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 2qwz_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXELV FDKDGLSAYL EEVFPQIQGE FSIDALAKGE ITXRLNVQER DATA SEQUENCE HLRPGGTVSG PSXFALADVS VYALVLAHLG REALAVTTNA SLDFXRKPES DATA SEQUENCE GRDLLGQARL LKLGRTLAVG DILLFSEGXE APVARSTXTY SIPP 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.572 175.510 0.103 0.000 1.280 -5 N CA 0.000 53.096 53.050 0.077 0.000 0.885 -5 N CB 0.000 38.522 38.487 0.058 0.000 1.341 -4 L N 1.032 122.327 121.223 0.121 0.000 2.483 -4 L HA 0.251 4.592 4.340 0.001 0.000 0.276 -4 L C -0.302 176.698 176.870 0.217 0.000 1.213 -4 L CA -0.070 54.861 54.840 0.151 0.000 0.843 -4 L CB 0.373 42.510 42.059 0.130 0.000 1.107 -4 L HN 0.371 nan 8.230 nan 0.000 0.487 -3 Y N 5.284 125.639 120.300 0.092 0.000 2.361 -3 Y HA 0.593 5.144 4.550 0.001 0.000 0.332 -3 Y C -0.826 175.165 175.900 0.150 0.000 1.101 -3 Y CA -1.222 56.904 58.100 0.043 0.000 1.137 -3 Y CB 1.209 39.669 38.460 -0.001 0.000 1.207 -3 Y HN 0.435 nan 8.280 nan 0.000 0.463 -2 F N 1.274 120.637 119.950 -0.980 0.000 2.654 -2 F HA 0.567 5.094 4.527 0.000 0.000 0.308 -2 F C -1.615 173.620 175.800 -0.943 0.000 1.108 -2 F CA -1.433 56.066 58.000 -0.834 0.000 0.957 -2 F CB 1.092 39.866 39.000 -0.376 0.000 1.309 -2 F HN 0.323 nan 8.300 nan 0.000 0.446 -1 Q N 2.023 121.527 119.800 -0.493 0.000 2.297 -1 Q HA 0.567 4.908 4.340 0.001 0.000 0.267 -1 Q C 0.442 176.370 176.000 -0.121 0.000 1.006 -1 Q CA 1.149 56.792 55.803 -0.267 0.000 0.896 -1 Q CB 0.760 29.461 28.738 -0.061 0.000 1.186 -1 Q HN 1.290 nan 8.270 nan 0.000 0.392 3 L N 4.121 125.254 121.223 -0.149 0.000 2.349 3 L HA 0.362 4.702 4.340 0.001 0.000 0.275 3 L C 1.378 178.159 176.870 -0.147 0.000 1.115 3 L CA -0.435 54.248 54.840 -0.261 0.000 0.820 3 L CB 1.119 43.065 42.059 -0.188 0.000 1.135 3 L HN 0.661 nan 8.230 nan 0.000 0.445 4 V N -1.045 118.778 119.914 -0.151 0.000 3.621 4 V HA 0.298 4.418 4.120 0.001 0.000 0.285 4 V C 0.088 175.980 176.094 -0.336 0.000 1.346 4 V CA 0.133 62.300 62.300 -0.222 0.000 1.104 4 V CB -0.393 31.274 31.823 -0.260 0.000 0.913 4 V HN 0.397 nan 8.190 nan 0.000 0.432 5 F N 2.116 121.986 119.950 -0.133 0.000 2.563 5 F HA 0.699 5.226 4.527 0.000 0.000 0.316 5 F C 0.105 175.853 175.800 -0.086 0.000 1.076 5 F CA -1.248 56.689 58.000 -0.105 0.000 0.921 5 F CB 1.740 40.675 39.000 -0.107 0.000 1.209 5 F HN 0.195 nan 8.300 nan 0.000 0.462 6 D N 1.460 121.957 120.400 0.162 0.000 2.478 6 D HA 0.197 4.838 4.640 0.001 0.000 0.263 6 D C 0.824 177.173 176.300 0.082 0.000 1.153 6 D CA -0.531 53.520 54.000 0.084 0.000 1.038 6 D CB 0.968 41.797 40.800 0.049 0.000 1.120 6 D HN 0.516 nan 8.370 nan 0.000 0.564 7 K N -0.477 119.948 120.400 0.042 0.000 2.020 7 K HA -0.201 4.119 4.320 0.001 0.000 0.212 7 K C 1.206 177.825 176.600 0.031 0.000 1.050 7 K CA 1.896 58.199 56.287 0.025 0.000 0.929 7 K CB -0.092 32.419 32.500 0.018 0.000 0.714 7 K HN 0.364 nan 8.250 nan 0.000 0.443 8 D N -0.630 119.796 120.400 0.044 0.000 2.117 8 D HA -0.099 4.541 4.640 0.001 0.000 0.198 8 D C 1.846 178.188 176.300 0.071 0.000 0.982 8 D CA 1.318 55.347 54.000 0.048 0.000 0.828 8 D CB -0.503 40.325 40.800 0.046 0.000 0.967 8 D HN 0.484 nan 8.370 nan 0.000 0.464 9 G N 1.312 110.178 108.800 0.109 0.000 2.459 9 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 9 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 9 G C 1.634 176.620 174.900 0.143 0.000 1.183 9 G CA 0.703 45.921 45.100 0.197 0.000 0.776 9 G HN 0.250 nan 8.290 nan 0.000 0.552 10 L N 1.227 122.441 121.223 -0.015 0.000 2.083 10 L HA -0.038 4.302 4.340 0.001 0.000 0.209 10 L C 2.975 179.771 176.870 -0.123 0.000 1.083 10 L CA 2.384 57.018 54.840 -0.344 0.000 0.752 10 L CB -0.563 41.318 42.059 -0.297 0.000 0.899 10 L HN 0.203 nan 8.230 nan 0.000 0.433 11 S N -0.046 115.638 115.700 -0.027 0.000 2.356 11 S HA -0.189 4.282 4.470 0.001 0.000 0.223 11 S C 2.142 176.768 174.600 0.044 0.000 1.032 11 S CA 1.144 59.352 58.200 0.012 0.000 1.005 11 S CB -0.836 62.379 63.200 0.025 0.000 0.867 11 S HN 0.671 nan 8.310 nan 0.000 0.449 12 A N 0.981 123.841 122.820 0.068 0.000 1.884 12 A HA -0.217 4.104 4.320 0.001 0.000 0.219 12 A C 2.025 179.682 177.584 0.122 0.000 1.197 12 A CA 2.079 54.175 52.037 0.097 0.000 0.637 12 A CB -1.178 17.896 19.000 0.124 0.000 0.827 12 A HN 0.570 nan 8.150 nan 0.000 0.450 13 Y N 0.248 120.543 120.300 -0.008 0.000 2.224 13 Y HA -0.105 4.445 4.550 0.001 0.000 0.289 13 Y C 2.008 177.937 175.900 0.048 0.000 1.146 13 Y CA 1.660 59.759 58.100 -0.001 0.000 1.182 13 Y CB -0.259 38.116 38.460 -0.143 0.000 0.983 13 Y HN 0.224 nan 8.280 nan 0.000 0.524 14 L N -0.301 120.931 121.223 0.015 0.000 2.093 14 L HA -0.186 4.155 4.340 0.001 0.000 0.208 14 L C 2.258 179.211 176.870 0.137 0.000 1.085 14 L CA 1.613 56.510 54.840 0.095 0.000 0.755 14 L CB -0.476 41.623 42.059 0.066 0.000 0.904 14 L HN 0.229 nan 8.230 nan 0.000 0.435 15 E N -0.301 119.943 120.200 0.074 0.000 2.204 15 E HA -0.252 4.098 4.350 0.001 0.000 0.194 15 E C 1.982 178.600 176.600 0.030 0.000 0.989 15 E CA 0.890 57.334 56.400 0.073 0.000 0.824 15 E CB 0.051 29.785 29.700 0.056 0.000 0.756 15 E HN 0.455 nan 8.360 nan 0.000 0.477 16 E N 0.619 120.804 120.200 -0.026 0.000 2.046 16 E HA -0.134 4.216 4.350 0.001 0.000 0.190 16 E C 1.859 178.356 176.600 -0.172 0.000 0.982 16 E CA 0.931 57.283 56.400 -0.079 0.000 0.800 16 E CB 0.294 29.952 29.700 -0.071 0.000 0.756 16 E HN 0.056 nan 8.360 nan 0.000 0.449 17 V N 0.289 120.026 119.914 -0.295 0.000 3.406 17 V HA -0.007 4.114 4.120 0.001 0.000 0.263 17 V C -0.102 175.553 176.094 -0.731 0.000 1.172 17 V CA 0.733 62.728 62.300 -0.508 0.000 1.140 17 V CB -0.143 31.277 31.823 -0.671 0.000 0.784 17 V HN 0.171 nan 8.190 nan 0.000 0.467 18 F N -0.576 119.321 119.950 -0.088 0.000 2.872 18 F HA 0.388 4.916 4.527 0.001 0.000 0.365 18 F C -1.908 173.885 175.800 -0.011 0.000 1.296 18 F CA -1.734 56.246 58.000 -0.033 0.000 1.199 18 F CB 0.967 39.963 39.000 -0.006 0.000 1.687 18 F HN -0.004 nan 8.300 nan 0.000 0.604 19 P HA -0.190 nan 4.420 nan 0.000 0.216 19 P C 1.966 179.313 177.300 0.079 0.000 1.150 19 P CA 1.975 65.111 63.100 0.059 0.000 0.837 19 P CB 0.243 31.954 31.700 0.017 0.000 0.786 20 Q N -0.190 119.669 119.800 0.098 0.000 2.181 20 Q HA -0.173 4.168 4.340 0.001 0.000 0.205 20 Q C 2.244 178.303 176.000 0.097 0.000 0.980 20 Q CA 2.447 58.305 55.803 0.092 0.000 0.862 20 Q CB -2.120 26.680 28.738 0.104 0.000 0.905 20 Q HN 0.355 nan 8.270 nan 0.000 0.429 21 I N -0.076 120.587 120.570 0.155 0.000 2.614 21 I HA 0.331 4.501 4.170 0.001 0.000 0.258 21 I C 2.010 178.176 176.117 0.081 0.000 1.189 21 I CA 1.546 62.943 61.300 0.162 0.000 1.462 21 I CB -2.050 36.086 38.000 0.227 0.000 1.092 21 I HN 0.847 nan 8.210 nan 0.000 0.442 22 Q N 0.893 120.734 119.800 0.068 0.000 2.255 22 Q HA 0.438 4.778 4.340 0.001 0.000 0.280 22 Q C 1.602 177.602 176.000 0.000 0.000 1.068 22 Q CA 0.659 56.485 55.803 0.038 0.000 0.911 22 Q CB -0.673 28.088 28.738 0.039 0.000 1.157 22 Q HN 2.362 nan 8.270 nan 0.000 0.380 23 G N 0.859 109.649 108.800 -0.018 0.000 2.279 23 G HA2 -0.274 3.687 3.960 0.001 0.000 0.223 23 G HA3 -0.274 3.687 3.960 0.001 0.000 0.223 23 G C 1.030 175.859 174.900 -0.118 0.000 1.015 23 G CA 0.751 45.823 45.100 -0.047 0.000 0.621 23 G HN 0.782 nan 8.290 nan 0.000 0.506 24 E N -0.962 119.122 120.200 -0.193 0.000 2.110 24 E HA 0.379 4.729 4.350 0.001 0.000 0.193 24 E C -0.156 176.121 176.600 -0.539 0.000 0.950 24 E CA -0.065 56.066 56.400 -0.448 0.000 0.840 24 E CB 0.262 29.549 29.700 -0.689 0.000 0.809 24 E HN 0.317 nan 8.360 nan 0.000 0.465 25 F N 0.795 120.739 119.950 -0.011 0.000 2.469 25 F HA 0.371 4.899 4.527 0.000 0.000 0.332 25 F C -0.229 175.562 175.800 -0.014 0.000 1.103 25 F CA -0.855 57.134 58.000 -0.018 0.000 0.979 25 F CB 2.084 41.063 39.000 -0.036 0.000 1.137 25 F HN -0.143 nan 8.300 nan 0.000 0.463 26 S N 2.202 118.013 115.700 0.184 0.000 2.540 26 S HA 0.715 5.186 4.470 0.001 0.000 0.275 26 S C -0.992 173.653 174.600 0.075 0.000 1.123 26 S CA -0.930 57.328 58.200 0.097 0.000 0.907 26 S CB 1.334 64.569 63.200 0.058 0.000 1.081 26 S HN 0.467 nan 8.310 nan 0.000 0.476 27 I N 2.647 123.243 120.570 0.043 0.000 2.379 27 I HA 0.184 4.354 4.170 0.001 0.000 0.290 27 I C 0.245 176.375 176.117 0.023 0.000 1.063 27 I CA -0.362 60.952 61.300 0.023 0.000 1.351 27 I CB 0.496 38.498 38.000 0.004 0.000 1.410 27 I HN 0.686 nan 8.210 nan 0.000 0.505 28 D N 4.882 125.296 120.400 0.023 0.000 2.213 28 D HA 0.177 4.818 4.640 0.001 0.000 0.205 28 D C 0.483 176.790 176.300 0.011 0.000 0.961 28 D CA 0.764 54.774 54.000 0.018 0.000 0.853 28 D CB 0.496 41.306 40.800 0.017 0.000 0.967 28 D HN 0.646 nan 8.370 nan 0.000 0.496 29 A N -0.099 122.727 122.820 0.010 0.000 2.577 29 A HA 0.561 4.882 4.320 0.001 0.000 0.297 29 A C -2.055 175.534 177.584 0.009 0.000 1.060 29 A CA -0.601 51.441 52.037 0.009 0.000 0.697 29 A CB 1.268 20.273 19.000 0.007 0.000 1.281 29 A HN 0.036 nan 8.150 nan 0.000 0.402 30 L N 1.556 122.785 121.223 0.010 0.000 2.410 30 L HA 0.953 5.293 4.340 0.001 0.000 0.270 30 L C -0.072 176.809 176.870 0.018 0.000 0.983 30 L CA 0.185 55.031 54.840 0.011 0.000 0.822 30 L CB 1.585 43.644 42.059 0.000 0.000 1.285 30 L HN 1.536 nan 8.230 nan 0.000 0.409 31 A N 4.070 126.911 122.820 0.036 0.000 2.483 31 A HA 0.577 4.898 4.320 0.001 0.000 0.286 31 A C 0.491 178.125 177.584 0.083 0.000 1.207 31 A CA -0.515 51.550 52.037 0.048 0.000 0.764 31 A CB 1.156 20.189 19.000 0.055 0.000 1.341 31 A HN 0.760 nan 8.150 nan 0.000 0.428 32 K N -0.446 120.014 120.400 0.099 0.000 2.152 32 K HA -0.114 4.207 4.320 0.001 0.000 0.206 32 K C 1.363 178.210 176.600 0.412 0.000 1.048 32 K CA 1.768 58.164 56.287 0.182 0.000 0.933 32 K CB -0.014 32.552 32.500 0.111 0.000 0.721 32 K HN 0.739 nan 8.250 nan 0.000 0.447 33 G N 0.215 109.203 108.800 0.312 0.000 3.228 33 G HA2 0.070 4.030 3.960 0.001 0.000 0.245 33 G HA3 0.070 4.030 3.960 0.001 0.000 0.245 33 G C -0.307 174.712 174.900 0.197 0.000 1.051 33 G CA -0.204 45.140 45.100 0.405 0.000 0.809 33 G HN 0.147 nan 8.290 nan 0.000 0.531 34 E N -0.632 119.653 120.200 0.142 0.000 2.390 34 E HA 0.606 4.956 4.350 0.001 0.000 0.277 34 E C -1.805 174.827 176.600 0.053 0.000 0.939 34 E CA -0.676 55.769 56.400 0.074 0.000 0.769 34 E CB 3.024 32.762 29.700 0.062 0.000 1.251 34 E HN 0.077 nan 8.360 nan 0.000 0.450 35 I N 0.777 121.363 120.570 0.026 0.000 2.769 35 I HA 0.463 4.633 4.170 0.001 0.000 0.298 35 I C -0.945 175.179 176.117 0.012 0.000 1.128 35 I CA -0.154 61.153 61.300 0.011 0.000 1.031 35 I CB 2.196 40.190 38.000 -0.010 0.000 1.235 35 I HN 0.534 nan 8.210 nan 0.000 0.423 39 L N 4.125 125.481 121.223 0.222 0.000 2.257 39 L HA 0.432 4.773 4.340 0.001 0.000 0.290 39 L C -0.456 176.411 176.870 -0.004 0.000 1.044 39 L CA -0.594 54.333 54.840 0.143 0.000 0.810 39 L CB 0.936 43.123 42.059 0.214 0.000 1.193 39 L HN 0.594 nan 8.230 nan 0.000 0.425 40 N N 4.224 122.864 118.700 -0.101 0.000 2.400 40 N HA -0.041 4.699 4.740 0.001 0.000 0.267 40 N C 0.736 176.171 175.510 -0.124 0.000 1.208 40 N CA 0.187 53.180 53.050 -0.096 0.000 0.951 40 N CB 1.296 39.718 38.487 -0.108 0.000 1.227 40 N HN 0.589 nan 8.380 nan 0.000 0.488 41 V N 2.945 122.810 119.914 -0.082 0.000 2.594 41 V HA -0.218 3.902 4.120 0.001 0.000 0.253 41 V C 2.262 178.273 176.094 -0.138 0.000 1.069 41 V CA 2.400 64.649 62.300 -0.086 0.000 1.082 41 V CB -0.507 31.291 31.823 -0.041 0.000 0.680 41 V HN 0.800 nan 8.190 nan 0.000 0.469 42 Q N -0.369 119.344 119.800 -0.145 0.000 2.096 42 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 42 Q C 2.294 178.029 176.000 -0.443 0.000 0.982 42 Q CA 2.064 57.746 55.803 -0.202 0.000 0.850 42 Q CB -0.673 27.992 28.738 -0.121 0.000 0.901 42 Q HN 0.872 nan 8.270 nan 0.000 0.422 43 E N -0.431 119.545 120.200 -0.374 0.000 2.463 43 E HA -0.139 4.211 4.350 0.001 0.000 0.201 43 E C 1.564 177.883 176.600 -0.469 0.000 1.045 43 E CA 0.685 56.825 56.400 -0.435 0.000 0.872 43 E CB 0.008 29.568 29.700 -0.233 0.000 0.797 43 E HN 0.475 nan 8.360 nan 0.000 0.538 44 R N -0.445 119.820 120.500 -0.392 0.000 2.290 44 R HA 0.050 4.390 4.340 0.001 0.000 0.197 44 R C 0.073 176.315 176.300 -0.097 0.000 0.913 44 R CA -0.079 55.910 56.100 -0.185 0.000 1.040 44 R CB -0.138 30.096 30.300 -0.111 0.000 0.992 44 R HN 0.259 nan 8.270 nan 0.000 0.500 45 H N 0.979 120.035 119.070 -0.023 0.000 2.557 45 H HA -0.160 4.397 4.556 0.001 0.000 0.319 45 H C -0.034 175.286 175.328 -0.013 0.000 1.102 45 H CA 0.610 56.648 56.048 -0.017 0.000 1.126 45 H CB -2.207 27.544 29.762 -0.017 0.000 1.498 45 H HN 0.167 nan 8.280 nan 0.000 0.411 46 L N -0.193 121.050 121.223 0.035 0.000 2.461 46 L HA 0.263 4.603 4.340 0.001 0.000 0.272 46 L C 1.734 178.621 176.870 0.028 0.000 1.197 46 L CA 0.436 55.290 54.840 0.024 0.000 0.836 46 L CB 0.312 42.371 42.059 0.001 0.000 1.105 46 L HN 0.516 nan 8.230 nan 0.000 0.477 47 R N 3.059 123.572 120.500 0.021 0.000 2.944 47 R HA 0.217 4.558 4.340 0.001 0.000 0.279 47 R C -2.297 174.010 176.300 0.012 0.000 1.048 47 R CA -1.029 55.081 56.100 0.016 0.000 1.196 47 R CB -1.798 28.508 30.300 0.010 0.000 1.134 47 R HN 0.506 nan 8.270 nan 0.000 0.525 48 P HA 0.190 nan 4.420 nan 0.000 0.264 48 P C 0.725 178.028 177.300 0.005 0.000 1.193 48 P CA 1.410 64.514 63.100 0.007 0.000 0.763 48 P CB 0.832 32.535 31.700 0.006 0.000 0.810 49 G N 2.329 111.132 108.800 0.005 0.000 2.212 49 G HA2 -0.195 3.765 3.960 0.001 0.000 0.267 49 G HA3 -0.195 3.765 3.960 0.001 0.000 0.267 49 G C 0.647 175.548 174.900 0.002 0.000 1.002 49 G CA 0.085 45.187 45.100 0.004 0.000 0.729 49 G HN 0.896 nan 8.290 nan 0.000 0.517 50 G N -0.972 107.829 108.800 0.002 0.000 2.451 50 G HA2 0.805 4.765 3.960 0.001 0.000 0.303 50 G HA3 0.805 4.765 3.960 0.001 0.000 0.303 50 G C 0.198 175.098 174.900 -0.000 0.000 1.166 50 G CA 0.654 45.754 45.100 -0.001 0.000 0.884 50 G HN 1.248 nan 8.290 nan 0.000 0.514 51 T N -2.760 111.793 114.554 -0.002 0.000 2.888 51 T HA 0.585 4.936 4.350 0.001 0.000 0.288 51 T C -0.331 174.370 174.700 0.002 0.000 1.063 51 T CA -0.751 61.350 62.100 0.002 0.000 1.010 51 T CB 1.364 70.234 68.868 0.004 0.000 1.214 51 T HN 0.448 nan 8.240 nan 0.000 0.533 52 V N 2.957 122.879 119.914 0.014 0.000 2.572 52 V HA 0.383 4.504 4.120 0.001 0.000 0.291 52 V C 1.262 177.369 176.094 0.021 0.000 1.039 52 V CA -0.446 61.869 62.300 0.025 0.000 1.055 52 V CB 0.455 32.307 31.823 0.049 0.000 0.969 52 V HN 1.164 nan 8.190 nan 0.000 0.482 53 S N 4.042 119.753 115.700 0.017 0.000 2.600 53 S HA 0.275 4.746 4.470 0.001 0.000 0.265 53 S C 1.493 176.106 174.600 0.020 0.000 1.325 53 S CA 0.004 58.200 58.200 -0.006 0.000 1.002 53 S CB 1.215 64.415 63.200 -0.001 0.000 0.921 53 S HN 0.996 nan 8.310 nan 0.000 0.554 54 G N 1.101 109.870 108.800 -0.051 0.000 2.418 54 G HA2 -0.054 3.907 3.960 0.001 0.000 0.217 54 G HA3 -0.054 3.907 3.960 0.001 0.000 0.217 54 G C -0.925 174.086 174.900 0.186 0.000 1.158 54 G CA 0.548 45.653 45.100 0.008 0.000 0.771 54 G HN 0.689 nan 8.290 nan 0.000 0.545 55 P HA 0.074 nan 4.420 nan 0.000 0.223 55 P C 1.134 178.560 177.300 0.210 0.000 1.151 55 P CA 0.529 63.706 63.100 0.128 0.000 0.787 55 P CB 0.163 31.880 31.700 0.029 0.000 0.788 59 A N 1.340 124.362 122.820 0.337 0.000 1.892 59 A HA -0.165 4.155 4.320 0.001 0.000 0.218 59 A C 1.937 179.404 177.584 -0.196 0.000 1.188 59 A CA 2.311 54.461 52.037 0.187 0.000 0.631 59 A CB -1.128 18.102 19.000 0.384 0.000 0.822 59 A HN 0.553 nan 8.150 nan 0.000 0.447 60 L N -0.458 120.688 121.223 -0.127 0.000 2.056 60 L HA -0.017 4.323 4.340 0.001 0.000 0.207 60 L C 2.674 179.360 176.870 -0.308 0.000 1.078 60 L CA 2.226 56.866 54.840 -0.334 0.000 0.749 60 L CB -0.837 41.229 42.059 0.010 0.000 0.901 60 L HN 0.345 nan 8.230 nan 0.000 0.433 61 A N -0.970 121.707 122.820 -0.237 0.000 1.930 61 A HA -0.236 4.084 4.320 0.001 0.000 0.217 61 A C 2.099 179.515 177.584 -0.280 0.000 1.175 61 A CA 1.801 53.690 52.037 -0.247 0.000 0.627 61 A CB -0.824 18.008 19.000 -0.279 0.000 0.815 61 A HN 0.567 nan 8.150 nan 0.000 0.443 62 D N -0.804 119.365 120.400 -0.385 0.000 2.120 62 D HA -0.094 4.546 4.640 0.001 0.000 0.202 62 D C 1.866 178.080 176.300 -0.142 0.000 0.972 62 D CA 1.369 55.207 54.000 -0.270 0.000 0.837 62 D CB -0.265 40.282 40.800 -0.422 0.000 0.989 62 D HN 0.092 nan 8.370 nan 0.000 0.469 63 V N -0.090 119.640 119.914 -0.307 0.000 2.427 63 V HA -0.182 3.939 4.120 0.001 0.000 0.248 63 V C 2.242 178.194 176.094 -0.236 0.000 1.051 63 V CA 2.150 64.246 62.300 -0.340 0.000 1.048 63 V CB -0.481 30.969 31.823 -0.622 0.000 0.666 63 V HN 0.194 nan 8.190 nan 0.000 0.456 64 S N -0.001 115.549 115.700 -0.250 0.000 2.354 64 S HA -0.204 4.266 4.470 0.001 0.000 0.219 64 S C 1.863 176.395 174.600 -0.114 0.000 1.035 64 S CA 1.903 60.007 58.200 -0.159 0.000 1.037 64 S CB -0.468 62.651 63.200 -0.135 0.000 0.956 64 S HN 0.489 nan 8.310 nan 0.000 0.428 65 V N 0.582 120.446 119.914 -0.083 0.000 2.427 65 V HA -0.162 3.959 4.120 0.001 0.000 0.248 65 V C 1.986 177.949 176.094 -0.218 0.000 1.051 65 V CA 1.802 64.056 62.300 -0.076 0.000 1.048 65 V CB -0.886 30.970 31.823 0.056 0.000 0.666 65 V HN 0.527 nan 8.190 nan 0.000 0.456 66 Y N 1.700 121.787 120.300 -0.355 0.000 2.181 66 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 66 Y C 2.418 178.142 175.900 -0.293 0.000 1.146 66 Y CA 1.543 59.334 58.100 -0.515 0.000 1.164 66 Y CB -0.574 37.700 38.460 -0.310 0.000 0.982 66 Y HN 0.142 nan 8.280 nan 0.000 0.515 67 A N 0.088 122.783 122.820 -0.209 0.000 1.908 67 A HA -0.214 4.106 4.320 0.001 0.000 0.218 67 A C 2.167 179.626 177.584 -0.207 0.000 1.181 67 A CA 1.864 53.768 52.037 -0.222 0.000 0.627 67 A CB -1.247 17.671 19.000 -0.137 0.000 0.818 67 A HN 0.523 nan 8.150 nan 0.000 0.445 68 L N -0.178 120.953 121.223 -0.152 0.000 2.083 68 L HA -0.084 4.256 4.340 0.001 0.000 0.209 68 L C 2.401 179.281 176.870 0.017 0.000 1.083 68 L CA 1.648 56.461 54.840 -0.045 0.000 0.752 68 L CB -0.472 41.568 42.059 -0.033 0.000 0.899 68 L HN 0.173 nan 8.230 nan 0.000 0.433 69 V N -0.824 118.982 119.914 -0.180 0.000 2.307 69 V HA -0.274 3.846 4.120 0.001 0.000 0.245 69 V C 2.544 178.565 176.094 -0.121 0.000 1.045 69 V CA 1.635 63.825 62.300 -0.183 0.000 1.024 69 V CB -0.461 31.134 31.823 -0.381 0.000 0.651 69 V HN 0.374 nan 8.190 nan 0.000 0.449 70 L N 0.243 121.290 121.223 -0.292 0.000 2.042 70 L HA -0.223 4.118 4.340 0.001 0.000 0.210 70 L C 2.733 179.628 176.870 0.042 0.000 1.076 70 L CA 1.714 56.445 54.840 -0.181 0.000 0.749 70 L CB -0.786 41.084 42.059 -0.315 0.000 0.893 70 L HN 0.400 nan 8.230 nan 0.000 0.432 71 A N -0.776 122.042 122.820 -0.003 0.000 2.042 71 A HA -0.280 4.040 4.320 0.001 0.000 0.222 71 A C 1.760 179.335 177.584 -0.014 0.000 1.167 71 A CA 2.156 54.233 52.037 0.066 0.000 0.649 71 A CB -0.720 18.238 19.000 -0.071 0.000 0.809 71 A HN 0.563 nan 8.150 nan 0.000 0.457 72 H N -1.805 117.300 119.070 0.059 0.000 2.557 72 H HA 0.332 4.889 4.556 0.000 0.000 0.281 72 H C 1.682 177.016 175.328 0.010 0.000 0.990 72 H CA 0.901 56.972 56.048 0.039 0.000 1.278 72 H CB 0.179 29.969 29.762 0.047 0.000 1.451 72 H HN 0.355 nan 8.280 nan 0.000 0.516 73 L N -0.860 120.433 121.223 0.116 0.000 2.463 73 L HA 0.304 4.644 4.340 0.001 0.000 0.219 73 L C 0.966 177.842 176.870 0.011 0.000 1.088 73 L CA 0.327 55.196 54.840 0.049 0.000 0.849 73 L CB 0.053 42.131 42.059 0.031 0.000 1.012 73 L HN 0.464 nan 8.230 nan 0.000 0.468 74 G N 0.645 109.474 108.800 0.047 0.000 2.660 74 G HA2 -0.264 3.697 3.960 0.001 0.000 0.215 74 G HA3 -0.264 3.697 3.960 0.001 0.000 0.215 74 G C 0.360 175.260 174.900 0.001 0.000 1.345 74 G CA 0.011 45.094 45.100 -0.028 0.000 0.877 74 G HN 0.124 nan 8.290 nan 0.000 0.549 75 R N 0.044 120.463 120.500 -0.136 0.000 2.073 75 R HA 0.135 4.475 4.340 0.001 0.000 0.234 75 R C 2.897 179.241 176.300 0.073 0.000 1.134 75 R CA 2.343 58.386 56.100 -0.095 0.000 0.952 75 R CB -0.607 29.634 30.300 -0.100 0.000 0.850 75 R HN 0.904 nan 8.270 nan 0.000 0.433 76 E N 1.245 121.462 120.200 0.027 0.000 2.515 76 E HA 0.146 4.496 4.350 0.001 0.000 0.201 76 E C 0.460 177.100 176.600 0.066 0.000 1.071 76 E CA 0.880 57.309 56.400 0.049 0.000 0.880 76 E CB -0.101 29.610 29.700 0.018 0.000 0.828 76 E HN 0.484 nan 8.360 nan 0.000 0.540 77 A N -0.924 121.942 122.820 0.078 0.000 2.305 77 A HA 0.760 5.080 4.320 0.001 0.000 0.322 77 A C 0.084 177.746 177.584 0.130 0.000 1.187 77 A CA 0.202 52.288 52.037 0.082 0.000 0.825 77 A CB 1.116 20.147 19.000 0.052 0.000 1.164 77 A HN 1.336 nan 8.150 nan 0.000 0.498 78 L N 1.689 122.992 121.223 0.133 0.000 2.506 78 L HA 0.772 5.112 4.340 0.001 0.000 0.247 78 L C 0.625 177.618 176.870 0.206 0.000 1.141 78 L CA -0.220 54.729 54.840 0.182 0.000 0.973 78 L CB -0.563 41.580 42.059 0.139 0.000 1.319 78 L HN 1.435 nan 8.230 nan 0.000 0.455 79 A N 1.458 124.433 122.820 0.259 0.000 2.488 79 A HA 0.628 4.948 4.320 0.001 0.000 0.249 79 A C 0.125 177.965 177.584 0.426 0.000 1.083 79 A CA -0.078 52.139 52.037 0.300 0.000 0.768 79 A CB 0.382 19.474 19.000 0.155 0.000 1.017 79 A HN 1.369 nan 8.150 nan 0.000 0.496 80 V N 3.623 123.748 119.914 0.351 0.000 2.443 80 V HA 0.244 4.365 4.120 0.001 0.000 0.293 80 V C 0.294 176.521 176.094 0.223 0.000 1.021 80 V CA -0.550 61.903 62.300 0.255 0.000 0.848 80 V CB 1.725 33.637 31.823 0.149 0.000 0.998 80 V HN 0.971 nan 8.190 nan 0.000 0.424 81 T N 3.397 118.043 114.554 0.152 0.000 2.871 81 T HA 0.106 4.456 4.350 0.001 0.000 0.296 81 T C 1.276 175.920 174.700 -0.092 0.000 0.998 81 T CA 0.690 62.697 62.100 -0.155 0.000 1.162 81 T CB 0.730 69.501 68.868 -0.163 0.000 0.947 81 T HN 0.993 nan 8.240 nan 0.000 0.536 82 T N -0.472 113.993 114.554 -0.147 0.000 3.038 82 T HA 0.162 4.513 4.350 0.001 0.000 0.244 82 T C 0.581 175.232 174.700 -0.082 0.000 1.016 82 T CA -0.313 61.741 62.100 -0.075 0.000 1.098 82 T CB 0.275 69.116 68.868 -0.044 0.000 0.954 82 T HN 0.607 nan 8.240 nan 0.000 0.469 83 N N 0.469 119.088 118.700 -0.135 0.000 2.329 83 N HA 0.555 5.295 4.740 0.001 0.000 0.282 83 N C -2.158 173.277 175.510 -0.125 0.000 1.198 83 N CA -0.424 52.571 53.050 -0.091 0.000 0.790 83 N CB 2.359 40.802 38.487 -0.073 0.000 1.579 83 N HN 0.412 nan 8.380 nan 0.000 0.475 84 A N 1.048 123.837 122.820 -0.052 0.000 2.455 84 A HA 0.636 4.957 4.320 0.001 0.000 0.300 84 A C -1.153 176.420 177.584 -0.018 0.000 1.040 84 A CA -0.542 51.464 52.037 -0.052 0.000 0.697 84 A CB 1.119 20.170 19.000 0.085 0.000 1.265 84 A HN 0.735 nan 8.150 nan 0.000 0.407 85 S N 1.049 116.707 115.700 -0.069 0.000 2.541 85 S HA 0.871 5.341 4.470 0.001 0.000 0.280 85 S C -1.252 173.271 174.600 -0.129 0.000 1.112 85 S CA -0.646 57.514 58.200 -0.066 0.000 0.925 85 S CB 1.324 64.483 63.200 -0.068 0.000 1.067 85 S HN 0.692 nan 8.310 nan 0.000 0.479 86 L N 1.858 122.979 121.223 -0.170 0.000 2.431 86 L HA 0.572 4.912 4.340 0.001 0.000 0.266 86 L C -1.116 175.477 176.870 -0.462 0.000 0.978 86 L CA -0.229 54.387 54.840 -0.374 0.000 0.822 86 L CB 2.204 43.934 42.059 -0.548 0.000 1.310 86 L HN 0.762 nan 8.230 nan 0.000 0.409 87 D N 2.651 122.766 120.400 -0.475 0.000 2.391 87 D HA 0.481 5.121 4.640 0.001 0.000 0.245 87 D C -0.712 175.330 176.300 -0.430 0.000 1.069 87 D CA -0.118 53.670 54.000 -0.353 0.000 0.831 87 D CB 1.861 42.554 40.800 -0.177 0.000 1.204 87 D HN 0.082 nan 8.370 nan 0.000 0.503 91 K N 1.582 122.001 120.400 0.032 0.000 2.350 91 K HA 0.371 4.692 4.320 0.001 0.000 0.279 91 K C -2.345 174.274 176.600 0.033 0.000 1.027 91 K CA -1.195 55.107 56.287 0.026 0.000 0.969 91 K CB -0.605 31.902 32.500 0.012 0.000 0.954 91 K HN 0.286 nan 8.250 nan 0.000 0.474 92 P HA 0.061 nan 4.420 nan 0.000 0.269 92 P C -0.492 176.828 177.300 0.034 0.000 1.217 92 P CA -0.305 62.819 63.100 0.041 0.000 0.783 92 P CB 0.496 32.223 31.700 0.044 0.000 0.898 93 E N 0.895 121.119 120.200 0.039 0.000 2.316 93 E HA 0.192 4.542 4.350 0.001 0.000 0.275 93 E C -0.343 176.272 176.600 0.025 0.000 1.029 93 E CA -0.053 56.366 56.400 0.032 0.000 0.871 93 E CB 0.236 29.959 29.700 0.037 0.000 1.022 93 E HN 0.191 nan 8.360 nan 0.000 0.418 94 S N 3.250 118.961 115.700 0.018 0.000 2.528 94 S HA 0.474 4.944 4.470 0.001 0.000 0.277 94 S C 0.825 175.431 174.600 0.011 0.000 1.297 94 S CA 0.530 58.737 58.200 0.012 0.000 1.052 94 S CB 0.235 63.441 63.200 0.009 0.000 0.917 94 S HN 0.996 nan 8.310 nan 0.000 0.492 95 G N 4.191 112.995 108.800 0.006 0.000 2.141 95 G HA2 -0.190 3.771 3.960 0.001 0.000 0.242 95 G HA3 -0.190 3.771 3.960 0.001 0.000 0.242 95 G C -0.025 174.878 174.900 0.006 0.000 0.982 95 G CA -0.028 45.074 45.100 0.003 0.000 0.662 95 G HN 0.727 nan 8.290 nan 0.000 0.527 96 R N 0.090 120.597 120.500 0.013 0.000 2.740 96 R HA 0.487 4.827 4.340 0.001 0.000 0.282 96 R C -0.881 175.433 176.300 0.022 0.000 0.969 96 R CA -1.067 55.044 56.100 0.019 0.000 0.918 96 R CB 1.124 31.442 30.300 0.030 0.000 1.175 96 R HN 0.100 nan 8.270 nan 0.000 0.464 97 D N 0.997 121.411 120.400 0.023 0.000 2.361 97 D HA 0.134 4.774 4.640 0.001 0.000 0.239 97 D C -0.461 175.875 176.300 0.060 0.000 1.200 97 D CA -0.039 53.979 54.000 0.030 0.000 0.915 97 D CB 0.703 41.520 40.800 0.028 0.000 1.170 97 D HN 0.054 nan 8.370 nan 0.000 0.444 98 L N 0.870 122.140 121.223 0.078 0.000 2.329 98 L HA 0.423 4.763 4.340 0.001 0.000 0.279 98 L C -1.098 175.848 176.870 0.128 0.000 1.014 98 L CA -0.425 54.480 54.840 0.108 0.000 0.814 98 L CB 1.154 43.279 42.059 0.109 0.000 1.257 98 L HN 0.213 nan 8.230 nan 0.000 0.424 99 L N 3.885 125.201 121.223 0.155 0.000 2.341 99 L HA 0.657 4.997 4.340 0.001 0.000 0.278 99 L C 0.241 177.224 176.870 0.188 0.000 1.005 99 L CA -0.684 54.252 54.840 0.159 0.000 0.818 99 L CB 1.816 43.965 42.059 0.150 0.000 1.259 99 L HN 0.728 nan 8.230 nan 0.000 0.418 100 G N 2.269 111.141 108.800 0.121 0.000 2.415 100 G HA2 0.470 4.431 3.960 0.001 0.000 0.317 100 G HA3 0.470 4.431 3.960 0.001 0.000 0.317 100 G C -0.605 174.349 174.900 0.091 0.000 1.152 100 G CA -0.349 44.804 45.100 0.088 0.000 0.956 100 G HN 0.596 nan 8.290 nan 0.000 0.458 101 Q N 1.573 121.466 119.800 0.155 0.000 2.456 101 Q HA 0.507 4.847 4.340 0.001 0.000 0.234 101 Q C 0.082 176.125 176.000 0.070 0.000 1.061 101 Q CA -0.434 55.443 55.803 0.122 0.000 0.896 101 Q CB 1.785 30.634 28.738 0.185 0.000 1.233 101 Q HN 0.586 nan 8.270 nan 0.000 0.506 102 A N 3.624 126.458 122.820 0.022 0.000 2.304 102 A HA 0.665 4.985 4.320 0.001 0.000 0.301 102 A C -0.139 177.439 177.584 -0.009 0.000 1.132 102 A CA -0.679 51.351 52.037 -0.012 0.000 0.819 102 A CB 0.673 19.649 19.000 -0.040 0.000 1.094 102 A HN 0.827 nan 8.150 nan 0.000 0.492 103 R N 1.389 121.869 120.500 -0.033 0.000 2.744 103 R HA 0.704 5.044 4.340 0.001 0.000 0.279 103 R C -1.874 174.340 176.300 -0.142 0.000 0.977 103 R CA -0.826 55.245 56.100 -0.048 0.000 0.906 103 R CB 1.070 31.363 30.300 -0.011 0.000 1.197 103 R HN 0.450 nan 8.270 nan 0.000 0.463 104 L N 3.325 124.391 121.223 -0.262 0.000 2.292 104 L HA 0.303 4.643 4.340 0.001 0.000 0.284 104 L C 0.245 176.699 176.870 -0.693 0.000 1.065 104 L CA -0.410 54.098 54.840 -0.552 0.000 0.806 104 L CB 1.288 42.833 42.059 -0.857 0.000 1.175 104 L HN 0.869 nan 8.230 nan 0.000 0.431 105 L N 3.163 124.091 121.223 -0.492 0.000 2.537 105 L HA 0.332 4.672 4.340 0.001 0.000 0.224 105 L C 0.411 177.099 176.870 -0.304 0.000 1.065 105 L CA 0.020 54.674 54.840 -0.309 0.000 0.860 105 L CB 0.078 42.045 42.059 -0.153 0.000 1.086 105 L HN 0.561 nan 8.230 nan 0.000 0.482 106 K N 0.726 120.907 120.400 -0.366 0.000 2.572 106 K HA 0.410 4.730 4.320 0.001 0.000 0.263 106 K C -2.167 174.304 176.600 -0.215 0.000 0.932 106 K CA -0.631 55.531 56.287 -0.208 0.000 0.838 106 K CB 2.547 34.986 32.500 -0.101 0.000 1.366 106 K HN -0.174 nan 8.250 nan 0.000 0.425 107 L N 3.374 124.530 121.223 -0.112 0.000 2.529 107 L HA 0.529 4.869 4.340 0.001 0.000 0.258 107 L C -0.371 176.489 176.870 -0.016 0.000 1.032 107 L CA 0.061 54.854 54.840 -0.078 0.000 0.899 107 L CB 1.219 43.228 42.059 -0.083 0.000 1.174 107 L HN 0.795 nan 8.230 nan 0.000 0.458 108 G N 1.432 110.225 108.800 -0.012 0.000 2.702 108 G HA2 0.554 4.514 3.960 0.001 0.000 0.254 108 G HA3 0.554 4.514 3.960 0.001 0.000 0.254 108 G C 0.751 175.657 174.900 0.011 0.000 1.380 108 G CA 0.173 45.275 45.100 0.003 0.000 1.042 108 G HN 0.575 nan 8.290 nan 0.000 0.557 109 R N -1.476 119.032 120.500 0.014 0.000 2.062 109 R HA 0.033 4.373 4.340 0.001 0.000 0.231 109 R C 2.606 178.919 176.300 0.022 0.000 1.136 109 R CA 2.712 58.822 56.100 0.017 0.000 0.948 109 R CB -1.636 28.674 30.300 0.016 0.000 0.845 109 R HN 0.930 nan 8.270 nan 0.000 0.430 110 T N -3.958 110.609 114.554 0.022 0.000 2.971 110 T HA 0.463 4.813 4.350 0.001 0.000 0.252 110 T C 0.495 175.216 174.700 0.036 0.000 1.022 110 T CA -0.080 62.037 62.100 0.029 0.000 0.980 110 T CB 0.265 69.147 68.868 0.024 0.000 1.044 110 T HN 0.176 nan 8.240 nan 0.000 0.501 111 L N 1.098 122.339 121.223 0.029 0.000 2.409 111 L HA 0.808 5.148 4.340 0.001 0.000 0.262 111 L C -1.212 175.673 176.870 0.026 0.000 0.992 111 L CA -1.348 53.512 54.840 0.035 0.000 0.817 111 L CB 2.270 44.340 42.059 0.018 0.000 1.350 111 L HN 0.262 nan 8.230 nan 0.000 0.411 112 A N 2.757 125.610 122.820 0.056 0.000 2.386 112 A HA 0.875 5.195 4.320 0.001 0.000 0.311 112 A C -1.330 176.290 177.584 0.059 0.000 1.068 112 A CA -0.478 51.575 52.037 0.027 0.000 0.743 112 A CB 1.975 20.989 19.000 0.023 0.000 1.258 112 A HN 0.342 nan 8.150 nan 0.000 0.429 113 V N 0.903 120.799 119.914 -0.029 0.000 2.709 113 V HA 0.876 4.996 4.120 0.001 0.000 0.308 113 V C 0.434 176.474 176.094 -0.091 0.000 1.062 113 V CA 0.065 62.346 62.300 -0.033 0.000 0.901 113 V CB 1.925 33.713 31.823 -0.058 0.000 1.003 113 V HN 1.465 nan 8.190 nan 0.000 0.425 114 G N 2.311 111.080 108.800 -0.051 0.000 2.690 114 G HA2 0.784 4.744 3.960 0.001 0.000 0.291 114 G HA3 0.784 4.744 3.960 0.001 0.000 0.291 114 G C -2.094 172.763 174.900 -0.071 0.000 1.403 114 G CA -0.450 44.596 45.100 -0.091 0.000 0.864 114 G HN 0.788 nan 8.290 nan 0.000 0.480 115 D N -1.426 118.927 120.400 -0.079 0.000 2.559 115 D HA 0.764 5.405 4.640 0.001 0.000 0.250 115 D C -0.903 175.357 176.300 -0.065 0.000 1.135 115 D CA -0.824 53.132 54.000 -0.074 0.000 0.955 115 D CB 2.091 42.849 40.800 -0.071 0.000 1.442 115 D HN 0.671 nan 8.370 nan 0.000 0.471 116 I N -0.644 119.882 120.570 -0.074 0.000 2.787 116 I HA 0.424 4.595 4.170 0.001 0.000 0.294 116 I C -1.921 174.145 176.117 -0.084 0.000 1.365 116 I CA -0.824 60.438 61.300 -0.063 0.000 1.029 116 I CB 1.611 39.562 38.000 -0.082 0.000 1.313 116 I HN 0.416 nan 8.210 nan 0.000 0.431 117 L N 6.861 128.050 121.223 -0.056 0.000 2.346 117 L HA 0.551 4.891 4.340 0.001 0.000 0.276 117 L C -1.394 175.342 176.870 -0.224 0.000 1.006 117 L CA -1.005 53.728 54.840 -0.179 0.000 0.817 117 L CB 1.876 43.847 42.059 -0.146 0.000 1.272 117 L HN 0.426 nan 8.230 nan 0.000 0.421 118 L N 3.340 124.330 121.223 -0.389 0.000 2.322 118 L HA 0.570 4.911 4.340 0.001 0.000 0.281 118 L C -0.759 175.841 176.870 -0.451 0.000 1.014 118 L CA 0.066 54.770 54.840 -0.227 0.000 0.815 118 L CB 1.418 43.408 42.059 -0.115 0.000 1.247 118 L HN 0.207 nan 8.230 nan 0.000 0.421 119 F N -0.018 119.944 119.950 0.020 0.000 2.576 119 F HA 0.515 5.042 4.527 0.000 0.000 0.313 119 F C 0.581 176.397 175.800 0.028 0.000 1.078 119 F CA -0.804 57.209 58.000 0.022 0.000 0.921 119 F CB 1.954 40.963 39.000 0.015 0.000 1.232 119 F HN 0.235 nan 8.300 nan 0.000 0.459 120 S N 0.871 116.693 115.700 0.204 0.000 2.528 120 S HA 0.083 4.554 4.470 0.001 0.000 0.277 120 S C -0.173 174.514 174.600 0.144 0.000 1.297 120 S CA -0.612 57.672 58.200 0.140 0.000 1.052 120 S CB 0.540 63.798 63.200 0.096 0.000 0.917 120 S HN 0.616 nan 8.310 nan 0.000 0.492 121 E N 2.131 122.389 120.200 0.097 0.000 2.376 121 E HA 0.388 4.738 4.350 0.001 0.000 0.266 121 E C 0.725 177.348 176.600 0.039 0.000 1.009 121 E CA 0.376 56.812 56.400 0.060 0.000 0.902 121 E CB 0.117 29.841 29.700 0.040 0.000 0.972 121 E HN 0.857 nan 8.360 nan 0.000 0.439 125 A N 2.999 125.933 122.820 0.190 0.000 2.396 125 A HA 0.589 4.909 4.320 0.001 0.000 0.279 125 A C -2.228 175.425 177.584 0.115 0.000 1.165 125 A CA -0.571 51.553 52.037 0.145 0.000 0.824 125 A CB -0.294 18.750 19.000 0.074 0.000 1.100 125 A HN 0.256 nan 8.150 nan 0.000 0.516 126 P HA 0.070 nan 4.420 nan 0.000 0.271 126 P C 1.174 178.325 177.300 -0.248 0.000 1.220 126 P CA -0.039 62.768 63.100 -0.488 0.000 0.768 126 P CB 0.992 32.264 31.700 -0.713 0.000 0.848 127 V N 1.151 120.939 119.914 -0.209 0.000 2.515 127 V HA 0.168 4.288 4.120 0.001 0.000 0.250 127 V C 0.717 176.769 176.094 -0.070 0.000 1.058 127 V CA 1.560 63.815 62.300 -0.076 0.000 1.064 127 V CB -1.110 30.708 31.823 -0.007 0.000 0.675 127 V HN 0.704 nan 8.190 nan 0.000 0.461 128 A N 0.550 123.271 122.820 -0.165 0.000 2.574 128 A HA 0.851 5.171 4.320 0.001 0.000 0.297 128 A C -0.574 176.865 177.584 -0.242 0.000 1.062 128 A CA -0.694 51.239 52.037 -0.174 0.000 0.686 128 A CB 1.610 20.533 19.000 -0.127 0.000 1.285 128 A HN 0.797 nan 8.150 nan 0.000 0.403 129 R N 0.121 120.477 120.500 -0.241 0.000 2.803 129 R HA 0.914 5.254 4.340 0.001 0.000 0.276 129 R C -0.624 175.539 176.300 -0.227 0.000 0.978 129 R CA 0.019 55.992 56.100 -0.210 0.000 0.939 129 R CB 1.839 32.044 30.300 -0.159 0.000 1.179 129 R HN 0.951 nan 8.270 nan 0.000 0.472 130 S N 0.329 115.918 115.700 -0.186 0.000 2.550 130 S HA 0.673 5.143 4.470 0.001 0.000 0.270 130 S C -1.153 173.361 174.600 -0.144 0.000 1.145 130 S CA -0.545 57.543 58.200 -0.187 0.000 0.852 130 S CB 1.858 64.930 63.200 -0.213 0.000 1.119 130 S HN 0.740 nan 8.310 nan 0.000 0.465 134 Y N 0.707 121.006 120.300 -0.003 0.000 2.462 134 Y HA 0.687 5.238 4.550 0.000 0.000 0.346 134 Y C 0.428 176.344 175.900 0.027 0.000 0.976 134 Y CA -0.886 57.233 58.100 0.031 0.000 1.044 134 Y CB 2.185 40.680 38.460 0.060 0.000 1.230 134 Y HN 0.586 nan 8.280 nan 0.000 0.455 135 S N 3.049 118.850 115.700 0.169 0.000 2.499 135 S HA 0.629 5.099 4.470 0.001 0.000 0.279 135 S C -0.804 173.876 174.600 0.134 0.000 1.219 135 S CA -0.425 57.843 58.200 0.115 0.000 1.062 135 S CB -0.065 63.182 63.200 0.078 0.000 0.978 135 S HN 0.527 nan 8.310 nan 0.000 0.489 136 I N 6.929 127.557 120.570 0.096 0.000 2.328 136 I HA 0.357 4.527 4.170 0.001 0.000 0.287 136 I C -2.013 174.143 176.117 0.065 0.000 1.012 136 I CA -2.190 59.160 61.300 0.083 0.000 1.195 136 I CB 1.572 39.608 38.000 0.060 0.000 1.350 136 I HN 0.509 nan 8.210 nan 0.000 0.464 137 P HA 0.385 nan 4.420 nan 0.000 0.277 137 P C -2.458 174.868 177.300 0.044 0.000 1.276 137 P CA -0.815 62.317 63.100 0.053 0.000 0.788 137 P CB -0.250 31.484 31.700 0.057 0.000 1.114 138 P HA 0.000 nan 4.420 nan 0.000 0.216 138 P CA 0.000 63.118 63.100 0.030 0.000 0.800 138 P CB 0.000 31.715 31.700 0.025 0.000 0.726