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 1f98_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIV DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 E N 2.756 122.900 120.200 -0.093 0.000 2.392 2 E HA 0.127 4.485 4.350 0.014 0.000 0.264 2 E C -0.718 175.884 176.600 0.003 0.000 1.024 2 E CA 0.138 56.459 56.400 -0.131 0.000 0.903 2 E CB 0.388 30.017 29.700 -0.118 0.000 0.963 2 E HN 0.500 nan 8.360 nan 0.000 0.432 3 H N 1.340 120.397 119.070 -0.021 0.000 2.745 3 H HA 0.261 4.825 4.556 0.013 0.000 0.235 3 H C -0.604 174.726 175.328 0.003 0.000 1.815 3 H CA -0.275 55.769 56.048 -0.006 0.000 1.321 3 H CB -0.602 29.156 29.762 -0.007 0.000 1.716 3 H HN -0.028 nan 8.280 nan 0.000 0.546 4 V N 1.084 121.079 119.914 0.136 0.000 2.525 4 V HA 0.558 4.686 4.120 0.014 0.000 0.299 4 V C 0.357 176.573 176.094 0.204 0.000 1.034 4 V CA -1.179 61.193 62.300 0.121 0.000 0.863 4 V CB 1.749 33.631 31.823 0.098 0.000 0.999 4 V HN 0.654 nan 8.190 nan 0.000 0.423 5 A N 4.161 127.038 122.820 0.095 0.000 2.327 5 A HA 0.707 5.035 4.320 0.014 0.000 0.283 5 A C -0.456 177.050 177.584 -0.130 0.000 1.127 5 A CA -0.377 51.701 52.037 0.068 0.000 0.810 5 A CB 0.290 19.296 19.000 0.009 0.000 1.066 5 A HN 0.850 nan 8.150 nan 0.000 0.492 6 F N 2.388 122.077 119.950 -0.434 0.000 2.623 6 F HA 0.330 4.868 4.527 0.018 0.000 0.383 6 F C 1.458 176.970 175.800 -0.479 0.000 1.077 6 F CA 1.767 59.253 58.000 -0.857 0.000 1.268 6 F CB 0.357 38.988 39.000 -0.616 0.000 1.053 6 F HN 1.226 nan 8.300 nan 0.000 0.571 7 G N 3.008 111.241 108.800 -0.946 0.000 2.159 7 G HA2 -0.277 3.691 3.960 0.014 0.000 0.256 7 G HA3 -0.277 3.691 3.960 0.014 0.000 0.256 7 G C 0.294 174.989 174.900 -0.341 0.000 0.977 7 G CA 0.155 44.882 45.100 -0.622 0.000 0.652 7 G HN 0.844 nan 8.290 nan 0.000 0.531 8 S N -0.019 115.500 115.700 -0.301 0.000 2.560 8 S HA 0.275 4.754 4.470 0.014 0.000 0.284 8 S C 1.440 175.964 174.600 -0.128 0.000 1.327 8 S CA 0.481 58.577 58.200 -0.174 0.000 1.055 8 S CB 1.529 64.638 63.200 -0.152 0.000 0.868 8 S HN 0.555 nan 8.310 nan 0.000 0.506 9 E N 1.704 121.856 120.200 -0.080 0.000 2.118 9 E HA -0.225 4.133 4.350 0.014 0.000 0.195 9 E C -0.135 176.448 176.600 -0.029 0.000 0.992 9 E CA 1.397 57.772 56.400 -0.043 0.000 0.804 9 E CB 0.066 29.748 29.700 -0.031 0.000 0.741 9 E HN 0.652 nan 8.360 nan 0.000 0.458 10 D N -0.243 120.131 120.400 -0.042 0.000 3.008 10 D HA 0.174 4.822 4.640 0.014 0.000 0.312 10 D C 0.743 177.013 176.300 -0.049 0.000 1.361 10 D CA -0.139 53.847 54.000 -0.024 0.000 0.858 10 D CB 0.267 41.061 40.800 -0.009 0.000 1.098 10 D HN 0.194 nan 8.370 nan 0.000 0.482 11 I N 0.977 121.489 120.570 -0.097 0.000 2.248 11 I HA -0.259 3.920 4.170 0.014 0.000 0.248 11 I C 2.309 178.327 176.117 -0.165 0.000 1.107 11 I CA 1.397 62.581 61.300 -0.193 0.000 1.373 11 I CB 0.278 38.041 38.000 -0.394 0.000 1.055 11 I HN 0.200 nan 8.210 nan 0.000 0.418 12 E N 0.503 120.669 120.200 -0.056 0.000 2.204 12 E HA -0.246 4.113 4.350 0.014 0.000 0.194 12 E C 1.460 178.108 176.600 0.080 0.000 0.989 12 E CA 1.359 57.787 56.400 0.047 0.000 0.824 12 E CB -0.725 29.103 29.700 0.213 0.000 0.756 12 E HN 0.518 nan 8.360 nan 0.000 0.477 13 N N 0.755 119.477 118.700 0.038 0.000 2.171 13 N HA -0.052 4.697 4.740 0.014 0.000 0.184 13 N C 1.736 177.257 175.510 0.018 0.000 1.021 13 N CA 2.160 55.232 53.050 0.037 0.000 0.854 13 N CB -0.657 37.843 38.487 0.023 0.000 0.994 13 N HN 0.198 nan 8.380 nan 0.000 0.426 14 T N 0.809 115.353 114.554 -0.018 0.000 2.746 14 T HA -0.060 4.298 4.350 0.014 0.000 0.267 14 T C 1.573 176.257 174.700 -0.028 0.000 1.039 14 T CA 0.786 62.868 62.100 -0.029 0.000 1.142 14 T CB -0.177 68.658 68.868 -0.054 0.000 0.866 14 T HN 0.032 nan 8.240 nan 0.000 0.444 15 L N 0.828 122.018 121.223 -0.055 0.000 2.478 15 L HA 0.315 4.664 4.340 0.014 0.000 0.223 15 L C 2.551 179.487 176.870 0.109 0.000 1.140 15 L CA 0.456 55.268 54.840 -0.046 0.000 0.842 15 L CB -0.932 40.949 42.059 -0.296 0.000 0.953 15 L HN 0.199 nan 8.230 nan 0.000 0.452 16 A N 0.255 123.151 122.820 0.127 0.000 2.070 16 A HA -0.194 4.134 4.320 0.014 0.000 0.220 16 A C 2.174 179.813 177.584 0.091 0.000 1.159 16 A CA 1.554 53.676 52.037 0.141 0.000 0.656 16 A CB -0.477 18.592 19.000 0.114 0.000 0.800 16 A HN 0.550 nan 8.150 nan 0.000 0.453 17 K N -1.046 119.387 120.400 0.056 0.000 2.426 17 K HA 0.184 4.513 4.320 0.014 0.000 0.193 17 K C 0.202 176.822 176.600 0.034 0.000 1.028 17 K CA 0.027 56.335 56.287 0.036 0.000 1.047 17 K CB -0.071 32.439 32.500 0.016 0.000 0.821 17 K HN 0.453 nan 8.250 nan 0.000 0.513 18 M N 3.651 123.279 119.600 0.046 0.000 2.146 18 M HA 0.090 4.579 4.480 0.014 0.000 0.357 18 M C -0.657 175.678 176.300 0.058 0.000 1.261 18 M CA -0.542 54.781 55.300 0.039 0.000 1.106 18 M CB 1.056 33.674 32.600 0.030 0.000 1.612 18 M HN 0.114 nan 8.290 nan 0.000 0.470 19 D N 0.797 121.219 120.400 0.037 0.000 2.414 19 D HA 0.031 4.680 4.640 0.014 0.000 0.251 19 D C 0.546 176.872 176.300 0.043 0.000 1.252 19 D CA -0.467 53.556 54.000 0.038 0.000 0.999 19 D CB 0.450 41.264 40.800 0.023 0.000 1.093 19 D HN 0.589 nan 8.370 nan 0.000 0.515 20 D N -0.824 119.601 120.400 0.042 0.000 2.123 20 D HA -0.121 4.527 4.640 0.014 0.000 0.196 20 D C 2.180 178.499 176.300 0.031 0.000 0.992 20 D CA 2.023 56.051 54.000 0.046 0.000 0.833 20 D CB -0.642 40.183 40.800 0.041 0.000 0.954 20 D HN 0.516 nan 8.370 nan 0.000 0.455 21 G N -0.537 108.274 108.800 0.017 0.000 2.432 21 G HA2 -0.269 3.700 3.960 0.014 0.000 0.219 21 G HA3 -0.269 3.700 3.960 0.014 0.000 0.219 21 G C 1.683 176.577 174.900 -0.010 0.000 1.135 21 G CA 0.752 45.854 45.100 0.004 0.000 0.767 21 G HN 0.354 nan 8.290 nan 0.000 0.550 22 Q N -0.811 118.984 119.800 -0.008 0.000 2.046 22 Q HA 0.041 4.389 4.340 0.014 0.000 0.200 22 Q C 2.484 178.460 176.000 -0.040 0.000 0.975 22 Q CA 0.806 56.592 55.803 -0.028 0.000 0.836 22 Q CB -0.235 28.490 28.738 -0.021 0.000 0.896 22 Q HN 0.375 nan 8.270 nan 0.000 0.428 23 L N 1.096 122.314 121.223 -0.009 0.000 2.127 23 L HA -0.201 4.147 4.340 0.014 0.000 0.211 23 L C 1.293 178.130 176.870 -0.054 0.000 1.089 23 L CA 1.666 56.495 54.840 -0.019 0.000 0.757 23 L CB -0.234 41.867 42.059 0.070 0.000 0.899 23 L HN 0.164 nan 8.230 nan 0.000 0.434 24 D N -0.986 119.398 120.400 -0.027 0.000 2.350 24 D HA -0.067 4.581 4.640 0.014 0.000 0.216 24 D C 1.968 178.231 176.300 -0.062 0.000 0.968 24 D CA 1.124 55.106 54.000 -0.031 0.000 0.894 24 D CB -0.135 40.663 40.800 -0.003 0.000 0.909 24 D HN 0.451 nan 8.370 nan 0.000 0.520 25 G N -0.195 108.556 108.800 -0.080 0.000 2.985 25 G HA2 0.100 4.068 3.960 0.014 0.000 0.209 25 G HA3 0.100 4.068 3.960 0.014 0.000 0.209 25 G C 0.718 175.533 174.900 -0.141 0.000 1.165 25 G CA -0.247 44.800 45.100 -0.089 0.000 0.776 25 G HN 0.173 nan 8.290 nan 0.000 0.541 26 L N 0.467 121.550 121.223 -0.234 0.000 2.452 26 L HA 0.304 4.653 4.340 0.014 0.000 0.267 26 L C 1.873 178.520 176.870 -0.372 0.000 1.188 26 L CA -0.436 54.145 54.840 -0.432 0.000 0.821 26 L CB 1.166 42.751 42.059 -0.790 0.000 1.102 26 L HN 0.101 nan 8.230 nan 0.000 0.470 27 A N 2.847 125.476 122.820 -0.320 0.000 2.209 27 A HA 0.083 4.411 4.320 0.014 0.000 0.212 27 A C 0.285 177.883 177.584 0.024 0.000 1.158 27 A CA 0.635 52.632 52.037 -0.067 0.000 0.742 27 A CB -0.562 18.501 19.000 0.105 0.000 0.790 27 A HN 0.582 nan 8.150 nan 0.000 0.472 28 F N -3.881 116.103 119.950 0.057 0.000 2.629 28 F HA 0.736 5.270 4.527 0.012 0.000 0.316 28 F C 0.344 176.216 175.800 0.119 0.000 1.081 28 F CA -1.518 56.544 58.000 0.103 0.000 0.954 28 F CB 0.479 39.611 39.000 0.221 0.000 1.337 28 F HN -0.019 nan 8.300 nan 0.000 0.474 29 G N 0.192 109.193 108.800 0.336 0.000 2.442 29 G HA2 0.516 4.484 3.960 0.014 0.000 0.249 29 G HA3 0.516 4.484 3.960 0.014 0.000 0.249 29 G C -1.213 173.928 174.900 0.403 0.000 1.263 29 G CA -0.107 45.129 45.100 0.228 0.000 0.846 29 G HN 1.181 nan 8.290 nan 0.000 0.555 30 A N 2.031 124.985 122.820 0.224 0.000 2.402 30 A HA 0.698 5.026 4.320 0.014 0.000 0.291 30 A C -0.597 177.090 177.584 0.171 0.000 1.051 30 A CA -0.539 51.716 52.037 0.363 0.000 0.716 30 A CB 1.027 20.276 19.000 0.415 0.000 1.223 30 A HN 0.653 nan 8.150 nan 0.000 0.425 31 I N 1.479 122.129 120.570 0.132 0.000 2.465 31 I HA 0.429 4.608 4.170 0.014 0.000 0.291 31 I C -0.125 175.975 176.117 -0.028 0.000 1.014 31 I CA -0.404 60.893 61.300 -0.007 0.000 1.093 31 I CB 2.215 40.103 38.000 -0.186 0.000 1.267 31 I HN 0.753 nan 8.210 nan 0.000 0.431 32 Q N 6.384 126.068 119.800 -0.194 0.000 2.322 32 Q HA 0.675 5.024 4.340 0.014 0.000 0.265 32 Q C -1.732 174.106 176.000 -0.271 0.000 0.985 32 Q CA -0.658 54.829 55.803 -0.527 0.000 0.849 32 Q CB 1.968 30.122 28.738 -0.972 0.000 1.274 32 Q HN 0.605 nan 8.270 nan 0.000 0.449 33 L N 2.613 123.738 121.223 -0.162 0.000 2.333 33 L HA 0.457 4.806 4.340 0.014 0.000 0.269 33 L C -0.031 176.940 176.870 0.170 0.000 1.010 33 L CA -1.159 53.685 54.840 0.007 0.000 0.818 33 L CB 1.541 43.616 42.059 0.027 0.000 1.306 33 L HN 0.774 nan 8.230 nan 0.000 0.430 34 D N 0.799 121.305 120.400 0.178 0.000 2.414 34 D HA 0.073 4.721 4.640 0.014 0.000 0.259 34 D C 1.187 177.770 176.300 0.473 0.000 1.269 34 D CA -0.151 54.006 54.000 0.261 0.000 1.028 34 D CB 0.756 41.638 40.800 0.138 0.000 1.093 34 D HN 0.569 nan 8.370 nan 0.000 0.545 35 G N -1.215 107.826 108.800 0.402 0.000 2.509 35 G HA2 -0.175 3.793 3.960 0.014 0.000 0.218 35 G HA3 -0.175 3.793 3.960 0.014 0.000 0.218 35 G C 0.838 175.915 174.900 0.295 0.000 1.124 35 G CA 0.328 45.589 45.100 0.270 0.000 0.776 35 G HN 0.450 nan 8.290 nan 0.000 0.547 36 D N -0.466 120.109 120.400 0.292 0.000 2.350 36 D HA 0.229 4.877 4.640 0.014 0.000 0.213 36 D C 1.906 178.425 176.300 0.365 0.000 1.031 36 D CA 0.874 55.050 54.000 0.292 0.000 0.861 36 D CB 0.209 41.119 40.800 0.183 0.000 0.926 36 D HN 0.335 nan 8.370 nan 0.000 0.520 37 G N 0.587 109.612 108.800 0.375 0.000 2.148 37 G HA2 -0.235 3.734 3.960 0.014 0.000 0.203 37 G HA3 -0.235 3.734 3.960 0.014 0.000 0.203 37 G C 0.069 174.991 174.900 0.038 0.000 0.993 37 G CA -0.555 44.666 45.100 0.202 0.000 0.661 37 G HN 0.167 nan 8.290 nan 0.000 0.518 38 N N 0.379 119.124 118.700 0.076 0.000 2.513 38 N HA 0.336 5.084 4.740 0.014 0.000 0.268 38 N C 0.578 176.082 175.510 -0.009 0.000 1.180 38 N CA 0.135 53.198 53.050 0.022 0.000 0.948 38 N CB 0.900 39.407 38.487 0.034 0.000 1.083 38 N HN 0.325 nan 8.380 nan 0.000 0.455 39 I N 2.950 123.503 120.570 -0.029 0.000 2.379 39 I HA 0.021 4.199 4.170 0.014 0.000 0.290 39 I C 1.470 177.572 176.117 -0.024 0.000 1.063 39 I CA -0.139 61.142 61.300 -0.031 0.000 1.351 39 I CB 0.673 38.668 38.000 -0.010 0.000 1.410 39 I HN 0.371 nan 8.210 nan 0.000 0.505 40 L N 5.064 126.262 121.223 -0.042 0.000 2.221 40 L HA 0.152 4.500 4.340 0.014 0.000 0.202 40 L C 0.595 177.449 176.870 -0.026 0.000 1.074 40 L CA 0.574 55.384 54.840 -0.050 0.000 0.795 40 L CB -0.098 41.901 42.059 -0.101 0.000 0.960 40 L HN 0.598 nan 8.230 nan 0.000 0.458 41 Q N -0.945 118.844 119.800 -0.019 0.000 2.421 41 Q HA 0.416 4.764 4.340 0.014 0.000 0.280 41 Q C -1.809 174.297 176.000 0.176 0.000 1.085 41 Q CA -0.513 55.329 55.803 0.065 0.000 0.807 41 Q CB 3.123 31.893 28.738 0.054 0.000 1.405 41 Q HN 0.008 nan 8.270 nan 0.000 0.419 42 Y N 2.297 122.629 120.300 0.054 0.000 2.264 42 Y HA 0.148 4.705 4.550 0.012 0.000 0.321 42 Y C -0.991 174.955 175.900 0.076 0.000 1.199 42 Y CA -0.825 57.312 58.100 0.062 0.000 1.175 42 Y CB 0.879 39.357 38.460 0.030 0.000 1.213 42 Y HN 0.761 nan 8.280 nan 0.000 0.414 43 N N 3.064 121.746 118.700 -0.030 0.000 2.434 43 N HA 0.418 5.166 4.740 0.014 0.000 0.266 43 N C 0.793 176.313 175.510 0.018 0.000 1.223 43 N CA 0.178 53.241 53.050 0.021 0.000 0.972 43 N CB 1.384 39.870 38.487 -0.002 0.000 1.207 43 N HN 0.621 nan 8.380 nan 0.000 0.525 44 A N 0.410 123.251 122.820 0.035 0.000 1.933 44 A HA 0.042 4.370 4.320 0.014 0.000 0.218 44 A C 2.167 179.767 177.584 0.027 0.000 1.175 44 A CA 2.050 54.116 52.037 0.048 0.000 0.628 44 A CB -1.356 17.663 19.000 0.031 0.000 0.814 44 A HN 0.891 nan 8.150 nan 0.000 0.444 45 A N -0.182 122.632 122.820 -0.010 0.000 1.902 45 A HA -0.160 4.168 4.320 0.014 0.000 0.217 45 A C 1.970 179.566 177.584 0.020 0.000 1.181 45 A CA 2.167 54.203 52.037 -0.001 0.000 0.623 45 A CB -0.461 18.520 19.000 -0.031 0.000 0.818 45 A HN 0.555 nan 8.150 nan 0.000 0.443 46 E N 0.038 120.215 120.200 -0.038 0.000 2.051 46 E HA -0.055 4.303 4.350 0.014 0.000 0.192 46 E C 2.015 178.635 176.600 0.034 0.000 0.991 46 E CA 1.677 58.033 56.400 -0.074 0.000 0.799 46 E CB -0.880 28.571 29.700 -0.415 0.000 0.748 46 E HN 0.379 nan 8.360 nan 0.000 0.449 47 G N 0.209 109.073 108.800 0.107 0.000 2.442 47 G HA2 -0.270 3.699 3.960 0.014 0.000 0.219 47 G HA3 -0.270 3.699 3.960 0.014 0.000 0.219 47 G C 1.217 176.207 174.900 0.149 0.000 1.141 47 G CA 1.061 46.322 45.100 0.270 0.000 0.763 47 G HN 0.260 nan 8.290 nan 0.000 0.554 48 D N 0.503 120.963 120.400 0.100 0.000 2.144 48 D HA -0.039 4.609 4.640 0.014 0.000 0.200 48 D C 2.537 178.888 176.300 0.085 0.000 0.978 48 D CA 0.342 54.388 54.000 0.077 0.000 0.833 48 D CB -0.138 40.695 40.800 0.055 0.000 0.961 48 D HN 0.381 nan 8.370 nan 0.000 0.470 49 I N 0.548 121.180 120.570 0.104 0.000 2.179 49 I HA -0.198 3.980 4.170 0.014 0.000 0.242 49 I C 2.159 178.362 176.117 0.144 0.000 1.088 49 I CA 0.997 62.372 61.300 0.125 0.000 1.357 49 I CB -0.051 38.045 38.000 0.161 0.000 1.051 49 I HN -0.024 nan 8.210 nan 0.000 0.409 50 V N -2.057 117.952 119.914 0.158 0.000 3.621 50 V HA 0.487 4.615 4.120 0.014 0.000 0.285 50 V C 1.158 177.304 176.094 0.088 0.000 1.346 50 V CA 0.165 62.552 62.300 0.144 0.000 1.104 50 V CB -0.408 31.507 31.823 0.153 0.000 0.913 50 V HN 0.516 nan 8.190 nan 0.000 0.432 51 G N 1.192 110.042 108.800 0.083 0.000 2.298 51 G HA2 -0.244 3.724 3.960 0.014 0.000 0.287 51 G HA3 -0.244 3.724 3.960 0.014 0.000 0.287 51 G C -0.126 174.793 174.900 0.033 0.000 1.075 51 G CA 0.467 45.594 45.100 0.046 0.000 0.960 51 G HN 0.696 nan 8.290 nan 0.000 0.502 52 R N -0.390 120.156 120.500 0.077 0.000 2.803 52 R HA 0.635 4.983 4.340 0.014 0.000 0.276 52 R C -0.835 175.496 176.300 0.052 0.000 0.978 52 R CA -1.059 55.063 56.100 0.036 0.000 0.939 52 R CB 1.193 31.509 30.300 0.026 0.000 1.179 52 R HN 0.177 nan 8.270 nan 0.000 0.472 53 D N 2.087 122.468 120.400 -0.031 0.000 2.373 53 D HA 0.278 4.926 4.640 0.014 0.000 0.227 53 D C -1.782 174.471 176.300 -0.078 0.000 1.091 53 D CA -2.337 51.652 54.000 -0.019 0.000 0.840 53 D CB 1.665 42.446 40.800 -0.033 0.000 1.060 53 D HN 0.103 nan 8.370 nan 0.000 0.502 54 P HA -0.189 nan 4.420 nan 0.000 0.216 54 P C 1.085 178.346 177.300 -0.066 0.000 1.154 54 P CA 1.288 64.395 63.100 0.012 0.000 0.865 54 P CB 0.344 32.162 31.700 0.197 0.000 0.789 55 K N -0.497 119.884 120.400 -0.032 0.000 2.283 55 K HA -0.134 4.194 4.320 0.014 0.000 0.202 55 K C 2.015 178.575 176.600 -0.066 0.000 1.048 55 K CA 0.937 57.202 56.287 -0.037 0.000 0.948 55 K CB -0.589 31.900 32.500 -0.018 0.000 0.742 55 K HN 0.316 nan 8.250 nan 0.000 0.458 56 Q N 1.056 120.800 119.800 -0.093 0.000 2.269 56 Q HA -0.059 4.289 4.340 0.014 0.000 0.201 56 Q C 1.826 177.740 176.000 -0.143 0.000 0.946 56 Q CA 1.020 56.761 55.803 -0.102 0.000 0.877 56 Q CB 0.460 29.140 28.738 -0.096 0.000 0.963 56 Q HN 0.207 nan 8.270 nan 0.000 0.472 57 V N -2.216 117.562 119.914 -0.227 0.000 3.125 57 V HA 0.216 4.344 4.120 0.014 0.000 0.249 57 V C 1.360 177.331 176.094 -0.204 0.000 1.113 57 V CA 0.021 62.152 62.300 -0.281 0.000 1.106 57 V CB -0.194 31.314 31.823 -0.525 0.000 0.768 57 V HN 0.028 nan 8.190 nan 0.000 0.468 58 I N 2.693 123.169 120.570 -0.158 0.000 2.683 58 I HA 0.430 4.609 4.170 0.014 0.000 0.286 58 I C 1.582 177.664 176.117 -0.059 0.000 1.175 58 I CA 1.542 62.798 61.300 -0.074 0.000 1.429 58 I CB 0.395 38.379 38.000 -0.027 0.000 1.371 58 I HN 0.517 nan 8.210 nan 0.000 0.569 59 G N 4.653 113.427 108.800 -0.043 0.000 2.217 59 G HA2 -0.235 3.734 3.960 0.014 0.000 0.246 59 G HA3 -0.235 3.734 3.960 0.014 0.000 0.246 59 G C 0.310 175.186 174.900 -0.039 0.000 0.990 59 G CA -0.344 44.736 45.100 -0.034 0.000 0.627 59 G HN 0.555 nan 8.290 nan 0.000 0.522 60 K N 0.543 120.907 120.400 -0.059 0.000 2.090 60 K HA 0.369 4.698 4.320 0.014 0.000 0.249 60 K C -0.050 176.515 176.600 -0.059 0.000 0.995 60 K CA -0.749 55.499 56.287 -0.065 0.000 0.914 60 K CB 0.656 33.100 32.500 -0.093 0.000 1.057 60 K HN 0.132 nan 8.250 nan 0.000 0.462 61 N N 2.005 120.667 118.700 -0.063 0.000 2.430 61 N HA -0.015 4.734 4.740 0.014 0.000 0.265 61 N C 0.411 175.832 175.510 -0.147 0.000 1.100 61 N CA 0.045 53.055 53.050 -0.066 0.000 0.961 61 N CB 0.426 38.892 38.487 -0.035 0.000 1.075 61 N HN 0.500 nan 8.380 nan 0.000 0.478 62 F N 4.562 124.263 119.950 -0.416 0.000 2.126 62 F HA -0.132 4.402 4.527 0.012 0.000 0.299 62 F C 1.073 176.443 175.800 -0.716 0.000 1.096 62 F CA 1.639 59.254 58.000 -0.642 0.000 1.255 62 F CB -0.087 38.359 39.000 -0.922 0.000 0.997 62 F HN 0.549 nan 8.300 nan 0.000 0.479 63 F N -0.332 119.411 119.950 -0.345 0.000 2.512 63 F HA 0.056 4.589 4.527 0.011 0.000 0.296 63 F C 2.318 177.877 175.800 -0.403 0.000 1.110 63 F CA 0.776 58.472 58.000 -0.507 0.000 1.446 63 F CB -0.408 38.096 39.000 -0.825 0.000 1.092 63 F HN -0.152 nan 8.300 nan 0.000 0.554 64 K N 0.295 120.593 120.400 -0.171 0.000 2.102 64 K HA -0.059 4.269 4.320 0.014 0.000 0.206 64 K C 1.380 177.879 176.600 -0.168 0.000 1.031 64 K CA 1.270 57.480 56.287 -0.128 0.000 0.962 64 K CB -0.005 32.451 32.500 -0.074 0.000 0.811 64 K HN -0.029 nan 8.250 nan 0.000 0.453 65 D N 0.006 120.300 120.400 -0.177 0.000 2.146 65 D HA -0.069 4.580 4.640 0.014 0.000 0.209 65 D C 1.987 178.180 176.300 -0.178 0.000 0.973 65 D CA 1.083 54.993 54.000 -0.149 0.000 0.860 65 D CB 0.006 40.733 40.800 -0.123 0.000 1.015 65 D HN 0.038 nan 8.370 nan 0.000 0.465 66 V N 0.288 120.035 119.914 -0.278 0.000 2.492 66 V HA 0.224 4.352 4.120 0.014 0.000 0.241 66 V C 1.118 176.977 176.094 -0.390 0.000 1.041 66 V CA 1.090 63.212 62.300 -0.298 0.000 1.057 66 V CB 0.071 31.696 31.823 -0.330 0.000 0.711 66 V HN 0.186 nan 8.190 nan 0.000 0.468 67 A N 0.534 122.928 122.820 -0.709 0.000 3.297 67 A HA 0.503 4.831 4.320 0.014 0.000 0.304 67 A C -1.488 175.722 177.584 -0.624 0.000 0.963 67 A CA -0.802 50.739 52.037 -0.826 0.000 0.935 67 A CB 0.200 18.179 19.000 -1.702 0.000 1.093 67 A HN 0.315 nan 8.150 nan 0.000 0.480 68 P HA -0.140 nan 4.420 nan 0.000 0.222 68 P C 1.604 178.755 177.300 -0.249 0.000 1.147 68 P CA 1.537 64.404 63.100 -0.387 0.000 0.790 68 P CB -0.415 30.973 31.700 -0.520 0.000 0.780 69 C N -1.309 117.861 119.300 -0.217 0.000 2.466 69 C HA 0.054 4.523 4.460 0.014 0.000 0.283 69 C C 2.399 177.484 174.990 0.157 0.000 1.472 69 C CA 1.038 60.062 59.018 0.011 0.000 1.765 69 C CB -2.474 25.337 27.740 0.117 0.000 1.724 69 C HN 0.344 nan 8.230 nan 0.000 0.560 70 T N -3.655 110.867 114.554 -0.053 0.000 3.060 70 T HA 0.062 4.420 4.350 0.014 0.000 0.249 70 T C 0.324 175.118 174.700 0.157 0.000 1.079 70 T CA 0.602 62.635 62.100 -0.111 0.000 1.013 70 T CB -0.483 67.897 68.868 -0.814 0.000 0.975 70 T HN 0.464 nan 8.240 nan 0.000 0.518 71 D N 3.100 123.565 120.400 0.108 0.000 2.470 71 D HA 0.345 4.993 4.640 0.014 0.000 0.226 71 D C -0.373 176.043 176.300 0.193 0.000 1.196 71 D CA 0.022 54.120 54.000 0.163 0.000 0.979 71 D CB -0.296 40.533 40.800 0.049 0.000 1.059 71 D HN 0.568 nan 8.370 nan 0.000 0.515 72 S N 1.878 117.729 115.700 0.251 0.000 2.578 72 S HA 0.396 4.874 4.470 0.014 0.000 0.272 72 S C -2.521 172.174 174.600 0.159 0.000 1.145 72 S CA -1.066 57.249 58.200 0.192 0.000 0.835 72 S CB 1.628 64.967 63.200 0.232 0.000 1.104 72 S HN -0.042 nan 8.310 nan 0.000 0.458 73 P HA -0.039 nan 4.420 nan 0.000 0.217 73 P C 0.687 178.015 177.300 0.046 0.000 1.148 73 P CA 1.353 64.467 63.100 0.024 0.000 0.828 73 P CB -0.006 31.698 31.700 0.006 0.000 0.783 74 E N -3.051 117.220 120.200 0.118 0.000 2.482 74 E HA 0.039 4.397 4.350 0.014 0.000 0.196 74 E C 1.241 177.886 176.600 0.076 0.000 1.047 74 E CA 0.547 57.007 56.400 0.101 0.000 0.869 74 E CB -0.340 29.494 29.700 0.224 0.000 0.836 74 E HN 0.341 nan 8.360 nan 0.000 0.520 75 F N -2.241 117.723 119.950 0.024 0.000 1.965 75 F HA 0.102 4.634 4.527 0.009 0.000 0.237 75 F C 1.604 177.505 175.800 0.167 0.000 1.132 75 F CA -0.455 57.559 58.000 0.023 0.000 1.272 75 F CB -0.224 38.752 39.000 -0.039 0.000 1.657 75 F HN -0.073 nan 8.300 nan 0.000 0.525 76 Y N 1.172 121.673 120.300 0.335 0.000 2.139 76 Y HA -0.244 4.314 4.550 0.013 0.000 0.282 76 Y C 2.148 177.999 175.900 -0.082 0.000 1.179 76 Y CA 1.530 59.504 58.100 -0.210 0.000 1.161 76 Y CB -0.552 37.588 38.460 -0.534 0.000 0.970 76 Y HN 0.290 nan 8.280 nan 0.000 0.511 77 G N 0.013 108.785 108.800 -0.046 0.000 2.418 77 G HA2 -0.270 3.698 3.960 0.014 0.000 0.217 77 G HA3 -0.270 3.698 3.960 0.014 0.000 0.217 77 G C 1.551 176.397 174.900 -0.090 0.000 1.158 77 G CA 1.032 46.041 45.100 -0.151 0.000 0.771 77 G HN 0.363 nan 8.290 nan 0.000 0.545 78 K N -0.654 119.727 120.400 -0.032 0.000 2.057 78 K HA -0.003 4.326 4.320 0.014 0.000 0.206 78 K C 2.137 178.748 176.600 0.019 0.000 1.050 78 K CA 0.987 57.248 56.287 -0.043 0.000 0.935 78 K CB -0.292 32.137 32.500 -0.118 0.000 0.715 78 K HN 0.324 nan 8.250 nan 0.000 0.439 79 F N 3.243 123.181 119.950 -0.020 0.000 2.075 79 F HA -0.261 4.275 4.527 0.015 0.000 0.297 79 F C 2.077 177.809 175.800 -0.114 0.000 1.113 79 F CA 1.899 59.904 58.000 0.008 0.000 1.218 79 F CB -0.150 38.978 39.000 0.214 0.000 0.984 79 F HN -0.104 nan 8.300 nan 0.000 0.472 80 K N 0.503 120.848 120.400 -0.092 0.000 2.147 80 K HA -0.207 4.121 4.320 0.014 0.000 0.205 80 K C 1.704 178.138 176.600 -0.277 0.000 1.049 80 K CA 1.825 57.964 56.287 -0.246 0.000 0.936 80 K CB -1.089 31.236 32.500 -0.292 0.000 0.722 80 K HN 0.371 nan 8.250 nan 0.000 0.446 81 E N 0.965 121.038 120.200 -0.212 0.000 2.106 81 E HA -0.043 4.316 4.350 0.014 0.000 0.192 81 E C 2.038 178.528 176.600 -0.183 0.000 0.984 81 E CA 1.731 58.031 56.400 -0.166 0.000 0.806 81 E CB -0.820 28.809 29.700 -0.118 0.000 0.750 81 E HN 0.399 nan 8.360 nan 0.000 0.458 82 G N 0.098 108.756 108.800 -0.237 0.000 2.402 82 G HA2 -0.181 3.788 3.960 0.014 0.000 0.216 82 G HA3 -0.181 3.788 3.960 0.014 0.000 0.216 82 G C 1.716 176.424 174.900 -0.320 0.000 1.162 82 G CA 0.907 45.870 45.100 -0.228 0.000 0.777 82 G HN 0.244 nan 8.290 nan 0.000 0.539 83 V N 1.625 121.168 119.914 -0.618 0.000 2.287 83 V HA -0.166 3.962 4.120 0.014 0.000 0.248 83 V C 3.325 179.275 176.094 -0.241 0.000 1.053 83 V CA 2.128 64.049 62.300 -0.632 0.000 1.027 83 V CB -0.883 30.437 31.823 -0.838 0.000 0.646 83 V HN 0.465 nan 8.190 nan 0.000 0.447 84 A N 0.490 123.187 122.820 -0.206 0.000 1.930 84 A HA -0.171 4.158 4.320 0.014 0.000 0.217 84 A C 2.447 179.988 177.584 -0.071 0.000 1.175 84 A CA 2.215 54.183 52.037 -0.115 0.000 0.627 84 A CB -0.556 18.378 19.000 -0.109 0.000 0.815 84 A HN 0.688 nan 8.150 nan 0.000 0.443 85 S N -2.591 113.065 115.700 -0.073 0.000 2.503 85 S HA 0.384 4.862 4.470 0.014 0.000 0.217 85 S C 1.497 176.090 174.600 -0.013 0.000 0.999 85 S CA 1.126 59.303 58.200 -0.039 0.000 0.914 85 S CB -0.036 63.140 63.200 -0.040 0.000 0.782 85 S HN 1.905 nan 8.310 nan 0.000 0.520 86 G N 1.573 110.374 108.800 0.001 0.000 2.179 86 G HA2 -0.214 3.755 3.960 0.014 0.000 0.260 86 G HA3 -0.214 3.755 3.960 0.014 0.000 0.260 86 G C -0.302 174.626 174.900 0.046 0.000 0.977 86 G CA 0.083 45.210 45.100 0.046 0.000 0.641 86 G HN 0.547 nan 8.290 nan 0.000 0.533 87 N N -0.019 118.694 118.700 0.022 0.000 2.518 87 N HA 0.591 5.339 4.740 0.014 0.000 0.254 87 N C -1.233 174.293 175.510 0.026 0.000 0.979 87 N CA -0.265 52.801 53.050 0.027 0.000 0.930 87 N CB 1.827 40.323 38.487 0.014 0.000 1.152 87 N HN 0.296 nan 8.380 nan 0.000 0.505 88 L N 3.178 124.436 121.223 0.060 0.000 2.446 88 L HA 0.543 4.892 4.340 0.014 0.000 0.268 88 L C -1.207 175.725 176.870 0.104 0.000 0.975 88 L CA -0.257 54.624 54.840 0.069 0.000 0.848 88 L CB 1.113 43.217 42.059 0.075 0.000 1.225 88 L HN 0.420 nan 8.230 nan 0.000 0.410 89 N N 2.599 121.371 118.700 0.119 0.000 3.151 89 N HA 0.368 5.116 4.740 0.014 0.000 0.219 89 N C -1.813 173.816 175.510 0.199 0.000 1.434 89 N CA 0.005 53.162 53.050 0.179 0.000 0.767 89 N CB 1.082 39.662 38.487 0.155 0.000 1.564 89 N HN 0.550 nan 8.380 nan 0.000 0.612 90 T N 2.351 117.069 114.554 0.274 0.000 2.932 90 T HA 0.626 4.985 4.350 0.014 0.000 0.318 90 T C -1.297 173.608 174.700 0.342 0.000 1.265 90 T CA -0.364 61.886 62.100 0.250 0.000 1.036 90 T CB 0.827 69.811 68.868 0.192 0.000 1.209 90 T HN 0.269 nan 8.240 nan 0.000 0.484 91 M N 4.242 123.995 119.600 0.256 0.000 2.535 91 M HA 0.795 5.283 4.480 0.014 0.000 0.314 91 M C -1.213 175.277 176.300 0.317 0.000 1.153 91 M CA -0.811 54.600 55.300 0.185 0.000 0.924 91 M CB 2.051 34.668 32.600 0.028 0.000 1.710 91 M HN 0.709 nan 8.290 nan 0.000 0.451 92 F N -1.919 118.084 119.950 0.088 0.000 2.741 92 F HA 0.593 5.125 4.527 0.008 0.000 0.311 92 F C -1.215 174.650 175.800 0.107 0.000 1.149 92 F CA -1.221 56.831 58.000 0.086 0.000 0.930 92 F CB 0.996 40.047 39.000 0.085 0.000 1.312 92 F HN 0.440 nan 8.300 nan 0.000 0.450 93 E N 0.766 121.124 120.200 0.263 0.000 2.313 93 E HA 0.440 4.798 4.350 0.014 0.000 0.272 93 E C -1.865 174.971 176.600 0.393 0.000 1.038 93 E CA -0.662 55.846 56.400 0.178 0.000 0.863 93 E CB 2.154 31.921 29.700 0.112 0.000 1.060 93 E HN 0.661 nan 8.360 nan 0.000 0.402 94 Y N -0.346 120.001 120.300 0.079 0.000 2.638 94 Y HA 0.229 4.796 4.550 0.030 0.000 0.335 94 Y C -0.982 174.907 175.900 -0.019 0.000 1.155 94 Y CA -0.585 57.608 58.100 0.154 0.000 1.046 94 Y CB 2.452 41.119 38.460 0.344 0.000 1.303 94 Y HN 0.334 nan 8.280 nan 0.000 0.460 95 T N 4.012 118.516 114.554 -0.085 0.000 2.786 95 T HA 0.463 4.822 4.350 0.014 0.000 0.283 95 T C -1.121 173.753 174.700 0.291 0.000 0.992 95 T CA -0.370 61.739 62.100 0.016 0.000 0.954 95 T CB 0.023 68.873 68.868 -0.030 0.000 0.934 95 T HN 0.338 nan 8.240 nan 0.000 0.440 96 F N 3.401 123.485 119.950 0.223 0.000 2.405 96 F HA 0.314 4.848 4.527 0.012 0.000 0.355 96 F C 0.790 176.672 175.800 0.137 0.000 1.121 96 F CA -0.873 57.254 58.000 0.210 0.000 1.112 96 F CB 1.094 40.219 39.000 0.208 0.000 1.126 96 F HN 0.621 nan 8.300 nan 0.000 0.481 97 D N 1.768 122.351 120.400 0.306 0.000 2.602 97 D HA 0.006 4.654 4.640 0.014 0.000 0.265 97 D C -0.787 175.629 176.300 0.193 0.000 1.454 97 D CA -0.141 53.977 54.000 0.197 0.000 0.795 97 D CB -0.802 40.087 40.800 0.149 0.000 1.140 97 D HN 0.425 nan 8.370 nan 0.000 0.486 98 Y N 2.334 122.655 120.300 0.035 0.000 2.367 98 Y HA 0.283 4.838 4.550 0.007 0.000 0.342 98 Y C 0.335 176.223 175.900 -0.021 0.000 0.979 98 Y CA -0.333 57.759 58.100 -0.013 0.000 1.161 98 Y CB 0.599 39.023 38.460 -0.061 0.000 1.155 98 Y HN -0.063 nan 8.280 nan 0.000 0.503 99 Q N 5.261 124.826 119.800 -0.393 0.000 2.468 99 Q HA -0.244 4.104 4.340 0.014 0.000 0.289 99 Q C -1.042 174.866 176.000 -0.155 0.000 1.299 99 Q CA 1.177 56.761 55.803 -0.365 0.000 0.838 99 Q CB -1.504 26.885 28.738 -0.581 0.000 1.195 99 Q HN 0.796 nan 8.270 nan 0.000 0.456 100 M N -4.752 114.812 119.600 -0.060 0.000 2.790 100 M HA 0.451 4.939 4.480 0.014 0.000 0.272 100 M C -0.765 175.554 176.300 0.031 0.000 1.168 100 M CA -1.060 54.242 55.300 0.003 0.000 0.829 100 M CB 1.375 34.003 32.600 0.047 0.000 1.675 100 M HN -0.150 nan 8.290 nan 0.000 0.505 101 T N 2.534 117.112 114.554 0.039 0.000 2.902 101 T HA 0.260 4.618 4.350 0.014 0.000 0.301 101 T C -2.478 172.265 174.700 0.072 0.000 1.012 101 T CA -0.113 62.014 62.100 0.046 0.000 1.151 101 T CB -0.327 68.565 68.868 0.040 0.000 0.946 101 T HN 0.412 nan 8.240 nan 0.000 0.542 102 P HA 0.133 nan 4.420 nan 0.000 0.261 102 P C -0.623 176.726 177.300 0.082 0.000 1.183 102 P CA 0.137 63.290 63.100 0.087 0.000 0.761 102 P CB 0.256 31.994 31.700 0.063 0.000 0.785 103 T N 3.744 118.363 114.554 0.109 0.000 2.890 103 T HA 0.240 4.598 4.350 0.014 0.000 0.295 103 T C -0.341 174.382 174.700 0.038 0.000 0.993 103 T CA -0.817 61.333 62.100 0.082 0.000 0.979 103 T CB 1.013 69.952 68.868 0.119 0.000 0.967 103 T HN 0.209 nan 8.240 nan 0.000 0.441 104 K N 3.234 123.636 120.400 0.003 0.000 2.368 104 K HA 0.505 4.833 4.320 0.014 0.000 0.282 104 K C -0.117 176.438 176.600 -0.076 0.000 1.035 104 K CA -0.412 55.855 56.287 -0.034 0.000 0.973 104 K CB 0.349 32.836 32.500 -0.021 0.000 0.957 104 K HN 0.513 nan 8.250 nan 0.000 0.474 105 V N 0.474 120.304 119.914 -0.140 0.000 3.040 105 V HA 0.521 4.649 4.120 0.014 0.000 0.312 105 V C -1.034 174.966 176.094 -0.156 0.000 1.115 105 V CA -1.193 60.998 62.300 -0.181 0.000 0.998 105 V CB 1.695 33.327 31.823 -0.318 0.000 1.042 105 V HN 0.758 nan 8.190 nan 0.000 0.433 106 K N 1.818 122.112 120.400 -0.178 0.000 2.211 106 K HA 0.740 5.068 4.320 0.014 0.000 0.275 106 K C -1.303 175.246 176.600 -0.085 0.000 1.024 106 K CA -0.504 55.687 56.287 -0.161 0.000 0.887 106 K CB 1.658 34.025 32.500 -0.222 0.000 1.084 106 K HN 0.732 nan 8.250 nan 0.000 0.463 107 V N 4.361 124.155 119.914 -0.200 0.000 2.555 107 V HA 0.270 4.398 4.120 0.014 0.000 0.302 107 V C -0.654 175.377 176.094 -0.105 0.000 1.038 107 V CA -0.792 61.360 62.300 -0.247 0.000 0.887 107 V CB 1.420 32.720 31.823 -0.872 0.000 0.991 107 V HN 0.833 nan 8.190 nan 0.000 0.434 108 H N 5.200 124.277 119.070 0.011 0.000 2.727 108 H HA 0.570 5.134 4.556 0.013 0.000 0.330 108 H C -1.031 174.335 175.328 0.064 0.000 0.986 108 H CA -0.914 55.129 56.048 -0.009 0.000 1.251 108 H CB 1.265 30.903 29.762 -0.207 0.000 1.493 108 H HN 0.589 nan 8.280 nan 0.000 0.515 109 M N 4.818 124.487 119.600 0.115 0.000 2.209 109 M HA 0.259 4.747 4.480 0.014 0.000 0.355 109 M C -0.718 175.557 176.300 -0.043 0.000 1.171 109 M CA -0.161 55.168 55.300 0.049 0.000 1.069 109 M CB 1.547 34.268 32.600 0.202 0.000 1.622 109 M HN 0.466 nan 8.290 nan 0.000 0.459 110 K N 2.262 122.633 120.400 -0.049 0.000 2.550 110 K HA 0.311 4.639 4.320 0.014 0.000 0.252 110 K C -1.292 175.412 176.600 0.174 0.000 0.943 110 K CA -0.769 55.533 56.287 0.025 0.000 0.806 110 K CB 2.007 34.447 32.500 -0.099 0.000 1.289 110 K HN 0.520 nan 8.250 nan 0.000 0.435 111 K N 2.425 122.927 120.400 0.170 0.000 2.436 111 K HA 0.264 4.592 4.320 0.014 0.000 0.275 111 K C -0.364 176.309 176.600 0.122 0.000 0.999 111 K CA 0.121 56.484 56.287 0.126 0.000 0.980 111 K CB 0.640 33.194 32.500 0.091 0.000 0.919 111 K HN 0.672 nan 8.250 nan 0.000 0.484 112 A N 3.606 126.403 122.820 -0.038 0.000 2.346 112 A HA 0.072 4.401 4.320 0.014 0.000 0.252 112 A C 1.041 178.652 177.584 0.045 0.000 1.089 112 A CA -0.418 51.667 52.037 0.081 0.000 0.797 112 A CB 0.285 19.143 19.000 -0.236 0.000 1.047 112 A HN 0.933 nan 8.150 nan 0.000 0.494 113 L N 1.694 122.991 121.223 0.124 0.000 2.021 113 L HA -0.123 4.225 4.340 0.014 0.000 0.215 113 L C 1.700 178.569 176.870 -0.001 0.000 1.074 113 L CA 2.674 57.554 54.840 0.066 0.000 0.760 113 L CB -0.757 41.356 42.059 0.089 0.000 0.889 113 L HN 0.852 nan 8.230 nan 0.000 0.433 114 S N -1.117 114.558 115.700 -0.042 0.000 2.603 114 S HA 0.437 4.915 4.470 0.014 0.000 0.268 114 S C 0.873 175.394 174.600 -0.131 0.000 1.317 114 S CA -0.285 57.868 58.200 -0.077 0.000 1.012 114 S CB 1.160 64.307 63.200 -0.090 0.000 0.926 114 S HN 0.387 nan 8.310 nan 0.000 0.539 115 G N 0.109 108.842 108.800 -0.112 0.000 3.605 115 G HA2 0.235 4.203 3.960 0.014 0.000 0.277 115 G HA3 0.235 4.203 3.960 0.014 0.000 0.277 115 G C 0.167 174.951 174.900 -0.194 0.000 1.093 115 G CA -0.005 45.015 45.100 -0.132 0.000 0.821 115 G HN 0.844 nan 8.290 nan 0.000 0.532 116 D N -0.348 119.897 120.400 -0.260 0.000 2.540 116 D HA 0.109 4.758 4.640 0.014 0.000 0.229 116 D C 0.631 176.719 176.300 -0.354 0.000 1.250 116 D CA -0.028 53.856 54.000 -0.193 0.000 0.817 116 D CB -0.033 40.735 40.800 -0.054 0.000 1.060 116 D HN 0.191 nan 8.370 nan 0.000 0.508 117 S N -0.810 114.435 115.700 -0.759 0.000 2.588 117 S HA 0.739 5.217 4.470 0.014 0.000 0.275 117 S C -1.525 172.402 174.600 -1.121 0.000 1.130 117 S CA -0.820 56.941 58.200 -0.732 0.000 0.855 117 S CB 1.503 64.451 63.200 -0.420 0.000 1.116 117 S HN 0.064 nan 8.310 nan 0.000 0.472 118 Y N -0.780 119.390 120.300 -0.217 0.000 2.396 118 Y HA 0.540 5.099 4.550 0.014 0.000 0.332 118 Y C -1.184 174.580 175.900 -0.227 0.000 1.034 118 Y CA -0.893 57.136 58.100 -0.119 0.000 1.057 118 Y CB 1.121 39.639 38.460 0.097 0.000 1.220 118 Y HN 0.797 nan 8.280 nan 0.000 0.440 119 W N 2.414 123.667 121.300 -0.077 0.000 2.449 119 W HA 0.717 5.385 4.660 0.012 0.000 0.331 119 W C -0.935 175.304 176.519 -0.467 0.000 1.119 119 W CA -0.871 56.217 57.345 -0.429 0.000 1.240 119 W CB 1.470 30.385 29.460 -0.908 0.000 1.251 119 W HN 0.146 nan 8.180 nan 0.000 0.576 120 V N 4.350 124.117 119.914 -0.245 0.000 2.376 120 V HA 0.376 4.505 4.120 0.014 0.000 0.287 120 V C -0.653 175.325 176.094 -0.194 0.000 1.015 120 V CA -1.016 61.180 62.300 -0.173 0.000 0.834 120 V CB 0.038 31.812 31.823 -0.082 0.000 1.001 120 V HN 0.325 nan 8.190 nan 0.000 0.428 121 F N 3.450 123.496 119.950 0.160 0.000 2.422 121 F HA 0.787 5.321 4.527 0.012 0.000 0.333 121 F C 0.077 176.103 175.800 0.376 0.000 1.095 121 F CA -1.016 57.123 58.000 0.232 0.000 1.038 121 F CB 2.053 41.029 39.000 -0.040 0.000 1.156 121 F HN 0.171 nan 8.300 nan 0.000 0.483 122 V N 2.411 122.715 119.914 0.650 0.000 2.686 122 V HA 0.499 4.628 4.120 0.014 0.000 0.306 122 V C -0.827 175.429 176.094 0.270 0.000 1.065 122 V CA -1.061 61.490 62.300 0.418 0.000 0.894 122 V CB 2.086 34.137 31.823 0.380 0.000 1.004 122 V HN 0.807 nan 8.190 nan 0.000 0.424 123 K N 3.129 123.481 120.400 -0.079 0.000 2.482 123 K HA 0.766 5.095 4.320 0.014 0.000 0.257 123 K C -0.814 175.684 176.600 -0.171 0.000 0.969 123 K CA -1.175 54.999 56.287 -0.189 0.000 0.842 123 K CB 2.422 34.628 32.500 -0.491 0.000 1.359 123 K HN 0.435 nan 8.250 nan 0.000 0.441 124 R N 0.734 121.173 120.500 -0.102 0.000 2.594 124 R HA 0.273 4.621 4.340 0.014 0.000 0.272 124 R C 0.276 176.504 176.300 -0.119 0.000 1.074 124 R CA -0.437 55.616 56.100 -0.079 0.000 1.105 124 R CB 0.840 31.121 30.300 -0.032 0.000 1.008 124 R HN 0.590 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.859 119.914 -0.092 0.000 2.409 125 V HA 0.000 4.128 4.120 0.014 0.000 0.244 125 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 125 V CB 0.000 31.772 31.823 -0.086 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556