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 2q0m_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.341 125.250 119.914 -0.008 0.000 2.318 2 V HA 0.388 4.500 4.120 -0.013 0.000 0.271 2 V C -0.187 175.934 176.094 0.044 0.000 1.030 2 V CA -0.526 61.828 62.300 0.091 0.000 0.844 2 V CB 0.040 31.918 31.823 0.092 0.000 1.015 2 V HN 0.545 nan 8.190 nan 0.000 0.460 3 F N 2.768 122.747 119.950 0.048 0.000 2.459 3 F HA 0.507 5.036 4.527 0.003 0.000 0.346 3 F C 1.381 177.128 175.800 -0.087 0.000 1.128 3 F CA 0.658 58.628 58.000 -0.050 0.000 1.268 3 F CB 0.734 39.652 39.000 -0.136 0.000 1.161 3 F HN 0.550 nan 8.300 nan 0.000 0.583 4 G N 2.118 110.945 108.800 0.045 0.000 2.537 4 G HA2 0.184 4.136 3.960 -0.013 0.000 0.273 4 G HA3 0.184 4.136 3.960 -0.013 0.000 0.273 4 G C 0.821 175.588 174.900 -0.222 0.000 1.189 4 G CA -0.586 44.501 45.100 -0.021 0.000 0.881 4 G HN 0.776 nan 8.290 nan 0.000 0.535 5 R N -0.270 120.090 120.500 -0.233 0.000 2.094 5 R HA -0.141 4.191 4.340 -0.013 0.000 0.239 5 R C 2.367 178.543 176.300 -0.207 0.000 1.137 5 R CA 2.244 58.131 56.100 -0.355 0.000 0.943 5 R CB -0.630 29.689 30.300 0.032 0.000 0.850 5 R HN 0.540 nan 8.270 nan 0.000 0.433 6 c N 0.373 118.930 118.600 -0.072 0.000 2.450 6 c HA 0.008 4.570 4.570 -0.013 0.000 0.279 6 c C 2.491 176.567 174.090 -0.024 0.000 1.335 6 c CA 0.439 56.750 56.329 -0.030 0.000 1.749 6 c CB -0.698 41.812 42.510 -0.000 0.000 1.963 6 c HN 0.639 nan 8.230 nan 0.000 0.501 7 E N 0.709 120.909 120.200 -0.001 0.000 2.058 7 E HA -0.254 4.088 4.350 -0.013 0.000 0.194 7 E C 2.039 178.703 176.600 0.107 0.000 0.997 7 E CA 1.216 57.668 56.400 0.087 0.000 0.801 7 E CB -0.163 29.616 29.700 0.132 0.000 0.746 7 E HN 0.523 nan 8.360 nan 0.000 0.450 8 L N 0.726 121.931 121.223 -0.030 0.000 2.056 8 L HA -0.046 4.286 4.340 -0.013 0.000 0.207 8 L C 2.275 178.995 176.870 -0.250 0.000 1.078 8 L CA 2.060 56.691 54.840 -0.348 0.000 0.749 8 L CB -0.696 41.001 42.059 -0.604 0.000 0.901 8 L HN 0.153 nan 8.230 nan 0.000 0.433 9 A N -0.234 122.491 122.820 -0.159 0.000 1.892 9 A HA -0.216 4.096 4.320 -0.013 0.000 0.218 9 A C 2.464 180.019 177.584 -0.048 0.000 1.188 9 A CA 2.215 54.208 52.037 -0.073 0.000 0.631 9 A CB -1.304 17.689 19.000 -0.012 0.000 0.822 9 A HN 0.590 nan 8.150 nan 0.000 0.447 10 A N -0.394 122.410 122.820 -0.027 0.000 1.902 10 A HA 0.175 4.487 4.320 -0.013 0.000 0.217 10 A C 2.517 180.101 177.584 0.001 0.000 1.181 10 A CA 2.125 54.161 52.037 -0.002 0.000 0.623 10 A CB -1.021 17.989 19.000 0.017 0.000 0.818 10 A HN 1.107 nan 8.150 nan 0.000 0.443 11 A N -0.443 122.370 122.820 -0.011 0.000 1.877 11 A HA -0.140 4.173 4.320 -0.013 0.000 0.216 11 A C 2.263 179.837 177.584 -0.016 0.000 1.186 11 A CA 1.867 53.910 52.037 0.011 0.000 0.620 11 A CB -0.558 18.405 19.000 -0.062 0.000 0.822 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -1.070 118.446 119.600 -0.139 0.000 2.159 12 M HA -0.146 4.327 4.480 -0.013 0.000 0.263 12 M C 2.249 178.486 176.300 -0.105 0.000 1.063 12 M CA 1.975 57.167 55.300 -0.180 0.000 1.110 12 M CB -0.273 32.189 32.600 -0.230 0.000 1.374 12 M HN 0.460 nan 8.290 nan 0.000 0.411 13 K N 0.577 120.944 120.400 -0.054 0.000 2.025 13 K HA -0.206 4.106 4.320 -0.013 0.000 0.207 13 K C 2.058 178.641 176.600 -0.028 0.000 1.049 13 K CA 1.506 57.775 56.287 -0.030 0.000 0.933 13 K CB -0.037 32.460 32.500 -0.006 0.000 0.714 13 K HN 0.011 nan 8.250 nan 0.000 0.438 14 R N 0.060 120.551 120.500 -0.016 0.000 2.127 14 R HA -0.125 4.207 4.340 -0.013 0.000 0.238 14 R C 1.421 177.640 176.300 -0.136 0.000 1.134 14 R CA 1.760 57.825 56.100 -0.060 0.000 0.975 14 R CB -0.346 29.926 30.300 -0.047 0.000 0.865 14 R HN 0.417 nan 8.270 nan 0.000 0.447 15 H N -1.285 117.711 119.070 -0.122 0.000 2.533 15 H HA 0.188 4.736 4.556 -0.014 0.000 0.271 15 H C 0.568 175.784 175.328 -0.187 0.000 1.000 15 H CA 0.741 56.696 56.048 -0.155 0.000 1.149 15 H CB 0.586 30.231 29.762 -0.196 0.000 1.375 15 H HN 0.551 nan 8.280 nan 0.000 0.582 16 G N 1.038 109.793 108.800 -0.075 0.000 2.132 16 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.234 16 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.234 16 G C 1.036 175.875 174.900 -0.102 0.000 0.989 16 G CA 0.275 45.338 45.100 -0.062 0.000 0.676 16 G HN 0.405 nan 8.290 nan 0.000 0.522 17 L N 0.030 121.107 121.223 -0.243 0.000 2.341 17 L HA 0.164 4.497 4.340 -0.013 0.000 0.214 17 L C 1.260 178.052 176.870 -0.129 0.000 1.115 17 L CA 0.247 54.806 54.840 -0.468 0.000 0.820 17 L CB -0.006 41.462 42.059 -0.985 0.000 0.944 17 L HN 0.214 nan 8.230 nan 0.000 0.452 18 D N 1.350 121.753 120.400 0.005 0.000 2.389 18 D HA -0.078 4.554 4.640 -0.013 0.000 0.263 18 D C 0.436 176.844 176.300 0.180 0.000 1.255 18 D CA 0.489 54.567 54.000 0.130 0.000 0.914 18 D CB 0.174 41.023 40.800 0.082 0.000 1.116 18 D HN 0.076 nan 8.370 nan 0.000 0.502 19 N N 2.269 121.128 118.700 0.266 0.000 2.800 19 N HA -0.307 4.425 4.740 -0.013 0.000 0.250 19 N C -0.539 175.114 175.510 0.239 0.000 1.078 19 N CA 0.387 53.567 53.050 0.217 0.000 0.804 19 N CB -2.052 36.501 38.487 0.109 0.000 1.135 19 N HN 0.554 nan 8.380 nan 0.000 0.565 20 Y N 2.389 122.826 120.300 0.229 0.000 2.544 20 Y HA 0.057 4.600 4.550 -0.012 0.000 0.330 20 Y C 1.358 177.457 175.900 0.333 0.000 1.136 20 Y CA 0.367 58.582 58.100 0.192 0.000 1.417 20 Y CB 0.461 38.954 38.460 0.055 0.000 1.229 20 Y HN 0.037 nan 8.280 nan 0.000 0.532 21 R N 3.934 124.331 120.500 -0.172 0.000 3.741 21 R HA -0.225 4.107 4.340 -0.013 0.000 0.292 21 R C 0.985 177.325 176.300 0.066 0.000 1.176 21 R CA 1.061 57.171 56.100 0.016 0.000 0.794 21 R CB -2.097 28.363 30.300 0.266 0.000 1.213 21 R HN 1.420 nan 8.270 nan 0.000 0.494 22 G N -1.518 107.292 108.800 0.018 0.000 2.157 22 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.248 22 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.248 22 G C -0.210 174.589 174.900 -0.169 0.000 0.979 22 G CA 0.403 45.440 45.100 -0.105 0.000 0.650 22 G HN 0.367 nan 8.290 nan 0.000 0.529 23 Y N 2.560 122.932 120.300 0.119 0.000 2.425 23 Y HA 0.502 5.045 4.550 -0.013 0.000 0.347 23 Y C 1.322 177.338 175.900 0.193 0.000 0.976 23 Y CA -0.166 57.968 58.100 0.058 0.000 1.190 23 Y CB 0.962 39.306 38.460 -0.193 0.000 1.136 23 Y HN 0.378 nan 8.280 nan 0.000 0.517 24 S N 2.545 118.378 115.700 0.223 0.000 2.576 24 S HA -0.035 4.427 4.470 -0.013 0.000 0.272 24 S C 1.227 176.011 174.600 0.307 0.000 1.352 24 S CA -0.772 57.564 58.200 0.227 0.000 1.021 24 S CB 0.762 64.054 63.200 0.154 0.000 0.887 24 S HN 0.752 nan 8.310 nan 0.000 0.542 25 L N 3.070 124.466 121.223 0.289 0.000 2.021 25 L HA -0.013 4.319 4.340 -0.013 0.000 0.215 25 L C 2.499 179.528 176.870 0.266 0.000 1.074 25 L CA 2.584 57.606 54.840 0.302 0.000 0.760 25 L CB -1.635 40.527 42.059 0.172 0.000 0.889 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -1.088 107.845 108.800 0.221 0.000 2.462 26 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.220 26 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.220 26 G C 1.498 176.510 174.900 0.187 0.000 1.121 26 G CA 0.848 46.095 45.100 0.244 0.000 0.758 26 G HN 0.504 nan 8.290 nan 0.000 0.559 27 N N 0.082 118.866 118.700 0.141 0.000 2.142 27 N HA -0.104 4.628 4.740 -0.013 0.000 0.186 27 N C 1.981 177.379 175.510 -0.185 0.000 1.023 27 N CA 1.160 54.245 53.050 0.059 0.000 0.852 27 N CB -0.254 38.214 38.487 -0.032 0.000 0.998 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.108 122.348 121.300 -0.100 0.000 2.418 28 W HA -0.025 4.627 4.660 -0.013 0.000 0.292 28 W C 2.342 178.718 176.519 -0.237 0.000 1.213 28 W CA 0.037 57.228 57.345 -0.257 0.000 1.283 28 W CB -0.671 28.642 29.460 -0.245 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.369 119.574 119.914 0.049 0.000 2.358 29 V HA -0.331 3.781 4.120 -0.013 0.000 0.246 29 V C 2.210 178.118 176.094 -0.309 0.000 1.047 29 V CA 1.718 63.998 62.300 -0.034 0.000 1.035 29 V CB -1.253 30.602 31.823 0.052 0.000 0.658 29 V HN 0.423 nan 8.190 nan 0.000 0.452 30 c N 0.506 118.756 118.600 -0.583 0.000 2.413 30 c HA -0.173 4.389 4.570 -0.013 0.000 0.276 30 c C 3.111 176.857 174.090 -0.573 0.000 1.236 30 c CA 1.077 56.744 56.329 -1.104 0.000 1.735 30 c CB -1.237 40.892 42.510 -0.636 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.383 123.067 122.820 -0.228 0.000 1.883 31 A HA 0.042 4.355 4.320 -0.013 0.000 0.217 31 A C 2.499 179.961 177.584 -0.204 0.000 1.186 31 A CA 2.491 54.448 52.037 -0.133 0.000 0.624 31 A CB -1.300 17.527 19.000 -0.287 0.000 0.822 31 A HN 0.918 nan 8.150 nan 0.000 0.444 32 A N -0.244 122.448 122.820 -0.214 0.000 1.933 32 A HA -0.164 4.148 4.320 -0.013 0.000 0.218 32 A C 2.050 179.439 177.584 -0.325 0.000 1.175 32 A CA 2.420 54.374 52.037 -0.139 0.000 0.628 32 A CB -0.411 18.599 19.000 0.017 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.694 119.296 120.400 -0.685 0.000 2.026 33 K HA -0.100 4.212 4.320 -0.013 0.000 0.208 33 K C 1.211 177.324 176.600 -0.811 0.000 1.048 33 K CA 1.848 57.344 56.287 -1.318 0.000 0.929 33 K CB -0.547 30.933 32.500 -1.700 0.000 0.713 33 K HN 0.364 nan 8.250 nan 0.000 0.439 34 F N 1.010 120.748 119.950 -0.353 0.000 2.664 34 F HA 0.175 4.696 4.527 -0.011 0.000 0.296 34 F C 1.981 177.715 175.800 -0.111 0.000 1.125 34 F CA 0.419 58.304 58.000 -0.192 0.000 1.444 34 F CB 0.022 38.941 39.000 -0.135 0.000 1.114 34 F HN 0.063 nan 8.300 nan 0.000 0.576 35 E N -0.331 119.891 120.200 0.036 0.000 2.086 35 E HA -0.054 4.288 4.350 -0.013 0.000 0.190 35 E C 1.869 178.484 176.600 0.024 0.000 0.975 35 E CA 1.579 58.019 56.400 0.066 0.000 0.813 35 E CB -0.199 29.556 29.700 0.092 0.000 0.768 35 E HN 0.395 nan 8.360 nan 0.000 0.457 36 S N -0.675 114.997 115.700 -0.046 0.000 2.817 36 S HA 0.072 4.534 4.470 -0.013 0.000 0.262 36 S C 0.464 175.017 174.600 -0.078 0.000 1.051 36 S CA 0.017 58.201 58.200 -0.027 0.000 1.185 36 S CB 0.157 63.368 63.200 0.020 0.000 1.152 36 S HN 0.034 nan 8.310 nan 0.000 0.653 37 N N 1.384 119.946 118.700 -0.231 0.000 2.727 37 N HA -0.229 4.503 4.740 -0.013 0.000 0.249 37 N C -0.449 174.924 175.510 -0.228 0.000 1.048 37 N CA 0.944 53.775 53.050 -0.365 0.000 0.714 37 N CB -2.353 36.039 38.487 -0.158 0.000 0.959 37 N HN 0.624 nan 8.380 nan 0.000 0.544 38 F N -3.883 116.052 119.950 -0.025 0.000 3.006 38 F HA -0.279 4.240 4.527 -0.013 0.000 0.289 38 F C 0.867 176.731 175.800 0.107 0.000 0.772 38 F CA 0.666 58.682 58.000 0.026 0.000 1.162 38 F CB -2.111 36.929 39.000 0.067 0.000 1.382 38 F HN 0.377 nan 8.300 nan 0.000 0.406 39 N N 0.973 119.792 118.700 0.198 0.000 2.414 39 N HA 0.263 4.995 4.740 -0.013 0.000 0.256 39 N C 1.233 176.833 175.510 0.150 0.000 1.029 39 N CA 0.661 53.809 53.050 0.163 0.000 0.948 39 N CB 1.213 39.758 38.487 0.096 0.000 1.102 39 N HN 0.235 nan 8.380 nan 0.000 0.496 40 T N 0.822 115.484 114.554 0.180 0.000 2.962 40 T HA -0.116 4.227 4.350 -0.013 0.000 0.270 40 T C 0.946 175.716 174.700 0.118 0.000 1.088 40 T CA 1.187 63.379 62.100 0.154 0.000 1.127 40 T CB -0.073 68.905 68.868 0.182 0.000 0.883 40 T HN 0.581 nan 8.240 nan 0.000 0.493 41 Q N 0.921 120.782 119.800 0.101 0.000 2.320 41 Q HA 0.479 4.811 4.340 -0.013 0.000 0.201 41 Q C 0.668 176.713 176.000 0.075 0.000 0.910 41 Q CA -0.273 55.583 55.803 0.088 0.000 0.946 41 Q CB 0.178 28.957 28.738 0.068 0.000 1.062 41 Q HN 0.689 nan 8.270 nan 0.000 0.503 42 A N 1.824 124.686 122.820 0.071 0.000 2.488 42 A HA 0.289 4.601 4.320 -0.013 0.000 0.249 42 A C 0.401 177.991 177.584 0.011 0.000 1.083 42 A CA 0.257 52.318 52.037 0.040 0.000 0.768 42 A CB 0.133 19.157 19.000 0.041 0.000 1.017 42 A HN 0.229 nan 8.150 nan 0.000 0.496 43 T N 0.278 114.807 114.554 -0.043 0.000 2.912 43 T HA 0.685 5.028 4.350 -0.013 0.000 0.299 43 T C -0.913 173.706 174.700 -0.136 0.000 1.052 43 T CA -0.945 61.058 62.100 -0.162 0.000 0.996 43 T CB 1.303 70.049 68.868 -0.204 0.000 1.070 43 T HN 0.606 nan 8.240 nan 0.000 0.465 44 N N 0.474 119.068 118.700 -0.177 0.000 2.425 44 N HA 0.523 5.256 4.740 -0.013 0.000 0.289 44 N C -1.268 174.168 175.510 -0.123 0.000 1.074 44 N CA -0.849 52.137 53.050 -0.107 0.000 0.905 44 N CB 2.080 40.537 38.487 -0.050 0.000 1.586 44 N HN 0.542 nan 8.380 nan 0.000 0.490 45 R N 1.373 121.819 120.500 -0.091 0.000 2.389 45 R HA 0.301 4.634 4.340 -0.013 0.000 0.295 45 R C -0.710 175.560 176.300 -0.051 0.000 1.075 45 R CA -0.118 55.936 56.100 -0.076 0.000 1.005 45 R CB 0.059 30.326 30.300 -0.055 0.000 0.987 45 R HN 0.601 nan 8.270 nan 0.000 0.452 46 N N 0.087 118.757 118.700 -0.050 0.000 2.495 46 N HA 0.089 4.821 4.740 -0.013 0.000 0.280 46 N C 0.665 176.154 175.510 -0.035 0.000 1.168 46 N CA -0.099 52.929 53.050 -0.037 0.000 0.978 46 N CB 1.321 39.782 38.487 -0.043 0.000 1.191 46 N HN 0.733 nan 8.380 nan 0.000 0.497 47 T N -2.375 112.163 114.554 -0.026 0.000 2.929 47 T HA -0.176 4.167 4.350 -0.013 0.000 0.271 47 T C 0.845 175.526 174.700 -0.032 0.000 1.085 47 T CA 1.485 63.571 62.100 -0.024 0.000 1.125 47 T CB -0.499 68.360 68.868 -0.015 0.000 0.874 47 T HN 0.700 nan 8.240 nan 0.000 0.494 48 D N -0.066 120.307 120.400 -0.045 0.000 2.349 48 D HA 0.336 4.968 4.640 -0.013 0.000 0.224 48 D C 1.666 177.926 176.300 -0.068 0.000 1.029 48 D CA 0.525 54.489 54.000 -0.059 0.000 0.879 48 D CB -0.524 40.227 40.800 -0.080 0.000 0.906 48 D HN 0.551 nan 8.370 nan 0.000 0.528 49 G N -0.082 108.683 108.800 -0.059 0.000 2.213 49 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.236 49 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.236 49 G C 0.548 175.414 174.900 -0.057 0.000 0.991 49 G CA 0.228 45.297 45.100 -0.052 0.000 0.629 49 G HN 0.787 nan 8.290 nan 0.000 0.517 50 S N -0.296 115.355 115.700 -0.083 0.000 2.624 50 S HA 0.742 5.204 4.470 -0.013 0.000 0.263 50 S C -0.034 174.535 174.600 -0.050 0.000 1.287 50 S CA 0.692 58.846 58.200 -0.078 0.000 0.990 50 S CB 1.975 65.079 63.200 -0.160 0.000 0.950 50 S HN 0.735 nan 8.310 nan 0.000 0.561 51 T N 1.347 115.895 114.554 -0.010 0.000 2.886 51 T HA 0.449 4.791 4.350 -0.013 0.000 0.292 51 T C -1.632 172.979 174.700 -0.148 0.000 1.012 51 T CA -0.700 61.320 62.100 -0.133 0.000 0.982 51 T CB 1.398 70.121 68.868 -0.242 0.000 1.018 51 T HN 0.604 nan 8.240 nan 0.000 0.451 52 D N 1.705 121.977 120.400 -0.214 0.000 2.210 52 D HA 0.414 5.046 4.640 -0.013 0.000 0.249 52 D C -0.863 175.277 176.300 -0.267 0.000 1.078 52 D CA 0.116 54.071 54.000 -0.076 0.000 0.875 52 D CB 0.803 41.613 40.800 0.016 0.000 1.175 52 D HN 0.410 nan 8.370 nan 0.000 0.440 53 Y N 0.321 120.680 120.300 0.099 0.000 2.425 53 Y HA 0.532 5.074 4.550 -0.014 0.000 0.344 53 Y C 1.061 177.014 175.900 0.088 0.000 0.969 53 Y CA -0.446 57.704 58.100 0.083 0.000 1.052 53 Y CB 2.192 40.697 38.460 0.075 0.000 1.215 53 Y HN 0.638 nan 8.280 nan 0.000 0.451 54 G N 1.738 110.661 108.800 0.206 0.000 2.698 54 G HA2 -0.267 3.686 3.960 -0.013 0.000 0.225 54 G HA3 -0.267 3.686 3.960 -0.013 0.000 0.225 54 G C 0.423 175.390 174.900 0.111 0.000 1.345 54 G CA -0.196 44.996 45.100 0.153 0.000 0.871 54 G HN 0.813 nan 8.290 nan 0.000 0.540 55 I N -0.196 120.420 120.570 0.077 0.000 2.454 55 I HA 0.045 4.207 4.170 -0.013 0.000 0.254 55 I C 1.908 178.041 176.117 0.027 0.000 1.156 55 I CA 1.349 62.676 61.300 0.046 0.000 1.433 55 I CB -0.121 37.877 38.000 -0.003 0.000 1.082 55 I HN 0.363 nan 8.210 nan 0.000 0.432 56 L N 0.207 121.467 121.223 0.061 0.000 2.857 56 L HA 0.202 4.535 4.340 -0.013 0.000 0.249 56 L C 0.072 177.140 176.870 0.330 0.000 1.172 56 L CA -0.176 54.729 54.840 0.108 0.000 0.980 56 L CB 0.245 42.323 42.059 0.032 0.000 1.299 56 L HN 0.149 nan 8.230 nan 0.000 0.535 57 Q N 1.023 120.964 119.800 0.235 0.000 2.439 57 Q HA -0.184 4.148 4.340 -0.013 0.000 0.325 57 Q C -0.116 176.056 176.000 0.286 0.000 1.372 57 Q CA 0.956 56.899 55.803 0.232 0.000 0.909 57 Q CB -1.666 27.191 28.738 0.199 0.000 1.167 57 Q HN 0.516 nan 8.270 nan 0.000 0.418 58 I N 1.176 121.929 120.570 0.304 0.000 2.496 58 I HA 0.033 4.195 4.170 -0.013 0.000 0.285 58 I C 1.131 177.474 176.117 0.376 0.000 1.080 58 I CA -0.099 61.377 61.300 0.294 0.000 1.404 58 I CB 0.496 38.634 38.000 0.231 0.000 1.403 58 I HN 0.074 nan 8.210 nan 0.000 0.539 59 N N 3.944 122.910 118.700 0.443 0.000 2.444 59 N HA 0.032 4.765 4.740 -0.013 0.000 0.271 59 N C 0.969 176.663 175.510 0.306 0.000 1.069 59 N CA -0.082 53.178 53.050 0.351 0.000 0.965 59 N CB 1.340 40.021 38.487 0.323 0.000 1.092 59 N HN 0.634 nan 8.380 nan 0.000 0.476 60 S N 3.100 118.929 115.700 0.214 0.000 2.507 60 S HA -0.131 4.332 4.470 -0.013 0.000 0.235 60 S C 1.717 176.255 174.600 -0.103 0.000 0.988 60 S CA 0.379 58.647 58.200 0.112 0.000 0.944 60 S CB 0.005 63.312 63.200 0.177 0.000 0.762 60 S HN 0.601 nan 8.310 nan 0.000 0.526 61 R N 0.816 121.127 120.500 -0.315 0.000 2.105 61 R HA -0.003 4.330 4.340 -0.013 0.000 0.239 61 R C 1.443 177.270 176.300 -0.787 0.000 1.135 61 R CA 2.030 57.693 56.100 -0.729 0.000 0.967 61 R CB -0.476 29.006 30.300 -1.364 0.000 0.861 61 R HN 0.688 nan 8.270 nan 0.000 0.442 62 W N -3.045 118.049 121.300 -0.343 0.000 3.283 62 W HA 0.190 4.842 4.660 -0.014 0.000 0.235 62 W C 1.219 177.338 176.519 -0.667 0.000 1.123 62 W CA -0.354 56.553 57.345 -0.730 0.000 1.534 62 W CB -0.630 27.993 29.460 -1.395 0.000 0.839 62 W HN 0.084 nan 8.180 nan 0.000 0.734 63 W N 0.831 122.256 121.300 0.208 0.000 2.842 63 W HA 0.183 4.835 4.660 -0.012 0.000 0.267 63 W C 0.863 177.418 176.519 0.060 0.000 1.219 63 W CA 0.358 57.782 57.345 0.132 0.000 1.458 63 W CB -0.043 29.498 29.460 0.134 0.000 1.006 63 W HN -0.313 nan 8.180 nan 0.000 0.603 64 c N -0.748 117.970 118.600 0.197 0.000 3.171 64 c HA 0.681 5.244 4.570 -0.013 0.000 0.308 64 c C -0.700 173.387 174.090 -0.004 0.000 1.334 64 c CA -1.357 55.016 56.329 0.073 0.000 1.473 64 c CB 0.995 43.515 42.510 0.017 0.000 1.866 64 c HN 0.163 nan 8.230 nan 0.000 0.465 65 N N 0.639 119.314 118.700 -0.042 0.000 2.419 65 N HA 0.532 5.265 4.740 -0.013 0.000 0.277 65 N C 0.065 175.522 175.510 -0.089 0.000 1.006 65 N CA -0.103 52.917 53.050 -0.051 0.000 0.923 65 N CB 1.145 39.611 38.487 -0.034 0.000 1.140 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 1.987 122.350 120.400 -0.061 0.000 2.500 66 D HA 0.198 4.831 4.640 -0.013 0.000 0.217 66 D C 1.053 177.350 176.300 -0.006 0.000 1.159 66 D CA 0.211 54.183 54.000 -0.046 0.000 0.828 66 D CB -0.251 40.561 40.800 0.019 0.000 1.039 66 D HN 0.703 nan 8.370 nan 0.000 0.512 67 G N 2.012 110.805 108.800 -0.012 0.000 2.184 67 G HA2 -0.369 3.583 3.960 -0.013 0.000 0.264 67 G HA3 -0.369 3.583 3.960 -0.013 0.000 0.264 67 G C 0.746 175.644 174.900 -0.003 0.000 0.975 67 G CA 0.455 45.550 45.100 -0.008 0.000 0.642 67 G HN 0.684 nan 8.290 nan 0.000 0.536 68 R N -1.120 119.382 120.500 0.004 0.000 2.599 68 R HA 0.438 4.771 4.340 -0.013 0.000 0.451 68 R C -0.418 175.878 176.300 -0.007 0.000 0.988 68 R CA 0.174 56.276 56.100 0.003 0.000 1.085 68 R CB -0.140 30.171 30.300 0.017 0.000 1.452 68 R HN 0.138 nan 8.270 nan 0.000 0.596 69 T N 2.318 116.859 114.554 -0.022 0.000 3.250 69 T HA 0.326 4.668 4.350 -0.013 0.000 0.391 69 T C -2.656 172.005 174.700 -0.066 0.000 1.502 69 T CA -1.525 60.545 62.100 -0.050 0.000 1.320 69 T CB 1.412 70.241 68.868 -0.064 0.000 1.102 69 T HN 0.032 nan 8.240 nan 0.000 0.610 70 P HA 0.208 nan 4.420 nan 0.000 0.260 70 P C 1.124 178.383 177.300 -0.068 0.000 1.185 70 P CA 1.095 64.164 63.100 -0.052 0.000 0.763 70 P CB 0.156 31.831 31.700 -0.043 0.000 0.776 71 G N 2.014 110.776 108.800 -0.062 0.000 2.136 71 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.242 71 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.242 71 G C 0.385 175.229 174.900 -0.094 0.000 0.989 71 G CA 0.263 45.323 45.100 -0.067 0.000 0.682 71 G HN 0.769 nan 8.290 nan 0.000 0.522 72 S N -0.807 114.826 115.700 -0.112 0.000 2.681 72 S HA 0.880 5.343 4.470 -0.013 0.000 0.270 72 S C 0.518 175.048 174.600 -0.118 0.000 1.209 72 S CA -0.683 57.420 58.200 -0.161 0.000 0.988 72 S CB 2.113 65.204 63.200 -0.182 0.000 1.006 72 S HN 0.417 nan 8.310 nan 0.000 0.558 73 R N 0.286 120.704 120.500 -0.136 0.000 2.875 73 R HA 0.496 4.828 4.340 -0.013 0.000 0.251 73 R C -0.795 175.463 176.300 -0.071 0.000 1.123 73 R CA -0.787 55.260 56.100 -0.088 0.000 1.064 73 R CB 0.467 30.718 30.300 -0.082 0.000 1.205 73 R HN 0.805 nan 8.270 nan 0.000 0.503 74 N N 1.157 119.837 118.700 -0.034 0.000 2.703 74 N HA 0.158 4.890 4.740 -0.013 0.000 0.283 74 N C 0.253 175.793 175.510 0.051 0.000 1.851 74 N CA 0.002 53.059 53.050 0.012 0.000 0.826 74 N CB 0.048 38.539 38.487 0.007 0.000 1.239 74 N HN 0.500 nan 8.380 nan 0.000 0.495 75 L N -0.726 120.536 121.223 0.064 0.000 2.275 75 L HA -0.011 4.321 4.340 -0.013 0.000 0.215 75 L C 1.291 178.301 176.870 0.234 0.000 1.119 75 L CA 0.752 55.668 54.840 0.126 0.000 0.790 75 L CB -0.096 41.996 42.059 0.054 0.000 0.919 75 L HN 0.438 nan 8.230 nan 0.000 0.443 76 c N -0.191 118.573 118.600 0.274 0.000 2.697 76 c HA 0.136 4.698 4.570 -0.013 0.000 0.267 76 c C 0.917 175.073 174.090 0.109 0.000 1.278 76 c CA -0.686 55.762 56.329 0.199 0.000 1.708 76 c CB -1.319 41.312 42.510 0.203 0.000 1.860 76 c HN 0.594 nan 8.230 nan 0.000 0.589 77 N N 1.783 120.537 118.700 0.090 0.000 2.696 77 N HA -0.186 4.546 4.740 -0.013 0.000 0.256 77 N C -0.654 174.876 175.510 0.034 0.000 1.031 77 N CA 1.516 54.596 53.050 0.050 0.000 0.730 77 N CB -1.354 37.159 38.487 0.043 0.000 0.894 77 N HN 0.774 nan 8.380 nan 0.000 0.544 78 I N -4.203 116.385 120.570 0.029 0.000 2.913 78 I HA 0.642 4.804 4.170 -0.013 0.000 0.302 78 I C -2.732 173.372 176.117 -0.022 0.000 1.246 78 I CA -2.326 58.977 61.300 0.006 0.000 1.010 78 I CB 2.854 40.860 38.000 0.009 0.000 1.259 78 I HN -0.284 nan 8.210 nan 0.000 0.434 79 P HA 0.148 nan 4.420 nan 0.000 0.271 79 P C 0.446 177.660 177.300 -0.142 0.000 1.216 79 P CA -0.212 62.840 63.100 -0.080 0.000 0.776 79 P CB 1.142 32.804 31.700 -0.063 0.000 0.881 80 c N 1.438 119.875 118.600 -0.271 0.000 2.422 80 c HA -0.133 4.429 4.570 -0.013 0.000 0.279 80 c C 2.964 176.783 174.090 -0.451 0.000 1.305 80 c CA 1.732 57.734 56.329 -0.546 0.000 1.757 80 c CB -1.851 39.918 42.510 -1.235 0.000 1.962 80 c HN 0.725 nan 8.230 nan 0.000 0.499 81 S N 2.104 117.640 115.700 -0.272 0.000 2.402 81 S HA -0.174 4.288 4.470 -0.013 0.000 0.233 81 S C 1.898 176.471 174.600 -0.045 0.000 1.030 81 S CA 1.470 59.610 58.200 -0.101 0.000 1.003 81 S CB -0.552 62.620 63.200 -0.047 0.000 0.813 81 S HN 0.662 nan 8.310 nan 0.000 0.477 82 A N 1.398 124.184 122.820 -0.057 0.000 2.125 82 A HA 0.236 4.548 4.320 -0.013 0.000 0.219 82 A C 2.066 179.647 177.584 -0.005 0.000 1.156 82 A CA 0.988 53.011 52.037 -0.023 0.000 0.671 82 A CB -0.702 18.283 19.000 -0.024 0.000 0.794 82 A HN 0.605 nan 8.150 nan 0.000 0.459 83 L N -0.901 120.319 121.223 -0.004 0.000 2.591 83 L HA 0.131 4.464 4.340 -0.013 0.000 0.228 83 L C 1.385 178.306 176.870 0.085 0.000 1.133 83 L CA 0.096 54.962 54.840 0.044 0.000 0.880 83 L CB -0.061 42.048 42.059 0.083 0.000 1.033 83 L HN 0.341 nan 8.230 nan 0.000 0.450 84 L N -1.742 119.530 121.223 0.082 0.000 2.693 84 L HA 0.162 4.494 4.340 -0.013 0.000 0.235 84 L C 1.313 178.229 176.870 0.078 0.000 1.127 84 L CA -0.099 54.802 54.840 0.102 0.000 0.914 84 L CB 0.311 42.443 42.059 0.121 0.000 1.193 84 L HN 0.090 nan 8.230 nan 0.000 0.502 85 S N -0.415 115.319 115.700 0.057 0.000 2.573 85 S HA 0.011 4.474 4.470 -0.013 0.000 0.277 85 S C 1.495 176.139 174.600 0.074 0.000 1.346 85 S CA -0.164 58.066 58.200 0.051 0.000 1.034 85 S CB 1.221 64.441 63.200 0.033 0.000 0.879 85 S HN 0.227 nan 8.310 nan 0.000 0.528 86 S N 1.791 117.529 115.700 0.063 0.000 2.419 86 S HA -0.071 4.391 4.470 -0.013 0.000 0.233 86 S C 0.686 175.365 174.600 0.132 0.000 1.016 86 S CA 0.754 59.000 58.200 0.076 0.000 0.974 86 S CB -0.282 62.921 63.200 0.005 0.000 0.786 86 S HN 0.843 nan 8.310 nan 0.000 0.492 87 D N 1.453 121.903 120.400 0.083 0.000 2.277 87 D HA 0.117 4.750 4.640 -0.013 0.000 0.249 87 D C 0.964 177.266 176.300 0.004 0.000 1.134 87 D CA -0.283 53.759 54.000 0.070 0.000 0.863 87 D CB 0.860 41.693 40.800 0.056 0.000 1.143 87 D HN 0.315 nan 8.370 nan 0.000 0.458 88 I N 1.031 121.539 120.570 -0.105 0.000 3.684 88 I HA -0.014 4.148 4.170 -0.013 0.000 0.304 88 I C 1.360 177.267 176.117 -0.351 0.000 1.278 88 I CA -0.273 60.873 61.300 -0.255 0.000 1.272 88 I CB -0.076 37.678 38.000 -0.410 0.000 1.029 88 I HN 0.131 nan 8.210 nan 0.000 0.458 89 T N 2.103 116.505 114.554 -0.253 0.000 2.624 89 T HA -0.271 4.071 4.350 -0.013 0.000 0.268 89 T C 2.147 176.795 174.700 -0.087 0.000 1.041 89 T CA 2.370 64.413 62.100 -0.096 0.000 1.159 89 T CB -0.329 68.593 68.868 0.090 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 0.973 123.757 122.820 -0.060 0.000 1.902 90 A HA -0.092 4.220 4.320 -0.013 0.000 0.217 90 A C 2.652 180.198 177.584 -0.062 0.000 1.181 90 A CA 2.050 54.061 52.037 -0.042 0.000 0.623 90 A CB -0.901 18.087 19.000 -0.020 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.560 115.090 115.700 -0.084 0.000 2.356 91 S HA -0.124 4.338 4.470 -0.013 0.000 0.223 91 S C 1.933 176.442 174.600 -0.152 0.000 1.032 91 S CA 1.434 59.583 58.200 -0.084 0.000 1.005 91 S CB -0.437 62.712 63.200 -0.086 0.000 0.867 91 S HN 0.344 nan 8.310 nan 0.000 0.449 92 V N 2.981 122.751 119.914 -0.240 0.000 2.295 92 V HA -0.177 3.936 4.120 -0.013 0.000 0.246 92 V C 2.095 178.016 176.094 -0.288 0.000 1.049 92 V CA 1.638 63.741 62.300 -0.329 0.000 1.024 92 V CB -0.802 30.800 31.823 -0.368 0.000 0.648 92 V HN 0.420 nan 8.190 nan 0.000 0.447 93 N N -0.679 117.912 118.700 -0.183 0.000 2.166 93 N HA -0.170 4.562 4.740 -0.013 0.000 0.186 93 N C 1.817 177.249 175.510 -0.130 0.000 1.019 93 N CA 1.709 54.671 53.050 -0.146 0.000 0.856 93 N CB -0.850 37.594 38.487 -0.070 0.000 0.993 93 N HN 0.558 nan 8.380 nan 0.000 0.426 94 c N 0.872 119.411 118.600 -0.101 0.000 2.466 94 c HA 0.179 4.742 4.570 -0.013 0.000 0.278 94 c C 2.778 176.770 174.090 -0.163 0.000 1.288 94 c CA 0.881 57.158 56.329 -0.087 0.000 1.722 94 c CB -1.202 41.291 42.510 -0.028 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.519 123.271 122.820 -0.114 0.000 1.917 95 A HA -0.249 4.063 4.320 -0.013 0.000 0.219 95 A C 2.172 179.722 177.584 -0.057 0.000 1.182 95 A CA 2.109 54.158 52.037 0.021 0.000 0.633 95 A CB -0.640 18.317 19.000 -0.073 0.000 0.819 95 A HN 0.776 nan 8.150 nan 0.000 0.448 96 K N -0.263 119.971 120.400 -0.276 0.000 2.063 96 K HA -0.169 4.143 4.320 -0.013 0.000 0.208 96 K C 2.086 178.671 176.600 -0.025 0.000 1.048 96 K CA 1.787 57.871 56.287 -0.338 0.000 0.928 96 K CB -0.183 31.948 32.500 -0.614 0.000 0.713 96 K HN 0.500 nan 8.250 nan 0.000 0.442 97 K N 0.623 120.980 120.400 -0.072 0.000 2.057 97 K HA -0.076 4.236 4.320 -0.013 0.000 0.206 97 K C 2.149 178.665 176.600 -0.141 0.000 1.050 97 K CA 1.212 57.483 56.287 -0.028 0.000 0.935 97 K CB -0.168 32.339 32.500 0.012 0.000 0.715 97 K HN 0.098 nan 8.250 nan 0.000 0.439 98 I N 0.671 120.976 120.570 -0.441 0.000 2.127 98 I HA -0.261 3.901 4.170 -0.013 0.000 0.241 98 I C 2.361 178.316 176.117 -0.269 0.000 1.075 98 I CA 1.028 61.885 61.300 -0.739 0.000 1.334 98 I CB -0.331 37.014 38.000 -1.093 0.000 1.040 98 I HN -0.020 nan 8.210 nan 0.000 0.405 99 V N 0.077 120.002 119.914 0.019 0.000 2.913 99 V HA -0.169 3.944 4.120 -0.013 0.000 0.260 99 V C 1.922 178.106 176.094 0.151 0.000 1.098 99 V CA 1.941 64.338 62.300 0.163 0.000 1.121 99 V CB -0.160 31.924 31.823 0.434 0.000 0.714 99 V HN 0.381 nan 8.190 nan 0.000 0.487 100 S N -0.696 115.090 115.700 0.142 0.000 2.577 100 S HA 0.049 4.512 4.470 -0.013 0.000 0.219 100 S C 1.150 175.800 174.600 0.082 0.000 0.962 100 S CA 0.405 58.685 58.200 0.133 0.000 0.921 100 S CB 0.062 63.361 63.200 0.165 0.000 0.789 100 S HN 0.661 nan 8.310 nan 0.000 0.497 101 D N 0.840 121.273 120.400 0.055 0.000 2.340 101 D HA 0.229 4.861 4.640 -0.013 0.000 0.220 101 D C 1.479 177.797 176.300 0.031 0.000 1.039 101 D CA 0.889 54.928 54.000 0.065 0.000 0.866 101 D CB 0.027 40.894 40.800 0.112 0.000 0.913 101 D HN 0.444 nan 8.370 nan 0.000 0.523 102 G N -0.020 108.796 108.800 0.028 0.000 2.481 102 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.200 102 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.200 102 G C 1.021 175.934 174.900 0.022 0.000 1.012 102 G CA -0.143 44.971 45.100 0.022 0.000 0.676 102 G HN 0.228 nan 8.290 nan 0.000 0.488 103 N N 1.937 120.638 118.700 0.002 0.000 2.270 103 N HA 0.351 5.084 4.740 -0.013 0.000 0.198 103 N C 1.599 177.123 175.510 0.023 0.000 1.117 103 N CA 1.457 54.513 53.050 0.008 0.000 0.845 103 N CB 0.804 39.274 38.487 -0.028 0.000 0.980 103 N HN 1.267 nan 8.380 nan 0.000 0.486 104 G N 1.929 110.748 108.800 0.032 0.000 2.582 104 G HA2 -0.351 3.601 3.960 -0.013 0.000 0.288 104 G HA3 -0.351 3.601 3.960 -0.013 0.000 0.288 104 G C 0.764 175.529 174.900 -0.224 0.000 1.247 104 G CA 0.320 45.438 45.100 0.030 0.000 0.972 104 G HN 0.256 nan 8.290 nan 0.000 0.557 105 M N 1.551 120.744 119.600 -0.678 0.000 2.659 105 M HA 0.036 4.508 4.480 -0.013 0.000 0.243 105 M C 2.065 178.212 176.300 -0.255 0.000 1.111 105 M CA 0.437 55.198 55.300 -0.899 0.000 1.070 105 M CB -0.353 30.768 32.600 -2.465 0.000 1.525 105 M HN 0.481 nan 8.290 nan 0.000 0.517 106 N N 1.089 119.793 118.700 0.006 0.000 2.364 106 N HA -0.100 4.632 4.740 -0.013 0.000 0.183 106 N C 1.680 177.246 175.510 0.093 0.000 1.022 106 N CA 1.216 54.411 53.050 0.242 0.000 0.883 106 N CB -0.075 38.531 38.487 0.198 0.000 0.965 106 N HN 0.358 nan 8.380 nan 0.000 0.438 107 A N 0.683 123.444 122.820 -0.099 0.000 1.986 107 A HA -0.142 4.171 4.320 -0.013 0.000 0.220 107 A C 0.748 178.142 177.584 -0.317 0.000 1.171 107 A CA 0.716 52.565 52.037 -0.314 0.000 0.640 107 A CB -0.386 18.224 19.000 -0.651 0.000 0.811 107 A HN 0.325 nan 8.150 nan 0.000 0.451 108 W N 0.612 121.914 121.300 0.004 0.000 2.360 108 W HA 0.363 5.016 4.660 -0.012 0.000 0.344 108 W C 0.724 177.329 176.519 0.142 0.000 1.025 108 W CA -0.802 56.583 57.345 0.067 0.000 1.480 108 W CB 0.567 30.043 29.460 0.026 0.000 1.350 108 W HN 0.039 nan 8.180 nan 0.000 0.382 109 V N 3.633 123.692 119.914 0.242 0.000 2.324 109 V HA -0.358 3.755 4.120 -0.013 0.000 0.250 109 V C 2.339 178.538 176.094 0.175 0.000 1.060 109 V CA 2.662 65.070 62.300 0.180 0.000 1.042 109 V CB -1.037 30.857 31.823 0.118 0.000 0.650 109 V HN 0.656 nan 8.190 nan 0.000 0.450 110 A N -1.161 121.782 122.820 0.205 0.000 1.972 110 A HA -0.265 4.047 4.320 -0.013 0.000 0.219 110 A C 1.930 179.605 177.584 0.152 0.000 1.169 110 A CA 1.766 53.887 52.037 0.140 0.000 0.635 110 A CB -0.831 18.270 19.000 0.168 0.000 0.810 110 A HN 0.755 nan 8.150 nan 0.000 0.446 111 W N 0.606 121.958 121.300 0.087 0.000 2.355 111 W HA -0.166 4.486 4.660 -0.014 0.000 0.309 111 W C 2.395 178.929 176.519 0.025 0.000 1.206 111 W CA 1.996 59.358 57.345 0.027 0.000 1.284 111 W CB -0.178 29.266 29.460 -0.026 0.000 1.145 111 W HN 0.270 nan 8.180 nan 0.000 0.502 112 R N 0.205 120.788 120.500 0.139 0.000 2.096 112 R HA -0.177 4.156 4.340 -0.013 0.000 0.235 112 R C 1.644 177.820 176.300 -0.206 0.000 1.127 112 R CA 1.802 57.846 56.100 -0.092 0.000 0.968 112 R CB -0.601 29.779 30.300 0.135 0.000 0.861 112 R HN 0.187 nan 8.270 nan 0.000 0.440 113 N N -0.007 118.620 118.700 -0.121 0.000 2.446 113 N HA -0.026 4.706 4.740 -0.013 0.000 0.179 113 N C 0.939 176.326 175.510 -0.204 0.000 1.054 113 N CA 0.841 53.809 53.050 -0.137 0.000 0.905 113 N CB 0.297 38.731 38.487 -0.087 0.000 0.973 113 N HN 0.289 nan 8.380 nan 0.000 0.448 114 R N -1.926 118.422 120.500 -0.254 0.000 2.568 114 R HA 0.316 4.648 4.340 -0.013 0.000 0.254 114 R C 0.930 177.128 176.300 -0.171 0.000 0.925 114 R CA 0.039 55.955 56.100 -0.306 0.000 1.025 114 R CB 0.521 30.446 30.300 -0.625 0.000 1.428 114 R HN 0.105 nan 8.270 nan 0.000 0.573 115 c N 0.593 119.028 118.600 -0.275 0.000 2.553 115 c HA 0.199 4.762 4.570 -0.013 0.000 0.447 115 c C 0.960 174.763 174.090 -0.478 0.000 1.351 115 c CA -0.419 55.757 56.329 -0.256 0.000 2.354 115 c CB 0.183 42.520 42.510 -0.288 0.000 2.905 115 c HN 0.240 nan 8.230 nan 0.000 0.554 116 K N 1.254 121.064 120.400 -0.985 0.000 2.472 116 K HA 0.303 4.615 4.320 -0.013 0.000 0.280 116 K C 1.182 177.561 176.600 -0.368 0.000 1.028 116 K CA 1.281 56.991 56.287 -0.961 0.000 1.045 116 K CB -0.129 31.638 32.500 -1.223 0.000 0.902 116 K HN 0.632 nan 8.250 nan 0.000 0.478 117 G N 2.481 111.175 108.800 -0.178 0.000 2.205 117 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.261 117 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.261 117 G C 0.294 175.172 174.900 -0.036 0.000 0.980 117 G CA 0.786 45.842 45.100 -0.074 0.000 0.632 117 G HN 0.874 nan 8.290 nan 0.000 0.533 118 T N -2.017 112.518 114.554 -0.032 0.000 2.810 118 T HA 0.515 4.857 4.350 -0.013 0.000 0.277 118 T C 0.024 174.764 174.700 0.067 0.000 0.973 118 T CA 0.317 62.432 62.100 0.024 0.000 0.949 118 T CB 1.681 70.584 68.868 0.059 0.000 1.075 118 T HN 0.052 nan 8.240 nan 0.000 0.537 119 D N 1.034 121.477 120.400 0.072 0.000 2.508 119 D HA 0.135 4.767 4.640 -0.013 0.000 0.224 119 D C 1.547 177.926 176.300 0.133 0.000 1.171 119 D CA -0.470 53.573 54.000 0.072 0.000 1.006 119 D CB -0.223 40.592 40.800 0.024 0.000 1.073 119 D HN 0.503 nan 8.370 nan 0.000 0.513 120 V N 1.350 121.387 119.914 0.205 0.000 2.809 120 V HA -0.152 3.960 4.120 -0.013 0.000 0.256 120 V C 2.007 178.292 176.094 0.318 0.000 1.080 120 V CA 1.075 63.594 62.300 0.365 0.000 1.102 120 V CB -0.711 31.301 31.823 0.316 0.000 0.705 120 V HN 0.412 nan 8.190 nan 0.000 0.475 121 Q N 0.593 120.498 119.800 0.176 0.000 2.291 121 Q HA -0.110 4.223 4.340 -0.013 0.000 0.206 121 Q C 2.219 178.273 176.000 0.089 0.000 0.976 121 Q CA 1.498 57.380 55.803 0.132 0.000 0.875 121 Q CB -0.310 28.478 28.738 0.084 0.000 0.927 121 Q HN 0.793 nan 8.270 nan 0.000 0.450 122 A N -0.416 122.414 122.820 0.017 0.000 2.019 122 A HA -0.174 4.139 4.320 -0.013 0.000 0.219 122 A C 1.269 178.758 177.584 -0.158 0.000 1.164 122 A CA 0.928 52.891 52.037 -0.125 0.000 0.644 122 A CB -0.883 17.962 19.000 -0.258 0.000 0.805 122 A HN 0.624 nan 8.150 nan 0.000 0.449 123 W N 0.087 121.421 121.300 0.056 0.000 2.595 123 W HA 0.064 4.715 4.660 -0.015 0.000 0.257 123 W C 1.750 178.293 176.519 0.041 0.000 1.267 123 W CA 0.887 58.267 57.345 0.060 0.000 1.300 123 W CB -0.117 29.389 29.460 0.078 0.000 1.120 123 W HN 0.508 nan 8.180 nan 0.000 0.618 124 I N -0.448 120.250 120.570 0.213 0.000 4.082 124 I HA 0.321 4.484 4.170 -0.013 0.000 0.337 124 I C 0.592 176.752 176.117 0.071 0.000 1.352 124 I CA -0.674 60.705 61.300 0.130 0.000 1.097 124 I CB -0.331 37.742 38.000 0.122 0.000 1.048 124 I HN -0.309 nan 8.210 nan 0.000 0.393 125 R N 2.342 122.870 120.500 0.047 0.000 2.538 125 R HA 0.465 4.798 4.340 -0.013 0.000 0.282 125 R C 0.941 177.249 176.300 0.013 0.000 1.009 125 R CA 0.576 56.687 56.100 0.018 0.000 1.063 125 R CB -0.648 29.648 30.300 -0.008 0.000 0.945 125 R HN 0.448 nan 8.270 nan 0.000 0.414 126 G N 0.902 109.710 108.800 0.013 0.000 2.199 126 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.254 126 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.254 126 G C 0.004 174.912 174.900 0.014 0.000 0.982 126 G CA 0.041 45.147 45.100 0.010 0.000 0.632 126 G HN 0.801 nan 8.290 nan 0.000 0.529 127 c N 1.167 119.780 118.600 0.021 0.000 2.435 127 c HA 0.613 5.175 4.570 -0.013 0.000 0.375 127 c C 1.190 175.291 174.090 0.018 0.000 1.281 127 c CA -0.733 55.608 56.329 0.020 0.000 1.963 127 c CB 0.670 43.195 42.510 0.025 0.000 2.490 127 c HN 0.562 nan 8.230 nan 0.000 0.557 128 R N 3.258 123.766 120.500 0.014 0.000 2.309 128 R HA 0.304 4.636 4.340 -0.013 0.000 0.331 128 R C -0.290 176.018 176.300 0.013 0.000 1.116 128 R CA -0.272 55.835 56.100 0.012 0.000 0.970 128 R CB -0.116 30.190 30.300 0.009 0.000 1.024 128 R HN 0.571 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502