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 3exd_1_A 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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 2 V N 5.417 125.341 119.914 0.018 0.000 2.348 2 V HA 0.385 4.505 4.120 0.000 0.000 0.270 2 V C -0.182 175.954 176.094 0.070 0.000 1.037 2 V CA -0.439 61.929 62.300 0.113 0.000 0.872 2 V CB 0.113 31.997 31.823 0.101 0.000 1.002 2 V HN 0.552 nan 8.190 nan 0.000 0.464 3 F N 2.644 122.628 119.950 0.058 0.000 2.418 3 F HA 0.533 5.060 4.527 -0.000 0.000 0.341 3 F C 1.377 177.151 175.800 -0.043 0.000 1.120 3 F CA 0.458 58.438 58.000 -0.033 0.000 1.232 3 F CB 0.840 39.756 39.000 -0.140 0.000 1.175 3 F HN 0.561 nan 8.300 nan 0.000 0.569 4 G N 1.885 110.739 108.800 0.091 0.000 2.572 4 G HA2 0.160 4.120 3.960 0.000 0.000 0.261 4 G HA3 0.160 4.120 3.960 0.000 0.000 0.261 4 G C 0.767 175.569 174.900 -0.162 0.000 1.197 4 G CA -0.552 44.568 45.100 0.034 0.000 0.870 4 G HN 0.803 nan 8.290 nan 0.000 0.548 5 R N -0.092 120.321 120.500 -0.144 0.000 2.082 5 R HA -0.134 4.206 4.340 0.000 0.000 0.234 5 R C 2.389 178.579 176.300 -0.183 0.000 1.136 5 R CA 2.217 58.146 56.100 -0.285 0.000 0.935 5 R CB -0.689 29.692 30.300 0.136 0.000 0.842 5 R HN 0.537 nan 8.270 nan 0.000 0.430 6 c N 0.612 119.185 118.600 -0.045 0.000 2.435 6 c HA -0.008 4.562 4.570 0.000 0.000 0.279 6 c C 2.512 176.592 174.090 -0.017 0.000 1.321 6 c CA 0.576 56.895 56.329 -0.017 0.000 1.752 6 c CB -0.763 41.754 42.510 0.012 0.000 1.959 6 c HN 0.650 nan 8.230 nan 0.000 0.500 7 E N 0.639 120.842 120.200 0.006 0.000 2.058 7 E HA -0.250 4.100 4.350 0.000 0.000 0.194 7 E C 2.035 178.707 176.600 0.120 0.000 0.997 7 E CA 1.184 57.639 56.400 0.092 0.000 0.801 7 E CB -0.165 29.617 29.700 0.136 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 L N 0.734 121.935 121.223 -0.035 0.000 2.093 8 L HA -0.038 4.302 4.340 0.000 0.000 0.208 8 L C 2.249 178.964 176.870 -0.258 0.000 1.085 8 L CA 2.003 56.627 54.840 -0.360 0.000 0.755 8 L CB -0.707 40.957 42.059 -0.659 0.000 0.904 8 L HN 0.162 nan 8.230 nan 0.000 0.435 9 A N -0.300 122.420 122.820 -0.166 0.000 1.892 9 A HA -0.202 4.118 4.320 0.000 0.000 0.218 9 A C 2.465 180.019 177.584 -0.050 0.000 1.188 9 A CA 2.158 54.149 52.037 -0.077 0.000 0.631 9 A CB -1.257 17.733 19.000 -0.015 0.000 0.822 9 A HN 0.569 nan 8.150 nan 0.000 0.447 10 A N -0.359 122.445 122.820 -0.026 0.000 1.902 10 A HA 0.172 4.492 4.320 0.000 0.000 0.217 10 A C 2.523 180.109 177.584 0.004 0.000 1.181 10 A CA 2.157 54.193 52.037 -0.002 0.000 0.623 10 A CB -1.043 17.968 19.000 0.018 0.000 0.818 10 A HN 1.111 nan 8.150 nan 0.000 0.443 11 A N -0.578 122.248 122.820 0.009 0.000 1.902 11 A HA -0.122 4.198 4.320 0.000 0.000 0.217 11 A C 2.258 179.874 177.584 0.052 0.000 1.181 11 A CA 1.821 53.895 52.037 0.063 0.000 0.623 11 A CB -0.549 18.467 19.000 0.027 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.876 118.658 119.600 -0.109 0.000 2.117 12 M HA -0.167 4.313 4.480 0.000 0.000 0.262 12 M C 2.287 178.527 176.300 -0.100 0.000 1.065 12 M CA 2.054 57.258 55.300 -0.161 0.000 1.114 12 M CB -0.279 32.188 32.600 -0.221 0.000 1.361 12 M HN 0.476 nan 8.290 nan 0.000 0.408 13 K N 0.411 120.777 120.400 -0.056 0.000 2.057 13 K HA -0.174 4.146 4.320 0.000 0.000 0.206 13 K C 2.161 178.734 176.600 -0.046 0.000 1.050 13 K CA 1.247 57.511 56.287 -0.039 0.000 0.935 13 K CB -0.114 32.378 32.500 -0.014 0.000 0.715 13 K HN 0.169 nan 8.250 nan 0.000 0.439 14 R N -0.162 120.310 120.500 -0.046 0.000 2.127 14 R HA -0.146 4.194 4.340 0.000 0.000 0.238 14 R C 0.853 177.016 176.300 -0.229 0.000 1.134 14 R CA 1.709 57.733 56.100 -0.127 0.000 0.975 14 R CB -0.128 30.082 30.300 -0.150 0.000 0.865 14 R HN 0.385 nan 8.270 nan 0.000 0.447 15 H N -1.670 117.329 119.070 -0.118 0.000 2.524 15 H HA 0.228 4.784 4.556 0.000 0.000 0.280 15 H C 0.751 175.974 175.328 -0.175 0.000 1.018 15 H CA 0.638 56.598 56.048 -0.145 0.000 1.165 15 H CB 0.951 30.604 29.762 -0.182 0.000 1.411 15 H HN 0.510 nan 8.280 nan 0.000 0.569 16 G N 0.633 109.393 108.800 -0.067 0.000 2.147 16 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 16 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 16 G C 0.882 175.723 174.900 -0.098 0.000 1.005 16 G CA 0.444 45.511 45.100 -0.055 0.000 0.713 16 G HN 0.363 nan 8.290 nan 0.000 0.515 17 L N 1.444 122.529 121.223 -0.230 0.000 2.375 17 L HA 0.247 4.587 4.340 0.000 0.000 0.215 17 L C 1.338 178.092 176.870 -0.193 0.000 1.108 17 L CA 1.031 55.592 54.840 -0.466 0.000 0.830 17 L CB -0.150 41.395 42.059 -0.857 0.000 0.959 17 L HN 0.479 nan 8.230 nan 0.000 0.457 18 D N -0.480 119.903 120.400 -0.029 0.000 2.382 18 D HA -0.094 4.546 4.640 0.000 0.000 0.259 18 D C 0.445 176.849 176.300 0.174 0.000 1.224 18 D CA 0.190 54.258 54.000 0.113 0.000 0.894 18 D CB -0.120 40.725 40.800 0.074 0.000 1.127 18 D HN 0.339 nan 8.370 nan 0.000 0.487 19 N N 0.802 119.663 118.700 0.268 0.000 2.828 19 N HA -0.273 4.467 4.740 0.000 0.000 0.248 19 N C -0.853 174.801 175.510 0.240 0.000 1.044 19 N CA 0.031 53.214 53.050 0.221 0.000 0.851 19 N CB -1.069 37.485 38.487 0.111 0.000 1.136 19 N HN 0.607 nan 8.380 nan 0.000 0.572 20 Y N 1.935 122.373 120.300 0.230 0.000 2.632 20 Y HA 0.023 4.573 4.550 0.000 0.000 0.329 20 Y C 1.213 177.311 175.900 0.331 0.000 1.174 20 Y CA 0.705 58.922 58.100 0.195 0.000 1.469 20 Y CB 0.394 38.893 38.460 0.064 0.000 1.242 20 Y HN 0.069 nan 8.280 nan 0.000 0.540 21 R N 3.795 124.164 120.500 -0.219 0.000 3.741 21 R HA -0.227 4.113 4.340 0.000 0.000 0.292 21 R C 0.990 177.306 176.300 0.027 0.000 1.176 21 R CA 1.067 57.155 56.100 -0.020 0.000 0.794 21 R CB -2.151 28.284 30.300 0.226 0.000 1.213 21 R HN 1.425 nan 8.270 nan 0.000 0.494 22 G N -1.446 107.347 108.800 -0.012 0.000 2.157 22 G HA2 -0.362 3.598 3.960 0.000 0.000 0.248 22 G HA3 -0.362 3.598 3.960 0.000 0.000 0.248 22 G C -0.234 174.539 174.900 -0.212 0.000 0.979 22 G CA 0.402 45.421 45.100 -0.135 0.000 0.650 22 G HN 0.364 nan 8.290 nan 0.000 0.529 23 Y N 2.453 122.817 120.300 0.107 0.000 2.404 23 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 23 Y C 1.285 177.287 175.900 0.171 0.000 0.970 23 Y CA -0.214 57.902 58.100 0.027 0.000 1.180 23 Y CB 1.052 39.350 38.460 -0.269 0.000 1.138 23 Y HN 0.386 nan 8.280 nan 0.000 0.510 24 S N 2.544 118.371 115.700 0.213 0.000 2.576 24 S HA -0.044 4.426 4.470 0.000 0.000 0.272 24 S C 1.216 176.006 174.600 0.316 0.000 1.352 24 S CA -0.738 57.597 58.200 0.226 0.000 1.021 24 S CB 0.718 64.010 63.200 0.154 0.000 0.887 24 S HN 0.766 nan 8.310 nan 0.000 0.542 25 L N 2.982 124.381 121.223 0.295 0.000 2.081 25 L HA 0.030 4.370 4.340 0.000 0.000 0.212 25 L C 2.422 179.448 176.870 0.260 0.000 1.080 25 L CA 2.512 57.533 54.840 0.301 0.000 0.754 25 L CB -1.564 40.597 42.059 0.171 0.000 0.893 25 L HN 1.011 nan 8.230 nan 0.000 0.433 26 G N -0.989 107.945 108.800 0.224 0.000 2.442 26 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 26 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 26 G C 1.500 176.518 174.900 0.196 0.000 1.141 26 G CA 0.786 46.037 45.100 0.252 0.000 0.763 26 G HN 0.488 nan 8.290 nan 0.000 0.554 27 N N 0.253 119.044 118.700 0.152 0.000 2.120 27 N HA -0.124 4.616 4.740 0.000 0.000 0.188 27 N C 2.004 177.415 175.510 -0.166 0.000 1.024 27 N CA 1.286 54.378 53.050 0.069 0.000 0.852 27 N CB -0.301 38.192 38.487 0.009 0.000 1.003 27 N HN 0.593 nan 8.380 nan 0.000 0.424 28 W N 1.165 122.416 121.300 -0.082 0.000 2.381 28 W HA -0.053 4.607 4.660 0.000 0.000 0.301 28 W C 2.373 178.757 176.519 -0.225 0.000 1.205 28 W CA 0.116 57.320 57.345 -0.236 0.000 1.285 28 W CB -0.688 28.640 29.460 -0.220 0.000 1.133 28 W HN -0.184 nan 8.180 nan 0.000 0.521 29 V N -0.470 119.479 119.914 0.059 0.000 2.358 29 V HA -0.328 3.792 4.120 0.000 0.000 0.246 29 V C 2.192 178.107 176.094 -0.298 0.000 1.047 29 V CA 1.701 63.985 62.300 -0.028 0.000 1.035 29 V CB -1.213 30.653 31.823 0.071 0.000 0.658 29 V HN 0.423 nan 8.190 nan 0.000 0.452 30 c N 0.473 118.743 118.600 -0.551 0.000 2.413 30 c HA -0.150 4.420 4.570 0.000 0.000 0.276 30 c C 3.097 176.871 174.090 -0.527 0.000 1.236 30 c CA 1.040 56.757 56.329 -1.020 0.000 1.735 30 c CB -1.205 40.963 42.510 -0.571 0.000 2.031 30 c HN 0.586 nan 8.230 nan 0.000 0.474 31 A N 0.243 122.930 122.820 -0.222 0.000 1.902 31 A HA 0.093 4.413 4.320 0.000 0.000 0.217 31 A C 2.471 179.932 177.584 -0.206 0.000 1.181 31 A CA 2.279 54.227 52.037 -0.148 0.000 0.623 31 A CB -1.182 17.616 19.000 -0.336 0.000 0.818 31 A HN 0.857 nan 8.150 nan 0.000 0.443 32 A N -0.101 122.599 122.820 -0.199 0.000 1.933 32 A HA -0.143 4.177 4.320 0.000 0.000 0.218 32 A C 2.049 179.489 177.584 -0.239 0.000 1.175 32 A CA 2.345 54.321 52.037 -0.102 0.000 0.628 32 A CB -0.419 18.609 19.000 0.047 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 K N -0.590 119.470 120.400 -0.567 0.000 2.032 33 K HA -0.135 4.185 4.320 0.000 0.000 0.209 33 K C 1.247 177.355 176.600 -0.819 0.000 1.048 33 K CA 2.014 57.567 56.287 -1.224 0.000 0.927 33 K CB -0.576 30.877 32.500 -1.745 0.000 0.712 33 K HN 0.369 nan 8.250 nan 0.000 0.441 34 F N 1.016 120.767 119.950 -0.332 0.000 2.664 34 F HA 0.152 4.679 4.527 0.000 0.000 0.296 34 F C 2.041 177.778 175.800 -0.104 0.000 1.125 34 F CA 0.432 58.321 58.000 -0.185 0.000 1.444 34 F CB -0.072 38.846 39.000 -0.136 0.000 1.114 34 F HN 0.065 nan 8.300 nan 0.000 0.576 35 E N -0.144 120.081 120.200 0.042 0.000 2.076 35 E HA -0.075 4.275 4.350 0.000 0.000 0.190 35 E C 1.957 178.576 176.600 0.031 0.000 0.979 35 E CA 1.691 58.133 56.400 0.069 0.000 0.807 35 E CB -0.303 29.448 29.700 0.084 0.000 0.761 35 E HN 0.404 nan 8.360 nan 0.000 0.454 36 S N -1.275 114.408 115.700 -0.029 0.000 2.787 36 S HA 0.084 4.555 4.470 0.000 0.000 0.255 36 S C 0.509 175.075 174.600 -0.057 0.000 1.051 36 S CA 0.153 58.347 58.200 -0.010 0.000 1.124 36 S CB -0.143 63.079 63.200 0.037 0.000 1.104 36 S HN 0.288 nan 8.310 nan 0.000 0.623 37 N N 0.867 119.442 118.700 -0.208 0.000 2.708 37 N HA -0.228 4.512 4.740 0.000 0.000 0.249 37 N C -0.773 174.625 175.510 -0.187 0.000 1.097 37 N CA 0.700 53.544 53.050 -0.343 0.000 0.710 37 N CB -1.011 37.384 38.487 -0.153 0.000 1.032 37 N HN 0.478 nan 8.380 nan 0.000 0.551 38 F N -3.165 116.770 119.950 -0.026 0.000 2.884 38 F HA -0.221 4.306 4.527 0.001 0.000 0.294 38 F C 0.566 176.432 175.800 0.110 0.000 0.723 38 F CA 0.702 58.717 58.000 0.024 0.000 1.294 38 F CB -2.225 36.813 39.000 0.064 0.000 1.551 38 F HN 0.311 nan 8.300 nan 0.000 0.363 39 N N 1.061 119.892 118.700 0.220 0.000 2.439 39 N HA 0.268 5.008 4.740 0.000 0.000 0.249 39 N C 1.256 176.861 175.510 0.158 0.000 1.003 39 N CA 0.722 53.877 53.050 0.176 0.000 0.942 39 N CB 1.232 39.783 38.487 0.106 0.000 1.115 39 N HN 0.243 nan 8.380 nan 0.000 0.505 40 T N 0.900 115.568 114.554 0.190 0.000 2.929 40 T HA -0.154 4.196 4.350 0.000 0.000 0.271 40 T C 0.972 175.745 174.700 0.122 0.000 1.085 40 T CA 1.277 63.471 62.100 0.156 0.000 1.125 40 T CB -0.072 68.906 68.868 0.183 0.000 0.874 40 T HN 0.587 nan 8.240 nan 0.000 0.494 41 Q N 0.843 120.707 119.800 0.106 0.000 2.360 41 Q HA 0.471 4.811 4.340 0.000 0.000 0.202 41 Q C 0.824 176.873 176.000 0.080 0.000 0.915 41 Q CA -0.165 55.693 55.803 0.093 0.000 0.943 41 Q CB 0.126 28.908 28.738 0.073 0.000 1.064 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.898 124.763 122.820 0.075 0.000 2.546 42 A HA 0.233 4.553 4.320 0.000 0.000 0.243 42 A C 0.462 178.056 177.584 0.018 0.000 1.063 42 A CA 0.383 52.447 52.037 0.045 0.000 0.757 42 A CB 0.069 19.097 19.000 0.046 0.000 0.991 42 A HN 0.246 nan 8.150 nan 0.000 0.503 43 T N 0.087 114.620 114.554 -0.035 0.000 2.903 43 T HA 0.673 5.023 4.350 0.000 0.000 0.299 43 T C -0.930 173.693 174.700 -0.128 0.000 1.093 43 T CA -0.964 61.044 62.100 -0.153 0.000 1.002 43 T CB 1.729 70.478 68.868 -0.198 0.000 1.127 43 T HN 0.618 nan 8.240 nan 0.000 0.488 44 N N 0.411 119.005 118.700 -0.177 0.000 2.425 44 N HA 0.417 5.157 4.740 0.000 0.000 0.289 44 N C -1.418 174.022 175.510 -0.116 0.000 1.074 44 N CA -0.661 52.328 53.050 -0.101 0.000 0.905 44 N CB 2.384 40.844 38.487 -0.046 0.000 1.586 44 N HN 0.742 nan 8.380 nan 0.000 0.490 45 R N 2.416 122.869 120.500 -0.079 0.000 2.308 45 R HA 0.433 4.773 4.340 0.000 0.000 0.305 45 R C -0.499 175.783 176.300 -0.031 0.000 1.053 45 R CA -0.202 55.863 56.100 -0.060 0.000 0.957 45 R CB 0.058 30.334 30.300 -0.041 0.000 1.022 45 R HN 0.501 nan 8.270 nan 0.000 0.461 46 N N 1.443 120.131 118.700 -0.020 0.000 2.495 46 N HA 0.068 4.808 4.740 0.000 0.000 0.280 46 N C 0.539 176.047 175.510 -0.003 0.000 1.168 46 N CA 0.272 53.320 53.050 -0.003 0.000 0.978 46 N CB 1.416 39.908 38.487 0.010 0.000 1.191 46 N HN 0.765 nan 8.380 nan 0.000 0.497 47 T N -2.325 112.229 114.554 0.001 0.000 2.803 47 T HA -0.209 4.141 4.350 0.000 0.000 0.269 47 T C 0.945 175.642 174.700 -0.004 0.000 1.052 47 T CA 1.355 63.454 62.100 -0.001 0.000 1.136 47 T CB -0.244 68.625 68.868 0.001 0.000 0.864 47 T HN 0.618 nan 8.240 nan 0.000 0.467 48 D N 1.202 121.599 120.400 -0.004 0.000 2.363 48 D HA 0.196 4.836 4.640 0.000 0.000 0.226 48 D C 1.699 177.988 176.300 -0.018 0.000 1.020 48 D CA 0.750 54.743 54.000 -0.012 0.000 0.892 48 D CB -0.740 40.051 40.800 -0.014 0.000 0.900 48 D HN 0.657 nan 8.370 nan 0.000 0.531 49 G N -0.010 108.782 108.800 -0.012 0.000 2.213 49 G HA2 -0.282 3.679 3.960 0.000 0.000 0.236 49 G HA3 -0.282 3.679 3.960 0.000 0.000 0.236 49 G C 0.482 175.379 174.900 -0.005 0.000 0.991 49 G CA 0.388 45.481 45.100 -0.011 0.000 0.629 49 G HN 0.828 nan 8.290 nan 0.000 0.517 50 S N -0.196 115.502 115.700 -0.005 0.000 2.608 50 S HA 0.696 5.166 4.470 0.000 0.000 0.261 50 S C 0.048 174.660 174.600 0.020 0.000 1.314 50 S CA 0.880 59.091 58.200 0.017 0.000 0.992 50 S CB 1.815 65.024 63.200 0.014 0.000 0.935 50 S HN 0.781 nan 8.310 nan 0.000 0.564 51 T N 1.264 115.850 114.554 0.052 0.000 2.893 51 T HA 0.479 4.829 4.350 0.000 0.000 0.293 51 T C -1.621 173.017 174.700 -0.103 0.000 1.027 51 T CA -0.737 61.306 62.100 -0.095 0.000 0.988 51 T CB 1.459 70.190 68.868 -0.228 0.000 1.043 51 T HN 0.631 nan 8.240 nan 0.000 0.461 52 D N 1.420 121.693 120.400 -0.212 0.000 2.168 52 D HA 0.449 5.089 4.640 0.000 0.000 0.246 52 D C -0.952 175.197 176.300 -0.251 0.000 1.050 52 D CA -0.038 53.925 54.000 -0.061 0.000 0.857 52 D CB 1.227 42.038 40.800 0.019 0.000 1.169 52 D HN 0.444 nan 8.370 nan 0.000 0.453 53 Y N 0.091 120.450 120.300 0.099 0.000 2.406 53 Y HA 0.515 5.065 4.550 0.001 0.000 0.340 53 Y C 1.027 176.977 175.900 0.084 0.000 0.975 53 Y CA -0.452 57.698 58.100 0.083 0.000 1.056 53 Y CB 2.308 40.814 38.460 0.076 0.000 1.210 53 Y HN 0.653 nan 8.280 nan 0.000 0.448 54 G N 1.589 110.514 108.800 0.210 0.000 2.698 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 54 G C 0.665 175.632 174.900 0.111 0.000 1.345 54 G CA -0.227 44.964 45.100 0.152 0.000 0.871 54 G HN 1.099 nan 8.290 nan 0.000 0.540 55 I N -2.028 118.587 120.570 0.074 0.000 2.454 55 I HA 0.135 4.305 4.170 0.000 0.000 0.254 55 I C 1.982 178.117 176.117 0.032 0.000 1.156 55 I CA 1.699 63.026 61.300 0.045 0.000 1.433 55 I CB -0.284 37.701 38.000 -0.025 0.000 1.082 55 I HN 0.292 nan 8.210 nan 0.000 0.432 56 L N 0.881 122.141 121.223 0.062 0.000 2.857 56 L HA 0.248 4.588 4.340 0.000 0.000 0.249 56 L C 0.080 177.144 176.870 0.322 0.000 1.172 56 L CA -0.149 54.757 54.840 0.109 0.000 0.980 56 L CB 0.022 42.115 42.059 0.057 0.000 1.299 56 L HN 0.228 nan 8.230 nan 0.000 0.535 57 Q N 1.039 120.975 119.800 0.227 0.000 2.439 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.325 57 Q C -0.162 175.996 176.000 0.264 0.000 1.372 57 Q CA 0.966 56.901 55.803 0.221 0.000 0.909 57 Q CB -1.673 27.179 28.738 0.189 0.000 1.167 57 Q HN 0.506 nan 8.270 nan 0.000 0.418 58 I N 1.026 121.762 120.570 0.278 0.000 2.496 58 I HA 0.070 4.240 4.170 0.000 0.000 0.285 58 I C 1.255 177.576 176.117 0.340 0.000 1.080 58 I CA 0.075 61.526 61.300 0.252 0.000 1.404 58 I CB 0.578 38.696 38.000 0.196 0.000 1.403 58 I HN 0.162 nan 8.210 nan 0.000 0.539 59 N N 3.634 122.562 118.700 0.380 0.000 2.498 59 N HA 0.058 4.799 4.740 0.000 0.000 0.287 59 N C 0.894 176.621 175.510 0.360 0.000 1.097 59 N CA -0.233 53.029 53.050 0.354 0.000 0.973 59 N CB 1.445 40.109 38.487 0.296 0.000 1.153 59 N HN 0.693 nan 8.380 nan 0.000 0.472 60 S N 3.011 118.882 115.700 0.284 0.000 2.555 60 S HA -0.091 4.379 4.470 0.000 0.000 0.230 60 S C 1.697 176.302 174.600 0.009 0.000 0.978 60 S CA 0.271 58.576 58.200 0.176 0.000 0.934 60 S CB -0.037 63.295 63.200 0.221 0.000 0.766 60 S HN 0.727 nan 8.310 nan 0.000 0.533 61 R N -0.224 120.249 120.500 -0.045 0.000 2.115 61 R HA 0.016 4.356 4.340 0.000 0.000 0.230 61 R C 1.302 177.243 176.300 -0.599 0.000 1.111 61 R CA 1.605 57.521 56.100 -0.306 0.000 0.976 61 R CB -0.168 29.952 30.300 -0.301 0.000 0.870 61 R HN 0.599 nan 8.270 nan 0.000 0.445 62 W N -2.610 118.472 121.300 -0.365 0.000 3.097 62 W HA 0.244 4.904 4.660 -0.000 0.000 0.245 62 W C 1.058 177.150 176.519 -0.712 0.000 1.120 62 W CA -0.722 56.164 57.345 -0.765 0.000 1.468 62 W CB 0.110 28.692 29.460 -1.464 0.000 0.851 62 W HN 0.003 nan 8.180 nan 0.000 0.692 63 W N -0.412 121.010 121.300 0.202 0.000 2.842 63 W HA 0.250 4.910 4.660 -0.000 0.000 0.267 63 W C 0.708 177.263 176.519 0.060 0.000 1.219 63 W CA 0.060 57.481 57.345 0.126 0.000 1.458 63 W CB -0.045 29.475 29.460 0.100 0.000 1.006 63 W HN -0.321 nan 8.180 nan 0.000 0.603 64 c N -0.673 118.046 118.600 0.197 0.000 3.171 64 c HA 0.658 5.228 4.570 0.000 0.000 0.308 64 c C -0.669 173.420 174.090 -0.003 0.000 1.334 64 c CA -1.351 55.023 56.329 0.073 0.000 1.473 64 c CB 0.956 43.476 42.510 0.017 0.000 1.866 64 c HN 0.159 nan 8.230 nan 0.000 0.465 65 N N 0.865 119.539 118.700 -0.042 0.000 2.426 65 N HA 0.484 5.224 4.740 0.000 0.000 0.275 65 N C 0.123 175.579 175.510 -0.090 0.000 1.019 65 N CA -0.034 52.983 53.050 -0.054 0.000 0.941 65 N CB 1.050 39.513 38.487 -0.040 0.000 1.123 65 N HN 0.862 nan 8.380 nan 0.000 0.486 66 D N 2.091 122.455 120.400 -0.060 0.000 2.469 66 D HA 0.192 4.832 4.640 0.000 0.000 0.213 66 D C 1.083 177.381 176.300 -0.003 0.000 1.135 66 D CA 0.227 54.201 54.000 -0.043 0.000 0.834 66 D CB -0.331 40.484 40.800 0.026 0.000 1.009 66 D HN 0.686 nan 8.370 nan 0.000 0.507 67 G N 1.922 110.714 108.800 -0.013 0.000 2.189 67 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 67 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 67 G C 0.842 175.739 174.900 -0.003 0.000 0.975 67 G CA 0.647 45.741 45.100 -0.011 0.000 0.644 67 G HN 0.671 nan 8.290 nan 0.000 0.537 68 R N -1.029 119.476 120.500 0.008 0.000 2.615 68 R HA 0.493 4.833 4.340 0.000 0.000 0.448 68 R C -0.189 176.113 176.300 0.002 0.000 1.009 68 R CA 0.353 56.459 56.100 0.009 0.000 1.111 68 R CB -0.418 29.897 30.300 0.026 0.000 1.461 68 R HN 0.119 nan 8.270 nan 0.000 0.587 69 T N 2.179 116.724 114.554 -0.016 0.000 3.155 69 T HA 0.385 4.735 4.350 0.000 0.000 0.384 69 T C -2.645 172.011 174.700 -0.074 0.000 1.351 69 T CA -1.540 60.537 62.100 -0.038 0.000 1.198 69 T CB 1.443 70.290 68.868 -0.035 0.000 1.106 69 T HN 0.005 nan 8.240 nan 0.000 0.564 70 P HA 0.208 nan 4.420 nan 0.000 0.262 70 P C 1.181 178.411 177.300 -0.116 0.000 1.182 70 P CA 1.077 64.130 63.100 -0.078 0.000 0.761 70 P CB 0.293 31.957 31.700 -0.061 0.000 0.795 71 G N 1.826 110.553 108.800 -0.123 0.000 2.184 71 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 71 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 71 G C 0.479 175.231 174.900 -0.247 0.000 0.975 71 G CA 0.410 45.415 45.100 -0.159 0.000 0.642 71 G HN 0.809 nan 8.290 nan 0.000 0.536 72 S N -0.396 115.154 115.700 -0.249 0.000 2.634 72 S HA 0.828 5.298 4.470 0.000 0.000 0.261 72 S C 0.622 175.034 174.600 -0.312 0.000 1.271 72 S CA -0.362 57.625 58.200 -0.356 0.000 0.985 72 S CB 1.725 64.767 63.200 -0.263 0.000 0.968 72 S HN 0.504 nan 8.310 nan 0.000 0.568 73 R N 0.316 120.599 120.500 -0.361 0.000 2.943 73 R HA 0.497 4.837 4.340 0.000 0.000 0.246 73 R C -0.875 175.356 176.300 -0.115 0.000 1.201 73 R CA -0.831 55.152 56.100 -0.196 0.000 1.056 73 R CB 0.232 30.450 30.300 -0.135 0.000 1.243 73 R HN 0.793 nan 8.270 nan 0.000 0.498 74 N N 0.957 119.634 118.700 -0.040 0.000 2.733 74 N HA 0.174 4.915 4.740 0.000 0.000 0.271 74 N C 0.120 175.669 175.510 0.066 0.000 1.720 74 N CA -0.015 53.044 53.050 0.015 0.000 0.803 74 N CB 0.094 38.583 38.487 0.003 0.000 1.208 74 N HN 0.527 nan 8.380 nan 0.000 0.498 75 L N -0.609 120.675 121.223 0.102 0.000 2.291 75 L HA 0.019 4.359 4.340 0.000 0.000 0.214 75 L C 1.306 178.316 176.870 0.235 0.000 1.120 75 L CA 0.689 55.623 54.840 0.158 0.000 0.799 75 L CB -0.068 42.066 42.059 0.125 0.000 0.925 75 L HN 0.454 nan 8.230 nan 0.000 0.446 76 c N 0.054 118.816 118.600 0.270 0.000 2.626 76 c HA 0.115 4.685 4.570 0.000 0.000 0.266 76 c C 0.964 175.116 174.090 0.104 0.000 1.317 76 c CA -0.603 55.840 56.329 0.191 0.000 1.716 76 c CB -1.418 41.208 42.510 0.194 0.000 1.819 76 c HN 0.613 nan 8.230 nan 0.000 0.578 77 N N 1.617 120.370 118.700 0.087 0.000 2.738 77 N HA -0.184 4.557 4.740 0.000 0.000 0.249 77 N C -0.570 174.958 175.510 0.030 0.000 1.047 77 N CA 1.487 54.566 53.050 0.048 0.000 0.707 77 N CB -1.456 37.056 38.487 0.042 0.000 0.937 77 N HN 0.756 nan 8.380 nan 0.000 0.545 78 I N -4.183 116.403 120.570 0.026 0.000 2.894 78 I HA 0.630 4.800 4.170 0.000 0.000 0.302 78 I C -2.719 173.382 176.117 -0.026 0.000 1.188 78 I CA -2.386 58.914 61.300 0.001 0.000 1.014 78 I CB 2.837 40.838 38.000 0.002 0.000 1.242 78 I HN -0.301 nan 8.210 nan 0.000 0.430 79 P HA 0.133 nan 4.420 nan 0.000 0.271 79 P C 0.529 177.740 177.300 -0.149 0.000 1.216 79 P CA -0.150 62.899 63.100 -0.085 0.000 0.776 79 P CB 1.104 32.764 31.700 -0.066 0.000 0.881 80 c N 1.687 120.119 118.600 -0.280 0.000 2.411 80 c HA -0.136 4.434 4.570 0.000 0.000 0.279 80 c C 2.936 176.759 174.090 -0.445 0.000 1.288 80 c CA 1.762 57.757 56.329 -0.556 0.000 1.764 80 c CB -1.892 39.832 42.510 -1.310 0.000 1.974 80 c HN 0.720 nan 8.230 nan 0.000 0.498 81 S N 1.940 117.481 115.700 -0.265 0.000 2.419 81 S HA -0.134 4.336 4.470 0.000 0.000 0.235 81 S C 1.905 176.478 174.600 -0.045 0.000 1.019 81 S CA 1.367 59.509 58.200 -0.097 0.000 0.982 81 S CB -0.507 62.665 63.200 -0.045 0.000 0.789 81 S HN 0.656 nan 8.310 nan 0.000 0.490 82 A N 1.613 124.398 122.820 -0.058 0.000 2.070 82 A HA 0.210 4.530 4.320 0.000 0.000 0.220 82 A C 2.108 179.686 177.584 -0.010 0.000 1.159 82 A CA 1.050 53.071 52.037 -0.026 0.000 0.656 82 A CB -0.729 18.254 19.000 -0.029 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 L N -0.785 120.432 121.223 -0.009 0.000 2.610 83 L HA 0.074 4.414 4.340 0.000 0.000 0.232 83 L C 1.431 178.351 176.870 0.082 0.000 1.149 83 L CA 0.182 55.045 54.840 0.038 0.000 0.872 83 L CB -0.127 41.978 42.059 0.078 0.000 0.992 83 L HN 0.359 nan 8.230 nan 0.000 0.447 84 L N -1.846 119.425 121.223 0.080 0.000 2.640 84 L HA 0.147 4.487 4.340 0.000 0.000 0.230 84 L C 1.334 178.250 176.870 0.077 0.000 1.123 84 L CA -0.163 54.738 54.840 0.102 0.000 0.900 84 L CB 0.205 42.336 42.059 0.121 0.000 1.146 84 L HN 0.070 nan 8.230 nan 0.000 0.484 85 S N 0.164 115.897 115.700 0.055 0.000 2.573 85 S HA -0.031 4.439 4.470 0.000 0.000 0.277 85 S C 1.581 176.226 174.600 0.075 0.000 1.346 85 S CA 0.239 58.468 58.200 0.049 0.000 1.034 85 S CB 1.029 64.246 63.200 0.029 0.000 0.879 85 S HN 0.410 nan 8.310 nan 0.000 0.528 86 S N 1.926 117.665 115.700 0.065 0.000 2.442 86 S HA -0.083 4.387 4.470 0.000 0.000 0.236 86 S C 0.498 175.178 174.600 0.133 0.000 1.007 86 S CA 0.648 58.898 58.200 0.082 0.000 0.965 86 S CB -0.325 62.880 63.200 0.008 0.000 0.773 86 S HN 0.798 nan 8.310 nan 0.000 0.504 87 D N 1.924 122.373 120.400 0.081 0.000 2.316 87 D HA 0.178 4.818 4.640 0.000 0.000 0.245 87 D C 1.032 177.328 176.300 -0.007 0.000 1.171 87 D CA -0.654 53.384 54.000 0.064 0.000 0.856 87 D CB 0.829 41.656 40.800 0.044 0.000 1.090 87 D HN 0.467 nan 8.370 nan 0.000 0.476 88 I N 1.004 121.516 120.570 -0.097 0.000 3.564 88 I HA -0.019 4.151 4.170 0.000 0.000 0.294 88 I C 1.205 177.093 176.117 -0.381 0.000 1.289 88 I CA -0.156 60.996 61.300 -0.247 0.000 1.325 88 I CB -0.181 37.594 38.000 -0.374 0.000 1.039 88 I HN 0.091 nan 8.210 nan 0.000 0.474 89 T N 1.963 116.305 114.554 -0.354 0.000 2.635 89 T HA -0.241 4.109 4.350 0.000 0.000 0.267 89 T C 2.171 176.771 174.700 -0.167 0.000 1.040 89 T CA 2.180 64.119 62.100 -0.269 0.000 1.156 89 T CB -0.337 68.512 68.868 -0.032 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.430 90 A N 1.156 123.912 122.820 -0.106 0.000 1.902 90 A HA -0.113 4.207 4.320 0.000 0.000 0.217 90 A C 2.651 180.182 177.584 -0.089 0.000 1.181 90 A CA 2.089 54.082 52.037 -0.073 0.000 0.623 90 A CB -0.958 18.019 19.000 -0.039 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.611 115.025 115.700 -0.107 0.000 2.368 91 S HA -0.123 4.347 4.470 0.000 0.000 0.225 91 S C 1.919 176.415 174.600 -0.173 0.000 1.030 91 S CA 1.423 59.562 58.200 -0.101 0.000 0.999 91 S CB -0.423 62.720 63.200 -0.094 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.889 122.643 119.914 -0.266 0.000 2.295 92 V HA -0.167 3.953 4.120 0.000 0.000 0.246 92 V C 2.100 178.002 176.094 -0.320 0.000 1.049 92 V CA 1.614 63.699 62.300 -0.359 0.000 1.024 92 V CB -0.813 30.766 31.823 -0.407 0.000 0.648 92 V HN 0.413 nan 8.190 nan 0.000 0.447 93 N N -0.560 118.007 118.700 -0.222 0.000 2.149 93 N HA -0.186 4.554 4.740 0.000 0.000 0.188 93 N C 1.825 177.243 175.510 -0.153 0.000 1.019 93 N CA 1.767 54.712 53.050 -0.176 0.000 0.857 93 N CB -0.915 37.514 38.487 -0.096 0.000 0.997 93 N HN 0.554 nan 8.380 nan 0.000 0.426 94 c N 0.820 119.347 118.600 -0.120 0.000 2.466 94 c HA 0.171 4.742 4.570 0.000 0.000 0.278 94 c C 2.760 176.746 174.090 -0.173 0.000 1.288 94 c CA 0.874 57.143 56.329 -0.099 0.000 1.722 94 c CB -1.222 41.266 42.510 -0.037 0.000 2.017 94 c HN 0.475 nan 8.230 nan 0.000 0.488 95 A N 0.446 123.188 122.820 -0.130 0.000 1.940 95 A HA -0.219 4.101 4.320 0.000 0.000 0.219 95 A C 2.168 179.709 177.584 -0.072 0.000 1.176 95 A CA 1.955 53.995 52.037 0.005 0.000 0.631 95 A CB -0.581 18.388 19.000 -0.053 0.000 0.814 95 A HN 0.775 nan 8.150 nan 0.000 0.446 96 K N -0.215 120.004 120.400 -0.303 0.000 2.057 96 K HA -0.136 4.184 4.320 0.000 0.000 0.207 96 K C 2.074 178.651 176.600 -0.038 0.000 1.049 96 K CA 1.555 57.618 56.287 -0.374 0.000 0.931 96 K CB -0.162 31.904 32.500 -0.724 0.000 0.714 96 K HN 0.430 nan 8.250 nan 0.000 0.440 97 K N 0.775 121.121 120.400 -0.091 0.000 2.026 97 K HA -0.099 4.221 4.320 0.000 0.000 0.208 97 K C 2.164 178.653 176.600 -0.184 0.000 1.048 97 K CA 1.277 57.532 56.287 -0.053 0.000 0.929 97 K CB -0.186 32.304 32.500 -0.016 0.000 0.713 97 K HN 0.116 nan 8.250 nan 0.000 0.439 98 I N 0.525 120.808 120.570 -0.478 0.000 2.179 98 I HA -0.249 3.921 4.170 0.000 0.000 0.242 98 I C 2.332 178.276 176.117 -0.289 0.000 1.088 98 I CA 0.945 61.778 61.300 -0.777 0.000 1.357 98 I CB -0.240 37.097 38.000 -1.105 0.000 1.051 98 I HN -0.028 nan 8.210 nan 0.000 0.409 99 V N -0.111 119.813 119.914 0.016 0.000 3.078 99 V HA -0.156 3.964 4.120 0.000 0.000 0.265 99 V C 1.984 178.169 176.094 0.152 0.000 1.122 99 V CA 1.805 64.203 62.300 0.162 0.000 1.141 99 V CB -0.131 31.950 31.823 0.430 0.000 0.735 99 V HN 0.362 nan 8.190 nan 0.000 0.498 100 S N -0.583 115.198 115.700 0.135 0.000 2.575 100 S HA -0.013 4.457 4.470 0.000 0.000 0.215 100 S C 1.368 176.009 174.600 0.068 0.000 0.966 100 S CA 0.621 58.895 58.200 0.122 0.000 0.911 100 S CB 0.008 63.298 63.200 0.150 0.000 0.780 100 S HN 0.754 nan 8.310 nan 0.000 0.514 101 D N 0.931 121.353 120.400 0.037 0.000 2.312 101 D HA 0.093 4.733 4.640 0.000 0.000 0.211 101 D C 1.482 177.789 176.300 0.012 0.000 0.964 101 D CA 1.257 55.282 54.000 0.041 0.000 0.877 101 D CB 0.004 40.847 40.800 0.072 0.000 0.924 101 D HN 0.438 nan 8.370 nan 0.000 0.515 102 G N -0.448 108.360 108.800 0.015 0.000 3.345 102 G HA2 -0.199 3.761 3.960 0.000 0.000 0.199 102 G HA3 -0.199 3.761 3.960 0.000 0.000 0.199 102 G C 0.808 175.721 174.900 0.022 0.000 1.057 102 G CA -0.042 45.066 45.100 0.013 0.000 0.865 102 G HN 0.299 nan 8.290 nan 0.000 0.449 103 N N 1.212 119.918 118.700 0.010 0.000 2.214 103 N HA 0.435 5.175 4.740 0.000 0.000 0.214 103 N C 1.347 176.878 175.510 0.034 0.000 1.132 103 N CA 0.587 53.653 53.050 0.027 0.000 0.856 103 N CB 1.193 39.687 38.487 0.013 0.000 1.020 103 N HN 0.986 nan 8.380 nan 0.000 0.509 104 G N 1.875 110.695 108.800 0.035 0.000 2.582 104 G HA2 -0.381 3.579 3.960 0.000 0.000 0.288 104 G HA3 -0.381 3.579 3.960 0.000 0.000 0.288 104 G C 0.678 175.438 174.900 -0.233 0.000 1.247 104 G CA 0.184 45.296 45.100 0.020 0.000 0.972 104 G HN 0.190 nan 8.290 nan 0.000 0.557 105 M N 1.011 120.187 119.600 -0.707 0.000 2.618 105 M HA 0.047 4.527 4.480 0.000 0.000 0.240 105 M C 2.118 178.250 176.300 -0.279 0.000 1.123 105 M CA 0.959 55.692 55.300 -0.944 0.000 1.060 105 M CB -0.397 30.668 32.600 -2.559 0.000 1.535 105 M HN 0.548 nan 8.290 nan 0.000 0.507 106 N N 1.171 119.875 118.700 0.007 0.000 2.430 106 N HA -0.110 4.630 4.740 0.000 0.000 0.186 106 N C 1.726 177.310 175.510 0.122 0.000 1.032 106 N CA 1.083 54.293 53.050 0.266 0.000 0.893 106 N CB -0.162 38.459 38.487 0.223 0.000 0.957 106 N HN 0.342 nan 8.380 nan 0.000 0.442 107 A N 0.516 123.305 122.820 -0.053 0.000 1.986 107 A HA -0.146 4.174 4.320 0.000 0.000 0.220 107 A C 0.307 177.727 177.584 -0.274 0.000 1.171 107 A CA 0.818 52.702 52.037 -0.255 0.000 0.640 107 A CB -0.297 18.353 19.000 -0.583 0.000 0.811 107 A HN 0.367 nan 8.150 nan 0.000 0.451 108 W N 0.527 121.824 121.300 -0.005 0.000 2.367 108 W HA 0.366 5.026 4.660 -0.000 0.000 0.329 108 W C 0.706 177.305 176.519 0.132 0.000 1.066 108 W CA -0.795 56.582 57.345 0.054 0.000 1.435 108 W CB 0.671 30.142 29.460 0.020 0.000 1.296 108 W HN 0.026 nan 8.180 nan 0.000 0.401 109 V N 3.686 123.740 119.914 0.234 0.000 2.324 109 V HA -0.356 3.764 4.120 0.000 0.000 0.250 109 V C 2.342 178.538 176.094 0.169 0.000 1.060 109 V CA 2.654 65.058 62.300 0.173 0.000 1.042 109 V CB -1.014 30.870 31.823 0.102 0.000 0.650 109 V HN 0.674 nan 8.190 nan 0.000 0.450 110 A N -1.072 121.864 122.820 0.194 0.000 1.933 110 A HA -0.276 4.044 4.320 0.000 0.000 0.218 110 A C 1.931 179.602 177.584 0.145 0.000 1.175 110 A CA 1.846 53.963 52.037 0.133 0.000 0.628 110 A CB -0.852 18.243 19.000 0.157 0.000 0.814 110 A HN 0.759 nan 8.150 nan 0.000 0.444 111 W N 0.698 122.044 121.300 0.076 0.000 2.355 111 W HA -0.210 4.451 4.660 0.000 0.000 0.309 111 W C 2.410 178.939 176.519 0.016 0.000 1.206 111 W CA 2.155 59.508 57.345 0.012 0.000 1.284 111 W CB -0.230 29.199 29.460 -0.052 0.000 1.145 111 W HN 0.305 nan 8.180 nan 0.000 0.502 112 R N 0.286 120.868 120.500 0.138 0.000 2.091 112 R HA -0.203 4.138 4.340 0.000 0.000 0.238 112 R C 1.819 177.985 176.300 -0.222 0.000 1.136 112 R CA 2.051 58.082 56.100 -0.115 0.000 0.959 112 R CB -0.663 29.715 30.300 0.130 0.000 0.856 112 R HN 0.168 nan 8.270 nan 0.000 0.437 113 N N -0.001 118.626 118.700 -0.121 0.000 2.409 113 N HA -0.049 4.691 4.740 0.000 0.000 0.179 113 N C 0.993 176.381 175.510 -0.203 0.000 1.032 113 N CA 0.995 53.963 53.050 -0.137 0.000 0.898 113 N CB 0.203 38.638 38.487 -0.087 0.000 0.971 113 N HN 0.335 nan 8.380 nan 0.000 0.441 114 R N -1.792 118.558 120.500 -0.249 0.000 2.517 114 R HA 0.326 4.666 4.340 0.000 0.000 0.265 114 R C 0.929 177.119 176.300 -0.184 0.000 0.921 114 R CA 0.026 55.945 56.100 -0.301 0.000 1.054 114 R CB 0.530 30.474 30.300 -0.594 0.000 1.340 114 R HN 0.120 nan 8.270 nan 0.000 0.551 115 c N 0.478 118.899 118.600 -0.299 0.000 2.553 115 c HA 0.190 4.760 4.570 0.000 0.000 0.447 115 c C 0.963 174.743 174.090 -0.516 0.000 1.351 115 c CA -0.459 55.692 56.329 -0.297 0.000 2.354 115 c CB 0.165 42.488 42.510 -0.312 0.000 2.905 115 c HN 0.252 nan 8.230 nan 0.000 0.554 116 K N 1.279 121.053 120.400 -1.042 0.000 2.491 116 K HA 0.297 4.617 4.320 0.000 0.000 0.279 116 K C 1.176 177.552 176.600 -0.373 0.000 1.026 116 K CA 1.313 57.014 56.287 -0.976 0.000 1.070 116 K CB -0.198 31.576 32.500 -1.210 0.000 0.887 116 K HN 0.660 nan 8.250 nan 0.000 0.481 117 G N 2.437 111.131 108.800 -0.176 0.000 2.199 117 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 117 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 117 G C 0.262 175.140 174.900 -0.037 0.000 0.982 117 G CA 0.654 45.709 45.100 -0.074 0.000 0.632 117 G HN 0.863 nan 8.290 nan 0.000 0.529 118 T N -1.865 112.669 114.554 -0.033 0.000 2.824 118 T HA 0.508 4.858 4.350 0.000 0.000 0.277 118 T C 0.139 174.879 174.700 0.067 0.000 0.975 118 T CA 0.374 62.487 62.100 0.022 0.000 0.966 118 T CB 1.705 70.606 68.868 0.055 0.000 1.054 118 T HN 0.101 nan 8.240 nan 0.000 0.533 119 D N 1.031 121.473 120.400 0.070 0.000 2.600 119 D HA 0.096 4.736 4.640 0.000 0.000 0.226 119 D C 1.579 177.956 176.300 0.128 0.000 1.119 119 D CA -0.319 53.723 54.000 0.070 0.000 1.051 119 D CB -0.589 40.226 40.800 0.025 0.000 1.106 119 D HN 0.513 nan 8.370 nan 0.000 0.491 120 V N 1.535 121.570 119.914 0.200 0.000 2.913 120 V HA -0.249 3.872 4.120 0.000 0.000 0.260 120 V C 2.067 178.347 176.094 0.310 0.000 1.098 120 V CA 1.660 64.176 62.300 0.360 0.000 1.121 120 V CB -1.010 31.003 31.823 0.316 0.000 0.714 120 V HN 0.582 nan 8.190 nan 0.000 0.487 121 Q N 1.777 121.680 119.800 0.171 0.000 2.291 121 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 121 Q C 2.110 178.161 176.000 0.084 0.000 0.976 121 Q CA 1.949 57.829 55.803 0.129 0.000 0.875 121 Q CB -0.676 28.110 28.738 0.081 0.000 0.927 121 Q HN 0.632 nan 8.270 nan 0.000 0.450 122 A N 0.772 123.597 122.820 0.007 0.000 2.024 122 A HA -0.147 4.173 4.320 0.000 0.000 0.220 122 A C 1.365 178.837 177.584 -0.187 0.000 1.164 122 A CA 1.078 53.031 52.037 -0.140 0.000 0.643 122 A CB -1.076 17.761 19.000 -0.271 0.000 0.806 122 A HN 0.667 nan 8.150 nan 0.000 0.451 123 W N -0.007 121.329 121.300 0.060 0.000 2.595 123 W HA 0.074 4.734 4.660 -0.001 0.000 0.257 123 W C 1.681 178.230 176.519 0.051 0.000 1.267 123 W CA 0.889 58.275 57.345 0.067 0.000 1.300 123 W CB -0.100 29.410 29.460 0.084 0.000 1.120 123 W HN 0.514 nan 8.180 nan 0.000 0.618 124 I N -2.364 118.330 120.570 0.206 0.000 4.154 124 I HA 0.316 4.486 4.170 0.000 0.000 0.334 124 I C 1.075 177.234 176.117 0.069 0.000 1.371 124 I CA -0.590 60.788 61.300 0.130 0.000 1.110 124 I CB -0.341 37.734 38.000 0.124 0.000 1.085 124 I HN -0.315 nan 8.210 nan 0.000 0.398 125 R N 2.319 122.843 120.500 0.040 0.000 2.538 125 R HA 0.222 4.563 4.340 0.000 0.000 0.282 125 R C 1.265 177.571 176.300 0.010 0.000 1.009 125 R CA 1.630 57.737 56.100 0.011 0.000 1.063 125 R CB 0.277 30.563 30.300 -0.023 0.000 0.945 125 R HN 0.613 nan 8.270 nan 0.000 0.414 126 G N 2.795 111.602 108.800 0.010 0.000 2.284 126 G HA2 -0.314 3.646 3.960 0.000 0.000 0.247 126 G HA3 -0.314 3.646 3.960 0.000 0.000 0.247 126 G C 0.182 175.091 174.900 0.015 0.000 1.012 126 G CA 0.091 45.197 45.100 0.009 0.000 0.618 126 G HN 0.707 nan 8.290 nan 0.000 0.521 127 c N 1.632 120.245 118.600 0.023 0.000 2.653 127 c HA 0.497 5.067 4.570 0.000 0.000 0.421 127 c C 1.329 175.430 174.090 0.019 0.000 1.334 127 c CA -0.282 56.060 56.329 0.023 0.000 1.885 127 c CB 0.199 42.728 42.510 0.031 0.000 2.645 127 c HN 0.591 nan 8.230 nan 0.000 0.601 128 R N 3.000 123.509 120.500 0.015 0.000 2.288 128 R HA 0.516 4.856 4.340 0.000 0.000 0.330 128 R C -0.695 175.613 176.300 0.013 0.000 1.069 128 R CA 0.274 56.382 56.100 0.012 0.000 0.941 128 R CB -0.044 30.261 30.300 0.010 0.000 0.998 128 R HN 0.717 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 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