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 1jts_1_V DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.014 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.493 38.487 0.009 0.000 1.341 14 L N 2.852 124.086 121.223 0.018 0.000 2.456 14 L HA 0.379 4.719 4.340 0.001 0.000 0.257 14 L C -0.127 176.763 176.870 0.034 0.000 1.162 14 L CA -0.445 54.407 54.840 0.020 0.000 0.808 14 L CB 0.752 42.823 42.059 0.020 0.000 1.136 14 L HN 0.231 nan 8.230 nan 0.000 0.466 15 L N 0.924 122.164 121.223 0.029 0.000 2.334 15 L HA 0.322 4.662 4.340 0.001 0.000 0.270 15 L C -0.287 176.624 176.870 0.069 0.000 1.018 15 L CA -0.382 54.488 54.840 0.049 0.000 0.811 15 L CB 1.158 43.232 42.059 0.025 0.000 1.271 15 L HN 0.430 nan 8.230 nan 0.000 0.443 16 Y N 0.860 121.158 120.300 -0.004 0.000 2.359 16 Y HA 0.348 4.898 4.550 0.001 0.000 0.330 16 Y C 0.232 176.129 175.900 -0.004 0.000 1.143 16 Y CA 0.609 58.706 58.100 -0.004 0.000 1.318 16 Y CB 1.008 39.466 38.460 -0.003 0.000 1.234 16 Y HN 0.654 nan 8.280 nan 0.000 0.522 17 T N 5.704 119.614 114.554 -1.073 0.000 3.047 17 T HA 0.268 4.618 4.350 0.001 0.000 0.340 17 T C 0.056 174.266 174.700 -0.816 0.000 1.421 17 T CA -0.821 60.790 62.100 -0.816 0.000 1.090 17 T CB 1.089 69.758 68.868 -0.332 0.000 1.292 17 T HN 0.839 nan 8.240 nan 0.000 0.480 18 R N 1.904 122.082 120.500 -0.537 0.000 2.339 18 R HA 0.072 4.413 4.340 0.001 0.000 0.199 18 R C 0.875 177.088 176.300 -0.144 0.000 1.018 18 R CA -0.035 55.921 56.100 -0.240 0.000 1.036 18 R CB -0.091 30.149 30.300 -0.099 0.000 0.899 18 R HN 0.406 nan 8.270 nan 0.000 0.473 19 N N 2.997 121.597 118.700 -0.167 0.000 2.423 19 N HA -0.096 4.644 4.740 0.001 0.000 0.275 19 N C -0.246 175.219 175.510 -0.074 0.000 1.283 19 N CA 0.316 53.305 53.050 -0.101 0.000 0.932 19 N CB 0.549 38.976 38.487 -0.099 0.000 1.185 19 N HN 0.177 nan 8.380 nan 0.000 0.483 20 D N 3.175 123.548 120.400 -0.044 0.000 2.826 20 D HA -0.029 4.611 4.640 0.001 0.000 0.247 20 D C -0.209 176.080 176.300 -0.018 0.000 1.238 20 D CA -0.157 53.830 54.000 -0.022 0.000 0.894 20 D CB -0.343 40.451 40.800 -0.010 0.000 1.100 20 D HN 0.010 nan 8.370 nan 0.000 0.453 21 V N 1.465 121.363 119.914 -0.026 0.000 2.465 21 V HA 0.133 4.253 4.120 0.001 0.000 0.279 21 V C 0.862 176.948 176.094 -0.013 0.000 1.045 21 V CA -0.886 61.402 62.300 -0.020 0.000 0.938 21 V CB 1.307 33.114 31.823 -0.025 0.000 0.986 21 V HN 0.470 nan 8.190 nan 0.000 0.467 22 S N 2.488 118.184 115.700 -0.007 0.000 2.573 22 S HA -0.052 4.419 4.470 0.001 0.000 0.297 22 S C 0.682 175.281 174.600 -0.002 0.000 1.280 22 S CA -0.092 58.107 58.200 -0.002 0.000 1.061 22 S CB 0.233 63.432 63.200 -0.002 0.000 0.812 22 S HN 0.766 nan 8.310 nan 0.000 0.500 23 D N 2.324 122.726 120.400 0.004 0.000 2.182 23 D HA -0.096 4.544 4.640 0.001 0.000 0.201 23 D C 1.966 178.266 176.300 0.001 0.000 0.986 23 D CA 1.504 55.508 54.000 0.006 0.000 0.847 23 D CB -0.406 40.403 40.800 0.013 0.000 0.942 23 D HN 0.572 nan 8.370 nan 0.000 0.467 24 S N 0.283 115.984 115.700 0.001 0.000 2.380 24 S HA -0.273 4.197 4.470 0.001 0.000 0.217 24 S C 1.958 176.556 174.600 -0.004 0.000 1.036 24 S CA 1.589 59.789 58.200 -0.001 0.000 1.050 24 S CB -0.365 62.834 63.200 -0.001 0.000 1.016 24 S HN 0.092 nan 8.310 nan 0.000 0.419 25 E N 1.121 121.318 120.200 -0.006 0.000 2.114 25 E HA -0.175 4.175 4.350 0.001 0.000 0.199 25 E C 2.049 178.642 176.600 -0.013 0.000 1.008 25 E CA 1.711 58.105 56.400 -0.010 0.000 0.810 25 E CB -0.323 29.370 29.700 -0.011 0.000 0.739 25 E HN 0.581 nan 8.360 nan 0.000 0.456 26 K N 0.072 120.464 120.400 -0.013 0.000 1.991 26 K HA -0.176 4.145 4.320 0.001 0.000 0.212 26 K C 2.298 178.890 176.600 -0.014 0.000 1.049 26 K CA 1.861 58.139 56.287 -0.016 0.000 0.932 26 K CB -0.220 32.271 32.500 -0.016 0.000 0.717 26 K HN 0.055 nan 8.250 nan 0.000 0.441 27 K N 0.435 120.829 120.400 -0.009 0.000 2.074 27 K HA -0.179 4.141 4.320 0.001 0.000 0.209 27 K C 2.274 178.868 176.600 -0.009 0.000 1.048 27 K CA 1.356 57.639 56.287 -0.007 0.000 0.926 27 K CB -0.255 32.243 32.500 -0.003 0.000 0.713 27 K HN 0.181 nan 8.250 nan 0.000 0.444 28 A N 1.145 123.960 122.820 -0.009 0.000 1.859 28 A HA -0.220 4.101 4.320 0.001 0.000 0.217 28 A C 2.331 179.907 177.584 -0.014 0.000 1.198 28 A CA 2.431 54.462 52.037 -0.010 0.000 0.629 28 A CB -1.244 17.750 19.000 -0.010 0.000 0.830 28 A HN 0.302 nan 8.150 nan 0.000 0.446 29 T N -0.179 114.364 114.554 -0.017 0.000 2.684 29 T HA -0.146 4.204 4.350 0.001 0.000 0.267 29 T C 1.873 176.558 174.700 -0.025 0.000 1.036 29 T CA 1.690 63.776 62.100 -0.023 0.000 1.148 29 T CB -0.624 68.229 68.868 -0.026 0.000 0.863 29 T HN 0.160 nan 8.240 nan 0.000 0.436 30 V N 1.988 121.889 119.914 -0.022 0.000 2.380 30 V HA -0.191 3.930 4.120 0.001 0.000 0.251 30 V C 2.615 178.697 176.094 -0.020 0.000 1.063 30 V CA 1.681 63.968 62.300 -0.022 0.000 1.055 30 V CB -0.596 31.216 31.823 -0.017 0.000 0.657 30 V HN 0.478 nan 8.190 nan 0.000 0.455 31 E N -0.283 119.908 120.200 -0.015 0.000 2.072 31 E HA -0.131 4.219 4.350 0.001 0.000 0.190 31 E C 2.098 178.690 176.600 -0.013 0.000 0.982 31 E CA 0.755 57.148 56.400 -0.011 0.000 0.803 31 E CB -0.564 29.132 29.700 -0.007 0.000 0.755 31 E HN 0.486 nan 8.360 nan 0.000 0.453 32 L N 1.036 122.248 121.223 -0.018 0.000 2.046 32 L HA -0.111 4.229 4.340 0.001 0.000 0.208 32 L C 2.158 179.010 176.870 -0.031 0.000 1.077 32 L CA 1.463 56.290 54.840 -0.020 0.000 0.747 32 L CB -0.700 41.345 42.059 -0.023 0.000 0.896 32 L HN 0.045 nan 8.230 nan 0.000 0.432 33 L N -0.624 120.574 121.223 -0.042 0.000 2.005 33 L HA -0.187 4.154 4.340 0.001 0.000 0.207 33 L C 2.373 179.209 176.870 -0.056 0.000 1.072 33 L CA 1.311 56.113 54.840 -0.064 0.000 0.744 33 L CB -0.892 41.127 42.059 -0.065 0.000 0.895 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 N N 0.072 118.752 118.700 -0.035 0.000 2.258 34 N HA -0.197 4.543 4.740 0.001 0.000 0.187 34 N C 1.927 177.432 175.510 -0.007 0.000 1.012 34 N CA 1.112 54.149 53.050 -0.021 0.000 0.870 34 N CB -0.121 38.359 38.487 -0.012 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.707 121.204 120.500 -0.005 0.000 2.070 35 R HA -0.073 4.267 4.340 0.001 0.000 0.232 35 R C 2.088 178.408 176.300 0.034 0.000 1.138 35 R CA 1.182 57.290 56.100 0.013 0.000 0.936 35 R CB -0.013 30.294 30.300 0.011 0.000 0.839 35 R HN 0.219 nan 8.270 nan 0.000 0.429 36 Q N 0.133 119.943 119.800 0.017 0.000 2.077 36 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 36 Q C 2.279 178.313 176.000 0.056 0.000 0.989 36 Q CA 1.520 57.351 55.803 0.047 0.000 0.853 36 Q CB -0.695 27.971 28.738 -0.121 0.000 0.907 36 Q HN 0.220 nan 8.270 nan 0.000 0.418 37 V N 1.595 121.480 119.914 -0.048 0.000 2.250 37 V HA -0.298 3.823 4.120 0.001 0.000 0.250 37 V C 2.429 178.566 176.094 0.072 0.000 1.060 37 V CA 1.935 64.222 62.300 -0.022 0.000 1.030 37 V CB -0.686 31.116 31.823 -0.035 0.000 0.643 37 V HN 0.291 nan 8.190 nan 0.000 0.445 38 I N -0.611 119.994 120.570 0.058 0.000 2.163 38 I HA -0.360 3.810 4.170 0.001 0.000 0.243 38 I C 2.669 178.838 176.117 0.087 0.000 1.085 38 I CA 2.177 63.514 61.300 0.062 0.000 1.347 38 I CB -0.475 37.551 38.000 0.042 0.000 1.044 38 I HN 0.408 nan 8.210 nan 0.000 0.408 39 Q N 0.481 120.352 119.800 0.118 0.000 2.084 39 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 39 Q C 2.252 178.315 176.000 0.105 0.000 0.978 39 Q CA 1.926 57.793 55.803 0.106 0.000 0.844 39 Q CB -0.038 28.778 28.738 0.130 0.000 0.898 39 Q HN 0.340 nan 8.270 nan 0.000 0.426 40 F N 0.438 120.357 119.950 -0.051 0.000 2.113 40 F HA -0.134 4.393 4.527 0.000 0.000 0.297 40 F C 2.107 177.881 175.800 -0.043 0.000 1.103 40 F CA 0.898 58.864 58.000 -0.057 0.000 1.248 40 F CB -0.381 38.603 39.000 -0.027 0.000 0.999 40 F HN 0.081 nan 8.300 nan 0.000 0.475 41 I N -0.050 120.625 120.570 0.176 0.000 2.194 41 I HA -0.350 3.820 4.170 0.001 0.000 0.246 41 I C 2.193 178.334 176.117 0.039 0.000 1.093 41 I CA 1.990 63.344 61.300 0.090 0.000 1.355 41 I CB -0.483 37.559 38.000 0.069 0.000 1.046 41 I HN 0.125 nan 8.210 nan 0.000 0.413 42 D N 0.778 121.194 120.400 0.028 0.000 2.117 42 D HA -0.179 4.461 4.640 0.001 0.000 0.198 42 D C 2.013 178.283 176.300 -0.050 0.000 0.982 42 D CA 0.896 54.896 54.000 0.001 0.000 0.828 42 D CB -0.008 40.799 40.800 0.012 0.000 0.967 42 D HN 0.104 nan 8.370 nan 0.000 0.464 43 L N 0.528 121.684 121.223 -0.113 0.000 2.042 43 L HA -0.159 4.181 4.340 0.001 0.000 0.210 43 L C 2.352 179.119 176.870 -0.171 0.000 1.076 43 L CA 2.290 56.993 54.840 -0.228 0.000 0.749 43 L CB -1.095 40.682 42.059 -0.469 0.000 0.893 43 L HN 0.202 nan 8.230 nan 0.000 0.432 44 S N -1.026 114.612 115.700 -0.103 0.000 2.348 44 S HA -0.223 4.248 4.470 0.001 0.000 0.221 44 S C 2.113 176.655 174.600 -0.097 0.000 1.033 44 S CA 1.537 59.698 58.200 -0.066 0.000 1.010 44 S CB -1.135 62.059 63.200 -0.009 0.000 0.891 44 S HN 0.474 nan 8.310 nan 0.000 0.442 45 L N 0.843 122.026 121.223 -0.066 0.000 2.081 45 L HA -0.092 4.249 4.340 0.001 0.000 0.212 45 L C 2.678 179.481 176.870 -0.112 0.000 1.080 45 L CA 1.504 56.308 54.840 -0.061 0.000 0.754 45 L CB -0.609 41.452 42.059 0.003 0.000 0.893 45 L HN 0.356 nan 8.230 nan 0.000 0.433 46 I N -0.815 119.680 120.570 -0.125 0.000 2.226 46 I HA -0.273 3.897 4.170 0.001 0.000 0.245 46 I C 2.475 178.404 176.117 -0.312 0.000 1.100 46 I CA 1.515 62.676 61.300 -0.232 0.000 1.374 46 I CB -0.496 37.398 38.000 -0.177 0.000 1.057 46 I HN 0.278 nan 8.210 nan 0.000 0.413 47 T N 0.547 114.993 114.554 -0.180 0.000 2.720 47 T HA -0.194 4.156 4.350 0.001 0.000 0.268 47 T C 2.013 176.533 174.700 -0.300 0.000 1.037 47 T CA 1.149 63.165 62.100 -0.140 0.000 1.144 47 T CB -0.143 68.712 68.868 -0.022 0.000 0.864 47 T HN 0.126 nan 8.240 nan 0.000 0.444 48 K N 0.815 120.956 120.400 -0.432 0.000 2.097 48 K HA -0.053 4.267 4.320 0.001 0.000 0.206 48 K C 2.479 178.642 176.600 -0.729 0.000 1.049 48 K CA 1.229 57.030 56.287 -0.810 0.000 0.933 48 K CB -0.445 31.426 32.500 -1.049 0.000 0.717 48 K HN 0.311 nan 8.250 nan 0.000 0.442 49 Q N 0.631 120.233 119.800 -0.329 0.000 2.030 49 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 49 Q C 1.831 177.846 176.000 0.025 0.000 0.986 49 Q CA 2.353 58.173 55.803 0.028 0.000 0.843 49 Q CB -0.457 28.272 28.738 -0.015 0.000 0.904 49 Q HN 0.247 nan 8.270 nan 0.000 0.420 50 A N -0.420 122.286 122.820 -0.190 0.000 1.858 50 A HA -0.246 4.075 4.320 0.001 0.000 0.216 50 A C 2.046 179.520 177.584 -0.183 0.000 1.190 50 A CA 1.982 53.916 52.037 -0.173 0.000 0.617 50 A CB -1.362 17.583 19.000 -0.092 0.000 0.827 50 A HN 0.770 nan 8.150 nan 0.000 0.443 51 H N -1.740 117.177 119.070 -0.254 0.000 2.321 51 H HA -0.246 4.310 4.556 0.000 0.000 0.295 51 H C 1.822 177.199 175.328 0.082 0.000 1.102 51 H CA 2.584 58.491 56.048 -0.235 0.000 1.266 51 H CB -0.309 29.148 29.762 -0.510 0.000 1.363 51 H HN 0.614 nan 8.280 nan 0.000 0.492 52 W N 0.637 121.908 121.300 -0.049 0.000 2.388 52 W HA -0.003 4.657 4.660 -0.000 0.000 0.294 52 W C 1.169 177.679 176.519 -0.016 0.000 1.212 52 W CA 0.869 58.190 57.345 -0.040 0.000 1.271 52 W CB -0.501 28.987 29.460 0.047 0.000 1.126 52 W HN 0.383 nan 8.180 nan 0.000 0.535 53 N N 0.225 119.064 118.700 0.231 0.000 2.251 53 N HA 0.061 4.802 4.740 0.001 0.000 0.217 53 N C 0.454 176.002 175.510 0.063 0.000 1.124 53 N CA 0.179 53.323 53.050 0.157 0.000 0.843 53 N CB 0.015 38.723 38.487 0.368 0.000 1.024 53 N HN 0.204 nan 8.380 nan 0.000 0.501 54 M N -0.387 119.209 119.600 -0.007 0.000 2.359 54 M HA 0.516 4.997 4.480 0.001 0.000 0.322 54 M C -0.294 176.046 176.300 0.067 0.000 1.166 54 M CA -0.242 55.103 55.300 0.074 0.000 1.067 54 M CB 1.469 34.119 32.600 0.084 0.000 1.523 54 M HN -0.239 nan 8.290 nan 0.000 0.467 55 R N -0.108 120.436 120.500 0.074 0.000 2.692 55 R HA 0.793 5.134 4.340 0.001 0.000 0.269 55 R C -0.721 175.599 176.300 0.033 0.000 1.030 55 R CA -0.189 55.838 56.100 -0.122 0.000 0.882 55 R CB 2.316 32.496 30.300 -0.199 0.000 1.250 55 R HN 1.177 nan 8.270 nan 0.000 0.465 56 G N 0.369 109.166 108.800 -0.005 0.000 2.352 56 G HA2 0.213 4.174 3.960 0.001 0.000 0.324 56 G HA3 0.213 4.174 3.960 0.001 0.000 0.324 56 G C -1.162 173.793 174.900 0.090 0.000 1.249 56 G CA -0.547 44.583 45.100 0.050 0.000 1.053 56 G HN 0.769 nan 8.290 nan 0.000 0.492 57 A N -0.283 122.579 122.820 0.070 0.000 2.498 57 A HA 0.516 4.836 4.320 0.001 0.000 0.239 57 A C 1.284 178.914 177.584 0.076 0.000 1.068 57 A CA 1.659 53.732 52.037 0.061 0.000 0.766 57 A CB -0.192 18.831 19.000 0.038 0.000 1.003 57 A HN 2.578 nan 8.150 nan 0.000 0.497 58 N N -0.162 118.572 118.700 0.056 0.000 2.708 58 N HA -0.259 4.482 4.740 0.001 0.000 0.249 58 N C 0.044 175.573 175.510 0.032 0.000 1.097 58 N CA 1.470 54.532 53.050 0.021 0.000 0.710 58 N CB -1.751 36.727 38.487 -0.015 0.000 1.032 58 N HN 0.801 nan 8.380 nan 0.000 0.551 59 F N 0.372 120.304 119.950 -0.031 0.000 2.031 59 F HA -0.106 4.421 4.527 0.000 0.000 0.295 59 F C 2.087 177.875 175.800 -0.021 0.000 1.133 59 F CA 1.781 59.762 58.000 -0.032 0.000 1.188 59 F CB -0.614 38.349 39.000 -0.062 0.000 0.974 59 F HN 0.193 nan 8.300 nan 0.000 0.473 60 I N 1.306 121.585 120.570 -0.484 0.000 2.151 60 I HA -0.272 3.899 4.170 0.001 0.000 0.243 60 I C 2.466 178.362 176.117 -0.368 0.000 1.080 60 I CA 1.810 62.765 61.300 -0.575 0.000 1.339 60 I CB -1.224 36.694 38.000 -0.137 0.000 1.039 60 I HN 0.322 nan 8.210 nan 0.000 0.409 61 A N -0.472 122.206 122.820 -0.237 0.000 1.865 61 A HA -0.185 4.135 4.320 0.001 0.000 0.217 61 A C 2.380 179.807 177.584 -0.261 0.000 1.191 61 A CA 2.465 54.373 52.037 -0.214 0.000 0.623 61 A CB -1.366 17.529 19.000 -0.175 0.000 0.826 61 A HN 0.335 nan 8.150 nan 0.000 0.444 62 V N 0.070 119.834 119.914 -0.250 0.000 2.343 62 V HA -0.294 3.826 4.120 0.001 0.000 0.247 62 V C 2.518 178.445 176.094 -0.278 0.000 1.051 62 V CA 2.181 64.334 62.300 -0.246 0.000 1.036 62 V CB -1.126 30.609 31.823 -0.148 0.000 0.654 62 V HN 0.804 nan 8.190 nan 0.000 0.451 63 H N 0.732 119.525 119.070 -0.461 0.000 2.319 63 H HA -0.212 4.344 4.556 0.000 0.000 0.297 63 H C 2.312 177.527 175.328 -0.188 0.000 1.097 63 H CA 2.425 58.217 56.048 -0.426 0.000 1.285 63 H CB 0.186 29.341 29.762 -1.012 0.000 1.368 63 H HN 0.582 nan 8.280 nan 0.000 0.495 64 E N 0.140 120.173 120.200 -0.278 0.000 2.076 64 E HA -0.131 4.219 4.350 0.001 0.000 0.190 64 E C 2.551 178.910 176.600 -0.402 0.000 0.979 64 E CA 0.627 56.858 56.400 -0.281 0.000 0.807 64 E CB -0.060 29.536 29.700 -0.173 0.000 0.761 64 E HN 0.445 nan 8.360 nan 0.000 0.454 65 M N 0.853 120.186 119.600 -0.445 0.000 2.082 65 M HA -0.232 4.249 4.480 0.001 0.000 0.258 65 M C 1.883 177.554 176.300 -1.048 0.000 1.069 65 M CA 1.417 56.322 55.300 -0.658 0.000 1.102 65 M CB -0.007 32.231 32.600 -0.602 0.000 1.336 65 M HN 0.113 nan 8.290 nan 0.000 0.404 66 L N 0.946 121.677 121.223 -0.819 0.000 2.013 66 L HA -0.281 4.059 4.340 0.001 0.000 0.212 66 L C 2.246 178.717 176.870 -0.664 0.000 1.073 66 L CA 1.990 56.388 54.840 -0.736 0.000 0.753 66 L CB -1.582 40.242 42.059 -0.392 0.000 0.890 66 L HN 0.401 nan 8.230 nan 0.000 0.432 67 D N -0.734 119.252 120.400 -0.690 0.000 2.158 67 D HA -0.164 4.476 4.640 0.001 0.000 0.197 67 D C 2.076 178.131 176.300 -0.409 0.000 0.995 67 D CA 1.352 54.975 54.000 -0.628 0.000 0.846 67 D CB -0.034 40.407 40.800 -0.599 0.000 0.941 67 D HN 0.401 nan 8.370 nan 0.000 0.456 68 G N 0.086 108.624 108.800 -0.437 0.000 2.459 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 68 G C 1.468 176.264 174.900 -0.174 0.000 1.183 68 G CA 0.501 45.431 45.100 -0.284 0.000 0.776 68 G HN 0.175 nan 8.290 nan 0.000 0.552 69 F N 1.016 120.689 119.950 -0.461 0.000 2.065 69 F HA -0.058 4.469 4.527 0.001 0.000 0.298 69 F C 2.663 178.351 175.800 -0.188 0.000 1.112 69 F CA 1.125 58.752 58.000 -0.620 0.000 1.212 69 F CB -1.193 37.439 39.000 -0.614 0.000 0.975 69 F HN 0.072 nan 8.300 nan 0.000 0.476 70 R N 0.028 120.535 120.500 0.012 0.000 2.112 70 R HA -0.209 4.131 4.340 0.001 0.000 0.242 70 R C 2.155 178.469 176.300 0.022 0.000 1.137 70 R CA 2.465 58.552 56.100 -0.021 0.000 0.944 70 R CB -0.720 29.474 30.300 -0.176 0.000 0.857 70 R HN 0.264 nan 8.270 nan 0.000 0.435 71 T N 0.424 114.971 114.554 -0.012 0.000 2.684 71 T HA -0.171 4.180 4.350 0.001 0.000 0.267 71 T C 1.764 176.513 174.700 0.082 0.000 1.036 71 T CA 1.548 63.656 62.100 0.014 0.000 1.148 71 T CB -0.303 68.555 68.868 -0.016 0.000 0.863 71 T HN 0.491 nan 8.240 nan 0.000 0.436 72 A N 1.085 124.007 122.820 0.169 0.000 1.898 72 A HA 0.012 4.332 4.320 0.001 0.000 0.216 72 A C 2.190 179.990 177.584 0.360 0.000 1.181 72 A CA 1.067 53.267 52.037 0.271 0.000 0.620 72 A CB -0.792 18.551 19.000 0.572 0.000 0.819 72 A HN 0.319 nan 8.150 nan 0.000 0.442 73 L N 0.140 121.608 121.223 0.407 0.000 1.971 73 L HA -0.216 4.125 4.340 0.001 0.000 0.215 73 L C 2.474 179.543 176.870 0.332 0.000 1.072 73 L CA 1.895 56.991 54.840 0.426 0.000 0.758 73 L CB -0.919 41.287 42.059 0.245 0.000 0.889 73 L HN 0.443 nan 8.230 nan 0.000 0.433 74 I N -1.511 119.168 120.570 0.181 0.000 2.236 74 I HA -0.450 3.720 4.170 0.001 0.000 0.249 74 I C 2.829 178.988 176.117 0.070 0.000 1.102 74 I CA 1.496 62.861 61.300 0.108 0.000 1.365 74 I CB -0.555 37.477 38.000 0.054 0.000 1.051 74 I HN 0.508 nan 8.210 nan 0.000 0.420 75 C N 0.902 120.223 119.300 0.036 0.000 2.442 75 C HA -0.211 4.249 4.460 0.001 0.000 0.279 75 C C 2.936 177.881 174.990 -0.076 0.000 1.237 75 C CA 1.193 60.175 59.018 -0.061 0.000 1.722 75 C CB -1.191 26.456 27.740 -0.155 0.000 2.056 75 C HN 0.473 nan 8.230 nan 0.000 0.469 76 H N 0.506 119.601 119.070 0.041 0.000 2.290 76 H HA -0.152 4.404 4.556 0.001 0.000 0.298 76 H C 2.340 177.563 175.328 -0.175 0.000 1.087 76 H CA 2.076 58.095 56.048 -0.047 0.000 1.291 76 H CB -1.121 28.657 29.762 0.025 0.000 1.369 76 H HN 0.613 nan 8.280 nan 0.000 0.492 77 L N 0.591 121.815 121.223 0.001 0.000 1.997 77 L HA -0.254 4.086 4.340 0.001 0.000 0.216 77 L C 2.626 179.449 176.870 -0.077 0.000 1.074 77 L CA 1.981 56.756 54.840 -0.109 0.000 0.763 77 L CB -0.556 41.552 42.059 0.081 0.000 0.890 77 L HN 0.235 nan 8.230 nan 0.000 0.434 78 A N -0.766 122.038 122.820 -0.027 0.000 1.933 78 A HA -0.198 4.122 4.320 0.001 0.000 0.218 78 A C 2.191 179.748 177.584 -0.046 0.000 1.175 78 A CA 2.255 54.274 52.037 -0.030 0.000 0.628 78 A CB -1.118 17.871 19.000 -0.018 0.000 0.814 78 A HN 0.599 nan 8.150 nan 0.000 0.444 79 T N 0.165 114.687 114.554 -0.053 0.000 2.746 79 T HA -0.159 4.191 4.350 0.001 0.000 0.267 79 T C 1.943 176.603 174.700 -0.067 0.000 1.039 79 T CA 1.780 63.849 62.100 -0.052 0.000 1.142 79 T CB -0.318 68.526 68.868 -0.040 0.000 0.866 79 T HN 0.469 nan 8.240 nan 0.000 0.444 80 M N 0.987 120.525 119.600 -0.103 0.000 2.077 80 M HA -0.023 4.457 4.480 0.001 0.000 0.261 80 M C 2.949 179.197 176.300 -0.087 0.000 1.070 80 M CA 1.637 56.863 55.300 -0.123 0.000 1.125 80 M CB -0.615 31.857 32.600 -0.213 0.000 1.339 80 M HN 0.303 nan 8.290 nan 0.000 0.409 81 A N 0.440 123.213 122.820 -0.077 0.000 1.927 81 A HA -0.235 4.086 4.320 0.001 0.000 0.220 81 A C 1.923 179.482 177.584 -0.042 0.000 1.185 81 A CA 2.143 54.150 52.037 -0.051 0.000 0.639 81 A CB -0.864 18.113 19.000 -0.037 0.000 0.820 81 A HN 0.580 nan 8.150 nan 0.000 0.451 82 E N -1.371 118.804 120.200 -0.042 0.000 2.106 82 E HA -0.192 4.158 4.350 0.001 0.000 0.192 82 E C 2.301 178.878 176.600 -0.039 0.000 0.984 82 E CA 1.052 57.431 56.400 -0.036 0.000 0.806 82 E CB -0.092 29.588 29.700 -0.034 0.000 0.750 82 E HN 0.452 nan 8.360 nan 0.000 0.458 83 R N 1.234 121.707 120.500 -0.045 0.000 2.081 83 R HA -0.071 4.269 4.340 0.001 0.000 0.235 83 R C 1.915 178.189 176.300 -0.042 0.000 1.131 83 R CA 1.643 57.717 56.100 -0.044 0.000 0.960 83 R CB -0.752 29.518 30.300 -0.050 0.000 0.856 83 R HN 0.143 nan 8.270 nan 0.000 0.436 84 A N -0.255 122.539 122.820 -0.043 0.000 1.865 84 A HA -0.113 4.207 4.320 0.001 0.000 0.217 84 A C 2.335 179.900 177.584 -0.032 0.000 1.191 84 A CA 1.914 53.929 52.037 -0.037 0.000 0.623 84 A CB -0.878 18.100 19.000 -0.036 0.000 0.826 84 A HN 0.169 nan 8.150 nan 0.000 0.444 85 V N 0.060 119.956 119.914 -0.031 0.000 2.490 85 V HA -0.311 3.810 4.120 0.001 0.000 0.250 85 V C 2.552 178.625 176.094 -0.036 0.000 1.061 85 V CA 2.216 64.499 62.300 -0.028 0.000 1.064 85 V CB -0.973 30.836 31.823 -0.024 0.000 0.670 85 V HN 0.651 nan 8.190 nan 0.000 0.461 86 Q N -0.501 119.276 119.800 -0.039 0.000 2.224 86 Q HA -0.031 4.309 4.340 0.001 0.000 0.203 86 Q C 1.953 177.920 176.000 -0.055 0.000 0.970 86 Q CA 1.062 56.837 55.803 -0.047 0.000 0.865 86 Q CB -0.098 28.614 28.738 -0.044 0.000 0.922 86 Q HN 0.543 nan 8.270 nan 0.000 0.445 87 L N -0.992 120.203 121.223 -0.047 0.000 2.591 87 L HA 0.155 4.496 4.340 0.001 0.000 0.228 87 L C 1.027 177.871 176.870 -0.044 0.000 1.133 87 L CA 0.438 55.250 54.840 -0.046 0.000 0.880 87 L CB 0.125 42.162 42.059 -0.037 0.000 1.033 87 L HN 0.442 nan 8.230 nan 0.000 0.450 88 G N -0.594 108.180 108.800 -0.043 0.000 2.179 88 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 88 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 88 G C 0.561 175.451 174.900 -0.016 0.000 0.990 88 G CA -0.208 44.873 45.100 -0.032 0.000 0.646 88 G HN 0.484 nan 8.290 nan 0.000 0.517 89 G N -1.121 107.668 108.800 -0.018 0.000 2.508 89 G HA2 0.615 4.575 3.960 0.001 0.000 0.278 89 G HA3 0.615 4.575 3.960 0.001 0.000 0.278 89 G C -0.434 174.460 174.900 -0.010 0.000 1.389 89 G CA 0.145 45.237 45.100 -0.012 0.000 1.050 89 G HN 1.015 nan 8.290 nan 0.000 0.522 90 V N 0.359 120.269 119.914 -0.008 0.000 2.483 90 V HA 0.589 4.710 4.120 0.001 0.000 0.297 90 V C 0.442 176.531 176.094 -0.007 0.000 1.027 90 V CA -0.794 61.503 62.300 -0.005 0.000 0.855 90 V CB 1.087 32.910 31.823 -0.000 0.000 0.995 90 V HN 1.049 nan 8.190 nan 0.000 0.424 91 A N 6.504 129.318 122.820 -0.009 0.000 2.450 91 A HA 0.691 5.012 4.320 0.001 0.000 0.255 91 A C -0.424 177.158 177.584 -0.003 0.000 1.096 91 A CA -0.020 52.010 52.037 -0.011 0.000 0.778 91 A CB 0.039 19.031 19.000 -0.014 0.000 1.031 91 A HN 0.811 nan 8.150 nan 0.000 0.494 92 L N 3.021 124.243 121.223 -0.002 0.000 2.294 92 L HA 0.605 4.945 4.340 0.001 0.000 0.283 92 L C 0.889 177.765 176.870 0.010 0.000 1.015 92 L CA -0.133 54.710 54.840 0.005 0.000 0.831 92 L CB 1.815 43.877 42.059 0.006 0.000 1.217 92 L HN 0.876 nan 8.230 nan 0.000 0.420 93 G N 0.734 109.542 108.800 0.014 0.000 4.908 93 G HA2 0.116 4.076 3.960 0.001 0.000 0.267 93 G HA3 0.116 4.076 3.960 0.001 0.000 0.267 93 G C 0.215 175.129 174.900 0.024 0.000 0.958 93 G CA -0.071 45.041 45.100 0.020 0.000 0.743 93 G HN 0.507 nan 8.290 nan 0.000 0.410 94 T N -2.503 112.064 114.554 0.022 0.000 2.882 94 T HA 0.361 4.712 4.350 0.001 0.000 0.287 94 T C 1.659 176.375 174.700 0.028 0.000 1.014 94 T CA 0.460 62.575 62.100 0.024 0.000 1.049 94 T CB 1.594 70.474 68.868 0.021 0.000 1.001 94 T HN -0.109 nan 8.240 nan 0.000 0.525 95 T N 1.775 116.347 114.554 0.031 0.000 2.665 95 T HA -0.203 4.147 4.350 0.001 0.000 0.268 95 T C 2.292 177.011 174.700 0.032 0.000 1.035 95 T CA 1.830 63.951 62.100 0.035 0.000 1.151 95 T CB -0.366 68.524 68.868 0.037 0.000 0.862 95 T HN 0.784 nan 8.240 nan 0.000 0.438 96 Q N 1.172 120.989 119.800 0.028 0.000 2.030 96 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 96 Q C 2.520 178.534 176.000 0.024 0.000 0.986 96 Q CA 1.311 57.129 55.803 0.025 0.000 0.843 96 Q CB -1.491 27.260 28.738 0.021 0.000 0.904 96 Q HN 0.457 nan 8.270 nan 0.000 0.420 97 V N 1.785 121.713 119.914 0.023 0.000 2.332 97 V HA -0.236 3.884 4.120 0.001 0.000 0.248 97 V C 2.561 178.670 176.094 0.025 0.000 1.055 97 V CA 1.435 63.747 62.300 0.022 0.000 1.038 97 V CB -0.561 31.274 31.823 0.019 0.000 0.651 97 V HN 0.237 nan 8.190 nan 0.000 0.450 98 I N 0.539 121.126 120.570 0.029 0.000 2.163 98 I HA -0.248 3.923 4.170 0.001 0.000 0.240 98 I C 2.379 178.516 176.117 0.033 0.000 1.081 98 I CA 1.892 63.212 61.300 0.033 0.000 1.353 98 I CB -1.769 36.253 38.000 0.037 0.000 1.054 98 I HN 0.486 nan 8.210 nan 0.000 0.407 99 N N 0.531 119.251 118.700 0.034 0.000 2.192 99 N HA -0.204 4.536 4.740 0.001 0.000 0.188 99 N C 2.024 177.553 175.510 0.031 0.000 1.013 99 N CA 1.717 54.788 53.050 0.035 0.000 0.863 99 N CB 0.259 38.767 38.487 0.035 0.000 0.990 99 N HN 0.475 nan 8.380 nan 0.000 0.430 100 S N 0.582 116.298 115.700 0.027 0.000 2.315 100 S HA -0.003 4.467 4.470 0.001 0.000 0.211 100 S C 1.497 176.111 174.600 0.023 0.000 1.029 100 S CA 0.478 58.692 58.200 0.023 0.000 0.956 100 S CB -0.356 62.856 63.200 0.020 0.000 0.918 100 S HN 0.192 nan 8.310 nan 0.000 0.470 101 K N 1.971 122.384 120.400 0.022 0.000 2.551 101 K HA 0.110 4.431 4.320 0.001 0.000 0.192 101 K C 0.450 177.065 176.600 0.024 0.000 1.027 101 K CA 0.309 56.609 56.287 0.022 0.000 1.059 101 K CB -0.316 32.196 32.500 0.020 0.000 0.831 101 K HN 0.472 nan 8.250 nan 0.000 0.508 102 T N 2.555 117.125 114.554 0.027 0.000 2.799 102 T HA 0.100 4.450 4.350 0.001 0.000 0.296 102 T C -1.572 173.144 174.700 0.026 0.000 0.947 102 T CA -1.713 60.404 62.100 0.029 0.000 1.141 102 T CB 0.743 69.631 68.868 0.032 0.000 0.891 102 T HN 0.058 nan 8.240 nan 0.000 0.533 103 P HA 0.197 nan 4.420 nan 0.000 0.253 103 P C -0.345 176.966 177.300 0.018 0.000 1.281 103 P CA 0.043 63.154 63.100 0.018 0.000 0.792 103 P CB 0.044 31.753 31.700 0.015 0.000 1.193 104 L N -0.017 121.220 121.223 0.023 0.000 2.307 104 L HA 0.398 4.739 4.340 0.001 0.000 0.284 104 L C 0.836 177.737 176.870 0.051 0.000 1.023 104 L CA -1.154 53.706 54.840 0.033 0.000 0.810 104 L CB 1.885 43.961 42.059 0.028 0.000 1.231 104 L HN -0.174 nan 8.230 nan 0.000 0.423 105 K N 1.629 122.061 120.400 0.054 0.000 2.518 105 K HA 0.014 4.335 4.320 0.001 0.000 0.276 105 K C 0.295 176.945 176.600 0.082 0.000 0.974 105 K CA 0.001 56.320 56.287 0.053 0.000 0.986 105 K CB 0.762 33.286 32.500 0.039 0.000 0.901 105 K HN 0.593 nan 8.250 nan 0.000 0.497 106 S N 2.693 118.436 115.700 0.071 0.000 2.560 106 S HA -0.040 4.430 4.470 0.001 0.000 0.284 106 S C -0.783 173.894 174.600 0.129 0.000 1.327 106 S CA -0.378 57.883 58.200 0.101 0.000 1.055 106 S CB 0.135 63.379 63.200 0.074 0.000 0.868 106 S HN 0.449 nan 8.310 nan 0.000 0.506 107 Y N 5.223 125.558 120.300 0.059 0.000 2.319 107 Y HA 0.360 4.910 4.550 0.001 0.000 0.328 107 Y C -1.980 173.962 175.900 0.070 0.000 1.133 107 Y CA -1.890 56.254 58.100 0.074 0.000 1.265 107 Y CB 0.605 39.128 38.460 0.105 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.014 nan 4.420 nan 0.000 0.261 108 P C -0.543 176.752 177.300 -0.008 0.000 1.203 108 P CA 0.451 63.423 63.100 -0.213 0.000 0.767 108 P CB 0.432 31.891 31.700 -0.402 0.000 0.785 109 L N 2.783 124.040 121.223 0.057 0.000 2.653 109 L HA 0.099 4.440 4.340 0.001 0.000 0.231 109 L C 1.428 178.318 176.870 0.033 0.000 1.153 109 L CA 0.778 55.693 54.840 0.125 0.000 0.933 109 L CB -0.537 41.599 42.059 0.129 0.000 1.175 109 L HN 0.369 nan 8.230 nan 0.000 0.473 110 D N -0.128 120.235 120.400 -0.061 0.000 2.423 110 D HA 0.046 4.686 4.640 0.001 0.000 0.208 110 D C 0.866 176.992 176.300 -0.289 0.000 1.068 110 D CA 0.026 53.933 54.000 -0.155 0.000 0.860 110 D CB 0.445 41.176 40.800 -0.115 0.000 0.992 110 D HN 0.378 nan 8.370 nan 0.000 0.504 111 I N -1.177 119.250 120.570 -0.238 0.000 2.662 111 I HA 0.285 4.455 4.170 0.001 0.000 0.291 111 I C 0.591 176.673 176.117 -0.059 0.000 1.046 111 I CA -0.437 60.705 61.300 -0.263 0.000 1.361 111 I CB 0.946 38.710 38.000 -0.394 0.000 1.429 111 I HN -0.239 nan 8.210 nan 0.000 0.558 112 H N 1.574 120.693 119.070 0.083 0.000 2.602 112 H HA 0.193 4.749 4.556 0.001 0.000 0.222 112 H C 0.402 175.897 175.328 0.277 0.000 0.886 112 H CA -0.166 56.037 56.048 0.258 0.000 1.008 112 H CB -0.139 29.703 29.762 0.133 0.000 1.380 112 H HN 0.637 nan 8.280 nan 0.000 0.417 113 N N 1.925 120.787 118.700 0.270 0.000 2.294 113 N HA -0.090 4.651 4.740 0.001 0.000 0.248 113 N C 1.474 177.165 175.510 0.301 0.000 1.242 113 N CA 0.305 53.480 53.050 0.209 0.000 0.848 113 N CB 1.239 39.792 38.487 0.110 0.000 1.084 113 N HN -0.105 nan 8.380 nan 0.000 0.457 114 V N 3.404 123.463 119.914 0.240 0.000 2.261 114 V HA -0.236 3.884 4.120 0.001 0.000 0.246 114 V C 2.404 178.616 176.094 0.196 0.000 1.047 114 V CA 1.528 63.969 62.300 0.235 0.000 1.015 114 V CB -0.501 31.421 31.823 0.166 0.000 0.642 114 V HN 0.655 nan 8.190 nan 0.000 0.446 115 Q N -0.280 119.599 119.800 0.130 0.000 2.096 115 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 115 Q C 2.060 178.117 176.000 0.095 0.000 0.982 115 Q CA 1.784 57.643 55.803 0.094 0.000 0.850 115 Q CB -0.652 28.123 28.738 0.063 0.000 0.901 115 Q HN 0.644 nan 8.270 nan 0.000 0.422 116 D N -0.159 120.290 120.400 0.083 0.000 2.087 116 D HA -0.161 4.480 4.640 0.001 0.000 0.192 116 D C 1.899 178.220 176.300 0.036 0.000 0.993 116 D CA 1.113 55.119 54.000 0.010 0.000 0.828 116 D CB -0.393 40.363 40.800 -0.073 0.000 0.968 116 D HN 0.401 nan 8.370 nan 0.000 0.448 117 H N -0.159 118.995 119.070 0.140 0.000 2.387 117 H HA -0.097 4.460 4.556 0.001 0.000 0.299 117 H C 2.270 177.717 175.328 0.199 0.000 1.099 117 H CA 0.615 56.803 56.048 0.234 0.000 1.315 117 H CB -0.200 29.728 29.762 0.278 0.000 1.380 117 H HN 0.088 nan 8.280 nan 0.000 0.513 118 L N 1.327 122.701 121.223 0.253 0.000 1.990 118 L HA -0.200 4.140 4.340 0.001 0.000 0.213 118 L C 2.471 179.424 176.870 0.139 0.000 1.072 118 L CA 1.677 56.611 54.840 0.157 0.000 0.755 118 L CB -0.550 41.569 42.059 0.100 0.000 0.889 118 L HN 0.120 nan 8.230 nan 0.000 0.432 119 K N -0.933 119.535 120.400 0.113 0.000 2.032 119 K HA -0.188 4.132 4.320 0.001 0.000 0.209 119 K C 2.022 178.685 176.600 0.104 0.000 1.048 119 K CA 1.355 57.693 56.287 0.085 0.000 0.927 119 K CB -0.170 32.359 32.500 0.048 0.000 0.712 119 K HN 0.264 nan 8.250 nan 0.000 0.441 120 E N 0.946 121.217 120.200 0.118 0.000 2.051 120 E HA -0.163 4.188 4.350 0.001 0.000 0.192 120 E C 2.170 178.956 176.600 0.310 0.000 0.991 120 E CA 1.078 57.563 56.400 0.142 0.000 0.799 120 E CB -0.237 29.464 29.700 0.002 0.000 0.748 120 E HN 0.299 nan 8.360 nan 0.000 0.449 121 L N 0.546 121.993 121.223 0.374 0.000 2.017 121 L HA -0.152 4.189 4.340 0.001 0.000 0.208 121 L C 2.616 179.665 176.870 0.298 0.000 1.073 121 L CA 1.113 56.173 54.840 0.367 0.000 0.745 121 L CB -0.631 41.575 42.059 0.245 0.000 0.894 121 L HN 0.058 nan 8.230 nan 0.000 0.432 122 A N 0.157 123.082 122.820 0.175 0.000 1.927 122 A HA -0.301 4.020 4.320 0.001 0.000 0.220 122 A C 1.919 179.602 177.584 0.164 0.000 1.185 122 A CA 2.395 54.514 52.037 0.136 0.000 0.639 122 A CB -0.671 18.388 19.000 0.098 0.000 0.820 122 A HN 0.400 nan 8.150 nan 0.000 0.451 123 D N -0.594 119.895 120.400 0.150 0.000 2.084 123 D HA -0.133 4.507 4.640 0.001 0.000 0.194 123 D C 2.292 178.667 176.300 0.125 0.000 0.990 123 D CA 1.391 55.462 54.000 0.117 0.000 0.826 123 D CB -0.384 40.470 40.800 0.091 0.000 0.971 123 D HN 0.454 nan 8.370 nan 0.000 0.453 124 R N -0.084 120.514 120.500 0.164 0.000 2.096 124 R HA -0.139 4.201 4.340 0.001 0.000 0.235 124 R C 2.343 178.670 176.300 0.044 0.000 1.127 124 R CA 0.753 56.917 56.100 0.107 0.000 0.968 124 R CB -0.958 29.423 30.300 0.135 0.000 0.861 124 R HN 0.346 nan 8.270 nan 0.000 0.440 125 Y N 1.555 121.856 120.300 0.002 0.000 2.200 125 Y HA -0.116 4.434 4.550 0.001 0.000 0.290 125 Y C 2.755 178.624 175.900 -0.052 0.000 1.137 125 Y CA 1.305 59.377 58.100 -0.047 0.000 1.163 125 Y CB -0.574 37.871 38.460 -0.025 0.000 0.988 125 Y HN 0.125 nan 8.280 nan 0.000 0.518 126 A N -0.141 122.762 122.820 0.139 0.000 1.908 126 A HA -0.212 4.108 4.320 0.001 0.000 0.218 126 A C 2.132 179.727 177.584 0.019 0.000 1.181 126 A CA 1.977 54.056 52.037 0.069 0.000 0.627 126 A CB -1.022 18.021 19.000 0.072 0.000 0.818 126 A HN 0.380 nan 8.150 nan 0.000 0.445 127 I N -0.407 120.170 120.570 0.011 0.000 2.142 127 I HA -0.206 3.965 4.170 0.001 0.000 0.240 127 I C 2.461 178.552 176.117 -0.043 0.000 1.078 127 I CA 1.339 62.633 61.300 -0.010 0.000 1.343 127 I CB -0.441 37.555 38.000 -0.006 0.000 1.046 127 I HN 0.152 nan 8.210 nan 0.000 0.405 128 V N 0.516 120.369 119.914 -0.102 0.000 2.358 128 V HA -0.254 3.867 4.120 0.001 0.000 0.246 128 V C 2.628 178.639 176.094 -0.138 0.000 1.047 128 V CA 1.698 63.899 62.300 -0.166 0.000 1.035 128 V CB -1.422 30.172 31.823 -0.382 0.000 0.658 128 V HN 0.488 nan 8.190 nan 0.000 0.452 129 A N 0.832 123.577 122.820 -0.125 0.000 1.865 129 A HA -0.245 4.075 4.320 0.001 0.000 0.217 129 A C 2.091 179.644 177.584 -0.052 0.000 1.191 129 A CA 2.204 54.186 52.037 -0.091 0.000 0.623 129 A CB -0.722 18.249 19.000 -0.047 0.000 0.826 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N 0.088 118.770 118.700 -0.031 0.000 2.188 130 N HA -0.139 4.602 4.740 0.001 0.000 0.184 130 N C 1.476 176.977 175.510 -0.015 0.000 1.018 130 N CA 1.488 54.526 53.050 -0.020 0.000 0.858 130 N CB -0.447 38.035 38.487 -0.009 0.000 0.989 130 N HN 0.600 nan 8.380 nan 0.000 0.426 131 D N 0.893 121.286 120.400 -0.012 0.000 2.077 131 D HA -0.089 4.551 4.640 0.001 0.000 0.196 131 D C 1.932 178.238 176.300 0.010 0.000 0.986 131 D CA 0.552 54.552 54.000 0.001 0.000 0.829 131 D CB -0.356 40.448 40.800 0.007 0.000 0.983 131 D HN -0.024 nan 8.370 nan 0.000 0.453 132 V N 0.708 120.638 119.914 0.026 0.000 2.490 132 V HA -0.197 3.923 4.120 0.001 0.000 0.250 132 V C 2.643 178.738 176.094 0.002 0.000 1.061 132 V CA 2.303 64.630 62.300 0.045 0.000 1.064 132 V CB -0.473 31.428 31.823 0.130 0.000 0.670 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.270 120.221 120.500 -0.016 0.000 2.096 133 R HA -0.174 4.167 4.340 0.001 0.000 0.235 133 R C 2.366 178.652 176.300 -0.024 0.000 1.127 133 R CA 1.962 58.044 56.100 -0.030 0.000 0.968 133 R CB -0.201 30.077 30.300 -0.038 0.000 0.861 133 R HN 0.511 nan 8.270 nan 0.000 0.440 134 K N -0.314 120.076 120.400 -0.016 0.000 2.031 134 K HA -0.002 4.319 4.320 0.001 0.000 0.205 134 K C 2.083 178.675 176.600 -0.013 0.000 1.049 134 K CA 1.098 57.376 56.287 -0.014 0.000 0.939 134 K CB -0.136 32.359 32.500 -0.009 0.000 0.717 134 K HN 0.198 nan 8.250 nan 0.000 0.438 135 A N 1.693 124.507 122.820 -0.009 0.000 2.042 135 A HA -0.206 4.115 4.320 0.001 0.000 0.222 135 A C 2.047 179.619 177.584 -0.020 0.000 1.167 135 A CA 1.421 53.451 52.037 -0.012 0.000 0.649 135 A CB -0.850 18.146 19.000 -0.007 0.000 0.809 135 A HN 0.231 nan 8.150 nan 0.000 0.457 136 I N -0.576 119.980 120.570 -0.023 0.000 2.208 136 I HA -0.247 3.924 4.170 0.001 0.000 0.245 136 I C 2.690 178.792 176.117 -0.024 0.000 1.097 136 I CA 1.263 62.546 61.300 -0.028 0.000 1.363 136 I CB -0.719 37.261 38.000 -0.032 0.000 1.051 136 I HN 0.405 nan 8.210 nan 0.000 0.413 137 G N 1.197 109.984 108.800 -0.021 0.000 2.404 137 G HA2 -0.240 3.721 3.960 0.001 0.000 0.215 137 G HA3 -0.240 3.721 3.960 0.001 0.000 0.215 137 G C 1.386 176.276 174.900 -0.017 0.000 1.174 137 G CA 0.747 45.836 45.100 -0.019 0.000 0.780 137 G HN 0.635 nan 8.290 nan 0.000 0.537 138 E N 0.590 120.781 120.200 -0.015 0.000 2.516 138 E HA 0.352 4.702 4.350 0.001 0.000 0.199 138 E C 0.920 177.510 176.600 -0.016 0.000 1.069 138 E CA 0.167 56.559 56.400 -0.014 0.000 0.876 138 E CB 0.003 29.696 29.700 -0.011 0.000 0.843 138 E HN 0.274 nan 8.360 nan 0.000 0.530 139 A N 1.419 124.228 122.820 -0.019 0.000 2.269 139 A HA 0.258 4.579 4.320 0.001 0.000 0.302 139 A C 0.356 177.928 177.584 -0.020 0.000 1.266 139 A CA -0.690 51.334 52.037 -0.022 0.000 0.894 139 A CB 0.816 19.800 19.000 -0.027 0.000 1.147 139 A HN -0.007 nan 8.150 nan 0.000 0.537 140 K N 1.060 121.449 120.400 -0.018 0.000 2.186 140 K HA 0.008 4.328 4.320 0.001 0.000 0.202 140 K C 0.314 176.903 176.600 -0.018 0.000 1.052 140 K CA 0.748 57.025 56.287 -0.017 0.000 0.965 140 K CB 0.043 32.535 32.500 -0.014 0.000 0.746 140 K HN 0.783 nan 8.250 nan 0.000 0.457 141 D N 1.149 121.537 120.400 -0.020 0.000 2.358 141 D HA -0.030 4.610 4.640 0.001 0.000 0.258 141 D C 0.313 176.599 176.300 -0.023 0.000 1.223 141 D CA 0.161 54.148 54.000 -0.022 0.000 0.886 141 D CB 0.573 41.358 40.800 -0.025 0.000 1.120 141 D HN 0.006 nan 8.370 nan 0.000 0.482 142 D N 3.359 123.747 120.400 -0.021 0.000 2.126 142 D HA -0.206 4.434 4.640 0.001 0.000 0.190 142 D C 1.043 177.330 176.300 -0.023 0.000 1.001 142 D CA 1.235 55.223 54.000 -0.020 0.000 0.841 142 D CB 0.096 40.886 40.800 -0.018 0.000 0.949 142 D HN 0.566 nan 8.370 nan 0.000 0.446 143 D N 0.076 120.462 120.400 -0.023 0.000 2.116 143 D HA -0.115 4.525 4.640 0.001 0.000 0.193 143 D C 2.094 178.376 176.300 -0.029 0.000 0.998 143 D CA 1.327 55.312 54.000 -0.025 0.000 0.836 143 D CB -0.674 40.110 40.800 -0.026 0.000 0.951 143 D HN 0.182 nan 8.370 nan 0.000 0.449 144 T N 0.553 115.088 114.554 -0.032 0.000 2.788 144 T HA -0.101 4.249 4.350 0.001 0.000 0.268 144 T C 1.978 176.654 174.700 -0.039 0.000 1.044 144 T CA 1.399 63.475 62.100 -0.039 0.000 1.139 144 T CB -0.267 68.578 68.868 -0.038 0.000 0.867 144 T HN 0.216 nan 8.240 nan 0.000 0.454 145 A N 1.581 124.381 122.820 -0.033 0.000 1.902 145 A HA -0.146 4.174 4.320 0.001 0.000 0.217 145 A C 2.081 179.645 177.584 -0.033 0.000 1.181 145 A CA 2.074 54.092 52.037 -0.032 0.000 0.623 145 A CB -0.882 18.102 19.000 -0.027 0.000 0.818 145 A HN 0.535 nan 8.150 nan 0.000 0.443 146 D N -0.182 120.201 120.400 -0.028 0.000 2.104 146 D HA -0.151 4.490 4.640 0.001 0.000 0.194 146 D C 1.760 178.046 176.300 -0.023 0.000 0.994 146 D CA 1.573 55.559 54.000 -0.024 0.000 0.830 146 D CB -0.216 40.572 40.800 -0.019 0.000 0.959 146 D HN 0.470 nan 8.370 nan 0.000 0.452 147 I N 0.116 120.670 120.570 -0.027 0.000 2.151 147 I HA -0.288 3.883 4.170 0.001 0.000 0.243 147 I C 2.308 178.399 176.117 -0.043 0.000 1.080 147 I CA 0.906 62.191 61.300 -0.025 0.000 1.339 147 I CB -0.326 37.650 38.000 -0.042 0.000 1.039 147 I HN 0.192 nan 8.210 nan 0.000 0.409 148 L N -0.160 121.027 121.223 -0.061 0.000 2.141 148 L HA -0.168 4.173 4.340 0.001 0.000 0.209 148 L C 2.589 179.416 176.870 -0.072 0.000 1.094 148 L CA 1.312 56.106 54.840 -0.076 0.000 0.763 148 L CB -0.936 41.086 42.059 -0.062 0.000 0.908 148 L HN 0.255 nan 8.230 nan 0.000 0.437 149 T N 0.051 114.572 114.554 -0.056 0.000 2.746 149 T HA -0.164 4.186 4.350 0.001 0.000 0.267 149 T C 2.085 176.742 174.700 -0.071 0.000 1.039 149 T CA 1.333 63.398 62.100 -0.058 0.000 1.142 149 T CB -0.247 68.595 68.868 -0.042 0.000 0.866 149 T HN 0.441 nan 8.240 nan 0.000 0.444 150 A N 1.543 124.337 122.820 -0.044 0.000 1.877 150 A HA 0.125 4.445 4.320 0.001 0.000 0.216 150 A C 2.653 180.160 177.584 -0.129 0.000 1.186 150 A CA 1.918 53.949 52.037 -0.009 0.000 0.620 150 A CB -1.156 17.895 19.000 0.085 0.000 0.822 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 A N -0.928 121.729 122.820 -0.272 0.000 1.873 151 A HA -0.088 4.232 4.320 0.001 0.000 0.215 151 A C 2.501 179.858 177.584 -0.379 0.000 1.186 151 A CA 2.170 53.799 52.037 -0.680 0.000 0.616 151 A CB -1.027 17.749 19.000 -0.375 0.000 0.823 151 A HN 0.590 nan 8.150 nan 0.000 0.442 152 S N -0.747 114.837 115.700 -0.194 0.000 2.368 152 S HA -0.233 4.238 4.470 0.001 0.000 0.225 152 S C 2.188 176.660 174.600 -0.213 0.000 1.030 152 S CA 1.760 59.866 58.200 -0.156 0.000 0.999 152 S CB -0.368 62.774 63.200 -0.097 0.000 0.844 152 S HN 0.558 nan 8.310 nan 0.000 0.459 153 R N 0.712 121.095 120.500 -0.195 0.000 2.119 153 R HA -0.119 4.221 4.340 0.001 0.000 0.246 153 R C 1.817 177.943 176.300 -0.291 0.000 1.146 153 R CA 2.205 58.193 56.100 -0.187 0.000 0.962 153 R CB -0.386 29.840 30.300 -0.122 0.000 0.863 153 R HN 0.403 nan 8.270 nan 0.000 0.442 154 D N -0.502 119.650 120.400 -0.414 0.000 2.123 154 D HA -0.105 4.535 4.640 0.001 0.000 0.200 154 D C 1.790 177.377 176.300 -1.188 0.000 0.976 154 D CA 0.660 54.188 54.000 -0.787 0.000 0.831 154 D CB -0.077 40.316 40.800 -0.678 0.000 0.974 154 D HN 0.107 nan 8.370 nan 0.000 0.469 155 L N 1.244 122.027 121.223 -0.735 0.000 2.042 155 L HA -0.190 4.150 4.340 0.001 0.000 0.210 155 L C 1.725 178.418 176.870 -0.296 0.000 1.076 155 L CA 1.721 56.276 54.840 -0.474 0.000 0.749 155 L CB -0.976 40.907 42.059 -0.294 0.000 0.893 155 L HN 0.022 nan 8.230 nan 0.000 0.432 156 D N -0.518 119.731 120.400 -0.253 0.000 2.144 156 D HA -0.203 4.437 4.640 0.001 0.000 0.199 156 D C 2.197 178.447 176.300 -0.084 0.000 0.984 156 D CA 1.057 54.978 54.000 -0.133 0.000 0.834 156 D CB 0.035 40.758 40.800 -0.128 0.000 0.955 156 D HN 0.267 nan 8.370 nan 0.000 0.465 157 K N -0.061 120.222 120.400 -0.195 0.000 2.025 157 K HA -0.101 4.219 4.320 0.001 0.000 0.207 157 K C 2.212 178.761 176.600 -0.086 0.000 1.049 157 K CA 0.883 57.118 56.287 -0.088 0.000 0.933 157 K CB -0.271 32.103 32.500 -0.210 0.000 0.714 157 K HN 0.171 nan 8.250 nan 0.000 0.438 158 F N 0.803 120.500 119.950 -0.423 0.000 2.095 158 F HA -0.249 4.278 4.527 0.001 0.000 0.298 158 F C 2.379 177.915 175.800 -0.440 0.000 1.104 158 F CA 0.039 57.556 58.000 -0.805 0.000 1.232 158 F CB -0.310 38.017 39.000 -1.121 0.000 0.987 158 F HN 0.127 nan 8.300 nan 0.000 0.475 159 L N 0.514 121.737 121.223 -0.001 0.000 2.012 159 L HA -0.249 4.092 4.340 0.001 0.000 0.210 159 L C 2.190 179.149 176.870 0.149 0.000 1.073 159 L CA 1.860 56.733 54.840 0.054 0.000 0.748 159 L CB -1.248 40.871 42.059 0.100 0.000 0.891 159 L HN 0.355 nan 8.230 nan 0.000 0.431 160 W N -0.198 121.105 121.300 0.005 0.000 2.318 160 W HA -0.286 4.374 4.660 0.001 0.000 0.313 160 W C 2.249 178.918 176.519 0.251 0.000 1.221 160 W CA 1.789 59.184 57.345 0.084 0.000 1.266 160 W CB -0.892 28.591 29.460 0.038 0.000 1.150 160 W HN 0.194 nan 8.180 nan 0.000 0.496 161 F N 0.621 120.451 119.950 -0.200 0.000 2.102 161 F HA -0.193 4.334 4.527 0.001 0.000 0.298 161 F C 2.424 178.132 175.800 -0.153 0.000 1.105 161 F CA 1.481 59.279 58.000 -0.336 0.000 1.239 161 F CB -1.431 37.557 39.000 -0.020 0.000 0.991 161 F HN -0.098 nan 8.300 nan 0.000 0.474 162 I N -0.205 120.453 120.570 0.146 0.000 2.127 162 I HA -0.309 3.861 4.170 0.001 0.000 0.241 162 I C 2.318 178.457 176.117 0.035 0.000 1.075 162 I CA 1.559 62.892 61.300 0.054 0.000 1.334 162 I CB -0.640 37.331 38.000 -0.048 0.000 1.040 162 I HN 0.142 nan 8.210 nan 0.000 0.405 163 E N 0.674 120.912 120.200 0.064 0.000 2.058 163 E HA -0.204 4.146 4.350 0.001 0.000 0.194 163 E C 2.284 178.916 176.600 0.055 0.000 0.997 163 E CA 1.710 58.157 56.400 0.080 0.000 0.801 163 E CB -0.125 29.657 29.700 0.136 0.000 0.746 163 E HN 0.362 nan 8.360 nan 0.000 0.450 164 S N 0.920 116.630 115.700 0.016 0.000 2.440 164 S HA -0.093 4.377 4.470 0.001 0.000 0.238 164 S C 1.437 176.001 174.600 -0.060 0.000 1.010 164 S CA 0.626 58.807 58.200 -0.032 0.000 0.972 164 S CB -0.129 62.957 63.200 -0.191 0.000 0.774 164 S HN 0.257 nan 8.310 nan 0.000 0.501 165 N N 0.720 119.379 118.700 -0.068 0.000 2.422 165 N HA 0.168 4.908 4.740 0.001 0.000 0.181 165 N C 0.130 175.630 175.510 -0.016 0.000 1.080 165 N CA 0.249 53.260 53.050 -0.064 0.000 0.893 165 N CB 0.136 38.573 38.487 -0.084 0.000 0.973 165 N HN 0.404 nan 8.380 nan 0.000 0.456 166 I N 2.908 123.483 120.570 0.009 0.000 2.452 166 I HA -0.015 4.155 4.170 0.001 0.000 0.287 166 I C 0.986 177.117 176.117 0.024 0.000 1.079 166 I CA -0.245 61.071 61.300 0.026 0.000 1.387 166 I CB 0.485 38.509 38.000 0.041 0.000 1.404 166 I HN 0.094 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.213 120.200 0.021 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.412 56.400 0.019 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440