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 3i9e_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IA 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 0.000 176.099 176.300 -0.334 0.000 1.140 1 M CA 0.000 55.125 55.300 -0.291 0.000 0.988 1 M CB 0.000 32.353 32.600 -0.411 0.000 1.302 2 E N 2.266 122.259 120.200 -0.346 0.000 2.301 2 E HA 0.339 4.689 4.350 0.000 0.000 0.275 2 E C -2.281 174.067 176.600 -0.420 0.000 1.030 2 E CA 0.141 56.395 56.400 -0.243 0.000 0.852 2 E CB 0.803 30.415 29.700 -0.147 0.000 1.060 2 E HN 0.585 nan 8.360 nan 0.000 0.401 3 Y N 2.209 122.480 120.300 -0.048 0.000 2.391 3 Y HA 0.450 5.000 4.550 0.000 0.000 0.341 3 Y C 0.373 176.229 175.900 -0.074 0.000 0.965 3 Y CA -0.869 57.197 58.100 -0.056 0.000 1.067 3 Y CB 1.908 40.337 38.460 -0.052 0.000 1.199 3 Y HN 0.299 nan 8.280 nan 0.000 0.450 4 R N 2.828 123.371 120.500 0.072 0.000 2.664 4 R HA 0.466 4.806 4.340 0.000 0.000 0.286 4 R C -0.258 176.039 176.300 -0.005 0.000 0.967 4 R CA -0.711 55.392 56.100 0.005 0.000 0.933 4 R CB 2.227 32.520 30.300 -0.012 0.000 1.146 4 R HN 0.630 nan 8.270 nan 0.000 0.468 5 L N 0.888 122.078 121.223 -0.055 0.000 2.815 5 L HA 0.230 4.570 4.340 0.000 0.000 0.241 5 L C 0.300 177.118 176.870 -0.087 0.000 1.047 5 L CA 1.366 56.169 54.840 -0.063 0.000 0.939 5 L CB 0.029 42.031 42.059 -0.094 0.000 1.490 5 L HN 0.842 nan 8.230 nan 0.000 0.510 6 K N -0.141 120.188 120.400 -0.119 0.000 8.293 6 K HA -0.054 4.266 4.320 0.000 0.000 0.230 6 K C 0.306 176.731 176.600 -0.293 0.000 1.543 6 K CA 0.658 56.856 56.287 -0.149 0.000 1.034 6 K CB -1.432 30.986 32.500 -0.138 0.000 0.405 6 K HN 0.622 nan 8.250 nan 0.000 0.519 7 A N -0.052 122.389 122.820 -0.631 0.000 2.438 7 A HA -0.026 4.294 4.320 0.000 0.000 0.686 7 A C -1.060 176.085 177.584 -0.732 0.000 0.140 7 A CA 1.143 52.769 52.037 -0.686 0.000 0.026 7 A CB -1.449 17.413 19.000 -0.229 0.000 3.973 7 A HN 0.621 nan 8.150 nan 0.000 0.548 8 Y N -1.080 119.139 120.300 -0.135 0.000 2.544 8 Y HA 0.589 5.139 4.550 0.000 0.000 0.342 8 Y C 0.460 176.541 175.900 0.301 0.000 1.062 8 Y CA -1.087 57.013 58.100 0.001 0.000 1.023 8 Y CB 1.274 39.667 38.460 -0.112 0.000 1.308 8 Y HN 0.742 nan 8.280 nan 0.000 0.457 9 Y N 1.630 122.100 120.300 0.284 0.000 2.394 9 Y HA 0.320 4.870 4.550 0.000 0.000 0.351 9 Y C 0.674 176.770 175.900 0.326 0.000 1.272 9 Y CA -0.606 57.640 58.100 0.244 0.000 1.508 9 Y CB 0.664 39.223 38.460 0.166 0.000 1.369 9 Y HN 0.425 nan 8.280 nan 0.000 0.639 10 R N 0.803 121.541 120.500 0.398 0.000 2.663 10 R HA 0.149 4.489 4.340 0.000 0.000 0.267 10 R C -0.872 175.522 176.300 0.157 0.000 1.038 10 R CA -0.330 55.920 56.100 0.249 0.000 0.886 10 R CB 2.185 32.620 30.300 0.225 0.000 1.249 10 R HN 0.819 nan 8.270 nan 0.000 0.463 11 E N 1.445 121.701 120.200 0.093 0.000 3.161 11 E HA 0.330 4.680 4.350 0.000 0.000 0.197 11 E C 0.799 177.421 176.600 0.037 0.000 1.204 11 E CA 0.937 57.378 56.400 0.069 0.000 1.180 11 E CB -0.200 29.539 29.700 0.066 0.000 2.346 11 E HN 0.635 nan 8.360 nan 0.000 0.537 12 G N -0.075 108.737 108.800 0.020 0.000 2.908 12 G HA2 0.185 4.145 3.960 0.000 0.000 0.188 12 G HA3 0.185 4.145 3.960 0.000 0.000 0.188 12 G C -0.836 174.056 174.900 -0.013 0.000 1.903 12 G CA 0.281 45.384 45.100 0.005 0.000 0.883 12 G HN 0.410 nan 8.290 nan 0.000 0.515 13 E N 0.402 120.587 120.200 -0.025 0.000 4.743 13 E HA -0.123 4.227 4.350 0.000 0.000 0.393 13 E C -0.732 175.843 176.600 -0.042 0.000 0.776 13 E CA 0.023 56.395 56.400 -0.046 0.000 1.154 13 E CB -0.067 29.581 29.700 -0.087 0.000 0.655 13 E HN 0.156 nan 8.360 nan 0.000 0.358 14 K N 4.050 124.429 120.400 -0.035 0.000 2.453 14 K HA -0.010 4.310 4.320 0.000 0.000 0.280 14 K C -1.756 174.823 176.600 -0.034 0.000 1.045 14 K CA -1.431 54.839 56.287 -0.029 0.000 1.059 14 K CB -0.021 32.464 32.500 -0.024 0.000 0.901 14 K HN 0.238 nan 8.250 nan 0.000 0.475 15 P HA -0.265 nan 4.420 nan 0.000 0.216 15 P C 1.224 178.511 177.300 -0.021 0.000 1.157 15 P CA 1.830 64.919 63.100 -0.018 0.000 0.880 15 P CB 0.119 31.821 31.700 0.002 0.000 0.791 16 S N -0.785 114.903 115.700 -0.020 0.000 2.402 16 S HA -0.219 4.251 4.470 0.000 0.000 0.233 16 S C 2.003 176.592 174.600 -0.019 0.000 1.030 16 S CA 1.340 59.529 58.200 -0.018 0.000 1.003 16 S CB -1.451 61.738 63.200 -0.018 0.000 0.813 16 S HN 0.170 nan 8.310 nan 0.000 0.477 17 A N 2.520 125.323 122.820 -0.027 0.000 1.828 17 A HA 0.086 4.406 4.320 0.000 0.000 0.215 17 A C 2.229 179.794 177.584 -0.032 0.000 1.203 17 A CA 1.683 53.701 52.037 -0.030 0.000 0.614 17 A CB -1.084 17.891 19.000 -0.042 0.000 0.844 17 A HN 0.448 nan 8.150 nan 0.000 0.445 18 L N -0.575 120.612 121.223 -0.060 0.000 1.978 18 L HA -0.197 4.143 4.340 0.000 0.000 0.218 18 L C 2.567 179.441 176.870 0.007 0.000 1.075 18 L CA 2.366 57.168 54.840 -0.063 0.000 0.767 18 L CB -1.021 40.948 42.059 -0.150 0.000 0.890 18 L HN 0.373 nan 8.230 nan 0.000 0.434 19 R N -0.788 119.713 120.500 0.002 0.000 2.133 19 R HA -0.184 4.156 4.340 0.000 0.000 0.247 19 R C 2.404 178.711 176.300 0.012 0.000 1.151 19 R CA 1.210 57.316 56.100 0.009 0.000 0.971 19 R CB -0.176 30.120 30.300 -0.006 0.000 0.866 19 R HN 0.101 nan 8.270 nan 0.000 0.447 20 R N -0.364 120.139 120.500 0.006 0.000 2.276 20 R HA 0.093 4.433 4.340 0.000 0.000 0.203 20 R C 0.656 176.967 176.300 0.019 0.000 1.017 20 R CA 1.058 57.163 56.100 0.008 0.000 1.010 20 R CB 0.023 30.323 30.300 0.000 0.000 0.900 20 R HN 0.249 nan 8.270 nan 0.000 0.469 21 A N -0.962 121.875 122.820 0.028 0.000 2.460 21 A HA 0.383 4.703 4.320 0.000 0.000 0.258 21 A C 1.055 178.682 177.584 0.072 0.000 1.300 21 A CA 0.443 52.507 52.037 0.046 0.000 0.913 21 A CB -0.076 18.951 19.000 0.045 0.000 1.031 21 A HN 0.320 nan 8.150 nan 0.000 0.512 22 G N -0.242 108.596 108.800 0.063 0.000 2.179 22 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 22 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 22 G C -0.046 174.914 174.900 0.099 0.000 0.977 22 G CA 0.522 45.665 45.100 0.072 0.000 0.641 22 G HN 0.430 nan 8.290 nan 0.000 0.533 23 K N 0.066 120.548 120.400 0.136 0.000 2.206 23 K HA 0.686 5.006 4.320 0.000 0.000 0.264 23 K C -0.216 176.468 176.600 0.139 0.000 0.967 23 K CA -1.388 55.023 56.287 0.206 0.000 0.844 23 K CB 2.086 34.869 32.500 0.472 0.000 1.099 23 K HN 0.537 nan 8.250 nan 0.000 0.441 24 L N 3.277 124.535 121.223 0.058 0.000 2.259 24 L HA 0.435 4.775 4.340 0.000 0.000 0.288 24 L C -2.594 174.246 176.870 -0.051 0.000 1.051 24 L CA -1.515 53.288 54.840 -0.061 0.000 0.824 24 L CB 0.803 42.715 42.059 -0.245 0.000 1.206 24 L HN 0.296 nan 8.230 nan 0.000 0.429 25 P HA 0.406 nan 4.420 nan 0.000 0.269 25 P C 0.000 177.202 177.300 -0.164 0.000 1.211 25 P CA 0.172 63.297 63.100 0.042 0.000 0.781 25 P CB 0.742 32.491 31.700 0.081 0.000 0.877 26 G N -1.176 107.519 108.800 -0.174 0.000 2.435 26 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 26 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 26 G C -1.775 173.015 174.900 -0.183 0.000 1.240 26 G CA -0.137 44.630 45.100 -0.554 0.000 0.872 26 G HN 0.620 nan 8.290 nan 0.000 0.480 27 V N -0.721 119.100 119.914 -0.155 0.000 3.282 27 V HA 0.829 4.949 4.120 0.000 0.000 0.295 27 V C -1.564 174.566 176.094 0.060 0.000 1.451 27 V CA -0.806 61.536 62.300 0.071 0.000 1.062 27 V CB 2.221 34.188 31.823 0.239 0.000 1.128 27 V HN 0.890 nan 8.190 nan 0.000 0.456 28 M N 4.138 123.794 119.600 0.094 0.000 2.327 28 M HA 0.730 5.210 4.480 0.000 0.000 0.298 28 M C -1.858 174.493 176.300 0.085 0.000 1.065 28 M CA -0.464 54.847 55.300 0.019 0.000 0.916 28 M CB 2.092 34.726 32.600 0.056 0.000 1.630 28 M HN 0.781 nan 8.290 nan 0.000 0.442 29 Y N 0.852 121.239 120.300 0.145 0.000 2.641 29 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 29 Y C -1.493 174.508 175.900 0.169 0.000 1.174 29 Y CA -1.659 56.502 58.100 0.102 0.000 1.057 29 Y CB 1.244 39.723 38.460 0.032 0.000 1.322 29 Y HN 0.800 nan 8.280 nan 0.000 0.457 30 N N 0.124 119.036 118.700 0.354 0.000 4.851 30 N HA 0.073 4.813 4.740 0.000 0.000 0.190 30 N C -0.224 175.281 175.510 -0.009 0.000 1.101 30 N CA -0.579 52.632 53.050 0.267 0.000 0.958 30 N CB 0.971 39.730 38.487 0.452 0.000 1.570 30 N HN 0.902 nan 8.380 nan 0.000 0.601 31 R N -0.674 119.758 120.500 -0.114 0.000 2.445 31 R HA -0.311 4.029 4.340 0.000 0.000 0.259 31 R C 0.850 177.090 176.300 -0.100 0.000 1.064 31 R CA 2.846 58.839 56.100 -0.179 0.000 0.969 31 R CB -0.477 29.683 30.300 -0.234 0.000 0.865 31 R HN 0.651 nan 8.270 nan 0.000 0.486 32 H N -1.836 117.295 119.070 0.102 0.000 2.332 32 H HA 0.129 4.685 4.556 0.000 0.000 0.316 32 H C 0.605 175.976 175.328 0.072 0.000 1.069 32 H CA 0.124 56.216 56.048 0.073 0.000 1.484 32 H CB -0.787 29.011 29.762 0.061 0.000 1.496 32 H HN 0.076 nan 8.280 nan 0.000 0.623 33 L N 1.453 122.785 121.223 0.182 0.000 2.365 33 L HA 0.435 4.775 4.340 0.000 0.000 0.267 33 L C -0.394 176.552 176.870 0.127 0.000 1.033 33 L CA -0.487 54.427 54.840 0.124 0.000 0.802 33 L CB 1.359 43.477 42.059 0.098 0.000 1.267 33 L HN 0.301 nan 8.230 nan 0.000 0.457 34 N N 1.927 120.688 118.700 0.102 0.000 2.905 34 N HA 0.339 5.079 4.740 0.000 0.000 0.255 34 N C -1.825 173.730 175.510 0.075 0.000 1.199 34 N CA -0.449 52.685 53.050 0.139 0.000 0.911 34 N CB 1.169 39.739 38.487 0.137 0.000 1.550 34 N HN 0.724 nan 8.380 nan 0.000 0.599 35 R N 1.874 122.408 120.500 0.057 0.000 2.744 35 R HA 0.416 4.756 4.340 0.000 0.000 0.279 35 R C -0.446 175.881 176.300 0.045 0.000 0.977 35 R CA -0.917 55.180 56.100 -0.006 0.000 0.906 35 R CB 2.238 32.436 30.300 -0.171 0.000 1.197 35 R HN 0.259 nan 8.270 nan 0.000 0.463 36 K N 2.196 122.632 120.400 0.059 0.000 2.336 36 K HA 0.115 4.435 4.320 0.000 0.000 0.290 36 K C 0.519 177.214 176.600 0.159 0.000 1.067 36 K CA -0.205 56.150 56.287 0.113 0.000 0.962 36 K CB 0.492 33.057 32.500 0.109 0.000 1.008 36 K HN 0.388 nan 8.250 nan 0.000 0.467 37 V N 1.109 121.128 119.914 0.175 0.000 3.547 37 V HA 0.669 4.789 4.120 0.000 0.000 0.289 37 V C -0.964 175.325 176.094 0.326 0.000 1.226 37 V CA -0.746 61.700 62.300 0.243 0.000 0.966 37 V CB 0.953 32.890 31.823 0.190 0.000 1.255 37 V HN 0.807 nan 8.190 nan 0.000 0.466 38 Y N -0.055 120.297 120.300 0.087 0.000 2.101 38 Y HA 0.565 5.115 4.550 0.000 0.000 0.312 38 Y C -1.103 174.796 175.900 -0.001 0.000 1.256 38 Y CA -0.582 57.542 58.100 0.040 0.000 1.540 38 Y CB -0.434 38.074 38.460 0.080 0.000 1.304 38 Y HN 1.092 nan 8.280 nan 0.000 0.375 39 V N 0.307 120.127 119.914 -0.158 0.000 3.403 39 V HA 0.544 4.664 4.120 0.000 0.000 0.305 39 V C 0.035 176.042 176.094 -0.145 0.000 1.060 39 V CA -0.192 61.956 62.300 -0.254 0.000 1.053 39 V CB 1.768 33.639 31.823 0.080 0.000 1.198 39 V HN 0.905 nan 8.190 nan 0.000 0.447 40 D N 0.193 120.541 120.400 -0.086 0.000 2.277 40 D HA 0.170 4.810 4.640 0.000 0.000 0.249 40 D C 0.869 177.227 176.300 0.095 0.000 1.134 40 D CA -0.205 53.824 54.000 0.048 0.000 0.863 40 D CB 1.744 42.587 40.800 0.072 0.000 1.143 40 D HN 0.739 nan 8.370 nan 0.000 0.458 41 L N 4.268 125.539 121.223 0.079 0.000 1.970 41 L HA -0.237 4.103 4.340 0.000 0.000 0.212 41 L C 2.278 179.226 176.870 0.130 0.000 1.071 41 L CA 1.340 56.218 54.840 0.064 0.000 0.751 41 L CB -0.216 41.858 42.059 0.024 0.000 0.889 41 L HN 0.372 nan 8.230 nan 0.000 0.432 42 V N 0.302 120.278 119.914 0.103 0.000 2.226 42 V HA -0.392 3.728 4.120 0.000 0.000 0.254 42 V C 2.615 178.782 176.094 0.121 0.000 1.065 42 V CA 2.374 64.734 62.300 0.100 0.000 1.039 42 V CB -0.857 31.015 31.823 0.081 0.000 0.653 42 V HN 0.538 nan 8.190 nan 0.000 0.450 43 E N -0.543 119.729 120.200 0.120 0.000 2.038 43 E HA -0.247 4.103 4.350 0.000 0.000 0.195 43 E C 2.035 178.721 176.600 0.144 0.000 1.000 43 E CA 1.719 58.184 56.400 0.110 0.000 0.803 43 E CB -0.636 29.114 29.700 0.084 0.000 0.750 43 E HN 0.623 nan 8.360 nan 0.000 0.448 44 F N 2.777 122.752 119.950 0.041 0.000 2.087 44 F HA -0.291 4.236 4.527 0.000 0.000 0.299 44 F C 2.045 177.899 175.800 0.090 0.000 1.100 44 F CA 2.027 60.068 58.000 0.069 0.000 1.226 44 F CB -0.189 38.835 39.000 0.039 0.000 0.983 44 F HN -0.009 nan 8.300 nan 0.000 0.479 45 D N 0.473 121.085 120.400 0.354 0.000 2.108 45 D HA -0.246 4.394 4.640 0.000 0.000 0.190 45 D C 2.202 178.574 176.300 0.119 0.000 0.995 45 D CA 1.942 56.091 54.000 0.248 0.000 0.834 45 D CB -0.254 40.653 40.800 0.177 0.000 0.967 45 D HN 0.334 nan 8.370 nan 0.000 0.446 46 K N -0.034 120.418 120.400 0.086 0.000 2.089 46 K HA -0.171 4.149 4.320 0.000 0.000 0.210 46 K C 2.226 178.835 176.600 0.014 0.000 1.048 46 K CA 1.267 57.586 56.287 0.053 0.000 0.926 46 K CB -0.132 32.401 32.500 0.055 0.000 0.714 46 K HN 0.119 nan 8.250 nan 0.000 0.448 47 V N 0.583 120.476 119.914 -0.035 0.000 2.239 47 V HA -0.219 3.901 4.120 0.000 0.000 0.242 47 V C 1.965 177.899 176.094 -0.265 0.000 1.038 47 V CA 1.737 63.962 62.300 -0.126 0.000 1.002 47 V CB -0.581 31.142 31.823 -0.167 0.000 0.641 47 V HN 0.206 nan 8.190 nan 0.000 0.449 48 F N 1.175 120.832 119.950 -0.488 0.000 2.216 48 F HA -0.134 4.393 4.527 0.000 0.000 0.300 48 F C 2.619 178.278 175.800 -0.234 0.000 1.085 48 F CA 1.367 59.093 58.000 -0.457 0.000 1.326 48 F CB -0.206 38.432 39.000 -0.603 0.000 1.027 48 F HN -0.055 nan 8.300 nan 0.000 0.497 49 R N 0.291 120.794 120.500 0.005 0.000 2.154 49 R HA -0.183 4.157 4.340 0.000 0.000 0.248 49 R C 1.942 178.164 176.300 -0.130 0.000 1.155 49 R CA 1.451 57.552 56.100 0.001 0.000 0.979 49 R CB -0.823 29.503 30.300 0.044 0.000 0.869 49 R HN 0.460 nan 8.270 nan 0.000 0.452 50 Q N -0.536 119.148 119.800 -0.194 0.000 2.159 50 Q HA 0.185 4.525 4.340 0.000 0.000 0.194 50 Q C 2.119 177.911 176.000 -0.348 0.000 0.968 50 Q CA 0.967 56.667 55.803 -0.171 0.000 0.837 50 Q CB -0.667 28.036 28.738 -0.059 0.000 0.920 50 Q HN 0.186 nan 8.270 nan 0.000 0.485 51 A N 1.639 124.032 122.820 -0.711 0.000 1.952 51 A HA -0.121 4.199 4.320 0.000 0.000 0.206 51 A C 1.118 178.216 177.584 -0.810 0.000 1.213 51 A CA 2.294 53.847 52.037 -0.808 0.000 0.690 51 A CB -0.986 17.543 19.000 -0.784 0.000 0.854 51 A HN 0.543 nan 8.150 nan 0.000 0.485 52 S N -1.936 112.922 115.700 -1.403 0.000 3.926 52 S HA -0.063 4.407 4.470 0.000 0.000 0.478 52 S C 0.439 174.455 174.600 -0.973 0.000 0.830 52 S CA 1.124 58.347 58.200 -1.629 0.000 1.318 52 S CB -2.531 60.115 63.200 -0.924 0.000 0.848 52 S HN 2.264 nan 8.310 nan 0.000 0.628 53 I N -1.200 119.059 120.570 -0.520 0.000 4.613 53 I HA -0.305 3.865 4.170 0.000 0.000 0.257 53 I C 0.433 176.310 176.117 -0.400 0.000 1.288 53 I CA 2.293 63.427 61.300 -0.276 0.000 2.128 53 I CB -2.035 35.889 38.000 -0.127 0.000 2.143 53 I HN 0.672 nan 8.210 nan 0.000 0.442 54 H N -0.730 118.108 119.070 -0.387 0.000 2.800 54 H HA 0.393 4.949 4.556 0.000 0.000 0.257 54 H C 0.305 175.317 175.328 -0.526 0.000 0.967 54 H CA 0.862 56.611 56.048 -0.500 0.000 1.192 54 H CB 0.304 29.615 29.762 -0.751 0.000 1.441 54 H HN 0.628 nan 8.280 nan 0.000 0.461 55 H N 0.285 119.387 119.070 0.053 0.000 2.600 55 H HA 0.307 4.863 4.556 0.000 0.000 0.357 55 H C 0.013 175.366 175.328 0.041 0.000 1.106 55 H CA -0.843 55.251 56.048 0.077 0.000 1.193 55 H CB 1.834 31.707 29.762 0.185 0.000 1.594 55 H HN -0.190 nan 8.280 nan 0.000 0.526 56 V N 3.414 123.427 119.914 0.166 0.000 2.872 56 V HA -0.031 4.089 4.120 0.000 0.000 0.307 56 V C 0.680 176.841 176.094 0.112 0.000 1.072 56 V CA 0.223 62.574 62.300 0.084 0.000 1.148 56 V CB -0.009 31.837 31.823 0.038 0.000 0.954 56 V HN 0.444 nan 8.190 nan 0.000 0.490 57 I N 2.823 123.401 120.570 0.013 0.000 2.863 57 I HA 0.421 4.591 4.170 0.000 0.000 0.311 57 I C 0.658 176.719 176.117 -0.092 0.000 1.026 57 I CA 0.059 61.344 61.300 -0.025 0.000 1.077 57 I CB 1.884 39.796 38.000 -0.147 0.000 1.262 57 I HN 0.319 nan 8.210 nan 0.000 0.461 58 V N 1.698 121.551 119.914 -0.101 0.000 3.484 58 V HA 0.213 4.333 4.120 0.000 0.000 0.252 58 V C 1.449 177.451 176.094 -0.153 0.000 1.282 58 V CA 0.143 62.379 62.300 -0.108 0.000 1.104 58 V CB -0.246 31.541 31.823 -0.060 0.000 0.868 58 V HN 0.803 nan 8.190 nan 0.000 0.457 59 L N 0.048 121.158 121.223 -0.189 0.000 3.449 59 L HA -0.543 3.797 4.340 0.000 0.000 0.077 59 L C 1.962 178.768 176.870 -0.106 0.000 4.433 59 L CA 2.591 57.309 54.840 -0.204 0.000 0.491 59 L CB -1.268 40.614 42.059 -0.295 0.000 3.547 59 L HN 0.726 nan 8.230 nan 0.000 0.760 60 E N -0.883 119.274 120.200 -0.071 0.000 4.562 60 E HA -0.313 4.037 4.350 0.000 0.000 0.293 60 E C 0.530 177.146 176.600 0.027 0.000 0.724 60 E CA 1.106 57.495 56.400 -0.018 0.000 1.636 60 E CB -1.443 28.247 29.700 -0.016 0.000 1.797 60 E HN 0.577 nan 8.360 nan 0.000 0.420 61 L N -1.673 119.566 121.223 0.026 0.000 1.697 61 L HA -0.221 4.119 4.340 0.000 0.000 0.351 61 L C -2.093 174.825 176.870 0.080 0.000 1.100 61 L CA 1.106 56.006 54.840 0.101 0.000 1.229 61 L CB -1.338 40.878 42.059 0.261 0.000 0.585 61 L HN 0.260 nan 8.230 nan 0.000 0.258 62 P HA 0.248 nan 4.420 nan 0.000 0.306 62 P C -0.797 176.450 177.300 -0.088 0.000 1.309 62 P CA 0.075 63.147 63.100 -0.047 0.000 0.759 62 P CB 0.440 32.061 31.700 -0.132 0.000 1.314 63 D N -1.304 119.042 120.400 -0.092 0.000 2.716 63 D HA -0.123 4.517 4.640 0.000 0.000 0.239 63 D C 0.451 176.755 176.300 0.007 0.000 1.125 63 D CA 1.161 55.131 54.000 -0.050 0.000 0.681 63 D CB -1.865 38.893 40.800 -0.071 0.000 1.070 63 D HN 0.716 nan 8.370 nan 0.000 0.432 64 G N 0.877 109.678 108.800 0.003 0.000 2.318 64 G HA2 -0.306 3.654 3.960 0.000 0.000 0.272 64 G HA3 -0.306 3.654 3.960 0.000 0.000 0.272 64 G C 0.359 175.276 174.900 0.028 0.000 0.845 64 G CA 1.115 46.223 45.100 0.013 0.000 1.153 64 G HN 0.537 nan 8.290 nan 0.000 0.460 65 Q N -0.836 118.990 119.800 0.044 0.000 2.286 65 Q HA 0.732 5.072 4.340 0.000 0.000 0.250 65 Q C -0.003 176.016 176.000 0.031 0.000 1.021 65 Q CA -0.706 55.130 55.803 0.056 0.000 0.930 65 Q CB 1.979 30.783 28.738 0.110 0.000 1.266 65 Q HN 0.197 nan 8.270 nan 0.000 0.491 66 S N 0.760 116.472 115.700 0.020 0.000 2.849 66 S HA 0.237 4.707 4.470 0.000 0.000 0.141 66 S C -0.837 173.753 174.600 -0.018 0.000 1.109 66 S CA -0.381 57.816 58.200 -0.005 0.000 1.106 66 S CB 0.064 63.258 63.200 -0.009 0.000 1.637 66 S HN 0.328 nan 8.310 nan 0.000 0.457 67 L N 3.991 125.199 121.223 -0.025 0.000 2.278 67 L HA 0.388 4.728 4.340 0.000 0.000 0.287 67 L C -2.056 174.767 176.870 -0.079 0.000 1.072 67 L CA -1.847 52.968 54.840 -0.041 0.000 0.819 67 L CB 0.675 42.715 42.059 -0.031 0.000 1.176 67 L HN 0.185 nan 8.230 nan 0.000 0.435 68 P HA 0.122 nan 4.420 nan 0.000 0.280 68 P C -0.707 176.531 177.300 -0.102 0.000 1.300 68 P CA -0.224 62.828 63.100 -0.080 0.000 0.785 68 P CB 0.755 32.419 31.700 -0.060 0.000 0.874 69 T N 1.513 115.994 114.554 -0.122 0.000 2.863 69 T HA 0.573 4.923 4.350 0.000 0.000 0.285 69 T C -0.485 174.194 174.700 -0.035 0.000 1.009 69 T CA -0.956 61.083 62.100 -0.102 0.000 0.989 69 T CB 1.668 70.451 68.868 -0.141 0.000 1.004 69 T HN 0.281 nan 8.240 nan 0.000 0.455 70 L N 3.567 124.807 121.223 0.029 0.000 2.324 70 L HA 0.541 4.881 4.340 0.000 0.000 0.274 70 L C 0.104 177.110 176.870 0.226 0.000 1.012 70 L CA -1.137 53.759 54.840 0.094 0.000 0.859 70 L CB 1.100 43.182 42.059 0.039 0.000 1.224 70 L HN 0.786 nan 8.230 nan 0.000 0.429 71 V N 5.832 125.946 119.914 0.334 0.000 2.625 71 V HA -0.094 4.026 4.120 0.000 0.000 0.305 71 V C 1.194 177.421 176.094 0.222 0.000 1.055 71 V CA 0.972 63.477 62.300 0.341 0.000 1.209 71 V CB 0.759 32.828 31.823 0.410 0.000 0.877 71 V HN 0.980 nan 8.190 nan 0.000 0.489 72 R N 4.010 124.609 120.500 0.165 0.000 2.437 72 R HA 0.329 4.669 4.340 0.000 0.000 0.257 72 R C 0.367 176.732 176.300 0.108 0.000 0.927 72 R CA 0.140 56.335 56.100 0.159 0.000 1.078 72 R CB 0.252 30.652 30.300 0.168 0.000 1.161 72 R HN 0.873 nan 8.270 nan 0.000 0.529 73 Q N 0.142 119.975 119.800 0.055 0.000 2.518 73 Q HA 0.200 4.540 4.340 0.000 0.000 0.254 73 Q C -2.137 173.829 176.000 -0.057 0.000 0.962 73 Q CA -0.591 55.226 55.803 0.023 0.000 0.982 73 Q CB 2.273 31.043 28.738 0.053 0.000 1.516 73 Q HN 0.016 nan 8.270 nan 0.000 0.426 74 V N 3.787 123.651 119.914 -0.084 0.000 2.409 74 V HA 0.408 4.528 4.120 0.000 0.000 0.290 74 V C -0.801 175.230 176.094 -0.105 0.000 1.017 74 V CA -0.680 61.518 62.300 -0.170 0.000 0.841 74 V CB 1.637 33.278 31.823 -0.304 0.000 1.003 74 V HN 0.751 nan 8.190 nan 0.000 0.426 75 N N 5.691 124.350 118.700 -0.069 0.000 2.500 75 N HA 0.565 5.305 4.740 0.000 0.000 0.236 75 N C -0.456 175.015 175.510 -0.065 0.000 1.022 75 N CA -0.564 52.460 53.050 -0.044 0.000 0.935 75 N CB 1.086 39.564 38.487 -0.014 0.000 1.147 75 N HN 0.669 nan 8.380 nan 0.000 0.512 76 L N -0.929 120.251 121.223 -0.071 0.000 2.375 76 L HA 0.590 4.930 4.340 0.000 0.000 0.268 76 L C 0.177 177.017 176.870 -0.050 0.000 1.058 76 L CA -1.128 53.669 54.840 -0.071 0.000 0.803 76 L CB 0.711 42.728 42.059 -0.070 0.000 1.212 76 L HN 0.255 nan 8.230 nan 0.000 0.451 77 D N 1.380 121.753 120.400 -0.046 0.000 2.346 77 D HA 0.006 4.646 4.640 0.000 0.000 0.267 77 D C 1.043 177.325 176.300 -0.029 0.000 1.320 77 D CA 0.038 54.016 54.000 -0.035 0.000 0.951 77 D CB 0.730 41.511 40.800 -0.032 0.000 1.079 77 D HN 0.501 nan 8.370 nan 0.000 0.509 78 K N 3.487 123.871 120.400 -0.027 0.000 2.066 78 K HA -0.291 4.029 4.320 0.000 0.000 0.221 78 K C 1.732 178.321 176.600 -0.017 0.000 1.056 78 K CA 1.395 57.669 56.287 -0.022 0.000 0.950 78 K CB -0.246 32.241 32.500 -0.021 0.000 0.726 78 K HN 0.548 nan 8.250 nan 0.000 0.456 79 R N 0.595 121.085 120.500 -0.017 0.000 2.155 79 R HA -0.083 4.257 4.340 0.000 0.000 0.215 79 R C 2.051 178.343 176.300 -0.012 0.000 1.123 79 R CA 1.582 57.674 56.100 -0.013 0.000 0.882 79 R CB -0.222 30.070 30.300 -0.013 0.000 0.789 79 R HN 0.111 nan 8.270 nan 0.000 0.452 80 R N 1.398 121.891 120.500 -0.013 0.000 2.395 80 R HA -0.068 4.272 4.340 0.000 0.000 0.202 80 R C -0.313 175.980 176.300 -0.011 0.000 1.088 80 R CA 0.627 56.721 56.100 -0.010 0.000 1.090 80 R CB -0.732 29.561 30.300 -0.011 0.000 0.876 80 R HN 0.369 nan 8.270 nan 0.000 0.477 81 R N 0.583 121.075 120.500 -0.014 0.000 2.590 81 R HA -0.281 4.059 4.340 0.000 0.000 0.245 81 R C -0.722 175.568 176.300 -0.016 0.000 0.853 81 R CA 1.064 57.155 56.100 -0.015 0.000 0.659 81 R CB -1.182 29.113 30.300 -0.008 0.000 1.580 81 R HN 0.452 nan 8.270 nan 0.000 0.531 82 R N 1.640 122.123 120.500 -0.028 0.000 2.629 82 R HA 0.546 4.886 4.340 0.000 0.000 0.266 82 R C -3.008 173.252 176.300 -0.066 0.000 1.051 82 R CA -2.228 53.850 56.100 -0.037 0.000 0.895 82 R CB 1.801 32.085 30.300 -0.027 0.000 1.246 82 R HN 0.216 nan 8.270 nan 0.000 0.459 83 P HA 0.090 nan 4.420 nan 0.000 0.268 83 P C -0.810 176.402 177.300 -0.146 0.000 1.205 83 P CA 0.080 63.080 63.100 -0.166 0.000 0.771 83 P CB 0.717 32.250 31.700 -0.278 0.000 0.858 84 E N 0.538 120.663 120.200 -0.125 0.000 2.676 84 E HA 0.101 4.451 4.350 0.000 0.000 0.225 84 E C -0.225 176.359 176.600 -0.027 0.000 0.944 84 E CA -0.220 56.134 56.400 -0.076 0.000 1.156 84 E CB 0.502 30.176 29.700 -0.043 0.000 1.117 84 E HN 0.463 nan 8.360 nan 0.000 0.523 85 H N 0.320 119.260 119.070 -0.216 0.000 3.155 85 H HA 0.283 4.839 4.556 0.000 0.000 0.328 85 H C -2.004 173.140 175.328 -0.306 0.000 1.059 85 H CA -0.461 55.456 56.048 -0.218 0.000 1.378 85 H CB 1.964 31.644 29.762 -0.137 0.000 1.998 85 H HN -0.011 nan 8.280 nan 0.000 0.480 86 V N 4.720 124.136 119.914 -0.830 0.000 2.448 86 V HA 0.243 4.363 4.120 0.000 0.000 0.295 86 V C -0.692 174.877 176.094 -0.875 0.000 1.025 86 V CA -0.791 61.023 62.300 -0.811 0.000 0.859 86 V CB 1.608 32.829 31.823 -1.003 0.000 0.988 86 V HN 0.744 nan 8.190 nan 0.000 0.431 87 D N 3.358 123.427 120.400 -0.553 0.000 2.381 87 D HA 0.565 5.205 4.640 0.000 0.000 0.235 87 D C -0.873 175.214 176.300 -0.355 0.000 1.068 87 D CA -0.330 53.461 54.000 -0.349 0.000 0.832 87 D CB 1.002 41.853 40.800 0.084 0.000 1.101 87 D HN 0.325 nan 8.370 nan 0.000 0.515 88 F N 1.856 121.694 119.950 -0.186 0.000 2.411 88 F HA 0.272 4.799 4.527 0.000 0.000 0.350 88 F C 0.186 175.846 175.800 -0.232 0.000 1.114 88 F CA -1.158 56.764 58.000 -0.130 0.000 1.135 88 F CB 0.918 39.877 39.000 -0.067 0.000 1.120 88 F HN 0.306 nan 8.300 nan 0.000 0.495 89 F N 4.462 124.355 119.950 -0.094 0.000 2.410 89 F HA 0.532 5.059 4.527 0.000 0.000 0.349 89 F C -0.609 175.155 175.800 -0.061 0.000 1.117 89 F CA -1.131 56.765 58.000 -0.173 0.000 1.104 89 F CB 0.830 39.792 39.000 -0.064 0.000 1.122 89 F HN 0.016 nan 8.300 nan 0.000 0.483 90 V N 7.192 127.142 119.914 0.060 0.000 2.408 90 V HA 0.099 4.219 4.120 0.000 0.000 0.267 90 V C 0.354 176.196 176.094 -0.419 0.000 1.047 90 V CA -0.815 61.392 62.300 -0.154 0.000 0.937 90 V CB 0.637 32.454 31.823 -0.010 0.000 0.999 90 V HN 0.518 nan 8.190 nan 0.000 0.472 91 L N 4.023 125.025 121.223 -0.369 0.000 2.461 91 L HA 0.356 4.696 4.340 0.000 0.000 0.272 91 L C 0.818 177.589 176.870 -0.165 0.000 1.197 91 L CA 1.084 55.723 54.840 -0.336 0.000 0.836 91 L CB 0.840 42.771 42.059 -0.214 0.000 1.105 91 L HN 0.946 nan 8.230 nan 0.000 0.477 92 S N 0.374 116.010 115.700 -0.108 0.000 4.390 92 S HA 0.047 4.517 4.470 0.000 0.000 0.188 92 S C 0.773 175.387 174.600 0.023 0.000 1.268 92 S CA 0.532 58.735 58.200 0.006 0.000 1.105 92 S CB -0.536 62.741 63.200 0.128 0.000 2.050 92 S HN 0.739 nan 8.310 nan 0.000 0.689 93 D N 1.801 122.252 120.400 0.085 0.000 2.087 93 D HA 0.069 4.709 4.640 0.000 0.000 0.192 93 D C 0.673 176.993 176.300 0.032 0.000 0.993 93 D CA 1.859 55.899 54.000 0.066 0.000 0.828 93 D CB -0.432 40.434 40.800 0.111 0.000 0.968 93 D HN 0.869 nan 8.370 nan 0.000 0.448 94 E N -0.972 119.246 120.200 0.030 0.000 8.611 94 E HA -0.124 4.226 4.350 0.000 0.000 0.530 94 E C -2.580 174.037 176.600 0.029 0.000 1.374 94 E CA -0.166 56.242 56.400 0.013 0.000 2.535 94 E CB -1.980 27.717 29.700 -0.005 0.000 0.980 94 E HN 0.282 nan 8.360 nan 0.000 0.262 95 P HA 0.632 nan 4.420 nan 0.000 0.317 95 P C -0.259 177.062 177.300 0.034 0.000 1.307 95 P CA 0.042 63.152 63.100 0.016 0.000 0.749 95 P CB 0.736 32.444 31.700 0.014 0.000 1.377 96 V N -4.813 115.121 119.914 0.033 0.000 3.023 96 V HA 0.401 4.521 4.120 0.000 0.000 0.294 96 V C -0.642 175.490 176.094 0.062 0.000 1.324 96 V CA -1.110 61.239 62.300 0.082 0.000 0.979 96 V CB 1.199 33.075 31.823 0.088 0.000 1.093 96 V HN 0.311 nan 8.190 nan 0.000 0.434 97 E N 3.453 123.695 120.200 0.071 0.000 2.408 97 E HA 0.725 5.075 4.350 0.000 0.000 0.259 97 E C -0.111 176.492 176.600 0.005 0.000 1.110 97 E CA 0.266 56.670 56.400 0.006 0.000 0.929 97 E CB 1.002 30.687 29.700 -0.025 0.000 0.971 97 E HN 0.996 nan 8.360 nan 0.000 0.438 98 M N -0.183 119.369 119.600 -0.080 0.000 2.755 98 M HA 0.365 4.845 4.480 0.000 0.000 0.276 98 M C -1.883 174.344 176.300 -0.122 0.000 1.129 98 M CA -0.768 54.503 55.300 -0.049 0.000 0.832 98 M CB 1.091 33.719 32.600 0.048 0.000 1.700 98 M HN 0.316 nan 8.290 nan 0.000 0.518 99 Y N 1.312 121.679 120.300 0.112 0.000 2.341 99 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 99 Y C -0.467 175.550 175.900 0.195 0.000 0.997 99 Y CA -0.411 57.779 58.100 0.149 0.000 1.149 99 Y CB 1.717 40.286 38.460 0.182 0.000 1.171 99 Y HN 0.467 nan 8.280 nan 0.000 0.494 100 V N 6.718 126.764 119.914 0.221 0.000 2.384 100 V HA 0.365 4.485 4.120 0.000 0.000 0.287 100 V C -2.041 174.035 176.094 -0.030 0.000 1.020 100 V CA -2.361 59.993 62.300 0.090 0.000 0.850 100 V CB 1.389 33.257 31.823 0.075 0.000 0.987 100 V HN 0.600 nan 8.190 nan 0.000 0.436 101 P HA 0.149 nan 4.420 nan 0.000 0.270 101 P C -0.940 176.275 177.300 -0.142 0.000 1.227 101 P CA -0.012 62.915 63.100 -0.288 0.000 0.788 101 P CB 1.206 32.689 31.700 -0.362 0.000 0.926 102 L N 0.652 121.729 121.223 -0.242 0.000 2.342 102 L HA 0.502 4.842 4.340 0.000 0.000 0.271 102 L C 0.640 177.297 176.870 -0.356 0.000 1.008 102 L CA -1.031 53.644 54.840 -0.274 0.000 0.818 102 L CB 1.895 43.707 42.059 -0.412 0.000 1.296 102 L HN 0.225 nan 8.230 nan 0.000 0.427 103 R N 1.592 121.953 120.500 -0.232 0.000 2.239 103 R HA 0.349 4.689 4.340 0.000 0.000 0.332 103 R C -0.952 175.341 176.300 -0.013 0.000 0.988 103 R CA -0.042 55.934 56.100 -0.206 0.000 0.859 103 R CB 0.196 30.334 30.300 -0.270 0.000 1.148 103 R HN 0.336 nan 8.270 nan 0.000 0.482 104 F N 3.575 123.492 119.950 -0.054 0.000 2.541 104 F HA 0.104 4.631 4.527 0.000 0.000 0.347 104 F C 1.006 176.785 175.800 -0.035 0.000 1.242 104 F CA -0.332 57.650 58.000 -0.029 0.000 1.123 104 F CB 0.724 39.719 39.000 -0.009 0.000 1.354 104 F HN 0.228 nan 8.300 nan 0.000 0.621 105 V N 3.329 123.343 119.914 0.167 0.000 3.261 105 V HA 0.343 4.463 4.120 0.000 0.000 0.330 105 V C 0.647 176.767 176.094 0.043 0.000 1.461 105 V CA 0.041 62.381 62.300 0.067 0.000 1.127 105 V CB 0.049 31.888 31.823 0.028 0.000 1.044 105 V HN 0.582 nan 8.190 nan 0.000 0.499 106 G N 0.516 109.344 108.800 0.047 0.000 2.476 106 G HA2 0.441 4.401 3.960 0.000 0.000 0.286 106 G HA3 0.441 4.401 3.960 0.000 0.000 0.286 106 G C 0.094 174.977 174.900 -0.028 0.000 1.177 106 G CA 0.075 45.183 45.100 0.012 0.000 0.870 106 G HN 0.383 nan 8.290 nan 0.000 0.528 107 T N 1.725 116.263 114.554 -0.027 0.000 2.860 107 T HA 0.049 4.399 4.350 0.000 0.000 0.295 107 T C -1.923 172.740 174.700 -0.061 0.000 1.041 107 T CA 0.186 62.263 62.100 -0.037 0.000 1.132 107 T CB 0.563 69.411 68.868 -0.033 0.000 1.072 107 T HN 0.452 nan 8.240 nan 0.000 0.504 108 P HA 0.488 nan 4.420 nan 0.000 0.203 108 P C 0.681 177.965 177.300 -0.027 0.000 1.874 108 P CA 0.068 63.147 63.100 -0.035 0.000 1.058 108 P CB -0.034 31.646 31.700 -0.033 0.000 1.848 109 A N 1.760 124.566 122.820 -0.022 0.000 2.617 109 A HA -0.260 4.060 4.320 0.000 0.000 0.236 109 A C 1.458 179.033 177.584 -0.015 0.000 0.514 109 A CA 2.126 54.155 52.037 -0.013 0.000 1.126 109 A CB -2.246 16.748 19.000 -0.010 0.000 1.393 109 A HN 0.489 nan 8.150 nan 0.000 0.693 110 G N -3.470 105.316 108.800 -0.023 0.000 3.320 110 G HA2 0.507 4.467 3.960 0.000 0.000 0.180 110 G HA3 0.507 4.467 3.960 0.000 0.000 0.180 110 G C 0.439 175.318 174.900 -0.034 0.000 1.267 110 G CA 1.279 46.365 45.100 -0.023 0.000 0.822 110 G HN 2.019 nan 8.290 nan 0.000 0.681 111 V N 1.498 121.394 119.914 -0.029 0.000 4.275 111 V HA 0.376 4.496 4.120 0.000 0.000 0.316 111 V C -0.249 175.830 176.094 -0.025 0.000 1.010 111 V CA -0.447 61.833 62.300 -0.033 0.000 1.561 111 V CB 0.380 32.185 31.823 -0.030 0.000 0.642 111 V HN 0.502 nan 8.190 nan 0.000 0.477 112 R N 4.248 124.733 120.500 -0.026 0.000 3.908 112 R HA 0.346 4.686 4.340 0.000 0.000 0.299 112 R C 0.573 176.861 176.300 -0.019 0.000 0.624 112 R CA 1.400 57.488 56.100 -0.021 0.000 0.997 112 R CB -0.633 29.654 30.300 -0.021 0.000 0.917 112 R HN 2.132 nan 8.270 nan 0.000 0.339 113 A N 2.410 125.221 122.820 -0.016 0.000 2.697 113 A HA -0.071 4.249 4.320 0.000 0.000 0.677 113 A C 1.272 178.848 177.584 -0.014 0.000 0.304 113 A CA 0.202 52.231 52.037 -0.013 0.000 0.117 113 A CB -1.822 17.170 19.000 -0.013 0.000 3.916 113 A HN 1.296 nan 8.150 nan 0.000 0.544 114 G N -0.587 108.206 108.800 -0.011 0.000 3.310 114 G HA2 0.066 4.026 3.960 0.000 0.000 0.355 114 G HA3 0.066 4.026 3.960 0.000 0.000 0.355 114 G C 1.555 176.447 174.900 -0.013 0.000 1.811 114 G CA 3.418 48.511 45.100 -0.011 0.000 2.003 114 G HN 2.971 nan 8.290 nan 0.000 1.001 115 G N -2.077 106.712 108.800 -0.017 0.000 3.482 115 G HA2 0.429 4.389 3.960 0.000 0.000 0.120 115 G HA3 0.429 4.389 3.960 0.000 0.000 0.120 115 G C 0.761 175.644 174.900 -0.028 0.000 1.169 115 G CA 1.508 46.596 45.100 -0.020 0.000 1.382 115 G HN 2.040 nan 8.290 nan 0.000 0.629 116 V N 1.090 120.988 119.914 -0.026 0.000 4.843 116 V HA -0.056 4.064 4.120 0.000 0.000 0.220 116 V C 0.873 176.938 176.094 -0.048 0.000 0.965 116 V CA 0.898 63.178 62.300 -0.033 0.000 0.875 116 V CB -0.911 30.894 31.823 -0.031 0.000 0.537 116 V HN 0.664 nan 8.190 nan 0.000 0.371 117 L N 3.147 124.338 121.223 -0.054 0.000 3.414 117 L HA 0.335 4.675 4.340 0.000 0.000 0.172 117 L C 1.709 178.524 176.870 -0.092 0.000 1.268 117 L CA 1.600 56.389 54.840 -0.084 0.000 0.871 117 L CB -1.039 40.971 42.059 -0.081 0.000 1.470 117 L HN 0.938 nan 8.230 nan 0.000 0.600 118 Q N 1.803 121.568 119.800 -0.059 0.000 2.368 118 Q HA -0.234 4.106 4.340 0.000 0.000 0.352 118 Q C -0.485 175.439 176.000 -0.127 0.000 1.301 118 Q CA 0.448 56.230 55.803 -0.034 0.000 1.059 118 Q CB -1.922 26.813 28.738 -0.004 0.000 1.281 118 Q HN 0.594 nan 8.270 nan 0.000 0.406 119 E N 0.206 120.276 120.200 -0.216 0.000 2.371 119 E HA 0.422 4.772 4.350 0.000 0.000 0.257 119 E C 0.344 176.652 176.600 -0.486 0.000 1.134 119 E CA -0.795 55.427 56.400 -0.297 0.000 0.919 119 E CB 0.551 30.040 29.700 -0.351 0.000 1.025 119 E HN 0.293 nan 8.360 nan 0.000 0.438 120 I N 3.063 123.454 120.570 -0.297 0.000 2.668 120 I HA -0.007 4.163 4.170 0.000 0.000 0.285 120 I C 0.672 176.751 176.117 -0.063 0.000 1.168 120 I CA 0.387 61.537 61.300 -0.250 0.000 1.424 120 I CB -0.243 37.739 38.000 -0.031 0.000 1.377 120 I HN 0.490 nan 8.210 nan 0.000 0.560 121 H N 5.435 124.656 119.070 0.252 0.000 2.754 121 H HA 0.778 5.334 4.556 0.000 0.000 0.352 121 H C 0.157 175.564 175.328 0.132 0.000 1.213 121 H CA -1.079 55.185 56.048 0.359 0.000 1.244 121 H CB 1.444 31.418 29.762 0.352 0.000 1.843 121 H HN 0.453 nan 8.280 nan 0.000 0.587 122 R N -0.591 119.992 120.500 0.138 0.000 4.119 122 R HA -0.162 4.178 4.340 0.000 0.000 0.167 122 R C -0.663 175.589 176.300 -0.080 0.000 0.247 122 R CA 1.660 57.752 56.100 -0.014 0.000 0.700 122 R CB -1.916 28.415 30.300 0.053 0.000 1.019 122 R HN 0.867 nan 8.270 nan 0.000 0.549 123 D N -0.078 120.334 120.400 0.020 0.000 2.415 123 D HA 0.682 5.322 4.640 0.000 0.000 0.265 123 D C -0.236 176.163 176.300 0.164 0.000 1.206 123 D CA 0.080 54.126 54.000 0.076 0.000 1.113 123 D CB 0.281 41.215 40.800 0.224 0.000 1.192 123 D HN 0.352 nan 8.370 nan 0.000 0.586 124 I N 0.015 120.754 120.570 0.282 0.000 2.772 124 I HA 0.129 4.299 4.170 0.000 0.000 0.280 124 I C -2.033 174.147 176.117 0.105 0.000 1.623 124 I CA -0.592 60.834 61.300 0.210 0.000 1.119 124 I CB 1.042 39.110 38.000 0.113 0.000 1.545 124 I HN 0.191 nan 8.210 nan 0.000 0.419 125 L N 9.101 130.290 121.223 -0.058 0.000 2.513 125 L HA 0.627 4.967 4.340 0.000 0.000 0.272 125 L C -0.562 176.212 176.870 -0.159 0.000 1.187 125 L CA 0.567 55.163 54.840 -0.408 0.000 0.895 125 L CB 0.546 42.325 42.059 -0.466 0.000 1.147 125 L HN 0.586 nan 8.230 nan 0.000 0.483 126 V N 2.359 122.189 119.914 -0.139 0.000 3.012 126 V HA 0.593 4.713 4.120 0.000 0.000 0.307 126 V C -0.681 175.386 176.094 -0.046 0.000 1.166 126 V CA -1.183 61.083 62.300 -0.058 0.000 0.974 126 V CB 1.649 33.462 31.823 -0.016 0.000 1.040 126 V HN 0.826 nan 8.190 nan 0.000 0.428 127 K N 1.994 122.379 120.400 -0.024 0.000 2.118 127 K HA 0.875 5.195 4.320 0.000 0.000 0.267 127 K C -1.030 175.568 176.600 -0.004 0.000 0.991 127 K CA -0.308 55.973 56.287 -0.010 0.000 0.916 127 K CB 1.741 34.239 32.500 -0.003 0.000 1.041 127 K HN 1.000 nan 8.250 nan 0.000 0.455 128 V N 1.139 121.053 119.914 0.000 0.000 3.301 128 V HA 0.309 4.429 4.120 0.000 0.000 0.291 128 V C -1.555 174.537 176.094 -0.004 0.000 1.549 128 V CA -0.704 61.595 62.300 -0.002 0.000 1.061 128 V CB 2.201 34.024 31.823 -0.001 0.000 1.154 128 V HN 0.880 nan 8.190 nan 0.000 0.466 129 S N 1.668 117.363 115.700 -0.008 0.000 2.617 129 S HA 0.617 5.087 4.470 0.000 0.000 0.283 129 S C -2.275 172.312 174.600 -0.021 0.000 1.189 129 S CA -1.341 56.851 58.200 -0.013 0.000 1.036 129 S CB 1.773 64.966 63.200 -0.011 0.000 1.014 129 S HN 0.656 nan 8.310 nan 0.000 0.522 130 P HA 0.078 nan 4.420 nan 0.000 0.261 130 P C 0.329 177.609 177.300 -0.032 0.000 1.297 130 P CA 0.479 63.555 63.100 -0.040 0.000 0.757 130 P CB 0.050 31.717 31.700 -0.055 0.000 1.149 131 R N -1.262 119.222 120.500 -0.027 0.000 2.610 131 R HA 0.135 4.475 4.340 0.000 0.000 0.171 131 R C 0.785 177.066 176.300 -0.031 0.000 0.892 131 R CA 0.277 56.360 56.100 -0.029 0.000 1.086 131 R CB -0.949 29.336 30.300 -0.026 0.000 1.320 131 R HN 0.179 nan 8.270 nan 0.000 0.582 132 N N 2.673 121.357 118.700 -0.028 0.000 2.523 132 N HA 0.043 4.783 4.740 0.000 0.000 0.208 132 N C 0.142 175.633 175.510 -0.032 0.000 1.313 132 N CA 0.326 53.357 53.050 -0.032 0.000 0.853 132 N CB -0.662 37.811 38.487 -0.024 0.000 1.090 132 N HN 0.272 nan 8.380 nan 0.000 0.463 133 I N 2.133 122.686 120.570 -0.029 0.000 2.453 133 I HA 0.044 4.214 4.170 0.000 0.000 0.300 133 I C -1.550 174.546 176.117 -0.035 0.000 1.159 133 I CA -1.483 59.808 61.300 -0.015 0.000 1.379 133 I CB -0.296 37.706 38.000 0.002 0.000 1.460 133 I HN -0.017 nan 8.210 nan 0.000 0.601 134 P HA -0.027 nan 4.420 nan 0.000 0.264 134 P C 0.665 177.900 177.300 -0.109 0.000 1.236 134 P CA -0.064 62.967 63.100 -0.115 0.000 0.811 134 P CB 0.390 32.046 31.700 -0.073 0.000 0.840 135 E N 3.551 123.626 120.200 -0.209 0.000 2.352 135 E HA -0.201 4.149 4.350 0.000 0.000 0.203 135 E C 0.249 176.871 176.600 0.036 0.000 1.024 135 E CA 0.925 57.252 56.400 -0.121 0.000 0.842 135 E CB -0.584 28.956 29.700 -0.266 0.000 0.753 135 E HN 0.507 nan 8.360 nan 0.000 0.508 136 F N -0.740 119.225 119.950 0.024 0.000 3.652 136 F HA 0.556 5.083 4.527 0.000 0.000 0.329 136 F C -1.839 173.955 175.800 -0.010 0.000 1.092 136 F CA -1.973 56.026 58.000 -0.002 0.000 0.841 136 F CB 0.699 39.686 39.000 -0.022 0.000 1.621 136 F HN -0.131 nan 8.300 nan 0.000 0.495 137 I N -0.826 120.111 120.570 0.611 0.000 2.735 137 I HA 0.423 4.593 4.170 0.000 0.000 0.287 137 I C -1.486 174.732 176.117 0.168 0.000 1.452 137 I CA -0.630 60.894 61.300 0.373 0.000 1.061 137 I CB 1.923 40.022 38.000 0.165 0.000 1.383 137 I HN 0.756 nan 8.210 nan 0.000 0.425 138 E N 3.962 124.244 120.200 0.138 0.000 2.194 138 E HA 0.379 4.729 4.350 0.000 0.000 0.284 138 E C -0.859 175.782 176.600 0.067 0.000 1.035 138 E CA -0.615 55.798 56.400 0.023 0.000 0.836 138 E CB 1.958 31.668 29.700 0.017 0.000 1.070 138 E HN 0.523 nan 8.360 nan 0.000 0.401 139 V N 5.981 125.947 119.914 0.086 0.000 2.521 139 V HA -0.019 4.101 4.120 0.000 0.000 0.286 139 V C 0.144 176.291 176.094 0.090 0.000 1.034 139 V CA 0.167 62.541 62.300 0.123 0.000 1.045 139 V CB 0.823 32.794 31.823 0.246 0.000 0.974 139 V HN 0.783 nan 8.190 nan 0.000 0.480 140 D N 3.894 124.336 120.400 0.070 0.000 2.440 140 D HA 0.391 5.031 4.640 0.000 0.000 0.269 140 D C -0.136 176.184 176.300 0.034 0.000 1.249 140 D CA 0.037 54.066 54.000 0.049 0.000 1.055 140 D CB 0.906 41.733 40.800 0.044 0.000 1.104 140 D HN 0.450 nan 8.370 nan 0.000 0.561 141 V N 0.070 119.999 119.914 0.024 0.000 3.726 141 V HA -0.199 3.921 4.120 0.000 0.000 0.523 141 V C 0.829 176.926 176.094 0.005 0.000 0.682 141 V CA 0.897 63.205 62.300 0.013 0.000 2.072 141 V CB -1.385 30.444 31.823 0.010 0.000 2.478 141 V HN 0.729 nan 8.190 nan 0.000 0.514 142 S N 1.372 117.073 115.700 0.002 0.000 2.537 142 S HA 0.515 4.985 4.470 0.000 0.000 0.246 142 S C 1.045 175.640 174.600 -0.009 0.000 1.036 142 S CA 0.207 58.404 58.200 -0.005 0.000 1.041 142 S CB 1.062 64.261 63.200 -0.002 0.000 0.799 142 S HN 1.687 nan 8.310 nan 0.000 0.456 143 G N 0.793 109.588 108.800 -0.009 0.000 3.441 143 G HA2 0.301 4.261 3.960 0.000 0.000 0.263 143 G HA3 0.301 4.261 3.960 0.000 0.000 0.263 143 G C 0.244 175.135 174.900 -0.016 0.000 1.014 143 G CA -0.453 44.641 45.100 -0.010 0.000 0.833 143 G HN 0.516 nan 8.290 nan 0.000 0.514 144 L N 2.693 123.903 121.223 -0.021 0.000 2.583 144 L HA 0.135 4.475 4.340 0.000 0.000 0.280 144 L C 0.435 177.286 176.870 -0.033 0.000 1.261 144 L CA -0.004 54.818 54.840 -0.030 0.000 1.164 144 L CB -0.500 41.535 42.059 -0.040 0.000 1.402 144 L HN 0.271 nan 8.230 nan 0.000 0.443 145 E N 2.118 122.301 120.200 -0.027 0.000 2.428 145 E HA 0.133 4.483 4.350 0.000 0.000 0.257 145 E C 0.295 176.877 176.600 -0.030 0.000 1.197 145 E CA -0.568 55.817 56.400 -0.026 0.000 0.974 145 E CB 0.884 30.572 29.700 -0.020 0.000 0.976 145 E HN 0.374 nan 8.360 nan 0.000 0.463 146 I N 1.576 122.129 120.570 -0.028 0.000 2.906 146 I HA -0.156 4.014 4.170 0.000 0.000 0.301 146 I C 1.285 177.384 176.117 -0.031 0.000 1.221 146 I CA 1.155 62.437 61.300 -0.029 0.000 1.435 146 I CB -0.625 37.361 38.000 -0.023 0.000 1.345 146 I HN 0.880 nan 8.210 nan 0.000 0.558 147 G N 3.738 112.517 108.800 -0.036 0.000 2.160 147 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 147 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 147 G C -0.105 174.768 174.900 -0.044 0.000 1.022 147 G CA 0.097 45.174 45.100 -0.038 0.000 0.741 147 G HN 0.694 nan 8.290 nan 0.000 0.508 148 D N -0.589 119.781 120.400 -0.050 0.000 2.440 148 D HA 0.694 5.334 4.640 0.000 0.000 0.269 148 D C 0.647 176.899 176.300 -0.079 0.000 1.249 148 D CA 0.806 54.772 54.000 -0.058 0.000 1.055 148 D CB 0.826 41.595 40.800 -0.052 0.000 1.104 148 D HN 0.332 nan 8.370 nan 0.000 0.561 149 S N 0.234 115.875 115.700 -0.098 0.000 2.465 149 S HA 0.183 4.653 4.470 0.000 0.000 0.186 149 S C -1.813 172.682 174.600 -0.174 0.000 0.839 149 S CA -0.586 57.525 58.200 -0.149 0.000 1.037 149 S CB -0.299 62.783 63.200 -0.196 0.000 1.407 149 S HN 0.299 nan 8.310 nan 0.000 0.396 150 L N 6.523 127.684 121.223 -0.103 0.000 2.422 150 L HA 0.453 4.793 4.340 0.000 0.000 0.256 150 L C 0.381 177.253 176.870 0.003 0.000 1.202 150 L CA -0.001 54.812 54.840 -0.045 0.000 1.119 150 L CB -0.567 41.487 42.059 -0.009 0.000 1.383 150 L HN 0.691 nan 8.230 nan 0.000 0.411 151 H N 1.744 120.818 119.070 0.008 0.000 3.110 151 H HA -0.253 4.303 4.556 0.000 0.000 0.289 151 H C 1.542 176.883 175.328 0.022 0.000 0.914 151 H CA 0.798 56.853 56.048 0.013 0.000 1.334 151 H CB 0.481 30.251 29.762 0.013 0.000 1.163 151 H HN 0.726 nan 8.280 nan 0.000 0.591 152 A N 4.122 127.051 122.820 0.182 0.000 1.929 152 A HA -0.263 4.057 4.320 0.000 0.000 0.221 152 A C 1.873 179.520 177.584 0.104 0.000 1.211 152 A CA 2.223 54.331 52.037 0.119 0.000 0.657 152 A CB -0.746 18.317 19.000 0.105 0.000 0.827 152 A HN 0.825 nan 8.150 nan 0.000 0.462 153 S N -1.055 114.703 115.700 0.097 0.000 2.463 153 S HA 0.319 4.789 4.470 0.000 0.000 0.241 153 S C 0.629 175.276 174.600 0.078 0.000 1.299 153 S CA 0.527 58.765 58.200 0.063 0.000 0.979 153 S CB -0.101 63.113 63.200 0.022 0.000 0.950 153 S HN 1.003 nan 8.310 nan 0.000 0.516 154 D N -1.149 119.286 120.400 0.059 0.000 3.507 154 D HA -0.216 4.424 4.640 0.000 0.000 0.195 154 D C 0.212 176.545 176.300 0.056 0.000 1.323 154 D CA 1.550 55.586 54.000 0.060 0.000 1.106 154 D CB -1.535 39.313 40.800 0.081 0.000 0.619 154 D HN 1.586 nan 8.370 nan 0.000 0.732 155 L N -1.875 119.381 121.223 0.056 0.000 2.218 155 L HA -0.351 3.989 4.340 0.000 0.000 0.365 155 L C 1.973 178.875 176.870 0.053 0.000 1.198 155 L CA 2.551 57.424 54.840 0.055 0.000 1.228 155 L CB -2.327 39.771 42.059 0.065 0.000 0.703 155 L HN 1.129 nan 8.230 nan 0.000 0.396 156 K N -0.392 120.042 120.400 0.057 0.000 2.203 156 K HA -0.309 4.011 4.320 0.000 0.000 0.206 156 K C 0.831 177.460 176.600 0.048 0.000 0.722 156 K CA 2.333 58.654 56.287 0.058 0.000 1.026 156 K CB -0.900 31.645 32.500 0.074 0.000 0.713 156 K HN 0.607 nan 8.250 nan 0.000 0.773 157 L N 0.299 121.550 121.223 0.048 0.000 3.677 157 L HA -0.119 4.221 4.340 0.000 0.000 0.464 157 L C -2.040 174.847 176.870 0.028 0.000 1.278 157 L CA 0.548 55.410 54.840 0.036 0.000 0.806 157 L CB -2.559 39.518 42.059 0.030 0.000 1.610 157 L HN 0.405 nan 8.230 nan 0.000 0.867 158 P HA -0.033 nan 4.420 nan 0.000 0.277 158 P C -1.173 176.131 177.300 0.007 0.000 1.269 158 P CA -0.550 62.561 63.100 0.018 0.000 0.840 158 P CB -0.095 31.613 31.700 0.013 0.000 1.156 159 P HA -0.150 nan 4.420 nan 0.000 0.201 159 P C 0.598 177.895 177.300 -0.006 0.000 1.046 159 P CA 1.593 64.689 63.100 -0.006 0.000 0.942 159 P CB -0.884 30.807 31.700 -0.015 0.000 0.733 160 G N 0.529 109.322 108.800 -0.011 0.000 2.563 160 G HA2 0.388 4.348 3.960 0.000 0.000 0.295 160 G HA3 0.388 4.348 3.960 0.000 0.000 0.295 160 G C -0.535 174.363 174.900 -0.003 0.000 0.874 160 G CA 0.031 45.126 45.100 -0.009 0.000 1.642 160 G HN 0.184 nan 8.290 nan 0.000 0.483 161 V N 2.013 121.928 119.914 0.001 0.000 2.891 161 V HA 0.620 4.740 4.120 0.000 0.000 0.304 161 V C -0.592 175.505 176.094 0.006 0.000 1.171 161 V CA -0.922 61.382 62.300 0.006 0.000 0.943 161 V CB 2.309 34.139 31.823 0.013 0.000 1.037 161 V HN 0.822 nan 8.190 nan 0.000 0.427 162 E N 3.334 123.537 120.200 0.005 0.000 2.397 162 E HA 0.484 4.834 4.350 0.000 0.000 0.293 162 E C -1.228 175.373 176.600 0.000 0.000 0.930 162 E CA -0.673 55.729 56.400 0.003 0.000 0.793 162 E CB 1.695 31.395 29.700 0.001 0.000 1.259 162 E HN 0.635 nan 8.360 nan 0.000 0.406 163 L N 2.092 123.317 121.223 0.002 0.000 2.453 163 L HA 0.167 4.507 4.340 0.000 0.000 0.274 163 L C 0.959 177.823 176.870 -0.010 0.000 1.270 163 L CA 1.264 56.104 54.840 0.001 0.000 0.822 163 L CB 0.179 42.240 42.059 0.003 0.000 1.091 163 L HN 0.876 nan 8.230 nan 0.000 0.546 164 A N -0.127 122.684 122.820 -0.015 0.000 2.709 164 A HA 0.340 4.660 4.320 0.000 0.000 0.212 164 A C -0.184 177.389 177.584 -0.018 0.000 1.280 164 A CA 0.332 52.352 52.037 -0.029 0.000 1.034 164 A CB 0.036 18.996 19.000 -0.067 0.000 1.255 164 A HN 0.418 nan 8.150 nan 0.000 0.547 165 V N -2.600 117.314 119.914 -0.000 0.000 3.204 165 V HA 0.821 4.941 4.120 0.000 0.000 0.316 165 V C 0.423 176.527 176.094 0.016 0.000 1.160 165 V CA -0.467 61.844 62.300 0.018 0.000 1.044 165 V CB 1.239 33.087 31.823 0.042 0.000 1.136 165 V HN 0.342 nan 8.190 nan 0.000 0.455 166 S N 1.263 116.976 115.700 0.022 0.000 2.465 166 S HA 0.342 4.812 4.470 0.000 0.000 0.280 166 S C -1.347 173.256 174.600 0.004 0.000 1.232 166 S CA -0.726 57.481 58.200 0.011 0.000 1.066 166 S CB 0.510 63.721 63.200 0.018 0.000 0.929 166 S HN 0.754 nan 8.310 nan 0.000 0.494 167 P HA -0.126 nan 4.420 nan 0.000 0.218 167 P C -0.329 176.919 177.300 -0.087 0.000 1.147 167 P CA 1.141 64.211 63.100 -0.050 0.000 0.827 167 P CB 0.129 31.780 31.700 -0.081 0.000 0.778 168 E N -1.090 119.061 120.200 -0.081 0.000 1.998 168 E HA 0.125 4.475 4.350 0.000 0.000 0.257 168 E C 0.614 177.284 176.600 0.116 0.000 1.038 168 E CA 0.041 56.422 56.400 -0.031 0.000 0.869 168 E CB 0.392 30.058 29.700 -0.057 0.000 1.135 168 E HN 0.078 nan 8.360 nan 0.000 0.430 169 E N 1.623 121.933 120.200 0.184 0.000 3.275 169 E HA 0.241 4.591 4.350 0.000 0.000 0.182 169 E C 0.456 177.128 176.600 0.120 0.000 1.217 169 E CA 1.616 58.091 56.400 0.124 0.000 1.276 169 E CB 0.446 30.201 29.700 0.092 0.000 1.980 169 E HN 0.385 nan 8.360 nan 0.000 0.516 170 T N -2.470 112.149 114.554 0.108 0.000 3.556 170 T HA 0.003 4.353 4.350 0.000 0.000 0.102 170 T C 0.732 175.450 174.700 0.031 0.000 0.355 170 T CA 0.154 62.274 62.100 0.032 0.000 0.671 170 T CB -0.480 68.376 68.868 -0.021 0.000 0.515 170 T HN 0.357 nan 8.240 nan 0.000 0.195 171 I N 1.362 121.942 120.570 0.015 0.000 4.106 171 I HA -0.054 4.116 4.170 0.000 0.000 0.128 171 I C 0.305 176.400 176.117 -0.037 0.000 1.002 171 I CA 1.806 63.127 61.300 0.035 0.000 1.199 171 I CB -1.805 36.253 38.000 0.096 0.000 1.963 171 I HN 1.606 nan 8.210 nan 0.000 0.212 172 A N 0.000 122.782 122.820 -0.063 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 51.972 52.037 -0.107 0.000 0.836 172 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486