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 2rfl_1_H DATA FIRST_RESID 3 DATA SEQUENCE ASFPTRVYLL RHAKAAWAAP GERDFDRGLN EAGFAEAEII ADLAADRRYR DATA SEQUENCE PDLILSSTAA RCRQTTQAWQ RAFXXXIDIV YIDEXYNARS ETYLSLIAAQ DATA SEQUENCE TEVQSVXLVG HNPTXEATLE AXIGEDLLHA ALPSGFPTSG LAVLDQDXXX DATA SEQUENCE XXXKNRWRLI DFLAP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.525 177.584 -0.098 0.000 1.274 3 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 3 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 4 S N -0.599 115.057 115.700 -0.074 0.000 2.546 4 S HA 0.747 5.217 4.470 -0.001 0.000 0.274 4 S C -2.183 172.505 174.600 0.146 0.000 1.121 4 S CA -0.332 57.865 58.200 -0.004 0.000 0.887 4 S CB 1.126 64.332 63.200 0.010 0.000 1.094 4 S HN 0.607 nan 8.310 nan 0.000 0.474 5 F N 2.945 122.911 119.950 0.025 0.000 2.495 5 F HA 0.571 5.098 4.527 -0.001 0.000 0.327 5 F C -2.329 173.524 175.800 0.088 0.000 1.103 5 F CA -2.397 55.634 58.000 0.051 0.000 0.949 5 F CB 1.833 40.854 39.000 0.034 0.000 1.142 5 F HN 0.316 nan 8.300 nan 0.000 0.457 6 P HA 0.081 nan 4.420 nan 0.000 0.271 6 P C 0.611 178.081 177.300 0.283 0.000 1.226 6 P CA 0.250 63.426 63.100 0.127 0.000 0.765 6 P CB 0.765 32.515 31.700 0.083 0.000 0.835 7 T N 2.669 117.308 114.554 0.142 0.000 3.100 7 T HA 0.046 4.395 4.350 -0.001 0.000 0.253 7 T C 0.536 175.343 174.700 0.179 0.000 1.118 7 T CA 0.377 62.594 62.100 0.194 0.000 1.058 7 T CB -0.293 68.721 68.868 0.243 0.000 0.953 7 T HN 0.294 nan 8.240 nan 0.000 0.515 8 R N 0.406 120.953 120.500 0.079 0.000 2.564 8 R HA 0.577 4.917 4.340 -0.001 0.000 0.284 8 R C -2.142 173.987 176.300 -0.285 0.000 1.031 8 R CA -0.561 55.497 56.100 -0.069 0.000 0.904 8 R CB 1.822 31.994 30.300 -0.214 0.000 1.199 8 R HN 0.053 nan 8.270 nan 0.000 0.443 9 V N 4.808 124.484 119.914 -0.396 0.000 2.513 9 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 9 V C -1.067 174.705 176.094 -0.536 0.000 1.035 9 V CA -0.620 61.389 62.300 -0.485 0.000 0.889 9 V CB 1.603 33.048 31.823 -0.629 0.000 0.988 9 V HN 0.657 nan 8.190 nan 0.000 0.440 10 Y N 4.287 124.459 120.300 -0.213 0.000 2.352 10 Y HA 0.658 5.208 4.550 -0.001 0.000 0.339 10 Y C -0.059 175.707 175.900 -0.223 0.000 0.992 10 Y CA -0.857 57.114 58.100 -0.215 0.000 1.100 10 Y CB 1.661 39.989 38.460 -0.219 0.000 1.192 10 Y HN 0.370 nan 8.280 nan 0.000 0.458 11 L N 5.521 126.737 121.223 -0.012 0.000 2.305 11 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 11 L C -1.121 175.755 176.870 0.010 0.000 1.013 11 L CA -0.818 54.014 54.840 -0.014 0.000 0.819 11 L CB 1.621 43.738 42.059 0.096 0.000 1.227 11 L HN 0.493 nan 8.230 nan 0.000 0.417 12 L N 4.457 125.597 121.223 -0.138 0.000 2.404 12 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 12 L C -0.315 176.445 176.870 -0.183 0.000 0.980 12 L CA -0.251 54.504 54.840 -0.143 0.000 0.836 12 L CB 1.653 43.490 42.059 -0.370 0.000 1.238 12 L HN 0.557 nan 8.230 nan 0.000 0.408 13 R N 2.732 123.168 120.500 -0.107 0.000 2.390 13 R HA 0.234 4.573 4.340 -0.001 0.000 0.291 13 R C -0.490 175.696 176.300 -0.190 0.000 1.070 13 R CA -0.474 55.499 56.100 -0.213 0.000 1.014 13 R CB 0.452 30.595 30.300 -0.261 0.000 1.007 13 R HN 0.941 nan 8.270 nan 0.000 0.466 14 H N 1.357 120.322 119.070 -0.175 0.000 3.058 14 H HA 0.104 4.659 4.556 -0.001 0.000 0.347 14 H C -0.397 174.886 175.328 -0.075 0.000 1.087 14 H CA 0.235 56.191 56.048 -0.152 0.000 1.375 14 H CB 0.392 30.030 29.762 -0.206 0.000 1.312 14 H HN 0.685 nan 8.280 nan 0.000 0.607 15 A N 2.727 125.557 122.820 0.016 0.000 2.313 15 A HA 0.217 4.537 4.320 -0.001 0.000 0.261 15 A C 0.234 177.840 177.584 0.036 0.000 1.090 15 A CA -0.747 51.282 52.037 -0.013 0.000 0.807 15 A CB 0.161 19.159 19.000 -0.002 0.000 1.055 15 A HN 0.835 nan 8.150 nan 0.000 0.492 16 K N -0.404 119.975 120.400 -0.035 0.000 2.542 16 K HA 0.234 4.553 4.320 -0.001 0.000 0.276 16 K C 0.153 176.683 176.600 -0.117 0.000 0.963 16 K CA 0.846 57.100 56.287 -0.054 0.000 0.975 16 K CB 0.272 32.738 32.500 -0.057 0.000 0.901 16 K HN 0.773 nan 8.250 nan 0.000 0.506 17 A N 1.224 123.932 122.820 -0.187 0.000 2.384 17 A HA 0.653 4.972 4.320 -0.001 0.000 0.312 17 A C -0.699 176.713 177.584 -0.286 0.000 1.113 17 A CA -0.671 51.210 52.037 -0.261 0.000 0.779 17 A CB 1.437 20.255 19.000 -0.304 0.000 1.307 17 A HN 0.741 nan 8.150 nan 0.000 0.436 18 A N 0.071 122.782 122.820 -0.182 0.000 2.466 18 A HA 0.430 4.750 4.320 -0.001 0.000 0.238 18 A C -0.509 176.989 177.584 -0.142 0.000 1.074 18 A CA 0.078 52.069 52.037 -0.077 0.000 0.774 18 A CB -0.237 18.769 19.000 0.010 0.000 1.015 18 A HN 0.723 nan 8.150 nan 0.000 0.498 19 W N 0.661 121.973 121.300 0.020 0.000 2.261 19 W HA 0.481 5.140 4.660 -0.001 0.000 0.323 19 W C 0.841 177.372 176.519 0.019 0.000 1.243 19 W CA 0.510 57.869 57.345 0.023 0.000 1.210 19 W CB 0.664 30.140 29.460 0.027 0.000 1.149 19 W HN 0.928 nan 8.180 nan 0.000 0.562 20 A N 2.417 125.376 122.820 0.232 0.000 2.587 20 A HA 0.387 4.706 4.320 -0.001 0.000 0.233 20 A C 0.429 178.092 177.584 0.131 0.000 1.049 20 A CA 0.294 52.414 52.037 0.139 0.000 0.754 20 A CB -0.289 18.788 19.000 0.127 0.000 0.977 20 A HN 0.844 nan 8.150 nan 0.000 0.509 21 A N 3.370 126.243 122.820 0.089 0.000 2.296 21 A HA 0.630 4.949 4.320 -0.001 0.000 0.264 21 A C -2.339 175.283 177.584 0.063 0.000 1.097 21 A CA -1.441 50.640 52.037 0.073 0.000 0.811 21 A CB -0.476 18.558 19.000 0.056 0.000 1.072 21 A HN 0.654 nan 8.150 nan 0.000 0.495 22 P HA 0.328 nan 4.420 nan 0.000 0.270 22 P C 0.882 178.205 177.300 0.037 0.000 1.242 22 P CA 1.521 64.645 63.100 0.041 0.000 0.768 22 P CB 0.688 32.407 31.700 0.032 0.000 0.820 23 G N 2.844 111.667 108.800 0.038 0.000 2.659 23 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.212 23 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.212 23 G C 0.309 175.232 174.900 0.039 0.000 1.226 23 G CA -0.181 44.939 45.100 0.034 0.000 0.739 23 G HN 0.592 nan 8.290 nan 0.000 0.528 24 E N 2.138 122.363 120.200 0.043 0.000 2.653 24 E HA 0.314 4.663 4.350 -0.001 0.000 0.264 24 E C 0.913 177.547 176.600 0.056 0.000 0.949 24 E CA 0.323 56.750 56.400 0.045 0.000 0.953 24 E CB 0.219 29.946 29.700 0.044 0.000 0.925 24 E HN 0.518 nan 8.360 nan 0.000 0.475 25 R N 3.442 123.978 120.500 0.061 0.000 2.441 25 R HA 0.008 4.347 4.340 -0.001 0.000 0.284 25 R C 1.039 177.393 176.300 0.090 0.000 1.070 25 R CA -0.244 55.907 56.100 0.085 0.000 1.047 25 R CB 0.581 30.942 30.300 0.101 0.000 1.016 25 R HN 0.721 nan 8.270 nan 0.000 0.477 26 D N 2.731 123.202 120.400 0.119 0.000 2.190 26 D HA -0.244 4.396 4.640 -0.001 0.000 0.200 26 D C 1.329 177.690 176.300 0.102 0.000 0.992 26 D CA 1.458 55.532 54.000 0.123 0.000 0.854 26 D CB 0.143 41.044 40.800 0.169 0.000 0.936 26 D HN 0.533 nan 8.370 nan 0.000 0.462 27 F N 1.717 121.620 119.950 -0.077 0.000 2.102 27 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 27 F C 1.589 177.244 175.800 -0.242 0.000 1.105 27 F CA 1.502 59.267 58.000 -0.391 0.000 1.239 27 F CB -0.266 38.383 39.000 -0.585 0.000 0.991 27 F HN -0.176 nan 8.300 nan 0.000 0.474 28 D N 0.491 120.812 120.400 -0.132 0.000 2.352 28 D HA -0.020 4.619 4.640 -0.001 0.000 0.232 28 D C 0.534 176.737 176.300 -0.162 0.000 1.055 28 D CA 0.324 54.224 54.000 -0.167 0.000 0.891 28 D CB -0.493 40.306 40.800 -0.003 0.000 0.897 28 D HN 0.162 nan 8.370 nan 0.000 0.529 29 R N 0.337 120.737 120.500 -0.167 0.000 2.404 29 R HA 0.304 4.643 4.340 -0.001 0.000 0.315 29 R C 0.766 176.965 176.300 -0.169 0.000 1.032 29 R CA -0.115 55.907 56.100 -0.131 0.000 0.992 29 R CB 0.436 30.661 30.300 -0.125 0.000 0.959 29 R HN -0.005 nan 8.270 nan 0.000 0.428 30 G N 3.262 111.993 108.800 -0.114 0.000 2.606 30 G HA2 0.178 4.138 3.960 -0.001 0.000 0.252 30 G HA3 0.178 4.138 3.960 -0.001 0.000 0.252 30 G C -0.523 174.261 174.900 -0.194 0.000 1.206 30 G CA -0.707 44.328 45.100 -0.108 0.000 0.861 30 G HN 0.402 nan 8.290 nan 0.000 0.561 31 L N 0.350 121.385 121.223 -0.313 0.000 2.476 31 L HA 0.159 4.498 4.340 -0.001 0.000 0.264 31 L C 0.948 177.448 176.870 -0.617 0.000 1.224 31 L CA 0.240 54.715 54.840 -0.608 0.000 0.821 31 L CB 0.499 41.927 42.059 -1.051 0.000 1.101 31 L HN 0.641 nan 8.230 nan 0.000 0.488 32 N N -0.108 118.264 118.700 -0.547 0.000 2.485 32 N HA 0.128 4.867 4.740 -0.001 0.000 0.280 32 N C 0.471 176.011 175.510 0.050 0.000 1.205 32 N CA -0.612 52.343 53.050 -0.159 0.000 0.959 32 N CB 1.365 39.809 38.487 -0.072 0.000 1.206 32 N HN 0.682 nan 8.380 nan 0.000 0.545 33 E N 1.065 121.460 120.200 0.326 0.000 2.026 33 E HA -0.323 4.026 4.350 -0.001 0.000 0.206 33 E C 1.734 178.454 176.600 0.200 0.000 1.028 33 E CA 2.136 58.728 56.400 0.321 0.000 0.845 33 E CB -0.190 29.617 29.700 0.178 0.000 0.772 33 E HN 0.689 nan 8.360 nan 0.000 0.462 34 A N 0.405 123.292 122.820 0.111 0.000 1.903 34 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 34 A C 2.456 180.068 177.584 0.047 0.000 1.191 34 A CA 2.368 54.448 52.037 0.073 0.000 0.638 34 A CB -1.556 17.478 19.000 0.057 0.000 0.823 34 A HN 0.526 nan 8.150 nan 0.000 0.451 35 G N -1.866 106.918 108.800 -0.026 0.000 2.408 35 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.217 35 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.217 35 G C 1.332 176.174 174.900 -0.097 0.000 1.150 35 G CA 1.012 46.045 45.100 -0.111 0.000 0.776 35 G HN 0.416 nan 8.290 nan 0.000 0.542 36 F N 1.718 121.688 119.950 0.033 0.000 2.113 36 F HA 0.100 4.626 4.527 -0.001 0.000 0.297 36 F C 3.036 178.853 175.800 0.029 0.000 1.103 36 F CA 0.938 58.957 58.000 0.032 0.000 1.248 36 F CB -0.634 38.379 39.000 0.021 0.000 0.999 36 F HN 0.231 nan 8.300 nan 0.000 0.475 37 A N -0.056 122.900 122.820 0.226 0.000 1.858 37 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 37 A C 2.142 179.780 177.584 0.089 0.000 1.190 37 A CA 1.794 53.907 52.037 0.127 0.000 0.617 37 A CB -0.893 18.165 19.000 0.097 0.000 0.827 37 A HN 0.419 nan 8.150 nan 0.000 0.443 38 E N -0.440 119.807 120.200 0.079 0.000 2.130 38 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 38 E C 2.164 178.807 176.600 0.072 0.000 0.998 38 E CA 1.057 57.493 56.400 0.061 0.000 0.806 38 E CB -0.257 29.473 29.700 0.049 0.000 0.738 38 E HN 0.631 nan 8.360 nan 0.000 0.459 39 A N 0.896 123.772 122.820 0.093 0.000 2.067 39 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 39 A C 1.938 179.583 177.584 0.101 0.000 1.156 39 A CA 1.062 53.182 52.037 0.139 0.000 0.683 39 A CB -0.174 18.923 19.000 0.162 0.000 0.808 39 A HN 0.215 nan 8.150 nan 0.000 0.455 40 E N -0.269 119.968 120.200 0.062 0.000 2.046 40 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 40 E C 1.609 178.172 176.600 -0.062 0.000 0.982 40 E CA 0.981 57.378 56.400 -0.005 0.000 0.800 40 E CB -0.179 29.535 29.700 0.023 0.000 0.756 40 E HN 0.467 nan 8.360 nan 0.000 0.449 41 I N 1.387 121.943 120.570 -0.024 0.000 2.208 41 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 41 I C 2.049 178.131 176.117 -0.059 0.000 1.097 41 I CA 0.884 62.162 61.300 -0.038 0.000 1.363 41 I CB -0.216 37.781 38.000 -0.004 0.000 1.051 41 I HN 0.303 nan 8.210 nan 0.000 0.413 42 I N 0.234 120.787 120.570 -0.028 0.000 2.233 42 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 42 I C 2.714 178.683 176.117 -0.247 0.000 1.093 42 I CA 1.526 62.813 61.300 -0.021 0.000 1.380 42 I CB -1.866 36.213 38.000 0.132 0.000 1.067 42 I HN 0.182 nan 8.210 nan 0.000 0.413 43 A N 1.125 123.674 122.820 -0.452 0.000 1.859 43 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 43 A C 2.062 179.251 177.584 -0.659 0.000 1.198 43 A CA 2.284 53.689 52.037 -1.054 0.000 0.629 43 A CB -0.823 17.642 19.000 -0.892 0.000 0.830 43 A HN 0.374 nan 8.150 nan 0.000 0.446 44 D N -0.628 119.532 120.400 -0.401 0.000 2.144 44 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 44 D C 1.840 177.975 176.300 -0.277 0.000 0.984 44 D CA 1.239 55.039 54.000 -0.334 0.000 0.834 44 D CB -0.414 40.247 40.800 -0.230 0.000 0.955 44 D HN 0.303 nan 8.370 nan 0.000 0.465 45 L N 1.079 122.180 121.223 -0.202 0.000 2.079 45 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 45 L C 2.101 178.888 176.870 -0.139 0.000 1.081 45 L CA 1.739 56.498 54.840 -0.135 0.000 0.752 45 L CB -0.701 41.319 42.059 -0.065 0.000 0.896 45 L HN -0.036 nan 8.230 nan 0.000 0.433 46 A N -1.081 121.637 122.820 -0.171 0.000 1.968 46 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 46 A C 2.376 179.891 177.584 -0.115 0.000 1.169 46 A CA 1.329 53.336 52.037 -0.050 0.000 0.638 46 A CB -0.850 18.096 19.000 -0.090 0.000 0.812 46 A HN 0.527 nan 8.150 nan 0.000 0.446 47 A N 0.023 122.623 122.820 -0.365 0.000 1.970 47 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 47 A C 1.648 179.012 177.584 -0.365 0.000 1.170 47 A CA 1.482 53.149 52.037 -0.616 0.000 0.645 47 A CB -0.404 17.926 19.000 -1.116 0.000 0.816 47 A HN 0.412 nan 8.150 nan 0.000 0.447 48 D N 0.126 120.353 120.400 -0.288 0.000 2.133 48 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 48 D C 1.875 178.042 176.300 -0.223 0.000 0.997 48 D CA 1.336 55.207 54.000 -0.215 0.000 0.840 48 D CB -0.263 40.434 40.800 -0.172 0.000 0.947 48 D HN 0.419 nan 8.370 nan 0.000 0.452 49 R N -0.208 120.108 120.500 -0.307 0.000 2.310 49 R HA 0.199 4.539 4.340 -0.001 0.000 0.202 49 R C 0.107 176.135 176.300 -0.453 0.000 0.933 49 R CA -0.107 55.699 56.100 -0.489 0.000 1.054 49 R CB 0.346 30.107 30.300 -0.899 0.000 0.985 49 R HN 0.001 nan 8.270 nan 0.000 0.489 50 R N -0.345 120.023 120.500 -0.221 0.000 3.531 50 R HA -0.187 4.153 4.340 -0.001 0.000 0.280 50 R C -1.082 175.311 176.300 0.156 0.000 1.130 50 R CA 0.550 56.648 56.100 -0.003 0.000 0.757 50 R CB -2.352 27.944 30.300 -0.007 0.000 1.218 50 R HN 0.251 nan 8.270 nan 0.000 0.454 51 Y N 0.955 121.379 120.300 0.207 0.000 2.994 51 Y HA 0.158 4.708 4.550 -0.001 0.000 0.393 51 Y C 1.451 177.339 175.900 -0.021 0.000 1.118 51 Y CA -0.643 57.561 58.100 0.174 0.000 1.906 51 Y CB -0.147 38.368 38.460 0.092 0.000 1.925 51 Y HN 0.011 nan 8.280 nan 0.000 0.446 52 R N 3.387 124.038 120.500 0.251 0.000 2.316 52 R HA 0.198 4.538 4.340 -0.001 0.000 0.314 52 R C -2.726 173.578 176.300 0.006 0.000 1.069 52 R CA -1.385 54.661 56.100 -0.091 0.000 0.959 52 R CB 0.516 30.879 30.300 0.105 0.000 0.987 52 R HN 0.131 nan 8.270 nan 0.000 0.446 53 P HA 0.189 nan 4.420 nan 0.000 0.282 53 P C -0.755 176.520 177.300 -0.040 0.000 1.259 53 P CA -0.467 62.675 63.100 0.069 0.000 0.826 53 P CB 1.180 32.907 31.700 0.046 0.000 1.064 54 D N 0.123 120.510 120.400 -0.022 0.000 2.249 54 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 54 D C 0.382 176.639 176.300 -0.072 0.000 0.962 54 D CA 1.178 55.148 54.000 -0.050 0.000 0.860 54 D CB 0.133 40.895 40.800 -0.063 0.000 0.955 54 D HN 0.156 nan 8.370 nan 0.000 0.505 55 L N 0.519 121.691 121.223 -0.085 0.000 2.505 55 L HA 0.387 4.726 4.340 -0.001 0.000 0.266 55 L C -1.698 175.083 176.870 -0.147 0.000 0.954 55 L CA -0.549 54.224 54.840 -0.111 0.000 0.852 55 L CB 2.068 44.067 42.059 -0.100 0.000 1.282 55 L HN -0.239 nan 8.230 nan 0.000 0.403 56 I N 5.820 126.274 120.570 -0.193 0.000 2.339 56 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 56 I C -0.658 175.287 176.117 -0.286 0.000 0.994 56 I CA -0.501 60.645 61.300 -0.257 0.000 1.191 56 I CB 1.327 39.147 38.000 -0.300 0.000 1.343 56 I HN 0.436 nan 8.210 nan 0.000 0.458 57 L N 5.697 126.752 121.223 -0.279 0.000 2.275 57 L HA 0.524 4.863 4.340 -0.001 0.000 0.288 57 L C 0.148 176.820 176.870 -0.330 0.000 1.046 57 L CA -0.157 54.511 54.840 -0.286 0.000 0.805 57 L CB 1.448 43.366 42.059 -0.235 0.000 1.193 57 L HN 0.577 nan 8.230 nan 0.000 0.426 58 S N 1.630 117.135 115.700 -0.325 0.000 2.536 58 S HA 0.391 4.861 4.470 -0.001 0.000 0.287 58 S C -0.449 174.131 174.600 -0.034 0.000 1.101 58 S CA -0.525 57.534 58.200 -0.235 0.000 0.950 58 S CB 2.000 65.049 63.200 -0.252 0.000 1.056 58 S HN 0.618 nan 8.310 nan 0.000 0.481 59 S N 2.183 117.890 115.700 0.012 0.000 2.568 59 S HA 0.115 4.585 4.470 -0.001 0.000 0.282 59 S C 1.708 176.460 174.600 0.252 0.000 1.338 59 S CA 0.519 58.833 58.200 0.190 0.000 1.045 59 S CB 0.368 63.760 63.200 0.320 0.000 0.873 59 S HN 0.976 nan 8.310 nan 0.000 0.516 60 T N 2.727 117.455 114.554 0.289 0.000 2.915 60 T HA 0.138 4.487 4.350 -0.001 0.000 0.269 60 T C 0.939 175.617 174.700 -0.037 0.000 1.071 60 T CA 0.556 62.781 62.100 0.208 0.000 1.132 60 T CB -0.684 68.366 68.868 0.303 0.000 0.878 60 T HN 0.959 nan 8.240 nan 0.000 0.479 61 A N 1.115 123.862 122.820 -0.121 0.000 2.555 61 A HA 0.613 4.932 4.320 -0.001 0.000 0.233 61 A C 1.984 179.257 177.584 -0.518 0.000 1.060 61 A CA 0.215 51.766 52.037 -0.811 0.000 0.759 61 A CB -0.362 18.416 19.000 -0.369 0.000 0.995 61 A HN 0.618 nan 8.150 nan 0.000 0.506 62 A N 2.240 124.677 122.820 -0.639 0.000 1.940 62 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 62 A C 2.163 179.607 177.584 -0.234 0.000 1.176 62 A CA 1.901 53.722 52.037 -0.360 0.000 0.631 62 A CB -0.539 18.274 19.000 -0.312 0.000 0.814 62 A HN 1.008 nan 8.150 nan 0.000 0.446 63 R N -0.952 119.391 120.500 -0.262 0.000 2.081 63 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 63 R C 2.095 178.300 176.300 -0.159 0.000 1.131 63 R CA 1.775 57.733 56.100 -0.236 0.000 0.960 63 R CB -1.277 28.812 30.300 -0.351 0.000 0.856 63 R HN 0.389 nan 8.270 nan 0.000 0.436 64 C N 0.860 120.066 119.300 -0.158 0.000 2.440 64 C HA 0.073 4.532 4.460 -0.001 0.000 0.278 64 C C 2.793 177.770 174.990 -0.023 0.000 1.295 64 C CA 0.644 59.599 59.018 -0.105 0.000 1.738 64 C CB -0.867 26.804 27.740 -0.115 0.000 1.987 64 C HN 0.520 nan 8.230 nan 0.000 0.492 65 R N 0.181 120.673 120.500 -0.014 0.000 2.075 65 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 65 R C 2.246 178.580 176.300 0.057 0.000 1.126 65 R CA 1.408 57.535 56.100 0.044 0.000 0.963 65 R CB -0.303 29.938 30.300 -0.098 0.000 0.858 65 R HN 0.669 nan 8.270 nan 0.000 0.435 66 Q N -0.722 119.092 119.800 0.024 0.000 2.187 66 Q HA -0.041 4.299 4.340 -0.001 0.000 0.199 66 Q C 1.827 177.894 176.000 0.113 0.000 0.957 66 Q CA 1.538 57.395 55.803 0.090 0.000 0.857 66 Q CB 0.215 29.011 28.738 0.095 0.000 0.929 66 Q HN 0.296 nan 8.270 nan 0.000 0.453 67 T N 0.211 114.801 114.554 0.059 0.000 2.812 67 T HA -0.103 4.246 4.350 -0.001 0.000 0.264 67 T C 1.947 176.728 174.700 0.136 0.000 1.042 67 T CA 1.592 63.751 62.100 0.098 0.000 1.140 67 T CB -0.417 68.468 68.868 0.029 0.000 0.870 67 T HN 0.288 nan 8.240 nan 0.000 0.445 68 T N 2.833 117.415 114.554 0.047 0.000 2.684 68 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 68 T C 2.167 176.973 174.700 0.177 0.000 1.036 68 T CA 1.415 63.543 62.100 0.046 0.000 1.148 68 T CB -0.428 68.456 68.868 0.027 0.000 0.863 68 T HN 0.507 nan 8.240 nan 0.000 0.436 69 Q N 0.991 120.898 119.800 0.178 0.000 2.084 69 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 69 Q C 2.767 178.887 176.000 0.200 0.000 0.978 69 Q CA 1.303 57.212 55.803 0.178 0.000 0.844 69 Q CB -0.478 28.342 28.738 0.137 0.000 0.898 69 Q HN 0.561 nan 8.270 nan 0.000 0.426 70 A N 0.431 123.387 122.820 0.228 0.000 1.958 70 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 70 A C 1.468 179.188 177.584 0.226 0.000 1.178 70 A CA 1.589 53.756 52.037 0.217 0.000 0.642 70 A CB -0.965 18.179 19.000 0.240 0.000 0.816 70 A HN 0.550 nan 8.150 nan 0.000 0.453 71 W N -0.431 120.916 121.300 0.077 0.000 2.584 71 W HA 0.052 4.712 4.660 -0.001 0.000 0.264 71 W C 2.446 179.051 176.519 0.144 0.000 1.264 71 W CA 1.064 58.475 57.345 0.110 0.000 1.306 71 W CB -0.165 29.306 29.460 0.019 0.000 1.110 71 W HN 0.436 nan 8.180 nan 0.000 0.606 72 Q N -0.298 119.676 119.800 0.290 0.000 2.369 72 Q HA -0.075 4.264 4.340 -0.001 0.000 0.206 72 Q C 1.921 178.019 176.000 0.163 0.000 0.963 72 Q CA 0.907 56.830 55.803 0.199 0.000 0.894 72 Q CB 0.032 28.857 28.738 0.145 0.000 0.965 72 Q HN 0.366 nan 8.270 nan 0.000 0.475 73 R N -0.439 120.141 120.500 0.133 0.000 2.128 73 R HA 0.125 4.464 4.340 -0.001 0.000 0.211 73 R C 2.140 178.451 176.300 0.019 0.000 1.067 73 R CA 0.762 56.901 56.100 0.065 0.000 1.010 73 R CB -0.113 30.209 30.300 0.037 0.000 0.922 73 R HN 0.052 nan 8.270 nan 0.000 0.457 74 A N 0.908 123.728 122.820 0.001 0.000 2.070 74 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 74 A C 0.399 177.781 177.584 -0.336 0.000 1.159 74 A CA 1.139 53.057 52.037 -0.199 0.000 0.656 74 A CB -0.183 18.617 19.000 -0.333 0.000 0.800 74 A HN 0.096 nan 8.150 nan 0.000 0.453 80 D N 4.247 124.612 120.400 -0.058 0.000 2.358 80 D HA 0.531 5.170 4.640 -0.001 0.000 0.258 80 D C -0.417 175.812 176.300 -0.118 0.000 1.223 80 D CA 0.561 54.519 54.000 -0.069 0.000 0.886 80 D CB 0.843 41.608 40.800 -0.060 0.000 1.120 80 D HN 0.371 nan 8.370 nan 0.000 0.482 81 I N 2.191 122.680 120.570 -0.135 0.000 2.569 81 I HA 0.367 4.537 4.170 -0.001 0.000 0.296 81 I C -0.358 175.589 176.117 -0.283 0.000 1.028 81 I CA -0.918 60.226 61.300 -0.260 0.000 1.082 81 I CB 2.238 40.088 38.000 -0.250 0.000 1.264 81 I HN 0.019 nan 8.210 nan 0.000 0.429 82 V N 6.167 125.828 119.914 -0.421 0.000 2.777 82 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 82 V C -1.303 174.544 176.094 -0.412 0.000 1.112 82 V CA -0.799 61.326 62.300 -0.293 0.000 0.917 82 V CB 1.864 33.603 31.823 -0.141 0.000 1.018 82 V HN 0.449 nan 8.190 nan 0.000 0.426 83 Y N 4.498 124.783 120.300 -0.025 0.000 2.387 83 Y HA 0.765 5.314 4.550 -0.001 0.000 0.330 83 Y C 0.235 176.137 175.900 0.003 0.000 1.133 83 Y CA -1.036 57.055 58.100 -0.014 0.000 1.152 83 Y CB 1.543 40.004 38.460 0.001 0.000 1.215 83 Y HN 0.394 nan 8.280 nan 0.000 0.466 84 I N 2.465 123.141 120.570 0.178 0.000 2.560 84 I HA 0.113 4.282 4.170 -0.001 0.000 0.283 84 I C -0.184 176.024 176.117 0.152 0.000 1.115 84 I CA -0.438 60.929 61.300 0.112 0.000 1.066 84 I CB 1.773 39.797 38.000 0.040 0.000 1.221 84 I HN 0.713 nan 8.210 nan 0.000 0.450 85 D N 3.271 123.754 120.400 0.140 0.000 2.104 85 D HA -0.108 4.531 4.640 -0.001 0.000 0.194 85 D C 1.061 177.472 176.300 0.185 0.000 0.994 85 D CA 1.424 55.516 54.000 0.155 0.000 0.830 85 D CB 0.395 41.233 40.800 0.063 0.000 0.959 85 D HN 0.486 nan 8.370 nan 0.000 0.452 89 N N 3.375 121.640 118.700 -0.726 0.000 2.650 89 N HA -0.199 4.540 4.740 -0.001 0.000 0.272 89 N C -0.579 174.824 175.510 -0.179 0.000 1.058 89 N CA 0.565 53.322 53.050 -0.489 0.000 0.765 89 N CB -0.279 37.866 38.487 -0.570 0.000 0.902 89 N HN 0.862 nan 8.380 nan 0.000 0.551 90 A N 1.871 124.624 122.820 -0.111 0.000 2.407 90 A HA 0.192 4.512 4.320 -0.001 0.000 0.248 90 A C 1.215 178.759 177.584 -0.066 0.000 1.082 90 A CA 0.007 52.021 52.037 -0.039 0.000 0.785 90 A CB 0.597 19.579 19.000 -0.031 0.000 1.020 90 A HN 0.675 nan 8.150 nan 0.000 0.489 91 R N 0.747 121.227 120.500 -0.033 0.000 2.075 91 R HA -0.005 4.335 4.340 -0.001 0.000 0.226 91 R C 0.792 177.063 176.300 -0.048 0.000 1.114 91 R CA 1.276 57.354 56.100 -0.037 0.000 0.972 91 R CB -0.154 30.136 30.300 -0.017 0.000 0.869 91 R HN 0.795 nan 8.270 nan 0.000 0.437 92 S N 0.912 116.584 115.700 -0.047 0.000 2.593 92 S HA -0.026 4.444 4.470 -0.001 0.000 0.269 92 S C 1.024 175.558 174.600 -0.109 0.000 1.334 92 S CA -0.380 57.784 58.200 -0.059 0.000 1.015 92 S CB 1.343 64.521 63.200 -0.036 0.000 0.912 92 S HN 0.404 nan 8.310 nan 0.000 0.541 93 E N 0.528 120.668 120.200 -0.099 0.000 2.158 93 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 93 E C 0.789 177.277 176.600 -0.188 0.000 0.982 93 E CA 1.058 57.384 56.400 -0.123 0.000 0.823 93 E CB -0.093 29.560 29.700 -0.079 0.000 0.766 93 E HN 0.714 nan 8.360 nan 0.000 0.468 94 T N -3.554 110.894 114.554 -0.177 0.000 2.888 94 T HA 0.320 4.669 4.350 -0.001 0.000 0.288 94 T C -0.239 174.349 174.700 -0.187 0.000 1.063 94 T CA -0.861 61.114 62.100 -0.209 0.000 1.010 94 T CB 0.854 69.670 68.868 -0.086 0.000 1.214 94 T HN 0.048 nan 8.240 nan 0.000 0.533 95 Y N -0.176 120.089 120.300 -0.058 0.000 2.458 95 Y HA 0.440 4.989 4.550 -0.001 0.000 0.256 95 Y C 1.956 177.817 175.900 -0.064 0.000 1.159 95 Y CA -0.802 57.261 58.100 -0.062 0.000 1.261 95 Y CB -0.576 37.833 38.460 -0.085 0.000 1.119 95 Y HN 0.504 nan 8.280 nan 0.000 0.524 96 L N -0.924 120.341 121.223 0.070 0.000 2.197 96 L HA -0.300 4.040 4.340 -0.001 0.000 0.215 96 L C 2.035 178.928 176.870 0.038 0.000 1.095 96 L CA 1.557 56.413 54.840 0.026 0.000 0.764 96 L CB -0.344 41.727 42.059 0.020 0.000 0.897 96 L HN 0.153 nan 8.230 nan 0.000 0.436 97 S N -0.600 115.129 115.700 0.049 0.000 2.436 97 S HA -0.003 4.466 4.470 -0.001 0.000 0.228 97 S C 1.893 176.515 174.600 0.036 0.000 1.014 97 S CA 0.543 58.770 58.200 0.044 0.000 0.950 97 S CB -0.002 63.222 63.200 0.041 0.000 0.784 97 S HN 0.324 nan 8.310 nan 0.000 0.504 98 L N 0.953 122.197 121.223 0.035 0.000 2.046 98 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 98 L C 2.165 179.021 176.870 -0.023 0.000 1.077 98 L CA 1.342 56.181 54.840 -0.000 0.000 0.747 98 L CB -0.680 41.364 42.059 -0.025 0.000 0.896 98 L HN 0.325 nan 8.230 nan 0.000 0.432 99 I N 0.255 120.808 120.570 -0.030 0.000 2.113 99 I HA -0.253 3.917 4.170 -0.001 0.000 0.238 99 I C 2.686 178.816 176.117 0.021 0.000 1.070 99 I CA 1.374 62.647 61.300 -0.044 0.000 1.332 99 I CB -0.431 37.507 38.000 -0.103 0.000 1.044 99 I HN 0.156 nan 8.210 nan 0.000 0.402 100 A N 0.437 123.290 122.820 0.056 0.000 2.172 100 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 100 A C 2.381 180.009 177.584 0.073 0.000 1.154 100 A CA 1.352 53.447 52.037 0.097 0.000 0.701 100 A CB -0.646 18.421 19.000 0.112 0.000 0.789 100 A HN 0.454 nan 8.150 nan 0.000 0.465 101 A N -0.841 122.007 122.820 0.047 0.000 2.014 101 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 101 A C 1.204 178.812 177.584 0.040 0.000 1.163 101 A CA 0.682 52.742 52.037 0.038 0.000 0.652 101 A CB -0.121 18.893 19.000 0.023 0.000 0.808 101 A HN 0.419 nan 8.150 nan 0.000 0.449 102 Q N 1.056 120.879 119.800 0.038 0.000 3.247 102 Q HA 0.095 4.435 4.340 -0.001 0.000 0.326 102 Q C 0.911 176.957 176.000 0.078 0.000 1.402 102 Q CA 0.740 56.563 55.803 0.032 0.000 0.994 102 Q CB -0.974 27.760 28.738 -0.006 0.000 1.647 102 Q HN 0.667 nan 8.270 nan 0.000 0.523 103 T N -3.142 111.471 114.554 0.099 0.000 3.113 103 T HA 0.005 4.354 4.350 -0.001 0.000 0.263 103 T C 0.821 175.659 174.700 0.229 0.000 1.143 103 T CA 0.642 62.831 62.100 0.148 0.000 1.090 103 T CB 0.174 69.100 68.868 0.098 0.000 0.922 103 T HN 0.380 nan 8.240 nan 0.000 0.521 104 E N 0.472 120.796 120.200 0.206 0.000 2.758 104 E HA 0.270 4.619 4.350 -0.001 0.000 0.215 104 E C -0.842 175.874 176.600 0.194 0.000 0.985 104 E CA -0.196 56.375 56.400 0.286 0.000 1.102 104 E CB 1.427 31.224 29.700 0.161 0.000 1.042 104 E HN 0.324 nan 8.360 nan 0.000 0.480 105 V N 1.711 121.650 119.914 0.041 0.000 2.435 105 V HA 0.085 4.204 4.120 -0.001 0.000 0.290 105 V C 1.167 176.962 176.094 -0.498 0.000 1.030 105 V CA -0.298 61.908 62.300 -0.158 0.000 0.881 105 V CB 1.760 33.523 31.823 -0.101 0.000 0.983 105 V HN 0.133 nan 8.190 nan 0.000 0.445 106 Q N 3.465 122.863 119.800 -0.670 0.000 2.016 106 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 106 Q C 1.000 176.761 176.000 -0.399 0.000 0.978 106 Q CA 1.574 56.857 55.803 -0.867 0.000 0.833 106 Q CB 0.240 28.617 28.738 -0.602 0.000 0.895 106 Q HN 0.915 nan 8.270 nan 0.000 0.427 107 S N -0.842 114.727 115.700 -0.218 0.000 2.536 107 S HA 0.695 5.165 4.470 -0.001 0.000 0.298 107 S C -0.841 173.709 174.600 -0.084 0.000 1.083 107 S CA -0.735 57.387 58.200 -0.130 0.000 0.995 107 S CB 2.114 65.295 63.200 -0.031 0.000 1.058 107 S HN 0.214 nan 8.310 nan 0.000 0.488 111 V N 1.970 121.644 119.914 -0.400 0.000 2.275 111 V HA 0.793 4.913 4.120 -0.001 0.000 0.272 111 V C 0.548 176.438 176.094 -0.340 0.000 1.028 111 V CA 0.140 62.225 62.300 -0.357 0.000 0.810 111 V CB 0.772 32.393 31.823 -0.336 0.000 1.043 111 V HN 0.944 nan 8.190 nan 0.000 0.453 112 G N 3.029 111.637 108.800 -0.320 0.000 3.247 112 G HA2 0.591 4.550 3.960 -0.001 0.000 0.226 112 G HA3 0.591 4.550 3.960 -0.001 0.000 0.226 112 G C -1.013 173.753 174.900 -0.224 0.000 1.220 112 G CA -0.540 44.419 45.100 -0.234 0.000 0.875 112 G HN 0.543 nan 8.290 nan 0.000 0.606 113 H N 0.292 119.493 119.070 0.218 0.000 2.621 113 H HA 0.390 4.946 4.556 -0.001 0.000 0.360 113 H C -0.402 174.928 175.328 0.004 0.000 1.163 113 H CA -0.771 55.368 56.048 0.152 0.000 1.194 113 H CB 1.763 31.589 29.762 0.107 0.000 1.649 113 H HN 0.234 nan 8.280 nan 0.000 0.532 114 N N 2.406 121.154 118.700 0.079 0.000 2.444 114 N HA 0.032 4.772 4.740 -0.001 0.000 0.255 114 N C -1.172 174.342 175.510 0.007 0.000 1.255 114 N CA -1.149 51.898 53.050 -0.006 0.000 0.933 114 N CB 0.695 39.181 38.487 -0.002 0.000 1.143 114 N HN 0.503 nan 8.380 nan 0.000 0.453 115 P HA -0.007 nan 4.420 nan 0.000 0.236 115 P C -0.004 177.217 177.300 -0.131 0.000 1.177 115 P CA 0.496 63.558 63.100 -0.063 0.000 0.773 115 P CB 0.069 31.738 31.700 -0.051 0.000 0.878 119 A N 0.917 123.714 122.820 -0.039 0.000 1.933 119 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 119 A C 2.130 179.693 177.584 -0.035 0.000 1.175 119 A CA 2.243 54.256 52.037 -0.039 0.000 0.628 119 A CB -0.957 17.997 19.000 -0.076 0.000 0.814 119 A HN 0.386 nan 8.150 nan 0.000 0.444 120 T N 0.307 114.825 114.554 -0.060 0.000 2.607 120 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 120 T C 1.830 176.531 174.700 0.002 0.000 1.049 120 T CA 1.648 63.728 62.100 -0.033 0.000 1.162 120 T CB -0.522 68.341 68.868 -0.008 0.000 0.863 120 T HN 0.304 nan 8.240 nan 0.000 0.424 121 L N 1.396 122.656 121.223 0.062 0.000 2.012 121 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 121 L C 2.526 179.444 176.870 0.080 0.000 1.073 121 L CA 1.860 56.767 54.840 0.111 0.000 0.748 121 L CB -0.814 41.412 42.059 0.278 0.000 0.891 121 L HN 0.259 nan 8.230 nan 0.000 0.431 122 E N -0.038 120.204 120.200 0.070 0.000 2.097 122 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 122 E C 1.101 177.717 176.600 0.027 0.000 1.000 122 E CA 0.879 57.301 56.400 0.037 0.000 0.804 122 E CB -0.131 29.580 29.700 0.019 0.000 0.740 122 E HN 0.588 nan 8.360 nan 0.000 0.454 126 G N 3.566 112.386 108.800 0.033 0.000 2.719 126 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.686 126 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.686 126 G C 0.313 175.190 174.900 -0.039 0.000 1.201 126 G CA 0.134 45.233 45.100 -0.002 0.000 0.768 126 G HN 0.805 nan 8.290 nan 0.000 0.629 127 E N 0.246 120.388 120.200 -0.096 0.000 2.209 127 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 127 E C 1.267 177.710 176.600 -0.261 0.000 0.993 127 E CA 1.586 57.848 56.400 -0.231 0.000 0.819 127 E CB -0.007 29.505 29.700 -0.314 0.000 0.745 127 E HN 0.496 nan 8.360 nan 0.000 0.477 128 D N 1.216 121.537 120.400 -0.131 0.000 2.084 128 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 128 D C 2.016 178.309 176.300 -0.013 0.000 0.985 128 D CA 0.712 54.671 54.000 -0.068 0.000 0.826 128 D CB -0.243 40.537 40.800 -0.034 0.000 0.978 128 D HN 0.168 nan 8.370 nan 0.000 0.456 129 L N 1.244 122.461 121.223 -0.009 0.000 2.093 129 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 129 L C 2.357 179.231 176.870 0.007 0.000 1.085 129 L CA 0.891 55.736 54.840 0.007 0.000 0.755 129 L CB -0.640 41.429 42.059 0.016 0.000 0.904 129 L HN 0.057 nan 8.230 nan 0.000 0.435 130 L N -0.690 120.536 121.223 0.005 0.000 2.017 130 L HA -0.274 4.066 4.340 -0.001 0.000 0.208 130 L C 2.493 179.412 176.870 0.082 0.000 1.073 130 L CA 1.565 56.417 54.840 0.020 0.000 0.745 130 L CB -0.499 41.583 42.059 0.038 0.000 0.894 130 L HN 0.327 nan 8.230 nan 0.000 0.432 131 H N -0.945 118.097 119.070 -0.046 0.000 2.387 131 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 131 H C 2.200 177.492 175.328 -0.060 0.000 1.090 131 H CA 0.723 56.742 56.048 -0.048 0.000 1.332 131 H CB 0.110 29.856 29.762 -0.027 0.000 1.386 131 H HN 0.595 nan 8.280 nan 0.000 0.516 132 A N 0.864 123.730 122.820 0.076 0.000 1.929 132 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 132 A C 2.481 180.044 177.584 -0.035 0.000 1.176 132 A CA 1.259 53.304 52.037 0.014 0.000 0.628 132 A CB -0.507 18.502 19.000 0.015 0.000 0.816 132 A HN 0.439 nan 8.150 nan 0.000 0.444 133 A N -1.121 121.661 122.820 -0.064 0.000 1.975 133 A HA 0.422 4.742 4.320 -0.001 0.000 0.215 133 A C 0.869 178.300 177.584 -0.256 0.000 1.170 133 A CA 0.565 52.517 52.037 -0.142 0.000 0.656 133 A CB -0.114 18.797 19.000 -0.148 0.000 0.821 133 A HN 0.389 nan 8.150 nan 0.000 0.449 134 L N -0.198 120.885 121.223 -0.233 0.000 2.462 134 L HA 0.296 4.636 4.340 -0.001 0.000 0.255 134 L C -2.287 174.485 176.870 -0.163 0.000 1.076 134 L CA -1.477 53.198 54.840 -0.276 0.000 0.920 134 L CB 1.940 43.762 42.059 -0.395 0.000 1.214 134 L HN 0.045 nan 8.230 nan 0.000 0.472 135 P HA -0.062 nan 4.420 nan 0.000 0.229 135 P C 1.037 178.253 177.300 -0.141 0.000 1.160 135 P CA 0.702 63.715 63.100 -0.144 0.000 0.777 135 P CB 0.353 31.992 31.700 -0.101 0.000 0.814 136 S N -2.544 113.091 115.700 -0.108 0.000 2.663 136 S HA 0.582 5.051 4.470 -0.001 0.000 0.243 136 S C 0.903 175.478 174.600 -0.041 0.000 1.009 136 S CA 0.015 58.174 58.200 -0.069 0.000 0.988 136 S CB -0.354 62.822 63.200 -0.039 0.000 0.896 136 S HN 0.348 nan 8.310 nan 0.000 0.502 137 G N 1.581 110.349 108.800 -0.054 0.000 2.512 137 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.210 137 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.210 137 G C -0.964 173.958 174.900 0.037 0.000 1.295 137 G CA -0.502 44.610 45.100 0.019 0.000 0.934 137 G HN 0.528 nan 8.290 nan 0.000 0.554 138 F N 3.558 123.508 119.950 0.001 0.000 2.334 138 F HA 0.645 5.172 4.527 -0.001 0.000 0.367 138 F C -1.765 174.076 175.800 0.068 0.000 1.115 138 F CA -2.575 55.461 58.000 0.059 0.000 1.116 138 F CB 1.359 40.414 39.000 0.091 0.000 1.230 138 F HN 0.319 nan 8.300 nan 0.000 0.484 139 P HA 0.220 nan 4.420 nan 0.000 0.276 139 P C -0.777 176.664 177.300 0.235 0.000 1.244 139 P CA -0.474 62.761 63.100 0.226 0.000 0.801 139 P CB 0.467 32.254 31.700 0.145 0.000 1.006 140 T N -1.573 113.018 114.554 0.062 0.000 2.871 140 T HA 0.108 4.458 4.350 -0.001 0.000 0.296 140 T C 0.773 175.486 174.700 0.020 0.000 0.998 140 T CA 0.410 62.474 62.100 -0.060 0.000 1.162 140 T CB -0.430 68.361 68.868 -0.128 0.000 0.947 140 T HN 0.581 nan 8.240 nan 0.000 0.536 141 S N 1.543 117.251 115.700 0.013 0.000 3.084 141 S HA -0.140 4.329 4.470 -0.001 0.000 0.277 141 S C 0.886 175.554 174.600 0.113 0.000 1.295 141 S CA 0.862 59.109 58.200 0.079 0.000 1.170 141 S CB -1.739 61.515 63.200 0.090 0.000 1.412 141 S HN 1.602 nan 8.310 nan 0.000 0.669 142 G N 0.611 109.509 108.800 0.164 0.000 2.527 142 G HA2 0.481 4.441 3.960 -0.001 0.000 0.248 142 G HA3 0.481 4.441 3.960 -0.001 0.000 0.248 142 G C -0.736 174.133 174.900 -0.052 0.000 1.231 142 G CA 0.027 45.164 45.100 0.063 0.000 0.838 142 G HN 0.853 nan 8.290 nan 0.000 0.570 143 L N 1.521 122.352 121.223 -0.654 0.000 2.439 143 L HA 0.726 5.065 4.340 -0.001 0.000 0.270 143 L C 0.046 176.308 176.870 -1.013 0.000 0.972 143 L CA -0.452 54.079 54.840 -0.514 0.000 0.836 143 L CB 1.763 43.726 42.059 -0.161 0.000 1.255 143 L HN 0.734 nan 8.230 nan 0.000 0.404 144 A N 4.666 127.213 122.820 -0.456 0.000 2.305 144 A HA 0.801 5.120 4.320 -0.001 0.000 0.322 144 A C -1.085 176.444 177.584 -0.091 0.000 1.187 144 A CA -0.538 51.385 52.037 -0.190 0.000 0.825 144 A CB 1.309 20.413 19.000 0.175 0.000 1.164 144 A HN 0.497 nan 8.150 nan 0.000 0.498 145 V N 3.293 123.143 119.914 -0.105 0.000 2.384 145 V HA 0.512 4.631 4.120 -0.001 0.000 0.287 145 V C -0.521 175.504 176.094 -0.116 0.000 1.020 145 V CA -0.186 62.002 62.300 -0.187 0.000 0.850 145 V CB 0.696 32.295 31.823 -0.374 0.000 0.987 145 V HN 0.726 nan 8.190 nan 0.000 0.436 146 L N 4.229 125.359 121.223 -0.156 0.000 2.386 146 L HA 0.694 5.034 4.340 -0.001 0.000 0.271 146 L C -0.598 176.345 176.870 0.122 0.000 0.993 146 L CA -0.285 54.560 54.840 0.008 0.000 0.819 146 L CB 2.240 44.292 42.059 -0.010 0.000 1.294 146 L HN 0.481 nan 8.230 nan 0.000 0.414 147 D N 0.813 121.348 120.400 0.225 0.000 2.374 147 D HA 0.391 5.031 4.640 -0.001 0.000 0.239 147 D C -0.632 175.792 176.300 0.206 0.000 0.991 147 D CA -0.487 53.645 54.000 0.220 0.000 0.960 147 D CB 1.817 42.678 40.800 0.102 0.000 1.284 147 D HN 0.439 nan 8.370 nan 0.000 0.512 148 Q N 0.497 120.287 119.800 -0.017 0.000 2.396 148 Q HA 0.407 4.746 4.340 -0.001 0.000 0.221 148 Q C -0.773 175.142 176.000 -0.142 0.000 1.025 148 Q CA -0.131 55.500 55.803 -0.287 0.000 0.946 148 Q CB 0.750 29.252 28.738 -0.393 0.000 1.224 148 Q HN 0.371 nan 8.270 nan 0.000 0.539 157 N N 2.627 121.271 118.700 -0.093 0.000 2.412 157 N HA 0.048 4.788 4.740 -0.001 0.000 0.254 157 N C -0.749 174.655 175.510 -0.177 0.000 1.232 157 N CA 0.482 53.440 53.050 -0.153 0.000 0.880 157 N CB 0.488 38.860 38.487 -0.192 0.000 1.076 157 N HN 0.478 nan 8.380 nan 0.000 0.458 158 R N 1.752 122.121 120.500 -0.220 0.000 2.680 158 R HA 0.283 4.623 4.340 -0.001 0.000 0.269 158 R C -1.713 174.442 176.300 -0.242 0.000 1.026 158 R CA -0.992 54.994 56.100 -0.190 0.000 0.889 158 R CB 0.657 30.929 30.300 -0.046 0.000 1.241 158 R HN 0.340 nan 8.270 nan 0.000 0.463 159 W N 1.800 123.104 121.300 0.006 0.000 2.190 159 W HA 0.331 4.991 4.660 -0.000 0.000 0.330 159 W C 0.337 176.860 176.519 0.007 0.000 1.299 159 W CA -0.343 57.004 57.345 0.004 0.000 1.215 159 W CB 0.731 30.194 29.460 0.005 0.000 1.147 159 W HN 0.110 nan 8.180 nan 0.000 0.563 160 R N 3.345 124.003 120.500 0.264 0.000 2.534 160 R HA 0.393 4.732 4.340 -0.001 0.000 0.301 160 R C -0.995 175.399 176.300 0.157 0.000 0.961 160 R CA -1.501 54.694 56.100 0.159 0.000 0.871 160 R CB 1.529 31.884 30.300 0.091 0.000 1.170 160 R HN 0.488 nan 8.270 nan 0.000 0.446 161 L N 4.883 126.180 121.223 0.123 0.000 2.410 161 L HA 0.181 4.520 4.340 -0.001 0.000 0.273 161 L C 1.193 178.118 176.870 0.092 0.000 1.152 161 L CA 0.437 55.341 54.840 0.107 0.000 0.855 161 L CB 0.397 42.517 42.059 0.102 0.000 1.129 161 L HN 0.784 nan 8.230 nan 0.000 0.463 162 I N -0.282 120.338 120.570 0.083 0.000 4.624 162 I HA 0.490 4.660 4.170 -0.001 0.000 0.327 162 I C -0.534 175.645 176.117 0.102 0.000 1.295 162 I CA 0.100 61.452 61.300 0.086 0.000 1.267 162 I CB 0.686 38.736 38.000 0.083 0.000 1.249 162 I HN 0.599 nan 8.210 nan 0.000 0.440 163 D N 0.401 120.857 120.400 0.093 0.000 2.720 163 D HA 0.433 5.073 4.640 -0.001 0.000 0.239 163 D C -2.106 174.279 176.300 0.143 0.000 1.218 163 D CA -0.232 53.845 54.000 0.128 0.000 0.748 163 D CB 2.226 43.127 40.800 0.167 0.000 1.387 163 D HN 0.022 nan 8.370 nan 0.000 0.438 164 F N 2.527 122.484 119.950 0.012 0.000 2.579 164 F HA 0.507 5.033 4.527 -0.001 0.000 0.325 164 F C -1.216 174.590 175.800 0.010 0.000 1.162 164 F CA -0.616 57.369 58.000 -0.024 0.000 0.946 164 F CB 1.026 39.976 39.000 -0.083 0.000 1.211 164 F HN 0.243 nan 8.300 nan 0.000 0.447 165 L N 5.834 126.930 121.223 -0.213 0.000 2.289 165 L HA 0.884 5.223 4.340 -0.001 0.000 0.285 165 L C -0.259 176.582 176.870 -0.048 0.000 1.049 165 L CA -0.756 54.063 54.840 -0.034 0.000 0.804 165 L CB 1.274 43.351 42.059 0.029 0.000 1.195 165 L HN 0.729 nan 8.230 nan 0.000 0.428 166 A N 3.833 126.724 122.820 0.118 0.000 2.574 166 A HA 0.857 5.177 4.320 -0.001 0.000 0.297 166 A C -2.671 174.974 177.584 0.101 0.000 1.062 166 A CA -0.975 51.151 52.037 0.148 0.000 0.686 166 A CB 1.185 20.346 19.000 0.268 0.000 1.285 166 A HN 0.547 nan 8.150 nan 0.000 0.403 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.137 63.100 0.062 0.000 0.800 167 P CB 0.000 31.734 31.700 0.057 0.000 0.726