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 2q7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDQETVGNVV LLAIVTLISV VQNGFFAHKV EHESRTQNGR SFQRTGTLAF DATA SEQUENCE ERVYTANQNC VDAYPTFLAV LWSAGLLCSQ VPAAFAGLMY LFVRQKYFVG DATA SEQUENCE YLGERTQSTP GYIFGKRIIL FLFLMSVAGI FNYYLIFFFG SDFENYIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 4.218 124.615 120.400 -0.005 0.000 2.402 2 D HA -0.042 4.597 4.640 -0.001 0.000 0.268 2 D C 0.793 177.094 176.300 0.001 0.000 1.294 2 D CA 0.168 54.166 54.000 -0.003 0.000 0.945 2 D CB 0.881 41.678 40.800 -0.005 0.000 1.112 2 D HN 0.805 nan 8.370 nan 0.000 0.517 3 Q N 2.211 122.012 119.800 0.002 0.000 2.268 3 Q HA -0.317 4.022 4.340 -0.001 0.000 0.213 3 Q C 1.762 177.766 176.000 0.005 0.000 0.995 3 Q CA 2.018 57.823 55.803 0.004 0.000 0.901 3 Q CB 0.008 28.748 28.738 0.003 0.000 0.921 3 Q HN 0.609 nan 8.270 nan 0.000 0.421 4 E N -0.413 119.789 120.200 0.003 0.000 2.007 4 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 4 E C 1.867 178.471 176.600 0.007 0.000 0.999 4 E CA 2.439 58.842 56.400 0.004 0.000 0.811 4 E CB -0.640 29.060 29.700 0.001 0.000 0.762 4 E HN 0.624 nan 8.360 nan 0.000 0.450 5 T N 0.564 115.122 114.554 0.006 0.000 2.607 5 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 5 T C 2.253 176.966 174.700 0.022 0.000 1.049 5 T CA 2.833 64.939 62.100 0.011 0.000 1.162 5 T CB -1.440 67.430 68.868 0.004 0.000 0.863 5 T HN 0.131 nan 8.240 nan 0.000 0.424 6 V N 1.828 121.754 119.914 0.020 0.000 2.439 6 V HA -0.079 4.041 4.120 -0.001 0.000 0.253 6 V C 2.930 179.043 176.094 0.032 0.000 1.074 6 V CA 1.685 64.003 62.300 0.030 0.000 1.076 6 V CB -2.088 29.748 31.823 0.022 0.000 0.664 6 V HN 0.643 nan 8.190 nan 0.000 0.461 7 G N 2.040 110.852 108.800 0.021 0.000 2.459 7 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 7 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 7 G C 1.053 175.964 174.900 0.018 0.000 1.183 7 G CA 0.895 46.005 45.100 0.017 0.000 0.776 7 G HN 0.823 nan 8.290 nan 0.000 0.552 8 N N -0.042 118.671 118.700 0.021 0.000 2.441 8 N HA 0.251 4.990 4.740 -0.001 0.000 0.225 8 N C 0.649 176.184 175.510 0.041 0.000 1.208 8 N CA 0.341 53.404 53.050 0.021 0.000 0.847 8 N CB 0.932 39.428 38.487 0.016 0.000 1.121 8 N HN 0.304 nan 8.380 nan 0.000 0.479 9 V N -2.980 116.968 119.914 0.057 0.000 3.188 9 V HA 0.033 4.152 4.120 -0.001 0.000 0.258 9 V C 1.341 177.485 176.094 0.084 0.000 1.702 9 V CA -0.095 62.275 62.300 0.116 0.000 1.020 9 V CB -0.071 31.887 31.823 0.224 0.000 0.884 9 V HN 0.044 nan 8.190 nan 0.000 0.399 10 V N 1.787 121.736 119.914 0.057 0.000 2.357 10 V HA -0.295 3.825 4.120 -0.001 0.000 0.257 10 V C 2.487 178.592 176.094 0.017 0.000 1.082 10 V CA 2.825 65.152 62.300 0.044 0.000 1.078 10 V CB -0.716 31.122 31.823 0.025 0.000 0.663 10 V HN 0.537 nan 8.190 nan 0.000 0.455 11 L N -1.020 120.188 121.223 -0.024 0.000 2.044 11 L HA -0.068 4.272 4.340 -0.001 0.000 0.205 11 L C 2.221 179.017 176.870 -0.123 0.000 1.075 11 L CA 1.744 56.549 54.840 -0.060 0.000 0.747 11 L CB -1.305 40.712 42.059 -0.070 0.000 0.903 11 L HN 0.282 nan 8.230 nan 0.000 0.435 12 L N -0.878 120.185 121.223 -0.266 0.000 2.201 12 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 12 L C 2.636 179.358 176.870 -0.248 0.000 1.105 12 L CA 0.945 55.412 54.840 -0.622 0.000 0.775 12 L CB -1.023 40.090 42.059 -1.576 0.000 0.913 12 L HN 0.189 nan 8.230 nan 0.000 0.440 13 A N 0.741 123.607 122.820 0.077 0.000 1.855 13 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 13 A C 2.285 179.948 177.584 0.131 0.000 1.191 13 A CA 1.307 53.485 52.037 0.235 0.000 0.613 13 A CB -0.584 18.531 19.000 0.192 0.000 0.829 13 A HN 0.266 nan 8.150 nan 0.000 0.442 14 I N -0.649 119.962 120.570 0.067 0.000 2.052 14 I HA -0.289 3.880 4.170 -0.001 0.000 0.235 14 I C 2.495 178.654 176.117 0.071 0.000 1.046 14 I CA 1.928 63.261 61.300 0.056 0.000 1.308 14 I CB -0.480 37.536 38.000 0.026 0.000 1.031 14 I HN 0.279 nan 8.210 nan 0.000 0.395 15 V N 0.422 120.362 119.914 0.044 0.000 2.317 15 V HA -0.380 3.739 4.120 -0.001 0.000 0.251 15 V C 2.386 178.572 176.094 0.153 0.000 1.065 15 V CA 2.954 65.304 62.300 0.082 0.000 1.049 15 V CB -0.616 31.226 31.823 0.031 0.000 0.651 15 V HN 0.537 nan 8.190 nan 0.000 0.450 16 T N 0.767 115.409 114.554 0.147 0.000 2.708 16 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 16 T C 1.768 176.614 174.700 0.243 0.000 1.037 16 T CA 1.721 63.975 62.100 0.258 0.000 1.146 16 T CB -0.317 68.759 68.868 0.347 0.000 0.865 16 T HN 0.318 nan 8.240 nan 0.000 0.435 17 L N 0.594 121.923 121.223 0.176 0.000 2.275 17 L HA 0.026 4.365 4.340 -0.001 0.000 0.215 17 L C 2.060 178.993 176.870 0.105 0.000 1.119 17 L CA 1.048 55.967 54.840 0.131 0.000 0.790 17 L CB -1.221 40.897 42.059 0.099 0.000 0.919 17 L HN 0.231 nan 8.230 nan 0.000 0.443 18 I N -0.367 120.273 120.570 0.117 0.000 2.110 18 I HA -0.224 3.945 4.170 -0.001 0.000 0.236 18 I C 2.678 178.848 176.117 0.088 0.000 1.068 18 I CA 1.620 62.980 61.300 0.099 0.000 1.333 18 I CB -1.118 36.954 38.000 0.119 0.000 1.054 18 I HN 0.285 nan 8.210 nan 0.000 0.402 19 S N -0.193 115.601 115.700 0.158 0.000 2.400 19 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 19 S C 2.149 176.734 174.600 -0.025 0.000 1.025 19 S CA 1.276 59.556 58.200 0.133 0.000 0.993 19 S CB -1.282 62.178 63.200 0.435 0.000 0.808 19 S HN 0.246 nan 8.310 nan 0.000 0.478 20 V N 0.909 120.869 119.914 0.077 0.000 2.343 20 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 20 V C 2.530 178.587 176.094 -0.062 0.000 1.051 20 V CA 1.751 64.065 62.300 0.024 0.000 1.036 20 V CB -0.413 31.473 31.823 0.105 0.000 0.654 20 V HN 0.505 nan 8.190 nan 0.000 0.451 21 V N 0.021 119.913 119.914 -0.038 0.000 2.407 21 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 21 V C 2.518 178.549 176.094 -0.105 0.000 1.041 21 V CA 2.291 64.561 62.300 -0.050 0.000 1.040 21 V CB -0.197 31.616 31.823 -0.016 0.000 0.671 21 V HN 0.845 nan 8.190 nan 0.000 0.455 22 Q N -0.305 119.397 119.800 -0.163 0.000 2.170 22 Q HA -0.254 4.085 4.340 -0.001 0.000 0.203 22 Q C 1.825 177.397 176.000 -0.713 0.000 0.976 22 Q CA 2.344 57.964 55.803 -0.305 0.000 0.858 22 Q CB -0.402 28.152 28.738 -0.306 0.000 0.907 22 Q HN 0.575 nan 8.270 nan 0.000 0.433 23 N N 0.848 119.177 118.700 -0.618 0.000 2.043 23 N HA -0.110 4.629 4.740 -0.001 0.000 0.193 23 N C 1.825 177.131 175.510 -0.340 0.000 1.037 23 N CA 1.743 54.418 53.050 -0.625 0.000 0.851 23 N CB -0.927 37.267 38.487 -0.489 0.000 1.027 23 N HN 0.496 nan 8.380 nan 0.000 0.422 24 G N -0.326 108.374 108.800 -0.167 0.000 2.479 24 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 24 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 24 G C 1.308 176.251 174.900 0.073 0.000 1.115 24 G CA 0.373 45.455 45.100 -0.030 0.000 0.757 24 G HN 0.311 nan 8.290 nan 0.000 0.560 25 F N 1.366 121.244 119.950 -0.120 0.000 2.074 25 F HA 0.139 4.665 4.527 -0.001 0.000 0.293 25 F C 2.176 178.104 175.800 0.214 0.000 1.116 25 F CA 0.101 58.118 58.000 0.027 0.000 1.212 25 F CB -0.683 38.310 39.000 -0.012 0.000 0.998 25 F HN 0.098 nan 8.300 nan 0.000 0.471 26 F N 1.408 120.923 119.950 -0.725 0.000 2.154 26 F HA -0.136 4.390 4.527 -0.001 0.000 0.301 26 F C 2.695 178.270 175.800 -0.374 0.000 1.087 26 F CA 0.886 58.249 58.000 -1.061 0.000 1.274 26 F CB -2.045 36.237 39.000 -1.197 0.000 1.009 26 F HN 0.164 nan 8.300 nan 0.000 0.485 27 A N -1.520 121.316 122.820 0.026 0.000 2.206 27 A HA -0.134 4.185 4.320 -0.001 0.000 0.211 27 A C 1.856 179.525 177.584 0.141 0.000 1.158 27 A CA 1.322 53.420 52.037 0.101 0.000 0.761 27 A CB -1.093 17.956 19.000 0.081 0.000 0.801 27 A HN 0.539 nan 8.150 nan 0.000 0.473 28 H N -1.156 117.949 119.070 0.059 0.000 2.439 28 H HA 0.194 4.749 4.556 -0.001 0.000 0.299 28 H C 1.420 176.805 175.328 0.095 0.000 1.033 28 H CA 1.104 57.212 56.048 0.099 0.000 1.348 28 H CB 0.110 29.980 29.762 0.180 0.000 1.449 28 H HN 0.088 nan 8.280 nan 0.000 0.544 29 K N 0.347 120.748 120.400 0.002 0.000 2.555 29 K HA 0.050 4.369 4.320 -0.001 0.000 0.193 29 K C 1.486 178.112 176.600 0.043 0.000 1.032 29 K CA 0.348 56.603 56.287 -0.053 0.000 1.004 29 K CB -0.215 32.304 32.500 0.031 0.000 0.804 29 K HN 0.271 nan 8.250 nan 0.000 0.496 30 V N -0.111 119.858 119.914 0.091 0.000 3.174 30 V HA -0.031 4.088 4.120 -0.001 0.000 0.254 30 V C 1.774 177.872 176.094 0.008 0.000 1.120 30 V CA 0.827 63.240 62.300 0.189 0.000 1.114 30 V CB 0.185 32.208 31.823 0.332 0.000 0.756 30 V HN 0.138 nan 8.190 nan 0.000 0.467 31 E N -0.390 119.756 120.200 -0.090 0.000 2.076 31 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 31 E C 2.105 178.590 176.600 -0.191 0.000 0.979 31 E CA 1.036 57.314 56.400 -0.203 0.000 0.807 31 E CB -0.342 29.271 29.700 -0.145 0.000 0.761 31 E HN 0.632 nan 8.360 nan 0.000 0.454 32 H N 0.142 119.045 119.070 -0.278 0.000 2.319 32 H HA -0.134 4.421 4.556 -0.001 0.000 0.297 32 H C 1.423 176.620 175.328 -0.218 0.000 1.097 32 H CA 1.536 57.448 56.048 -0.227 0.000 1.285 32 H CB 0.544 30.194 29.762 -0.187 0.000 1.368 32 H HN 0.086 nan 8.280 nan 0.000 0.495 33 E N -0.202 119.942 120.200 -0.094 0.000 2.208 33 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 33 E C 2.158 178.329 176.600 -0.714 0.000 0.988 33 E CA 0.403 56.674 56.400 -0.216 0.000 0.828 33 E CB -0.223 29.524 29.700 0.077 0.000 0.763 33 E HN 0.210 nan 8.360 nan 0.000 0.478 34 S N -0.207 114.966 115.700 -0.878 0.000 2.528 34 S HA 0.018 4.487 4.470 -0.001 0.000 0.219 34 S C 1.664 175.967 174.600 -0.495 0.000 0.985 34 S CA 0.240 57.837 58.200 -1.006 0.000 0.914 34 S CB 0.205 62.878 63.200 -0.878 0.000 0.776 34 S HN -0.053 nan 8.310 nan 0.000 0.526 35 R N 1.163 121.435 120.500 -0.381 0.000 2.105 35 R HA 0.131 4.470 4.340 -0.001 0.000 0.214 35 R C 2.302 178.477 176.300 -0.209 0.000 1.091 35 R CA 1.590 57.535 56.100 -0.258 0.000 1.007 35 R CB -1.454 28.703 30.300 -0.237 0.000 0.912 35 R HN 0.548 nan 8.270 nan 0.000 0.450 36 T N -1.432 112.991 114.554 -0.218 0.000 3.154 36 T HA -0.110 4.240 4.350 -0.001 0.000 0.270 36 T C 0.624 175.258 174.700 -0.111 0.000 1.193 36 T CA 0.876 62.882 62.100 -0.157 0.000 1.056 36 T CB -0.063 68.724 68.868 -0.135 0.000 0.848 36 T HN -0.014 nan 8.240 nan 0.000 0.584 37 Q N -0.361 119.369 119.800 -0.117 0.000 2.520 37 Q HA 0.328 4.667 4.340 -0.001 0.000 0.379 37 Q C -0.491 175.474 176.000 -0.059 0.000 0.613 37 Q CA -0.723 55.039 55.803 -0.069 0.000 0.980 37 Q CB -0.276 28.441 28.738 -0.035 0.000 1.044 37 Q HN 0.059 nan 8.270 nan 0.000 0.473 38 N N 0.470 119.156 118.700 -0.024 0.000 2.523 38 N HA 0.052 4.791 4.740 -0.001 0.000 0.208 38 N C 0.441 175.957 175.510 0.009 0.000 1.313 38 N CA 0.728 53.774 53.050 -0.006 0.000 0.853 38 N CB -0.144 38.349 38.487 0.009 0.000 1.090 38 N HN 0.578 nan 8.380 nan 0.000 0.463 39 G N 0.213 108.999 108.800 -0.024 0.000 2.807 39 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.207 39 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.207 39 G C 0.611 175.523 174.900 0.021 0.000 1.151 39 G CA -0.228 44.878 45.100 0.010 0.000 0.800 39 G HN 0.314 nan 8.290 nan 0.000 0.523 40 R N 0.631 121.130 120.500 -0.001 0.000 3.247 40 R HA 0.425 4.764 4.340 -0.001 0.000 0.212 40 R C 0.238 176.556 176.300 0.030 0.000 1.604 40 R CA 0.192 56.291 56.100 -0.001 0.000 1.279 40 R CB -0.043 30.249 30.300 -0.015 0.000 1.277 40 R HN 0.068 nan 8.270 nan 0.000 0.669 41 S N 0.815 116.555 115.700 0.066 0.000 4.419 41 S HA -0.130 4.340 4.470 -0.001 0.000 0.086 41 S C -0.443 174.256 174.600 0.166 0.000 0.959 41 S CA -0.506 57.744 58.200 0.083 0.000 0.909 41 S CB -0.792 62.439 63.200 0.050 0.000 0.574 41 S HN 0.682 nan 8.310 nan 0.000 0.787 42 F N 2.796 122.728 119.950 -0.031 0.000 2.667 42 F HA -0.187 4.339 4.527 -0.001 0.000 0.250 42 F C 0.005 175.811 175.800 0.010 0.000 1.029 42 F CA 0.654 58.637 58.000 -0.029 0.000 0.944 42 F CB -1.162 37.820 39.000 -0.030 0.000 0.994 42 F HN 0.370 nan 8.300 nan 0.000 0.842 43 Q N 3.588 123.512 119.800 0.205 0.000 2.281 43 Q HA 0.100 4.439 4.340 -0.001 0.000 0.267 43 Q C 1.041 177.084 176.000 0.071 0.000 1.053 43 Q CA 0.044 55.889 55.803 0.069 0.000 0.905 43 Q CB 0.186 28.984 28.738 0.099 0.000 1.195 43 Q HN 0.668 nan 8.270 nan 0.000 0.398 44 R N 0.400 120.746 120.500 -0.256 0.000 4.902 44 R HA 0.122 4.461 4.340 -0.001 0.000 0.201 44 R C -0.031 176.071 176.300 -0.330 0.000 2.020 44 R CA 0.024 55.851 56.100 -0.454 0.000 1.674 44 R CB -0.106 29.866 30.300 -0.547 0.000 1.349 44 R HN 0.405 nan 8.270 nan 0.000 0.813 45 T N -1.140 113.298 114.554 -0.193 0.000 4.838 45 T HA 0.151 4.500 4.350 -0.001 0.000 0.168 45 T C 0.841 175.572 174.700 0.053 0.000 0.746 45 T CA -0.004 61.995 62.100 -0.168 0.000 1.064 45 T CB -0.426 68.383 68.868 -0.098 0.000 0.863 45 T HN 0.458 nan 8.240 nan 0.000 0.466 46 G N 1.642 110.656 108.800 0.357 0.000 2.421 46 G HA2 0.378 4.337 3.960 -0.001 0.000 0.217 46 G HA3 0.378 4.337 3.960 -0.001 0.000 0.217 46 G C 0.673 175.724 174.900 0.252 0.000 1.143 46 G CA 1.257 46.691 45.100 0.557 0.000 0.784 46 G HN 1.926 nan 8.290 nan 0.000 0.541 47 T N -4.530 110.119 114.554 0.158 0.000 1.129 47 T HA -0.057 4.292 4.350 -0.001 0.000 0.747 47 T C 0.539 175.280 174.700 0.067 0.000 1.035 47 T CA 0.154 62.297 62.100 0.071 0.000 3.817 47 T CB -0.915 67.984 68.868 0.052 0.000 2.249 47 T HN 1.512 nan 8.240 nan 0.000 0.409 48 L N 0.937 122.171 121.223 0.019 0.000 3.275 48 L HA -0.354 3.985 4.340 -0.001 0.000 0.212 48 L C 2.438 179.312 176.870 0.008 0.000 3.334 48 L CA 4.422 59.265 54.840 0.005 0.000 0.606 48 L CB -1.788 40.275 42.059 0.007 0.000 2.475 48 L HN 1.951 nan 8.230 nan 0.000 0.415 49 A N -2.620 120.228 122.820 0.047 0.000 1.943 49 A HA 0.038 4.357 4.320 -0.001 0.000 0.213 49 A C 1.975 179.632 177.584 0.122 0.000 1.181 49 A CA 1.080 53.148 52.037 0.051 0.000 0.653 49 A CB -0.616 18.416 19.000 0.053 0.000 0.833 49 A HN 0.620 nan 8.150 nan 0.000 0.451 50 F N 1.117 121.060 119.950 -0.012 0.000 2.335 50 F HA 0.142 4.668 4.527 -0.001 0.000 0.296 50 F C 1.733 177.553 175.800 0.034 0.000 1.091 50 F CA 1.283 59.294 58.000 0.019 0.000 1.399 50 F CB -0.278 38.740 39.000 0.030 0.000 1.067 50 F HN 0.318 nan 8.300 nan 0.000 0.520 51 E N -0.389 119.736 120.200 -0.125 0.000 2.299 51 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 51 E C 2.081 178.575 176.600 -0.177 0.000 0.998 51 E CA 0.250 56.504 56.400 -0.243 0.000 0.851 51 E CB 0.074 29.673 29.700 -0.169 0.000 0.795 51 E HN 0.228 nan 8.360 nan 0.000 0.492 52 R N -0.189 120.230 120.500 -0.136 0.000 2.127 52 R HA -0.001 4.338 4.340 -0.001 0.000 0.217 52 R C 2.000 178.102 176.300 -0.331 0.000 1.074 52 R CA 0.441 56.405 56.100 -0.226 0.000 0.991 52 R CB 0.172 30.382 30.300 -0.150 0.000 0.895 52 R HN -0.003 nan 8.270 nan 0.000 0.450 53 V N -0.747 119.067 119.914 -0.166 0.000 2.331 53 V HA -0.174 3.946 4.120 -0.001 0.000 0.242 53 V C 1.561 177.655 176.094 0.001 0.000 1.034 53 V CA 1.289 63.505 62.300 -0.140 0.000 1.027 53 V CB -0.459 31.373 31.823 0.016 0.000 0.667 53 V HN 0.297 nan 8.190 nan 0.000 0.457 54 Y N 1.090 121.363 120.300 -0.045 0.000 2.315 54 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 54 Y C 2.533 178.382 175.900 -0.085 0.000 1.154 54 Y CA 2.047 60.137 58.100 -0.016 0.000 1.229 54 Y CB -0.549 37.815 38.460 -0.159 0.000 0.980 54 Y HN 0.209 nan 8.280 nan 0.000 0.540 55 T N -0.245 114.170 114.554 -0.231 0.000 2.698 55 T HA -0.085 4.265 4.350 -0.001 0.000 0.260 55 T C 2.143 176.623 174.700 -0.368 0.000 1.044 55 T CA 1.495 63.392 62.100 -0.339 0.000 1.149 55 T CB -0.653 67.984 68.868 -0.385 0.000 0.864 55 T HN 0.422 nan 8.240 nan 0.000 0.419 56 A N 2.707 125.168 122.820 -0.598 0.000 1.948 56 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 56 A C 2.175 179.793 177.584 0.056 0.000 1.177 56 A CA 2.153 53.902 52.037 -0.480 0.000 0.636 56 A CB -0.873 17.668 19.000 -0.765 0.000 0.815 56 A HN 0.645 nan 8.150 nan 0.000 0.449 57 N N -0.543 118.252 118.700 0.158 0.000 2.062 57 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 57 N C 1.405 176.943 175.510 0.046 0.000 1.042 57 N CA 1.758 54.894 53.050 0.144 0.000 0.845 57 N CB -0.458 38.141 38.487 0.186 0.000 1.024 57 N HN 0.315 nan 8.380 nan 0.000 0.424 58 Q N 0.533 120.262 119.800 -0.118 0.000 2.476 58 Q HA 0.099 4.438 4.340 -0.001 0.000 0.215 58 Q C -0.026 176.045 176.000 0.117 0.000 0.966 58 Q CA 0.478 56.208 55.803 -0.122 0.000 0.976 58 Q CB -0.368 28.098 28.738 -0.454 0.000 0.988 58 Q HN 0.414 nan 8.270 nan 0.000 0.526 59 N N -2.867 115.970 118.700 0.228 0.000 2.297 59 N HA 0.070 4.809 4.740 -0.001 0.000 0.208 59 N C 0.338 176.065 175.510 0.361 0.000 1.176 59 N CA 0.154 53.457 53.050 0.422 0.000 0.882 59 N CB 0.108 38.944 38.487 0.581 0.000 1.134 59 N HN 0.179 nan 8.380 nan 0.000 0.489 60 C N -0.368 119.134 119.300 0.336 0.000 2.551 60 C HA 0.286 4.745 4.460 -0.001 0.000 0.277 60 C C 2.369 177.556 174.990 0.328 0.000 1.349 60 C CA 0.001 59.246 59.018 0.379 0.000 1.750 60 C CB -0.318 27.622 27.740 0.333 0.000 2.058 60 C HN 0.129 nan 8.230 nan 0.000 0.518 61 V N 1.659 121.717 119.914 0.240 0.000 2.970 61 V HA -0.100 4.019 4.120 -0.001 0.000 0.260 61 V C 1.610 177.842 176.094 0.231 0.000 1.100 61 V CA 1.963 64.391 62.300 0.214 0.000 1.122 61 V CB -0.495 31.415 31.823 0.146 0.000 0.721 61 V HN 0.585 nan 8.190 nan 0.000 0.483 62 D N 0.043 120.571 120.400 0.214 0.000 2.346 62 D HA 0.101 4.740 4.640 -0.001 0.000 0.206 62 D C 1.987 178.366 176.300 0.131 0.000 1.001 62 D CA 1.084 55.184 54.000 0.165 0.000 0.871 62 D CB 0.335 41.237 40.800 0.170 0.000 0.943 62 D HN 0.475 nan 8.370 nan 0.000 0.518 63 A N 0.299 123.239 122.820 0.199 0.000 1.984 63 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 63 A C 1.977 179.761 177.584 0.334 0.000 1.173 63 A CA 0.243 52.405 52.037 0.208 0.000 0.673 63 A CB -0.635 18.557 19.000 0.320 0.000 0.830 63 A HN 0.072 nan 8.150 nan 0.000 0.453 64 Y N 1.848 122.301 120.300 0.254 0.000 2.002 64 Y HA -0.220 4.329 4.550 -0.001 0.000 0.268 64 Y C -0.352 175.692 175.900 0.240 0.000 1.177 64 Y CA 2.471 60.745 58.100 0.289 0.000 1.111 64 Y CB -1.402 37.198 38.460 0.234 0.000 0.952 64 Y HN 0.271 nan 8.280 nan 0.000 0.491 65 P HA -0.185 nan 4.420 nan 0.000 0.212 65 P C 1.394 178.660 177.300 -0.056 0.000 1.178 65 P CA 3.133 66.209 63.100 -0.040 0.000 0.915 65 P CB -0.600 31.123 31.700 0.038 0.000 0.788 66 T N -2.390 112.166 114.554 0.003 0.000 3.077 66 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 66 T C 1.436 176.118 174.700 -0.029 0.000 1.146 66 T CA 0.800 62.890 62.100 -0.015 0.000 1.091 66 T CB -0.896 67.968 68.868 -0.007 0.000 0.892 66 T HN 0.108 nan 8.240 nan 0.000 0.533 67 F N 1.178 120.996 119.950 -0.220 0.000 2.315 67 F HA 0.330 4.856 4.527 -0.001 0.000 0.284 67 F C 1.683 177.292 175.800 -0.318 0.000 1.049 67 F CA -0.146 57.623 58.000 -0.384 0.000 1.323 67 F CB -0.682 37.936 39.000 -0.636 0.000 1.113 67 F HN -0.073 nan 8.300 nan 0.000 0.544 68 L N 1.448 122.281 121.223 -0.651 0.000 2.081 68 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 68 L C 2.637 179.316 176.870 -0.318 0.000 1.080 68 L CA 1.805 56.258 54.840 -0.646 0.000 0.754 68 L CB -1.900 39.892 42.059 -0.445 0.000 0.893 68 L HN 0.375 nan 8.230 nan 0.000 0.433 69 A N -0.355 122.322 122.820 -0.240 0.000 1.849 69 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 69 A C 2.231 179.721 177.584 -0.156 0.000 1.225 69 A CA 3.200 55.153 52.037 -0.141 0.000 0.653 69 A CB -1.401 17.538 19.000 -0.101 0.000 0.844 69 A HN 0.395 nan 8.150 nan 0.000 0.453 70 V N -1.582 118.217 119.914 -0.191 0.000 2.867 70 V HA -0.137 3.982 4.120 -0.001 0.000 0.260 70 V C 2.078 177.976 176.094 -0.326 0.000 1.099 70 V CA 1.855 64.031 62.300 -0.206 0.000 1.122 70 V CB -0.937 30.816 31.823 -0.116 0.000 0.708 70 V HN 0.529 nan 8.190 nan 0.000 0.490 71 L N -1.511 119.411 121.223 -0.502 0.000 2.141 71 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 71 L C 2.183 178.693 176.870 -0.599 0.000 1.094 71 L CA 2.201 56.634 54.840 -0.678 0.000 0.763 71 L CB -0.128 41.259 42.059 -1.120 0.000 0.908 71 L HN 0.498 nan 8.230 nan 0.000 0.437 72 W N -0.810 120.293 121.300 -0.329 0.000 2.644 72 W HA 0.047 4.706 4.660 -0.001 0.000 0.279 72 W C 2.756 179.148 176.519 -0.211 0.000 1.164 72 W CA 0.559 57.762 57.345 -0.237 0.000 1.457 72 W CB -0.528 28.801 29.460 -0.218 0.000 1.087 72 W HN -0.088 nan 8.180 nan 0.000 0.573 73 S N 0.665 116.367 115.700 0.003 0.000 2.387 73 S HA -0.225 4.245 4.470 -0.001 0.000 0.230 73 S C 1.770 176.286 174.600 -0.140 0.000 1.035 73 S CA 1.639 59.786 58.200 -0.088 0.000 1.014 73 S CB -0.701 62.415 63.200 -0.140 0.000 0.836 73 S HN 0.257 nan 8.310 nan 0.000 0.466 74 A N 0.361 123.067 122.820 -0.191 0.000 2.251 74 A HA 0.466 4.785 4.320 -0.001 0.000 0.209 74 A C 1.899 179.368 177.584 -0.192 0.000 1.187 74 A CA 0.738 52.640 52.037 -0.224 0.000 0.823 74 A CB -0.365 18.439 19.000 -0.326 0.000 0.846 74 A HN 0.490 nan 8.150 nan 0.000 0.486 75 G N -0.845 107.854 108.800 -0.167 0.000 2.608 75 G HA2 0.225 4.184 3.960 -0.001 0.000 0.210 75 G HA3 0.225 4.184 3.960 -0.001 0.000 0.210 75 G C 1.158 176.022 174.900 -0.059 0.000 1.139 75 G CA 0.427 45.432 45.100 -0.159 0.000 0.812 75 G HN 0.269 nan 8.290 nan 0.000 0.529 76 L N 0.120 121.335 121.223 -0.014 0.000 2.262 76 L HA 0.336 4.675 4.340 -0.001 0.000 0.197 76 L C 2.182 179.027 176.870 -0.041 0.000 1.073 76 L CA 0.524 55.363 54.840 -0.002 0.000 0.800 76 L CB -1.513 40.558 42.059 0.021 0.000 0.987 76 L HN 0.053 nan 8.230 nan 0.000 0.470 77 L N -0.511 120.670 121.223 -0.069 0.000 2.721 77 L HA -0.048 4.291 4.340 -0.001 0.000 0.241 77 L C 0.383 177.211 176.870 -0.069 0.000 1.168 77 L CA 0.546 55.334 54.840 -0.087 0.000 0.866 77 L CB -0.872 41.110 42.059 -0.128 0.000 0.996 77 L HN 0.396 nan 8.230 nan 0.000 0.451 78 C N -0.845 118.420 119.300 -0.058 0.000 3.193 78 C HA 0.276 4.735 4.460 -0.001 0.000 0.443 78 C C -0.141 174.826 174.990 -0.038 0.000 0.949 78 C CA -0.971 58.023 59.018 -0.041 0.000 1.110 78 C CB -0.062 27.649 27.740 -0.049 0.000 1.558 78 C HN 0.507 nan 8.230 nan 0.000 0.643 79 S N 3.880 119.573 115.700 -0.013 0.000 4.675 79 S HA -0.243 4.226 4.470 -0.001 0.000 0.560 79 S C 0.686 175.271 174.600 -0.025 0.000 0.914 79 S CA 1.368 59.565 58.200 -0.004 0.000 1.180 79 S CB 0.079 63.294 63.200 0.025 0.000 2.211 79 S HN 1.156 nan 8.310 nan 0.000 0.332 80 Q N 2.144 121.926 119.800 -0.030 0.000 2.472 80 Q HA -0.032 4.308 4.340 -0.001 0.000 0.208 80 Q C 1.689 177.660 176.000 -0.048 0.000 0.958 80 Q CA 1.187 56.953 55.803 -0.060 0.000 0.932 80 Q CB -0.010 28.700 28.738 -0.046 0.000 1.007 80 Q HN 1.001 nan 8.270 nan 0.000 0.508 81 V N -0.125 119.786 119.914 -0.005 0.000 2.341 81 V HA 0.065 4.184 4.120 -0.001 0.000 0.240 81 V C -0.987 175.162 176.094 0.093 0.000 1.035 81 V CA 0.719 63.035 62.300 0.027 0.000 1.033 81 V CB -1.002 30.839 31.823 0.029 0.000 0.678 81 V HN 0.202 nan 8.190 nan 0.000 0.464 82 P HA -0.064 nan 4.420 nan 0.000 0.216 82 P C 1.873 179.287 177.300 0.190 0.000 1.153 82 P CA 2.536 65.772 63.100 0.226 0.000 0.848 82 P CB -0.308 31.544 31.700 0.252 0.000 0.787 83 A N 0.903 123.744 122.820 0.036 0.000 1.892 83 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 83 A C 2.530 180.054 177.584 -0.100 0.000 1.188 83 A CA 2.614 54.581 52.037 -0.117 0.000 0.631 83 A CB -1.644 17.235 19.000 -0.202 0.000 0.822 83 A HN 0.267 nan 8.150 nan 0.000 0.447 84 A N -1.811 120.966 122.820 -0.072 0.000 2.014 84 A HA 0.078 4.397 4.320 -0.001 0.000 0.218 84 A C 2.057 179.707 177.584 0.110 0.000 1.163 84 A CA 1.173 53.172 52.037 -0.063 0.000 0.652 84 A CB -0.550 18.390 19.000 -0.100 0.000 0.808 84 A HN 0.693 nan 8.150 nan 0.000 0.449 85 F N 0.441 120.380 119.950 -0.018 0.000 2.094 85 F HA 0.040 4.567 4.527 -0.001 0.000 0.291 85 F C 2.569 178.395 175.800 0.043 0.000 1.109 85 F CA 0.830 58.829 58.000 -0.002 0.000 1.221 85 F CB -0.095 38.910 39.000 0.008 0.000 1.014 85 F HN 0.290 nan 8.300 nan 0.000 0.473 86 A N 0.645 123.491 122.820 0.042 0.000 1.986 86 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 86 A C 2.255 179.920 177.584 0.135 0.000 1.171 86 A CA 1.798 53.845 52.037 0.017 0.000 0.640 86 A CB -1.804 17.428 19.000 0.387 0.000 0.811 86 A HN 0.561 nan 8.150 nan 0.000 0.451 87 G N -0.549 108.351 108.800 0.166 0.000 2.443 87 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.219 87 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.219 87 G C 1.420 176.524 174.900 0.341 0.000 1.131 87 G CA 0.899 46.194 45.100 0.325 0.000 0.775 87 G HN 0.481 nan 8.290 nan 0.000 0.547 88 L N 0.001 121.344 121.223 0.200 0.000 2.131 88 L HA 0.072 4.412 4.340 -0.001 0.000 0.206 88 L C 2.446 179.275 176.870 -0.068 0.000 1.087 88 L CA 1.378 56.279 54.840 0.101 0.000 0.767 88 L CB -0.615 41.505 42.059 0.101 0.000 0.917 88 L HN 0.119 nan 8.230 nan 0.000 0.441 89 M N -0.597 118.961 119.600 -0.070 0.000 2.117 89 M HA -0.238 4.241 4.480 -0.001 0.000 0.262 89 M C 2.347 178.698 176.300 0.085 0.000 1.065 89 M CA 1.505 56.738 55.300 -0.111 0.000 1.114 89 M CB -1.787 30.744 32.600 -0.115 0.000 1.361 89 M HN 0.324 nan 8.290 nan 0.000 0.408 90 Y N 1.334 121.642 120.300 0.013 0.000 2.256 90 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 90 Y C 1.866 177.769 175.900 0.006 0.000 1.155 90 Y CA 1.316 59.395 58.100 -0.035 0.000 1.203 90 Y CB -0.102 38.218 38.460 -0.234 0.000 0.980 90 Y HN 0.037 nan 8.280 nan 0.000 0.530 91 L N -1.196 120.128 121.223 0.169 0.000 2.395 91 L HA -0.107 4.232 4.340 -0.001 0.000 0.218 91 L C 1.804 178.894 176.870 0.366 0.000 1.130 91 L CA 1.106 56.075 54.840 0.216 0.000 0.826 91 L CB -1.431 40.784 42.059 0.259 0.000 0.941 91 L HN 0.222 nan 8.230 nan 0.000 0.451 92 F N -0.645 119.348 119.950 0.072 0.000 2.179 92 F HA -0.011 4.516 4.527 -0.001 0.000 0.292 92 F C 2.384 178.214 175.800 0.051 0.000 1.089 92 F CA 0.643 58.691 58.000 0.079 0.000 1.295 92 F CB -0.996 38.059 39.000 0.091 0.000 1.041 92 F HN -0.146 nan 8.300 nan 0.000 0.487 93 V N 0.182 120.221 119.914 0.209 0.000 2.343 93 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 93 V C 2.535 178.658 176.094 0.049 0.000 1.051 93 V CA 1.590 63.952 62.300 0.104 0.000 1.036 93 V CB -0.801 31.064 31.823 0.070 0.000 0.654 93 V HN 0.215 nan 8.190 nan 0.000 0.451 94 R N -0.291 120.192 120.500 -0.029 0.000 2.105 94 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 94 R C 2.463 178.897 176.300 0.223 0.000 1.135 94 R CA 1.645 57.756 56.100 0.018 0.000 0.967 94 R CB -0.329 30.002 30.300 0.052 0.000 0.861 94 R HN 0.461 nan 8.270 nan 0.000 0.442 95 Q N 0.926 120.888 119.800 0.270 0.000 2.016 95 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 95 Q C 1.541 177.637 176.000 0.161 0.000 0.978 95 Q CA 1.705 57.689 55.803 0.301 0.000 0.833 95 Q CB -0.020 28.851 28.738 0.223 0.000 0.895 95 Q HN -0.049 nan 8.270 nan 0.000 0.427 96 K N -0.923 119.536 120.400 0.098 0.000 2.439 96 K HA -0.056 4.263 4.320 -0.001 0.000 0.197 96 K C 1.547 178.165 176.600 0.031 0.000 1.041 96 K CA 0.570 56.884 56.287 0.045 0.000 0.970 96 K CB -0.332 32.190 32.500 0.037 0.000 0.773 96 K HN 0.347 nan 8.250 nan 0.000 0.479 97 Y N -1.176 119.049 120.300 -0.124 0.000 2.301 97 Y HA 0.065 4.614 4.550 -0.001 0.000 0.295 97 Y C 1.660 177.458 175.900 -0.171 0.000 1.126 97 Y CA 0.430 58.396 58.100 -0.223 0.000 1.154 97 Y CB -0.289 37.884 38.460 -0.478 0.000 1.075 97 Y HN 0.002 nan 8.280 nan 0.000 0.534 98 F N 0.005 119.642 119.950 -0.522 0.000 2.546 98 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 98 F C 1.578 177.112 175.800 -0.442 0.000 1.120 98 F CA 0.748 58.327 58.000 -0.703 0.000 1.456 98 F CB -0.221 38.126 39.000 -1.089 0.000 1.088 98 F HN 0.033 nan 8.300 nan 0.000 0.572 99 V N -0.456 119.306 119.914 -0.253 0.000 2.341 99 V HA -0.013 4.107 4.120 -0.001 0.000 0.240 99 V C 2.622 178.584 176.094 -0.221 0.000 1.035 99 V CA 1.759 63.943 62.300 -0.194 0.000 1.033 99 V CB -0.955 30.847 31.823 -0.036 0.000 0.678 99 V HN 0.356 nan 8.190 nan 0.000 0.464 100 G N -1.681 107.011 108.800 -0.180 0.000 2.479 100 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 100 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 100 G C 1.221 176.019 174.900 -0.170 0.000 1.115 100 G CA 0.487 45.494 45.100 -0.155 0.000 0.757 100 G HN 0.513 nan 8.290 nan 0.000 0.560 101 Y N 1.187 121.229 120.300 -0.429 0.000 2.581 101 Y HA 0.309 4.858 4.550 -0.001 0.000 0.346 101 Y C 1.775 177.411 175.900 -0.439 0.000 1.147 101 Y CA -1.300 56.522 58.100 -0.462 0.000 1.353 101 Y CB -0.347 37.698 38.460 -0.692 0.000 1.187 101 Y HN 0.081 nan 8.280 nan 0.000 0.505 102 L N -1.522 119.594 121.223 -0.179 0.000 2.034 102 L HA 0.162 4.501 4.340 -0.001 0.000 0.203 102 L C 1.333 178.132 176.870 -0.118 0.000 1.074 102 L CA 1.842 56.556 54.840 -0.209 0.000 0.748 102 L CB -0.298 41.661 42.059 -0.165 0.000 0.905 102 L HN 0.469 nan 8.230 nan 0.000 0.439 103 G N -1.490 107.274 108.800 -0.060 0.000 2.350 103 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.085 103 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.085 103 G C -0.483 174.402 174.900 -0.025 0.000 1.159 103 G CA -0.054 45.028 45.100 -0.030 0.000 1.146 103 G HN 0.120 nan 8.290 nan 0.000 0.449 104 E N -0.005 120.182 120.200 -0.021 0.000 2.586 104 E HA -0.118 4.232 4.350 -0.001 0.000 0.259 104 E C 0.935 177.527 176.600 -0.014 0.000 1.107 104 E CA 1.499 57.889 56.400 -0.017 0.000 0.754 104 E CB -0.601 29.087 29.700 -0.020 0.000 1.335 104 E HN 0.947 nan 8.360 nan 0.000 0.411 105 R N -2.640 117.854 120.500 -0.011 0.000 4.135 105 R HA -0.169 4.170 4.340 -0.001 0.000 0.262 105 R C 0.556 176.850 176.300 -0.011 0.000 0.241 105 R CA 1.420 57.515 56.100 -0.009 0.000 0.916 105 R CB -2.177 28.118 30.300 -0.009 0.000 1.096 105 R HN 0.623 nan 8.270 nan 0.000 0.513 106 T N 0.483 115.030 114.554 -0.013 0.000 0.543 106 T HA -0.266 4.083 4.350 -0.001 0.000 0.774 106 T C 0.271 174.959 174.700 -0.020 0.000 0.992 106 T CA 1.564 63.653 62.100 -0.017 0.000 4.076 106 T CB -0.546 68.308 68.868 -0.022 0.000 2.302 106 T HN 0.532 nan 8.240 nan 0.000 0.398 107 Q N 1.064 120.846 119.800 -0.030 0.000 3.027 107 Q HA 0.390 4.729 4.340 -0.001 0.000 0.260 107 Q C 0.518 176.469 176.000 -0.081 0.000 1.379 107 Q CA 0.017 55.794 55.803 -0.043 0.000 1.038 107 Q CB -0.224 28.490 28.738 -0.040 0.000 1.578 107 Q HN 0.732 nan 8.270 nan 0.000 0.571 108 S N 0.810 116.467 115.700 -0.072 0.000 3.106 108 S HA -0.035 4.434 4.470 -0.001 0.000 0.304 108 S C 0.311 174.671 174.600 -0.400 0.000 1.118 108 S CA -0.167 57.962 58.200 -0.118 0.000 1.403 108 S CB -0.889 62.334 63.200 0.038 0.000 1.555 108 S HN 0.606 nan 8.310 nan 0.000 0.584 109 T N 2.131 116.464 114.554 -0.369 0.000 3.549 109 T HA -0.089 4.260 4.350 -0.001 0.000 0.398 109 T C -2.152 172.229 174.700 -0.531 0.000 0.766 109 T CA 0.457 62.285 62.100 -0.453 0.000 2.007 109 T CB -1.938 66.563 68.868 -0.612 0.000 1.727 109 T HN 0.602 nan 8.240 nan 0.000 0.693 110 P HA 0.263 nan 4.420 nan 0.000 0.311 110 P C 0.753 178.033 177.300 -0.033 0.000 1.543 110 P CA 0.598 63.623 63.100 -0.125 0.000 0.766 110 P CB -0.369 31.300 31.700 -0.051 0.000 1.711 111 G N -1.328 107.455 108.800 -0.030 0.000 2.513 111 G HA2 0.268 4.228 3.960 -0.001 0.000 0.317 111 G HA3 0.268 4.228 3.960 -0.001 0.000 0.317 111 G C -0.714 174.397 174.900 0.353 0.000 1.277 111 G CA -0.307 44.879 45.100 0.144 0.000 0.955 111 G HN -0.048 nan 8.290 nan 0.000 0.484 112 Y N 2.942 123.358 120.300 0.194 0.000 2.301 112 Y HA 0.265 4.814 4.550 -0.001 0.000 0.295 112 Y C 1.241 177.291 175.900 0.250 0.000 1.119 112 Y CA -0.034 58.218 58.100 0.254 0.000 1.162 112 Y CB 0.301 38.860 38.460 0.164 0.000 1.046 112 Y HN 0.457 nan 8.280 nan 0.000 0.538 113 I N -0.308 120.350 120.570 0.147 0.000 2.783 113 I HA 0.304 4.474 4.170 -0.001 0.000 0.312 113 I C -0.420 175.762 176.117 0.108 0.000 0.988 113 I CA -0.582 60.703 61.300 -0.025 0.000 1.182 113 I CB 1.195 39.140 38.000 -0.092 0.000 1.368 113 I HN 0.147 nan 8.210 nan 0.000 0.511 114 F N 1.846 121.622 119.950 -0.290 0.000 1.996 114 F HA 0.544 5.070 4.527 -0.001 0.000 0.215 114 F C 1.539 177.255 175.800 -0.140 0.000 1.284 114 F CA -0.114 57.721 58.000 -0.275 0.000 1.226 114 F CB -0.936 37.758 39.000 -0.509 0.000 1.998 114 F HN 0.383 nan 8.300 nan 0.000 0.114 115 G N 1.150 109.898 108.800 -0.087 0.000 3.250 115 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.216 115 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.216 115 G C 0.922 175.789 174.900 -0.054 0.000 1.091 115 G CA 0.486 45.567 45.100 -0.033 0.000 1.654 115 G HN 0.481 nan 8.290 nan 0.000 0.551 116 K N -0.244 120.100 120.400 -0.093 0.000 2.107 116 K HA -0.184 4.136 4.320 -0.001 0.000 0.211 116 K C 2.718 179.304 176.600 -0.022 0.000 1.049 116 K CA 1.427 57.666 56.287 -0.080 0.000 0.927 116 K CB -0.083 32.376 32.500 -0.069 0.000 0.714 116 K HN 0.305 nan 8.250 nan 0.000 0.452 117 R N 0.158 120.664 120.500 0.010 0.000 2.083 117 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 117 R C 2.349 178.716 176.300 0.112 0.000 1.137 117 R CA 1.671 57.797 56.100 0.044 0.000 0.951 117 R CB -0.436 29.883 30.300 0.031 0.000 0.851 117 R HN 0.250 nan 8.270 nan 0.000 0.434 118 I N 1.471 122.120 120.570 0.132 0.000 2.076 118 I HA -0.314 3.855 4.170 -0.001 0.000 0.237 118 I C 2.417 178.638 176.117 0.173 0.000 1.059 118 I CA 1.281 62.711 61.300 0.217 0.000 1.317 118 I CB -0.327 37.824 38.000 0.252 0.000 1.037 118 I HN 0.217 nan 8.210 nan 0.000 0.398 119 I N 0.252 120.886 120.570 0.108 0.000 2.335 119 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 119 I C 2.370 178.504 176.117 0.029 0.000 1.129 119 I CA 1.655 62.976 61.300 0.035 0.000 1.402 119 I CB -1.851 36.147 38.000 -0.004 0.000 1.069 119 I HN 0.310 nan 8.210 nan 0.000 0.424 120 L N 1.274 122.513 121.223 0.028 0.000 1.994 120 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 120 L C 2.693 179.648 176.870 0.141 0.000 1.071 120 L CA 2.440 57.288 54.840 0.012 0.000 0.745 120 L CB -1.182 40.877 42.059 -0.000 0.000 0.892 120 L HN 0.318 nan 8.230 nan 0.000 0.431 121 F N 0.855 120.826 119.950 0.035 0.000 2.046 121 F HA -0.257 4.269 4.527 -0.001 0.000 0.297 121 F C 2.282 178.114 175.800 0.053 0.000 1.123 121 F CA 1.521 59.543 58.000 0.036 0.000 1.199 121 F CB -1.001 37.998 39.000 -0.002 0.000 0.972 121 F HN 0.064 nan 8.300 nan 0.000 0.474 122 L N 0.111 120.920 121.223 -0.690 0.000 2.051 122 L HA -0.258 4.081 4.340 -0.001 0.000 0.214 122 L C 2.458 179.129 176.870 -0.331 0.000 1.076 122 L CA 1.934 56.337 54.840 -0.727 0.000 0.758 122 L CB -2.009 39.810 42.059 -0.399 0.000 0.890 122 L HN 0.414 nan 8.230 nan 0.000 0.433 123 F N -0.995 118.796 119.950 -0.265 0.000 2.333 123 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 123 F C 1.905 177.626 175.800 -0.132 0.000 1.083 123 F CA 0.882 58.781 58.000 -0.168 0.000 1.395 123 F CB 0.049 38.983 39.000 -0.110 0.000 1.056 123 F HN 0.019 nan 8.300 nan 0.000 0.529 124 L N -0.244 121.037 121.223 0.097 0.000 2.341 124 L HA 0.003 4.342 4.340 -0.001 0.000 0.214 124 L C 2.101 178.947 176.870 -0.039 0.000 1.115 124 L CA 1.147 56.035 54.840 0.080 0.000 0.820 124 L CB -1.035 41.143 42.059 0.199 0.000 0.944 124 L HN 0.233 nan 8.230 nan 0.000 0.452 125 M N -1.987 117.526 119.600 -0.145 0.000 2.236 125 M HA -0.095 4.385 4.480 -0.001 0.000 0.266 125 M C 2.329 178.534 176.300 -0.157 0.000 1.070 125 M CA 0.937 56.162 55.300 -0.126 0.000 1.137 125 M CB -0.320 32.150 32.600 -0.217 0.000 1.378 125 M HN 0.073 nan 8.290 nan 0.000 0.426 126 S N 0.529 116.081 115.700 -0.246 0.000 2.348 126 S HA -0.134 4.335 4.470 -0.001 0.000 0.221 126 S C 1.867 176.290 174.600 -0.295 0.000 1.033 126 S CA 1.420 59.450 58.200 -0.283 0.000 1.010 126 S CB -0.389 62.585 63.200 -0.377 0.000 0.891 126 S HN 0.378 nan 8.310 nan 0.000 0.442 127 V N 1.542 121.225 119.914 -0.385 0.000 2.913 127 V HA -0.058 4.061 4.120 -0.001 0.000 0.260 127 V C 1.997 178.030 176.094 -0.102 0.000 1.098 127 V CA 1.434 63.548 62.300 -0.309 0.000 1.121 127 V CB -0.809 30.813 31.823 -0.334 0.000 0.714 127 V HN 0.455 nan 8.190 nan 0.000 0.487 128 A N 0.394 123.181 122.820 -0.055 0.000 1.821 128 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 128 A C 2.423 180.075 177.584 0.114 0.000 1.214 128 A CA 1.549 53.632 52.037 0.078 0.000 0.608 128 A CB -1.681 17.353 19.000 0.057 0.000 0.862 128 A HN 0.591 nan 8.150 nan 0.000 0.448 129 G N -0.212 108.593 108.800 0.009 0.000 2.469 129 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 129 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 129 G C 1.465 176.334 174.900 -0.052 0.000 1.150 129 G CA 1.110 46.196 45.100 -0.022 0.000 0.763 129 G HN 0.396 nan 8.290 nan 0.000 0.561 130 I N 0.222 120.730 120.570 -0.103 0.000 2.248 130 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 130 I C 2.455 178.444 176.117 -0.213 0.000 1.107 130 I CA 1.649 62.834 61.300 -0.191 0.000 1.373 130 I CB -0.418 37.437 38.000 -0.242 0.000 1.055 130 I HN 0.378 nan 8.210 nan 0.000 0.418 131 F N 2.307 122.125 119.950 -0.220 0.000 2.123 131 F HA -0.156 4.370 4.527 -0.001 0.000 0.289 131 F C 2.412 178.167 175.800 -0.074 0.000 1.099 131 F CA 1.564 59.444 58.000 -0.199 0.000 1.234 131 F CB -1.007 37.914 39.000 -0.130 0.000 1.034 131 F HN 0.071 nan 8.300 nan 0.000 0.479 132 N N 0.113 118.254 118.700 -0.933 0.000 2.247 132 N HA -0.352 4.387 4.740 -0.001 0.000 0.189 132 N C 1.922 177.138 175.510 -0.491 0.000 1.009 132 N CA 1.969 54.437 53.050 -0.970 0.000 0.872 132 N CB -0.924 37.372 38.487 -0.318 0.000 0.980 132 N HN 0.671 nan 8.380 nan 0.000 0.436 133 Y N 0.395 120.487 120.300 -0.346 0.000 2.200 133 Y HA -0.154 4.396 4.550 -0.001 0.000 0.290 133 Y C 1.822 177.690 175.900 -0.054 0.000 1.137 133 Y CA 1.308 59.313 58.100 -0.159 0.000 1.163 133 Y CB -0.687 37.722 38.460 -0.084 0.000 0.988 133 Y HN -0.078 nan 8.280 nan 0.000 0.518 134 Y N 0.088 120.212 120.300 -0.294 0.000 2.315 134 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 134 Y C 2.462 177.876 175.900 -0.811 0.000 1.154 134 Y CA 0.545 58.339 58.100 -0.510 0.000 1.229 134 Y CB -0.618 37.624 38.460 -0.363 0.000 0.980 134 Y HN 0.267 nan 8.280 nan 0.000 0.540 135 L N -0.563 120.343 121.223 -0.527 0.000 2.007 135 L HA -0.177 4.162 4.340 -0.001 0.000 0.205 135 L C 2.174 178.806 176.870 -0.397 0.000 1.073 135 L CA 1.560 56.089 54.840 -0.519 0.000 0.744 135 L CB -1.067 40.721 42.059 -0.451 0.000 0.898 135 L HN 0.168 nan 8.230 nan 0.000 0.435 136 I N -0.602 119.759 120.570 -0.349 0.000 2.502 136 I HA -0.358 3.811 4.170 -0.001 0.000 0.258 136 I C 2.338 178.317 176.117 -0.230 0.000 1.172 136 I CA 1.094 62.236 61.300 -0.263 0.000 1.430 136 I CB -0.434 37.413 38.000 -0.256 0.000 1.086 136 I HN 0.185 nan 8.210 nan 0.000 0.440 137 F N 0.811 120.409 119.950 -0.587 0.000 2.234 137 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 137 F C 1.806 177.599 175.800 -0.011 0.000 1.089 137 F CA 1.212 58.928 58.000 -0.474 0.000 1.343 137 F CB -0.269 38.227 39.000 -0.839 0.000 1.040 137 F HN -0.091 nan 8.300 nan 0.000 0.498 138 F N -0.291 119.371 119.950 -0.480 0.000 2.350 138 F HA 0.132 4.658 4.527 -0.001 0.000 0.253 138 F C 2.077 177.768 175.800 -0.182 0.000 1.088 138 F CA 0.110 57.796 58.000 -0.523 0.000 1.037 138 F CB -1.910 36.600 39.000 -0.816 0.000 1.107 138 F HN -0.291 nan 8.300 nan 0.000 0.603 139 F N 1.093 121.102 119.950 0.098 0.000 2.664 139 F HA 0.092 4.618 4.527 -0.001 0.000 0.297 139 F C 2.237 178.030 175.800 -0.012 0.000 1.164 139 F CA 0.385 58.410 58.000 0.041 0.000 1.472 139 F CB -2.184 36.840 39.000 0.040 0.000 1.108 139 F HN 0.094 nan 8.300 nan 0.000 0.596 140 G N -0.739 108.089 108.800 0.046 0.000 2.510 140 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.212 140 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.212 140 G C 1.615 176.389 174.900 -0.209 0.000 1.151 140 G CA 0.727 45.772 45.100 -0.093 0.000 0.817 140 G HN 0.448 nan 8.290 nan 0.000 0.534 141 S N 0.723 116.375 115.700 -0.080 0.000 2.327 141 S HA 0.082 4.551 4.470 -0.001 0.000 0.157 141 S C 1.350 175.999 174.600 0.082 0.000 1.227 141 S CA 1.258 59.407 58.200 -0.085 0.000 1.907 141 S CB -0.402 62.830 63.200 0.054 0.000 0.563 141 S HN 0.190 nan 8.310 nan 0.000 0.377 142 D N 1.869 122.382 120.400 0.188 0.000 3.812 142 D HA -0.320 4.319 4.640 -0.001 0.000 0.480 142 D C 1.012 177.580 176.300 0.447 0.000 0.535 142 D CA 2.809 56.956 54.000 0.244 0.000 1.173 142 D CB -1.528 39.395 40.800 0.204 0.000 0.308 142 D HN 1.138 nan 8.370 nan 0.000 0.237 143 F N 0.094 120.042 119.950 -0.004 0.000 2.991 143 F HA -0.281 4.245 4.527 -0.001 0.000 0.251 143 F C -0.039 175.674 175.800 -0.145 0.000 0.981 143 F CA 1.003 58.977 58.000 -0.043 0.000 0.825 143 F CB -2.221 36.767 39.000 -0.020 0.000 0.814 143 F HN 0.079 nan 8.300 nan 0.000 0.686 144 E N 2.769 122.770 120.200 -0.332 0.000 2.765 144 E HA -0.102 4.248 4.350 -0.001 0.000 0.256 144 E C 0.488 176.406 176.600 -1.136 0.000 0.935 144 E CA 0.780 56.679 56.400 -0.836 0.000 0.954 144 E CB -0.127 29.017 29.700 -0.926 0.000 0.908 144 E HN 0.713 nan 8.360 nan 0.000 0.500 145 N N 4.742 122.847 118.700 -0.992 0.000 3.040 145 N HA 0.047 4.786 4.740 -0.001 0.000 0.305 145 N C -0.680 174.576 175.510 -0.423 0.000 1.611 145 N CA -0.250 52.420 53.050 -0.633 0.000 1.049 145 N CB 0.127 38.312 38.487 -0.503 0.000 1.342 145 N HN 0.322 nan 8.380 nan 0.000 0.497 146 Y N 0.493 120.724 120.300 -0.115 0.000 2.823 146 Y HA 0.131 4.680 4.550 -0.001 0.000 0.345 146 Y C 1.087 176.950 175.900 -0.062 0.000 1.154 146 Y CA -0.561 57.495 58.100 -0.074 0.000 2.010 146 Y CB -0.936 37.490 38.460 -0.056 0.000 2.099 146 Y HN 0.264 nan 8.280 nan 0.000 0.409 147 I N 1.004 121.591 120.570 0.028 0.000 3.620 147 I HA 0.040 4.209 4.170 -0.001 0.000 0.305 147 I C 1.640 177.770 176.117 0.022 0.000 1.243 147 I CA -0.078 61.230 61.300 0.015 0.000 1.196 147 I CB -0.924 37.061 38.000 -0.025 0.000 1.004 147 I HN 0.591 nan 8.210 nan 0.000 0.487 148 A N 0.000 122.845 122.820 0.042 0.000 2.254 148 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 148 A CA 0.000 52.054 52.037 0.028 0.000 0.836 148 A CB 0.000 19.021 19.000 0.035 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486