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 1zyo_1_A DATA FIRST_RESID 138 DATA SEQUENCE SFYSPVKAGD EPASLVAIKS GPTTIGFGCR TKIXXEDCLL TAHHVWCNSM DATA SEQUENCE RPTGLAKAGK QVSVEDWEIS MSSSDKMLDF AIVRVPTHVW SKLGVKSTPL DATA SEQUENCE VCPSSKDVIT cYGGSSSDCL MSGVGSSSTS EFTWKLTHTc PTAAGWSGTP DATA SEQUENCE LYSSRGVVGM HVGFEEIGKL NRGVNMFYVA NYLLRS 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 138 S HA 0.000 nan 4.470 nan 0.000 0.327 138 S C 0.000 174.455 174.600 -0.242 0.000 1.055 138 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 138 S CB 0.000 63.069 63.200 -0.219 0.000 0.593 139 F N 2.073 121.957 119.950 -0.110 0.000 2.802 139 F HA 0.446 4.972 4.527 -0.001 0.000 0.300 139 F C 0.304 175.805 175.800 -0.498 0.000 1.168 139 F CA 0.220 58.011 58.000 -0.348 0.000 1.433 139 F CB 0.014 38.699 39.000 -0.524 0.000 1.115 139 F HN 0.204 nan 8.300 nan 0.000 0.582 140 Y N -1.429 118.954 120.300 0.137 0.000 2.499 140 Y HA 0.543 5.093 4.550 -0.001 0.000 0.347 140 Y C 0.116 176.056 175.900 0.066 0.000 0.987 140 Y CA -1.295 56.874 58.100 0.116 0.000 1.044 140 Y CB 1.719 40.273 38.460 0.157 0.000 1.245 140 Y HN -0.393 nan 8.280 nan 0.000 0.461 141 S N 3.232 119.062 115.700 0.217 0.000 2.500 141 S HA 0.520 4.989 4.470 -0.001 0.000 0.301 141 S C -2.815 171.863 174.600 0.130 0.000 1.092 141 S CA -1.525 56.751 58.200 0.126 0.000 1.030 141 S CB 1.679 64.917 63.200 0.065 0.000 1.031 141 S HN 0.290 nan 8.310 nan 0.000 0.483 142 P HA 0.257 nan 4.420 nan 0.000 0.270 142 P C -1.196 176.153 177.300 0.083 0.000 1.223 142 P CA -0.396 62.757 63.100 0.089 0.000 0.785 142 P CB 0.429 32.170 31.700 0.068 0.000 0.923 143 V N 0.278 120.242 119.914 0.083 0.000 2.482 143 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 143 V C 0.480 176.609 176.094 0.058 0.000 1.026 143 V CA -0.904 61.449 62.300 0.088 0.000 0.856 143 V CB 0.903 32.815 31.823 0.149 0.000 1.001 143 V HN 0.570 nan 8.190 nan 0.000 0.424 144 K N 2.828 123.254 120.400 0.044 0.000 2.350 144 K HA 0.764 5.083 4.320 -0.001 0.000 0.279 144 K C 0.631 177.243 176.600 0.019 0.000 1.027 144 K CA 0.310 56.615 56.287 0.030 0.000 0.969 144 K CB 0.458 32.972 32.500 0.023 0.000 0.954 144 K HN 1.537 nan 8.250 nan 0.000 0.474 145 A N 0.720 123.551 122.820 0.018 0.000 2.565 145 A HA 0.469 4.789 4.320 -0.001 0.000 0.237 145 A C 1.842 179.425 177.584 -0.000 0.000 1.053 145 A CA 1.198 53.241 52.037 0.011 0.000 0.755 145 A CB -0.780 18.230 19.000 0.018 0.000 0.980 145 A HN 2.503 nan 8.150 nan 0.000 0.506 146 G N 1.299 110.091 108.800 -0.014 0.000 2.217 146 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 146 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 146 G C 0.427 175.303 174.900 -0.041 0.000 0.990 146 G CA 0.712 45.798 45.100 -0.023 0.000 0.627 146 G HN 0.710 nan 8.290 nan 0.000 0.522 147 D N 1.087 121.462 120.400 -0.041 0.000 2.379 147 D HA 0.126 4.766 4.640 -0.001 0.000 0.208 147 D C 1.357 177.592 176.300 -0.108 0.000 1.065 147 D CA 0.598 54.570 54.000 -0.048 0.000 0.848 147 D CB 0.247 41.044 40.800 -0.005 0.000 0.949 147 D HN 0.754 nan 8.370 nan 0.000 0.509 148 E N 1.754 121.848 120.200 -0.178 0.000 2.371 148 E HA 0.206 4.556 4.350 -0.001 0.000 0.257 148 E C -2.472 173.859 176.600 -0.448 0.000 1.134 148 E CA -1.597 54.542 56.400 -0.434 0.000 0.919 148 E CB -0.075 29.381 29.700 -0.407 0.000 1.025 148 E HN -0.167 nan 8.360 nan 0.000 0.438 149 P HA 0.025 nan 4.420 nan 0.000 0.268 149 P C 0.098 177.225 177.300 -0.289 0.000 1.208 149 P CA 0.421 63.207 63.100 -0.523 0.000 0.777 149 P CB 0.482 31.636 31.700 -0.910 0.000 0.875 150 A N 1.796 124.504 122.820 -0.187 0.000 2.067 150 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 150 A C 1.949 179.477 177.584 -0.094 0.000 1.158 150 A CA 1.820 53.789 52.037 -0.114 0.000 0.661 150 A CB -1.260 17.685 19.000 -0.093 0.000 0.801 150 A HN 0.598 nan 8.150 nan 0.000 0.452 151 S N -0.898 114.756 115.700 -0.076 0.000 2.446 151 S HA 0.139 4.608 4.470 -0.001 0.000 0.225 151 S C 0.632 175.233 174.600 0.002 0.000 1.016 151 S CA -0.052 58.112 58.200 -0.060 0.000 0.943 151 S CB -0.616 62.591 63.200 0.012 0.000 0.786 151 S HN 0.333 nan 8.310 nan 0.000 0.508 152 L N 2.518 123.772 121.223 0.052 0.000 2.499 152 L HA 0.451 4.791 4.340 -0.001 0.000 0.273 152 L C -0.431 176.518 176.870 0.132 0.000 1.195 152 L CA 0.231 55.136 54.840 0.109 0.000 0.882 152 L CB 0.993 43.057 42.059 0.008 0.000 1.133 152 L HN 0.173 nan 8.230 nan 0.000 0.483 153 V N 5.298 125.346 119.914 0.223 0.000 2.841 153 V HA 0.842 4.961 4.120 -0.001 0.000 0.310 153 V C -0.382 175.862 176.094 0.250 0.000 1.090 153 V CA -0.267 62.177 62.300 0.240 0.000 0.930 153 V CB 2.034 34.039 31.823 0.302 0.000 1.014 153 V HN 1.042 nan 8.190 nan 0.000 0.425 154 A N 6.075 128.963 122.820 0.113 0.000 2.306 154 A HA 0.837 5.156 4.320 -0.001 0.000 0.314 154 A C -0.684 176.822 177.584 -0.131 0.000 1.164 154 A CA -0.442 51.460 52.037 -0.225 0.000 0.822 154 A CB 0.595 19.434 19.000 -0.268 0.000 1.130 154 A HN 0.752 nan 8.150 nan 0.000 0.496 155 I N 2.848 123.284 120.570 -0.223 0.000 2.328 155 I HA 0.250 4.420 4.170 -0.001 0.000 0.287 155 I C 0.029 176.076 176.117 -0.116 0.000 1.012 155 I CA -0.312 60.961 61.300 -0.045 0.000 1.195 155 I CB 1.259 39.313 38.000 0.090 0.000 1.350 155 I HN 0.445 nan 8.210 nan 0.000 0.464 156 K N 3.712 124.063 120.400 -0.081 0.000 2.123 156 K HA 0.484 4.803 4.320 -0.001 0.000 0.259 156 K C -0.457 176.074 176.600 -0.116 0.000 0.960 156 K CA -0.482 55.747 56.287 -0.096 0.000 0.872 156 K CB 2.064 34.522 32.500 -0.070 0.000 1.079 156 K HN 0.423 nan 8.250 nan 0.000 0.440 157 S N 1.428 117.063 115.700 -0.107 0.000 2.653 157 S HA 0.486 4.955 4.470 -0.001 0.000 0.272 157 S C 0.423 174.972 174.600 -0.086 0.000 1.221 157 S CA 0.399 58.527 58.200 -0.119 0.000 1.149 157 S CB -0.132 62.996 63.200 -0.120 0.000 1.029 157 S HN 0.892 nan 8.310 nan 0.000 0.481 158 G N 6.620 115.369 108.800 -0.084 0.000 2.622 158 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.307 158 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.307 158 G C -1.437 173.435 174.900 -0.047 0.000 1.226 158 G CA 0.310 45.373 45.100 -0.061 0.000 0.997 158 G HN 0.575 nan 8.290 nan 0.000 0.551 159 P HA 0.156 nan 4.420 nan 0.000 0.231 159 P C 0.660 177.946 177.300 -0.023 0.000 1.168 159 P CA 1.422 64.508 63.100 -0.023 0.000 0.779 159 P CB -0.053 31.639 31.700 -0.013 0.000 0.844 160 T N 1.039 115.575 114.554 -0.030 0.000 2.780 160 T HA 0.234 4.583 4.350 -0.001 0.000 0.294 160 T C 0.239 174.911 174.700 -0.047 0.000 0.949 160 T CA 0.012 62.099 62.100 -0.023 0.000 1.074 160 T CB 0.375 69.233 68.868 -0.016 0.000 0.910 160 T HN -0.086 nan 8.240 nan 0.000 0.501 161 T N 4.051 118.576 114.554 -0.048 0.000 2.738 161 T HA 0.177 4.526 4.350 -0.001 0.000 0.293 161 T C 1.703 176.357 174.700 -0.077 0.000 0.913 161 T CA -0.337 61.694 62.100 -0.116 0.000 1.103 161 T CB -0.284 68.495 68.868 -0.149 0.000 0.880 161 T HN 0.629 nan 8.240 nan 0.000 0.526 162 I N 0.380 120.893 120.570 -0.095 0.000 3.793 162 I HA 0.535 4.704 4.170 -0.001 0.000 0.315 162 I C 0.988 177.101 176.117 -0.007 0.000 1.275 162 I CA -0.373 60.910 61.300 -0.027 0.000 1.214 162 I CB -0.095 37.882 38.000 -0.038 0.000 1.018 162 I HN 0.695 nan 8.210 nan 0.000 0.439 163 G N 0.673 109.405 108.800 -0.113 0.000 2.345 163 G HA2 0.311 4.270 3.960 -0.001 0.000 0.285 163 G HA3 0.311 4.270 3.960 -0.001 0.000 0.285 163 G C -1.609 173.098 174.900 -0.323 0.000 1.297 163 G CA -0.804 44.282 45.100 -0.023 0.000 0.875 163 G HN 0.051 nan 8.290 nan 0.000 0.506 164 F N -0.517 119.497 119.950 0.107 0.000 2.664 164 F HA 0.905 5.431 4.527 -0.001 0.000 0.329 164 F C 0.844 176.715 175.800 0.119 0.000 1.090 164 F CA 0.265 58.325 58.000 0.101 0.000 0.978 164 F CB 2.322 41.362 39.000 0.066 0.000 1.378 164 F HN 1.065 nan 8.300 nan 0.000 0.495 165 G N -0.992 108.002 108.800 0.323 0.000 2.600 165 G HA2 0.563 4.522 3.960 -0.001 0.000 0.293 165 G HA3 0.563 4.522 3.960 -0.001 0.000 0.293 165 G C -2.000 173.003 174.900 0.171 0.000 1.408 165 G CA -0.604 44.622 45.100 0.211 0.000 0.782 165 G HN 1.121 nan 8.290 nan 0.000 0.482 166 C N -0.983 118.367 119.300 0.084 0.000 2.994 166 C HA 0.901 5.361 4.460 -0.001 0.000 0.304 166 C C -0.105 174.816 174.990 -0.115 0.000 1.273 166 C CA -1.122 57.898 59.018 0.002 0.000 1.537 166 C CB 1.588 29.304 27.740 -0.039 0.000 2.001 166 C HN 0.988 nan 8.230 nan 0.000 0.471 167 R N 1.354 121.652 120.500 -0.336 0.000 2.308 167 R HA 0.638 4.978 4.340 -0.001 0.000 0.305 167 R C -0.115 175.971 176.300 -0.357 0.000 1.053 167 R CA 0.525 56.239 56.100 -0.643 0.000 0.957 167 R CB 1.045 30.616 30.300 -1.216 0.000 1.022 167 R HN 1.043 nan 8.270 nan 0.000 0.461 168 T N 1.028 115.422 114.554 -0.267 0.000 2.648 168 T HA 0.575 4.925 4.350 -0.001 0.000 0.304 168 T C -1.710 172.916 174.700 -0.123 0.000 1.312 168 T CA -0.541 61.462 62.100 -0.161 0.000 1.023 168 T CB 1.137 69.943 68.868 -0.102 0.000 1.612 168 T HN 0.537 nan 8.240 nan 0.000 0.487 169 K N 1.212 121.561 120.400 -0.085 0.000 2.323 169 K HA 0.864 5.183 4.320 -0.001 0.000 0.259 169 K C -0.889 175.673 176.600 -0.065 0.000 0.947 169 K CA -0.601 55.645 56.287 -0.068 0.000 0.819 169 K CB 0.839 33.304 32.500 -0.058 0.000 1.109 169 K HN 0.638 nan 8.250 nan 0.000 0.429 174 D N -0.800 119.590 120.400 -0.017 0.000 2.177 174 D HA 0.633 5.273 4.640 -0.001 0.000 0.247 174 D C -0.056 176.263 176.300 0.032 0.000 1.063 174 D CA 0.593 54.584 54.000 -0.015 0.000 0.867 174 D CB 1.038 41.835 40.800 -0.005 0.000 1.168 174 D HN 1.176 nan 8.370 nan 0.000 0.445 175 C N 2.781 122.095 119.300 0.024 0.000 3.288 175 C HA 0.716 5.175 4.460 -0.001 0.000 0.318 175 C C -1.067 174.009 174.990 0.143 0.000 1.356 175 C CA -1.291 57.778 59.018 0.084 0.000 1.359 175 C CB -0.088 27.655 27.740 0.006 0.000 1.688 175 C HN 0.720 nan 8.230 nan 0.000 0.467 176 L N 2.164 123.547 121.223 0.266 0.000 2.290 176 L HA 0.745 5.084 4.340 -0.001 0.000 0.284 176 L C -0.466 176.417 176.870 0.022 0.000 1.078 176 L CA -0.056 54.916 54.840 0.220 0.000 0.815 176 L CB 0.934 43.121 42.059 0.214 0.000 1.162 176 L HN 0.873 nan 8.230 nan 0.000 0.435 177 L N 5.654 126.890 121.223 0.021 0.000 2.305 177 L HA 0.761 5.101 4.340 -0.001 0.000 0.284 177 L C -0.261 176.644 176.870 0.058 0.000 1.013 177 L CA 0.494 55.346 54.840 0.019 0.000 0.819 177 L CB 1.633 43.694 42.059 0.003 0.000 1.227 177 L HN 0.840 nan 8.230 nan 0.000 0.417 178 T N 3.083 117.683 114.554 0.077 0.000 2.696 178 T HA 0.837 5.186 4.350 -0.001 0.000 0.291 178 T C -0.895 173.900 174.700 0.159 0.000 1.095 178 T CA -0.073 62.102 62.100 0.125 0.000 1.026 178 T CB 1.261 70.216 68.868 0.145 0.000 1.390 178 T HN 0.925 nan 8.240 nan 0.000 0.513 179 A N 0.839 123.738 122.820 0.131 0.000 2.371 179 A HA 0.348 4.668 4.320 -0.001 0.000 0.257 179 A C 1.229 178.895 177.584 0.136 0.000 1.089 179 A CA -0.075 52.035 52.037 0.121 0.000 0.794 179 A CB -0.081 18.904 19.000 -0.024 0.000 1.029 179 A HN 1.028 nan 8.150 nan 0.000 0.488 180 H N 1.622 120.751 119.070 0.098 0.000 2.387 180 H HA -0.197 4.359 4.556 -0.001 0.000 0.299 180 H C 1.695 177.099 175.328 0.127 0.000 1.099 180 H CA 2.508 58.610 56.048 0.090 0.000 1.315 180 H CB -0.064 29.697 29.762 -0.001 0.000 1.380 180 H HN 0.988 nan 8.280 nan 0.000 0.513 181 H N -0.400 118.785 119.070 0.191 0.000 2.502 181 H HA 0.008 4.564 4.556 -0.001 0.000 0.283 181 H C 2.073 177.441 175.328 0.066 0.000 1.015 181 H CA 0.961 57.086 56.048 0.128 0.000 1.298 181 H CB -0.386 29.473 29.762 0.161 0.000 1.411 181 H HN 0.190 nan 8.280 nan 0.000 0.556 182 V N 0.585 120.328 119.914 -0.285 0.000 2.283 182 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 182 V C 2.431 178.524 176.094 -0.001 0.000 1.039 182 V CA 1.752 63.976 62.300 -0.126 0.000 1.016 182 V CB -0.709 31.068 31.823 -0.077 0.000 0.650 182 V HN 0.555 nan 8.190 nan 0.000 0.449 183 W N -0.769 120.449 121.300 -0.137 0.000 2.576 183 W HA -0.068 4.592 4.660 -0.001 0.000 0.270 183 W C 1.796 178.213 176.519 -0.170 0.000 1.255 183 W CA 1.216 58.491 57.345 -0.117 0.000 1.314 183 W CB 0.332 29.753 29.460 -0.064 0.000 1.101 183 W HN 0.343 nan 8.180 nan 0.000 0.595 184 C N -1.300 117.885 119.300 -0.193 0.000 3.449 184 C HA 0.194 4.653 4.460 -0.001 0.000 0.404 184 C C 1.875 176.740 174.990 -0.208 0.000 1.383 184 C CA 0.978 59.815 59.018 -0.302 0.000 1.936 184 C CB -1.023 26.379 27.740 -0.563 0.000 2.738 184 C HN 0.434 nan 8.230 nan 0.000 0.663 185 N N 0.340 118.970 118.700 -0.118 0.000 2.184 185 N HA 0.365 5.104 4.740 -0.001 0.000 0.206 185 N C 0.461 175.994 175.510 0.039 0.000 1.151 185 N CA 0.480 53.546 53.050 0.026 0.000 0.878 185 N CB 0.205 38.791 38.487 0.165 0.000 1.014 185 N HN 0.381 nan 8.380 nan 0.000 0.512 186 S N -0.502 115.195 115.700 -0.005 0.000 2.677 186 S HA 0.586 5.055 4.470 -0.001 0.000 0.290 186 S C 0.334 174.893 174.600 -0.068 0.000 1.124 186 S CA -0.484 57.712 58.200 -0.007 0.000 1.017 186 S CB 0.589 63.790 63.200 0.002 0.000 1.215 186 S HN 0.465 nan 8.310 nan 0.000 0.524 187 M N 1.525 121.083 119.600 -0.070 0.000 2.252 187 M HA 0.140 4.620 4.480 -0.001 0.000 0.333 187 M C 0.270 176.467 176.300 -0.171 0.000 1.111 187 M CA 0.363 55.603 55.300 -0.100 0.000 1.140 187 M CB 0.174 32.727 32.600 -0.077 0.000 1.538 187 M HN 0.456 nan 8.290 nan 0.000 0.448 188 R N 2.428 122.812 120.500 -0.194 0.000 2.583 188 R HA 0.063 4.402 4.340 -0.001 0.000 0.274 188 R C -2.322 173.770 176.300 -0.347 0.000 0.998 188 R CA -1.116 54.811 56.100 -0.289 0.000 1.081 188 R CB -0.611 29.541 30.300 -0.247 0.000 0.940 188 R HN 0.290 nan 8.270 nan 0.000 0.413 189 P HA 0.003 nan 4.420 nan 0.000 0.271 189 P C 0.226 177.259 177.300 -0.445 0.000 1.226 189 P CA 0.207 62.961 63.100 -0.577 0.000 0.765 189 P CB 1.003 31.978 31.700 -1.209 0.000 0.835 190 T N -0.059 114.321 114.554 -0.290 0.000 2.975 190 T HA 0.455 4.804 4.350 -0.001 0.000 0.257 190 T C 0.647 175.239 174.700 -0.179 0.000 1.003 190 T CA -0.082 61.877 62.100 -0.234 0.000 0.932 190 T CB 0.172 68.939 68.868 -0.169 0.000 1.087 190 T HN 0.475 nan 8.240 nan 0.000 0.512 191 G N 0.639 109.363 108.800 -0.126 0.000 2.673 191 G HA2 0.592 4.551 3.960 -0.001 0.000 0.292 191 G HA3 0.592 4.551 3.960 -0.001 0.000 0.292 191 G C -2.053 172.871 174.900 0.040 0.000 1.450 191 G CA -0.949 44.127 45.100 -0.039 0.000 0.837 191 G HN 0.286 nan 8.290 nan 0.000 0.505 192 L N 0.691 121.975 121.223 0.103 0.000 2.329 192 L HA 0.789 5.129 4.340 -0.001 0.000 0.279 192 L C 0.262 177.187 176.870 0.092 0.000 1.014 192 L CA -0.969 53.951 54.840 0.134 0.000 0.814 192 L CB 1.955 44.125 42.059 0.185 0.000 1.257 192 L HN 0.752 nan 8.230 nan 0.000 0.424 193 A N 3.633 126.498 122.820 0.075 0.000 2.371 193 A HA 0.746 5.065 4.320 -0.001 0.000 0.311 193 A C -0.979 176.656 177.584 0.085 0.000 1.068 193 A CA -0.624 51.449 52.037 0.061 0.000 0.744 193 A CB 1.764 20.778 19.000 0.023 0.000 1.239 193 A HN 0.676 nan 8.150 nan 0.000 0.435 194 K N 1.511 121.961 120.400 0.083 0.000 2.601 194 K HA 0.546 4.865 4.320 -0.001 0.000 0.249 194 K C -0.105 176.529 176.600 0.058 0.000 0.966 194 K CA 0.160 56.497 56.287 0.083 0.000 0.827 194 K CB 1.432 33.989 32.500 0.095 0.000 1.178 194 K HN 2.185 nan 8.250 nan 0.000 0.437 195 A N 3.245 126.095 122.820 0.050 0.000 2.640 195 A HA -0.133 4.186 4.320 -0.001 0.000 0.300 195 A C 1.061 178.666 177.584 0.035 0.000 1.499 195 A CA 1.697 53.756 52.037 0.036 0.000 0.759 195 A CB -2.362 16.651 19.000 0.022 0.000 1.048 195 A HN 1.838 nan 8.150 nan 0.000 0.450 196 G N -1.757 107.066 108.800 0.037 0.000 2.267 196 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 196 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 196 G C 0.246 175.166 174.900 0.032 0.000 0.998 196 G CA 1.117 46.236 45.100 0.031 0.000 0.620 196 G HN 1.226 nan 8.290 nan 0.000 0.529 197 K N 0.343 120.766 120.400 0.038 0.000 2.218 197 K HA 0.589 4.909 4.320 -0.001 0.000 0.276 197 K C 0.079 176.707 176.600 0.047 0.000 1.022 197 K CA -0.142 56.171 56.287 0.043 0.000 0.946 197 K CB 1.178 33.708 32.500 0.049 0.000 1.000 197 K HN 0.296 nan 8.250 nan 0.000 0.468 198 Q N 1.464 121.291 119.800 0.045 0.000 2.372 198 Q HA 0.512 4.851 4.340 -0.001 0.000 0.273 198 Q C -1.735 174.298 176.000 0.054 0.000 1.078 198 Q CA -0.912 54.917 55.803 0.044 0.000 0.806 198 Q CB 2.052 30.806 28.738 0.027 0.000 1.332 198 Q HN 0.457 nan 8.270 nan 0.000 0.435 199 V N 0.495 120.449 119.914 0.066 0.000 2.841 199 V HA 0.830 4.949 4.120 -0.001 0.000 0.310 199 V C -0.317 175.824 176.094 0.079 0.000 1.090 199 V CA -0.598 61.752 62.300 0.083 0.000 0.930 199 V CB 1.478 33.365 31.823 0.106 0.000 1.014 199 V HN 0.889 nan 8.190 nan 0.000 0.425 200 S N 2.462 118.194 115.700 0.054 0.000 2.603 200 S HA 0.673 5.142 4.470 -0.001 0.000 0.268 200 S C -0.089 174.459 174.600 -0.086 0.000 1.317 200 S CA -0.614 57.572 58.200 -0.022 0.000 1.012 200 S CB 1.499 64.674 63.200 -0.042 0.000 0.926 200 S HN 1.068 nan 8.310 nan 0.000 0.539 201 V N 2.762 122.481 119.914 -0.325 0.000 2.394 201 V HA 0.400 4.519 4.120 -0.001 0.000 0.282 201 V C 0.258 175.867 176.094 -0.808 0.000 1.031 201 V CA -0.541 61.221 62.300 -0.896 0.000 0.881 201 V CB 1.034 32.408 31.823 -0.749 0.000 0.982 201 V HN 0.906 nan 8.190 nan 0.000 0.451 202 E N 2.815 122.331 120.200 -1.141 0.000 2.405 202 E HA 0.257 4.606 4.350 -0.001 0.000 0.249 202 E C -0.476 175.711 176.600 -0.688 0.000 1.028 202 E CA -0.743 55.287 56.400 -0.617 0.000 0.897 202 E CB 0.629 30.233 29.700 -0.159 0.000 1.262 202 E HN 0.785 nan 8.360 nan 0.000 0.442 203 D N 0.864 121.120 120.400 -0.241 0.000 2.598 203 D HA -0.040 4.599 4.640 -0.001 0.000 0.231 203 D C -0.741 175.635 176.300 0.127 0.000 1.127 203 D CA -0.141 53.814 54.000 -0.074 0.000 1.126 203 D CB -0.473 40.322 40.800 -0.008 0.000 1.124 203 D HN 0.146 nan 8.370 nan 0.000 0.485 204 W N 0.554 121.905 121.300 0.084 0.000 2.316 204 W HA 0.442 5.101 4.660 -0.001 0.000 0.321 204 W C 0.947 177.512 176.519 0.077 0.000 1.203 204 W CA -1.150 56.231 57.345 0.061 0.000 1.214 204 W CB -0.249 29.237 29.460 0.044 0.000 1.169 204 W HN 0.344 nan 8.180 nan 0.000 0.561 205 E N 2.510 122.867 120.200 0.262 0.000 2.316 205 E HA 0.395 4.744 4.350 -0.001 0.000 0.275 205 E C -0.617 176.060 176.600 0.128 0.000 1.029 205 E CA -0.634 55.860 56.400 0.158 0.000 0.871 205 E CB 0.424 30.183 29.700 0.097 0.000 1.022 205 E HN 0.384 nan 8.360 nan 0.000 0.418 206 I N 3.430 124.078 120.570 0.130 0.000 2.278 206 I HA 0.063 4.233 4.170 -0.001 0.000 0.296 206 I C 1.928 178.090 176.117 0.076 0.000 1.121 206 I CA 0.183 61.538 61.300 0.091 0.000 1.267 206 I CB 0.889 38.974 38.000 0.141 0.000 1.447 206 I HN 0.645 nan 8.210 nan 0.000 0.509 207 S N 6.040 121.772 115.700 0.053 0.000 2.359 207 S HA -0.070 4.399 4.470 -0.001 0.000 0.223 207 S C 0.932 175.582 174.600 0.083 0.000 1.039 207 S CA 1.349 59.581 58.200 0.053 0.000 1.042 207 S CB 0.139 63.358 63.200 0.031 0.000 0.915 207 S HN 0.548 nan 8.310 nan 0.000 0.439 208 M N 0.052 119.729 119.600 0.130 0.000 2.644 208 M HA 0.457 4.936 4.480 -0.001 0.000 0.273 208 M C -1.583 174.876 176.300 0.265 0.000 1.253 208 M CA -0.329 55.095 55.300 0.207 0.000 0.852 208 M CB 1.904 34.666 32.600 0.270 0.000 1.708 208 M HN 0.434 nan 8.290 nan 0.000 0.471 209 S N 0.166 115.932 115.700 0.110 0.000 2.552 209 S HA 0.779 5.248 4.470 -0.001 0.000 0.272 209 S C -1.369 172.860 174.600 -0.618 0.000 1.150 209 S CA -0.722 57.323 58.200 -0.258 0.000 0.849 209 S CB 1.985 65.219 63.200 0.058 0.000 1.113 209 S HN 0.758 nan 8.310 nan 0.000 0.458 210 S N 0.549 115.620 115.700 -1.048 0.000 2.571 210 S HA 0.600 5.070 4.470 -0.001 0.000 0.284 210 S C 0.219 174.426 174.600 -0.656 0.000 1.128 210 S CA 0.002 57.781 58.200 -0.702 0.000 0.970 210 S CB 1.469 64.282 63.200 -0.646 0.000 1.039 210 S HN 1.612 nan 8.310 nan 0.000 0.485 211 S N 2.427 117.716 115.700 -0.686 0.000 2.622 211 S HA 0.192 4.661 4.470 -0.001 0.000 0.236 211 S C 0.039 174.436 174.600 -0.338 0.000 0.956 211 S CA -0.464 57.252 58.200 -0.805 0.000 0.971 211 S CB -0.202 62.526 63.200 -0.785 0.000 0.782 211 S HN 0.730 nan 8.310 nan 0.000 0.468 212 D N 2.477 122.728 120.400 -0.248 0.000 2.343 212 D HA 0.070 4.709 4.640 -0.001 0.000 0.255 212 D C 1.243 177.500 176.300 -0.071 0.000 1.187 212 D CA -0.018 53.899 54.000 -0.139 0.000 0.875 212 D CB 1.668 42.389 40.800 -0.133 0.000 1.136 212 D HN 0.174 nan 8.370 nan 0.000 0.469 213 K N 4.304 124.680 120.400 -0.040 0.000 2.184 213 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 213 K C 1.727 178.362 176.600 0.057 0.000 1.048 213 K CA 1.507 57.802 56.287 0.012 0.000 0.931 213 K CB -0.269 32.236 32.500 0.007 0.000 0.718 213 K HN 0.593 nan 8.250 nan 0.000 0.465 214 M N -0.964 118.668 119.600 0.052 0.000 2.510 214 M HA 0.302 4.781 4.480 -0.001 0.000 0.256 214 M C 1.983 178.404 176.300 0.202 0.000 1.132 214 M CA 0.995 56.378 55.300 0.139 0.000 1.105 214 M CB -0.386 32.295 32.600 0.136 0.000 1.375 214 M HN 0.224 nan 8.290 nan 0.000 0.477 215 L N -1.159 120.147 121.223 0.139 0.000 2.453 215 L HA 0.150 4.489 4.340 -0.001 0.000 0.190 215 L C 0.359 177.401 176.870 0.288 0.000 1.093 215 L CA -0.084 54.914 54.840 0.263 0.000 0.834 215 L CB -0.094 42.115 42.059 0.250 0.000 1.090 215 L HN 0.111 nan 8.230 nan 0.000 0.489 216 D N 1.351 121.812 120.400 0.102 0.000 2.890 216 D HA -0.243 4.396 4.640 -0.001 0.000 0.226 216 D C -0.964 175.486 176.300 0.250 0.000 1.207 216 D CA 0.604 54.686 54.000 0.137 0.000 0.764 216 D CB -0.716 40.208 40.800 0.206 0.000 0.948 216 D HN 0.188 nan 8.370 nan 0.000 0.404 217 F N -1.013 119.045 119.950 0.181 0.000 2.599 217 F HA 0.869 5.396 4.527 -0.001 0.000 0.311 217 F C -1.024 174.876 175.800 0.168 0.000 1.076 217 F CA -0.958 57.132 58.000 0.149 0.000 0.937 217 F CB 1.407 40.469 39.000 0.104 0.000 1.282 217 F HN 0.150 nan 8.300 nan 0.000 0.460 218 A N 3.174 126.212 122.820 0.365 0.000 2.408 218 A HA 0.768 5.087 4.320 -0.001 0.000 0.295 218 A C -1.571 176.091 177.584 0.131 0.000 1.040 218 A CA -0.572 51.594 52.037 0.214 0.000 0.707 218 A CB 0.905 19.970 19.000 0.108 0.000 1.235 218 A HN 0.800 nan 8.150 nan 0.000 0.418 219 I N 2.974 123.621 120.570 0.130 0.000 2.354 219 I HA 0.423 4.593 4.170 -0.001 0.000 0.286 219 I C -0.690 175.385 176.117 -0.070 0.000 1.007 219 I CA -0.685 60.634 61.300 0.031 0.000 1.167 219 I CB 1.689 39.734 38.000 0.076 0.000 1.320 219 I HN 0.327 nan 8.210 nan 0.000 0.458 220 V N 6.554 126.363 119.914 -0.176 0.000 2.555 220 V HA 0.426 4.545 4.120 -0.001 0.000 0.302 220 V C 0.204 176.221 176.094 -0.130 0.000 1.038 220 V CA -0.830 61.334 62.300 -0.227 0.000 0.887 220 V CB 2.014 33.483 31.823 -0.591 0.000 0.991 220 V HN 0.615 nan 8.190 nan 0.000 0.434 221 R N 2.936 123.384 120.500 -0.087 0.000 2.296 221 R HA 0.445 4.784 4.340 -0.001 0.000 0.327 221 R C -0.879 175.207 176.300 -0.357 0.000 1.137 221 R CA -0.274 55.749 56.100 -0.129 0.000 1.020 221 R CB 0.991 31.253 30.300 -0.064 0.000 1.110 221 R HN 0.546 nan 8.270 nan 0.000 0.499 222 V N 5.893 125.462 119.914 -0.576 0.000 2.461 222 V HA 0.179 4.298 4.120 -0.001 0.000 0.275 222 V C -1.812 173.676 176.094 -1.010 0.000 1.047 222 V CA -2.108 59.411 62.300 -1.301 0.000 0.955 222 V CB 1.202 32.017 31.823 -1.679 0.000 0.988 222 V HN 0.555 nan 8.190 nan 0.000 0.471 223 P HA -0.028 nan 4.420 nan 0.000 0.264 223 P C 1.065 177.973 177.300 -0.654 0.000 1.179 223 P CA 0.396 63.105 63.100 -0.653 0.000 0.763 223 P CB 0.476 31.801 31.700 -0.625 0.000 0.806 224 T N 1.088 115.481 114.554 -0.269 0.000 2.962 224 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 224 T C 1.520 176.195 174.700 -0.041 0.000 1.088 224 T CA 1.269 63.341 62.100 -0.046 0.000 1.127 224 T CB -0.674 68.234 68.868 0.067 0.000 0.883 224 T HN 0.521 nan 8.240 nan 0.000 0.493 225 H N -0.112 118.925 119.070 -0.055 0.000 2.395 225 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 225 H C 2.102 177.408 175.328 -0.038 0.000 1.070 225 H CA 1.328 57.361 56.048 -0.025 0.000 1.356 225 H CB -0.846 28.902 29.762 -0.025 0.000 1.401 225 H HN 0.324 nan 8.280 nan 0.000 0.524 226 V N 0.899 120.431 119.914 -0.637 0.000 2.287 226 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 226 V C 2.369 178.343 176.094 -0.200 0.000 1.053 226 V CA 2.113 64.156 62.300 -0.428 0.000 1.027 226 V CB -1.079 30.307 31.823 -0.727 0.000 0.646 226 V HN 0.453 nan 8.190 nan 0.000 0.447 227 W N 0.839 122.029 121.300 -0.184 0.000 2.342 227 W HA -0.224 4.435 4.660 -0.001 0.000 0.297 227 W C 2.875 179.363 176.519 -0.051 0.000 1.213 227 W CA 1.108 58.387 57.345 -0.110 0.000 1.251 227 W CB -0.361 29.025 29.460 -0.124 0.000 1.136 227 W HN 0.398 nan 8.180 nan 0.000 0.526 228 S N -0.070 115.748 115.700 0.197 0.000 2.406 228 S HA -0.029 4.441 4.470 -0.001 0.000 0.224 228 S C 1.455 176.118 174.600 0.106 0.000 1.030 228 S CA 0.703 58.981 58.200 0.130 0.000 0.958 228 S CB -0.432 62.832 63.200 0.108 0.000 0.811 228 S HN 0.208 nan 8.310 nan 0.000 0.489 229 K N 0.640 121.103 120.400 0.105 0.000 2.160 229 K HA 0.025 4.344 4.320 -0.001 0.000 0.206 229 K C 1.640 178.292 176.600 0.087 0.000 1.047 229 K CA 1.119 57.462 56.287 0.093 0.000 0.930 229 K CB -0.231 32.331 32.500 0.103 0.000 0.720 229 K HN 0.266 nan 8.250 nan 0.000 0.450 230 L N -1.047 120.241 121.223 0.109 0.000 2.416 230 L HA 0.085 4.425 4.340 -0.001 0.000 0.216 230 L C 1.170 178.102 176.870 0.102 0.000 1.098 230 L CA 1.342 56.252 54.840 0.116 0.000 0.840 230 L CB -0.492 41.669 42.059 0.169 0.000 0.981 230 L HN 0.514 nan 8.230 nan 0.000 0.462 231 G N 0.491 109.353 108.800 0.103 0.000 2.149 231 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.235 231 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.235 231 G C 0.146 175.077 174.900 0.052 0.000 1.018 231 G CA 0.225 45.364 45.100 0.065 0.000 0.728 231 G HN 0.115 nan 8.290 nan 0.000 0.508 232 V N 0.453 120.423 119.914 0.094 0.000 2.461 232 V HA 0.423 4.542 4.120 -0.001 0.000 0.275 232 V C 0.665 176.692 176.094 -0.112 0.000 1.047 232 V CA -0.080 62.226 62.300 0.010 0.000 0.955 232 V CB 1.365 33.243 31.823 0.092 0.000 0.988 232 V HN 0.334 nan 8.190 nan 0.000 0.471 233 K N 2.928 123.241 120.400 -0.145 0.000 2.206 233 K HA 0.451 4.771 4.320 -0.001 0.000 0.264 233 K C 0.197 176.659 176.600 -0.229 0.000 0.967 233 K CA -0.314 55.874 56.287 -0.165 0.000 0.844 233 K CB 1.781 34.222 32.500 -0.098 0.000 1.099 233 K HN 0.662 nan 8.250 nan 0.000 0.441 234 S N 1.202 116.740 115.700 -0.270 0.000 2.560 234 S HA 0.043 4.513 4.470 -0.001 0.000 0.276 234 S C -0.315 174.196 174.600 -0.147 0.000 1.350 234 S CA 0.306 58.350 58.200 -0.260 0.000 1.024 234 S CB 0.284 63.349 63.200 -0.224 0.000 0.864 234 S HN 0.538 nan 8.310 nan 0.000 0.536 235 T N 5.036 119.519 114.554 -0.118 0.000 3.105 235 T HA 0.465 4.815 4.350 -0.001 0.000 0.321 235 T C -2.869 171.804 174.700 -0.045 0.000 1.135 235 T CA -0.735 61.335 62.100 -0.050 0.000 1.053 235 T CB 1.930 70.805 68.868 0.012 0.000 1.133 235 T HN 0.478 nan 8.240 nan 0.000 0.463 236 P HA 0.328 nan 4.420 nan 0.000 0.278 236 P C -0.753 176.557 177.300 0.017 0.000 1.238 236 P CA -0.739 62.360 63.100 -0.003 0.000 0.794 236 P CB 0.639 32.346 31.700 0.012 0.000 0.955 237 L N 3.171 124.424 121.223 0.051 0.000 2.433 237 L HA 0.124 4.463 4.340 -0.001 0.000 0.275 237 L C 0.523 177.492 176.870 0.164 0.000 1.128 237 L CA -0.034 54.870 54.840 0.107 0.000 0.875 237 L CB -0.111 42.042 42.059 0.158 0.000 1.171 237 L HN 0.146 nan 8.230 nan 0.000 0.463 238 V N 2.802 122.725 119.914 0.015 0.000 2.966 238 V HA 0.297 4.417 4.120 -0.001 0.000 0.317 238 V C 0.195 176.021 176.094 -0.446 0.000 1.070 238 V CA -0.933 61.273 62.300 -0.156 0.000 1.008 238 V CB 2.082 33.841 31.823 -0.107 0.000 1.070 238 V HN 0.867 nan 8.190 nan 0.000 0.457 239 C N 6.254 125.060 119.300 -0.823 0.000 2.627 239 C HA 0.388 4.848 4.460 -0.001 0.000 0.404 239 C C -1.665 173.109 174.990 -0.359 0.000 1.340 239 C CA -1.275 57.179 59.018 -0.939 0.000 1.758 239 C CB -0.299 26.895 27.740 -0.910 0.000 2.501 239 C HN 0.750 nan 8.230 nan 0.000 0.588 240 P HA 0.277 nan 4.420 nan 0.000 0.274 240 P C -0.526 176.726 177.300 -0.080 0.000 1.246 240 P CA 0.133 63.177 63.100 -0.093 0.000 0.795 240 P CB 0.998 32.682 31.700 -0.027 0.000 1.006 241 S N -0.836 114.831 115.700 -0.054 0.000 2.874 241 S HA 0.346 4.816 4.470 -0.001 0.000 0.318 241 S C 1.217 175.796 174.600 -0.035 0.000 1.109 241 S CA -0.344 57.828 58.200 -0.047 0.000 0.878 241 S CB 0.420 63.594 63.200 -0.044 0.000 1.307 241 S HN 0.290 nan 8.310 nan 0.000 0.592 242 S N -0.064 115.616 115.700 -0.033 0.000 2.428 242 S HA 0.159 4.628 4.470 -0.001 0.000 0.230 242 S C 0.472 175.062 174.600 -0.017 0.000 1.014 242 S CA 0.677 58.860 58.200 -0.028 0.000 0.957 242 S CB -0.283 62.900 63.200 -0.030 0.000 0.784 242 S HN 0.697 nan 8.310 nan 0.000 0.499 243 K N 2.075 122.467 120.400 -0.014 0.000 2.651 243 K HA 0.303 4.622 4.320 -0.001 0.000 0.259 243 K C -2.614 173.983 176.600 -0.005 0.000 1.017 243 K CA -0.691 55.593 56.287 -0.005 0.000 0.897 243 K CB 1.060 33.557 32.500 -0.005 0.000 1.262 243 K HN 0.111 nan 8.250 nan 0.000 0.460 244 D N 1.762 122.162 120.400 0.001 0.000 2.375 244 D HA 0.350 4.990 4.640 -0.001 0.000 0.247 244 D C -0.179 176.127 176.300 0.011 0.000 1.061 244 D CA -0.424 53.577 54.000 0.001 0.000 0.834 244 D CB 2.202 42.999 40.800 -0.004 0.000 1.247 244 D HN 0.316 nan 8.370 nan 0.000 0.489 245 V N 3.400 123.320 119.914 0.011 0.000 2.508 245 V HA 0.285 4.404 4.120 -0.001 0.000 0.281 245 V C 0.584 176.693 176.094 0.024 0.000 1.041 245 V CA -0.252 62.057 62.300 0.016 0.000 1.016 245 V CB 0.203 32.034 31.823 0.012 0.000 0.984 245 V HN 0.360 nan 8.190 nan 0.000 0.478 246 I N 1.856 122.440 120.570 0.024 0.000 2.689 246 I HA 0.794 4.963 4.170 -0.001 0.000 0.299 246 I C -0.228 175.906 176.117 0.027 0.000 1.059 246 I CA -0.460 60.860 61.300 0.032 0.000 1.055 246 I CB 2.556 40.557 38.000 0.002 0.000 1.243 246 I HN 0.401 nan 8.210 nan 0.000 0.425 247 T N 3.324 117.916 114.554 0.062 0.000 2.855 247 T HA 0.598 4.947 4.350 -0.001 0.000 0.281 247 T C -0.449 174.280 174.700 0.048 0.000 1.007 247 T CA -0.541 61.554 62.100 -0.009 0.000 1.009 247 T CB 1.216 70.053 68.868 -0.051 0.000 0.983 247 T HN 0.887 nan 8.240 nan 0.000 0.455 248 c N 1.866 120.435 118.600 -0.051 0.000 2.498 248 c HA 0.856 5.426 4.570 -0.001 0.000 0.316 248 c C -1.309 172.761 174.090 -0.034 0.000 1.209 248 c CA -1.340 55.045 56.329 0.093 0.000 1.518 248 c CB -0.651 41.948 42.510 0.150 0.000 2.147 248 c HN 0.823 nan 8.230 nan 0.000 0.483 249 Y N 1.265 121.529 120.300 -0.060 0.000 2.393 249 Y HA 0.815 5.365 4.550 -0.001 0.000 0.341 249 Y C 0.772 175.899 175.900 -1.288 0.000 0.988 249 Y CA 0.485 58.314 58.100 -0.452 0.000 1.078 249 Y CB 2.431 40.702 38.460 -0.316 0.000 1.203 249 Y HN 1.263 nan 8.280 nan 0.000 0.453 250 G N -0.304 107.383 108.800 -1.855 0.000 2.600 250 G HA2 0.661 4.620 3.960 -0.001 0.000 0.293 250 G HA3 0.661 4.620 3.960 -0.001 0.000 0.293 250 G C -0.921 173.253 174.900 -1.210 0.000 1.408 250 G CA -0.241 43.342 45.100 -2.529 0.000 0.782 250 G HN 1.004 nan 8.290 nan 0.000 0.482 251 G N -1.734 106.751 108.800 -0.526 0.000 2.341 251 G HA2 0.575 4.534 3.960 -0.001 0.000 0.299 251 G HA3 0.575 4.534 3.960 -0.001 0.000 0.299 251 G C 0.314 175.337 174.900 0.206 0.000 1.274 251 G CA 1.073 46.180 45.100 0.012 0.000 0.853 251 G HN 1.745 nan 8.290 nan 0.000 0.493 252 S N -1.559 114.240 115.700 0.164 0.000 2.666 252 S HA 0.558 5.028 4.470 -0.001 0.000 0.239 252 S C 0.547 175.200 174.600 0.088 0.000 1.031 252 S CA 0.901 59.184 58.200 0.139 0.000 1.015 252 S CB 0.069 63.342 63.200 0.122 0.000 0.981 252 S HN 2.009 nan 8.310 nan 0.000 0.547 253 S N 0.593 116.349 115.700 0.094 0.000 2.550 253 S HA 0.535 5.004 4.470 -0.001 0.000 0.270 253 S C 0.786 175.438 174.600 0.086 0.000 1.145 253 S CA 0.042 58.279 58.200 0.061 0.000 0.852 253 S CB 1.193 64.419 63.200 0.045 0.000 1.119 253 S HN 0.370 nan 8.310 nan 0.000 0.465 254 S N 0.993 116.729 115.700 0.061 0.000 2.374 254 S HA -0.231 4.238 4.470 -0.001 0.000 0.227 254 S C 1.064 175.710 174.600 0.077 0.000 1.037 254 S CA 1.931 60.181 58.200 0.083 0.000 1.024 254 S CB -1.137 62.094 63.200 0.052 0.000 0.861 254 S HN 0.944 nan 8.310 nan 0.000 0.456 255 D N -0.597 119.837 120.400 0.056 0.000 2.350 255 D HA 0.120 4.759 4.640 -0.001 0.000 0.213 255 D C 0.620 176.948 176.300 0.047 0.000 1.031 255 D CA -0.146 53.881 54.000 0.045 0.000 0.861 255 D CB -0.607 40.214 40.800 0.035 0.000 0.926 255 D HN 0.430 nan 8.370 nan 0.000 0.520 256 C N 1.398 120.731 119.300 0.056 0.000 2.683 256 C HA 0.513 4.972 4.460 -0.001 0.000 0.371 256 C C -0.409 174.614 174.990 0.054 0.000 1.330 256 C CA -0.934 58.116 59.018 0.054 0.000 1.664 256 C CB -2.279 25.494 27.740 0.054 0.000 2.051 256 C HN 0.271 nan 8.230 nan 0.000 0.544 257 L N 3.953 125.203 121.223 0.045 0.000 2.379 257 L HA 0.739 5.079 4.340 -0.001 0.000 0.269 257 L C 0.137 177.027 176.870 0.033 0.000 1.084 257 L CA 0.361 55.209 54.840 0.014 0.000 0.802 257 L CB 1.333 43.403 42.059 0.019 0.000 1.175 257 L HN 0.662 nan 8.230 nan 0.000 0.448 258 M N 1.236 120.838 119.600 0.004 0.000 2.691 258 M HA 0.764 5.244 4.480 -0.001 0.000 0.293 258 M C -0.849 175.514 176.300 0.106 0.000 1.259 258 M CA -0.658 54.706 55.300 0.106 0.000 0.827 258 M CB 2.111 34.817 32.600 0.176 0.000 1.753 258 M HN 0.498 nan 8.290 nan 0.000 0.465 259 S N -0.011 115.778 115.700 0.149 0.000 2.513 259 S HA 0.947 5.417 4.470 -0.001 0.000 0.299 259 S C -0.470 174.215 174.600 0.142 0.000 1.087 259 S CA -0.283 57.882 58.200 -0.059 0.000 1.012 259 S CB 1.758 64.755 63.200 -0.339 0.000 1.044 259 S HN 1.159 nan 8.310 nan 0.000 0.485 260 G N 0.618 109.471 108.800 0.088 0.000 2.511 260 G HA2 0.708 4.668 3.960 -0.001 0.000 0.318 260 G HA3 0.708 4.668 3.960 -0.001 0.000 0.318 260 G C -1.402 173.461 174.900 -0.062 0.000 1.210 260 G CA -0.969 44.133 45.100 0.004 0.000 0.969 260 G HN 1.008 nan 8.290 nan 0.000 0.484 261 V N -0.467 119.414 119.914 -0.056 0.000 2.789 261 V HA 0.966 5.085 4.120 -0.001 0.000 0.311 261 V C 0.554 176.642 176.094 -0.010 0.000 1.073 261 V CA 0.227 62.507 62.300 -0.033 0.000 0.921 261 V CB 1.419 33.225 31.823 -0.029 0.000 1.009 261 V HN 1.377 nan 8.190 nan 0.000 0.426 262 G N 1.895 110.701 108.800 0.011 0.000 2.664 262 G HA2 0.738 4.698 3.960 -0.001 0.000 0.303 262 G HA3 0.738 4.698 3.960 -0.001 0.000 0.303 262 G C -1.012 173.911 174.900 0.038 0.000 1.243 262 G CA 0.120 45.240 45.100 0.032 0.000 0.826 262 G HN 1.071 nan 8.290 nan 0.000 0.498 263 S N -1.352 114.381 115.700 0.054 0.000 2.568 263 S HA 0.810 5.279 4.470 -0.001 0.000 0.293 263 S C -0.685 173.964 174.600 0.082 0.000 1.089 263 S CA -0.456 57.773 58.200 0.048 0.000 0.945 263 S CB 1.865 65.083 63.200 0.030 0.000 1.077 263 S HN 1.138 nan 8.310 nan 0.000 0.485 264 S N 0.680 116.419 115.700 0.064 0.000 2.532 264 S HA 0.830 5.299 4.470 -0.001 0.000 0.301 264 S C -0.989 173.639 174.600 0.047 0.000 1.083 264 S CA -0.463 57.788 58.200 0.085 0.000 1.025 264 S CB 1.088 64.323 63.200 0.057 0.000 1.056 264 S HN 0.800 nan 8.310 nan 0.000 0.494 265 S N 2.011 117.740 115.700 0.049 0.000 2.547 265 S HA 0.528 4.997 4.470 -0.001 0.000 0.281 265 S C -0.350 174.252 174.600 0.005 0.000 1.118 265 S CA -0.933 57.276 58.200 0.016 0.000 0.947 265 S CB 1.760 64.965 63.200 0.009 0.000 1.053 265 S HN 0.903 nan 8.310 nan 0.000 0.482 266 T N 0.668 115.208 114.554 -0.022 0.000 2.766 266 T HA 0.597 4.946 4.350 -0.001 0.000 0.295 266 T C 0.340 174.993 174.700 -0.078 0.000 1.024 266 T CA -0.505 61.564 62.100 -0.052 0.000 1.018 266 T CB 0.630 69.457 68.868 -0.068 0.000 1.002 266 T HN 0.372 nan 8.240 nan 0.000 0.532 267 S N 0.253 115.873 115.700 -0.133 0.000 2.689 267 S HA 0.304 4.773 4.470 -0.001 0.000 0.306 267 S C 1.372 175.808 174.600 -0.274 0.000 1.104 267 S CA -0.844 57.261 58.200 -0.158 0.000 0.973 267 S CB 1.611 64.745 63.200 -0.110 0.000 1.121 267 S HN 0.898 nan 8.310 nan 0.000 0.523 268 E N 0.703 120.701 120.200 -0.337 0.000 2.418 268 E HA -0.092 4.257 4.350 -0.001 0.000 0.197 268 E C -0.611 175.523 176.600 -0.777 0.000 1.026 268 E CA 0.897 56.998 56.400 -0.498 0.000 0.862 268 E CB -0.256 29.145 29.700 -0.498 0.000 0.799 268 E HN 0.549 nan 8.360 nan 0.000 0.518 269 F N 2.563 122.164 119.950 -0.582 0.000 2.406 269 F HA 0.200 4.727 4.527 -0.001 0.000 0.358 269 F C 1.432 176.406 175.800 -1.376 0.000 1.161 269 F CA -0.297 56.986 58.000 -1.195 0.000 1.185 269 F CB 0.954 39.283 39.000 -1.118 0.000 1.421 269 F HN -0.210 nan 8.300 nan 0.000 0.576 270 T N -0.021 113.889 114.554 -1.074 0.000 2.803 270 T HA -0.261 4.088 4.350 -0.001 0.000 0.269 270 T C 1.632 175.949 174.700 -0.638 0.000 1.052 270 T CA 1.666 63.257 62.100 -0.850 0.000 1.136 270 T CB -0.365 67.814 68.868 -1.148 0.000 0.864 270 T HN 0.815 nan 8.240 nan 0.000 0.467 271 W N 2.029 123.150 121.300 -0.297 0.000 2.525 271 W HA 0.281 4.940 4.660 -0.001 0.000 0.259 271 W C 0.681 177.267 176.519 0.113 0.000 1.253 271 W CA -0.409 56.995 57.345 0.099 0.000 1.262 271 W CB -0.157 29.452 29.460 0.248 0.000 1.122 271 W HN -0.012 nan 8.180 nan 0.000 0.607 272 K N 1.804 122.033 120.400 -0.285 0.000 2.183 272 K HA 0.448 4.767 4.320 -0.001 0.000 0.274 272 K C -0.888 175.694 176.600 -0.029 0.000 1.009 272 K CA -0.516 55.725 56.287 -0.076 0.000 0.888 272 K CB 0.675 33.061 32.500 -0.190 0.000 1.078 272 K HN 0.070 nan 8.250 nan 0.000 0.459 273 L N 2.914 124.178 121.223 0.067 0.000 2.342 273 L HA 0.499 4.839 4.340 -0.001 0.000 0.271 273 L C -0.163 176.771 176.870 0.105 0.000 1.008 273 L CA -0.993 53.893 54.840 0.077 0.000 0.818 273 L CB 2.161 44.288 42.059 0.113 0.000 1.296 273 L HN 0.782 nan 8.230 nan 0.000 0.427 274 T N -1.849 112.758 114.554 0.089 0.000 2.863 274 T HA 0.742 5.091 4.350 -0.001 0.000 0.285 274 T C -0.780 173.994 174.700 0.123 0.000 1.009 274 T CA -0.773 61.372 62.100 0.074 0.000 0.989 274 T CB 1.764 70.647 68.868 0.025 0.000 1.004 274 T HN 0.824 nan 8.240 nan 0.000 0.455 275 H N -1.296 117.795 119.070 0.036 0.000 3.008 275 H HA 0.672 5.227 4.556 -0.001 0.000 0.354 275 H C 0.348 175.677 175.328 0.002 0.000 1.252 275 H CA -0.516 55.544 56.048 0.021 0.000 1.117 275 H CB 1.224 31.006 29.762 0.034 0.000 1.857 275 H HN 0.584 nan 8.280 nan 0.000 0.547 276 T N -1.815 112.794 114.554 0.091 0.000 3.044 276 T HA 0.148 4.497 4.350 -0.001 0.000 0.260 276 T C 0.373 175.100 174.700 0.044 0.000 1.019 276 T CA -0.106 61.991 62.100 -0.004 0.000 0.921 276 T CB -0.797 68.070 68.868 -0.002 0.000 1.053 276 T HN 0.582 nan 8.240 nan 0.000 0.533 277 c N 5.411 124.177 118.600 0.276 0.000 2.633 277 c HA 0.303 4.872 4.570 -0.001 0.000 0.415 277 c C -1.955 172.128 174.090 -0.011 0.000 1.393 277 c CA -1.743 54.666 56.329 0.134 0.000 1.700 277 c CB -0.006 42.571 42.510 0.111 0.000 2.541 277 c HN 0.399 nan 8.230 nan 0.000 0.603 278 P HA 0.232 nan 4.420 nan 0.000 0.276 278 P C -0.231 176.814 177.300 -0.426 0.000 1.253 278 P CA 0.406 63.313 63.100 -0.322 0.000 0.766 278 P CB 0.917 32.301 31.700 -0.525 0.000 0.845 279 T N 0.842 115.076 114.554 -0.535 0.000 2.762 279 T HA 0.900 5.250 4.350 -0.001 0.000 0.272 279 T C -0.382 173.727 174.700 -0.985 0.000 0.982 279 T CA -0.828 60.626 62.100 -1.076 0.000 1.013 279 T CB 1.599 70.032 68.868 -0.724 0.000 1.309 279 T HN 0.510 nan 8.240 nan 0.000 0.572 280 A N -0.283 121.829 122.820 -1.179 0.000 2.529 280 A HA 0.897 5.217 4.320 -0.001 0.000 0.296 280 A C -0.373 177.221 177.584 0.016 0.000 1.205 280 A CA -0.712 51.048 52.037 -0.461 0.000 0.671 280 A CB 0.410 19.165 19.000 -0.407 0.000 1.301 280 A HN 1.638 nan 8.150 nan 0.000 0.450 281 A N -0.876 122.050 122.820 0.178 0.000 2.520 281 A HA 0.497 4.816 4.320 -0.001 0.000 0.245 281 A C 1.522 179.355 177.584 0.416 0.000 1.072 281 A CA 1.137 53.345 52.037 0.285 0.000 0.761 281 A CB -0.901 18.228 19.000 0.216 0.000 1.004 281 A HN 2.811 nan 8.150 nan 0.000 0.499 282 G N 0.794 109.850 108.800 0.427 0.000 2.176 282 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 282 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 282 G C 0.250 175.542 174.900 0.655 0.000 0.979 282 G CA 0.615 45.987 45.100 0.453 0.000 0.641 282 G HN 0.802 nan 8.290 nan 0.000 0.530 283 W N 2.154 123.677 121.300 0.371 0.000 3.388 283 W HA 0.634 5.293 4.660 -0.001 0.000 0.324 283 W C 1.113 177.921 176.519 0.481 0.000 1.250 283 W CA -0.301 57.286 57.345 0.402 0.000 1.809 283 W CB -0.093 29.477 29.460 0.184 0.000 1.083 283 W HN 0.197 nan 8.180 nan 0.000 0.685 284 S N 0.371 116.417 115.700 0.577 0.000 2.531 284 S HA 0.403 4.872 4.470 -0.001 0.000 0.279 284 S C 1.222 175.998 174.600 0.295 0.000 1.305 284 S CA 1.044 59.460 58.200 0.360 0.000 1.058 284 S CB 0.672 63.970 63.200 0.164 0.000 0.899 284 S HN 0.571 nan 8.310 nan 0.000 0.493 285 G N 2.608 111.558 108.800 0.250 0.000 2.175 285 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 285 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 285 G C 0.312 175.364 174.900 0.253 0.000 0.982 285 G CA 0.184 45.414 45.100 0.217 0.000 0.641 285 G HN 0.786 nan 8.290 nan 0.000 0.527 286 T N 3.031 117.778 114.554 0.320 0.000 2.851 286 T HA 0.517 4.867 4.350 -0.001 0.000 0.298 286 T C -2.082 172.691 174.700 0.121 0.000 0.977 286 T CA -0.868 61.367 62.100 0.226 0.000 1.126 286 T CB 1.004 69.953 68.868 0.136 0.000 0.916 286 T HN 0.101 nan 8.240 nan 0.000 0.529 287 P HA 0.149 nan 4.420 nan 0.000 0.271 287 P C -0.804 176.345 177.300 -0.252 0.000 1.218 287 P CA -0.609 62.327 63.100 -0.273 0.000 0.780 287 P CB 0.385 31.628 31.700 -0.762 0.000 0.901 288 L N 4.157 125.249 121.223 -0.218 0.000 2.356 288 L HA 0.231 4.571 4.340 -0.001 0.000 0.282 288 L C -0.322 176.469 176.870 -0.132 0.000 1.132 288 L CA -0.309 54.440 54.840 -0.151 0.000 0.923 288 L CB -1.661 40.313 42.059 -0.141 0.000 1.278 288 L HN 0.314 nan 8.230 nan 0.000 0.436 289 Y N 1.118 121.437 120.300 0.032 0.000 2.316 289 Y HA 0.410 4.960 4.550 -0.001 0.000 0.331 289 Y C 1.081 176.996 175.900 0.026 0.000 1.083 289 Y CA 0.254 58.380 58.100 0.044 0.000 1.206 289 Y CB 1.217 39.742 38.460 0.107 0.000 1.195 289 Y HN 0.509 nan 8.280 nan 0.000 0.497 290 S N 0.094 115.893 115.700 0.165 0.000 2.726 290 S HA 0.155 4.624 4.470 -0.001 0.000 0.308 290 S C 0.919 175.574 174.600 0.092 0.000 1.115 290 S CA -0.404 57.854 58.200 0.097 0.000 0.965 290 S CB 1.466 64.690 63.200 0.041 0.000 1.145 290 S HN 0.771 nan 8.310 nan 0.000 0.532 291 S N 1.145 116.877 115.700 0.053 0.000 2.400 291 S HA -0.166 4.304 4.470 -0.001 0.000 0.232 291 S C 1.619 176.236 174.600 0.028 0.000 1.025 291 S CA 1.051 59.273 58.200 0.035 0.000 0.993 291 S CB -0.364 62.847 63.200 0.019 0.000 0.808 291 S HN 0.649 nan 8.310 nan 0.000 0.478 292 R N 2.013 122.525 120.500 0.020 0.000 2.236 292 R HA 0.268 4.607 4.340 -0.001 0.000 0.208 292 R C 0.983 177.292 176.300 0.014 0.000 1.036 292 R CA 0.781 56.884 56.100 0.005 0.000 1.001 292 R CB -0.216 30.075 30.300 -0.015 0.000 0.896 292 R HN 0.601 nan 8.270 nan 0.000 0.464 293 G N -0.886 107.940 108.800 0.043 0.000 2.334 293 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.315 293 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.315 293 G C -1.333 173.597 174.900 0.050 0.000 1.284 293 G CA -0.528 44.612 45.100 0.066 0.000 0.985 293 G HN -0.037 nan 8.290 nan 0.000 0.504 294 V N 1.790 121.705 119.914 0.002 0.000 2.409 294 V HA 0.240 4.359 4.120 -0.001 0.000 0.270 294 V C 1.973 178.026 176.094 -0.068 0.000 1.019 294 V CA 0.710 62.940 62.300 -0.116 0.000 1.066 294 V CB 0.603 32.303 31.823 -0.205 0.000 1.021 294 V HN 1.528 nan 8.190 nan 0.000 0.476 295 V N 2.517 122.394 119.914 -0.062 0.000 3.052 295 V HA 0.594 4.713 4.120 -0.001 0.000 0.254 295 V C 0.894 176.983 176.094 -0.007 0.000 1.100 295 V CA 1.126 63.400 62.300 -0.043 0.000 1.112 295 V CB -0.432 31.368 31.823 -0.039 0.000 0.738 295 V HN 0.922 nan 8.190 nan 0.000 0.469 296 G N -0.674 108.113 108.800 -0.022 0.000 2.430 296 G HA2 0.511 4.471 3.960 -0.001 0.000 0.300 296 G HA3 0.511 4.471 3.960 -0.001 0.000 0.300 296 G C -1.623 173.275 174.900 -0.002 0.000 1.330 296 G CA -0.386 44.727 45.100 0.021 0.000 0.813 296 G HN 0.251 nan 8.290 nan 0.000 0.487 297 M N 0.841 120.476 119.600 0.057 0.000 2.321 297 M HA 0.545 5.025 4.480 -0.001 0.000 0.315 297 M C -0.678 175.710 176.300 0.147 0.000 1.052 297 M CA -0.894 54.454 55.300 0.081 0.000 0.936 297 M CB 1.747 34.407 32.600 0.100 0.000 1.639 297 M HN 0.812 nan 8.290 nan 0.000 0.433 298 H N 3.729 122.842 119.070 0.073 0.000 2.803 298 H HA 0.348 4.904 4.556 -0.001 0.000 0.330 298 H C 0.187 175.624 175.328 0.180 0.000 1.057 298 H CA 0.506 56.639 56.048 0.141 0.000 1.458 298 H CB 0.857 30.713 29.762 0.157 0.000 1.470 298 H HN 0.493 nan 8.280 nan 0.000 0.560 299 V N 1.311 120.999 119.914 -0.377 0.000 3.368 299 V HA 0.603 4.722 4.120 -0.001 0.000 0.255 299 V C 0.859 176.771 176.094 -0.303 0.000 1.466 299 V CA 0.794 62.983 62.300 -0.185 0.000 1.095 299 V CB 0.214 32.077 31.823 0.066 0.000 0.899 299 V HN 0.920 nan 8.190 nan 0.000 0.440 300 G N 0.185 108.672 108.800 -0.522 0.000 2.539 300 G HA2 0.451 4.411 3.960 -0.001 0.000 0.138 300 G HA3 0.451 4.411 3.960 -0.001 0.000 0.138 300 G C -1.765 172.851 174.900 -0.472 0.000 1.148 300 G CA -0.387 44.430 45.100 -0.472 0.000 1.057 300 G HN 0.178 nan 8.290 nan 0.000 0.511 301 F N 0.131 120.093 119.950 0.020 0.000 2.538 301 F HA 0.762 5.289 4.527 -0.001 0.000 0.325 301 F C 1.027 176.823 175.800 -0.008 0.000 1.066 301 F CA -0.565 57.439 58.000 0.006 0.000 0.946 301 F CB 2.500 41.498 39.000 -0.003 0.000 1.199 301 F HN 0.583 nan 8.300 nan 0.000 0.473 302 E N 0.674 120.973 120.200 0.166 0.000 2.207 302 E HA 0.067 4.417 4.350 -0.001 0.000 0.197 302 E C -0.422 176.223 176.600 0.074 0.000 0.914 302 E CA 0.489 56.940 56.400 0.085 0.000 0.914 302 E CB 0.376 30.096 29.700 0.033 0.000 0.893 302 E HN 0.581 nan 8.360 nan 0.000 0.479 303 E N 0.334 120.576 120.200 0.071 0.000 2.246 303 E HA 0.265 4.615 4.350 -0.001 0.000 0.266 303 E C -1.011 175.620 176.600 0.053 0.000 0.880 303 E CA -0.809 55.612 56.400 0.035 0.000 0.762 303 E CB 0.965 30.667 29.700 0.003 0.000 1.180 303 E HN 0.089 nan 8.360 nan 0.000 0.416 304 I N 4.185 124.731 120.570 -0.040 0.000 2.792 304 I HA 0.104 4.274 4.170 -0.001 0.000 0.284 304 I C 1.442 177.535 176.117 -0.039 0.000 1.166 304 I CA 1.371 62.588 61.300 -0.138 0.000 1.375 304 I CB -0.191 37.520 38.000 -0.480 0.000 1.421 304 I HN 0.903 nan 8.210 nan 0.000 0.544 305 G N 2.983 111.826 108.800 0.072 0.000 2.199 305 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 305 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 305 G C 0.982 175.855 174.900 -0.045 0.000 0.982 305 G CA 0.505 45.602 45.100 -0.006 0.000 0.632 305 G HN 0.550 nan 8.290 nan 0.000 0.529 306 K N -1.468 118.918 120.400 -0.023 0.000 2.273 306 K HA 0.697 5.016 4.320 -0.001 0.000 0.206 306 K C 0.336 176.909 176.600 -0.044 0.000 1.072 306 K CA 1.311 57.574 56.287 -0.039 0.000 0.953 306 K CB 0.065 32.548 32.500 -0.027 0.000 1.043 306 K HN 0.896 nan 8.250 nan 0.000 0.477 307 L N 1.543 122.751 121.223 -0.024 0.000 2.470 307 L HA 0.487 4.827 4.340 -0.001 0.000 0.268 307 L C -1.173 175.659 176.870 -0.062 0.000 0.964 307 L CA -0.393 54.413 54.840 -0.056 0.000 0.839 307 L CB 1.893 43.932 42.059 -0.033 0.000 1.276 307 L HN 0.320 nan 8.230 nan 0.000 0.403 308 N N 2.970 121.534 118.700 -0.227 0.000 2.478 308 N HA 0.655 5.394 4.740 -0.001 0.000 0.275 308 N C -1.071 174.289 175.510 -0.249 0.000 1.221 308 N CA -0.947 51.915 53.050 -0.314 0.000 0.979 308 N CB 1.084 39.192 38.487 -0.631 0.000 1.202 308 N HN 0.450 nan 8.380 nan 0.000 0.564 309 R N -0.256 120.196 120.500 -0.080 0.000 2.575 309 R HA 0.501 4.840 4.340 -0.001 0.000 0.293 309 R C -1.035 175.394 176.300 0.216 0.000 0.983 309 R CA -0.594 55.553 56.100 0.077 0.000 0.887 309 R CB 1.429 31.763 30.300 0.057 0.000 1.184 309 R HN 0.706 nan 8.270 nan 0.000 0.445 310 G N 1.237 110.198 108.800 0.268 0.000 2.597 310 G HA2 0.485 4.444 3.960 -0.001 0.000 0.317 310 G HA3 0.485 4.444 3.960 -0.001 0.000 0.317 310 G C -1.444 173.570 174.900 0.190 0.000 1.230 310 G CA -0.491 44.747 45.100 0.231 0.000 0.996 310 G HN 0.399 nan 8.290 nan 0.000 0.490 311 V N 0.671 120.700 119.914 0.192 0.000 2.398 311 V HA 0.449 4.569 4.120 -0.001 0.000 0.286 311 V C -0.398 175.819 176.094 0.205 0.000 1.026 311 V CA -1.131 61.310 62.300 0.235 0.000 0.868 311 V CB 1.447 33.433 31.823 0.272 0.000 0.982 311 V HN 0.694 nan 8.190 nan 0.000 0.443 312 N N 7.278 126.116 118.700 0.230 0.000 2.466 312 N HA 0.115 4.854 4.740 -0.001 0.000 0.263 312 N C 0.739 176.408 175.510 0.264 0.000 1.178 312 N CA -0.127 53.058 53.050 0.224 0.000 0.983 312 N CB 0.738 39.350 38.487 0.208 0.000 1.331 312 N HN 0.667 nan 8.380 nan 0.000 0.500 313 M N 2.240 121.945 119.600 0.176 0.000 2.476 313 M HA -0.060 4.419 4.480 -0.001 0.000 0.262 313 M C 1.186 177.547 176.300 0.102 0.000 1.079 313 M CA 0.463 55.809 55.300 0.076 0.000 1.104 313 M CB -0.896 31.703 32.600 -0.002 0.000 1.409 313 M HN 0.504 nan 8.290 nan 0.000 0.467 314 F N 0.196 120.186 119.950 0.066 0.000 2.113 314 F HA -0.283 4.243 4.527 -0.001 0.000 0.297 314 F C 2.491 178.384 175.800 0.155 0.000 1.103 314 F CA 1.692 59.738 58.000 0.077 0.000 1.248 314 F CB -0.577 38.475 39.000 0.087 0.000 0.999 314 F HN 0.159 nan 8.300 nan 0.000 0.475 315 Y N 0.140 120.598 120.300 0.262 0.000 2.200 315 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 315 Y C 2.123 178.153 175.900 0.217 0.000 1.137 315 Y CA 1.808 60.084 58.100 0.292 0.000 1.163 315 Y CB -0.811 37.811 38.460 0.270 0.000 0.988 315 Y HN -0.075 nan 8.280 nan 0.000 0.518 316 V N 0.821 120.776 119.914 0.069 0.000 2.287 316 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 316 V C 2.726 178.676 176.094 -0.240 0.000 1.053 316 V CA 2.068 64.301 62.300 -0.111 0.000 1.027 316 V CB -1.641 30.119 31.823 -0.105 0.000 0.646 316 V HN 0.577 nan 8.190 nan 0.000 0.447 317 A N -0.162 122.508 122.820 -0.250 0.000 1.969 317 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 317 A C 2.012 179.395 177.584 -0.334 0.000 1.169 317 A CA 2.162 54.029 52.037 -0.284 0.000 0.635 317 A CB -0.731 18.107 19.000 -0.271 0.000 0.810 317 A HN 0.707 nan 8.150 nan 0.000 0.445 318 N N -2.756 115.691 118.700 -0.421 0.000 2.415 318 N HA 0.029 4.768 4.740 -0.001 0.000 0.176 318 N C 0.770 175.828 175.510 -0.754 0.000 1.042 318 N CA 0.965 53.652 53.050 -0.605 0.000 0.902 318 N CB 0.046 38.081 38.487 -0.752 0.000 0.986 318 N HN 0.615 nan 8.380 nan 0.000 0.447 319 Y N -1.385 118.679 120.300 -0.393 0.000 2.425 319 Y HA 0.257 4.806 4.550 -0.001 0.000 0.261 319 Y C 0.983 176.704 175.900 -0.299 0.000 1.084 319 Y CA -0.208 57.671 58.100 -0.369 0.000 1.248 319 Y CB 0.674 38.805 38.460 -0.549 0.000 1.270 319 Y HN -0.066 nan 8.280 nan 0.000 0.524 320 L N -0.633 120.481 121.223 -0.181 0.000 2.445 320 L HA 0.246 4.585 4.340 -0.001 0.000 0.207 320 L C 0.302 177.141 176.870 -0.051 0.000 1.053 320 L CA 0.542 55.328 54.840 -0.089 0.000 0.841 320 L CB -0.294 41.729 42.059 -0.060 0.000 1.074 320 L HN -0.044 nan 8.230 nan 0.000 0.479 321 L N 0.662 121.833 121.223 -0.088 0.000 2.397 321 L HA 0.211 4.550 4.340 -0.001 0.000 0.271 321 L C 0.293 177.127 176.870 -0.060 0.000 1.148 321 L CA -0.027 54.782 54.840 -0.052 0.000 0.825 321 L CB 0.404 42.410 42.059 -0.090 0.000 1.117 321 L HN 0.089 nan 8.230 nan 0.000 0.456 322 R N 1.611 122.095 120.500 -0.027 0.000 2.312 322 R HA 0.343 4.683 4.340 -0.001 0.000 0.311 322 R C -0.107 176.175 176.300 -0.031 0.000 1.004 322 R CA -0.469 55.613 56.100 -0.031 0.000 0.902 322 R CB 1.733 32.025 30.300 -0.012 0.000 1.073 322 R HN 0.649 nan 8.270 nan 0.000 0.457 323 S N 0.000 115.674 115.700 -0.043 0.000 2.498 323 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 323 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 323 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517