444 69 Q N 0.618 120.456 119.800 0.064 0.000 2.096 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 69 Q C 2.398 178.434 176.000 0.059 0.000 0.982 69 Q CA 1.458 57.272 55.803 0.019 0.000 0.850 69 Q CB -0.159 28.439 28.738 -0.233 0.000 0.901 69 Q HN 0.623 nan 8.270 nan 0.000 0.422 70 E N 0.113 120.349 120.200 0.060 0.000 2.077 70 E HA -0.147 4.203 4.350 0.000 0.000 0.193 70 E C 2.193 178.870 176.600 0.129 0.000 0.989 70 E CA 1.138 57.595 56.400 0.094 0.000 0.800 70 E CB 0.018 29.800 29.700 0.136 0.000 0.746 70 E HN 0.171 nan 8.360 nan 0.000 0.452 71 S N 0.957 116.754 115.700 0.161 0.000 2.353 71 S HA -0.149 4.321 4.470 0.000 0.000 0.222 71 S C 2.052 176.781 174.600 0.215 0.000 1.035 71 S CA 0.975 59.302 58.200 0.211 0.000 1.025 71 S CB -0.215 63.109 63.200 0.206 0.000 0.902 71 S HN 0.207 nan 8.310 nan 0.000 0.440 72 I N 1.670 122.346 120.570 0.177 0.000 2.361 72 I HA -0.180 3.991 4.170 0.000 0.000 0.251 72 I C 2.530 178.727 176.117 0.134 0.000 1.133 72 I CA 0.906 62.302 61.300 0.160 0.000 1.413 72 I CB -0.429 37.663 38.000 0.153 0.000 1.073 72 I HN 0.255 nan 8.210 nan 0.000 0.424 73 A N 0.410 123.296 122.820 0.110 0.000 2.067 73 A HA -0.095 4.225 4.320 0.000 0.000 0.219 73 A C 2.386 180.004 177.584 0.056 0.000 1.158 73 A CA 1.245 53.326 52.037 0.074 0.000 0.661 73 A CB -0.641 18.391 19.000 0.053 0.000 0.801 73 A HN 0.253 nan 8.150 nan 0.000 0.452 74 V N -0.305 119.645 119.914 0.060 0.000 2.244 74 V HA -0.189 3.931 4.120 0.000 0.000 0.244 74 V C 1.968 178.072 176.094 0.016 0.000 1.042 74 V CA 2.233 64.515 62.300 -0.030 0.000 1.006 74 V CB -0.546 31.138 31.823 -0.231 0.000 0.641 74 V HN 0.664 nan 8.190 nan 0.000 0.446 75 E N -1.295 118.990 120.200 0.142 0.000 2.641 75 E HA 0.297 4.647 4.350 0.000 0.000 0.224 75 E C 1.283 177.962 176.600 0.132 0.000 0.951 75 E CA 0.542 57.040 56.400 0.164 0.000 1.102 75 E CB 1.188 31.075 29.700 0.312 0.000 1.091 75 E HN 0.600 nan 8.360 nan 0.000 0.507 76 G N 2.538 111.411 108.800 0.123 0.000 2.198 76 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 76 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 76 G C -0.046 174.885 174.900 0.051 0.000 1.025 76 G CA 0.794 45.943 45.100 0.082 0.000 0.769 76 G HN 0.105 nan 8.290 nan 0.000 0.507 77 K N -0.935 119.499 120.400 0.057 0.000 2.464 77 K HA 0.790 5.110 4.320 0.000 0.000 0.253 77 K C -0.356 176.135 176.600 -0.182 0.000 0.933 77 K CA -0.823 55.398 56.287 -0.109 0.000 0.801 77 K CB 2.159 34.525 32.500 -0.223 0.000 1.271 77 K HN 0.123 nan 8.250 nan 0.000 0.430 78 L N 1.437 122.503 121.223 -0.262 0.000 2.376 78 L HA 0.392 4.732 4.340 0.000 0.000 0.258 78 L C 0.363 177.064 176.870 -0.282 0.000 1.013 78 L CA -0.580 54.141 54.840 -0.199 0.000 0.822 78 L CB 2.344 44.387 42.059 -0.026 0.000 1.388 78 L HN 0.659 nan 8.230 nan 0.000 0.413 79 Q N 0.540 120.242 119.800 -0.164 0.000 2.211 79 Q HA 0.455 4.795 4.340 0.000 0.000 0.242 79 Q C -0.233 175.702 176.000 -0.109 0.000 0.825 79 Q CA 0.007 55.728 55.803 -0.137 0.000 0.951 79 Q CB 2.208 30.899 28.738 -0.078 0.000 1.130 79 Q HN 0.723 nan 8.270 nan 0.000 0.496 83 V N 5.164 125.205 119.914 0.212 0.000 2.686 83 V HA 0.541 4.661 4.120 0.000 0.000 0.306 83 V C -0.757 175.367 176.094 0.050 0.000 1.065 83 V CA -0.693 61.674 62.300 0.111 0.000 0.894 83 V CB 2.221 34.082 31.823 0.064 0.000 1.004 83 V HN 0.831 nan 8.190 nan 0.000 0.424 84 N N 2.256 120.972 118.700 0.028 0.000 2.384 84 N HA 0.670 5.410 4.740 0.000 0.000 0.301 84 N C -0.783 174.718 175.510 -0.014 0.000 1.133 84 N CA -0.432 52.623 53.050 0.009 0.000 0.853 84 N CB 2.493 40.993 38.487 0.022 0.000 1.241 84 N HN 0.689 nan 8.380 nan 0.000 0.502 85 S N -1.409 114.279 115.700 -0.021 0.000 2.599 85 S HA 0.805 5.275 4.470 0.000 0.000 0.294 85 S C 0.690 175.284 174.600 -0.009 0.000 1.094 85 S CA 0.027 58.211 58.200 -0.026 0.000 0.931 85 S CB 1.670 64.840 63.200 -0.050 0.000 1.093 85 S HN 1.213 nan 8.310 nan 0.000 0.488 86 G N 0.645 109.439 108.800 -0.010 0.000 2.376 86 G HA2 -0.127 3.833 3.960 0.000 0.000 0.208 86 G HA3 -0.127 3.833 3.960 0.000 0.000 0.208 86 G C -0.262 174.634 174.900 -0.007 0.000 1.032 86 G CA -0.066 45.032 45.100 -0.003 0.000 0.641 86 G HN 0.920 nan 8.290 nan 0.000 0.503 87 I N 0.946 121.512 120.570 -0.007 0.000 2.512 87 I HA 0.583 4.753 4.170 0.000 0.000 0.287 87 I C 1.148 177.257 176.117 -0.014 0.000 1.069 87 I CA -0.333 60.959 61.300 -0.012 0.000 1.056 87 I CB 2.044 40.044 38.000 -0.001 0.000 1.229 87 I HN 0.171 nan 8.210 nan 0.000 0.429 88 A N 4.445 127.250 122.820 -0.025 0.000 2.119 88 A HA -0.061 4.259 4.320 0.000 0.000 0.216 88 A C 1.231 178.803 177.584 -0.019 0.000 1.152 88 A CA 0.734 52.758 52.037 -0.022 0.000 0.708 88 A CB -0.401 18.582 19.000 -0.028 0.000 0.805 88 A HN 0.910 nan 8.150 nan 0.000 0.460 89 N N -1.582 117.103 118.700 -0.025 0.000 2.714 89 N HA -0.175 4.565 4.740 0.000 0.000 0.252 89 N C -0.320 175.171 175.510 -0.031 0.000 1.014 89 N CA 0.872 53.910 53.050 -0.019 0.000 0.735 89 N CB -1.460 37.033 38.487 0.010 0.000 0.924 89 N HN 0.794 nan 8.380 nan 0.000 0.540 90 A N -0.147 122.639 122.820 -0.057 0.000 2.350 90 A HA 0.651 4.971 4.320 0.000 0.000 0.324 90 A C 1.193 178.729 177.584 -0.081 0.000 1.118 90 A CA 0.110 52.116 52.037 -0.052 0.000 0.783 90 A CB 1.057 20.034 19.000 -0.039 0.000 1.236 90 A HN 1.027 nan 8.150 nan 0.000 0.457 91 C N 1.140 120.405 119.300 -0.059 0.000 4.365 91 C HA -0.140 4.321 4.460 0.000 0.000 0.299 91 C C 1.435 176.364 174.990 -0.101 0.000 1.409 91 C CA 1.336 60.315 59.018 -0.064 0.000 2.007 91 C CB -3.187 24.510 27.740 -0.070 0.000 1.264 91 C HN 1.215 nan 8.230 nan 0.000 0.777 92 T N -2.632 111.882 114.554 -0.065 0.000 3.085 92 T HA 0.483 4.833 4.350 0.000 0.000 0.264 92 T C 1.263 176.071 174.700 0.179 0.000 1.019 92 T CA 1.008 63.094 62.100 -0.023 0.000 0.910 92 T CB 0.590 69.448 68.868 -0.017 0.000 1.059 92 T HN 2.183 nan 8.240 nan 0.000 0.542 93 G N 2.702 111.558 108.800 0.093 0.000 2.574 93 G HA2 -0.399 3.561 3.960 0.000 0.000 0.282 93 G HA3 -0.399 3.561 3.960 0.000 0.000 0.282 93 G C 0.715 175.675 174.900 0.100 0.000 1.257 93 G CA 0.551 45.708 45.100 0.095 0.000 0.956 93 G HN 0.538 nan 8.290 nan 0.000 0.560 94 K N 0.465 120.919 120.400 0.090 0.000 2.057 94 K HA -0.029 4.291 4.320 0.000 0.000 0.207 94 K C 2.583 179.235 176.600 0.087 0.000 1.049 94 K CA 2.329 58.664 56.287 0.080 0.000 0.931 94 K CB -0.491 32.045 32.500 0.060 0.000 0.714 94 K HN 0.551 nan 8.250 nan 0.000 0.440 95 R N -0.573 119.982 120.500 0.090 0.000 2.091 95 R HA -0.091 4.249 4.340 0.000 0.000 0.238 95 R C 2.193 178.566 176.300 0.122 0.000 1.136 95 R CA 1.910 58.045 56.100 0.058 0.000 0.959 95 R CB -0.854 29.407 30.300 -0.065 0.000 0.856 95 R HN 0.362 nan 8.270 nan 0.000 0.437 96 G N 1.121 110.043 108.800 0.203 0.000 2.422 96 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 96 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 96 G C 1.286 176.224 174.900 0.063 0.000 1.146 96 G CA 0.696 45.891 45.100 0.158 0.000 0.769 96 G HN 0.309 nan 8.290 nan 0.000 0.547 97 L N 1.014 122.265 121.223 0.046 0.000 2.027 97 L HA 0.003 4.343 4.340 0.000 0.000 0.206 97 L C 2.188 179.083 176.870 0.041 0.000 1.074 97 L CA 2.079 56.908 54.840 -0.019 0.000 0.745 97 L CB -0.579 41.499 42.059 0.032 0.000 0.898 97 L HN 0.086 nan 8.230 nan 0.000 0.433 98 D N -0.124 120.361 120.400 0.141 0.000 2.133 98 D HA -0.205 4.435 4.640 0.000 0.000 0.195 98 D C 1.800 178.182 176.300 0.137 0.000 0.997 98 D CA 1.564 55.676 54.000 0.187 0.000 0.840 98 D CB -0.281 40.585 40.800 0.110 0.000 0.947 98 D HN 0.407 nan 8.370 nan 0.000 0.452 99 D N 0.335 120.784 120.400 0.083 0.000 2.117 99 D HA -0.099 4.541 4.640 0.000 0.000 0.197 99 D C 2.031 178.359 176.300 0.047 0.000 0.987 99 D CA 1.332 55.372 54.000 0.067 0.000 0.829 99 D CB -0.343 40.502 40.800 0.076 0.000 0.961 99 D HN 0.165 nan 8.370 nan 0.000 0.460 100 A N 0.121 122.936 122.820 -0.009 0.000 1.902 100 A HA -0.204 4.116 4.320 0.000 0.000 0.217 100 A C 2.016 179.573 177.584 -0.046 0.000 1.181 100 A CA 1.087 53.084 52.037 -0.066 0.000 0.623 100 A CB -0.988 17.911 19.000 -0.167 0.000 0.818 100 A HN 0.204 nan 8.150 nan 0.000 0.443 101 Y N 1.187 121.513 120.300 0.043 0.000 2.224 101 Y HA -0.084 4.466 4.550 0.000 0.000 0.289 101 Y C 1.965 177.886 175.900 0.035 0.000 1.146 101 Y CA 0.923 59.047 58.100 0.038 0.000 1.182 101 Y CB -1.317 37.161 38.460 0.030 0.000 0.983 101 Y HN 0.149 nan 8.280 nan 0.000 0.524 105 A N 1.006 123.886 122.820 0.101 0.000 1.902 105 A HA -0.007 4.314 4.320 0.000 0.000 0.217 105 A C 1.834 179.441 177.584 0.039 0.000 1.181 105 A CA 1.804 53.882 52.037 0.067 0.000 0.623 105 A CB -0.388 18.648 19.000 0.060 0.000 0.818 105 A HN 0.128 nan 8.150 nan 0.000 0.443 106 V N -0.243 119.690 119.914 0.032 0.000 2.548 106 V HA -0.107 4.013 4.120 0.000 0.000 0.249 106 V C 2.750 178.822 176.094 -0.038 0.000 1.055 106 V CA 1.666 63.964 62.300 -0.003 0.000 1.065 106 V CB -1.205 30.615 31.823 -0.004 0.000 0.681 106 V HN 0.607 nan 8.190 nan 0.000 0.462 107 G N -0.159 108.644 108.800 0.004 0.000 2.418 107 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 107 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 107 G C 1.774 176.699 174.900 0.043 0.000 1.158 107 G CA 0.993 46.098 45.100 0.008 0.000 0.771 107 G HN 0.580 nan 8.290 nan 0.000 0.545 108 A N 0.884 123.751 122.820 0.078 0.000 1.902 108 A HA -0.021 4.299 4.320 0.000 0.000 0.217 108 A C 2.150 179.755 177.584 0.035 0.000 1.181 108 A CA 1.960 54.044 52.037 0.077 0.000 0.623 108 A CB -0.399 18.626 19.000 0.042 0.000 0.818 108 A HN 0.456 nan 8.150 nan 0.000 0.443 109 E N -0.875 119.327 120.200 0.003 0.000 2.051 109 E HA -0.138 4.212 4.350 0.000 0.000 0.192 109 E C 2.108 178.693 176.600 -0.026 0.000 0.991 109 E CA 1.702 58.105 56.400 0.005 0.000 0.799 109 E CB -0.317 29.377 29.700 -0.010 0.000 0.748 109 E HN 0.596 nan 8.360 nan 0.000 0.449 110 T N 0.474 114.930 114.554 -0.164 0.000 2.746 110 T HA -0.118 4.232 4.350 0.000 0.000 0.267 110 T C 1.124 175.640 174.700 -0.307 0.000 1.039 110 T CA 1.060 62.954 62.100 -0.344 0.000 1.142 110 T CB -0.179 68.293 68.868 -0.660 0.000 0.866 110 T HN 0.074 nan 8.240 nan 0.000 0.444 111 F N -0.075 119.920 119.950 0.075 0.000 2.727 111 F HA 0.330 4.857 4.527 0.000 0.000 0.302 111 F C 0.886 176.763 175.800 0.127 0.000 1.097 111 F CA -0.852 57.197 58.000 0.081 0.000 1.330 111 F CB -0.964 38.070 39.000 0.058 0.000 1.084 111 F HN 0.227 nan 8.300 nan 0.000 0.578 112 H N 0.940 120.083 119.070 0.122 0.000 2.672 112 H HA -0.174 4.382 4.556 0.000 0.000 0.325 112 H C -0.425 174.950 175.328 0.078 0.000 1.158 112 H CA 0.219 56.311 56.048 0.072 0.000 1.134 112 H CB -1.235 28.559 29.762 0.055 0.000 1.553 112 H HN 0.388 nan 8.280 nan 0.000 0.419 113 I N -2.314 118.231 120.570 -0.042 0.000 3.095 113 I HA 0.678 4.848 4.170 0.000 0.000 0.310 113 I C -2.441 173.588 176.117 -0.147 0.000 1.196 113 I CA -2.980 58.280 61.300 -0.068 0.000 0.985 113 I CB 2.172 40.227 38.000 0.093 0.000 1.250 113 I HN -0.107 nan 8.210 nan 0.000 0.446 114 P HA 0.125 nan 4.420 nan 0.000 0.267 114 P C 0.095 177.258 177.300 -0.228 0.000 1.200 114 P CA 0.048 62.925 63.100 -0.372 0.000 0.772 114 P CB 0.606 31.780 31.700 -0.876 0.000 0.855 115 E N 1.240 121.390 120.200 -0.084 0.000 2.118 115 E HA -0.266 4.084 4.350 0.000 0.000 0.195 115 E C 1.603 178.252 176.600 0.081 0.000 0.992 115 E CA 1.137 57.555 56.400 0.030 0.000 0.804 115 E CB -0.308 29.433 29.700 0.068 0.000 0.741 115 E HN 0.678 nan 8.360 nan 0.000 0.458 116 H N -1.194 117.887 119.070 0.019 0.000 2.559 116 H HA -0.075 4.481 4.556 0.000 0.000 0.273 116 H C 0.676 176.160 175.328 0.260 0.000 1.000 116 H CA 0.632 56.736 56.048 0.094 0.000 1.195 116 H CB -0.052 29.740 29.762 0.050 0.000 1.368 116 H HN 0.212 nan 8.280 nan 0.000 0.592 117 Y N 1.278 121.435 120.300 -0.238 0.000 2.461 117 Y HA 0.273 4.823 4.550 0.000 0.000 0.277 117 Y C 0.516 176.405 175.900 -0.018 0.000 1.182 117 Y CA -0.811 57.208 58.100 -0.135 0.000 1.276 117 Y CB 0.332 38.671 38.460 -0.202 0.000 1.087 117 Y HN -0.007 nan 8.280 nan 0.000 0.519 118 V N 0.680 120.701 119.914 0.178 0.000 2.409 118 V HA 0.737 4.857 4.120 0.000 0.000 0.291 118 V C 0.106 176.291 176.094 0.151 0.000 1.020 118 V CA -1.247 61.149 62.300 0.160 0.000 0.848 118 V CB 1.070 32.993 31.823 0.166 0.000 0.990 118 V HN 0.149 nan 8.190 nan 0.000 0.430 119 A N 4.801 127.700 122.820 0.133 0.000 2.306 119 A HA 0.971 5.291 4.320 0.000 0.000 0.330 119 A C -0.442 177.216 177.584 0.123 0.000 1.146 119 A CA -0.551 51.562 52.037 0.126 0.000 0.827 119 A CB 1.751 20.820 19.000 0.115 0.000 1.178 119 A HN 1.486 nan 8.150 nan 0.000 0.490 120 V N -1.311 118.668 119.914 0.108 0.000 2.841 120 V HA 0.947 5.067 4.120 0.000 0.000 0.310 120 V C -0.460 175.684 176.094 0.083 0.000 1.090 120 V CA -0.088 62.271 62.300 0.099 0.000 0.930 120 V CB 1.195 33.065 31.823 0.078 0.000 1.014 120 V HN 1.203 nan 8.190 nan 0.000 0.425 121 T N 1.705 116.308 114.554 0.082 0.000 2.731 121 T HA 0.777 5.127 4.350 0.000 0.000 0.300 121 T C -0.941 173.785 174.700 0.045 0.000 1.283 121 T CA -0.053 62.084 62.100 0.061 0.000 1.005 121 T CB 2.127 71.036 68.868 0.069 0.000 1.420 121 T HN 1.166 nan 8.240 nan 0.000 0.503 122 S N 0.277 115.993 115.700 0.027 0.000 2.588 122 S HA 0.822 5.292 4.470 0.000 0.000 0.275 122 S C -1.328 173.273 174.600 0.001 0.000 1.130 122 S CA -0.681 57.526 58.200 0.012 0.000 0.855 122 S CB 1.976 65.182 63.200 0.010 0.000 1.116 122 S HN 0.874 nan 8.310 nan 0.000 0.472 123 T N 0.236 114.784 114.554 -0.010 0.000 3.041 123 T HA 0.716 5.066 4.350 0.000 0.000 0.321 123 T C -0.136 174.552 174.700 -0.020 0.000 1.184 123 T CA 0.613 62.703 62.100 -0.017 0.000 1.050 123 T CB 0.896 69.749 68.868 -0.025 0.000 1.159 123 T HN 1.381 nan 8.240 nan 0.000 0.469 124 G N 2.133 110.921 108.800 -0.019 0.000 2.384 124 G HA2 0.204 4.164 3.960 0.000 0.000 0.150 124 G HA3 0.204 4.164 3.960 0.000 0.000 0.150 124 G C -1.039 173.847 174.900 -0.023 0.000 1.269 124 G CA -0.067 45.021 45.100 -0.020 0.000 1.094 124 G HN 1.060 nan 8.290 nan 0.000 0.467 125 V N 1.870 121.769 119.914 -0.025 0.000 2.585 125 V HA 0.291 4.411 4.120 0.000 0.000 0.296 125 V C 0.991 177.055 176.094 -0.050 0.000 1.035 125 V CA 0.249 62.529 62.300 -0.034 0.000 1.084 125 V CB 0.678 32.482 31.823 -0.032 0.000 0.953 125 V HN 0.495 nan 8.190 nan 0.000 0.483 126 I N 4.316 124.853 120.570 -0.054 0.000 2.474 126 I HA 0.461 4.631 4.170 0.000 0.000 0.287 126 I C 1.429 177.482 176.117 -0.108 0.000 1.048 126 I CA 1.111 62.368 61.300 -0.071 0.000 1.383 126 I CB 0.849 38.817 38.000 -0.054 0.000 1.412 126 I HN 0.899 nan 8.210 nan 0.000 0.531 127 G N 4.160 112.863 108.800 -0.160 0.000 2.268 127 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 127 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 127 G C 0.283 174.953 174.900 -0.383 0.000 1.010 127 G CA 0.011 44.965 45.100 -0.244 0.000 0.618 127 G HN 0.665 nan 8.290 nan 0.000 0.516 128 E N 0.347 120.387 120.200 -0.266 0.000 2.338 128 E HA 0.508 4.858 4.350 0.000 0.000 0.272 128 E C -0.271 176.160 176.600 -0.281 0.000 1.029 128 E CA -0.823 55.435 56.400 -0.237 0.000 0.872 128 E CB 0.171 29.817 29.700 -0.090 0.000 1.015 128 E HN 0.133 nan 8.360 nan 0.000 0.417 129 F N 3.202 123.153 119.950 0.002 0.000 2.389 129 F HA 0.196 4.723 4.527 0.000 0.000 0.337 129 F C 0.530 176.331 175.800 0.001 0.000 1.112 129 F CA -0.465 57.536 58.000 0.002 0.000 1.192 129 F CB 0.457 39.459 39.000 0.003 0.000 1.185 129 F HN 0.334 nan 8.300 nan 0.000 0.552 130 L N 4.766 126.113 121.223 0.207 0.000 2.456 130 L HA 0.190 4.530 4.340 0.000 0.000 0.272 130 L C -1.629 175.301 176.870 0.099 0.000 1.189 130 L CA -1.597 53.310 54.840 0.112 0.000 0.846 130 L CB -0.073 42.038 42.059 0.086 0.000 1.111 130 L HN 0.476 nan 8.230 nan 0.000 0.475 134 V N 2.264 122.176 119.914 -0.004 0.000 2.295 134 V HA -0.161 3.959 4.120 0.000 0.000 0.246 134 V C 2.390 178.479 176.094 -0.010 0.000 1.049 134 V CA 1.251 63.543 62.300 -0.013 0.000 1.024 134 V CB -0.278 31.533 31.823 -0.019 0.000 0.648 134 V HN 0.251 nan 8.190 nan 0.000 0.447 135 I N 1.184 121.755 120.570 0.002 0.000 2.202 135 I HA -0.196 3.974 4.170 0.000 0.000 0.242 135 I C 2.835 178.957 176.117 0.008 0.000 1.091 135 I CA 2.406 63.712 61.300 0.010 0.000 1.368 135 I CB -1.747 36.266 38.000 0.022 0.000 1.058 135 I HN 0.548 nan 8.210 nan 0.000 0.410 136 T N -0.874 113.684 114.554 0.006 0.000 2.777 136 T HA -0.195 4.155 4.350 0.000 0.000 0.266 136 T C 1.701 176.395 174.700 -0.011 0.000 1.040 136 T CA 1.685 63.785 62.100 0.000 0.000 1.141 136 T CB -0.793 68.077 68.868 0.002 0.000 0.868 136 T HN 0.241 nan 8.240 nan 0.000 0.444 137 N N 2.028 120.722 118.700 -0.011 0.000 2.120 137 N HA 0.009 4.749 4.740 0.000 0.000 0.188 137 N C 2.210 177.711 175.510 -0.015 0.000 1.024 137 N CA 1.741 54.782 53.050 -0.015 0.000 0.852 137 N CB -0.940 37.539 38.487 -0.013 0.000 1.003 137 N HN 0.484 nan 8.380 nan 0.000 0.424 138 G N 0.619 109.413 108.800 -0.010 0.000 2.421 138 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 138 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 138 G C 1.579 176.482 174.900 0.005 0.000 1.171 138 G CA 0.907 46.007 45.100 -0.001 0.000 0.775 138 G HN 0.379 nan 8.290 nan 0.000 0.543 139 I N 0.347 120.915 120.570 -0.002 0.000 2.208 139 I HA -0.197 3.973 4.170 0.000 0.000 0.245 139 I C 2.954 179.016 176.117 -0.093 0.000 1.097 139 I CA 1.081 62.369 61.300 -0.020 0.000 1.363 139 I CB -0.181 37.805 38.000 -0.022 0.000 1.051 139 I HN 0.103 nan 8.210 nan 0.000 0.413 140 R N 0.410 120.860 120.500 -0.085 0.000 2.241 140 R HA -0.154 4.186 4.340 0.000 0.000 0.224 140 R C 1.736 177.992 176.300 -0.073 0.000 1.101 140 R CA 0.889 56.926 56.100 -0.105 0.000 0.995 140 R CB -0.240 30.020 30.300 -0.067 0.000 0.870 140 R HN 0.548 nan 8.270 nan 0.000 0.463 141 Q N 0.258 120.039 119.800 -0.032 0.000 2.360 141 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 141 Q C -0.151 175.871 176.000 0.037 0.000 0.915 141 Q CA -0.106 55.699 55.803 0.003 0.000 0.943 141 Q CB 0.461 29.207 28.738 0.013 0.000 1.064 141 Q HN 0.256 nan 8.270 nan 0.000 0.511 142 L N 1.935 123.184 121.223 0.044 0.000 2.410 142 L HA 0.124 4.464 4.340 0.000 0.000 0.273 142 L C 0.175 177.164 176.870 0.199 0.000 1.144 142 L CA 0.148 55.076 54.840 0.147 0.000 0.863 142 L CB 0.366 42.574 42.059 0.248 0.000 1.140 142 L HN -0.156 nan 8.230 nan 0.000 0.463 143 K N 4.329 124.840 120.400 0.184 0.000 2.624 143 K HA 0.373 4.693 4.320 0.000 0.000 0.200 143 K C -2.499 174.189 176.600 0.147 0.000 1.036 143 K CA -1.851 54.535 56.287 0.165 0.000 1.029 143 K CB 1.224 33.787 32.500 0.105 0.000 1.317 143 K HN 0.183 nan 8.250 nan 0.000 0.555 144 P HA -0.015 nan 4.420 nan 0.000 0.268 144 P C -0.436 176.895 177.300 0.052 0.000 1.205 144 P CA 0.142 63.286 63.100 0.074 0.000 0.771 144 P CB 0.558 32.246 31.700 -0.021 0.000 0.858 145 E N 0.897 121.125 120.200 0.048 0.000 2.288 145 E HA 0.659 5.009 4.350 0.000 0.000 0.268 145 E C -1.052 175.568 176.600 0.033 0.000 0.885 145 E CA -1.477 54.947 56.400 0.039 0.000 0.767 145 E CB 1.727 31.454 29.700 0.046 0.000 1.220 145 E HN 0.223 nan 8.360 nan 0.000 0.427 146 A N 2.517 125.352 122.820 0.025 0.000 3.118 146 A HA 0.320 4.640 4.320 0.000 0.000 0.256 146 A C -0.054 177.548 177.584 0.030 0.000 1.667 146 A CA 0.069 52.123 52.037 0.029 0.000 1.338 146 A CB -1.034 17.977 19.000 0.019 0.000 1.127 146 A HN 0.619 nan 8.150 nan 0.000 0.634 147 T N -3.392 111.185 114.554 0.037 0.000 2.883 147 T HA 0.449 4.799 4.350 0.000 0.000 0.301 147 T C 0.688 175.413 174.700 0.041 0.000 1.158 147 T CA -0.453 61.664 62.100 0.029 0.000 1.007 147 T CB 0.790 69.672 68.868 0.023 0.000 1.186 147 T HN 0.135 nan 8.240 nan 0.000 0.499 148 I N 1.037 121.617 120.570 0.017 0.000 2.361 148 I HA -0.009 4.161 4.170 0.000 0.000 0.251 148 I C 2.073 178.212 176.117 0.037 0.000 1.133 148 I CA 1.633 62.944 61.300 0.019 0.000 1.413 148 I CB -0.568 37.395 38.000 -0.062 0.000 1.073 148 I HN 0.835 nan 8.210 nan 0.000 0.424 149 E N 0.317 120.515 120.200 -0.003 0.000 2.077 149 E HA -0.113 4.237 4.350 0.000 0.000 0.193 149 E C 2.279 178.948 176.600 0.114 0.000 0.989 149 E CA 1.297 57.710 56.400 0.022 0.000 0.800 149 E CB -0.896 28.806 29.700 0.005 0.000 0.746 149 E HN 0.580 nan 8.360 nan 0.000 0.452 150 G N 0.800 109.664 108.800 0.107 0.000 2.440 150 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 150 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 150 G C 1.688 176.708 174.900 0.200 0.000 1.154 150 G CA 1.076 46.257 45.100 0.135 0.000 0.767 150 G HN 0.399 nan 8.290 nan 0.000 0.552 151 A N -0.013 122.934 122.820 0.212 0.000 1.902 151 A HA -0.068 4.252 4.320 0.000 0.000 0.217 151 A C 2.126 179.941 177.584 0.385 0.000 1.181 151 A CA 1.664 53.868 52.037 0.279 0.000 0.623 151 A CB -0.699 18.451 19.000 0.249 0.000 0.818 151 A HN 0.551 nan 8.150 nan 0.000 0.443 152 H N -0.899 118.298 119.070 0.212 0.000 2.363 152 H HA -0.008 4.548 4.556 0.000 0.000 0.301 152 H C 2.592 178.027 175.328 0.179 0.000 1.074 152 H CA 1.067 57.251 56.048 0.227 0.000 1.354 152 H CB -0.047 29.760 29.762 0.075 0.000 1.397 152 H HN 0.559 nan 8.280 nan 0.000 0.516 153 A N 1.271 124.249 122.820 0.263 0.000 1.902 153 A HA -0.203 4.117 4.320 0.000 0.000 0.217 153 A C 2.218 179.903 177.584 0.169 0.000 1.181 153 A CA 1.340 53.486 52.037 0.181 0.000 0.623 153 A CB -1.008 18.090 19.000 0.163 0.000 0.818 153 A HN 0.388 nan 8.150 nan 0.000 0.443 154 F N 1.118 121.121 119.950 0.089 0.000 2.095 154 F HA -0.223 4.304 4.527 0.000 0.000 0.298 154 F C 2.001 177.814 175.800 0.023 0.000 1.104 154 F CA 2.092 60.126 58.000 0.058 0.000 1.232 154 F CB -0.553 38.478 39.000 0.052 0.000 0.987 154 F HN 0.397 nan 8.300 nan 0.000 0.475 155 N N -0.223 118.475 118.700 -0.003 0.000 2.120 155 N HA -0.259 4.481 4.740 0.000 0.000 0.188 155 N C 2.059 177.456 175.510 -0.188 0.000 1.024 155 N CA 1.070 54.010 53.050 -0.183 0.000 0.852 155 N CB -0.293 38.060 38.487 -0.223 0.000 1.003 155 N HN 0.528 nan 8.380 nan 0.000 0.424 156 E N 0.228 120.383 120.200 -0.075 0.000 2.085 156 E HA -0.178 4.172 4.350 0.000 0.000 0.194 156 E C 1.677 178.218 176.600 -0.099 0.000 0.994 156 E CA 1.096 57.462 56.400 -0.055 0.000 0.801 156 E CB -0.131 29.576 29.700 0.011 0.000 0.743 156 E HN 0.466 nan 8.360 nan 0.000 0.453 157 A N 1.016 123.752 122.820 -0.140 0.000 2.172 157 A HA -0.086 4.234 4.320 0.000 0.000 0.216 157 A C 2.053 179.498 177.584 -0.231 0.000 1.154 157 A CA 1.128 53.075 52.037 -0.150 0.000 0.701 157 A CB -0.702 18.223 19.000 -0.125 0.000 0.789 157 A HN 0.557 nan 8.150 nan 0.000 0.465 158 I N -3.537 116.832 120.570 -0.336 0.000 3.956 158 I HA 0.318 4.488 4.170 0.000 0.000 0.333 158 I C 0.073 176.091 176.117 -0.165 0.000 1.302 158 I CA -0.389 60.741 61.300 -0.283 0.000 1.122 158 I CB -0.039 37.721 38.000 -0.401 0.000 1.013 158 I HN -0.037 nan 8.210 nan 0.000 0.405 159 L N 2.010 123.152 121.223 -0.135 0.000 2.452 159 L HA 0.253 4.593 4.340 0.000 0.000 0.267 159 L C 1.389 178.222 176.870 -0.061 0.000 1.188 159 L CA 0.265 55.051 54.840 -0.090 0.000 0.821 159 L CB 0.966 42.982 42.059 -0.072 0.000 1.102 159 L HN 0.397 nan 8.230 nan 0.000 0.470 160 T N -3.771 110.755 114.554 -0.047 0.000 3.066 160 T HA 0.002 4.352 4.350 0.000 0.000 0.176 160 T C 1.299 175.984 174.700 -0.025 0.000 0.826 160 T CA 0.521 62.602 62.100 -0.032 0.000 1.280 160 T CB -0.316 68.535 68.868 -0.028 0.000 2.214 160 T HN 0.626 nan 8.240 nan 0.000 0.399 161 T N 0.290 114.830 114.554 -0.022 0.000 3.148 161 T HA 0.184 4.534 4.350 0.000 0.000 0.253 161 T C -0.088 174.601 174.700 -0.019 0.000 1.134 161 T CA -0.135 61.954 62.100 -0.018 0.000 1.051 161 T CB -1.085 67.774 68.868 -0.014 0.000 0.959 161 T HN 0.431 nan 8.240 nan 0.000 0.525 162 D N 2.823 123.208 120.400 -0.026 0.000 2.548 162 D HA 0.118 4.758 4.640 0.000 0.000 0.231 162 D C 1.481 177.769 176.300 -0.020 0.000 1.142 162 D CA 1.018 55.002 54.000 -0.027 0.000 0.866 162 D CB 0.822 41.597 40.800 -0.041 0.000 1.190 162 D HN 0.409 nan 8.370 nan 0.000 0.469 163 T N -1.867 112.678 114.554 -0.015 0.000 3.037 163 T HA 0.198 4.548 4.350 0.000 0.000 0.251 163 T C 0.584 175.281 174.700 -0.004 0.000 1.079 163 T CA 0.219 62.314 62.100 -0.008 0.000 1.067 163 T CB -0.088 68.777 68.868 -0.005 0.000 0.948 163 T HN 0.308 nan 8.240 nan 0.000 0.496 164 V N -2.008 117.901 119.914 -0.009 0.000 3.049 164 V HA 0.635 4.755 4.120 0.000 0.000 0.309 164 V C -0.801 175.280 176.094 -0.022 0.000 1.148 164 V CA -1.573 60.727 62.300 -0.000 0.000 0.990 164 V CB 2.100 33.930 31.823 0.011 0.000 1.039 164 V HN 0.238 nan 8.190 nan 0.000 0.430 165 E N 1.097 121.290 120.200 -0.011 0.000 2.409 165 E HA 0.399 4.749 4.350 0.000 0.000 0.257 165 E C -0.844 175.695 176.600 -0.102 0.000 1.150 165 E CA -0.293 56.059 56.400 -0.080 0.000 0.942 165 E CB 0.646 30.335 29.700 -0.018 0.000 0.979 165 E HN 0.645 nan 8.360 nan 0.000 0.447 166 K N 1.914 122.147 120.400 -0.279 0.000 2.690 166 K HA 0.312 4.632 4.320 0.000 0.000 0.243 166 K C -1.146 175.247 176.600 -0.346 0.000 0.982 166 K CA -0.400 55.770 56.287 -0.194 0.000 0.955 166 K CB 1.126 33.548 32.500 -0.129 0.000 1.185 166 K HN 0.417 nan 8.250 nan 0.000 0.467 167 H N 0.439 119.470 119.070 -0.066 0.000 2.621 167 H HA 0.512 5.068 4.556 0.000 0.000 0.360 167 H C -0.534 174.777 175.328 -0.028 0.000 1.163 167 H CA -0.617 55.394 56.048 -0.062 0.000 1.194 167 H CB 2.704 32.413 29.762 -0.088 0.000 1.649 167 H HN 0.447 nan 8.280 nan 0.000 0.532 168 T N 0.462 115.078 114.554 0.103 0.000 2.868 168 T HA 0.433 4.783 4.350 0.000 0.000 0.306 168 T C -1.640 173.080 174.700 0.034 0.000 1.224 168 T CA -0.418 61.719 62.100 0.062 0.000 1.012 168 T CB 1.132 70.070 68.868 0.117 0.000 1.221 168 T HN 0.748 nan 8.240 nan 0.000 0.499 169 C N 3.833 123.095 119.300 -0.062 0.000 2.989 169 C HA 0.746 5.206 4.460 0.000 0.000 0.397 169 C C -2.199 172.661 174.990 -0.218 0.000 1.022 169 C CA -0.584 58.400 59.018 -0.058 0.000 1.232 169 C CB -0.430 27.275 27.740 -0.057 0.000 1.638 169 C HN 0.898 nan 8.230 nan 0.000 0.534 170 Y N 3.188 123.482 120.300 -0.011 0.000 2.499 170 Y HA 0.673 5.223 4.550 0.000 0.000 0.347 170 Y C 0.228 176.122 175.900 -0.010 0.000 0.987 170 Y CA -0.478 57.617 58.100 -0.009 0.000 1.044 170 Y CB 1.732 40.185 38.460 -0.012 0.000 1.245 170 Y HN 0.607 nan 8.280 nan 0.000 0.461 171 Q N 0.861 120.744 119.800 0.137 0.000 2.394 171 Q HA 0.694 5.034 4.340 0.000 0.000 0.273 171 Q C -0.994 175.052 176.000 0.076 0.000 1.089 171 Q CA -0.863 54.986 55.803 0.078 0.000 0.812 171 Q CB 3.176 31.937 28.738 0.038 0.000 1.353 171 Q HN 0.756 nan 8.270 nan 0.000 0.438 172 T N 0.112 114.696 114.554 0.050 0.000 2.645 172 T HA 0.597 4.947 4.350 0.000 0.000 0.300 172 T C -1.686 173.029 174.700 0.025 0.000 1.210 172 T CA -0.462 61.660 62.100 0.037 0.000 1.034 172 T CB 1.214 70.101 68.868 0.032 0.000 1.537 172 T HN 0.387 nan 8.240 nan 0.000 0.492 173 I N 2.520 123.101 120.570 0.018 0.000 2.465 173 I HA 0.608 4.778 4.170 0.000 0.000 0.291 173 I C -0.791 175.333 176.117 0.010 0.000 1.014 173 I CA -0.767 60.542 61.300 0.014 0.000 1.093 173 I CB 1.470 39.477 38.000 0.011 0.000 1.267 173 I HN 0.323 nan 8.210 nan 0.000 0.431 174 V N 5.281 125.201 119.914 0.010 0.000 2.525 174 V HA 0.347 4.467 4.120 0.000 0.000 0.299 174 V C 0.185 176.283 176.094 0.007 0.000 1.034 174 V CA -0.892 61.412 62.300 0.007 0.000 0.863 174 V CB 1.442 33.270 31.823 0.007 0.000 0.999 174 V HN 0.906 nan 8.190 nan 0.000 0.423 175 N N 3.490 122.193 118.700 0.005 0.000 2.721 175 N HA -0.225 4.515 4.740 0.000 0.000 0.249 175 N C 1.152 176.665 175.510 0.005 0.000 1.072 175 N CA 0.989 54.041 53.050 0.004 0.000 0.710 175 N CB -0.797 37.693 38.487 0.004 0.000 0.993 175 N HN 1.534 nan 8.380 nan 0.000 0.547 176 G N -1.704 107.099 108.800 0.005 0.000 2.189 176 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 176 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 176 G C 0.000 174.904 174.900 0.007 0.000 0.975 176 G CA 0.769 45.873 45.100 0.006 0.000 0.644 176 G HN 0.332 nan 8.290 nan 0.000 0.537 177 K N 0.996 121.401 120.400 0.008 0.000 2.130 177 K HA 0.510 4.830 4.320 0.000 0.000 0.268 177 K C 0.146 176.754 176.600 0.012 0.000 0.983 177 K CA -0.379 55.914 56.287 0.009 0.000 0.893 177 K CB 1.235 33.741 32.500 0.010 0.000 1.066 177 K HN 0.084 nan 8.250 nan 0.000 0.450 178 T N 1.894 116.456 114.554 0.013 0.000 2.752 178 T HA 0.174 4.524 4.350 0.000 0.000 0.295 178 T C 0.141 174.853 174.700 0.021 0.000 0.923 178 T CA -0.334 61.776 62.100 0.017 0.000 1.112 178 T CB 0.277 69.154 68.868 0.015 0.000 0.884 178 T HN 0.122 nan 8.240 nan 0.000 0.525 179 V N 4.627 124.555 119.914 0.023 0.000 2.435 179 V HA 0.451 4.571 4.120 0.000 0.000 0.290 179 V C 0.397 176.510 176.094 0.032 0.000 1.030 179 V CA -0.655 61.662 62.300 0.027 0.000 0.881 179 V CB 1.944 33.780 31.823 0.023 0.000 0.983 179 V HN 0.911 nan 8.190 nan 0.000 0.445 180 T N 4.252 118.827 114.554 0.034 0.000 2.829 180 T HA 0.606 4.956 4.350 0.000 0.000 0.280 180 T C -0.558 174.154 174.700 0.021 0.000 0.999 180 T CA -0.417 61.703 62.100 0.033 0.000 0.983 180 T CB 1.756 70.641 68.868 0.028 0.000 0.968 180 T HN 0.330 nan 8.240 nan 0.000 0.446 181 V N 2.682 122.615 119.914 0.032 0.000 2.378 181 V HA 0.768 4.888 4.120 0.000 0.000 0.288 181 V C 0.560 176.664 176.094 0.016 0.000 1.016 181 V CA -0.596 61.710 62.300 0.009 0.000 0.840 181 V CB 1.467 33.307 31.823 0.029 0.000 0.994 181 V HN 1.046 nan 8.190 nan 0.000 0.431 182 G N 2.428 111.197 108.800 -0.052 0.000 2.511 182 G HA2 0.866 4.826 3.960 0.000 0.000 0.318 182 G HA3 0.866 4.826 3.960 0.000 0.000 0.318 182 G C -0.413 174.450 174.900 -0.063 0.000 1.210 182 G CA -0.456 44.621 45.100 -0.040 0.000 0.969 182 G HN 1.106 nan 8.290 nan 0.000 0.484 183 G N -1.648 107.141 108.800 -0.018 0.000 2.673 183 G HA2 0.735 4.695 3.960 0.000 0.000 0.292 183 G HA3 0.735 4.695 3.960 0.000 0.000 0.292 183 G C -1.165 173.721 174.900 -0.023 0.000 1.450 183 G CA 0.167 45.247 45.100 -0.034 0.000 0.837 183 G HN 1.670 nan 8.290 nan 0.000 0.505 184 V N -2.363 117.522 119.914 -0.047 0.000 3.040 184 V HA 1.037 5.157 4.120 0.000 0.000 0.312 184 V C 0.017 176.057 176.094 -0.090 0.000 1.115 184 V CA -0.484 61.741 62.300 -0.126 0.000 0.998 184 V CB 1.286 33.057 31.823 -0.087 0.000 1.042 184 V HN 2.278 nan 8.190 nan 0.000 0.433 185 A N 2.444 125.178 122.820 -0.144 0.000 2.593 185 A HA 1.039 5.359 4.320 0.000 0.000 0.290 185 A C -0.953 176.557 177.584 -0.123 0.000 1.126 185 A CA -0.492 51.484 52.037 -0.101 0.000 0.695 185 A CB 2.276 21.229 19.000 -0.078 0.000 1.290 185 A HN 1.629 nan 8.150 nan 0.000 0.414 186 K N -0.738 119.606 120.400 -0.092 0.000 2.512 186 K HA 0.891 5.211 4.320 0.000 0.000 0.263 186 K C -0.370 176.194 176.600 -0.060 0.000 0.966 186 K CA -0.066 56.169 56.287 -0.086 0.000 0.851 186 K CB 1.707 34.147 32.500 -0.099 0.000 1.395 186 K HN 2.331 nan 8.250 nan 0.000 0.440 187 G N -0.620 108.150 108.800 -0.050 0.000 2.277 187 G HA2 0.330 4.291 3.960 0.000 0.000 0.272 187 G HA3 0.330 4.291 3.960 0.000 0.000 0.272 187 G C -0.563 174.321 174.900 -0.027 0.000 1.692 187 G CA -0.054 45.026 45.100 -0.034 0.000 0.926 187 G HN 0.850 nan 8.290 nan 0.000 0.720 188 S N 0.133 115.822 115.700 -0.019 0.000 3.102 188 S HA 0.560 5.030 4.470 0.000 0.000 0.265 188 S C 1.053 175.649 174.600 -0.007 0.000 1.072 188 S CA 1.711 59.903 58.200 -0.014 0.000 0.946 188 S CB -0.106 63.084 63.200 -0.016 0.000 0.901 188 S HN 2.019 nan 8.310 nan 0.000 0.437 192 H N 5.864 124.929 119.070 -0.008 0.000 2.838 192 H HA 0.518 5.074 4.556 0.000 0.000 0.234 192 H C -2.664 172.661 175.328 -0.005 0.000 1.397 192 H CA -0.512 55.532 56.048 -0.007 0.000 1.470 192 H CB 0.845 30.604 29.762 -0.005 0.000 1.974 192 H HN 0.290 nan 8.280 nan 0.000 0.625 193 P HA 0.245 nan 4.420 nan 0.000 0.268 193 P C -0.298 176.935 177.300 -0.112 0.000 1.205 193 P CA -0.154 62.899 63.100 -0.079 0.000 0.771 193 P CB 0.923 32.578 31.700 -0.074 0.000 0.858 196 A N 0.000 122.851 122.820 0.052 0.000 2.254 196 A HA 0.000 4.320 4.320 0.000 0.000 0.244 196 A CA 0.000 52.070 52.037 0.055 0.000 0.836 196 A CB 0.000 19.029 19.000 0.049 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486