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_I 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 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 Q N 0.133 119.893 119.800 -0.067 0.000 2.416 2 Q HA 0.719 5.059 4.340 -0.000 0.000 0.281 2 Q C -1.997 173.935 176.000 -0.114 0.000 1.067 2 Q CA -0.990 54.763 55.803 -0.084 0.000 0.809 2 Q CB 2.642 31.332 28.738 -0.080 0.000 1.418 2 Q HN 0.763 nan 8.270 nan 0.000 0.411 3 D N 0.767 121.081 120.400 -0.142 0.000 2.478 3 D HA 0.435 5.075 4.640 -0.000 0.000 0.263 3 D C 0.763 176.876 176.300 -0.311 0.000 1.153 3 D CA -0.274 53.601 54.000 -0.209 0.000 1.038 3 D CB 0.537 41.225 40.800 -0.187 0.000 1.120 3 D HN 0.616 nan 8.370 nan 0.000 0.564 4 A N -0.300 122.198 122.820 -0.537 0.000 2.024 4 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 4 A C 2.128 179.407 177.584 -0.509 0.000 1.164 4 A CA 1.151 52.834 52.037 -0.591 0.000 0.643 4 A CB -1.052 17.387 19.000 -0.935 0.000 0.806 4 A HN 0.612 nan 8.150 nan 0.000 0.451 5 I N -0.073 120.183 120.570 -0.525 0.000 2.193 5 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 5 I C 2.819 178.830 176.117 -0.178 0.000 1.084 5 I CA 1.788 62.899 61.300 -0.314 0.000 1.365 5 I CB -0.663 37.210 38.000 -0.213 0.000 1.064 5 I HN 0.494 nan 8.210 nan 0.000 0.410 6 T N -0.644 113.819 114.554 -0.152 0.000 2.915 6 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 6 T C 1.955 176.596 174.700 -0.099 0.000 1.071 6 T CA 0.821 62.861 62.100 -0.100 0.000 1.132 6 T CB -0.391 68.428 68.868 -0.083 0.000 0.878 6 T HN 0.326 nan 8.240 nan 0.000 0.479 7 A N 1.273 124.017 122.820 -0.127 0.000 1.902 7 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 7 A C 2.602 180.134 177.584 -0.087 0.000 1.181 7 A CA 1.615 53.590 52.037 -0.104 0.000 0.623 7 A CB -1.081 17.845 19.000 -0.123 0.000 0.818 7 A HN 0.414 nan 8.150 nan 0.000 0.443 8 V N 0.187 120.039 119.914 -0.102 0.000 2.358 8 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 8 V C 2.420 178.482 176.094 -0.053 0.000 1.047 8 V CA 1.842 64.098 62.300 -0.074 0.000 1.035 8 V CB -0.653 31.120 31.823 -0.083 0.000 0.658 8 V HN 0.565 nan 8.190 nan 0.000 0.452 9 I N 0.501 121.036 120.570 -0.057 0.000 2.208 9 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 9 I C 2.275 178.364 176.117 -0.046 0.000 1.097 9 I CA 2.067 63.340 61.300 -0.045 0.000 1.363 9 I CB -0.622 37.351 38.000 -0.045 0.000 1.051 9 I HN 0.441 nan 8.210 nan 0.000 0.413 10 N N 0.308 118.979 118.700 -0.048 0.000 2.120 10 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 10 N C 1.976 177.465 175.510 -0.035 0.000 1.024 10 N CA 1.637 54.662 53.050 -0.042 0.000 0.852 10 N CB -0.062 38.399 38.487 -0.043 0.000 1.003 10 N HN 0.385 nan 8.380 nan 0.000 0.424 11 S N -0.095 115.585 115.700 -0.033 0.000 2.428 11 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 11 S C 2.003 176.591 174.600 -0.020 0.000 1.014 11 S CA 0.740 58.925 58.200 -0.024 0.000 0.957 11 S CB -0.058 63.129 63.200 -0.023 0.000 0.784 11 S HN 0.074 nan 8.310 nan 0.000 0.499 12 S N 1.972 117.659 115.700 -0.022 0.000 2.371 12 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 12 S C 1.632 176.216 174.600 -0.027 0.000 1.029 12 S CA 1.299 59.489 58.200 -0.016 0.000 0.978 12 S CB -0.597 62.596 63.200 -0.013 0.000 0.833 12 S HN 0.733 nan 8.310 nan 0.000 0.466 13 D N 1.172 121.548 120.400 -0.040 0.000 2.117 13 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 13 D C 1.778 178.057 176.300 -0.035 0.000 0.987 13 D CA 0.798 54.769 54.000 -0.049 0.000 0.829 13 D CB -0.293 40.476 40.800 -0.053 0.000 0.961 13 D HN 0.132 nan 8.370 nan 0.000 0.460 14 V N -0.092 119.806 119.914 -0.027 0.000 2.867 14 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 14 V C 1.557 177.642 176.094 -0.014 0.000 1.099 14 V CA 1.776 64.064 62.300 -0.020 0.000 1.122 14 V CB -0.325 31.488 31.823 -0.017 0.000 0.708 14 V HN 0.318 nan 8.190 nan 0.000 0.490 15 Q N -0.746 119.047 119.800 -0.012 0.000 2.352 15 Q HA 0.271 4.611 4.340 -0.000 0.000 0.212 15 Q C 1.469 177.469 176.000 -0.001 0.000 0.888 15 Q CA 0.535 56.336 55.803 -0.003 0.000 0.934 15 Q CB 0.877 29.617 28.738 0.003 0.000 1.093 15 Q HN 0.716 nan 8.270 nan 0.000 0.523 16 G N 2.147 110.938 108.800 -0.014 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 -0.260 174.639 174.900 -0.002 0.000 1.024 16 G CA 0.250 45.339 45.100 -0.019 0.000 0.755 16 G HN 0.143 nan 8.290 nan 0.000 0.507 17 K N -0.681 119.721 120.400 0.004 0.000 2.156 17 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 17 K C -0.093 176.536 176.600 0.048 0.000 0.950 17 K CA -0.938 55.387 56.287 0.063 0.000 0.849 17 K CB 1.249 33.786 32.500 0.063 0.000 1.100 17 K HN 0.118 nan 8.250 nan 0.000 0.434 18 Y N 1.137 121.439 120.300 0.003 0.000 2.330 18 Y HA 0.045 4.595 4.550 -0.000 0.000 0.341 18 Y C 0.700 176.604 175.900 0.007 0.000 1.278 18 Y CA -0.207 57.897 58.100 0.006 0.000 1.453 18 Y CB 0.402 38.866 38.460 0.007 0.000 1.342 18 Y HN 0.295 nan 8.280 nan 0.000 0.590 19 L N 3.654 124.971 121.223 0.156 0.000 2.562 19 L HA 0.038 4.378 4.340 -0.000 0.000 0.271 19 L C 0.034 176.962 176.870 0.097 0.000 1.167 19 L CA -0.281 54.617 54.840 0.095 0.000 0.917 19 L CB -0.359 41.746 42.059 0.077 0.000 1.187 19 L HN 0.669 nan 8.230 nan 0.000 0.482 20 D N 0.206 120.648 120.400 0.070 0.000 2.506 20 D HA 0.144 4.784 4.640 -0.000 0.000 0.272 20 D C 1.277 177.603 176.300 0.044 0.000 1.214 20 D CA -0.150 53.882 54.000 0.054 0.000 1.067 20 D CB 0.311 41.137 40.800 0.043 0.000 1.117 20 D HN 0.545 nan 8.370 nan 0.000 0.578 21 T N -3.429 111.146 114.554 0.035 0.000 2.833 21 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 21 T C 1.927 176.646 174.700 0.032 0.000 1.054 21 T CA 1.250 63.370 62.100 0.033 0.000 1.135 21 T CB -0.826 68.058 68.868 0.026 0.000 0.869 21 T HN 0.504 nan 8.240 nan 0.000 0.466 22 A N 2.076 124.912 122.820 0.027 0.000 1.877 22 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 22 A C 2.864 180.461 177.584 0.021 0.000 1.186 22 A CA 1.972 54.022 52.037 0.022 0.000 0.620 22 A CB -1.471 17.539 19.000 0.017 0.000 0.822 22 A HN 0.746 nan 8.150 nan 0.000 0.443 23 A N -0.184 122.649 122.820 0.023 0.000 1.877 23 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 23 A C 2.152 179.752 177.584 0.026 0.000 1.186 23 A CA 1.576 53.623 52.037 0.017 0.000 0.620 23 A CB -0.698 18.315 19.000 0.021 0.000 0.822 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 L N -0.667 120.584 121.223 0.046 0.000 2.191 24 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 24 L C 2.525 179.438 176.870 0.071 0.000 1.103 24 L CA 1.019 55.900 54.840 0.069 0.000 0.769 24 L CB -0.498 41.607 42.059 0.075 0.000 0.908 24 L HN 0.318 nan 8.230 nan 0.000 0.438 25 E N 0.516 120.747 120.200 0.052 0.000 2.107 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 25 E C 2.143 178.769 176.600 0.043 0.000 0.982 25 E CA 0.928 57.359 56.400 0.051 0.000 0.809 25 E CB 0.021 29.744 29.700 0.038 0.000 0.756 25 E HN 0.452 nan 8.360 nan 0.000 0.459 26 K N 0.448 120.861 120.400 0.023 0.000 2.026 26 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 26 K C 2.359 178.949 176.600 -0.015 0.000 1.048 26 K CA 0.859 57.148 56.287 0.003 0.000 0.929 26 K CB -0.169 32.320 32.500 -0.018 0.000 0.713 26 K HN 0.075 nan 8.250 nan 0.000 0.439 27 L N 1.060 122.265 121.223 -0.029 0.000 2.046 27 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 27 L C 2.315 179.156 176.870 -0.048 0.000 1.077 27 L CA 1.412 56.179 54.840 -0.121 0.000 0.747 27 L CB -0.380 41.655 42.059 -0.039 0.000 0.896 27 L HN 0.146 nan 8.230 nan 0.000 0.432 28 K N -0.576 119.910 120.400 0.143 0.000 2.063 28 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 28 K C 2.404 179.098 176.600 0.156 0.000 1.048 28 K CA 1.600 58.030 56.287 0.239 0.000 0.928 28 K CB -0.272 32.326 32.500 0.164 0.000 0.713 28 K HN 0.087 nan 8.250 nan 0.000 0.442 29 S N 0.072 115.826 115.700 0.090 0.000 2.383 29 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 29 S C 1.797 176.442 174.600 0.075 0.000 1.030 29 S CA 1.141 59.384 58.200 0.072 0.000 1.002 29 S CB -0.262 62.972 63.200 0.056 0.000 0.829 29 S HN 0.375 nan 8.310 nan 0.000 0.467 30 Y N 0.948 121.188 120.300 -0.100 0.000 2.153 30 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 30 Y C 1.699 177.553 175.900 -0.077 0.000 1.127 30 Y CA 1.504 59.510 58.100 -0.155 0.000 1.131 30 Y CB -0.794 37.466 38.460 -0.332 0.000 0.995 30 Y HN 0.273 nan 8.280 nan 0.000 0.505 31 F N 0.628 120.569 119.950 -0.014 0.000 2.126 31 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 31 F C 2.910 178.639 175.800 -0.119 0.000 1.096 31 F CA 1.669 59.610 58.000 -0.098 0.000 1.255 31 F CB -1.452 37.555 39.000 0.012 0.000 0.997 31 F HN 0.210 nan 8.300 nan 0.000 0.479 32 S N -1.126 114.648 115.700 0.123 0.000 2.423 32 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 32 S C 1.834 176.429 174.600 -0.009 0.000 1.014 32 S CA 1.336 59.567 58.200 0.052 0.000 0.965 32 S CB -1.275 61.959 63.200 0.057 0.000 0.785 32 S HN 0.499 nan 8.310 nan 0.000 0.495 33 T N -2.044 112.473 114.554 -0.061 0.000 3.081 33 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 33 T C 1.902 176.512 174.700 -0.150 0.000 1.100 33 T CA 0.485 62.534 62.100 -0.085 0.000 1.038 33 T CB -0.511 68.319 68.868 -0.064 0.000 0.962 33 T HN 0.382 nan 8.240 nan 0.000 0.516 34 G N 2.124 110.789 108.800 -0.225 0.000 2.553 34 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 34 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 34 G C 1.471 176.304 174.900 -0.111 0.000 1.195 34 G CA 0.978 45.938 45.100 -0.233 0.000 0.779 34 G HN 0.579 nan 8.290 nan 0.000 0.577 35 E N -0.145 120.018 120.200 -0.062 0.000 2.110 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 35 E C 2.415 178.997 176.600 -0.029 0.000 0.988 35 E CA 0.426 56.805 56.400 -0.035 0.000 0.804 35 E CB -0.203 29.484 29.700 -0.022 0.000 0.745 35 E HN 0.338 nan 8.360 nan 0.000 0.458 36 L N 1.282 122.486 121.223 -0.031 0.000 2.083 36 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 36 L C 2.104 178.964 176.870 -0.016 0.000 1.083 36 L CA 1.618 56.448 54.840 -0.017 0.000 0.752 36 L CB -0.351 41.701 42.059 -0.011 0.000 0.899 36 L HN 0.077 nan 8.230 nan 0.000 0.433 37 R N -0.998 119.481 120.500 -0.036 0.000 2.066 37 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 37 R C 2.213 178.502 176.300 -0.018 0.000 1.131 37 R CA 1.366 57.449 56.100 -0.028 0.000 0.955 37 R CB -0.401 29.866 30.300 -0.055 0.000 0.851 37 R HN 0.250 nan 8.270 nan 0.000 0.432 38 V N 1.389 121.289 119.914 -0.023 0.000 2.407 38 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 38 V C 2.529 178.622 176.094 -0.002 0.000 1.055 38 V CA 1.821 64.115 62.300 -0.010 0.000 1.049 38 V CB -0.619 31.197 31.823 -0.011 0.000 0.662 38 V HN 0.345 nan 8.190 nan 0.000 0.455 39 R N 0.526 121.025 120.500 -0.003 0.000 2.075 39 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 39 R C 2.373 178.679 176.300 0.009 0.000 1.140 39 R CA 1.957 58.059 56.100 0.003 0.000 0.928 39 R CB -0.621 29.682 30.300 0.004 0.000 0.834 39 R HN 0.426 nan 8.270 nan 0.000 0.429 40 A N 0.955 123.782 122.820 0.011 0.000 1.917 40 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 40 A C 2.445 180.038 177.584 0.015 0.000 1.182 40 A CA 2.128 54.176 52.037 0.019 0.000 0.633 40 A CB -0.973 18.040 19.000 0.023 0.000 0.819 40 A HN 0.638 nan 8.150 nan 0.000 0.448 41 A N -1.347 121.476 122.820 0.005 0.000 1.908 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 41 A C 2.324 179.912 177.584 0.006 0.000 1.181 41 A CA 2.420 54.458 52.037 0.001 0.000 0.627 41 A CB -1.273 17.730 19.000 0.005 0.000 0.818 41 A HN 0.447 nan 8.150 nan 0.000 0.445 42 T N -0.513 114.046 114.554 0.009 0.000 2.777 42 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 42 T C 2.030 176.737 174.700 0.012 0.000 1.040 42 T CA 1.840 63.945 62.100 0.010 0.000 1.141 42 T CB -0.429 68.445 68.868 0.009 0.000 0.868 42 T HN 0.573 nan 8.240 nan 0.000 0.444 43 T N 2.166 116.729 114.554 0.016 0.000 2.708 43 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 43 T C 1.976 176.692 174.700 0.026 0.000 1.037 43 T CA 0.951 63.063 62.100 0.021 0.000 1.146 43 T CB -0.394 68.489 68.868 0.025 0.000 0.865 43 T HN 0.304 nan 8.240 nan 0.000 0.435 44 I N 1.470 122.058 120.570 0.030 0.000 2.179 44 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 44 I C 2.916 179.047 176.117 0.023 0.000 1.088 44 I CA 1.180 62.504 61.300 0.039 0.000 1.357 44 I CB -0.499 37.528 38.000 0.044 0.000 1.051 44 I HN 0.184 nan 8.210 nan 0.000 0.409 45 A N 0.717 123.541 122.820 0.007 0.000 1.908 45 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 45 A C 2.539 180.126 177.584 0.005 0.000 1.181 45 A CA 1.961 53.997 52.037 -0.002 0.000 0.627 45 A CB -0.897 18.100 19.000 -0.004 0.000 0.818 45 A HN 0.444 nan 8.150 nan 0.000 0.445 46 A N 0.063 122.889 122.820 0.010 0.000 1.933 46 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 46 A C 1.589 179.181 177.584 0.013 0.000 1.175 46 A CA 1.761 53.805 52.037 0.011 0.000 0.628 46 A CB -0.570 18.438 19.000 0.012 0.000 0.814 46 A HN 0.635 nan 8.150 nan 0.000 0.444 47 N N -0.531 118.181 118.700 0.019 0.000 2.235 47 N HA 0.399 5.139 4.740 -0.000 0.000 0.209 47 N C 1.282 176.807 175.510 0.025 0.000 1.122 47 N CA 0.495 53.559 53.050 0.023 0.000 0.845 47 N CB 0.243 38.747 38.487 0.030 0.000 1.004 47 N HN 0.424 nan 8.380 nan 0.000 0.499 48 A N 1.173 124.005 122.820 0.020 0.000 1.884 48 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 48 A C 2.339 179.934 177.584 0.018 0.000 1.197 48 A CA 2.164 54.213 52.037 0.020 0.000 0.637 48 A CB -1.043 17.959 19.000 0.002 0.000 0.827 48 A HN 0.365 nan 8.150 nan 0.000 0.450 49 A N -0.661 122.166 122.820 0.012 0.000 1.898 49 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 49 A C 2.494 180.090 177.584 0.019 0.000 1.181 49 A CA 2.091 54.135 52.037 0.012 0.000 0.620 49 A CB -0.970 18.035 19.000 0.008 0.000 0.819 49 A HN 1.173 nan 8.150 nan 0.000 0.442 50 A N -0.253 122.579 122.820 0.020 0.000 1.969 50 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 50 A C 2.081 179.679 177.584 0.024 0.000 1.169 50 A CA 1.305 53.356 52.037 0.023 0.000 0.635 50 A CB -0.525 18.488 19.000 0.021 0.000 0.810 50 A HN 0.499 nan 8.150 nan 0.000 0.445 51 I N -0.657 119.929 120.570 0.026 0.000 2.163 51 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 51 I C 2.356 178.482 176.117 0.015 0.000 1.081 51 I CA 1.146 62.461 61.300 0.025 0.000 1.353 51 I CB -0.349 37.678 38.000 0.046 0.000 1.054 51 I HN 0.148 nan 8.210 nan 0.000 0.407 52 V N 1.051 120.978 119.914 0.022 0.000 2.295 52 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 52 V C 2.534 178.637 176.094 0.015 0.000 1.049 52 V CA 1.980 64.290 62.300 0.016 0.000 1.024 52 V CB -0.707 31.127 31.823 0.018 0.000 0.648 52 V HN 0.414 nan 8.190 nan 0.000 0.447 53 K N 0.072 120.488 120.400 0.026 0.000 2.044 53 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 53 K C 2.248 178.869 176.600 0.035 0.000 1.049 53 K CA 2.329 58.639 56.287 0.038 0.000 0.927 53 K CB -0.189 32.335 32.500 0.040 0.000 0.713 53 K HN 0.572 nan 8.250 nan 0.000 0.443 54 E N -0.465 119.750 120.200 0.025 0.000 2.072 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 54 E C 1.807 178.413 176.600 0.011 0.000 0.985 54 E CA 0.860 57.273 56.400 0.023 0.000 0.801 54 E CB -0.094 29.616 29.700 0.017 0.000 0.750 54 E HN 0.443 nan 8.360 nan 0.000 0.452 55 A N 0.514 123.331 122.820 -0.005 0.000 1.883 55 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 55 A C 2.402 179.977 177.584 -0.015 0.000 1.186 55 A CA 1.597 53.620 52.037 -0.024 0.000 0.624 55 A CB -0.806 18.166 19.000 -0.046 0.000 0.822 55 A HN 0.222 nan 8.150 nan 0.000 0.444 56 V N -0.128 119.779 119.914 -0.011 0.000 2.343 56 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 56 V C 3.065 179.168 176.094 0.014 0.000 1.051 56 V CA 1.990 64.278 62.300 -0.021 0.000 1.036 56 V CB -1.294 30.507 31.823 -0.037 0.000 0.654 56 V HN 0.634 nan 8.190 nan 0.000 0.451 57 A N -0.355 122.491 122.820 0.044 0.000 1.908 57 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 57 A C 2.221 179.852 177.584 0.078 0.000 1.181 57 A CA 2.215 54.302 52.037 0.083 0.000 0.627 57 A CB -0.434 18.618 19.000 0.087 0.000 0.818 57 A HN 0.470 nan 8.150 nan 0.000 0.445 58 K N 0.039 120.464 120.400 0.042 0.000 2.167 58 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 58 K C 2.067 178.681 176.600 0.023 0.000 1.052 58 K CA 1.442 57.748 56.287 0.031 0.000 0.956 58 K CB -0.005 32.502 32.500 0.011 0.000 0.735 58 K HN 0.640 nan 8.250 nan 0.000 0.451 59 S N -1.556 114.151 115.700 0.011 0.000 2.520 59 S HA 0.211 4.681 4.470 -0.000 0.000 0.219 59 S C 1.397 175.997 174.600 0.000 0.000 1.028 59 S CA -0.246 57.954 58.200 0.001 0.000 0.921 59 S CB 0.298 63.487 63.200 -0.019 0.000 0.844 59 S HN 0.107 nan 8.310 nan 0.000 0.495 60 L N 0.266 121.489 121.223 -0.001 0.000 2.806 60 L HA 0.479 4.819 4.340 -0.000 0.000 0.242 60 L C 0.277 177.147 176.870 -0.001 0.000 1.068 60 L CA -0.086 54.744 54.840 -0.017 0.000 0.923 60 L CB -0.029 41.989 42.059 -0.069 0.000 1.364 60 L HN 0.139 nan 8.230 nan 0.000 0.511 61 L N 0.526 121.759 121.223 0.017 0.000 2.483 61 L HA 0.006 4.346 4.340 -0.000 0.000 0.275 61 L C 0.036 176.953 176.870 0.079 0.000 1.220 61 L CA -0.051 54.773 54.840 -0.027 0.000 0.833 61 L CB -0.219 41.822 42.059 -0.030 0.000 1.102 61 L HN 0.237 nan 8.230 nan 0.000 0.490 62 Y N -0.189 120.144 120.300 0.055 0.000 3.389 62 Y HA -0.258 4.292 4.550 -0.000 0.000 0.213 62 Y C 0.611 176.527 175.900 0.027 0.000 1.272 62 Y CA 0.682 58.806 58.100 0.039 0.000 1.444 62 Y CB -2.026 36.452 38.460 0.029 0.000 1.445 62 Y HN 0.725 nan 8.280 nan 0.000 0.583 63 S N -3.100 112.656 115.700 0.094 0.000 2.697 63 S HA 0.554 5.024 4.470 -0.000 0.000 0.289 63 S C 0.624 175.246 174.600 0.037 0.000 1.149 63 S CA -0.567 57.672 58.200 0.064 0.000 0.850 63 S CB 1.977 65.205 63.200 0.046 0.000 1.151 63 S HN -0.033 nan 8.310 nan 0.000 0.491 64 D N 0.739 121.153 120.400 0.023 0.000 2.265 64 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 64 D C 1.632 177.938 176.300 0.010 0.000 0.977 64 D CA 1.030 55.035 54.000 0.008 0.000 0.871 64 D CB -0.451 40.349 40.800 0.000 0.000 0.925 64 D HN 0.557 nan 8.370 nan 0.000 0.485 65 I N 0.765 121.342 120.570 0.012 0.000 2.286 65 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 65 I C 2.299 178.440 176.117 0.040 0.000 1.115 65 I CA 1.560 62.866 61.300 0.010 0.000 1.392 65 I CB -0.291 37.702 38.000 -0.012 0.000 1.065 65 I HN 0.075 nan 8.210 nan 0.000 0.418 66 T N -2.186 112.398 114.554 0.050 0.000 3.065 66 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 66 T C 0.999 175.798 174.700 0.164 0.000 1.099 66 T CA -0.241 61.924 62.100 0.109 0.000 1.063 66 T CB -0.015 68.897 68.868 0.074 0.000 0.948 66 T HN 0.123 nan 8.240 nan 0.000 0.506 67 R N 1.746 122.291 120.500 0.076 0.000 2.543 67 R HA 0.424 4.764 4.340 -0.000 0.000 0.268 67 R C -2.747 173.446 176.300 -0.179 0.000 1.067 67 R CA -2.351 53.749 56.100 0.000 0.000 1.142 67 R CB -0.131 30.149 30.300 -0.034 0.000 1.110 67 R HN 0.080 nan 8.270 nan 0.000 0.549 68 P HA -0.120 nan 4.420 nan 0.000 0.261 68 P C 0.424 177.474 177.300 -0.416 0.000 1.173 68 P CA 1.497 63.953 63.100 -1.074 0.000 0.760 68 P CB 0.429 31.663 31.700 -0.776 0.000 0.783 69 G N 1.829 110.470 108.800 -0.264 0.000 2.254 69 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.225 69 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.225 69 G C 0.637 175.529 174.900 -0.013 0.000 1.003 69 G CA -0.160 44.888 45.100 -0.088 0.000 0.622 69 G HN 0.877 nan 8.290 nan 0.000 0.507 73 Y N 3.180 123.498 120.300 0.030 0.000 2.336 73 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 73 Y C 0.660 176.584 175.900 0.039 0.000 1.211 73 Y CA 1.581 59.704 58.100 0.038 0.000 1.346 73 Y CB 0.644 39.113 38.460 0.015 0.000 1.271 73 Y HN 0.382 nan 8.280 nan 0.000 0.538 74 T N 0.557 114.560 114.554 -0.919 0.000 0.542 74 T HA -0.185 4.165 4.350 -0.000 0.000 0.774 74 T C 0.516 175.060 174.700 -0.261 0.000 0.992 74 T CA 0.130 61.869 62.100 -0.602 0.000 4.076 74 T CB -1.921 66.764 68.868 -0.305 0.000 2.302 74 T HN 1.283 nan 8.240 nan 0.000 0.398 75 T N 0.399 114.827 114.554 -0.211 0.000 2.788 75 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 75 T C 1.883 176.563 174.700 -0.034 0.000 1.044 75 T CA 1.561 63.592 62.100 -0.115 0.000 1.139 75 T CB -0.321 68.472 68.868 -0.126 0.000 0.867 75 T HN 0.981 nan 8.240 nan 0.000 0.454 76 R N 1.215 121.685 120.500 -0.050 0.000 2.083 76 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 76 R C 2.739 179.041 176.300 0.004 0.000 1.137 76 R CA 1.435 57.523 56.100 -0.020 0.000 0.951 76 R CB -0.187 30.097 30.300 -0.027 0.000 0.851 76 R HN 0.397 nan 8.270 nan 0.000 0.434 77 R N -1.135 119.363 120.500 -0.003 0.000 2.115 77 R HA -0.132 4.208 4.340 -0.000 0.000 0.226 77 R C 2.185 178.501 176.300 0.026 0.000 1.100 77 R CA 1.306 57.409 56.100 0.005 0.000 0.980 77 R CB -0.379 29.919 30.300 -0.004 0.000 0.875 77 R HN 0.300 nan 8.270 nan 0.000 0.445 78 Y N 1.307 121.564 120.300 -0.072 0.000 2.145 78 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 78 Y C 2.286 178.155 175.900 -0.052 0.000 1.145 78 Y CA 1.464 59.526 58.100 -0.062 0.000 1.148 78 Y CB -0.399 38.014 38.460 -0.079 0.000 0.981 78 Y HN 0.039 nan 8.280 nan 0.000 0.507 79 A N 0.281 123.230 122.820 0.215 0.000 1.902 79 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 79 A C 2.420 180.019 177.584 0.024 0.000 1.181 79 A CA 2.003 54.110 52.037 0.117 0.000 0.623 79 A CB -1.506 17.529 19.000 0.059 0.000 0.818 79 A HN 0.590 nan 8.150 nan 0.000 0.443 80 A N -1.108 121.720 122.820 0.012 0.000 1.902 80 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 80 A C 2.412 179.986 177.584 -0.016 0.000 1.181 80 A CA 1.708 53.747 52.037 0.002 0.000 0.623 80 A CB -1.420 17.590 19.000 0.018 0.000 0.818 80 A HN 0.825 nan 8.150 nan 0.000 0.443 81 C N 0.536 119.803 119.300 -0.054 0.000 2.436 81 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 81 C C 2.671 177.614 174.990 -0.078 0.000 1.241 81 C CA 1.109 60.078 59.018 -0.083 0.000 1.721 81 C CB -1.416 26.215 27.740 -0.182 0.000 2.043 81 C HN 0.677 nan 8.230 nan 0.000 0.472 82 I N -0.098 120.402 120.570 -0.117 0.000 2.614 82 I HA -0.071 4.099 4.170 -0.000 0.000 0.258 82 I C 2.659 178.723 176.117 -0.088 0.000 1.189 82 I CA 1.576 62.827 61.300 -0.083 0.000 1.462 82 I CB -0.889 37.081 38.000 -0.050 0.000 1.092 82 I HN 0.353 nan 8.210 nan 0.000 0.442 83 R N 1.581 122.011 120.500 -0.117 0.000 2.075 83 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 83 R C 1.630 177.724 176.300 -0.343 0.000 1.126 83 R CA 2.129 58.076 56.100 -0.255 0.000 0.963 83 R CB -0.242 29.915 30.300 -0.238 0.000 0.858 83 R HN 0.359 nan 8.270 nan 0.000 0.435 84 D N 0.750 121.077 120.400 -0.122 0.000 2.117 84 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 84 D C 1.850 178.048 176.300 -0.170 0.000 0.987 84 D CA 0.753 54.717 54.000 -0.060 0.000 0.829 84 D CB -0.142 40.704 40.800 0.076 0.000 0.961 84 D HN 0.122 nan 8.370 nan 0.000 0.460 85 L N 1.172 122.407 121.223 0.020 0.000 2.083 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 85 L C 1.657 178.586 176.870 0.097 0.000 1.083 85 L CA 1.594 56.526 54.840 0.154 0.000 0.752 85 L CB -0.829 41.287 42.059 0.094 0.000 0.899 85 L HN -0.019 nan 8.230 nan 0.000 0.433 86 D N -1.675 118.708 120.400 -0.029 0.000 2.117 86 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 86 D C 2.200 178.510 176.300 0.017 0.000 0.987 86 D CA 1.274 55.244 54.000 -0.050 0.000 0.829 86 D CB -0.186 40.512 40.800 -0.169 0.000 0.961 86 D HN 0.267 nan 8.370 nan 0.000 0.460 87 Y N 0.238 120.511 120.300 -0.044 0.000 2.145 87 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 87 Y C 2.388 178.376 175.900 0.147 0.000 1.145 87 Y CA 0.663 58.773 58.100 0.017 0.000 1.148 87 Y CB -1.042 37.362 38.460 -0.093 0.000 0.981 87 Y HN 0.052 nan 8.280 nan 0.000 0.507 88 Y N -0.887 119.645 120.300 0.387 0.000 2.128 88 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 88 Y C 2.438 178.527 175.900 0.315 0.000 1.154 88 Y CA 1.030 59.325 58.100 0.325 0.000 1.149 88 Y CB -1.254 37.373 38.460 0.279 0.000 0.976 88 Y HN 0.131 nan 8.280 nan 0.000 0.505 89 L N 0.202 121.673 121.223 0.413 0.000 2.056 89 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 89 L C 2.583 179.502 176.870 0.082 0.000 1.078 89 L CA 1.674 56.713 54.840 0.331 0.000 0.749 89 L CB -0.598 41.607 42.059 0.244 0.000 0.901 89 L HN 0.073 nan 8.230 nan 0.000 0.433 90 R N -2.028 118.450 120.500 -0.037 0.000 2.073 90 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 90 R C 2.278 178.152 176.300 -0.709 0.000 1.134 90 R CA 1.967 57.837 56.100 -0.383 0.000 0.952 90 R CB -0.471 29.588 30.300 -0.403 0.000 0.850 90 R HN 0.395 nan 8.270 nan 0.000 0.433 91 Y N -0.127 120.015 120.300 -0.263 0.000 2.263 91 Y HA -0.017 4.533 4.550 -0.000 0.000 0.292 91 Y C 2.341 178.184 175.900 -0.094 0.000 1.130 91 Y CA 1.210 59.226 58.100 -0.140 0.000 1.179 91 Y CB -0.316 38.192 38.460 0.080 0.000 0.998 91 Y HN 0.231 nan 8.280 nan 0.000 0.532 92 A N -0.659 122.202 122.820 0.068 0.000 1.933 92 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 92 A C 2.249 179.698 177.584 -0.226 0.000 1.175 92 A CA 2.203 54.180 52.037 -0.100 0.000 0.628 92 A CB -1.128 17.672 19.000 -0.333 0.000 0.814 92 A HN 0.405 nan 8.150 nan 0.000 0.444 93 T N -0.988 113.436 114.554 -0.215 0.000 2.777 93 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 93 T C 1.746 176.374 174.700 -0.120 0.000 1.040 93 T CA 1.595 63.581 62.100 -0.190 0.000 1.141 93 T CB -0.425 68.334 68.868 -0.182 0.000 0.868 93 T HN 0.507 nan 8.240 nan 0.000 0.444 94 Y N 1.748 121.967 120.300 -0.135 0.000 2.114 94 Y HA 0.018 4.568 4.550 -0.000 0.000 0.284 94 Y C 2.830 178.606 175.900 -0.206 0.000 1.143 94 Y CA 0.126 58.145 58.100 -0.135 0.000 1.135 94 Y CB -1.439 36.963 38.460 -0.096 0.000 0.980 94 Y HN 0.204 nan 8.280 nan 0.000 0.499 95 A N -0.056 122.699 122.820 -0.108 0.000 1.908 95 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 95 A C 2.414 179.463 177.584 -0.891 0.000 1.181 95 A CA 1.935 53.689 52.037 -0.472 0.000 0.627 95 A CB -0.769 17.911 19.000 -0.534 0.000 0.818 95 A HN 0.418 nan 8.150 nan 0.000 0.445 96 M N -0.237 118.886 119.600 -0.795 0.000 2.086 96 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 96 M C 2.034 178.216 176.300 -0.196 0.000 1.067 96 M CA 1.728 56.710 55.300 -0.529 0.000 1.116 96 M CB -0.925 31.553 32.600 -0.203 0.000 1.348 96 M HN 0.427 nan 8.290 nan 0.000 0.407 97 L N 0.424 121.580 121.223 -0.113 0.000 2.012 97 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 97 L C 2.623 179.536 176.870 0.071 0.000 1.073 97 L CA 1.534 56.371 54.840 -0.004 0.000 0.748 97 L CB -0.853 41.223 42.059 0.027 0.000 0.891 97 L HN 0.402 nan 8.230 nan 0.000 0.431 98 A N -0.655 122.160 122.820 -0.008 0.000 2.067 98 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 98 A C 1.796 179.361 177.584 -0.032 0.000 1.158 98 A CA 1.016 53.044 52.037 -0.014 0.000 0.661 98 A CB -0.767 18.172 19.000 -0.100 0.000 0.801 98 A HN 0.591 nan 8.150 nan 0.000 0.452 99 G N -1.151 107.641 108.800 -0.013 0.000 2.179 99 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 99 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 99 G C -0.177 174.719 174.900 -0.007 0.000 1.010 99 G CA 0.571 45.718 45.100 0.078 0.000 0.736 99 G HN 0.725 nan 8.290 nan 0.000 0.513 100 D N -0.917 119.424 120.400 -0.098 0.000 2.990 100 D HA 0.342 4.982 4.640 -0.000 0.000 0.227 100 D C -2.048 174.193 176.300 -0.099 0.000 1.249 100 D CA -1.138 52.819 54.000 -0.070 0.000 0.891 100 D CB 2.216 42.939 40.800 -0.127 0.000 1.647 100 D HN -0.016 nan 8.370 nan 0.000 0.530 101 P HA -0.034 nan 4.420 nan 0.000 0.249 101 P C 1.213 178.371 177.300 -0.236 0.000 1.229 101 P CA 0.233 63.160 63.100 -0.290 0.000 0.788 101 P CB 0.279 31.478 31.700 -0.835 0.000 1.072 102 S N 0.530 116.159 115.700 -0.118 0.000 2.387 102 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 102 S C 2.013 176.598 174.600 -0.025 0.000 1.035 102 S CA 0.831 59.002 58.200 -0.050 0.000 1.014 102 S CB -1.678 61.496 63.200 -0.043 0.000 0.836 102 S HN 0.149 nan 8.310 nan 0.000 0.466 103 I N 0.936 121.491 120.570 -0.026 0.000 2.454 103 I HA -0.101 4.069 4.170 -0.000 0.000 0.254 103 I C 2.054 178.190 176.117 0.033 0.000 1.156 103 I CA 1.048 62.363 61.300 0.025 0.000 1.433 103 I CB -0.098 37.951 38.000 0.081 0.000 1.082 103 I HN 0.332 nan 8.210 nan 0.000 0.432 104 L N 0.130 121.373 121.223 0.032 0.000 2.072 104 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 104 L C 2.182 179.097 176.870 0.074 0.000 1.079 104 L CA 1.117 55.998 54.840 0.068 0.000 0.752 104 L CB -0.840 41.316 42.059 0.161 0.000 0.906 104 L HN 0.234 nan 8.230 nan 0.000 0.436 105 D N 0.278 120.749 120.400 0.117 0.000 2.084 105 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 105 D C 2.075 178.382 176.300 0.012 0.000 0.990 105 D CA 1.357 55.416 54.000 0.098 0.000 0.826 105 D CB -0.076 40.793 40.800 0.116 0.000 0.971 105 D HN 0.419 nan 8.370 nan 0.000 0.453 106 E N 0.352 120.550 120.200 -0.004 0.000 2.047 106 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 106 E C 2.068 178.627 176.600 -0.068 0.000 0.987 106 E CA 0.799 57.181 56.400 -0.029 0.000 0.799 106 E CB 0.058 29.746 29.700 -0.019 0.000 0.752 106 E HN 0.178 nan 8.360 nan 0.000 0.449 107 R N -0.270 120.164 120.500 -0.109 0.000 2.308 107 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 107 R C 1.698 177.758 176.300 -0.400 0.000 0.898 107 R CA 0.008 55.978 56.100 -0.218 0.000 1.046 107 R CB 0.812 31.012 30.300 -0.168 0.000 1.026 107 R HN -0.007 nan 8.270 nan 0.000 0.512 108 V N 0.188 119.909 119.914 -0.321 0.000 2.870 108 V HA 0.014 4.134 4.120 -0.000 0.000 0.232 108 V C 1.710 177.719 176.094 -0.142 0.000 1.161 108 V CA 0.554 62.675 62.300 -0.298 0.000 1.204 108 V CB -0.019 31.679 31.823 -0.208 0.000 1.003 108 V HN 0.112 nan 8.190 nan 0.000 0.499 109 L N 1.052 122.235 121.223 -0.067 0.000 2.465 109 L HA 0.025 4.365 4.340 -0.000 0.000 0.224 109 L C 1.392 178.218 176.870 -0.072 0.000 1.145 109 L CA 0.574 55.381 54.840 -0.055 0.000 0.834 109 L CB -0.564 41.488 42.059 -0.012 0.000 0.944 109 L HN 0.426 nan 8.230 nan 0.000 0.451 110 N N 1.683 120.336 118.700 -0.078 0.000 2.383 110 N HA -0.058 4.682 4.740 -0.000 0.000 0.295 110 N C 0.874 176.337 175.510 -0.078 0.000 1.281 110 N CA 0.844 53.853 53.050 -0.069 0.000 1.048 110 N CB 0.038 38.483 38.487 -0.071 0.000 1.455 110 N HN 0.410 nan 8.380 nan 0.000 0.488 111 G N 2.587 111.346 108.800 -0.069 0.000 2.149 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 111 G C 0.578 175.422 174.900 -0.094 0.000 1.018 111 G CA 0.180 45.240 45.100 -0.066 0.000 0.728 111 G HN 0.551 nan 8.290 nan 0.000 0.508 112 L N 0.248 121.391 121.223 -0.132 0.000 2.127 112 L HA 0.405 4.745 4.340 -0.000 0.000 0.203 112 L C 2.552 179.275 176.870 -0.244 0.000 1.080 112 L CA 2.708 57.407 54.840 -0.235 0.000 0.768 112 L CB -0.442 41.456 42.059 -0.269 0.000 0.924 112 L HN 0.273 nan 8.230 nan 0.000 0.444 113 K N -0.522 119.797 120.400 -0.135 0.000 2.097 113 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 113 K C 1.821 178.428 176.600 0.011 0.000 1.049 113 K CA 1.742 58.001 56.287 -0.048 0.000 0.933 113 K CB 0.108 32.592 32.500 -0.027 0.000 0.717 113 K HN 0.372 nan 8.250 nan 0.000 0.442 114 E N -0.425 119.770 120.200 -0.008 0.000 2.017 114 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 114 E C 1.976 178.603 176.600 0.046 0.000 0.997 114 E CA 1.981 58.391 56.400 0.016 0.000 0.804 114 E CB -0.491 29.209 29.700 -0.000 0.000 0.757 114 E HN 0.202 nan 8.360 nan 0.000 0.448 115 T N 0.546 115.119 114.554 0.031 0.000 2.624 115 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 115 T C 1.546 176.369 174.700 0.205 0.000 1.041 115 T CA 1.608 63.756 62.100 0.080 0.000 1.159 115 T CB -0.514 68.377 68.868 0.039 0.000 0.863 115 T HN 0.125 nan 8.240 nan 0.000 0.434 116 Y N 1.827 122.144 120.300 0.028 0.000 2.181 116 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 116 Y C 2.376 178.290 175.900 0.023 0.000 1.146 116 Y CA 0.364 58.483 58.100 0.033 0.000 1.164 116 Y CB -1.162 37.323 38.460 0.041 0.000 0.982 116 Y HN 0.369 nan 8.280 nan 0.000 0.515 117 N N -1.025 117.787 118.700 0.187 0.000 2.166 117 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 117 N C 2.119 177.672 175.510 0.071 0.000 1.019 117 N CA 1.115 54.224 53.050 0.098 0.000 0.856 117 N CB -0.214 38.316 38.487 0.071 0.000 0.993 117 N HN 0.118 nan 8.380 nan 0.000 0.426 118 S N 0.748 116.494 115.700 0.076 0.000 2.355 118 S HA 0.013 4.483 4.470 -0.000 0.000 0.222 118 S C 1.700 176.332 174.600 0.053 0.000 1.031 118 S CA 0.850 59.083 58.200 0.056 0.000 0.993 118 S CB -0.145 63.087 63.200 0.054 0.000 0.859 118 S HN 0.217 nan 8.310 nan 0.000 0.453 119 L N 0.356 121.620 121.223 0.069 0.000 2.418 119 L HA 0.265 4.605 4.340 -0.000 0.000 0.218 119 L C 1.761 178.643 176.870 0.021 0.000 1.125 119 L CA 0.517 55.386 54.840 0.048 0.000 0.835 119 L CB -0.461 41.636 42.059 0.063 0.000 0.953 119 L HN 0.582 nan 8.230 nan 0.000 0.454 120 G N 0.214 109.026 108.800 0.019 0.000 2.132 120 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 120 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 120 G C 0.149 175.020 174.900 -0.048 0.000 0.989 120 G CA -0.081 45.017 45.100 -0.004 0.000 0.676 120 G HN 0.075 nan 8.290 nan 0.000 0.522 121 V N 2.764 122.614 119.914 -0.107 0.000 2.521 121 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 121 V C -0.960 175.005 176.094 -0.215 0.000 1.034 121 V CA -0.802 61.338 62.300 -0.268 0.000 1.045 121 V CB 1.094 32.500 31.823 -0.695 0.000 0.974 121 V HN 0.312 nan 8.190 nan 0.000 0.480 122 P HA 0.187 nan 4.420 nan 0.000 0.269 122 P C 0.949 178.206 177.300 -0.071 0.000 1.263 122 P CA 0.122 63.171 63.100 -0.084 0.000 0.813 122 P CB 0.699 32.362 31.700 -0.062 0.000 0.868 123 I N 1.812 122.384 120.570 0.003 0.000 2.286 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 123 I C 2.535 178.678 176.117 0.044 0.000 1.115 123 I CA 1.516 62.868 61.300 0.088 0.000 1.392 123 I CB -0.448 37.635 38.000 0.138 0.000 1.065 123 I HN 0.342 nan 8.210 nan 0.000 0.418 124 S N 0.675 116.384 115.700 0.016 0.000 2.368 124 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 124 S C 2.173 176.769 174.600 -0.007 0.000 1.030 124 S CA 1.494 59.696 58.200 0.002 0.000 0.999 124 S CB -0.142 63.056 63.200 -0.002 0.000 0.844 124 S HN 0.477 nan 8.310 nan 0.000 0.459 125 A N 0.199 123.011 122.820 -0.014 0.000 1.968 125 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 125 A C 2.309 179.882 177.584 -0.018 0.000 1.169 125 A CA 1.924 53.948 52.037 -0.022 0.000 0.638 125 A CB -1.286 17.695 19.000 -0.032 0.000 0.812 125 A HN 0.573 nan 8.150 nan 0.000 0.446 126 T N -0.371 114.180 114.554 -0.005 0.000 2.821 126 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 126 T C 1.852 176.554 174.700 0.003 0.000 1.046 126 T CA 1.530 63.651 62.100 0.035 0.000 1.139 126 T CB -0.303 68.642 68.868 0.127 0.000 0.871 126 T HN 0.152 nan 8.240 nan 0.000 0.454 127 V N 1.540 121.447 119.914 -0.012 0.000 2.358 127 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 127 V C 2.598 178.665 176.094 -0.045 0.000 1.047 127 V CA 1.616 63.891 62.300 -0.042 0.000 1.035 127 V CB -0.627 31.178 31.823 -0.030 0.000 0.658 127 V HN 0.524 nan 8.190 nan 0.000 0.452 128 Q N -0.180 119.600 119.800 -0.033 0.000 2.084 128 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 128 Q C 2.428 178.400 176.000 -0.047 0.000 0.978 128 Q CA 1.800 57.581 55.803 -0.036 0.000 0.844 128 Q CB -0.424 28.299 28.738 -0.025 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.426 129 A N 0.976 123.773 122.820 -0.039 0.000 1.902 129 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 129 A C 2.044 179.586 177.584 -0.069 0.000 1.181 129 A CA 1.162 53.175 52.037 -0.040 0.000 0.623 129 A CB -0.624 18.368 19.000 -0.013 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 I N -0.619 119.903 120.570 -0.080 0.000 2.226 130 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 130 I C 2.635 178.605 176.117 -0.245 0.000 1.100 130 I CA 1.069 62.280 61.300 -0.148 0.000 1.374 130 I CB -0.374 37.538 38.000 -0.145 0.000 1.057 130 I HN 0.328 nan 8.210 nan 0.000 0.413 131 Q N 0.656 120.365 119.800 -0.151 0.000 2.124 131 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 131 Q C 2.444 178.348 176.000 -0.160 0.000 0.977 131 Q CA 1.794 57.516 55.803 -0.136 0.000 0.850 131 Q CB -0.400 28.297 28.738 -0.069 0.000 0.901 131 Q HN 0.572 nan 8.270 nan 0.000 0.429 132 A N 0.425 123.163 122.820 -0.136 0.000 1.930 132 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 132 A C 2.145 179.628 177.584 -0.168 0.000 1.175 132 A CA 1.151 53.120 52.037 -0.113 0.000 0.627 132 A CB -0.411 18.546 19.000 -0.072 0.000 0.815 132 A HN 0.280 nan 8.150 nan 0.000 0.443 133 M N -0.675 118.766 119.600 -0.265 0.000 2.175 133 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 133 M C 2.268 178.242 176.300 -0.544 0.000 1.063 133 M CA 1.893 56.980 55.300 -0.355 0.000 1.119 133 M CB -0.346 32.002 32.600 -0.421 0.000 1.377 133 M HN 0.554 nan 8.290 nan 0.000 0.415 134 K N 1.029 120.987 120.400 -0.737 0.000 2.026 134 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 134 K C 1.545 178.085 176.600 -0.100 0.000 1.048 134 K CA 1.720 57.715 56.287 -0.487 0.000 0.929 134 K CB -0.005 32.347 32.500 -0.246 0.000 0.713 134 K HN 0.356 nan 8.250 nan 0.000 0.439 135 E N 0.208 120.349 120.200 -0.100 0.000 2.051 135 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 135 E C 2.056 178.648 176.600 -0.014 0.000 0.991 135 E CA 1.485 57.865 56.400 -0.032 0.000 0.799 135 E CB -0.000 29.679 29.700 -0.035 0.000 0.748 135 E HN 0.097 nan 8.360 nan 0.000 0.449 136 V N 1.184 121.076 119.914 -0.036 0.000 2.295 136 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 136 V C 2.299 178.408 176.094 0.025 0.000 1.049 136 V CA 2.182 64.477 62.300 -0.008 0.000 1.024 136 V CB -0.743 31.068 31.823 -0.019 0.000 0.648 136 V HN 0.347 nan 8.190 nan 0.000 0.447 137 T N 0.435 115.016 114.554 0.045 0.000 2.746 137 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 137 T C 2.094 176.864 174.700 0.118 0.000 1.039 137 T CA 1.620 63.795 62.100 0.126 0.000 1.142 137 T CB -0.483 68.561 68.868 0.294 0.000 0.866 137 T HN 0.572 nan 8.240 nan 0.000 0.444 138 A N 2.060 124.946 122.820 0.111 0.000 1.892 138 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 138 A C 2.575 180.196 177.584 0.061 0.000 1.188 138 A CA 2.414 54.506 52.037 0.092 0.000 0.631 138 A CB -1.029 18.018 19.000 0.078 0.000 0.822 138 A HN 0.628 nan 8.150 nan 0.000 0.447 139 S N -0.705 115.022 115.700 0.046 0.000 2.474 139 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 139 S C 1.745 176.367 174.600 0.036 0.000 0.997 139 S CA 1.299 59.520 58.200 0.035 0.000 0.949 139 S CB -0.446 62.769 63.200 0.025 0.000 0.766 139 S HN 0.434 nan 8.310 nan 0.000 0.517 140 L N 1.139 122.389 121.223 0.045 0.000 2.168 140 L HA 0.131 4.471 4.340 -0.000 0.000 0.203 140 L C 2.411 179.306 176.870 0.042 0.000 1.078 140 L CA 0.871 55.736 54.840 0.042 0.000 0.780 140 L CB -0.127 41.960 42.059 0.047 0.000 0.939 140 L HN 0.439 nan 8.230 nan 0.000 0.451 141 V N -3.262 116.683 119.914 0.053 0.000 3.647 141 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 141 V C 0.801 176.920 176.094 0.043 0.000 1.314 141 V CA 0.072 62.400 62.300 0.048 0.000 1.125 141 V CB -0.906 30.952 31.823 0.058 0.000 0.907 141 V HN 0.397 nan 8.190 nan 0.000 0.434 142 G N 0.322 109.148 108.800 0.042 0.000 2.730 142 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 142 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 142 G C -1.457 173.467 174.900 0.041 0.000 1.343 142 G CA -0.320 44.802 45.100 0.036 0.000 0.826 142 G HN 0.317 nan 8.290 nan 0.000 0.582 143 P HA -0.139 nan 4.420 nan 0.000 0.214 143 P C 1.392 178.716 177.300 0.039 0.000 1.164 143 P CA 2.103 65.224 63.100 0.035 0.000 0.942 143 P CB -0.083 31.633 31.700 0.027 0.000 0.791 144 D N -1.176 119.244 120.400 0.034 0.000 2.092 144 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 144 D C 2.043 178.369 176.300 0.043 0.000 0.994 144 D CA 1.798 55.818 54.000 0.034 0.000 0.828 144 D CB -0.971 39.846 40.800 0.028 0.000 0.963 144 D HN 0.075 nan 8.370 nan 0.000 0.450 145 A N 0.317 123.164 122.820 0.045 0.000 1.930 145 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 145 A C 2.346 179.974 177.584 0.073 0.000 1.175 145 A CA 1.867 53.935 52.037 0.053 0.000 0.627 145 A CB -1.126 17.901 19.000 0.045 0.000 0.815 145 A HN 0.308 nan 8.150 nan 0.000 0.443 146 G N -0.425 108.422 108.800 0.078 0.000 2.432 146 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 146 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 146 G C 1.624 176.589 174.900 0.108 0.000 1.135 146 G CA 1.251 46.415 45.100 0.106 0.000 0.767 146 G HN 0.583 nan 8.290 nan 0.000 0.550 147 K N 0.111 120.556 120.400 0.075 0.000 2.076 147 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 147 K C 2.333 178.962 176.600 0.049 0.000 1.051 147 K CA 1.290 57.612 56.287 0.058 0.000 0.949 147 K CB -0.057 32.466 32.500 0.039 0.000 0.726 147 K HN 0.224 nan 8.250 nan 0.000 0.443 148 E N 0.173 120.410 120.200 0.061 0.000 2.106 148 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 148 E C 1.812 178.486 176.600 0.123 0.000 0.984 148 E CA 1.305 57.755 56.400 0.083 0.000 0.806 148 E CB 0.022 29.792 29.700 0.116 0.000 0.750 148 E HN 0.199 nan 8.360 nan 0.000 0.458 149 M N -0.323 119.337 119.600 0.100 0.000 2.132 149 M HA 0.020 4.500 4.480 -0.000 0.000 0.263 149 M C 2.282 178.566 176.300 -0.026 0.000 1.065 149 M CA 1.550 56.853 55.300 0.005 0.000 1.122 149 M CB -1.365 31.236 32.600 0.000 0.000 1.365 149 M HN 0.322 nan 8.290 nan 0.000 0.411 150 G N -0.199 108.687 108.800 0.144 0.000 2.469 150 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 150 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 150 G C 1.622 176.557 174.900 0.058 0.000 1.136 150 G CA 1.113 46.339 45.100 0.211 0.000 0.759 150 G HN 0.360 nan 8.290 nan 0.000 0.562 151 V N -0.212 119.628 119.914 -0.123 0.000 2.392 151 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 151 V C 2.411 178.232 176.094 -0.454 0.000 1.059 151 V CA 1.764 63.857 62.300 -0.345 0.000 1.051 151 V CB -0.643 30.814 31.823 -0.611 0.000 0.658 151 V HN 0.495 nan 8.190 nan 0.000 0.455 152 Y N -2.125 118.157 120.300 -0.031 0.000 2.365 152 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 152 Y C 2.132 178.058 175.900 0.043 0.000 1.119 152 Y CA 0.504 58.575 58.100 -0.049 0.000 1.203 152 Y CB -0.604 37.745 38.460 -0.185 0.000 1.026 152 Y HN 0.143 nan 8.280 nan 0.000 0.549 153 F N 0.776 120.826 119.950 0.166 0.000 2.102 153 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 153 F C 1.998 177.831 175.800 0.055 0.000 1.105 153 F CA 1.253 59.314 58.000 0.102 0.000 1.239 153 F CB -0.806 38.236 39.000 0.070 0.000 0.991 153 F HN 0.038 nan 8.300 nan 0.000 0.474 154 D N -1.316 119.227 120.400 0.237 0.000 2.144 154 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 154 D C 2.102 178.457 176.300 0.092 0.000 0.984 154 D CA 1.144 55.213 54.000 0.115 0.000 0.834 154 D CB -0.776 40.063 40.800 0.065 0.000 0.955 154 D HN 0.307 nan 8.370 nan 0.000 0.465 155 Y N 1.169 121.467 120.300 -0.003 0.000 2.224 155 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 155 Y C 2.199 178.107 175.900 0.014 0.000 1.146 155 Y CA 1.197 59.295 58.100 -0.005 0.000 1.182 155 Y CB -0.183 38.279 38.460 0.003 0.000 0.983 155 Y HN -0.078 nan 8.280 nan 0.000 0.524 156 I N -1.470 119.228 120.570 0.213 0.000 2.202 156 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 156 I C 2.390 178.476 176.117 -0.052 0.000 1.091 156 I CA 1.127 62.478 61.300 0.086 0.000 1.368 156 I CB -0.633 37.404 38.000 0.062 0.000 1.058 156 I HN 0.273 nan 8.210 nan 0.000 0.410 157 C N 0.120 119.397 119.300 -0.039 0.000 2.411 157 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 157 C C 3.152 178.096 174.990 -0.077 0.000 1.288 157 C CA 1.153 60.133 59.018 -0.064 0.000 1.764 157 C CB -1.003 26.718 27.740 -0.032 0.000 1.974 157 C HN 0.487 nan 8.230 nan 0.000 0.498 158 S N 0.508 116.144 115.700 -0.108 0.000 2.387 158 S HA -0.020 4.450 4.470 -0.000 0.000 0.226 158 S C 2.064 176.565 174.600 -0.165 0.000 1.026 158 S CA 1.306 59.420 58.200 -0.144 0.000 0.972 158 S CB -0.483 62.594 63.200 -0.205 0.000 0.814 158 S HN 0.759 nan 8.310 nan 0.000 0.477 159 G N 1.015 109.697 108.800 -0.197 0.000 2.471 159 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 159 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 159 G C 1.227 176.067 174.900 -0.100 0.000 1.125 159 G CA 0.304 45.307 45.100 -0.162 0.000 0.775 159 G HN 0.424 nan 8.290 nan 0.000 0.548 160 L N 0.491 121.663 121.223 -0.084 0.000 2.307 160 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 160 L C 1.538 178.392 176.870 -0.026 0.000 1.099 160 L CA -0.090 54.722 54.840 -0.047 0.000 0.816 160 L CB -0.033 42.009 42.059 -0.029 0.000 0.952 160 L HN 0.070 nan 8.230 nan 0.000 0.455 161 S N 0.000 115.674 115.700 -0.043 0.000 2.498 161 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 161 S CA 0.000 58.181 58.200 -0.033 0.000 1.107 161 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517