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 2z3i_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAQLVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVWEG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 L N 1.132 122.356 121.223 0.001 0.000 2.595 3 L HA 0.498 4.838 4.340 -0.000 0.000 0.259 3 L C -0.085 176.784 176.870 -0.001 0.000 1.033 3 L CA 0.104 54.944 54.840 0.000 0.000 0.901 3 L CB 0.835 42.894 42.059 0.000 0.000 1.151 3 L HN 0.676 nan 8.230 nan 0.000 0.453 4 S N 1.345 117.045 115.700 -0.001 0.000 2.576 4 S HA 0.098 4.568 4.470 -0.000 0.000 0.272 4 S C 0.996 175.594 174.600 -0.003 0.000 1.352 4 S CA 0.249 58.448 58.200 -0.002 0.000 1.021 4 S CB 1.127 64.326 63.200 -0.001 0.000 0.887 4 S HN 0.669 nan 8.310 nan 0.000 0.542 5 Q N 0.960 120.757 119.800 -0.005 0.000 2.124 5 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 5 Q C 1.676 177.671 176.000 -0.009 0.000 0.977 5 Q CA 2.219 58.018 55.803 -0.007 0.000 0.850 5 Q CB -0.526 28.207 28.738 -0.007 0.000 0.901 5 Q HN 0.897 nan 8.270 nan 0.000 0.429 6 E N 0.236 120.431 120.200 -0.008 0.000 2.051 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 6 E C 1.930 178.524 176.600 -0.009 0.000 0.991 6 E CA 1.526 57.920 56.400 -0.010 0.000 0.799 6 E CB -0.099 29.597 29.700 -0.007 0.000 0.748 6 E HN 0.503 nan 8.360 nan 0.000 0.449 7 E N 0.102 120.299 120.200 -0.005 0.000 2.031 7 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 7 E C 2.134 178.732 176.600 -0.004 0.000 0.994 7 E CA 1.283 57.681 56.400 -0.003 0.000 0.800 7 E CB -0.200 29.500 29.700 -0.001 0.000 0.752 7 E HN 0.093 nan 8.360 nan 0.000 0.447 8 S N -0.174 115.523 115.700 -0.005 0.000 2.370 8 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 8 S C 2.058 176.654 174.600 -0.008 0.000 1.033 8 S CA 1.903 60.100 58.200 -0.005 0.000 1.011 8 S CB -0.388 62.809 63.200 -0.005 0.000 0.852 8 S HN 0.236 nan 8.310 nan 0.000 0.457 9 T N 2.655 117.202 114.554 -0.011 0.000 2.708 9 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 9 T C 1.769 176.458 174.700 -0.018 0.000 1.037 9 T CA 1.298 63.388 62.100 -0.017 0.000 1.146 9 T CB -0.397 68.458 68.868 -0.022 0.000 0.865 9 T HN 0.292 nan 8.240 nan 0.000 0.435 10 L N 0.212 121.425 121.223 -0.016 0.000 2.017 10 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 10 L C 2.469 179.334 176.870 -0.007 0.000 1.073 10 L CA 1.391 56.223 54.840 -0.014 0.000 0.745 10 L CB -0.507 41.546 42.059 -0.009 0.000 0.894 10 L HN 0.288 nan 8.230 nan 0.000 0.432 11 I N -0.153 120.415 120.570 -0.004 0.000 2.208 11 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 11 I C 2.582 178.698 176.117 -0.002 0.000 1.097 11 I CA 1.427 62.727 61.300 -0.000 0.000 1.363 11 I CB -0.207 37.793 38.000 0.001 0.000 1.051 11 I HN 0.289 nan 8.210 nan 0.000 0.413 12 E N 1.145 121.342 120.200 -0.005 0.000 2.072 12 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 12 E C 2.276 178.871 176.600 -0.008 0.000 0.985 12 E CA 1.310 57.707 56.400 -0.006 0.000 0.801 12 E CB -0.036 29.659 29.700 -0.009 0.000 0.750 12 E HN 0.161 nan 8.360 nan 0.000 0.452 13 R N 0.391 120.883 120.500 -0.013 0.000 2.073 13 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 13 R C 2.328 178.624 176.300 -0.007 0.000 1.134 13 R CA 1.419 57.509 56.100 -0.016 0.000 0.952 13 R CB -1.241 29.042 30.300 -0.028 0.000 0.850 13 R HN 0.357 nan 8.270 nan 0.000 0.433 14 A N 0.347 123.166 122.820 -0.001 0.000 1.898 14 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 14 A C 2.272 179.862 177.584 0.009 0.000 1.181 14 A CA 1.953 53.995 52.037 0.008 0.000 0.620 14 A CB -0.735 18.272 19.000 0.012 0.000 0.819 14 A HN 0.320 nan 8.150 nan 0.000 0.442 15 T N 0.332 114.890 114.554 0.007 0.000 2.737 15 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 15 T C 2.265 176.969 174.700 0.006 0.000 1.038 15 T CA 1.565 63.670 62.100 0.008 0.000 1.144 15 T CB -0.490 68.381 68.868 0.005 0.000 0.866 15 T HN 0.590 nan 8.240 nan 0.000 0.434 16 A N 1.501 124.322 122.820 0.002 0.000 1.883 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 16 A C 2.554 180.140 177.584 0.002 0.000 1.186 16 A CA 2.271 54.308 52.037 -0.000 0.000 0.624 16 A CB -1.402 17.595 19.000 -0.005 0.000 0.822 16 A HN 0.491 nan 8.150 nan 0.000 0.444 17 T N -0.064 114.492 114.554 0.003 0.000 2.652 17 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 17 T C 1.841 176.548 174.700 0.011 0.000 1.039 17 T CA 1.721 63.824 62.100 0.005 0.000 1.153 17 T CB -0.359 68.513 68.868 0.007 0.000 0.863 17 T HN 0.377 nan 8.240 nan 0.000 0.428 18 I N 1.940 122.521 120.570 0.018 0.000 2.315 18 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 18 I C 1.624 177.755 176.117 0.025 0.000 1.117 18 I CA 1.168 62.485 61.300 0.028 0.000 1.404 18 I CB -0.444 37.577 38.000 0.034 0.000 1.071 18 I HN 0.051 nan 8.210 nan 0.000 0.419 19 N N 0.114 118.824 118.700 0.017 0.000 2.453 19 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 19 N C 1.897 177.415 175.510 0.012 0.000 1.041 19 N CA 1.200 54.259 53.050 0.014 0.000 0.900 19 N CB -0.396 38.097 38.487 0.010 0.000 0.961 19 N HN 0.545 nan 8.380 nan 0.000 0.443 20 S N -0.115 115.591 115.700 0.010 0.000 2.558 20 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 20 S C 0.855 175.460 174.600 0.008 0.000 0.975 20 S CA -0.463 57.740 58.200 0.006 0.000 0.912 20 S CB -0.442 62.759 63.200 0.001 0.000 0.776 20 S HN 0.367 nan 8.310 nan 0.000 0.526 21 I N -1.315 119.265 120.570 0.015 0.000 2.750 21 I HA 0.682 4.852 4.170 -0.000 0.000 0.308 21 I C -2.982 173.156 176.117 0.035 0.000 1.016 21 I CA -3.030 58.282 61.300 0.020 0.000 1.098 21 I CB 0.692 38.703 38.000 0.019 0.000 1.279 21 I HN -0.232 nan 8.210 nan 0.000 0.454 22 P HA 0.211 nan 4.420 nan 0.000 0.266 22 P C -0.448 176.888 177.300 0.060 0.000 1.195 22 P CA 0.117 63.245 63.100 0.047 0.000 0.768 22 P CB 0.359 32.092 31.700 0.054 0.000 0.838 23 I N 1.564 122.160 120.570 0.043 0.000 2.752 23 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 23 I C 0.916 177.059 176.117 0.043 0.000 1.197 23 I CA 1.141 62.464 61.300 0.039 0.000 1.432 23 I CB 0.071 38.084 38.000 0.021 0.000 1.359 23 I HN 0.280 nan 8.210 nan 0.000 0.571 24 S N 4.529 120.255 115.700 0.045 0.000 2.536 24 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 24 S C 0.336 174.917 174.600 -0.031 0.000 1.134 24 S CA -0.731 57.483 58.200 0.024 0.000 0.897 24 S CB 1.501 64.764 63.200 0.105 0.000 1.094 24 S HN 0.687 nan 8.310 nan 0.000 0.473 25 E N 1.702 121.849 120.200 -0.090 0.000 2.371 25 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 25 E C 0.259 176.736 176.600 -0.205 0.000 1.012 25 E CA 0.555 56.867 56.400 -0.147 0.000 0.860 25 E CB 0.161 29.756 29.700 -0.175 0.000 0.811 25 E HN 0.586 nan 8.360 nan 0.000 0.502 26 D N -0.393 119.844 120.400 -0.272 0.000 2.240 26 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 26 D C -0.067 175.975 176.300 -0.429 0.000 0.963 26 D CA 0.855 54.594 54.000 -0.435 0.000 0.863 26 D CB 0.330 40.630 40.800 -0.834 0.000 0.973 26 D HN 0.222 nan 8.370 nan 0.000 0.501 27 Y N 0.256 120.594 120.300 0.063 0.000 2.594 27 Y HA 0.240 4.790 4.550 0.000 0.000 0.338 27 Y C 0.648 176.573 175.900 0.041 0.000 1.019 27 Y CA -0.617 57.517 58.100 0.057 0.000 1.306 27 Y CB 1.382 39.868 38.460 0.044 0.000 1.094 27 Y HN -0.186 nan 8.280 nan 0.000 0.534 28 S N -0.483 115.309 115.700 0.153 0.000 2.733 28 S HA 0.368 4.838 4.470 -0.000 0.000 0.247 28 S C -0.318 174.330 174.600 0.080 0.000 1.043 28 S CA -0.194 58.060 58.200 0.089 0.000 1.066 28 S CB 0.396 63.622 63.200 0.044 0.000 1.045 28 S HN 0.173 nan 8.310 nan 0.000 0.586 29 V N 1.519 121.491 119.914 0.096 0.000 2.841 29 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 29 V C -0.243 175.895 176.094 0.072 0.000 1.090 29 V CA -0.463 61.881 62.300 0.074 0.000 0.930 29 V CB 1.530 33.396 31.823 0.071 0.000 1.014 29 V HN 0.541 nan 8.190 nan 0.000 0.425 30 A N 2.469 125.321 122.820 0.053 0.000 2.350 30 A HA 0.972 5.292 4.320 -0.000 0.000 0.318 30 A C -0.376 177.231 177.584 0.038 0.000 1.132 30 A CA -0.548 51.517 52.037 0.045 0.000 0.811 30 A CB 2.052 21.072 19.000 0.034 0.000 1.313 30 A HN 0.885 nan 8.150 nan 0.000 0.454 31 S N -1.056 114.666 115.700 0.037 0.000 2.569 31 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 31 S C -0.871 173.750 174.600 0.034 0.000 1.111 31 S CA 0.166 58.386 58.200 0.034 0.000 0.887 31 S CB 1.638 64.860 63.200 0.038 0.000 1.095 31 S HN 2.120 nan 8.310 nan 0.000 0.476 32 A N 1.614 124.451 122.820 0.028 0.000 2.449 32 A HA 0.946 5.266 4.320 -0.000 0.000 0.302 32 A C -0.727 176.874 177.584 0.028 0.000 1.048 32 A CA -0.343 51.710 52.037 0.027 0.000 0.708 32 A CB 1.473 20.475 19.000 0.004 0.000 1.274 32 A HN 1.485 nan 8.150 nan 0.000 0.410 33 A N 0.968 123.817 122.820 0.048 0.000 2.475 33 A HA 0.742 5.062 4.320 -0.000 0.000 0.301 33 A C -1.367 176.246 177.584 0.048 0.000 1.059 33 A CA -0.487 51.576 52.037 0.043 0.000 0.710 33 A CB 1.309 20.335 19.000 0.043 0.000 1.288 33 A HN 1.710 nan 8.150 nan 0.000 0.408 34 L N 2.086 123.321 121.223 0.019 0.000 2.307 34 L HA 0.689 5.029 4.340 -0.000 0.000 0.282 34 L C 0.518 177.415 176.870 0.045 0.000 1.051 34 L CA 0.262 55.108 54.840 0.011 0.000 0.804 34 L CB 1.545 43.599 42.059 -0.008 0.000 1.197 34 L HN 0.826 nan 8.230 nan 0.000 0.431 35 S N 1.612 117.364 115.700 0.088 0.000 2.651 35 S HA 0.377 4.847 4.470 -0.000 0.000 0.291 35 S C 1.005 175.644 174.600 0.065 0.000 1.141 35 S CA -0.053 58.217 58.200 0.117 0.000 1.027 35 S CB 1.328 64.691 63.200 0.272 0.000 1.043 35 S HN 0.785 nan 8.310 nan 0.000 0.530 36 S N 0.015 115.749 115.700 0.057 0.000 2.474 36 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 36 S C 0.875 175.500 174.600 0.042 0.000 0.997 36 S CA 0.883 59.107 58.200 0.041 0.000 0.949 36 S CB -0.793 62.430 63.200 0.040 0.000 0.766 36 S HN 0.900 nan 8.310 nan 0.000 0.517 37 D N 0.651 121.086 120.400 0.060 0.000 2.325 37 D HA 0.283 4.923 4.640 -0.000 0.000 0.225 37 D C 1.101 177.424 176.300 0.039 0.000 1.096 37 D CA 0.270 54.301 54.000 0.053 0.000 0.844 37 D CB -0.689 40.151 40.800 0.066 0.000 0.925 37 D HN 0.528 nan 8.370 nan 0.000 0.513 38 G N 0.322 109.136 108.800 0.024 0.000 2.248 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 38 G C -0.103 174.769 174.900 -0.047 0.000 1.085 38 G CA -0.244 44.851 45.100 -0.009 0.000 0.845 38 G HN 0.480 nan 8.290 nan 0.000 0.494 39 R N -1.309 119.145 120.500 -0.076 0.000 2.888 39 R HA 0.822 5.162 4.340 -0.000 0.000 0.264 39 R C -0.339 175.730 176.300 -0.384 0.000 1.045 39 R CA -1.025 54.916 56.100 -0.266 0.000 0.962 39 R CB 1.710 31.820 30.300 -0.317 0.000 1.210 39 R HN 0.190 nan 8.270 nan 0.000 0.479 40 I N 1.594 121.804 120.570 -0.601 0.000 2.498 40 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 40 I C -1.151 174.509 176.117 -0.762 0.000 1.032 40 I CA -0.596 60.423 61.300 -0.468 0.000 1.073 40 I CB 1.591 39.455 38.000 -0.228 0.000 1.251 40 I HN 0.337 nan 8.210 nan 0.000 0.426 41 F N 3.093 123.030 119.950 -0.022 0.000 2.495 41 F HA 0.580 5.107 4.527 -0.000 0.000 0.327 41 F C 0.597 176.387 175.800 -0.017 0.000 1.103 41 F CA -0.557 57.432 58.000 -0.018 0.000 0.949 41 F CB 2.283 41.271 39.000 -0.020 0.000 1.142 41 F HN 0.378 nan 8.300 nan 0.000 0.457 42 T N -0.593 114.046 114.554 0.141 0.000 2.926 42 T HA 0.987 5.337 4.350 -0.000 0.000 0.289 42 T C -0.356 174.389 174.700 0.074 0.000 1.054 42 T CA -0.917 61.227 62.100 0.074 0.000 1.015 42 T CB 2.013 70.898 68.868 0.028 0.000 1.167 42 T HN 1.022 nan 8.240 nan 0.000 0.526 43 G N -0.552 108.277 108.800 0.048 0.000 2.489 43 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 43 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 43 G C -1.220 173.701 174.900 0.035 0.000 1.487 43 G CA -0.195 44.927 45.100 0.037 0.000 0.795 43 G HN 1.675 nan 8.290 nan 0.000 0.513 44 V N -1.078 118.855 119.914 0.032 0.000 2.914 44 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 44 V C 0.100 176.254 176.094 0.101 0.000 1.084 44 V CA -1.093 61.245 62.300 0.063 0.000 0.963 44 V CB 1.813 33.671 31.823 0.058 0.000 1.025 44 V HN 1.151 nan 8.190 nan 0.000 0.432 45 N N 1.751 120.533 118.700 0.137 0.000 2.326 45 N HA 0.250 4.990 4.740 -0.000 0.000 0.239 45 N C -0.705 174.959 175.510 0.257 0.000 1.301 45 N CA -0.184 52.958 53.050 0.152 0.000 0.909 45 N CB 1.618 40.187 38.487 0.136 0.000 1.156 45 N HN 0.677 nan 8.380 nan 0.000 0.462 46 V N 1.508 121.545 119.914 0.204 0.000 2.357 46 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 46 V C -0.945 175.234 176.094 0.142 0.000 1.015 46 V CA -0.835 61.613 62.300 0.248 0.000 0.827 46 V CB -0.051 31.893 31.823 0.202 0.000 1.018 46 V HN 0.653 nan 8.190 nan 0.000 0.432 47 Y N 5.042 125.351 120.300 0.015 0.000 2.442 47 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 47 Y C 0.157 176.109 175.900 0.085 0.000 1.129 47 Y CA 0.664 58.773 58.100 0.016 0.000 1.365 47 Y CB 0.185 38.622 38.460 -0.038 0.000 1.233 47 Y HN 0.700 nan 8.280 nan 0.000 0.529 48 H N 6.538 125.314 119.070 -0.490 0.000 3.079 48 H HA 0.045 4.601 4.556 0.000 0.000 0.356 48 H C -0.093 174.997 175.328 -0.397 0.000 1.221 48 H CA -0.502 55.384 56.048 -0.271 0.000 1.185 48 H CB 0.859 30.493 29.762 -0.212 0.000 1.882 48 H HN 0.706 nan 8.280 nan 0.000 0.543 49 F N 1.871 121.472 119.950 -0.581 0.000 2.333 49 F HA -0.076 4.451 4.527 0.000 0.000 0.300 49 F C 1.802 177.525 175.800 -0.129 0.000 1.083 49 F CA 1.246 59.064 58.000 -0.303 0.000 1.395 49 F CB -0.522 38.339 39.000 -0.231 0.000 1.056 49 F HN 0.371 nan 8.300 nan 0.000 0.529 50 T N -2.767 111.403 114.554 -0.640 0.000 3.148 50 T HA 0.411 4.761 4.350 -0.000 0.000 0.253 50 T C 1.370 175.965 174.700 -0.175 0.000 1.134 50 T CA 0.329 62.212 62.100 -0.362 0.000 1.051 50 T CB -0.454 68.196 68.868 -0.364 0.000 0.959 50 T HN 1.042 nan 8.240 nan 0.000 0.525 51 G N 0.495 109.193 108.800 -0.170 0.000 2.309 51 G HA2 0.111 4.071 3.960 -0.000 0.000 0.183 51 G HA3 0.111 4.071 3.960 -0.000 0.000 0.183 51 G C 0.258 175.079 174.900 -0.132 0.000 1.063 51 G CA -0.492 44.521 45.100 -0.146 0.000 0.768 51 G HN 0.872 nan 8.290 nan 0.000 0.490 52 G N 0.734 109.454 108.800 -0.133 0.000 2.391 52 G HA2 0.464 4.424 3.960 -0.000 0.000 0.234 52 G HA3 0.464 4.424 3.960 -0.000 0.000 0.234 52 G C -1.132 173.724 174.900 -0.073 0.000 1.284 52 G CA -0.032 45.018 45.100 -0.083 0.000 0.873 52 G HN 0.356 nan 8.290 nan 0.000 0.549 53 P HA 0.123 nan 4.420 nan 0.000 0.268 53 P C 0.401 177.704 177.300 0.005 0.000 1.205 53 P CA -0.431 62.656 63.100 -0.021 0.000 0.771 53 P CB 0.693 32.387 31.700 -0.009 0.000 0.858 54 C N 2.033 121.334 119.300 0.003 0.000 2.705 54 C HA 0.213 4.673 4.460 -0.000 0.000 0.382 54 C C 2.553 177.567 174.990 0.040 0.000 1.322 54 C CA 0.592 59.627 59.018 0.028 0.000 2.290 54 C CB -0.341 27.412 27.740 0.022 0.000 2.650 54 C HN 0.758 nan 8.230 nan 0.000 0.695 55 A N 0.971 123.824 122.820 0.054 0.000 1.903 55 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 55 A C 1.969 179.578 177.584 0.041 0.000 1.191 55 A CA 2.215 54.284 52.037 0.053 0.000 0.638 55 A CB -0.673 18.360 19.000 0.056 0.000 0.823 55 A HN 0.955 nan 8.150 nan 0.000 0.451 56 Q N -0.170 119.651 119.800 0.036 0.000 2.181 56 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 56 Q C 1.956 177.974 176.000 0.030 0.000 0.980 56 Q CA 1.505 57.328 55.803 0.032 0.000 0.862 56 Q CB -0.417 28.340 28.738 0.030 0.000 0.905 56 Q HN 0.728 nan 8.270 nan 0.000 0.429 57 L N -0.795 120.441 121.223 0.022 0.000 2.156 57 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 57 L C 2.064 178.941 176.870 0.011 0.000 1.095 57 L CA 0.437 55.285 54.840 0.014 0.000 0.770 57 L CB -0.390 41.667 42.059 -0.002 0.000 0.914 57 L HN 0.103 nan 8.230 nan 0.000 0.439 58 V N -0.476 119.449 119.914 0.018 0.000 2.343 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 58 V C 2.502 178.607 176.094 0.019 0.000 1.051 58 V CA 1.354 63.664 62.300 0.016 0.000 1.036 58 V CB -0.191 31.648 31.823 0.027 0.000 0.654 58 V HN 0.179 nan 8.190 nan 0.000 0.451 59 V N -0.081 119.852 119.914 0.032 0.000 2.332 59 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 59 V C 2.329 178.429 176.094 0.010 0.000 1.055 59 V CA 2.021 64.349 62.300 0.047 0.000 1.038 59 V CB -0.512 31.347 31.823 0.060 0.000 0.651 59 V HN 0.451 nan 8.190 nan 0.000 0.450 60 L N 0.117 121.347 121.223 0.013 0.000 2.046 60 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 60 L C 2.609 179.466 176.870 -0.023 0.000 1.077 60 L CA 1.891 56.743 54.840 0.021 0.000 0.747 60 L CB -1.249 40.854 42.059 0.073 0.000 0.896 60 L HN 0.496 nan 8.230 nan 0.000 0.432 61 G N -0.997 107.786 108.800 -0.027 0.000 2.421 61 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 61 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 61 G C 1.585 176.438 174.900 -0.077 0.000 1.143 61 G CA 1.025 46.098 45.100 -0.045 0.000 0.784 61 G HN 0.267 nan 8.290 nan 0.000 0.541 62 T N 1.513 116.021 114.554 -0.076 0.000 2.812 62 T HA 0.108 4.458 4.350 -0.000 0.000 0.264 62 T C 2.852 177.357 174.700 -0.325 0.000 1.042 62 T CA 1.260 63.308 62.100 -0.086 0.000 1.140 62 T CB -0.293 68.593 68.868 0.029 0.000 0.870 62 T HN 0.335 nan 8.240 nan 0.000 0.445 63 A N 1.699 124.208 122.820 -0.517 0.000 1.883 63 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 63 A C 2.658 179.904 177.584 -0.563 0.000 1.186 63 A CA 1.947 53.356 52.037 -1.047 0.000 0.624 63 A CB -1.220 17.422 19.000 -0.597 0.000 0.822 63 A HN 0.498 nan 8.150 nan 0.000 0.444 64 A N -0.193 122.468 122.820 -0.264 0.000 1.940 64 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 64 A C 2.473 179.974 177.584 -0.139 0.000 1.176 64 A CA 2.171 54.120 52.037 -0.147 0.000 0.631 64 A CB -1.012 17.942 19.000 -0.077 0.000 0.814 64 A HN 1.162 nan 8.150 nan 0.000 0.446 65 A N -0.636 122.099 122.820 -0.143 0.000 2.019 65 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 65 A C 2.103 179.640 177.584 -0.077 0.000 1.164 65 A CA 1.748 53.732 52.037 -0.088 0.000 0.644 65 A CB -0.580 18.384 19.000 -0.060 0.000 0.805 65 A HN 1.132 nan 8.150 nan 0.000 0.449 66 A N -1.860 120.877 122.820 -0.140 0.000 2.345 66 A HA 0.558 4.878 4.320 -0.000 0.000 0.225 66 A C 1.256 178.811 177.584 -0.049 0.000 1.243 66 A CA 0.937 52.940 52.037 -0.058 0.000 0.875 66 A CB -0.884 18.120 19.000 0.006 0.000 0.929 66 A HN 1.947 nan 8.150 nan 0.000 0.502 67 A N -1.545 121.227 122.820 -0.081 0.000 2.745 67 A HA -0.079 4.241 4.320 -0.000 0.000 0.296 67 A C 1.576 179.140 177.584 -0.032 0.000 1.500 67 A CA 1.234 53.245 52.037 -0.044 0.000 0.766 67 A CB -2.009 16.986 19.000 -0.007 0.000 1.030 67 A HN 1.868 nan 8.150 nan 0.000 0.489 68 A N -0.802 121.951 122.820 -0.111 0.000 2.067 68 A HA 0.416 4.736 4.320 -0.000 0.000 0.219 68 A C 2.691 180.293 177.584 0.030 0.000 1.158 68 A CA 1.921 53.929 52.037 -0.049 0.000 0.661 68 A CB -0.870 17.946 19.000 -0.307 0.000 0.801 68 A HN 2.905 nan 8.150 nan 0.000 0.452 69 G N 0.157 108.972 108.800 0.025 0.000 2.583 69 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 69 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 69 G C -0.128 174.857 174.900 0.141 0.000 1.203 69 G CA 0.091 45.234 45.100 0.072 0.000 0.987 69 G HN 0.612 nan 8.290 nan 0.000 0.554 70 N N 1.317 120.094 118.700 0.127 0.000 2.468 70 N HA 0.344 5.084 4.740 -0.000 0.000 0.265 70 N C 0.251 175.777 175.510 0.027 0.000 1.199 70 N CA 0.257 53.398 53.050 0.151 0.000 0.928 70 N CB 0.630 39.184 38.487 0.113 0.000 1.059 70 N HN 0.500 nan 8.380 nan 0.000 0.467 71 L N 1.342 122.464 121.223 -0.169 0.000 2.307 71 L HA 0.292 4.632 4.340 -0.000 0.000 0.282 71 L C 1.742 178.546 176.870 -0.110 0.000 1.051 71 L CA -0.400 54.303 54.840 -0.228 0.000 0.804 71 L CB 1.324 43.084 42.059 -0.498 0.000 1.197 71 L HN 0.620 nan 8.230 nan 0.000 0.431 72 T N -2.588 111.940 114.554 -0.044 0.000 3.000 72 T HA 0.110 4.460 4.350 -0.000 0.000 0.248 72 T C 0.331 175.024 174.700 -0.010 0.000 1.034 72 T CA -0.183 61.911 62.100 -0.011 0.000 1.060 72 T CB 0.290 69.161 68.868 0.004 0.000 0.983 72 T HN 0.521 nan 8.240 nan 0.000 0.482 73 C N 0.238 119.528 119.300 -0.018 0.000 3.082 73 C HA 0.834 5.294 4.460 -0.000 0.000 0.324 73 C C -1.708 173.276 174.990 -0.010 0.000 1.210 73 C CA -1.132 57.881 59.018 -0.009 0.000 1.366 73 C CB 1.012 28.750 27.740 -0.002 0.000 1.756 73 C HN 0.688 nan 8.230 nan 0.000 0.485 74 I N 4.133 124.702 120.570 -0.003 0.000 2.827 74 I HA 0.802 4.972 4.170 -0.000 0.000 0.298 74 I C -1.359 174.764 176.117 0.010 0.000 1.235 74 I CA -0.368 60.933 61.300 0.003 0.000 1.021 74 I CB 1.988 39.988 38.000 -0.000 0.000 1.259 74 I HN 0.599 nan 8.210 nan 0.000 0.427 75 V N 6.188 126.110 119.914 0.013 0.000 3.007 75 V HA 0.948 5.068 4.120 -0.000 0.000 0.311 75 V C -1.057 175.048 176.094 0.020 0.000 1.120 75 V CA -0.143 62.166 62.300 0.015 0.000 0.980 75 V CB 2.057 33.887 31.823 0.011 0.000 1.033 75 V HN 0.896 nan 8.190 nan 0.000 0.429 76 A N 5.958 128.791 122.820 0.022 0.000 2.365 76 A HA 0.915 5.235 4.320 -0.000 0.000 0.318 76 A C -1.272 176.327 177.584 0.024 0.000 1.091 76 A CA -0.632 51.421 52.037 0.026 0.000 0.763 76 A CB 1.338 20.357 19.000 0.031 0.000 1.248 76 A HN 0.655 nan 8.150 nan 0.000 0.442 77 I N 2.117 122.703 120.570 0.026 0.000 2.466 77 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 77 I C 0.850 176.984 176.117 0.029 0.000 1.026 77 I CA -0.239 61.075 61.300 0.024 0.000 1.078 77 I CB 1.014 39.025 38.000 0.019 0.000 1.249 77 I HN 0.797 nan 8.210 nan 0.000 0.429 78 G N 5.270 114.086 108.800 0.027 0.000 2.527 78 G HA2 0.222 4.182 3.960 -0.000 0.000 0.248 78 G HA3 0.222 4.182 3.960 -0.000 0.000 0.248 78 G C 0.355 175.271 174.900 0.027 0.000 1.231 78 G CA -0.374 44.744 45.100 0.030 0.000 0.838 78 G HN 0.756 nan 8.290 nan 0.000 0.570 79 N N -0.216 118.502 118.700 0.030 0.000 2.263 79 N HA -0.002 4.738 4.740 -0.000 0.000 0.239 79 N C 0.287 175.807 175.510 0.018 0.000 1.317 79 N CA 0.195 53.261 53.050 0.027 0.000 0.909 79 N CB 0.006 38.512 38.487 0.032 0.000 1.171 79 N HN 0.757 nan 8.380 nan 0.000 0.492 80 E N -1.527 118.682 120.200 0.015 0.000 2.269 80 E HA -0.315 4.035 4.350 -0.000 0.000 0.223 80 E C -0.894 175.711 176.600 0.009 0.000 1.244 80 E CA 0.779 57.185 56.400 0.010 0.000 0.713 80 E CB -2.251 27.453 29.700 0.007 0.000 1.178 80 E HN 0.798 nan 8.360 nan 0.000 0.370 81 N N -1.317 117.389 118.700 0.010 0.000 2.725 81 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 81 N C 0.669 176.185 175.510 0.009 0.000 1.103 81 N CA 0.967 54.022 53.050 0.009 0.000 0.707 81 N CB -0.585 37.906 38.487 0.007 0.000 1.043 81 N HN 0.386 nan 8.380 nan 0.000 0.553 82 R N 0.527 121.034 120.500 0.011 0.000 2.276 82 R HA 0.099 4.439 4.340 -0.000 0.000 0.203 82 R C 1.732 178.040 176.300 0.012 0.000 1.017 82 R CA 0.679 56.785 56.100 0.011 0.000 1.010 82 R CB -0.023 30.285 30.300 0.013 0.000 0.900 82 R HN 0.457 nan 8.270 nan 0.000 0.469 83 G N 1.573 110.380 108.800 0.012 0.000 2.569 83 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.259 83 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.259 83 G C -0.057 174.851 174.900 0.014 0.000 1.263 83 G CA -0.454 44.653 45.100 0.012 0.000 0.928 83 G HN 0.179 nan 8.290 nan 0.000 0.572 84 I N 1.105 121.682 120.570 0.013 0.000 2.598 84 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 84 I C 0.671 176.798 176.117 0.017 0.000 1.140 84 I CA 0.260 61.569 61.300 0.015 0.000 1.420 84 I CB 0.251 38.259 38.000 0.013 0.000 1.387 84 I HN 0.344 nan 8.210 nan 0.000 0.553 85 L N 5.998 127.233 121.223 0.020 0.000 2.322 85 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 85 L C 0.204 177.087 176.870 0.022 0.000 1.014 85 L CA -0.586 54.267 54.840 0.022 0.000 0.815 85 L CB 1.641 43.716 42.059 0.027 0.000 1.247 85 L HN 0.532 nan 8.230 nan 0.000 0.421 86 S N 3.287 119.000 115.700 0.021 0.000 2.568 86 S HA 0.171 4.641 4.470 -0.000 0.000 0.282 86 S C -2.127 172.487 174.600 0.023 0.000 1.338 86 S CA -0.793 57.420 58.200 0.021 0.000 1.045 86 S CB 0.134 63.346 63.200 0.019 0.000 0.873 86 S HN 0.410 nan 8.310 nan 0.000 0.516 87 P HA 0.102 nan 4.420 nan 0.000 0.265 87 P C 0.363 177.676 177.300 0.022 0.000 1.193 87 P CA -0.456 62.659 63.100 0.024 0.000 0.765 87 P CB -0.140 31.575 31.700 0.024 0.000 0.823 88 C N 1.108 120.421 119.300 0.021 0.000 2.639 88 C HA 0.461 4.921 4.460 -0.000 0.000 0.360 88 C C 2.354 177.353 174.990 0.014 0.000 1.351 88 C CA 0.415 59.443 59.018 0.017 0.000 2.408 88 C CB -0.504 27.245 27.740 0.015 0.000 2.517 88 C HN 0.746 nan 8.230 nan 0.000 0.696 89 G N 0.315 109.122 108.800 0.011 0.000 2.442 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 89 G C 1.776 176.679 174.900 0.005 0.000 1.141 89 G CA 0.978 46.084 45.100 0.010 0.000 0.763 89 G HN 0.986 nan 8.290 nan 0.000 0.554 90 R N -0.433 120.063 120.500 -0.006 0.000 2.073 90 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 90 R C 2.563 178.857 176.300 -0.010 0.000 1.134 90 R CA 1.754 57.843 56.100 -0.018 0.000 0.952 90 R CB -0.740 29.541 30.300 -0.032 0.000 0.850 90 R HN 0.352 nan 8.270 nan 0.000 0.433 91 C N 0.408 119.708 119.300 0.000 0.000 2.413 91 C HA -0.036 4.424 4.460 -0.000 0.000 0.276 91 C C 2.678 177.680 174.990 0.021 0.000 1.248 91 C CA 0.867 59.891 59.018 0.010 0.000 1.742 91 C CB -0.971 26.779 27.740 0.017 0.000 2.017 91 C HN 0.545 nan 8.230 nan 0.000 0.481 92 R N 0.187 120.700 120.500 0.023 0.000 2.081 92 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 92 R C 2.250 178.572 176.300 0.037 0.000 1.131 92 R CA 1.629 57.748 56.100 0.032 0.000 0.960 92 R CB -0.411 29.908 30.300 0.031 0.000 0.856 92 R HN 0.483 nan 8.270 nan 0.000 0.436 93 Q N 0.670 120.489 119.800 0.031 0.000 2.050 93 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 93 Q C 1.997 178.012 176.000 0.026 0.000 0.980 93 Q CA 1.627 57.454 55.803 0.040 0.000 0.840 93 Q CB -0.076 28.680 28.738 0.030 0.000 0.898 93 Q HN 0.138 nan 8.270 nan 0.000 0.424 94 V N 0.400 120.315 119.914 0.002 0.000 2.343 94 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 94 V C 2.288 178.398 176.094 0.027 0.000 1.051 94 V CA 1.663 63.956 62.300 -0.010 0.000 1.036 94 V CB -0.601 31.209 31.823 -0.022 0.000 0.654 94 V HN 0.362 nan 8.190 nan 0.000 0.451 95 L N -0.731 120.524 121.223 0.052 0.000 2.046 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 95 L C 2.457 179.377 176.870 0.084 0.000 1.077 95 L CA 1.254 56.149 54.840 0.092 0.000 0.747 95 L CB -0.596 41.511 42.059 0.080 0.000 0.896 95 L HN 0.346 nan 8.230 nan 0.000 0.432 96 L N -0.235 121.026 121.223 0.063 0.000 2.083 96 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 96 L C 1.957 178.860 176.870 0.056 0.000 1.083 96 L CA 1.904 56.780 54.840 0.061 0.000 0.752 96 L CB -0.630 41.465 42.059 0.060 0.000 0.899 96 L HN 0.189 nan 8.230 nan 0.000 0.433 97 D N -0.828 119.606 120.400 0.056 0.000 2.162 97 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 97 D C 2.212 178.522 176.300 0.017 0.000 0.967 97 D CA 1.417 55.458 54.000 0.069 0.000 0.840 97 D CB 0.106 40.966 40.800 0.099 0.000 0.972 97 D HN 0.383 nan 8.370 nan 0.000 0.482 98 L N -0.739 120.458 121.223 -0.042 0.000 2.470 98 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 98 L C 0.419 177.028 176.870 -0.436 0.000 1.071 98 L CA 0.514 55.227 54.840 -0.212 0.000 0.850 98 L CB 0.397 42.315 42.059 -0.235 0.000 1.040 98 L HN 0.027 nan 8.230 nan 0.000 0.475 99 H N -0.069 119.015 119.070 0.023 0.000 2.439 99 H HA 0.195 4.751 4.556 -0.000 0.000 0.228 99 H C -1.828 173.513 175.328 0.022 0.000 1.423 99 H CA -1.291 54.769 56.048 0.020 0.000 1.386 99 H CB 0.771 30.543 29.762 0.017 0.000 1.641 99 H HN -0.005 nan 8.280 nan 0.000 0.508 100 P HA -0.098 nan 4.420 nan 0.000 0.221 100 P C 1.553 178.892 177.300 0.066 0.000 1.145 100 P CA 0.980 64.119 63.100 0.065 0.000 0.795 100 P CB 0.079 31.803 31.700 0.039 0.000 0.775 101 G N -0.642 108.205 108.800 0.078 0.000 2.920 101 G HA2 0.030 3.990 3.960 -0.000 0.000 0.208 101 G HA3 0.030 3.990 3.960 -0.000 0.000 0.208 101 G C 0.661 175.594 174.900 0.056 0.000 1.159 101 G CA -0.252 44.884 45.100 0.060 0.000 0.784 101 G HN 0.285 nan 8.290 nan 0.000 0.535 102 I N 0.538 121.150 120.570 0.070 0.000 2.720 102 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 102 I C -0.191 175.946 176.117 0.033 0.000 1.090 102 I CA -0.418 60.908 61.300 0.044 0.000 1.384 102 I CB 0.891 38.919 38.000 0.047 0.000 1.420 102 I HN -0.073 nan 8.210 nan 0.000 0.575 103 K N 5.604 126.016 120.400 0.020 0.000 2.203 103 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 103 K C -1.109 175.500 176.600 0.015 0.000 0.944 103 K CA -0.815 55.483 56.287 0.018 0.000 0.829 103 K CB 1.908 34.416 32.500 0.014 0.000 1.125 103 K HN 0.601 nan 8.250 nan 0.000 0.430 104 A N 2.938 125.768 122.820 0.017 0.000 2.337 104 A HA 0.541 4.861 4.320 -0.000 0.000 0.329 104 A C -0.385 177.207 177.584 0.014 0.000 1.146 104 A CA -0.831 51.216 52.037 0.016 0.000 0.800 104 A CB 0.383 19.395 19.000 0.020 0.000 1.220 104 A HN 0.717 nan 8.150 nan 0.000 0.472 105 I N 2.946 123.523 120.570 0.012 0.000 2.352 105 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 105 I C 0.058 176.182 176.117 0.013 0.000 1.036 105 I CA -0.241 61.065 61.300 0.011 0.000 1.336 105 I CB 0.978 38.983 38.000 0.009 0.000 1.407 105 I HN 0.543 nan 8.210 nan 0.000 0.497 106 V N 2.932 122.854 119.914 0.012 0.000 3.141 106 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 106 V C -0.463 175.638 176.094 0.011 0.000 1.157 106 V CA -1.275 61.033 62.300 0.013 0.000 1.041 106 V CB 1.831 33.663 31.823 0.014 0.000 1.071 106 V HN 0.552 nan 8.190 nan 0.000 0.441 107 K N 1.751 122.158 120.400 0.011 0.000 2.249 107 K HA 0.385 4.705 4.320 -0.000 0.000 0.280 107 K C -0.469 176.136 176.600 0.009 0.000 1.033 107 K CA -0.342 55.951 56.287 0.010 0.000 0.946 107 K CB 0.673 33.179 32.500 0.010 0.000 1.005 107 K HN 0.993 nan 8.250 nan 0.000 0.469 108 D N 0.463 120.868 120.400 0.008 0.000 2.478 108 D HA 0.050 4.690 4.640 -0.000 0.000 0.274 108 D C 0.561 176.866 176.300 0.007 0.000 1.234 108 D CA -0.486 53.519 54.000 0.008 0.000 1.069 108 D CB 0.298 41.103 40.800 0.007 0.000 1.113 108 D HN 0.198 nan 8.370 nan 0.000 0.571 109 S N -1.046 114.658 115.700 0.007 0.000 2.400 109 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 109 S C 0.679 175.283 174.600 0.006 0.000 1.025 109 S CA 1.553 59.757 58.200 0.006 0.000 0.993 109 S CB -0.479 62.725 63.200 0.006 0.000 0.808 109 S HN 0.511 nan 8.310 nan 0.000 0.478 110 D N -0.117 120.286 120.400 0.005 0.000 2.328 110 D HA 0.328 4.968 4.640 -0.000 0.000 0.226 110 D C 1.201 177.504 176.300 0.005 0.000 1.066 110 D CA 0.571 54.574 54.000 0.005 0.000 0.861 110 D CB -0.030 40.773 40.800 0.004 0.000 0.912 110 D HN 0.381 nan 8.370 nan 0.000 0.521 111 G N 0.465 109.269 108.800 0.006 0.000 2.147 111 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 111 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 111 G C 0.069 174.972 174.900 0.006 0.000 1.005 111 G CA -0.197 44.907 45.100 0.006 0.000 0.713 111 G HN 0.160 nan 8.290 nan 0.000 0.515 112 Q N -0.198 119.605 119.800 0.006 0.000 2.235 112 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 112 Q C -2.484 173.520 176.000 0.006 0.000 0.951 112 Q CA -2.267 53.539 55.803 0.005 0.000 0.890 112 Q CB 1.490 30.231 28.738 0.005 0.000 1.279 112 Q HN 0.168 nan 8.270 nan 0.000 0.444 113 P HA 0.066 nan 4.420 nan 0.000 0.267 113 P C -0.572 176.731 177.300 0.006 0.000 1.205 113 P CA 0.290 63.394 63.100 0.006 0.000 0.765 113 P CB 0.591 32.294 31.700 0.005 0.000 0.828 114 T N 2.098 116.656 114.554 0.007 0.000 2.971 114 T HA 0.636 4.986 4.350 -0.000 0.000 0.304 114 T C -1.115 173.590 174.700 0.009 0.000 1.038 114 T CA -0.538 61.566 62.100 0.008 0.000 1.007 114 T CB 0.517 69.390 68.868 0.008 0.000 1.055 114 T HN 0.270 nan 8.240 nan 0.000 0.451 115 A N 3.729 126.553 122.820 0.008 0.000 2.289 115 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 115 A C 0.092 177.683 177.584 0.011 0.000 1.208 115 A CA -0.494 51.549 52.037 0.009 0.000 0.845 115 A CB 0.025 19.030 19.000 0.008 0.000 1.125 115 A HN 1.163 nan 8.150 nan 0.000 0.517 116 V N 0.851 120.773 119.914 0.013 0.000 2.735 116 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 116 V C 0.505 176.610 176.094 0.018 0.000 1.061 116 V CA -0.327 61.982 62.300 0.015 0.000 0.913 116 V CB 1.113 32.945 31.823 0.015 0.000 1.005 116 V HN 1.251 nan 8.190 nan 0.000 0.428 117 G N 1.761 110.572 108.800 0.019 0.000 2.432 117 G HA2 0.309 4.269 3.960 -0.000 0.000 0.239 117 G HA3 0.309 4.269 3.960 -0.000 0.000 0.239 117 G C 0.484 175.399 174.900 0.026 0.000 1.291 117 G CA 0.063 45.176 45.100 0.022 0.000 0.863 117 G HN 1.031 nan 8.290 nan 0.000 0.560 118 I N 1.487 122.076 120.570 0.032 0.000 2.335 118 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 118 I C 2.668 178.806 176.117 0.035 0.000 1.129 118 I CA 1.269 62.590 61.300 0.036 0.000 1.402 118 I CB -0.082 37.946 38.000 0.047 0.000 1.069 118 I HN 0.609 nan 8.210 nan 0.000 0.424 119 R N 0.170 120.689 120.500 0.032 0.000 2.115 119 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 119 R C 2.015 178.332 176.300 0.027 0.000 1.111 119 R CA 1.393 57.511 56.100 0.030 0.000 0.976 119 R CB -0.308 30.008 30.300 0.026 0.000 0.870 119 R HN 0.507 nan 8.270 nan 0.000 0.445 120 E N 0.507 120.722 120.200 0.024 0.000 2.265 120 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 120 E C 1.582 178.196 176.600 0.023 0.000 0.996 120 E CA 0.818 57.231 56.400 0.022 0.000 0.832 120 E CB 0.034 29.745 29.700 0.019 0.000 0.756 120 E HN 0.356 nan 8.360 nan 0.000 0.491 121 L N 0.095 121.333 121.223 0.026 0.000 2.509 121 L HA 0.099 4.439 4.340 -0.000 0.000 0.222 121 L C 0.850 177.738 176.870 0.029 0.000 1.123 121 L CA 0.211 55.067 54.840 0.026 0.000 0.856 121 L CB 0.382 42.457 42.059 0.026 0.000 0.985 121 L HN 0.055 nan 8.230 nan 0.000 0.456 122 L N 1.211 122.454 121.223 0.034 0.000 2.529 122 L HA 0.356 4.696 4.340 -0.000 0.000 0.246 122 L C -2.355 174.539 176.870 0.039 0.000 1.394 122 L CA -1.586 53.278 54.840 0.040 0.000 0.906 122 L CB 1.143 43.232 42.059 0.050 0.000 1.170 122 L HN -0.139 nan 8.230 nan 0.000 0.501 123 P HA -0.014 nan 4.420 nan 0.000 0.268 123 P C 0.525 177.847 177.300 0.037 0.000 1.205 123 P CA 0.356 63.474 63.100 0.031 0.000 0.771 123 P CB 0.891 32.606 31.700 0.026 0.000 0.858 124 S N 1.328 117.049 115.700 0.035 0.000 3.628 124 S HA -0.136 4.334 4.470 -0.000 0.000 0.373 124 S C 0.609 175.246 174.600 0.061 0.000 0.968 124 S CA 0.317 58.542 58.200 0.041 0.000 1.215 124 S CB -1.862 61.362 63.200 0.040 0.000 0.912 124 S HN 0.881 nan 8.310 nan 0.000 0.495 125 G N 1.741 110.576 108.800 0.059 0.000 2.406 125 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 125 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 125 G C -0.397 174.570 174.900 0.111 0.000 1.271 125 G CA -0.289 44.863 45.100 0.086 0.000 0.859 125 G HN 0.793 nan 8.290 nan 0.000 0.540 126 Y N 2.796 123.122 120.300 0.044 0.000 2.544 126 Y HA 0.312 4.862 4.550 0.000 0.000 0.330 126 Y C -0.052 175.898 175.900 0.084 0.000 1.136 126 Y CA -0.027 58.109 58.100 0.060 0.000 1.417 126 Y CB 0.822 39.321 38.460 0.065 0.000 1.229 126 Y HN 0.257 nan 8.280 nan 0.000 0.532 127 V N 8.483 128.046 119.914 -0.585 0.000 2.311 127 V HA 0.028 4.148 4.120 -0.000 0.000 0.275 127 V C -0.684 175.083 176.094 -0.545 0.000 1.022 127 V CA -0.918 61.155 62.300 -0.378 0.000 0.830 127 V CB 0.194 31.890 31.823 -0.211 0.000 1.012 127 V HN 0.846 nan 8.190 nan 0.000 0.452 128 W N 5.697 126.744 121.300 -0.422 0.000 2.368 128 W HA 0.399 5.059 4.660 -0.000 0.000 0.316 128 W C 0.832 177.264 176.519 -0.145 0.000 1.375 128 W CA -0.203 57.000 57.345 -0.238 0.000 1.261 128 W CB 0.174 29.653 29.460 0.031 0.000 1.298 128 W HN 0.816 nan 8.180 nan 0.000 0.539 129 E N 2.582 122.363 120.200 -0.698 0.000 2.271 129 E HA -0.166 4.184 4.350 -0.000 0.000 0.223 129 E C -0.090 176.294 176.600 -0.359 0.000 1.223 129 E CA 1.305 57.333 56.400 -0.620 0.000 0.704 129 E CB -1.173 27.966 29.700 -0.936 0.000 1.194 129 E HN 0.636 nan 8.360 nan 0.000 0.375 130 G N 0.000 108.636 108.800 -0.274 0.000 5.446 130 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 130 G CA 0.000 44.984 45.100 -0.194 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925