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 1b33_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN SSDVQGKYLD TAALEKLKSY FSTGELRVRA ATTIAANAAA DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPISATVQAI QAMKEVTASL VGPDAGKEMG DATA SEQUENCE VYFDYICSGL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 Q N 0.818 120.580 119.800 -0.062 0.000 2.451 2 Q HA 0.671 5.011 4.340 0.000 0.000 0.281 2 Q C -1.736 174.198 176.000 -0.111 0.000 1.099 2 Q CA -0.855 54.898 55.803 -0.083 0.000 0.806 2 Q CB 2.727 31.418 28.738 -0.077 0.000 1.419 2 Q HN 0.794 nan 8.270 nan 0.000 0.427 3 D N -0.562 119.748 120.400 -0.151 0.000 2.449 3 D HA 0.496 5.136 4.640 0.000 0.000 0.250 3 D C 0.350 176.476 176.300 -0.290 0.000 1.050 3 D CA -0.576 53.292 54.000 -0.219 0.000 1.024 3 D CB 0.660 41.316 40.800 -0.239 0.000 1.218 3 D HN 0.500 nan 8.370 nan 0.000 0.566 4 A N 0.113 122.669 122.820 -0.439 0.000 1.958 4 A HA -0.189 4.131 4.320 0.000 0.000 0.221 4 A C 1.934 179.265 177.584 -0.421 0.000 1.178 4 A CA 1.331 53.107 52.037 -0.435 0.000 0.642 4 A CB -0.892 17.760 19.000 -0.580 0.000 0.816 4 A HN 0.580 nan 8.150 nan 0.000 0.453 5 I N 0.459 120.712 120.570 -0.527 0.000 2.094 5 I HA -0.176 3.994 4.170 0.000 0.000 0.234 5 I C 2.848 178.844 176.117 -0.201 0.000 1.063 5 I CA 2.245 63.333 61.300 -0.353 0.000 1.328 5 I CB -2.052 35.770 38.000 -0.296 0.000 1.058 5 I HN 0.530 nan 8.210 nan 0.000 0.400 6 T N -0.136 114.317 114.554 -0.168 0.000 2.897 6 T HA -0.062 4.288 4.350 0.000 0.000 0.271 6 T C 1.912 176.551 174.700 -0.102 0.000 1.084 6 T CA 1.114 63.148 62.100 -0.110 0.000 1.123 6 T CB -0.522 68.291 68.868 -0.092 0.000 0.865 6 T HN 0.312 nan 8.240 nan 0.000 0.496 7 A N 1.053 123.799 122.820 -0.123 0.000 1.897 7 A HA 0.156 4.476 4.320 0.000 0.000 0.215 7 A C 2.595 180.130 177.584 -0.081 0.000 1.181 7 A CA 1.232 53.211 52.037 -0.095 0.000 0.620 7 A CB -0.906 18.033 19.000 -0.102 0.000 0.821 7 A HN 0.402 nan 8.150 nan 0.000 0.443 8 V N 0.287 120.143 119.914 -0.098 0.000 2.307 8 V HA -0.246 3.874 4.120 0.000 0.000 0.245 8 V C 2.430 178.488 176.094 -0.060 0.000 1.045 8 V CA 1.935 64.190 62.300 -0.075 0.000 1.024 8 V CB -0.675 31.095 31.823 -0.088 0.000 0.651 8 V HN 0.560 nan 8.190 nan 0.000 0.449 9 I N 0.598 121.128 120.570 -0.067 0.000 2.118 9 I HA -0.322 3.848 4.170 0.000 0.000 0.241 9 I C 2.441 178.527 176.117 -0.051 0.000 1.070 9 I CA 2.312 63.579 61.300 -0.054 0.000 1.327 9 I CB -0.570 37.398 38.000 -0.053 0.000 1.034 9 I HN 0.407 nan 8.210 nan 0.000 0.405 10 N N 0.597 119.265 118.700 -0.053 0.000 2.149 10 N HA -0.211 4.529 4.740 0.000 0.000 0.188 10 N C 1.920 177.407 175.510 -0.039 0.000 1.019 10 N CA 1.985 55.008 53.050 -0.045 0.000 0.857 10 N CB -0.065 38.396 38.487 -0.044 0.000 0.997 10 N HN 0.416 nan 8.380 nan 0.000 0.426 11 S N -1.764 113.914 115.700 -0.037 0.000 2.406 11 S HA 0.019 4.489 4.470 0.000 0.000 0.228 11 S C 2.054 176.638 174.600 -0.026 0.000 1.020 11 S CA 0.960 59.143 58.200 -0.028 0.000 0.965 11 S CB -0.389 62.796 63.200 -0.025 0.000 0.798 11 S HN 0.192 nan 8.310 nan 0.000 0.488 12 S N 1.955 117.637 115.700 -0.030 0.000 2.387 12 S HA -0.068 4.402 4.470 0.000 0.000 0.226 12 S C 1.630 176.205 174.600 -0.041 0.000 1.026 12 S CA 1.308 59.491 58.200 -0.028 0.000 0.972 12 S CB -0.585 62.599 63.200 -0.027 0.000 0.814 12 S HN 0.678 nan 8.310 nan 0.000 0.477 13 D N 1.277 121.646 120.400 -0.051 0.000 2.117 13 D HA -0.087 4.553 4.640 0.000 0.000 0.197 13 D C 1.729 178.003 176.300 -0.043 0.000 0.987 13 D CA 0.879 54.844 54.000 -0.059 0.000 0.829 13 D CB -0.174 40.591 40.800 -0.058 0.000 0.961 13 D HN 0.143 nan 8.370 nan 0.000 0.460 14 V N 0.509 120.403 119.914 -0.033 0.000 2.568 14 V HA -0.193 3.927 4.120 0.000 0.000 0.253 14 V C 2.054 178.136 176.094 -0.019 0.000 1.072 14 V CA 1.433 63.718 62.300 -0.024 0.000 1.084 14 V CB -0.406 31.405 31.823 -0.020 0.000 0.676 14 V HN 0.331 nan 8.190 nan 0.000 0.469 15 Q N -0.496 119.293 119.800 -0.018 0.000 2.408 15 Q HA 0.198 4.538 4.340 0.000 0.000 0.205 15 Q C 1.814 177.807 176.000 -0.010 0.000 0.919 15 Q CA 0.847 56.644 55.803 -0.009 0.000 0.932 15 Q CB 0.290 29.026 28.738 -0.003 0.000 1.058 15 Q HN 0.730 nan 8.270 nan 0.000 0.517 16 G N 1.793 110.577 108.800 -0.026 0.000 2.176 16 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 16 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 16 G C -0.162 174.719 174.900 -0.031 0.000 1.024 16 G CA 0.380 45.459 45.100 -0.036 0.000 0.755 16 G HN 0.231 nan 8.290 nan 0.000 0.507 17 K N -0.712 119.673 120.400 -0.025 0.000 2.203 17 K HA 0.548 4.868 4.320 0.000 0.000 0.251 17 K C -0.253 176.346 176.600 -0.003 0.000 0.944 17 K CA -0.992 55.311 56.287 0.027 0.000 0.829 17 K CB 1.450 33.981 32.500 0.052 0.000 1.125 17 K HN 0.107 nan 8.250 nan 0.000 0.430 18 Y N 1.185 121.486 120.300 0.002 0.000 2.457 18 Y HA 0.006 4.556 4.550 -0.000 0.000 0.341 18 Y C 0.795 176.698 175.900 0.005 0.000 1.240 18 Y CA -0.152 57.951 58.100 0.005 0.000 1.437 18 Y CB 0.320 38.783 38.460 0.006 0.000 1.328 18 Y HN 0.314 nan 8.280 nan 0.000 0.588 19 L N 4.289 125.598 121.223 0.143 0.000 2.737 19 L HA -0.093 4.247 4.340 0.000 0.000 0.275 19 L C 0.181 177.102 176.870 0.084 0.000 1.179 19 L CA -0.043 54.847 54.840 0.085 0.000 0.970 19 L CB -0.617 41.485 42.059 0.071 0.000 1.268 19 L HN 0.666 nan 8.230 nan 0.000 0.485 20 D N 0.843 121.279 120.400 0.059 0.000 2.451 20 D HA 0.143 4.783 4.640 0.000 0.000 0.259 20 D C 1.082 177.404 176.300 0.036 0.000 1.201 20 D CA -0.586 53.443 54.000 0.048 0.000 1.028 20 D CB 0.386 41.209 40.800 0.039 0.000 1.095 20 D HN 0.351 nan 8.370 nan 0.000 0.539 21 T N -0.358 114.214 114.554 0.030 0.000 2.635 21 T HA -0.210 4.140 4.350 0.000 0.000 0.267 21 T C 1.926 176.639 174.700 0.023 0.000 1.040 21 T CA 2.487 64.602 62.100 0.026 0.000 1.156 21 T CB -0.792 68.088 68.868 0.021 0.000 0.863 21 T HN 0.589 nan 8.240 nan 0.000 0.430 22 A N 1.437 124.268 122.820 0.018 0.000 1.908 22 A HA 0.049 4.369 4.320 0.000 0.000 0.218 22 A C 2.662 180.251 177.584 0.009 0.000 1.181 22 A CA 2.135 54.180 52.037 0.013 0.000 0.627 22 A CB -1.193 17.813 19.000 0.010 0.000 0.818 22 A HN 0.550 nan 8.150 nan 0.000 0.445 23 A N -0.350 122.476 122.820 0.010 0.000 1.902 23 A HA -0.037 4.283 4.320 0.000 0.000 0.217 23 A C 2.176 179.762 177.584 0.003 0.000 1.181 23 A CA 1.523 53.560 52.037 0.001 0.000 0.623 23 A CB -0.616 18.389 19.000 0.007 0.000 0.818 23 A HN 0.483 nan 8.150 nan 0.000 0.443 24 L N -0.569 120.668 121.223 0.023 0.000 2.083 24 L HA -0.172 4.168 4.340 0.000 0.000 0.209 24 L C 2.618 179.509 176.870 0.035 0.000 1.083 24 L CA 1.172 56.035 54.840 0.038 0.000 0.752 24 L CB -0.577 41.512 42.059 0.051 0.000 0.899 24 L HN 0.302 nan 8.230 nan 0.000 0.433 25 E N 0.581 120.797 120.200 0.027 0.000 2.077 25 E HA -0.206 4.144 4.350 0.000 0.000 0.193 25 E C 2.137 178.746 176.600 0.016 0.000 0.989 25 E CA 1.189 57.605 56.400 0.027 0.000 0.800 25 E CB -0.182 29.531 29.700 0.022 0.000 0.746 25 E HN 0.435 nan 8.360 nan 0.000 0.452 26 K N 0.403 120.802 120.400 -0.001 0.000 2.026 26 K HA -0.079 4.241 4.320 0.000 0.000 0.208 26 K C 2.395 178.962 176.600 -0.055 0.000 1.048 26 K CA 0.939 57.215 56.287 -0.018 0.000 0.929 26 K CB -0.229 32.252 32.500 -0.030 0.000 0.713 26 K HN 0.051 nan 8.250 nan 0.000 0.439 27 L N 0.972 122.138 121.223 -0.095 0.000 1.994 27 L HA -0.234 4.106 4.340 0.000 0.000 0.208 27 L C 2.356 179.081 176.870 -0.241 0.000 1.071 27 L CA 1.508 56.194 54.840 -0.256 0.000 0.745 27 L CB -0.396 41.562 42.059 -0.169 0.000 0.892 27 L HN 0.108 nan 8.230 nan 0.000 0.431 28 K N -0.483 119.931 120.400 0.023 0.000 2.032 28 K HA -0.211 4.109 4.320 0.000 0.000 0.209 28 K C 2.434 179.098 176.600 0.106 0.000 1.048 28 K CA 1.758 58.142 56.287 0.162 0.000 0.927 28 K CB -0.328 32.249 32.500 0.129 0.000 0.712 28 K HN 0.137 nan 8.250 nan 0.000 0.441 29 S N 0.033 115.762 115.700 0.049 0.000 2.370 29 S HA -0.227 4.243 4.470 0.000 0.000 0.226 29 S C 1.909 176.532 174.600 0.038 0.000 1.033 29 S CA 1.308 59.534 58.200 0.042 0.000 1.011 29 S CB -0.346 62.875 63.200 0.035 0.000 0.852 29 S HN 0.421 nan 8.310 nan 0.000 0.457 30 Y N 1.009 121.244 120.300 -0.109 0.000 2.133 30 Y HA -0.049 4.501 4.550 0.000 0.000 0.287 30 Y C 1.767 177.661 175.900 -0.010 0.000 1.134 30 Y CA 1.793 59.819 58.100 -0.123 0.000 1.133 30 Y CB -0.781 37.513 38.460 -0.278 0.000 0.987 30 Y HN 0.292 nan 8.280 nan 0.000 0.502 31 F N 0.661 120.615 119.950 0.007 0.000 2.154 31 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 31 F C 2.911 178.638 175.800 -0.121 0.000 1.087 31 F CA 1.537 59.499 58.000 -0.063 0.000 1.274 31 F CB -1.559 37.468 39.000 0.045 0.000 1.009 31 F HN 0.242 nan 8.300 nan 0.000 0.485 32 S N -1.289 114.476 115.700 0.108 0.000 2.474 32 S HA -0.116 4.354 4.470 0.000 0.000 0.235 32 S C 1.719 176.302 174.600 -0.028 0.000 0.997 32 S CA 1.246 59.468 58.200 0.036 0.000 0.949 32 S CB -1.062 62.163 63.200 0.041 0.000 0.766 32 S HN 0.498 nan 8.310 nan 0.000 0.517 33 T N -2.938 111.557 114.554 -0.099 0.000 3.022 33 T HA 0.382 4.732 4.350 0.000 0.000 0.250 33 T C 1.955 176.544 174.700 -0.185 0.000 1.060 33 T CA 0.470 62.497 62.100 -0.122 0.000 1.013 33 T CB -0.447 68.351 68.868 -0.118 0.000 0.982 33 T HN 0.343 nan 8.240 nan 0.000 0.508 34 G N 2.852 111.483 108.800 -0.281 0.000 2.624 34 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 34 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 34 G C 1.545 176.378 174.900 -0.113 0.000 1.169 34 G CA 1.275 46.216 45.100 -0.265 0.000 0.771 34 G HN 0.596 nan 8.290 nan 0.000 0.598 35 E N 0.716 120.876 120.200 -0.067 0.000 2.110 35 E HA -0.052 4.298 4.350 0.000 0.000 0.193 35 E C 2.697 179.280 176.600 -0.029 0.000 0.988 35 E CA 0.541 56.920 56.400 -0.035 0.000 0.804 35 E CB -0.482 29.204 29.700 -0.024 0.000 0.745 35 E HN 0.515 nan 8.360 nan 0.000 0.458 36 L N 0.472 121.674 121.223 -0.036 0.000 2.131 36 L HA -0.113 4.227 4.340 0.000 0.000 0.210 36 L C 2.694 179.555 176.870 -0.015 0.000 1.092 36 L CA 1.083 55.911 54.840 -0.020 0.000 0.759 36 L CB -0.388 41.659 42.059 -0.019 0.000 0.903 36 L HN 0.057 nan 8.230 nan 0.000 0.435 37 R N -0.539 119.941 120.500 -0.033 0.000 2.062 37 R HA -0.082 4.258 4.340 0.000 0.000 0.229 37 R C 2.309 178.608 176.300 -0.003 0.000 1.128 37 R CA 0.970 57.060 56.100 -0.016 0.000 0.960 37 R CB -0.491 29.791 30.300 -0.031 0.000 0.855 37 R HN 0.126 nan 8.270 nan 0.000 0.432 38 V N 1.279 121.189 119.914 -0.006 0.000 2.287 38 V HA -0.278 3.842 4.120 0.000 0.000 0.248 38 V C 2.418 178.517 176.094 0.007 0.000 1.053 38 V CA 1.958 64.261 62.300 0.006 0.000 1.027 38 V CB -0.497 31.328 31.823 0.004 0.000 0.646 38 V HN 0.208 nan 8.190 nan 0.000 0.447 39 R N 0.875 121.377 120.500 0.003 0.000 2.096 39 R HA -0.185 4.155 4.340 0.000 0.000 0.240 39 R C 2.182 178.490 176.300 0.012 0.000 1.139 39 R CA 2.171 58.275 56.100 0.007 0.000 0.952 39 R CB -1.071 29.231 30.300 0.005 0.000 0.854 39 R HN 0.476 nan 8.270 nan 0.000 0.436 40 A N -0.070 122.758 122.820 0.014 0.000 1.902 40 A HA -0.046 4.274 4.320 0.000 0.000 0.217 40 A C 2.369 179.965 177.584 0.020 0.000 1.181 40 A CA 1.861 53.911 52.037 0.022 0.000 0.623 40 A CB -1.074 17.941 19.000 0.026 0.000 0.818 40 A HN 0.504 nan 8.150 nan 0.000 0.443 41 A N -0.957 121.872 122.820 0.014 0.000 1.933 41 A HA -0.063 4.257 4.320 0.000 0.000 0.218 41 A C 2.281 179.873 177.584 0.014 0.000 1.175 41 A CA 2.237 54.282 52.037 0.012 0.000 0.628 41 A CB -1.202 17.808 19.000 0.017 0.000 0.814 41 A HN 0.447 nan 8.150 nan 0.000 0.444 42 T N 0.010 114.573 114.554 0.015 0.000 2.674 42 T HA -0.136 4.214 4.350 0.000 0.000 0.265 42 T C 2.039 176.748 174.700 0.015 0.000 1.039 42 T CA 2.014 64.122 62.100 0.014 0.000 1.150 42 T CB -0.678 68.197 68.868 0.012 0.000 0.864 42 T HN 0.569 nan 8.240 nan 0.000 0.427 43 T N 2.396 116.961 114.554 0.019 0.000 2.652 43 T HA -0.024 4.326 4.350 0.000 0.000 0.267 43 T C 2.026 176.742 174.700 0.027 0.000 1.039 43 T CA 1.141 63.254 62.100 0.023 0.000 1.153 43 T CB -0.543 68.342 68.868 0.028 0.000 0.863 43 T HN 0.311 nan 8.240 nan 0.000 0.428 44 I N 1.558 122.147 120.570 0.032 0.000 2.163 44 I HA -0.238 3.932 4.170 0.000 0.000 0.243 44 I C 2.979 179.109 176.117 0.022 0.000 1.085 44 I CA 1.289 62.612 61.300 0.038 0.000 1.347 44 I CB -0.594 37.430 38.000 0.039 0.000 1.044 44 I HN 0.209 nan 8.210 nan 0.000 0.408 45 A N 0.749 123.575 122.820 0.010 0.000 1.908 45 A HA -0.220 4.100 4.320 0.000 0.000 0.218 45 A C 2.514 180.101 177.584 0.005 0.000 1.181 45 A CA 2.130 54.167 52.037 0.001 0.000 0.627 45 A CB -0.921 18.080 19.000 0.002 0.000 0.818 45 A HN 0.464 nan 8.150 nan 0.000 0.445 46 A N -0.503 122.323 122.820 0.010 0.000 2.015 46 A HA -0.090 4.230 4.320 0.000 0.000 0.219 46 A C 1.496 179.088 177.584 0.013 0.000 1.163 46 A CA 1.605 53.648 52.037 0.010 0.000 0.646 46 A CB -0.468 18.539 19.000 0.011 0.000 0.806 46 A HN 0.639 nan 8.150 nan 0.000 0.448 47 N N -0.913 117.798 118.700 0.019 0.000 2.234 47 N HA 0.402 5.142 4.740 0.000 0.000 0.227 47 N C 1.267 176.792 175.510 0.026 0.000 1.151 47 N CA 0.480 53.543 53.050 0.023 0.000 0.865 47 N CB 0.393 38.898 38.487 0.029 0.000 1.066 47 N HN 0.361 nan 8.380 nan 0.000 0.515 48 A N 1.222 124.054 122.820 0.019 0.000 1.869 48 A HA -0.235 4.085 4.320 0.000 0.000 0.218 48 A C 2.342 179.936 177.584 0.018 0.000 1.203 48 A CA 2.238 54.286 52.037 0.018 0.000 0.638 48 A CB -1.082 17.917 19.000 -0.002 0.000 0.831 48 A HN 0.358 nan 8.150 nan 0.000 0.450 49 A N -0.641 122.185 122.820 0.010 0.000 1.902 49 A HA 0.176 4.496 4.320 0.000 0.000 0.217 49 A C 2.521 180.117 177.584 0.020 0.000 1.181 49 A CA 2.218 54.262 52.037 0.011 0.000 0.623 49 A CB -1.047 17.957 19.000 0.006 0.000 0.818 49 A HN 1.216 nan 8.150 nan 0.000 0.443 50 A N -0.054 122.778 122.820 0.021 0.000 1.933 50 A HA -0.084 4.236 4.320 0.000 0.000 0.218 50 A C 2.106 179.706 177.584 0.026 0.000 1.175 50 A CA 1.510 53.561 52.037 0.024 0.000 0.628 50 A CB -0.596 18.418 19.000 0.022 0.000 0.814 50 A HN 0.511 nan 8.150 nan 0.000 0.444 51 I N -0.583 120.006 120.570 0.031 0.000 2.142 51 I HA -0.220 3.950 4.170 0.000 0.000 0.240 51 I C 2.363 178.494 176.117 0.024 0.000 1.078 51 I CA 1.251 62.571 61.300 0.033 0.000 1.343 51 I CB -0.393 37.642 38.000 0.058 0.000 1.046 51 I HN 0.155 nan 8.210 nan 0.000 0.405 52 V N 0.993 120.926 119.914 0.030 0.000 2.295 52 V HA -0.319 3.801 4.120 0.000 0.000 0.246 52 V C 2.536 178.642 176.094 0.021 0.000 1.049 52 V CA 1.988 64.304 62.300 0.025 0.000 1.024 52 V CB -0.738 31.102 31.823 0.028 0.000 0.648 52 V HN 0.420 nan 8.190 nan 0.000 0.447 53 K N 0.133 120.551 120.400 0.030 0.000 2.020 53 K HA -0.293 4.027 4.320 0.000 0.000 0.212 53 K C 2.263 178.883 176.600 0.034 0.000 1.050 53 K CA 2.322 58.632 56.287 0.039 0.000 0.929 53 K CB -0.204 32.320 32.500 0.041 0.000 0.714 53 K HN 0.572 nan 8.250 nan 0.000 0.443 54 E N -0.412 119.803 120.200 0.026 0.000 2.106 54 E HA -0.167 4.183 4.350 0.000 0.000 0.192 54 E C 1.792 178.398 176.600 0.010 0.000 0.984 54 E CA 0.889 57.302 56.400 0.022 0.000 0.806 54 E CB -0.094 29.617 29.700 0.017 0.000 0.750 54 E HN 0.447 nan 8.360 nan 0.000 0.458 55 A N 0.495 123.312 122.820 -0.004 0.000 1.877 55 A HA -0.160 4.160 4.320 0.000 0.000 0.216 55 A C 2.399 179.971 177.584 -0.019 0.000 1.186 55 A CA 1.562 53.585 52.037 -0.024 0.000 0.620 55 A CB -0.775 18.200 19.000 -0.042 0.000 0.822 55 A HN 0.218 nan 8.150 nan 0.000 0.443 56 V N -0.089 119.815 119.914 -0.016 0.000 2.287 56 V HA -0.272 3.848 4.120 0.000 0.000 0.248 56 V C 3.072 179.162 176.094 -0.007 0.000 1.053 56 V CA 2.056 64.335 62.300 -0.036 0.000 1.027 56 V CB -1.336 30.457 31.823 -0.050 0.000 0.646 56 V HN 0.628 nan 8.190 nan 0.000 0.447 57 A N -0.690 122.147 122.820 0.030 0.000 1.940 57 A HA -0.266 4.054 4.320 0.000 0.000 0.219 57 A C 2.336 179.962 177.584 0.070 0.000 1.176 57 A CA 2.174 54.254 52.037 0.071 0.000 0.631 57 A CB -0.451 18.600 19.000 0.085 0.000 0.814 57 A HN 0.527 nan 8.150 nan 0.000 0.446 58 K N -0.378 120.043 120.400 0.036 0.000 2.062 58 K HA -0.091 4.229 4.320 0.000 0.000 0.205 58 K C 2.123 178.733 176.600 0.017 0.000 1.051 58 K CA 1.639 57.941 56.287 0.025 0.000 0.941 58 K CB -0.051 32.451 32.500 0.004 0.000 0.719 58 K HN 0.671 nan 8.250 nan 0.000 0.440 59 S N -1.128 114.573 115.700 0.001 0.000 2.520 59 S HA 0.159 4.629 4.470 0.000 0.000 0.219 59 S C 1.513 176.105 174.600 -0.015 0.000 1.028 59 S CA -0.323 57.871 58.200 -0.010 0.000 0.921 59 S CB 0.280 63.464 63.200 -0.028 0.000 0.844 59 S HN 0.119 nan 8.310 nan 0.000 0.495 60 L N 0.428 121.637 121.223 -0.023 0.000 2.624 60 L HA 0.477 4.817 4.340 0.000 0.000 0.222 60 L C 0.438 177.283 176.870 -0.041 0.000 1.046 60 L CA -0.054 54.756 54.840 -0.050 0.000 0.872 60 L CB -0.154 41.839 42.059 -0.109 0.000 1.190 60 L HN 0.148 nan 8.230 nan 0.000 0.487 61 L N 0.021 121.227 121.223 -0.030 0.000 2.473 61 L HA 0.018 4.358 4.340 0.000 0.000 0.268 61 L C 0.090 176.973 176.870 0.022 0.000 1.215 61 L CA -0.231 54.552 54.840 -0.094 0.000 0.823 61 L CB -0.268 41.695 42.059 -0.160 0.000 1.099 61 L HN 0.205 nan 8.230 nan 0.000 0.483 62 Y N -0.593 119.735 120.300 0.047 0.000 3.589 62 Y HA -0.262 4.288 4.550 0.000 0.000 0.218 62 Y C 0.652 176.564 175.900 0.020 0.000 1.234 62 Y CA 0.666 58.786 58.100 0.033 0.000 1.576 62 Y CB -2.179 36.296 38.460 0.026 0.000 1.487 62 Y HN 0.731 nan 8.280 nan 0.000 0.616 63 S N -3.094 112.659 115.700 0.089 0.000 2.740 63 S HA 0.549 5.019 4.470 0.000 0.000 0.300 63 S C 0.656 175.274 174.600 0.030 0.000 1.147 63 S CA -0.555 57.679 58.200 0.057 0.000 0.871 63 S CB 1.951 65.173 63.200 0.036 0.000 1.173 63 S HN -0.027 nan 8.310 nan 0.000 0.510 64 D N 0.658 121.067 120.400 0.016 0.000 2.263 64 D HA 0.002 4.642 4.640 0.000 0.000 0.208 64 D C 1.659 177.960 176.300 0.002 0.000 0.971 64 D CA 0.916 54.917 54.000 0.001 0.000 0.867 64 D CB -0.406 40.391 40.800 -0.005 0.000 0.929 64 D HN 0.546 nan 8.370 nan 0.000 0.492 65 I N 0.879 121.451 120.570 0.002 0.000 2.286 65 I HA -0.220 3.950 4.170 0.000 0.000 0.248 65 I C 2.348 178.481 176.117 0.027 0.000 1.115 65 I CA 1.477 62.776 61.300 -0.001 0.000 1.392 65 I CB -0.371 37.613 38.000 -0.027 0.000 1.065 65 I HN 0.065 nan 8.210 nan 0.000 0.418 66 T N -2.093 112.482 114.554 0.034 0.000 3.057 66 T HA 0.149 4.499 4.350 0.000 0.000 0.254 66 T C 1.120 175.914 174.700 0.156 0.000 1.094 66 T CA -0.164 61.993 62.100 0.095 0.000 1.088 66 T CB 0.003 68.904 68.868 0.055 0.000 0.934 66 T HN 0.134 nan 8.240 nan 0.000 0.497 67 R N 1.831 122.364 120.500 0.056 0.000 2.577 67 R HA 0.376 4.716 4.340 0.000 0.000 0.269 67 R C -2.723 173.433 176.300 -0.240 0.000 1.084 67 R CA -2.311 53.762 56.100 -0.044 0.000 1.163 67 R CB -0.131 30.134 30.300 -0.058 0.000 1.100 67 R HN 0.101 nan 8.270 nan 0.000 0.547 68 P HA -0.126 nan 4.420 nan 0.000 0.259 68 P C 0.428 177.506 177.300 -0.370 0.000 1.163 68 P CA 1.477 63.944 63.100 -1.055 0.000 0.760 68 P CB 0.379 31.593 31.700 -0.810 0.000 0.762 69 G N 1.957 110.647 108.800 -0.184 0.000 2.254 69 G HA2 -0.142 3.818 3.960 0.000 0.000 0.225 69 G HA3 -0.142 3.818 3.960 0.000 0.000 0.225 69 G C 0.609 175.509 174.900 0.000 0.000 1.003 69 G CA -0.187 44.880 45.100 -0.055 0.000 0.622 69 G HN 0.870 nan 8.290 nan 0.000 0.507 73 Y N 3.295 123.610 120.300 0.025 0.000 2.346 73 Y HA 0.483 5.033 4.550 0.000 0.000 0.330 73 Y C 0.606 176.532 175.900 0.043 0.000 1.178 73 Y CA 1.481 59.605 58.100 0.040 0.000 1.331 73 Y CB 0.632 39.104 38.460 0.020 0.000 1.253 73 Y HN 0.371 nan 8.280 nan 0.000 0.529 74 T N 0.722 114.762 114.554 -0.856 0.000 0.542 74 T HA -0.178 4.172 4.350 0.000 0.000 0.774 74 T C 0.512 175.067 174.700 -0.240 0.000 0.992 74 T CA 0.064 61.795 62.100 -0.615 0.000 4.076 74 T CB -1.938 66.708 68.868 -0.370 0.000 2.302 74 T HN 1.298 nan 8.240 nan 0.000 0.398 75 T N 0.289 114.723 114.554 -0.198 0.000 2.849 75 T HA -0.200 4.150 4.350 0.000 0.000 0.270 75 T C 1.787 176.467 174.700 -0.033 0.000 1.066 75 T CA 1.581 63.616 62.100 -0.109 0.000 1.130 75 T CB -0.281 68.512 68.868 -0.126 0.000 0.864 75 T HN 0.929 nan 8.240 nan 0.000 0.481 76 R N 0.997 121.468 120.500 -0.048 0.000 2.066 76 R HA 0.030 4.370 4.340 0.000 0.000 0.232 76 R C 2.806 179.115 176.300 0.016 0.000 1.131 76 R CA 1.022 57.114 56.100 -0.014 0.000 0.955 76 R CB -0.099 30.187 30.300 -0.024 0.000 0.851 76 R HN 0.391 nan 8.270 nan 0.000 0.432 77 R N -1.056 119.449 120.500 0.008 0.000 2.090 77 R HA -0.144 4.196 4.340 0.000 0.000 0.228 77 R C 2.148 178.477 176.300 0.048 0.000 1.110 77 R CA 1.319 57.431 56.100 0.020 0.000 0.973 77 R CB -0.411 29.893 30.300 0.007 0.000 0.869 77 R HN 0.276 nan 8.270 nan 0.000 0.440 78 Y N 1.490 121.756 120.300 -0.055 0.000 2.114 78 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 78 Y C 2.354 178.232 175.900 -0.037 0.000 1.143 78 Y CA 1.434 59.506 58.100 -0.047 0.000 1.135 78 Y CB -0.498 37.926 38.460 -0.061 0.000 0.980 78 Y HN 0.043 nan 8.280 nan 0.000 0.499 79 A N 0.262 123.230 122.820 0.246 0.000 1.908 79 A HA -0.166 4.154 4.320 0.000 0.000 0.218 79 A C 2.433 180.057 177.584 0.066 0.000 1.181 79 A CA 2.138 54.261 52.037 0.142 0.000 0.627 79 A CB -1.528 17.512 19.000 0.067 0.000 0.818 79 A HN 0.597 nan 8.150 nan 0.000 0.445 80 A N -1.094 121.756 122.820 0.050 0.000 1.902 80 A HA -0.208 4.112 4.320 0.000 0.000 0.217 80 A C 2.433 180.034 177.584 0.027 0.000 1.181 80 A CA 1.730 53.793 52.037 0.043 0.000 0.623 80 A CB -1.458 17.570 19.000 0.046 0.000 0.818 80 A HN 0.849 nan 8.150 nan 0.000 0.443 81 C N 0.627 119.919 119.300 -0.014 0.000 2.413 81 C HA -0.115 4.345 4.460 0.000 0.000 0.277 81 C C 2.693 177.658 174.990 -0.042 0.000 1.228 81 C CA 1.144 60.131 59.018 -0.052 0.000 1.731 81 C CB -1.383 26.272 27.740 -0.142 0.000 2.042 81 C HN 0.677 nan 8.230 nan 0.000 0.468 82 I N -0.178 120.356 120.570 -0.060 0.000 2.493 82 I HA -0.096 4.074 4.170 0.000 0.000 0.254 82 I C 2.655 178.749 176.117 -0.039 0.000 1.160 82 I CA 1.677 62.956 61.300 -0.034 0.000 1.445 82 I CB -0.933 37.071 38.000 0.007 0.000 1.086 82 I HN 0.372 nan 8.210 nan 0.000 0.433 83 R N 1.431 121.902 120.500 -0.050 0.000 2.092 83 R HA -0.169 4.171 4.340 0.000 0.000 0.231 83 R C 1.686 177.883 176.300 -0.172 0.000 1.119 83 R CA 2.115 58.128 56.100 -0.145 0.000 0.970 83 R CB -0.200 30.039 30.300 -0.102 0.000 0.864 83 R HN 0.386 nan 8.270 nan 0.000 0.440 84 D N 0.652 121.046 120.400 -0.009 0.000 2.084 84 D HA -0.154 4.486 4.640 0.000 0.000 0.194 84 D C 1.891 178.049 176.300 -0.235 0.000 0.990 84 D CA 0.798 54.779 54.000 -0.032 0.000 0.826 84 D CB -0.208 40.605 40.800 0.022 0.000 0.971 84 D HN 0.093 nan 8.370 nan 0.000 0.453 85 L N 1.276 122.497 121.223 -0.004 0.000 2.043 85 L HA -0.182 4.158 4.340 0.000 0.000 0.212 85 L C 1.738 178.664 176.870 0.093 0.000 1.075 85 L CA 1.658 56.591 54.840 0.155 0.000 0.752 85 L CB -1.066 41.059 42.059 0.110 0.000 0.891 85 L HN 0.016 nan 8.230 nan 0.000 0.432 86 D N -1.736 118.645 120.400 -0.030 0.000 2.123 86 D HA -0.227 4.413 4.640 0.000 0.000 0.196 86 D C 2.211 178.484 176.300 -0.044 0.000 0.992 86 D CA 1.228 55.184 54.000 -0.074 0.000 0.833 86 D CB -0.238 40.444 40.800 -0.197 0.000 0.954 86 D HN 0.275 nan 8.370 nan 0.000 0.455 87 Y N 0.164 120.421 120.300 -0.073 0.000 2.097 87 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 87 Y C 2.362 178.349 175.900 0.144 0.000 1.152 87 Y CA 0.912 59.011 58.100 -0.002 0.000 1.136 87 Y CB -0.949 37.443 38.460 -0.114 0.000 0.975 87 Y HN 0.061 nan 8.280 nan 0.000 0.498 88 Y N -1.028 119.507 120.300 0.392 0.000 2.128 88 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 88 Y C 2.414 178.493 175.900 0.299 0.000 1.154 88 Y CA 0.946 59.249 58.100 0.338 0.000 1.149 88 Y CB -1.350 37.300 38.460 0.316 0.000 0.976 88 Y HN 0.115 nan 8.280 nan 0.000 0.505 89 L N 0.393 121.865 121.223 0.415 0.000 1.994 89 L HA -0.179 4.161 4.340 0.000 0.000 0.208 89 L C 2.615 179.509 176.870 0.041 0.000 1.071 89 L CA 1.862 56.879 54.840 0.295 0.000 0.745 89 L CB -0.732 41.458 42.059 0.219 0.000 0.892 89 L HN 0.125 nan 8.230 nan 0.000 0.431 90 R N -2.209 118.247 120.500 -0.074 0.000 2.081 90 R HA -0.222 4.118 4.340 0.000 0.000 0.235 90 R C 2.290 178.143 176.300 -0.744 0.000 1.131 90 R CA 1.879 57.733 56.100 -0.409 0.000 0.960 90 R CB -0.431 29.602 30.300 -0.446 0.000 0.856 90 R HN 0.401 nan 8.270 nan 0.000 0.436 91 Y N -0.159 119.965 120.300 -0.292 0.000 2.220 91 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 91 Y C 2.378 178.209 175.900 -0.115 0.000 1.129 91 Y CA 1.222 59.209 58.100 -0.187 0.000 1.161 91 Y CB -0.380 38.121 38.460 0.069 0.000 0.997 91 Y HN 0.212 nan 8.280 nan 0.000 0.522 92 A N -0.530 122.320 122.820 0.049 0.000 1.940 92 A HA -0.206 4.114 4.320 0.000 0.000 0.219 92 A C 2.253 179.707 177.584 -0.217 0.000 1.176 92 A CA 2.330 54.295 52.037 -0.121 0.000 0.631 92 A CB -1.212 17.518 19.000 -0.449 0.000 0.814 92 A HN 0.424 nan 8.150 nan 0.000 0.446 93 T N -0.983 113.445 114.554 -0.210 0.000 2.746 93 T HA -0.141 4.209 4.350 0.000 0.000 0.267 93 T C 1.769 176.418 174.700 -0.084 0.000 1.039 93 T CA 1.601 63.602 62.100 -0.165 0.000 1.142 93 T CB -0.447 68.329 68.868 -0.152 0.000 0.866 93 T HN 0.487 nan 8.240 nan 0.000 0.444 94 Y N 1.797 122.021 120.300 -0.127 0.000 2.097 94 Y HA -0.062 4.488 4.550 0.000 0.000 0.282 94 Y C 2.870 178.653 175.900 -0.195 0.000 1.152 94 Y CA 0.250 58.276 58.100 -0.124 0.000 1.136 94 Y CB -1.502 36.910 38.460 -0.080 0.000 0.975 94 Y HN 0.214 nan 8.280 nan 0.000 0.498 95 A N -0.016 122.749 122.820 -0.091 0.000 1.883 95 A HA -0.242 4.078 4.320 0.000 0.000 0.217 95 A C 2.434 179.489 177.584 -0.881 0.000 1.186 95 A CA 2.033 53.793 52.037 -0.463 0.000 0.624 95 A CB -0.825 17.862 19.000 -0.522 0.000 0.822 95 A HN 0.432 nan 8.150 nan 0.000 0.444 96 M N -0.779 118.341 119.600 -0.800 0.000 2.108 96 M HA -0.120 4.360 4.480 0.000 0.000 0.261 96 M C 1.928 178.111 176.300 -0.196 0.000 1.066 96 M CA 1.784 56.770 55.300 -0.524 0.000 1.107 96 M CB -0.820 31.681 32.600 -0.164 0.000 1.356 96 M HN 0.308 nan 8.290 nan 0.000 0.406 97 L N 1.001 122.157 121.223 -0.112 0.000 2.012 97 L HA -0.113 4.227 4.340 0.000 0.000 0.210 97 L C 2.749 179.659 176.870 0.068 0.000 1.073 97 L CA 2.376 57.220 54.840 0.006 0.000 0.748 97 L CB -1.714 40.365 42.059 0.033 0.000 0.891 97 L HN 0.429 nan 8.230 nan 0.000 0.431 98 A N -1.446 121.355 122.820 -0.032 0.000 2.066 98 A HA 0.210 4.530 4.320 0.000 0.000 0.218 98 A C 1.727 179.281 177.584 -0.049 0.000 1.157 98 A CA 1.076 53.081 52.037 -0.053 0.000 0.670 98 A CB -0.768 18.162 19.000 -0.118 0.000 0.804 98 A HN 0.690 nan 8.150 nan 0.000 0.453 99 G N -1.183 107.601 108.800 -0.028 0.000 2.176 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.252 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.252 99 G C -0.240 174.687 174.900 0.046 0.000 1.024 99 G CA 0.497 45.656 45.100 0.099 0.000 0.755 99 G HN 0.721 nan 8.290 nan 0.000 0.507 100 D N -0.993 119.364 120.400 -0.070 0.000 2.927 100 D HA 0.344 4.984 4.640 0.000 0.000 0.219 100 D C -2.134 174.121 176.300 -0.076 0.000 1.248 100 D CA -1.013 52.966 54.000 -0.034 0.000 0.861 100 D CB 2.189 42.934 40.800 -0.091 0.000 1.677 100 D HN -0.037 nan 8.370 nan 0.000 0.511 101 P HA -0.023 nan 4.420 nan 0.000 0.249 101 P C 1.214 178.397 177.300 -0.195 0.000 1.229 101 P CA 0.237 63.166 63.100 -0.286 0.000 0.788 101 P CB 0.284 31.414 31.700 -0.950 0.000 1.072 102 S N 0.757 116.400 115.700 -0.095 0.000 2.374 102 S HA -0.217 4.253 4.470 0.000 0.000 0.227 102 S C 2.020 176.617 174.600 -0.006 0.000 1.037 102 S CA 0.961 59.142 58.200 -0.031 0.000 1.024 102 S CB -1.760 61.422 63.200 -0.030 0.000 0.861 102 S HN 0.141 nan 8.310 nan 0.000 0.456 103 I N 1.074 121.641 120.570 -0.005 0.000 2.423 103 I HA -0.137 4.033 4.170 0.000 0.000 0.254 103 I C 2.113 178.262 176.117 0.053 0.000 1.151 103 I CA 1.185 62.514 61.300 0.048 0.000 1.421 103 I CB -0.116 37.950 38.000 0.110 0.000 1.079 103 I HN 0.336 nan 8.210 nan 0.000 0.431 104 L N 0.099 121.353 121.223 0.051 0.000 2.056 104 L HA -0.195 4.145 4.340 0.000 0.000 0.207 104 L C 2.143 179.060 176.870 0.078 0.000 1.078 104 L CA 1.167 56.054 54.840 0.079 0.000 0.749 104 L CB -0.770 41.392 42.059 0.172 0.000 0.901 104 L HN 0.247 nan 8.230 nan 0.000 0.433 105 D N 0.040 120.510 120.400 0.116 0.000 2.103 105 D HA -0.149 4.491 4.640 0.000 0.000 0.199 105 D C 2.081 178.391 176.300 0.017 0.000 0.978 105 D CA 1.148 55.204 54.000 0.094 0.000 0.829 105 D CB 0.013 40.886 40.800 0.121 0.000 0.981 105 D HN 0.402 nan 8.370 nan 0.000 0.464 106 E N 0.404 120.608 120.200 0.006 0.000 2.072 106 E HA -0.067 4.283 4.350 0.000 0.000 0.191 106 E C 1.916 178.490 176.600 -0.044 0.000 0.985 106 E CA 0.734 57.126 56.400 -0.014 0.000 0.801 106 E CB 0.131 29.828 29.700 -0.005 0.000 0.750 106 E HN 0.176 nan 8.360 nan 0.000 0.452 107 R N -0.334 120.120 120.500 -0.076 0.000 2.365 107 R HA 0.139 4.479 4.340 0.000 0.000 0.223 107 R C 1.487 177.592 176.300 -0.324 0.000 0.899 107 R CA 0.035 56.042 56.100 -0.154 0.000 1.059 107 R CB 0.980 31.232 30.300 -0.081 0.000 1.086 107 R HN -0.004 nan 8.270 nan 0.000 0.522 108 V N -0.059 119.683 119.914 -0.286 0.000 3.134 108 V HA 0.018 4.138 4.120 0.000 0.000 0.222 108 V C 1.795 177.799 176.094 -0.151 0.000 1.247 108 V CA 0.265 62.387 62.300 -0.298 0.000 1.281 108 V CB -0.109 31.546 31.823 -0.281 0.000 1.169 108 V HN 0.064 nan 8.190 nan 0.000 0.512 109 L N 1.004 122.184 121.223 -0.072 0.000 2.141 109 L HA -0.052 4.288 4.340 0.000 0.000 0.209 109 L C 1.467 178.291 176.870 -0.078 0.000 1.094 109 L CA 0.970 55.778 54.840 -0.054 0.000 0.763 109 L CB -0.569 41.488 42.059 -0.003 0.000 0.908 109 L HN 0.485 nan 8.230 nan 0.000 0.437 110 N N 1.452 120.109 118.700 -0.071 0.000 2.292 110 N HA -0.120 4.620 4.740 0.000 0.000 0.284 110 N C 0.953 176.411 175.510 -0.087 0.000 1.387 110 N CA 0.795 53.804 53.050 -0.068 0.000 0.961 110 N CB 0.119 38.570 38.487 -0.060 0.000 1.356 110 N HN 0.429 nan 8.380 nan 0.000 0.491 111 G N 2.952 111.704 108.800 -0.081 0.000 2.179 111 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 111 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 111 G C 0.686 175.506 174.900 -0.133 0.000 1.010 111 G CA 0.328 45.376 45.100 -0.087 0.000 0.736 111 G HN 0.584 nan 8.290 nan 0.000 0.513 112 L N 0.358 121.473 121.223 -0.180 0.000 2.095 112 L HA 0.288 4.628 4.340 0.000 0.000 0.204 112 L C 2.628 179.277 176.870 -0.368 0.000 1.080 112 L CA 2.883 57.525 54.840 -0.329 0.000 0.759 112 L CB -0.475 41.387 42.059 -0.328 0.000 0.914 112 L HN 0.336 nan 8.230 nan 0.000 0.439 113 K N -0.161 120.126 120.400 -0.188 0.000 2.063 113 K HA -0.255 4.065 4.320 0.000 0.000 0.208 113 K C 1.971 178.556 176.600 -0.025 0.000 1.048 113 K CA 1.925 58.169 56.287 -0.070 0.000 0.928 113 K CB -0.137 32.344 32.500 -0.031 0.000 0.713 113 K HN 0.699 nan 8.250 nan 0.000 0.442 114 E N -0.548 119.623 120.200 -0.047 0.000 2.051 114 E HA -0.162 4.188 4.350 0.000 0.000 0.192 114 E C 1.698 178.298 176.600 0.001 0.000 0.991 114 E CA 1.721 58.111 56.400 -0.016 0.000 0.799 114 E CB -0.518 29.167 29.700 -0.025 0.000 0.748 114 E HN 0.131 nan 8.360 nan 0.000 0.449 115 T N 0.439 114.968 114.554 -0.041 0.000 2.684 115 T HA -0.169 4.181 4.350 0.000 0.000 0.267 115 T C 1.531 176.309 174.700 0.130 0.000 1.036 115 T CA 1.550 63.649 62.100 -0.002 0.000 1.148 115 T CB -0.435 68.386 68.868 -0.079 0.000 0.863 115 T HN 0.210 nan 8.240 nan 0.000 0.436 116 Y N 2.055 122.364 120.300 0.015 0.000 2.128 116 Y HA -0.094 4.456 4.550 0.000 0.000 0.284 116 Y C 2.360 178.269 175.900 0.016 0.000 1.154 116 Y CA 0.293 58.406 58.100 0.022 0.000 1.149 116 Y CB -1.289 37.188 38.460 0.029 0.000 0.976 116 Y HN 0.360 nan 8.280 nan 0.000 0.505 117 N N -0.384 118.427 118.700 0.186 0.000 2.061 117 N HA -0.207 4.533 4.740 0.000 0.000 0.193 117 N C 2.025 177.580 175.510 0.074 0.000 1.030 117 N CA 1.766 54.876 53.050 0.100 0.000 0.856 117 N CB -0.280 38.246 38.487 0.065 0.000 1.023 117 N HN 0.323 nan 8.380 nan 0.000 0.424 118 S N 0.775 116.518 115.700 0.071 0.000 2.402 118 S HA -0.027 4.443 4.470 0.000 0.000 0.229 118 S C 1.775 176.410 174.600 0.057 0.000 1.021 118 S CA 0.691 58.923 58.200 0.053 0.000 0.974 118 S CB -0.335 62.889 63.200 0.041 0.000 0.800 118 S HN 0.251 nan 8.310 nan 0.000 0.484 119 L N 0.629 121.902 121.223 0.082 0.000 2.446 119 L HA 0.308 4.648 4.340 0.000 0.000 0.219 119 L C 1.902 178.800 176.870 0.047 0.000 1.116 119 L CA 0.469 55.352 54.840 0.071 0.000 0.844 119 L CB -0.470 41.649 42.059 0.100 0.000 0.970 119 L HN 0.624 nan 8.230 nan 0.000 0.457 120 G N 0.201 109.028 108.800 0.045 0.000 2.132 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 120 G C 0.166 175.056 174.900 -0.015 0.000 0.989 120 G CA -0.045 45.066 45.100 0.019 0.000 0.676 120 G HN 0.072 nan 8.290 nan 0.000 0.522 121 V N 3.098 122.985 119.914 -0.044 0.000 2.439 121 V HA 0.308 4.428 4.120 0.000 0.000 0.271 121 V C -0.954 175.039 176.094 -0.169 0.000 1.040 121 V CA -0.835 61.353 62.300 -0.186 0.000 1.002 121 V CB 0.930 32.460 31.823 -0.489 0.000 1.000 121 V HN 0.324 nan 8.190 nan 0.000 0.477 122 P HA 0.148 nan 4.420 nan 0.000 0.264 122 P C 0.997 178.244 177.300 -0.089 0.000 1.236 122 P CA 0.177 63.229 63.100 -0.080 0.000 0.811 122 P CB 0.780 32.443 31.700 -0.061 0.000 0.840 123 I N 1.877 122.428 120.570 -0.031 0.000 2.286 123 I HA -0.247 3.923 4.170 0.000 0.000 0.248 123 I C 2.564 178.678 176.117 -0.006 0.000 1.115 123 I CA 1.462 62.770 61.300 0.015 0.000 1.392 123 I CB -0.401 37.645 38.000 0.078 0.000 1.065 123 I HN 0.361 nan 8.210 nan 0.000 0.418 124 S N 0.682 116.373 115.700 -0.014 0.000 2.348 124 S HA -0.191 4.279 4.470 0.000 0.000 0.221 124 S C 2.242 176.825 174.600 -0.029 0.000 1.033 124 S CA 1.535 59.724 58.200 -0.019 0.000 1.010 124 S CB -0.200 62.991 63.200 -0.016 0.000 0.891 124 S HN 0.479 nan 8.310 nan 0.000 0.442 125 A N 0.367 123.164 122.820 -0.037 0.000 1.972 125 A HA -0.055 4.265 4.320 0.000 0.000 0.219 125 A C 2.327 179.883 177.584 -0.047 0.000 1.169 125 A CA 2.212 54.223 52.037 -0.043 0.000 0.635 125 A CB -1.434 17.535 19.000 -0.051 0.000 0.810 125 A HN 0.606 nan 8.150 nan 0.000 0.446 126 T N -0.367 114.157 114.554 -0.050 0.000 2.708 126 T HA -0.111 4.239 4.350 0.000 0.000 0.266 126 T C 1.873 176.551 174.700 -0.036 0.000 1.037 126 T CA 1.538 63.621 62.100 -0.028 0.000 1.146 126 T CB -0.436 68.422 68.868 -0.017 0.000 0.865 126 T HN 0.161 nan 8.240 nan 0.000 0.435 127 V N 1.661 121.550 119.914 -0.042 0.000 2.343 127 V HA -0.243 3.877 4.120 0.000 0.000 0.247 127 V C 2.633 178.691 176.094 -0.059 0.000 1.051 127 V CA 1.686 63.953 62.300 -0.056 0.000 1.036 127 V CB -0.741 31.059 31.823 -0.039 0.000 0.654 127 V HN 0.520 nan 8.190 nan 0.000 0.451 128 Q N -0.118 119.653 119.800 -0.047 0.000 2.030 128 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 128 Q C 2.455 178.419 176.000 -0.060 0.000 0.986 128 Q CA 1.986 57.761 55.803 -0.048 0.000 0.843 128 Q CB -0.495 28.221 28.738 -0.037 0.000 0.904 128 Q HN 0.672 nan 8.270 nan 0.000 0.420 129 A N 0.856 123.644 122.820 -0.053 0.000 1.908 129 A HA -0.194 4.126 4.320 0.000 0.000 0.218 129 A C 2.044 179.579 177.584 -0.081 0.000 1.181 129 A CA 1.335 53.342 52.037 -0.051 0.000 0.627 129 A CB -0.702 18.284 19.000 -0.022 0.000 0.818 129 A HN 0.339 nan 8.150 nan 0.000 0.445 130 I N -0.771 119.741 120.570 -0.097 0.000 2.315 130 I HA -0.236 3.934 4.170 0.000 0.000 0.248 130 I C 2.618 178.569 176.117 -0.277 0.000 1.117 130 I CA 0.998 62.193 61.300 -0.174 0.000 1.404 130 I CB -0.379 37.524 38.000 -0.161 0.000 1.071 130 I HN 0.314 nan 8.210 nan 0.000 0.419 131 Q N 0.749 120.446 119.800 -0.170 0.000 2.124 131 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 131 Q C 2.458 178.356 176.000 -0.170 0.000 0.977 131 Q CA 1.807 57.519 55.803 -0.151 0.000 0.850 131 Q CB -0.443 28.247 28.738 -0.081 0.000 0.901 131 Q HN 0.561 nan 8.270 nan 0.000 0.429 132 A N 0.494 123.228 122.820 -0.143 0.000 1.930 132 A HA -0.124 4.196 4.320 0.000 0.000 0.217 132 A C 2.164 179.647 177.584 -0.168 0.000 1.175 132 A CA 1.227 53.194 52.037 -0.116 0.000 0.627 132 A CB -0.443 18.512 19.000 -0.075 0.000 0.815 132 A HN 0.278 nan 8.150 nan 0.000 0.443 133 M N -0.837 118.605 119.600 -0.263 0.000 2.159 133 M HA -0.174 4.306 4.480 0.000 0.000 0.263 133 M C 2.273 178.268 176.300 -0.508 0.000 1.063 133 M CA 1.971 57.061 55.300 -0.350 0.000 1.110 133 M CB -0.385 31.952 32.600 -0.439 0.000 1.374 133 M HN 0.530 nan 8.290 nan 0.000 0.411 134 K N 0.627 120.611 120.400 -0.694 0.000 2.063 134 K HA -0.241 4.079 4.320 0.000 0.000 0.208 134 K C 1.849 178.394 176.600 -0.091 0.000 1.048 134 K CA 1.844 57.874 56.287 -0.429 0.000 0.928 134 K CB -0.082 32.285 32.500 -0.222 0.000 0.713 134 K HN 0.338 nan 8.250 nan 0.000 0.442 135 E N -0.057 120.086 120.200 -0.095 0.000 2.047 135 E HA -0.153 4.197 4.350 0.000 0.000 0.191 135 E C 1.873 178.467 176.600 -0.011 0.000 0.987 135 E CA 1.330 57.711 56.400 -0.030 0.000 0.799 135 E CB 0.116 29.796 29.700 -0.034 0.000 0.752 135 E HN 0.156 nan 8.360 nan 0.000 0.449 136 V N 1.016 120.912 119.914 -0.029 0.000 2.287 136 V HA -0.274 3.846 4.120 0.000 0.000 0.248 136 V C 2.428 178.540 176.094 0.030 0.000 1.053 136 V CA 2.234 64.532 62.300 -0.003 0.000 1.027 136 V CB -0.897 30.918 31.823 -0.013 0.000 0.646 136 V HN 0.389 nan 8.190 nan 0.000 0.447 137 T N 0.548 115.133 114.554 0.052 0.000 2.708 137 T HA -0.180 4.170 4.350 0.000 0.000 0.266 137 T C 2.050 176.818 174.700 0.113 0.000 1.037 137 T CA 1.696 63.872 62.100 0.127 0.000 1.146 137 T CB -0.483 68.558 68.868 0.289 0.000 0.865 137 T HN 0.580 nan 8.240 nan 0.000 0.435 138 A N 1.792 124.675 122.820 0.104 0.000 2.019 138 A HA -0.085 4.235 4.320 0.000 0.000 0.219 138 A C 2.514 180.132 177.584 0.056 0.000 1.164 138 A CA 1.948 54.036 52.037 0.084 0.000 0.644 138 A CB -0.799 18.247 19.000 0.076 0.000 0.805 138 A HN 0.602 nan 8.150 nan 0.000 0.449 139 S N -0.812 114.914 115.700 0.044 0.000 2.474 139 S HA 0.045 4.515 4.470 0.000 0.000 0.235 139 S C 1.580 176.201 174.600 0.034 0.000 0.997 139 S CA 1.255 59.475 58.200 0.033 0.000 0.949 139 S CB -0.371 62.844 63.200 0.025 0.000 0.766 139 S HN 0.457 nan 8.310 nan 0.000 0.517 140 L N 0.832 122.080 121.223 0.042 0.000 2.388 140 L HA 0.232 4.573 4.340 0.000 0.000 0.209 140 L C 2.305 179.199 176.870 0.040 0.000 1.061 140 L CA 0.519 55.383 54.840 0.039 0.000 0.834 140 L CB -0.021 42.064 42.059 0.043 0.000 1.029 140 L HN 0.376 nan 8.230 nan 0.000 0.473 141 V N -2.853 117.091 119.914 0.050 0.000 3.649 141 V HA 0.535 4.655 4.120 0.000 0.000 0.275 141 V C 0.854 176.973 176.094 0.042 0.000 1.281 141 V CA 0.106 62.434 62.300 0.047 0.000 1.143 141 V CB -0.967 30.891 31.823 0.059 0.000 0.892 141 V HN 0.394 nan 8.190 nan 0.000 0.441 142 G N 1.023 109.848 108.800 0.041 0.000 2.712 142 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 142 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 142 G C -1.281 173.643 174.900 0.040 0.000 1.321 142 G CA -0.219 44.901 45.100 0.035 0.000 0.813 142 G HN 0.290 nan 8.290 nan 0.000 0.599 143 P HA -0.132 nan 4.420 nan 0.000 0.215 143 P C 1.080 178.403 177.300 0.039 0.000 1.157 143 P CA 2.011 65.132 63.100 0.035 0.000 0.874 143 P CB 0.034 31.750 31.700 0.027 0.000 0.790 144 D N 0.131 120.551 120.400 0.034 0.000 2.084 144 D HA -0.108 4.532 4.640 0.000 0.000 0.194 144 D C 2.203 178.530 176.300 0.045 0.000 0.990 144 D CA 1.846 55.867 54.000 0.034 0.000 0.826 144 D CB -1.029 39.787 40.800 0.026 0.000 0.971 144 D HN 0.135 nan 8.370 nan 0.000 0.453 145 A N 0.392 123.240 122.820 0.047 0.000 2.015 145 A HA 0.071 4.391 4.320 0.000 0.000 0.219 145 A C 2.303 179.935 177.584 0.080 0.000 1.163 145 A CA 1.786 53.857 52.037 0.057 0.000 0.646 145 A CB -0.877 18.152 19.000 0.048 0.000 0.806 145 A HN 0.297 nan 8.150 nan 0.000 0.448 146 G N -0.296 108.553 108.800 0.081 0.000 2.408 146 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 146 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 146 G C 1.627 176.596 174.900 0.115 0.000 1.150 146 G CA 1.104 46.270 45.100 0.109 0.000 0.776 146 G HN 0.559 nan 8.290 nan 0.000 0.542 147 K N 0.165 120.613 120.400 0.080 0.000 2.057 147 K HA -0.068 4.252 4.320 0.000 0.000 0.206 147 K C 2.363 178.997 176.600 0.058 0.000 1.050 147 K CA 1.446 57.770 56.287 0.063 0.000 0.935 147 K CB -0.071 32.454 32.500 0.042 0.000 0.715 147 K HN 0.239 nan 8.250 nan 0.000 0.439 148 E N 0.370 120.612 120.200 0.069 0.000 2.072 148 E HA -0.140 4.210 4.350 0.000 0.000 0.191 148 E C 1.888 178.571 176.600 0.137 0.000 0.985 148 E CA 1.357 57.811 56.400 0.091 0.000 0.801 148 E CB 0.012 29.783 29.700 0.118 0.000 0.750 148 E HN 0.198 nan 8.360 nan 0.000 0.452 149 M N -0.324 119.353 119.600 0.128 0.000 2.175 149 M HA 0.013 4.493 4.480 0.000 0.000 0.264 149 M C 2.276 178.620 176.300 0.074 0.000 1.063 149 M CA 1.515 56.855 55.300 0.067 0.000 1.119 149 M CB -1.311 31.327 32.600 0.063 0.000 1.377 149 M HN 0.318 nan 8.290 nan 0.000 0.415 150 G N -0.169 108.752 108.800 0.202 0.000 2.469 150 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 150 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 150 G C 1.652 176.612 174.900 0.100 0.000 1.136 150 G CA 1.023 46.273 45.100 0.250 0.000 0.759 150 G HN 0.345 nan 8.290 nan 0.000 0.562 151 V N -0.017 119.853 119.914 -0.073 0.000 2.287 151 V HA -0.245 3.875 4.120 0.000 0.000 0.248 151 V C 2.454 178.328 176.094 -0.367 0.000 1.053 151 V CA 1.884 64.012 62.300 -0.287 0.000 1.027 151 V CB -0.719 30.769 31.823 -0.559 0.000 0.646 151 V HN 0.490 nan 8.190 nan 0.000 0.447 152 Y N -1.789 118.508 120.300 -0.004 0.000 2.373 152 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 152 Y C 2.151 178.077 175.900 0.043 0.000 1.129 152 Y CA 0.833 58.913 58.100 -0.034 0.000 1.226 152 Y CB -0.619 37.746 38.460 -0.157 0.000 1.000 152 Y HN 0.157 nan 8.280 nan 0.000 0.549 153 F N 0.446 120.491 119.950 0.157 0.000 2.163 153 F HA -0.142 4.385 4.527 0.000 0.000 0.297 153 F C 1.928 177.758 175.800 0.051 0.000 1.094 153 F CA 1.112 59.171 58.000 0.098 0.000 1.290 153 F CB -0.699 38.342 39.000 0.068 0.000 1.017 153 F HN 0.011 nan 8.300 nan 0.000 0.483 154 D N -1.377 119.163 120.400 0.233 0.000 2.144 154 D HA -0.214 4.426 4.640 0.000 0.000 0.199 154 D C 2.068 178.428 176.300 0.100 0.000 0.984 154 D CA 1.046 55.115 54.000 0.116 0.000 0.834 154 D CB -0.633 40.207 40.800 0.067 0.000 0.955 154 D HN 0.277 nan 8.370 nan 0.000 0.465 155 Y N 1.101 121.402 120.300 0.002 0.000 2.145 155 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 155 Y C 2.208 178.121 175.900 0.021 0.000 1.145 155 Y CA 1.317 59.418 58.100 0.002 0.000 1.148 155 Y CB -0.188 38.279 38.460 0.012 0.000 0.981 155 Y HN -0.087 nan 8.280 nan 0.000 0.507 156 I N -1.290 119.421 120.570 0.236 0.000 2.208 156 I HA -0.403 3.767 4.170 0.000 0.000 0.245 156 I C 2.456 178.556 176.117 -0.028 0.000 1.097 156 I CA 1.240 62.603 61.300 0.106 0.000 1.363 156 I CB -0.665 37.384 38.000 0.081 0.000 1.051 156 I HN 0.344 nan 8.210 nan 0.000 0.413 157 C N 0.075 119.363 119.300 -0.020 0.000 2.429 157 C HA -0.142 4.318 4.460 0.000 0.000 0.277 157 C C 3.190 178.139 174.990 -0.069 0.000 1.262 157 C CA 1.304 60.291 59.018 -0.052 0.000 1.733 157 C CB -0.892 26.832 27.740 -0.027 0.000 2.010 157 C HN 0.490 nan 8.230 nan 0.000 0.483 158 S N 0.434 116.074 115.700 -0.100 0.000 2.402 158 S HA -0.047 4.423 4.470 0.000 0.000 0.229 158 S C 1.993 176.495 174.600 -0.163 0.000 1.021 158 S CA 1.305 59.420 58.200 -0.141 0.000 0.974 158 S CB -0.493 62.587 63.200 -0.199 0.000 0.800 158 S HN 0.779 nan 8.310 nan 0.000 0.484 159 G N 0.976 109.661 108.800 -0.191 0.000 2.471 159 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 159 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 159 G C 1.194 176.043 174.900 -0.085 0.000 1.125 159 G CA 0.278 45.285 45.100 -0.155 0.000 0.775 159 G HN 0.442 nan 8.290 nan 0.000 0.548 160 L N 0.594 121.782 121.223 -0.058 0.000 2.375 160 L HA 0.156 4.496 4.340 0.000 0.000 0.215 160 L C 1.511 178.378 176.870 -0.006 0.000 1.108 160 L CA -0.183 54.650 54.840 -0.012 0.000 0.830 160 L CB -0.046 42.030 42.059 0.029 0.000 0.959 160 L HN 0.064 nan 8.230 nan 0.000 0.457 161 S N 0.000 115.682 115.700 -0.031 0.000 2.498 161 S HA 0.000 4.470 4.470 0.000 0.000 0.327 161 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 161 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517