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 2p9l_1_B DATA FIRST_RESID 140 DATA SEQUENCE IQAVLTLYAQ GLXXGVVVDS GDGVTHICPV YEGFSLPHLT RRLDIAGRDI DATA SEQUENCE TRYLIKLLLL RGYAFNHSAD FETVRMIKEK LCYVGYNIEQ EQKLALETTV DATA SEQUENCE LVESYTLPDG RIIKVGGERF EAPEALFQPH LINVEGVGVA ELLFNTIQAA DATA SEQUENCE DIDTRSEFYK HIVLSGGSTM YPGLPSRLER ELKQLYLERV LKGDVEKLSK DATA SEQUENCE FKI 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 140 I HA 0.000 nan 4.170 nan 0.000 0.288 140 I C 0.000 176.106 176.117 -0.019 0.000 1.063 140 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 140 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 141 Q N 2.835 122.626 119.800 -0.015 0.000 2.297 141 Q HA 0.111 4.452 4.340 0.002 0.000 0.208 141 Q C 2.342 178.340 176.000 -0.004 0.000 0.981 141 Q CA 2.846 58.647 55.803 -0.003 0.000 0.876 141 Q CB -0.542 28.199 28.738 0.005 0.000 0.921 141 Q HN 2.653 nan 8.270 nan 0.000 0.446 142 A N 0.711 123.521 122.820 -0.017 0.000 1.841 142 A HA 0.128 4.449 4.320 0.002 0.000 0.216 142 A C 2.704 180.284 177.584 -0.006 0.000 1.199 142 A CA 2.951 54.977 52.037 -0.018 0.000 0.621 142 A CB -1.187 17.786 19.000 -0.046 0.000 0.835 142 A HN 1.293 nan 8.150 nan 0.000 0.445 143 V N -0.241 119.667 119.914 -0.010 0.000 2.332 143 V HA -0.026 4.095 4.120 0.002 0.000 0.248 143 V C 3.057 179.155 176.094 0.007 0.000 1.055 143 V CA 3.819 66.119 62.300 0.001 0.000 1.038 143 V CB -1.563 30.259 31.823 -0.003 0.000 0.651 143 V HN 0.879 nan 8.190 nan 0.000 0.450 144 L N -0.501 120.725 121.223 0.004 0.000 1.989 144 L HA -0.047 4.294 4.340 0.002 0.000 0.211 144 L C 2.949 179.827 176.870 0.013 0.000 1.071 144 L CA 4.307 59.152 54.840 0.008 0.000 0.749 144 L CB -2.205 39.857 42.059 0.005 0.000 0.890 144 L HN 0.726 nan 8.230 nan 0.000 0.431 145 T N -0.752 113.811 114.554 0.014 0.000 2.607 145 T HA -0.045 4.306 4.350 0.002 0.000 0.267 145 T C 2.473 177.190 174.700 0.028 0.000 1.049 145 T CA 3.974 66.087 62.100 0.020 0.000 1.162 145 T CB -1.049 67.832 68.868 0.021 0.000 0.863 145 T HN 1.405 nan 8.240 nan 0.000 0.424 146 L N 0.520 121.761 121.223 0.030 0.000 2.043 146 L HA 0.158 4.499 4.340 0.002 0.000 0.212 146 L C 3.055 179.948 176.870 0.037 0.000 1.075 146 L CA 3.391 58.256 54.840 0.042 0.000 0.752 146 L CB -2.525 39.560 42.059 0.042 0.000 0.891 146 L HN 0.896 nan 8.230 nan 0.000 0.432 147 Y N -1.562 118.753 120.300 0.026 0.000 2.049 147 Y HA -0.028 4.523 4.550 0.002 0.000 0.277 147 Y C 3.150 179.065 175.900 0.024 0.000 1.143 147 Y CA 2.864 60.977 58.100 0.022 0.000 1.115 147 Y CB -1.564 36.905 38.460 0.016 0.000 0.975 147 Y HN 0.781 nan 8.280 nan 0.000 0.487 148 A N -0.274 122.559 122.820 0.022 0.000 2.054 148 A HA -0.120 4.201 4.320 0.002 0.000 0.223 148 A C 1.887 179.487 177.584 0.026 0.000 1.169 148 A CA 2.798 54.847 52.037 0.021 0.000 0.655 148 A CB -1.356 17.656 19.000 0.019 0.000 0.812 148 A HN 1.584 nan 8.150 nan 0.000 0.462 149 Q N -0.762 119.058 119.800 0.034 0.000 2.296 149 Q HA 0.462 4.803 4.340 0.002 0.000 0.273 149 Q C 1.026 177.055 176.000 0.048 0.000 0.900 149 Q CA 0.758 56.587 55.803 0.043 0.000 0.993 149 Q CB -1.393 27.377 28.738 0.055 0.000 1.132 149 Q HN 2.130 nan 8.270 nan 0.000 0.439 150 G N -1.106 107.715 108.800 0.036 0.000 2.247 150 G HA2 0.270 4.231 3.960 0.002 0.000 0.260 150 G HA3 0.270 4.231 3.960 0.002 0.000 0.260 150 G C 0.197 175.120 174.900 0.039 0.000 0.852 150 G CA 0.703 45.823 45.100 0.033 0.000 1.281 150 G HN 1.914 nan 8.290 nan 0.000 0.378 155 V N 0.887 120.811 119.914 0.016 0.000 2.448 155 V HA 0.617 4.738 4.120 0.002 0.000 0.295 155 V C -0.118 175.960 176.094 -0.026 0.000 1.025 155 V CA -0.669 61.541 62.300 -0.149 0.000 0.859 155 V CB 1.298 32.978 31.823 -0.238 0.000 0.988 155 V HN 0.560 nan 8.190 nan 0.000 0.431 156 V N 5.484 125.375 119.914 -0.039 0.000 2.439 156 V HA 0.376 4.497 4.120 0.002 0.000 0.282 156 V C -0.026 176.073 176.094 0.009 0.000 1.039 156 V CA -0.443 61.860 62.300 0.004 0.000 0.913 156 V CB 1.883 33.708 31.823 0.004 0.000 0.983 156 V HN 0.640 nan 8.190 nan 0.000 0.460 157 V N 4.316 124.250 119.914 0.032 0.000 2.257 157 V HA 0.321 4.442 4.120 0.002 0.000 0.269 157 V C -0.116 176.001 176.094 0.040 0.000 1.040 157 V CA -0.473 61.850 62.300 0.037 0.000 0.813 157 V CB 1.037 32.888 31.823 0.046 0.000 1.065 157 V HN 0.860 nan 8.190 nan 0.000 0.457 158 D N 2.791 123.222 120.400 0.052 0.000 2.274 158 D HA 0.375 5.016 4.640 0.002 0.000 0.239 158 D C -0.631 175.684 176.300 0.025 0.000 1.104 158 D CA 0.206 54.234 54.000 0.047 0.000 0.840 158 D CB 1.985 42.829 40.800 0.072 0.000 1.100 158 D HN 0.458 nan 8.370 nan 0.000 0.477 159 S N 2.102 117.804 115.700 0.002 0.000 2.647 159 S HA 0.737 5.208 4.470 0.002 0.000 0.300 159 S C -0.158 174.429 174.600 -0.022 0.000 1.129 159 S CA -0.523 57.664 58.200 -0.022 0.000 1.029 159 S CB 1.164 64.356 63.200 -0.013 0.000 1.007 159 S HN 0.572 nan 8.310 nan 0.000 0.484 160 G N 2.840 111.624 108.800 -0.027 0.000 3.251 160 G HA2 0.420 4.381 3.960 0.002 0.000 0.248 160 G HA3 0.420 4.381 3.960 0.002 0.000 0.248 160 G C -0.322 174.575 174.900 -0.005 0.000 1.320 160 G CA -0.530 44.560 45.100 -0.016 0.000 0.982 160 G HN 0.563 nan 8.290 nan 0.000 0.575 161 D N -0.299 120.108 120.400 0.011 0.000 2.097 161 D HA -0.000 4.641 4.640 0.002 0.000 0.197 161 D C 2.476 178.789 176.300 0.020 0.000 0.984 161 D CA 1.763 55.786 54.000 0.038 0.000 0.826 161 D CB -0.373 40.461 40.800 0.056 0.000 0.973 161 D HN 0.404 nan 8.370 nan 0.000 0.460 162 G N -0.256 108.543 108.800 -0.003 0.000 2.453 162 G HA2 0.037 3.998 3.960 0.002 0.000 0.215 162 G HA3 0.037 3.998 3.960 0.002 0.000 0.215 162 G C 0.555 175.419 174.900 -0.060 0.000 1.201 162 G CA 1.023 46.109 45.100 -0.023 0.000 0.784 162 G HN 0.312 nan 8.290 nan 0.000 0.545 163 V N -2.013 117.836 119.914 -0.109 0.000 3.282 163 V HA 0.573 4.694 4.120 0.002 0.000 0.295 163 V C -1.246 174.690 176.094 -0.263 0.000 1.451 163 V CA -0.678 61.505 62.300 -0.196 0.000 1.062 163 V CB 1.891 33.545 31.823 -0.281 0.000 1.128 163 V HN 0.188 nan 8.190 nan 0.000 0.456 164 T N 2.379 116.769 114.554 -0.273 0.000 2.867 164 T HA 0.684 5.035 4.350 0.002 0.000 0.282 164 T C -1.180 173.360 174.700 -0.267 0.000 1.000 164 T CA -0.052 61.927 62.100 -0.203 0.000 1.042 164 T CB 0.624 69.426 68.868 -0.110 0.000 0.973 164 T HN 0.753 nan 8.240 nan 0.000 0.465 165 H N 1.003 120.058 119.070 -0.025 0.000 2.759 165 H HA 0.466 5.023 4.556 0.001 0.000 0.354 165 H C -0.620 174.686 175.328 -0.038 0.000 1.074 165 H CA -0.794 55.235 56.048 -0.031 0.000 1.226 165 H CB 1.510 31.255 29.762 -0.029 0.000 1.648 165 H HN 0.413 nan 8.280 nan 0.000 0.529 166 I N 4.232 124.855 120.570 0.089 0.000 2.412 166 I HA 0.193 4.364 4.170 0.002 0.000 0.279 166 I C -0.498 175.584 176.117 -0.058 0.000 1.063 166 I CA -0.499 60.802 61.300 0.002 0.000 1.193 166 I CB 0.213 38.202 38.000 -0.017 0.000 1.370 166 I HN 0.522 nan 8.210 nan 0.000 0.479 167 C N 5.475 124.730 119.300 -0.075 0.000 2.251 167 C HA 0.535 4.996 4.460 0.002 0.000 0.323 167 C C -2.290 172.593 174.990 -0.178 0.000 1.241 167 C CA -2.139 56.801 59.018 -0.129 0.000 1.601 167 C CB 0.033 27.705 27.740 -0.115 0.000 2.251 167 C HN 0.372 nan 8.230 nan 0.000 0.488 168 P HA 0.511 nan 4.420 nan 0.000 0.276 168 P C -0.783 176.419 177.300 -0.163 0.000 1.244 168 P CA -0.227 62.619 63.100 -0.423 0.000 0.801 168 P CB 0.788 32.099 31.700 -0.648 0.000 1.006 169 V N 0.393 120.313 119.914 0.010 0.000 2.567 169 V HA 0.476 4.597 4.120 0.002 0.000 0.298 169 V C -0.298 175.952 176.094 0.261 0.000 1.047 169 V CA -0.556 61.810 62.300 0.112 0.000 0.880 169 V CB 0.970 32.829 31.823 0.061 0.000 1.009 169 V HN 0.521 nan 8.190 nan 0.000 0.429 170 Y N 0.878 121.285 120.300 0.177 0.000 2.326 170 Y HA 0.640 5.191 4.550 0.002 0.000 0.337 170 Y C 0.961 176.882 175.900 0.035 0.000 1.023 170 Y CA -0.621 57.541 58.100 0.104 0.000 1.143 170 Y CB 0.541 39.051 38.460 0.084 0.000 1.183 170 Y HN 1.476 nan 8.280 nan 0.000 0.485 171 E N 1.719 121.916 120.200 -0.005 0.000 1.948 171 E HA 0.078 4.429 4.350 0.002 0.000 0.176 171 E C 1.967 178.566 176.600 -0.002 0.000 1.347 171 E CA 1.763 58.152 56.400 -0.018 0.000 0.652 171 E CB -1.924 27.756 29.700 -0.033 0.000 1.039 171 E HN 3.033 nan 8.360 nan 0.000 0.304 172 G N -3.170 105.635 108.800 0.009 0.000 2.376 172 G HA2 0.387 4.348 3.960 0.002 0.000 0.208 172 G HA3 0.387 4.348 3.960 0.002 0.000 0.208 172 G C 0.566 175.475 174.900 0.014 0.000 1.032 172 G CA 0.756 45.862 45.100 0.010 0.000 0.641 172 G HN 2.086 nan 8.290 nan 0.000 0.503 173 F N 2.011 121.973 119.950 0.020 0.000 2.551 173 F HA 0.898 5.426 4.527 0.002 0.000 0.316 173 F C 0.951 176.766 175.800 0.024 0.000 1.089 173 F CA 0.086 58.096 58.000 0.018 0.000 0.915 173 F CB 1.170 40.180 39.000 0.017 0.000 1.186 173 F HN 1.099 nan 8.300 nan 0.000 0.456 174 S N 0.939 116.641 115.700 0.004 0.000 2.534 174 S HA 0.600 5.071 4.470 0.002 0.000 0.241 174 S C -0.069 174.515 174.600 -0.028 0.000 1.334 174 S CA 0.949 59.138 58.200 -0.018 0.000 0.978 174 S CB 0.172 63.341 63.200 -0.052 0.000 0.925 174 S HN 2.151 nan 8.310 nan 0.000 0.522 175 L N -5.486 115.670 121.223 -0.113 0.000 2.691 175 L HA 0.375 4.716 4.340 0.002 0.000 0.239 175 L C -2.833 173.770 176.870 -0.444 0.000 1.062 175 L CA -1.409 53.291 54.840 -0.235 0.000 1.002 175 L CB 0.610 42.506 42.059 -0.272 0.000 1.232 175 L HN 0.280 nan 8.230 nan 0.000 0.542 176 P HA -0.285 nan 4.420 nan 0.000 0.222 176 P C 1.357 178.560 177.300 -0.163 0.000 1.159 176 P CA 2.834 65.847 63.100 -0.145 0.000 0.920 176 P CB -0.122 31.557 31.700 -0.034 0.000 0.793 177 H N -2.017 117.041 119.070 -0.019 0.000 2.472 177 H HA -0.130 4.427 4.556 0.002 0.000 0.296 177 H C 1.716 177.031 175.328 -0.021 0.000 1.120 177 H CA 1.178 57.217 56.048 -0.016 0.000 1.250 177 H CB -1.421 28.336 29.762 -0.009 0.000 1.366 177 H HN 0.190 nan 8.280 nan 0.000 0.524 178 L N 0.165 121.203 121.223 -0.309 0.000 2.408 178 L HA 0.092 4.433 4.340 0.002 0.000 0.215 178 L C 0.549 177.333 176.870 -0.144 0.000 1.081 178 L CA 0.084 54.823 54.840 -0.167 0.000 0.840 178 L CB 0.016 41.952 42.059 -0.205 0.000 1.002 178 L HN 0.205 nan 8.230 nan 0.000 0.468 179 T N 1.532 115.984 114.554 -0.170 0.000 2.934 179 T HA 0.053 4.404 4.350 0.002 0.000 0.321 179 T C 0.250 174.910 174.700 -0.068 0.000 1.080 179 T CA 0.596 62.619 62.100 -0.129 0.000 1.132 179 T CB 0.507 69.287 68.868 -0.148 0.000 1.039 179 T HN 0.234 nan 8.240 nan 0.000 0.543 180 R N 0.793 121.276 120.500 -0.028 0.000 2.831 180 R HA 0.639 4.980 4.340 0.002 0.000 0.266 180 R C -0.692 175.672 176.300 0.107 0.000 1.051 180 R CA -1.050 55.062 56.100 0.021 0.000 0.943 180 R CB 1.909 32.210 30.300 0.001 0.000 1.228 180 R HN 0.483 nan 8.270 nan 0.000 0.467 181 R N 0.797 121.349 120.500 0.087 0.000 2.686 181 R HA 0.488 4.829 4.340 0.002 0.000 0.283 181 R C -1.224 175.075 176.300 -0.001 0.000 0.978 181 R CA -0.858 55.289 56.100 0.078 0.000 0.897 181 R CB 2.014 32.366 30.300 0.086 0.000 1.192 181 R HN 0.312 nan 8.270 nan 0.000 0.457 182 L N 2.065 123.259 121.223 -0.048 0.000 2.329 182 L HA 0.314 4.655 4.340 0.002 0.000 0.279 182 L C -0.285 176.541 176.870 -0.073 0.000 1.014 182 L CA -0.593 54.212 54.840 -0.057 0.000 0.814 182 L CB 1.894 43.911 42.059 -0.071 0.000 1.257 182 L HN 0.601 nan 8.230 nan 0.000 0.424 183 D N 5.334 125.700 120.400 -0.057 0.000 2.663 183 D HA 0.271 4.912 4.640 0.002 0.000 0.243 183 D C -0.321 175.945 176.300 -0.057 0.000 1.218 183 D CA 0.659 54.627 54.000 -0.054 0.000 0.846 183 D CB -0.164 40.613 40.800 -0.038 0.000 1.014 183 D HN 0.240 nan 8.370 nan 0.000 0.476 184 I N 0.383 120.913 120.570 -0.067 0.000 2.571 184 I HA 0.504 4.675 4.170 0.002 0.000 0.286 184 I C -0.276 175.813 176.117 -0.047 0.000 1.134 184 I CA -0.696 60.569 61.300 -0.058 0.000 1.052 184 I CB 1.858 39.810 38.000 -0.080 0.000 1.237 184 I HN -0.126 nan 8.210 nan 0.000 0.435 185 A N 3.914 126.725 122.820 -0.016 0.000 2.539 185 A HA 0.846 5.167 4.320 0.002 0.000 0.272 185 A C 1.080 178.698 177.584 0.057 0.000 1.286 185 A CA 0.060 52.100 52.037 0.005 0.000 0.792 185 A CB 0.299 19.287 19.000 -0.019 0.000 1.355 185 A HN 0.733 nan 8.150 nan 0.000 0.472 186 G N -0.154 108.688 108.800 0.070 0.000 2.529 186 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 186 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 186 G C 1.323 176.302 174.900 0.131 0.000 1.177 186 G CA 1.301 46.464 45.100 0.105 0.000 0.773 186 G HN 0.726 nan 8.290 nan 0.000 0.573 187 R N 0.419 121.016 120.500 0.162 0.000 2.170 187 R HA -0.071 4.270 4.340 0.002 0.000 0.242 187 R C 2.073 178.531 176.300 0.263 0.000 1.145 187 R CA 1.401 57.681 56.100 0.299 0.000 0.984 187 R CB -0.230 30.206 30.300 0.226 0.000 0.869 187 R HN 0.398 nan 8.270 nan 0.000 0.455 188 D N 0.623 121.112 120.400 0.147 0.000 2.120 188 D HA -0.077 4.564 4.640 0.002 0.000 0.202 188 D C 2.018 178.398 176.300 0.133 0.000 0.972 188 D CA 0.995 55.065 54.000 0.118 0.000 0.837 188 D CB -0.116 40.710 40.800 0.044 0.000 0.989 188 D HN 0.205 nan 8.370 nan 0.000 0.469 189 I N 1.297 121.935 120.570 0.114 0.000 2.208 189 I HA -0.247 3.924 4.170 0.002 0.000 0.245 189 I C 2.434 178.590 176.117 0.065 0.000 1.097 189 I CA 1.053 62.423 61.300 0.116 0.000 1.363 189 I CB -0.490 37.576 38.000 0.109 0.000 1.051 189 I HN -0.039 nan 8.210 nan 0.000 0.413 190 T N 0.300 114.859 114.554 0.009 0.000 2.684 190 T HA -0.243 4.108 4.350 0.002 0.000 0.267 190 T C 2.043 176.660 174.700 -0.137 0.000 1.036 190 T CA 1.525 63.512 62.100 -0.188 0.000 1.148 190 T CB -0.318 68.276 68.868 -0.457 0.000 0.863 190 T HN 0.307 nan 8.240 nan 0.000 0.436 191 R N -0.523 120.032 120.500 0.091 0.000 2.091 191 R HA -0.152 4.189 4.340 0.002 0.000 0.238 191 R C 2.332 178.763 176.300 0.218 0.000 1.136 191 R CA 1.457 57.706 56.100 0.248 0.000 0.959 191 R CB -0.440 30.064 30.300 0.341 0.000 0.856 191 R HN 0.416 nan 8.270 nan 0.000 0.437 192 Y N 0.888 121.205 120.300 0.029 0.000 2.293 192 Y HA -0.174 4.377 4.550 0.001 0.000 0.291 192 Y C 1.813 177.686 175.900 -0.044 0.000 1.137 192 Y CA 1.049 59.148 58.100 -0.002 0.000 1.202 192 Y CB -0.373 38.069 38.460 -0.031 0.000 0.990 192 Y HN 0.126 nan 8.280 nan 0.000 0.537 193 L N 0.162 121.300 121.223 -0.142 0.000 2.056 193 L HA -0.170 4.171 4.340 0.002 0.000 0.207 193 L C 2.292 179.042 176.870 -0.200 0.000 1.078 193 L CA 1.620 56.301 54.840 -0.265 0.000 0.749 193 L CB -0.912 40.999 42.059 -0.247 0.000 0.901 193 L HN 0.263 nan 8.230 nan 0.000 0.433 194 I N -0.160 120.320 120.570 -0.151 0.000 2.113 194 I HA -0.414 3.757 4.170 0.002 0.000 0.242 194 I C 2.622 178.719 176.117 -0.033 0.000 1.064 194 I CA 2.110 63.342 61.300 -0.113 0.000 1.320 194 I CB -0.486 37.389 38.000 -0.210 0.000 1.028 194 I HN 0.377 nan 8.210 nan 0.000 0.406 195 K N 1.448 121.850 120.400 0.004 0.000 2.026 195 K HA -0.183 4.138 4.320 0.002 0.000 0.208 195 K C 2.183 178.758 176.600 -0.040 0.000 1.048 195 K CA 1.449 57.761 56.287 0.042 0.000 0.929 195 K CB -0.166 32.417 32.500 0.138 0.000 0.713 195 K HN 0.277 nan 8.250 nan 0.000 0.439 196 L N 1.066 122.182 121.223 -0.177 0.000 2.083 196 L HA -0.170 4.171 4.340 0.002 0.000 0.209 196 L C 2.395 179.211 176.870 -0.090 0.000 1.083 196 L CA 0.942 55.650 54.840 -0.220 0.000 0.752 196 L CB -0.297 41.505 42.059 -0.428 0.000 0.899 196 L HN 0.252 nan 8.230 nan 0.000 0.433 197 L N -0.911 120.299 121.223 -0.022 0.000 2.291 197 L HA -0.185 4.156 4.340 0.002 0.000 0.214 197 L C 2.396 179.348 176.870 0.136 0.000 1.120 197 L CA 0.288 55.212 54.840 0.140 0.000 0.799 197 L CB -0.202 42.019 42.059 0.270 0.000 0.925 197 L HN 0.265 nan 8.230 nan 0.000 0.446 198 L N -0.071 121.186 121.223 0.057 0.000 2.044 198 L HA -0.151 4.190 4.340 0.002 0.000 0.205 198 L C 2.224 179.075 176.870 -0.032 0.000 1.075 198 L CA 1.679 56.526 54.840 0.012 0.000 0.747 198 L CB -0.337 41.735 42.059 0.022 0.000 0.903 198 L HN 0.100 nan 8.230 nan 0.000 0.435 199 L N -0.698 120.508 121.223 -0.028 0.000 2.353 199 L HA -0.142 4.199 4.340 0.002 0.000 0.220 199 L C 2.293 179.122 176.870 -0.069 0.000 1.133 199 L CA 0.584 55.399 54.840 -0.043 0.000 0.798 199 L CB -0.599 41.439 42.059 -0.036 0.000 0.922 199 L HN 0.265 nan 8.230 nan 0.000 0.445 200 R N -0.030 120.427 120.500 -0.072 0.000 2.300 200 R HA 0.095 4.436 4.340 0.002 0.000 0.199 200 R C 1.237 177.340 176.300 -0.328 0.000 0.920 200 R CA 0.835 56.868 56.100 -0.113 0.000 1.046 200 R CB 0.523 30.833 30.300 0.017 0.000 0.984 200 R HN 0.451 nan 8.270 nan 0.000 0.493 201 G N -0.060 108.535 108.800 -0.342 0.000 2.175 201 G HA2 -0.220 3.741 3.960 0.002 0.000 0.182 201 G HA3 -0.220 3.741 3.960 0.002 0.000 0.182 201 G C -0.599 173.928 174.900 -0.621 0.000 1.003 201 G CA -0.486 44.318 45.100 -0.493 0.000 0.666 201 G HN 0.218 nan 8.290 nan 0.000 0.506 202 Y N 0.647 120.861 120.300 -0.142 0.000 2.328 202 Y HA 0.698 5.249 4.550 0.002 0.000 0.333 202 Y C 0.396 176.066 175.900 -0.384 0.000 0.958 202 Y CA -0.854 57.055 58.100 -0.319 0.000 1.167 202 Y CB 2.005 40.284 38.460 -0.303 0.000 1.151 202 Y HN 0.460 nan 8.280 nan 0.000 0.470 203 A N 4.853 127.492 122.820 -0.301 0.000 2.444 203 A HA 0.651 4.972 4.320 0.002 0.000 0.332 203 A C -1.250 176.158 177.584 -0.293 0.000 1.430 203 A CA -0.406 51.505 52.037 -0.210 0.000 0.975 203 A CB -0.633 18.298 19.000 -0.114 0.000 1.147 203 A HN 0.566 nan 8.150 nan 0.000 0.524 204 F N 1.313 121.246 119.950 -0.027 0.000 2.408 204 F HA 0.295 4.822 4.527 0.001 0.000 0.344 204 F C 0.770 176.523 175.800 -0.078 0.000 1.112 204 F CA -0.617 57.351 58.000 -0.054 0.000 1.096 204 F CB 1.308 40.248 39.000 -0.100 0.000 1.129 204 F HN 0.658 nan 8.300 nan 0.000 0.486 205 N N 2.466 121.261 118.700 0.158 0.000 2.420 205 N HA -0.010 4.731 4.740 0.002 0.000 0.262 205 N C 1.302 176.900 175.510 0.147 0.000 1.144 205 N CA 0.161 53.287 53.050 0.128 0.000 0.952 205 N CB 0.273 38.834 38.487 0.122 0.000 1.081 205 N HN 0.516 nan 8.380 nan 0.000 0.480 206 H N 1.673 120.840 119.070 0.162 0.000 2.400 206 H HA -0.162 4.395 4.556 0.001 0.000 0.295 206 H C 1.032 176.483 175.328 0.205 0.000 1.118 206 H CA 1.910 58.077 56.048 0.198 0.000 1.256 206 H CB 0.297 30.147 29.762 0.147 0.000 1.365 206 H HN 0.531 nan 8.280 nan 0.000 0.502 207 S N -0.118 115.726 115.700 0.240 0.000 2.370 207 S HA 0.096 4.567 4.470 0.002 0.000 0.214 207 S C 2.500 177.189 174.600 0.148 0.000 1.033 207 S CA 0.459 58.748 58.200 0.148 0.000 0.941 207 S CB -0.296 62.959 63.200 0.091 0.000 0.886 207 S HN 0.494 nan 8.310 nan 0.000 0.521 208 A N 1.981 124.878 122.820 0.128 0.000 1.917 208 A HA -0.162 4.159 4.320 0.002 0.000 0.219 208 A C 1.369 179.029 177.584 0.127 0.000 1.182 208 A CA 1.791 53.895 52.037 0.113 0.000 0.633 208 A CB -0.490 18.569 19.000 0.099 0.000 0.819 208 A HN 0.422 nan 8.150 nan 0.000 0.448 209 D N -2.209 118.279 120.400 0.147 0.000 2.363 209 D HA 0.140 4.781 4.640 0.002 0.000 0.214 209 D C 1.002 177.323 176.300 0.034 0.000 1.093 209 D CA -0.223 53.840 54.000 0.105 0.000 0.837 209 D CB -0.031 40.878 40.800 0.182 0.000 0.948 209 D HN 0.411 nan 8.370 nan 0.000 0.507 210 F N 2.497 122.434 119.950 -0.022 0.000 2.069 210 F HA -0.230 4.298 4.527 0.001 0.000 0.298 210 F C 2.226 177.987 175.800 -0.064 0.000 1.113 210 F CA 1.526 59.502 58.000 -0.040 0.000 1.214 210 F CB 0.350 39.356 39.000 0.009 0.000 0.978 210 F HN -0.182 nan 8.300 nan 0.000 0.474 211 E N -0.343 119.947 120.200 0.150 0.000 2.085 211 E HA -0.177 4.174 4.350 0.002 0.000 0.194 211 E C 2.269 178.825 176.600 -0.073 0.000 0.994 211 E CA 1.835 58.267 56.400 0.054 0.000 0.801 211 E CB -0.970 28.782 29.700 0.087 0.000 0.743 211 E HN 0.389 nan 8.360 nan 0.000 0.453 212 T N 1.126 115.622 114.554 -0.096 0.000 2.708 212 T HA -0.091 4.260 4.350 0.002 0.000 0.266 212 T C 2.119 176.607 174.700 -0.354 0.000 1.037 212 T CA 1.346 63.355 62.100 -0.151 0.000 1.146 212 T CB -0.216 68.582 68.868 -0.116 0.000 0.865 212 T HN -0.016 nan 8.240 nan 0.000 0.435 213 V N 1.652 121.258 119.914 -0.512 0.000 2.594 213 V HA -0.141 3.980 4.120 0.002 0.000 0.253 213 V C 2.516 178.309 176.094 -0.502 0.000 1.069 213 V CA 1.567 63.477 62.300 -0.651 0.000 1.082 213 V CB -0.705 30.702 31.823 -0.693 0.000 0.680 213 V HN 0.377 nan 8.190 nan 0.000 0.469 214 R N 0.018 120.256 120.500 -0.437 0.000 2.075 214 R HA -0.129 4.212 4.340 0.002 0.000 0.232 214 R C 2.272 178.458 176.300 -0.189 0.000 1.126 214 R CA 1.722 57.635 56.100 -0.312 0.000 0.963 214 R CB -0.205 29.957 30.300 -0.231 0.000 0.858 214 R HN 0.423 nan 8.270 nan 0.000 0.435 215 M N 0.102 119.607 119.600 -0.158 0.000 2.175 215 M HA -0.113 4.368 4.480 0.002 0.000 0.264 215 M C 2.201 178.434 176.300 -0.112 0.000 1.063 215 M CA 1.390 56.656 55.300 -0.056 0.000 1.119 215 M CB -0.152 32.479 32.600 0.051 0.000 1.377 215 M HN 0.184 nan 8.290 nan 0.000 0.415 216 I N 0.341 120.665 120.570 -0.411 0.000 2.179 216 I HA -0.328 3.843 4.170 0.002 0.000 0.242 216 I C 2.668 178.609 176.117 -0.294 0.000 1.088 216 I CA 1.420 62.313 61.300 -0.679 0.000 1.357 216 I CB -0.494 36.959 38.000 -0.912 0.000 1.051 216 I HN 0.323 nan 8.210 nan 0.000 0.409 217 K N 1.275 121.533 120.400 -0.237 0.000 2.026 217 K HA -0.234 4.087 4.320 0.002 0.000 0.208 217 K C 1.969 178.589 176.600 0.033 0.000 1.048 217 K CA 1.767 57.996 56.287 -0.096 0.000 0.929 217 K CB -0.106 32.340 32.500 -0.091 0.000 0.713 217 K HN 0.297 nan 8.250 nan 0.000 0.439 218 E N 0.316 120.523 120.200 0.012 0.000 2.118 218 E HA -0.218 4.133 4.350 0.002 0.000 0.195 218 E C 2.049 178.691 176.600 0.070 0.000 0.992 218 E CA 1.398 57.824 56.400 0.044 0.000 0.804 218 E CB 0.070 29.773 29.700 0.006 0.000 0.741 218 E HN 0.273 nan 8.360 nan 0.000 0.458 219 K N -0.095 120.346 120.400 0.068 0.000 2.137 219 K HA -0.073 4.248 4.320 0.002 0.000 0.202 219 K C 1.467 178.135 176.600 0.113 0.000 1.052 219 K CA 0.564 56.910 56.287 0.099 0.000 0.961 219 K CB 0.329 32.921 32.500 0.153 0.000 0.741 219 K HN 0.005 nan 8.250 nan 0.000 0.452 220 L N 0.492 121.774 121.223 0.098 0.000 2.537 220 L HA 0.184 4.525 4.340 0.002 0.000 0.224 220 L C 0.430 177.415 176.870 0.192 0.000 1.065 220 L CA 0.281 55.195 54.840 0.122 0.000 0.860 220 L CB -0.050 42.049 42.059 0.067 0.000 1.086 220 L HN 0.120 nan 8.230 nan 0.000 0.482 221 C N 0.507 119.903 119.300 0.160 0.000 2.657 221 C HA 0.435 4.896 4.460 0.002 0.000 0.404 221 C C 0.161 175.344 174.990 0.320 0.000 1.291 221 C CA -0.448 58.654 59.018 0.141 0.000 2.218 221 C CB -0.629 27.108 27.740 -0.004 0.000 2.687 221 C HN 0.481 nan 8.230 nan 0.000 0.634 222 Y N -1.437 118.898 120.300 0.059 0.000 2.689 222 Y HA 0.680 5.230 4.550 0.001 0.000 0.333 222 Y C -1.197 174.740 175.900 0.061 0.000 1.208 222 Y CA -1.442 56.729 58.100 0.118 0.000 1.055 222 Y CB 0.245 38.785 38.460 0.134 0.000 1.304 222 Y HN 0.284 nan 8.280 nan 0.000 0.455 223 V N 2.413 122.457 119.914 0.216 0.000 2.432 223 V HA 0.626 4.747 4.120 0.002 0.000 0.275 223 V C 0.734 176.918 176.094 0.149 0.000 1.043 223 V CA -0.049 62.317 62.300 0.110 0.000 0.925 223 V CB 0.908 32.870 31.823 0.233 0.000 0.985 223 V HN 1.062 nan 8.190 nan 0.000 0.466 224 G N 2.313 111.113 108.800 -0.001 0.000 2.432 224 G HA2 0.206 4.167 3.960 0.002 0.000 0.257 224 G HA3 0.206 4.167 3.960 0.002 0.000 0.257 224 G C 0.015 174.911 174.900 -0.008 0.000 1.238 224 G CA -0.022 45.072 45.100 -0.010 0.000 0.838 224 G HN 0.769 nan 8.290 nan 0.000 0.547 225 Y N 2.107 122.352 120.300 -0.092 0.000 2.201 225 Y HA 0.133 4.684 4.550 0.001 0.000 0.292 225 Y C 1.044 176.861 175.900 -0.139 0.000 1.119 225 Y CA 0.971 59.004 58.100 -0.112 0.000 1.127 225 Y CB 0.601 39.022 38.460 -0.066 0.000 1.019 225 Y HN 0.466 nan 8.280 nan 0.000 0.514 226 N N 1.143 119.820 118.700 -0.037 0.000 2.682 226 N HA 0.142 4.883 4.740 0.002 0.000 0.252 226 N C 0.518 175.956 175.510 -0.121 0.000 1.081 226 N CA -0.047 52.927 53.050 -0.127 0.000 0.844 226 N CB 0.411 38.890 38.487 -0.013 0.000 1.167 226 N HN 0.248 nan 8.380 nan 0.000 0.523 227 I N 1.541 122.032 120.570 -0.132 0.000 2.315 227 I HA -0.258 3.913 4.170 0.002 0.000 0.251 227 I C 2.032 178.110 176.117 -0.064 0.000 1.125 227 I CA 1.158 62.401 61.300 -0.094 0.000 1.392 227 I CB -0.608 37.392 38.000 0.000 0.000 1.065 227 I HN 0.655 nan 8.210 nan 0.000 0.424 228 E N 0.723 120.893 120.200 -0.049 0.000 2.031 228 E HA -0.279 4.072 4.350 0.002 0.000 0.193 228 E C 2.267 178.843 176.600 -0.039 0.000 0.994 228 E CA 1.455 57.840 56.400 -0.024 0.000 0.800 228 E CB -0.078 29.608 29.700 -0.024 0.000 0.752 228 E HN 0.495 nan 8.360 nan 0.000 0.447 229 Q N 0.005 119.771 119.800 -0.057 0.000 2.030 229 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 229 Q C 2.064 177.996 176.000 -0.113 0.000 0.986 229 Q CA 1.632 57.400 55.803 -0.058 0.000 0.843 229 Q CB 0.014 28.732 28.738 -0.033 0.000 0.904 229 Q HN 0.256 nan 8.270 nan 0.000 0.420 230 E N 0.279 120.335 120.200 -0.239 0.000 2.130 230 E HA -0.220 4.131 4.350 0.002 0.000 0.196 230 E C 2.044 178.454 176.600 -0.318 0.000 0.998 230 E CA 1.041 57.135 56.400 -0.510 0.000 0.806 230 E CB -0.151 28.796 29.700 -1.255 0.000 0.738 230 E HN 0.454 nan 8.360 nan 0.000 0.459 231 Q N 0.639 120.387 119.800 -0.088 0.000 2.124 231 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 231 Q C 2.083 178.133 176.000 0.083 0.000 0.977 231 Q CA 1.011 56.897 55.803 0.139 0.000 0.850 231 Q CB -0.216 28.603 28.738 0.135 0.000 0.901 231 Q HN 0.326 nan 8.270 nan 0.000 0.429 232 K N 0.341 120.756 120.400 0.025 0.000 2.147 232 K HA -0.059 4.262 4.320 0.002 0.000 0.205 232 K C 2.264 178.881 176.600 0.030 0.000 1.049 232 K CA 0.650 56.952 56.287 0.025 0.000 0.936 232 K CB -0.072 32.432 32.500 0.007 0.000 0.722 232 K HN 0.143 nan 8.250 nan 0.000 0.446 233 L N 0.400 121.633 121.223 0.017 0.000 2.005 233 L HA -0.180 4.161 4.340 0.002 0.000 0.207 233 L C 2.587 179.504 176.870 0.079 0.000 1.072 233 L CA 1.194 56.053 54.840 0.032 0.000 0.744 233 L CB -0.549 41.516 42.059 0.010 0.000 0.895 233 L HN 0.207 nan 8.230 nan 0.000 0.433 234 A N -0.573 122.330 122.820 0.138 0.000 1.933 234 A HA -0.199 4.122 4.320 0.002 0.000 0.218 234 A C 2.118 179.768 177.584 0.110 0.000 1.175 234 A CA 1.539 53.683 52.037 0.178 0.000 0.628 234 A CB -0.467 18.714 19.000 0.303 0.000 0.814 234 A HN 0.294 nan 8.150 nan 0.000 0.444 235 L N -0.815 120.463 121.223 0.092 0.000 2.127 235 L HA 0.033 4.374 4.340 0.002 0.000 0.203 235 L C 2.146 179.043 176.870 0.045 0.000 1.080 235 L CA 1.925 56.803 54.840 0.062 0.000 0.768 235 L CB -0.409 41.685 42.059 0.057 0.000 0.924 235 L HN 0.453 nan 8.230 nan 0.000 0.444 236 E N -1.810 118.414 120.200 0.041 0.000 2.400 236 E HA 0.043 4.394 4.350 0.002 0.000 0.195 236 E C 0.509 177.126 176.600 0.028 0.000 1.012 236 E CA 0.623 57.040 56.400 0.030 0.000 0.875 236 E CB 0.347 30.061 29.700 0.023 0.000 0.859 236 E HN 0.502 nan 8.360 nan 0.000 0.498 237 T N -2.671 111.905 114.554 0.036 0.000 2.742 237 T HA 0.289 4.640 4.350 0.002 0.000 0.282 237 T C 0.638 175.364 174.700 0.044 0.000 1.025 237 T CA -0.306 61.814 62.100 0.033 0.000 1.020 237 T CB 1.674 70.558 68.868 0.027 0.000 1.317 237 T HN -0.072 nan 8.240 nan 0.000 0.538 238 T N -1.396 113.182 114.554 0.040 0.000 3.145 238 T HA 0.213 4.564 4.350 0.002 0.000 0.281 238 T C 1.795 176.524 174.700 0.048 0.000 1.003 238 T CA 0.405 62.533 62.100 0.047 0.000 0.901 238 T CB -0.496 68.395 68.868 0.039 0.000 1.112 238 T HN 0.919 nan 8.240 nan 0.000 0.535 239 V N -0.651 119.289 119.914 0.043 0.000 2.913 239 V HA 0.081 4.202 4.120 0.002 0.000 0.260 239 V C 1.848 177.973 176.094 0.052 0.000 1.098 239 V CA 0.924 63.246 62.300 0.036 0.000 1.121 239 V CB -1.005 30.829 31.823 0.019 0.000 0.714 239 V HN 0.371 nan 8.190 nan 0.000 0.487 240 L N 0.179 121.455 121.223 0.088 0.000 2.375 240 L HA 0.283 4.624 4.340 0.002 0.000 0.215 240 L C 1.173 178.117 176.870 0.124 0.000 1.108 240 L CA 0.384 55.306 54.840 0.136 0.000 0.830 240 L CB -0.461 41.734 42.059 0.226 0.000 0.959 240 L HN 0.200 nan 8.230 nan 0.000 0.457 241 V N 1.349 121.320 119.914 0.095 0.000 2.599 241 V HA 0.060 4.181 4.120 0.002 0.000 0.300 241 V C 0.322 176.460 176.094 0.074 0.000 1.034 241 V CA 0.011 62.362 62.300 0.084 0.000 1.115 241 V CB 0.272 32.139 31.823 0.072 0.000 0.934 241 V HN 0.211 nan 8.190 nan 0.000 0.485 242 E N 2.419 122.665 120.200 0.077 0.000 2.314 242 E HA 0.456 4.807 4.350 0.002 0.000 0.272 242 E C -1.035 175.612 176.600 0.078 0.000 0.884 242 E CA -0.564 55.879 56.400 0.072 0.000 0.753 242 E CB 2.352 32.101 29.700 0.082 0.000 1.213 242 E HN 0.593 nan 8.360 nan 0.000 0.432 243 S N 1.300 117.041 115.700 0.068 0.000 2.554 243 S HA 0.462 4.933 4.470 0.002 0.000 0.278 243 S C -0.829 173.833 174.600 0.102 0.000 1.242 243 S CA -0.503 57.738 58.200 0.069 0.000 1.051 243 S CB 0.605 63.827 63.200 0.037 0.000 0.986 243 S HN 0.459 nan 8.310 nan 0.000 0.502 244 Y N 1.401 121.677 120.300 -0.041 0.000 2.354 244 Y HA 0.327 4.878 4.550 0.001 0.000 0.330 244 Y C -0.526 175.344 175.900 -0.049 0.000 1.011 244 Y CA -0.562 57.508 58.100 -0.050 0.000 1.099 244 Y CB 1.033 39.449 38.460 -0.074 0.000 1.179 244 Y HN 0.604 nan 8.280 nan 0.000 0.442 245 T N 6.938 121.290 114.554 -0.337 0.000 2.794 245 T HA 0.391 4.742 4.350 0.002 0.000 0.296 245 T C 0.245 174.874 174.700 -0.119 0.000 0.949 245 T CA -0.365 61.629 62.100 -0.175 0.000 1.101 245 T CB 0.224 68.982 68.868 -0.185 0.000 0.905 245 T HN 0.495 nan 8.240 nan 0.000 0.516 246 L N 5.519 126.792 121.223 0.083 0.000 2.466 246 L HA 0.235 4.576 4.340 0.002 0.000 0.257 246 L C -0.635 176.279 176.870 0.072 0.000 1.189 246 L CA -2.090 52.848 54.840 0.164 0.000 0.813 246 L CB 0.435 42.604 42.059 0.184 0.000 1.118 246 L HN 0.410 nan 8.230 nan 0.000 0.471 247 P HA -0.186 nan 4.420 nan 0.000 0.218 247 P C 0.504 177.827 177.300 0.038 0.000 1.148 247 P CA 1.276 64.404 63.100 0.047 0.000 0.822 247 P CB -0.079 31.656 31.700 0.058 0.000 0.784 248 D N -1.460 118.971 120.400 0.053 0.000 2.336 248 D HA 0.091 4.732 4.640 0.002 0.000 0.229 248 D C 1.489 177.807 176.300 0.029 0.000 1.061 248 D CA 0.612 54.636 54.000 0.040 0.000 0.875 248 D CB -0.701 40.128 40.800 0.047 0.000 0.904 248 D HN 0.306 nan 8.370 nan 0.000 0.525 249 G N 0.142 108.955 108.800 0.022 0.000 2.317 249 G HA2 -0.316 3.645 3.960 0.002 0.000 0.227 249 G HA3 -0.316 3.645 3.960 0.002 0.000 0.227 249 G C 0.476 175.386 174.900 0.016 0.000 1.042 249 G CA -0.142 44.964 45.100 0.011 0.000 0.623 249 G HN 0.457 nan 8.290 nan 0.000 0.509 250 R N 0.463 120.983 120.500 0.033 0.000 2.640 250 R HA 0.419 4.760 4.340 0.002 0.000 0.270 250 R C 0.121 176.446 176.300 0.041 0.000 1.024 250 R CA 0.482 56.606 56.100 0.040 0.000 1.085 250 R CB 0.289 30.620 30.300 0.052 0.000 0.963 250 R HN 0.381 nan 8.270 nan 0.000 0.426 251 I N 5.415 126.008 120.570 0.038 0.000 2.355 251 I HA 0.302 4.473 4.170 0.002 0.000 0.288 251 I C 0.446 176.585 176.117 0.036 0.000 0.999 251 I CA -0.584 60.736 61.300 0.033 0.000 1.163 251 I CB 1.124 39.138 38.000 0.024 0.000 1.316 251 I HN 0.514 nan 8.210 nan 0.000 0.454 252 I N 3.406 123.965 120.570 -0.018 0.000 2.822 252 I HA 0.616 4.787 4.170 0.002 0.000 0.312 252 I C -0.730 175.366 176.117 -0.036 0.000 1.011 252 I CA -0.863 60.342 61.300 -0.160 0.000 1.105 252 I CB 1.640 39.177 38.000 -0.772 0.000 1.291 252 I HN 0.316 nan 8.210 nan 0.000 0.474 253 K N 3.328 123.761 120.400 0.055 0.000 2.221 253 K HA 0.666 4.987 4.320 0.002 0.000 0.258 253 K C -1.225 175.435 176.600 0.100 0.000 0.944 253 K CA -0.740 55.608 56.287 0.101 0.000 0.823 253 K CB 2.578 35.163 32.500 0.142 0.000 1.113 253 K HN 0.555 nan 8.250 nan 0.000 0.431 254 V N 1.297 121.252 119.914 0.068 0.000 2.588 254 V HA 0.618 4.739 4.120 0.002 0.000 0.304 254 V C 0.491 176.625 176.094 0.065 0.000 1.042 254 V CA -0.529 61.800 62.300 0.049 0.000 0.877 254 V CB 1.763 33.580 31.823 -0.011 0.000 0.996 254 V HN 1.011 nan 8.190 nan 0.000 0.425 255 G N 2.437 111.271 108.800 0.056 0.000 2.890 255 G HA2 0.437 4.398 3.960 0.002 0.000 0.199 255 G HA3 0.437 4.398 3.960 0.002 0.000 0.199 255 G C 1.231 176.165 174.900 0.056 0.000 1.729 255 G CA 0.545 45.697 45.100 0.086 0.000 0.767 255 G HN 0.932 nan 8.290 nan 0.000 0.804 256 G N 1.439 110.261 108.800 0.036 0.000 2.550 256 G HA2 -0.241 3.719 3.960 0.002 0.000 0.222 256 G HA3 -0.241 3.719 3.960 0.002 0.000 0.222 256 G C 1.382 175.938 174.900 -0.572 0.000 1.113 256 G CA 1.784 46.808 45.100 -0.126 0.000 0.748 256 G HN 0.604 nan 8.290 nan 0.000 0.585 257 E N 0.738 120.729 120.200 -0.348 0.000 2.516 257 E HA -0.029 4.322 4.350 0.002 0.000 0.199 257 E C 2.137 178.507 176.600 -0.383 0.000 1.069 257 E CA 0.209 56.366 56.400 -0.406 0.000 0.876 257 E CB -0.301 29.237 29.700 -0.271 0.000 0.843 257 E HN 0.458 nan 8.360 nan 0.000 0.530 258 R N 0.222 120.552 120.500 -0.282 0.000 2.090 258 R HA -0.032 4.308 4.340 0.002 0.000 0.228 258 R C 2.040 178.116 176.300 -0.374 0.000 1.110 258 R CA 1.787 57.792 56.100 -0.159 0.000 0.973 258 R CB -0.321 30.070 30.300 0.152 0.000 0.869 258 R HN 0.369 nan 8.270 nan 0.000 0.440 259 F N -0.795 118.842 119.950 -0.522 0.000 2.731 259 F HA 0.346 4.874 4.527 0.002 0.000 0.298 259 F C 1.348 176.940 175.800 -0.346 0.000 1.106 259 F CA -0.265 57.307 58.000 -0.712 0.000 1.329 259 F CB -0.012 38.465 39.000 -0.871 0.000 1.100 259 F HN -0.185 nan 8.300 nan 0.000 0.592 260 E N 1.444 121.150 120.200 -0.824 0.000 2.076 260 E HA -0.017 4.334 4.350 0.002 0.000 0.190 260 E C 2.465 178.953 176.600 -0.188 0.000 0.979 260 E CA 0.874 56.985 56.400 -0.481 0.000 0.807 260 E CB -0.216 29.130 29.700 -0.591 0.000 0.761 260 E HN 0.462 nan 8.360 nan 0.000 0.454 261 A N 2.051 124.692 122.820 -0.299 0.000 1.865 261 A HA -0.136 4.185 4.320 0.002 0.000 0.217 261 A C -0.306 177.295 177.584 0.029 0.000 1.191 261 A CA 1.422 53.377 52.037 -0.137 0.000 0.623 261 A CB -1.527 17.329 19.000 -0.241 0.000 0.826 261 A HN 0.134 nan 8.150 nan 0.000 0.444 262 P HA -0.054 nan 4.420 nan 0.000 0.230 262 P C 1.026 178.306 177.300 -0.032 0.000 1.158 262 P CA 1.235 64.174 63.100 -0.268 0.000 0.769 262 P CB 0.080 31.363 31.700 -0.694 0.000 0.807 263 E N 0.447 120.675 120.200 0.047 0.000 2.409 263 E HA -0.116 4.235 4.350 0.002 0.000 0.198 263 E C 1.814 178.475 176.600 0.101 0.000 1.024 263 E CA 0.843 57.338 56.400 0.158 0.000 0.861 263 E CB -0.999 28.774 29.700 0.121 0.000 0.788 263 E HN 0.069 nan 8.360 nan 0.000 0.521 264 A N 0.411 123.236 122.820 0.007 0.000 1.908 264 A HA -0.176 4.145 4.320 0.002 0.000 0.218 264 A C 2.120 179.630 177.584 -0.123 0.000 1.181 264 A CA 1.427 53.378 52.037 -0.145 0.000 0.627 264 A CB -0.731 18.146 19.000 -0.205 0.000 0.818 264 A HN 0.381 nan 8.150 nan 0.000 0.445 265 L N -2.275 118.877 121.223 -0.117 0.000 2.261 265 L HA -0.186 4.154 4.340 0.002 0.000 0.216 265 L C 2.001 178.605 176.870 -0.443 0.000 1.114 265 L CA 1.160 55.832 54.840 -0.280 0.000 0.777 265 L CB -0.405 41.434 42.059 -0.366 0.000 0.910 265 L HN 0.435 nan 8.230 nan 0.000 0.440 266 F N -1.377 118.548 119.950 -0.041 0.000 2.678 266 F HA 0.139 4.667 4.527 0.002 0.000 0.291 266 F C 1.008 176.777 175.800 -0.052 0.000 1.123 266 F CA 0.023 58.006 58.000 -0.029 0.000 1.395 266 F CB 0.383 39.373 39.000 -0.017 0.000 1.121 266 F HN -0.053 nan 8.300 nan 0.000 0.592 267 Q N 0.063 119.874 119.800 0.019 0.000 3.090 267 Q HA 0.196 4.537 4.340 0.002 0.000 0.241 267 Q C -2.126 173.689 176.000 -0.309 0.000 0.958 267 Q CA -1.560 54.161 55.803 -0.138 0.000 0.715 267 Q CB 1.530 30.144 28.738 -0.206 0.000 1.298 267 Q HN -0.033 nan 8.270 nan 0.000 0.468 268 P HA -0.268 nan 4.420 nan 0.000 0.216 268 P C 0.874 178.063 177.300 -0.184 0.000 1.150 268 P CA 1.604 64.606 63.100 -0.164 0.000 0.843 268 P CB 0.106 31.763 31.700 -0.072 0.000 0.787 269 H N -0.960 118.072 119.070 -0.064 0.000 2.457 269 H HA -0.103 4.454 4.556 0.002 0.000 0.297 269 H C 1.702 176.972 175.328 -0.096 0.000 1.092 269 H CA 1.013 57.024 56.048 -0.062 0.000 1.309 269 H CB -1.759 27.984 29.762 -0.032 0.000 1.382 269 H HN 0.081 nan 8.280 nan 0.000 0.535 270 L N 0.530 121.412 121.223 -0.568 0.000 2.189 270 L HA -0.143 4.198 4.340 0.002 0.000 0.214 270 L C 1.701 178.334 176.870 -0.395 0.000 1.097 270 L CA 1.694 56.300 54.840 -0.390 0.000 0.764 270 L CB -0.452 41.308 42.059 -0.498 0.000 0.900 270 L HN 0.585 nan 8.230 nan 0.000 0.436 271 I N -3.886 116.454 120.570 -0.383 0.000 3.816 271 I HA 0.192 4.363 4.170 0.002 0.000 0.334 271 I C 0.645 176.687 176.117 -0.125 0.000 1.551 271 I CA -0.293 60.823 61.300 -0.306 0.000 1.153 271 I CB -0.244 37.550 38.000 -0.344 0.000 1.197 271 I HN 0.266 nan 8.210 nan 0.000 0.439 272 N N 1.222 119.884 118.700 -0.063 0.000 2.735 272 N HA -0.149 4.592 4.740 0.002 0.000 0.248 272 N C -1.097 174.403 175.510 -0.017 0.000 1.083 272 N CA 0.138 53.181 53.050 -0.011 0.000 0.703 272 N CB -0.348 38.135 38.487 -0.007 0.000 1.005 272 N HN 0.355 nan 8.380 nan 0.000 0.550 273 V N 0.961 120.859 119.914 -0.026 0.000 2.495 273 V HA 0.357 4.478 4.120 0.002 0.000 0.298 273 V C 0.190 176.283 176.094 -0.001 0.000 1.031 273 V CA -0.659 61.626 62.300 -0.025 0.000 0.871 273 V CB 1.759 33.551 31.823 -0.051 0.000 0.988 273 V HN 0.154 nan 8.190 nan 0.000 0.432 274 E N 2.213 122.415 120.200 0.004 0.000 2.301 274 E HA 0.750 5.101 4.350 0.002 0.000 0.275 274 E C 0.338 176.944 176.600 0.009 0.000 1.030 274 E CA 0.776 57.186 56.400 0.016 0.000 0.852 274 E CB 1.570 31.278 29.700 0.013 0.000 1.060 274 E HN 0.956 nan 8.360 nan 0.000 0.401 275 G N 1.043 109.854 108.800 0.020 0.000 2.404 275 G HA2 0.129 4.090 3.960 0.002 0.000 0.253 275 G HA3 0.129 4.090 3.960 0.002 0.000 0.253 275 G C -0.241 174.676 174.900 0.029 0.000 1.253 275 G CA -0.031 45.077 45.100 0.014 0.000 0.917 275 G HN 0.650 nan 8.290 nan 0.000 0.480 276 V N -2.664 117.264 119.914 0.023 0.000 3.426 276 V HA 0.669 4.790 4.120 0.002 0.000 0.271 276 V C 1.096 177.209 176.094 0.032 0.000 1.530 276 V CA 0.747 63.073 62.300 0.043 0.000 1.021 276 V CB 0.125 31.983 31.823 0.058 0.000 0.824 276 V HN 2.819 nan 8.190 nan 0.000 0.432 277 G N 0.429 109.220 108.800 -0.014 0.000 3.190 277 G HA2 0.016 3.976 3.960 0.002 0.000 0.686 277 G HA3 0.016 3.976 3.960 0.002 0.000 0.686 277 G C 0.208 175.052 174.900 -0.093 0.000 1.033 277 G CA 0.192 45.248 45.100 -0.074 0.000 0.797 277 G HN 1.126 nan 8.290 nan 0.000 0.567 278 V N 2.181 121.977 119.914 -0.196 0.000 2.322 278 V HA -0.363 3.758 4.120 0.002 0.000 0.258 278 V C 3.082 179.154 176.094 -0.037 0.000 1.102 278 V CA 4.559 66.758 62.300 -0.168 0.000 1.106 278 V CB -0.963 30.665 31.823 -0.326 0.000 0.784 278 V HN 2.514 nan 8.190 nan 0.000 0.461 279 A N -1.315 121.514 122.820 0.015 0.000 1.841 279 A HA -0.240 4.081 4.320 0.002 0.000 0.214 279 A C 2.183 179.874 177.584 0.179 0.000 1.195 279 A CA 1.879 54.022 52.037 0.177 0.000 0.611 279 A CB -0.814 18.386 19.000 0.332 0.000 0.835 279 A HN 0.766 nan 8.150 nan 0.000 0.443 280 E N -0.450 119.844 120.200 0.157 0.000 2.209 280 E HA -0.174 4.177 4.350 0.002 0.000 0.196 280 E C 1.888 178.607 176.600 0.199 0.000 0.993 280 E CA 0.917 57.425 56.400 0.180 0.000 0.819 280 E CB -0.162 29.616 29.700 0.131 0.000 0.745 280 E HN 0.609 nan 8.360 nan 0.000 0.477 281 L N 0.190 121.485 121.223 0.120 0.000 1.973 281 L HA -0.170 4.171 4.340 0.002 0.000 0.208 281 L C 2.506 179.435 176.870 0.098 0.000 1.073 281 L CA 1.016 55.905 54.840 0.082 0.000 0.746 281 L CB -0.367 41.711 42.059 0.031 0.000 0.891 281 L HN 0.278 nan 8.230 nan 0.000 0.433 282 L N -0.330 120.956 121.223 0.105 0.000 2.034 282 L HA -0.341 4.000 4.340 0.002 0.000 0.217 282 L C 2.306 179.279 176.870 0.173 0.000 1.077 282 L CA 2.219 57.127 54.840 0.113 0.000 0.769 282 L CB -0.914 41.234 42.059 0.149 0.000 0.890 282 L HN 0.324 nan 8.230 nan 0.000 0.435 283 F N 0.808 120.815 119.950 0.096 0.000 2.025 283 F HA -0.307 4.221 4.527 0.001 0.000 0.297 283 F C 2.271 178.120 175.800 0.082 0.000 1.132 283 F CA 2.407 60.490 58.000 0.137 0.000 1.191 283 F CB -0.995 38.081 39.000 0.127 0.000 0.963 283 F HN 0.343 nan 8.300 nan 0.000 0.481 284 N N -0.811 117.874 118.700 -0.024 0.000 2.021 284 N HA -0.251 4.490 4.740 0.002 0.000 0.198 284 N C 1.724 177.135 175.510 -0.166 0.000 1.041 284 N CA 2.187 55.138 53.050 -0.165 0.000 0.862 284 N CB -0.688 37.794 38.487 -0.008 0.000 1.048 284 N HN 0.306 nan 8.380 nan 0.000 0.427 285 T N 1.541 116.040 114.554 -0.091 0.000 2.649 285 T HA -0.183 4.168 4.350 0.002 0.000 0.268 285 T C 1.963 176.570 174.700 -0.155 0.000 1.036 285 T CA 1.171 63.206 62.100 -0.108 0.000 1.157 285 T CB -0.345 68.459 68.868 -0.107 0.000 0.861 285 T HN 0.213 nan 8.240 nan 0.000 0.445 286 I N 0.636 121.087 120.570 -0.198 0.000 2.252 286 I HA -0.150 4.021 4.170 0.002 0.000 0.245 286 I C 2.785 178.750 176.117 -0.253 0.000 1.102 286 I CA 1.027 62.175 61.300 -0.254 0.000 1.385 286 I CB -0.328 37.410 38.000 -0.437 0.000 1.064 286 I HN 0.186 nan 8.210 nan 0.000 0.414 287 Q N 0.623 120.213 119.800 -0.350 0.000 2.224 287 Q HA -0.025 4.316 4.340 0.002 0.000 0.203 287 Q C 1.710 177.607 176.000 -0.170 0.000 0.970 287 Q CA 1.167 56.785 55.803 -0.309 0.000 0.865 287 Q CB -0.270 28.152 28.738 -0.527 0.000 0.922 287 Q HN 0.486 nan 8.270 nan 0.000 0.445 288 A N 0.387 123.122 122.820 -0.142 0.000 2.648 288 A HA 0.515 4.836 4.320 0.002 0.000 0.269 288 A C 0.440 178.016 177.584 -0.013 0.000 1.392 288 A CA 0.300 52.297 52.037 -0.068 0.000 1.019 288 A CB -0.394 18.572 19.000 -0.058 0.000 1.009 288 A HN 0.186 nan 8.150 nan 0.000 0.565 289 A N -0.808 122.013 122.820 0.001 0.000 2.312 289 A HA 0.633 4.954 4.320 0.002 0.000 0.310 289 A C -0.260 177.345 177.584 0.036 0.000 1.139 289 A CA -0.523 51.560 52.037 0.077 0.000 0.886 289 A CB 0.617 19.729 19.000 0.186 0.000 1.350 289 A HN 0.132 nan 8.150 nan 0.000 0.479 290 D N 0.210 120.633 120.400 0.039 0.000 2.519 290 D HA 0.391 5.032 4.640 0.002 0.000 0.238 290 D C 0.269 176.553 176.300 -0.027 0.000 1.192 290 D CA 0.276 54.276 54.000 0.001 0.000 0.835 290 D CB -0.856 39.944 40.800 0.001 0.000 0.975 290 D HN 0.400 nan 8.370 nan 0.000 0.490 291 I N 0.110 120.661 120.570 -0.033 0.000 8.578 291 I HA -0.399 3.772 4.170 0.002 0.000 0.126 291 I C 0.717 176.789 176.117 -0.076 0.000 1.730 291 I CA 0.701 61.976 61.300 -0.041 0.000 2.201 291 I CB -0.513 37.477 38.000 -0.017 0.000 3.628 291 I HN 0.035 nan 8.210 nan 0.000 0.217 292 D N -0.596 119.767 120.400 -0.061 0.000 2.997 292 D HA -0.232 4.409 4.640 0.002 0.000 0.226 292 D C 0.885 177.093 176.300 -0.153 0.000 1.189 292 D CA 1.805 55.758 54.000 -0.077 0.000 0.834 292 D CB -1.405 39.357 40.800 -0.063 0.000 1.105 292 D HN 1.017 nan 8.370 nan 0.000 0.415 293 T N -6.076 108.346 114.554 -0.221 0.000 3.211 293 T HA 0.100 4.451 4.350 0.002 0.000 0.261 293 T C 1.617 176.048 174.700 -0.449 0.000 0.880 293 T CA -0.252 61.562 62.100 -0.477 0.000 0.903 293 T CB 0.510 68.947 68.868 -0.718 0.000 1.264 293 T HN -0.029 nan 8.240 nan 0.000 0.532 294 R N 2.224 122.603 120.500 -0.202 0.000 2.115 294 R HA -0.107 4.234 4.340 0.002 0.000 0.239 294 R C 3.065 179.370 176.300 0.008 0.000 1.133 294 R CA 2.243 58.280 56.100 -0.104 0.000 0.935 294 R CB -1.428 28.840 30.300 -0.054 0.000 0.853 294 R HN 0.643 nan 8.270 nan 0.000 0.433 295 S N 0.825 116.568 115.700 0.071 0.000 2.365 295 S HA -0.272 4.199 4.470 0.002 0.000 0.225 295 S C 2.302 177.017 174.600 0.192 0.000 1.039 295 S CA 2.655 60.954 58.200 0.164 0.000 1.033 295 S CB -0.536 62.728 63.200 0.107 0.000 0.887 295 S HN 0.555 nan 8.310 nan 0.000 0.447 296 E N 0.626 120.869 120.200 0.071 0.000 2.017 296 E HA -0.059 4.292 4.350 0.002 0.000 0.193 296 E C 1.787 178.569 176.600 0.302 0.000 0.997 296 E CA 1.226 57.688 56.400 0.103 0.000 0.804 296 E CB -1.313 28.303 29.700 -0.141 0.000 0.757 296 E HN 0.759 nan 8.360 nan 0.000 0.448 297 F N -0.597 119.406 119.950 0.088 0.000 2.032 297 F HA -0.276 4.252 4.527 0.002 0.000 0.297 297 F C 2.600 178.517 175.800 0.195 0.000 1.125 297 F CA 1.722 59.764 58.000 0.070 0.000 1.202 297 F CB -0.436 38.513 39.000 -0.085 0.000 0.958 297 F HN 0.265 nan 8.300 nan 0.000 0.491 298 Y N 0.056 120.563 120.300 0.345 0.000 2.053 298 Y HA -0.377 4.174 4.550 0.002 0.000 0.277 298 Y C 2.689 178.770 175.900 0.302 0.000 1.159 298 Y CA 1.340 59.587 58.100 0.246 0.000 1.125 298 Y CB -0.736 37.803 38.460 0.132 0.000 0.969 298 Y HN 0.039 nan 8.280 nan 0.000 0.492 299 K N 0.256 120.932 120.400 0.461 0.000 2.585 299 K HA -0.124 4.197 4.320 0.002 0.000 0.194 299 K C -0.196 176.366 176.600 -0.064 0.000 1.037 299 K CA 1.740 58.164 56.287 0.229 0.000 0.964 299 K CB -1.208 31.425 32.500 0.220 0.000 0.787 299 K HN 0.634 nan 8.250 nan 0.000 0.488 300 H N -1.252 117.962 119.070 0.240 0.000 2.825 300 H HA 0.397 4.954 4.556 0.002 0.000 0.226 300 H C -0.955 174.480 175.328 0.177 0.000 1.414 300 H CA -0.784 55.374 56.048 0.184 0.000 1.198 300 H CB 0.005 29.866 29.762 0.165 0.000 2.013 300 H HN 0.280 nan 8.280 nan 0.000 0.530 301 I N 1.318 122.030 120.570 0.236 0.000 2.371 301 I HA 0.200 4.371 4.170 0.002 0.000 0.290 301 I C -0.211 175.990 176.117 0.139 0.000 1.028 301 I CA -0.593 60.823 61.300 0.193 0.000 1.345 301 I CB 1.281 39.422 38.000 0.235 0.000 1.407 301 I HN 0.116 nan 8.210 nan 0.000 0.501 302 V N 8.037 128.018 119.914 0.111 0.000 2.531 302 V HA 0.417 4.538 4.120 0.002 0.000 0.301 302 V C -0.512 175.623 176.094 0.069 0.000 1.034 302 V CA -0.699 61.653 62.300 0.086 0.000 0.865 302 V CB 1.797 33.670 31.823 0.083 0.000 0.995 302 V HN 0.376 nan 8.190 nan 0.000 0.424 303 L N 5.014 126.276 121.223 0.064 0.000 2.375 303 L HA 0.687 5.028 4.340 0.002 0.000 0.271 303 L C 0.339 177.232 176.870 0.038 0.000 1.107 303 L CA 0.554 55.427 54.840 0.055 0.000 0.806 303 L CB 1.233 43.328 42.059 0.060 0.000 1.146 303 L HN 0.794 nan 8.230 nan 0.000 0.447 304 S N 0.380 116.098 115.700 0.030 0.000 2.556 304 S HA 0.841 5.312 4.470 0.002 0.000 0.271 304 S C -0.611 173.995 174.600 0.010 0.000 1.135 304 S CA 0.164 58.376 58.200 0.021 0.000 0.858 304 S CB 1.679 64.895 63.200 0.027 0.000 1.114 304 S HN 1.297 nan 8.310 nan 0.000 0.468 305 G N 1.402 110.202 108.800 -0.000 0.000 2.788 305 G HA2 0.155 4.116 3.960 0.002 0.000 0.686 305 G HA3 0.155 4.116 3.960 0.002 0.000 0.686 305 G C 0.765 175.640 174.900 -0.041 0.000 1.147 305 G CA -0.034 45.059 45.100 -0.012 0.000 0.755 305 G HN 1.510 nan 8.290 nan 0.000 0.634 306 G N 0.162 108.932 108.800 -0.051 0.000 2.442 306 G HA2 0.003 3.964 3.960 0.002 0.000 0.219 306 G HA3 0.003 3.964 3.960 0.002 0.000 0.219 306 G C 1.960 176.755 174.900 -0.175 0.000 1.141 306 G CA 1.858 46.903 45.100 -0.091 0.000 0.763 306 G HN 1.919 nan 8.290 nan 0.000 0.554 307 S N 0.378 115.995 115.700 -0.139 0.000 2.803 307 S HA 0.062 4.533 4.470 0.002 0.000 0.226 307 S C 1.732 176.222 174.600 -0.184 0.000 0.962 307 S CA 1.365 59.455 58.200 -0.185 0.000 0.968 307 S CB -0.431 62.756 63.200 -0.021 0.000 0.786 307 S HN 0.554 nan 8.310 nan 0.000 0.527 308 T N -2.013 112.438 114.554 -0.170 0.000 3.170 308 T HA 0.361 4.712 4.350 0.002 0.000 0.288 308 T C 0.935 175.595 174.700 -0.068 0.000 0.992 308 T CA -0.413 61.656 62.100 -0.052 0.000 0.909 308 T CB -0.134 68.739 68.868 0.008 0.000 1.133 308 T HN 0.342 nan 8.240 nan 0.000 0.530 309 M N 0.327 119.799 119.600 -0.215 0.000 2.495 309 M HA 0.318 4.799 4.480 0.002 0.000 0.237 309 M C -0.627 175.640 176.300 -0.055 0.000 1.131 309 M CA -0.288 54.938 55.300 -0.123 0.000 1.032 309 M CB -0.283 32.236 32.600 -0.135 0.000 1.513 309 M HN 0.156 nan 8.290 nan 0.000 0.488 310 Y N 2.024 122.381 120.300 0.094 0.000 2.802 310 Y HA 0.052 4.603 4.550 0.002 0.000 0.333 310 Y C -1.957 174.031 175.900 0.146 0.000 1.244 310 Y CA -2.005 56.173 58.100 0.130 0.000 1.558 310 Y CB -0.967 37.583 38.460 0.149 0.000 1.233 310 Y HN 0.019 nan 8.280 nan 0.000 0.547 311 P HA 0.038 nan 4.420 nan 0.000 0.261 311 P C 0.872 178.315 177.300 0.238 0.000 1.183 311 P CA 1.844 65.066 63.100 0.203 0.000 0.761 311 P CB 0.502 32.288 31.700 0.145 0.000 0.785 312 G N 2.483 111.383 108.800 0.167 0.000 2.241 312 G HA2 -0.334 3.627 3.960 0.002 0.000 0.244 312 G HA3 -0.334 3.627 3.960 0.002 0.000 0.244 312 G C 0.790 175.813 174.900 0.204 0.000 0.998 312 G CA 0.256 45.458 45.100 0.169 0.000 0.621 312 G HN 0.552 nan 8.290 nan 0.000 0.519 313 L N 2.095 123.468 121.223 0.249 0.000 2.021 313 L HA 0.026 4.367 4.340 0.002 0.000 0.215 313 L C 0.468 177.486 176.870 0.245 0.000 1.074 313 L CA 3.593 58.609 54.840 0.293 0.000 0.760 313 L CB -1.290 40.958 42.059 0.316 0.000 0.889 313 L HN 0.295 nan 8.230 nan 0.000 0.433 314 P HA -0.113 nan 4.420 nan 0.000 0.215 314 P C 1.861 179.243 177.300 0.136 0.000 1.153 314 P CA 1.897 65.080 63.100 0.139 0.000 0.853 314 P CB -0.031 31.720 31.700 0.085 0.000 0.788 315 S N -0.657 115.125 115.700 0.137 0.000 2.368 315 S HA -0.169 4.302 4.470 0.002 0.000 0.224 315 S C 2.053 176.807 174.600 0.257 0.000 1.029 315 S CA 1.276 59.582 58.200 0.177 0.000 0.988 315 S CB -0.632 62.648 63.200 0.133 0.000 0.838 315 S HN 0.044 nan 8.310 nan 0.000 0.462 316 R N 1.699 122.322 120.500 0.206 0.000 2.081 316 R HA 0.074 4.415 4.340 0.002 0.000 0.235 316 R C 1.988 178.316 176.300 0.047 0.000 1.131 316 R CA 1.309 57.413 56.100 0.007 0.000 0.960 316 R CB -0.959 29.233 30.300 -0.179 0.000 0.856 316 R HN 0.399 nan 8.270 nan 0.000 0.436 317 L N 0.270 121.631 121.223 0.229 0.000 1.994 317 L HA -0.172 4.169 4.340 0.002 0.000 0.208 317 L C 2.312 179.340 176.870 0.263 0.000 1.071 317 L CA 1.971 56.992 54.840 0.302 0.000 0.745 317 L CB -0.593 41.651 42.059 0.307 0.000 0.892 317 L HN 0.327 nan 8.230 nan 0.000 0.431 318 E N -0.352 119.994 120.200 0.243 0.000 2.160 318 E HA -0.276 4.074 4.350 0.002 0.000 0.195 318 E C 2.247 178.996 176.600 0.248 0.000 0.991 318 E CA 1.043 57.605 56.400 0.269 0.000 0.810 318 E CB -0.133 29.541 29.700 -0.043 0.000 0.742 318 E HN 0.364 nan 8.360 nan 0.000 0.466 319 R N 1.014 121.578 120.500 0.107 0.000 2.062 319 R HA -0.139 4.202 4.340 0.002 0.000 0.226 319 R C 2.089 178.368 176.300 -0.035 0.000 1.125 319 R CA 1.265 57.354 56.100 -0.018 0.000 0.966 319 R CB 0.068 30.189 30.300 -0.298 0.000 0.861 319 R HN -0.018 nan 8.270 nan 0.000 0.433 320 E N 0.640 120.822 120.200 -0.029 0.000 2.038 320 E HA -0.172 4.179 4.350 0.002 0.000 0.195 320 E C 1.989 178.569 176.600 -0.035 0.000 1.000 320 E CA 1.527 57.913 56.400 -0.022 0.000 0.803 320 E CB -0.169 29.578 29.700 0.078 0.000 0.750 320 E HN 0.303 nan 8.360 nan 0.000 0.448 321 L N 0.320 121.557 121.223 0.025 0.000 2.042 321 L HA -0.226 4.115 4.340 0.002 0.000 0.210 321 L C 2.463 179.220 176.870 -0.188 0.000 1.076 321 L CA 1.401 56.172 54.840 -0.116 0.000 0.749 321 L CB -0.430 41.528 42.059 -0.169 0.000 0.893 321 L HN 0.109 nan 8.230 nan 0.000 0.432 322 K N -0.304 120.099 120.400 0.005 0.000 2.063 322 K HA -0.231 4.090 4.320 0.002 0.000 0.208 322 K C 2.184 178.774 176.600 -0.016 0.000 1.048 322 K CA 1.493 57.799 56.287 0.031 0.000 0.928 322 K CB -0.106 32.472 32.500 0.130 0.000 0.713 322 K HN 0.381 nan 8.250 nan 0.000 0.442 323 Q N 0.579 120.343 119.800 -0.061 0.000 2.020 323 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 323 Q C 2.192 178.099 176.000 -0.154 0.000 0.982 323 Q CA 1.274 57.026 55.803 -0.086 0.000 0.838 323 Q CB -0.071 28.610 28.738 -0.094 0.000 0.899 323 Q HN 0.260 nan 8.270 nan 0.000 0.423 324 L N -0.790 120.253 121.223 -0.300 0.000 2.083 324 L HA -0.226 4.115 4.340 0.002 0.000 0.209 324 L C 2.266 178.798 176.870 -0.563 0.000 1.083 324 L CA 1.190 55.685 54.840 -0.574 0.000 0.752 324 L CB -0.472 40.929 42.059 -1.096 0.000 0.899 324 L HN 0.286 nan 8.230 nan 0.000 0.433 325 Y N 0.559 120.552 120.300 -0.513 0.000 2.133 325 Y HA -0.278 4.273 4.550 0.002 0.000 0.287 325 Y C 2.453 178.312 175.900 -0.069 0.000 1.134 325 Y CA 1.774 59.767 58.100 -0.178 0.000 1.133 325 Y CB -0.156 38.214 38.460 -0.150 0.000 0.987 325 Y HN 0.058 nan 8.280 nan 0.000 0.502 326 L N 0.006 121.283 121.223 0.090 0.000 2.261 326 L HA -0.187 4.154 4.340 0.002 0.000 0.216 326 L C 2.164 179.019 176.870 -0.026 0.000 1.114 326 L CA 2.261 57.129 54.840 0.047 0.000 0.777 326 L CB -0.398 41.692 42.059 0.051 0.000 0.910 326 L HN 0.471 nan 8.230 nan 0.000 0.440 327 E N -0.192 119.973 120.200 -0.059 0.000 2.094 327 E HA -0.081 4.270 4.350 0.002 0.000 0.193 327 E C 1.928 178.503 176.600 -0.042 0.000 0.950 327 E CA -0.095 56.276 56.400 -0.048 0.000 0.842 327 E CB -0.061 29.609 29.700 -0.050 0.000 0.816 327 E HN 0.443 nan 8.360 nan 0.000 0.465 328 R N 0.185 120.663 120.500 -0.037 0.000 2.323 328 R HA 0.081 4.422 4.340 0.002 0.000 0.198 328 R C 1.170 177.491 176.300 0.035 0.000 0.988 328 R CA 0.217 56.343 56.100 0.044 0.000 1.041 328 R CB 0.649 31.050 30.300 0.168 0.000 0.926 328 R HN 0.121 nan 8.270 nan 0.000 0.476 329 V N -0.427 119.431 119.914 -0.094 0.000 3.426 329 V HA 0.166 4.287 4.120 0.002 0.000 0.279 329 V C 0.240 176.220 176.094 -0.191 0.000 1.544 329 V CA 0.271 62.447 62.300 -0.207 0.000 1.017 329 V CB 0.227 31.700 31.823 -0.584 0.000 0.821 329 V HN 0.156 nan 8.190 nan 0.000 0.432 330 L N -3.706 117.439 121.223 -0.131 0.000 3.209 330 L HA 0.705 5.046 4.340 0.002 0.000 0.226 330 L C 0.520 177.369 176.870 -0.035 0.000 1.215 330 L CA -0.547 54.253 54.840 -0.068 0.000 1.507 330 L CB 0.296 42.324 42.059 -0.052 0.000 1.630 330 L HN -0.306 nan 8.230 nan 0.000 0.490 331 K N -0.762 119.630 120.400 -0.014 0.000 1.615 331 K HA 0.208 4.529 4.320 0.002 0.000 0.100 331 K C 0.206 176.810 176.600 0.007 0.000 2.253 331 K CA 0.761 57.045 56.287 -0.005 0.000 1.055 331 K CB 0.209 32.705 32.500 -0.005 0.000 2.464 331 K HN 0.860 nan 8.250 nan 0.000 0.379 332 G N 0.703 109.511 108.800 0.013 0.000 2.535 332 G HA2 0.286 4.247 3.960 0.002 0.000 0.303 332 G HA3 0.286 4.247 3.960 0.002 0.000 0.303 332 G C -0.608 174.312 174.900 0.032 0.000 1.237 332 G CA -0.284 44.828 45.100 0.020 0.000 0.986 332 G HN 0.040 nan 8.290 nan 0.000 0.494 333 D N 0.736 121.155 120.400 0.031 0.000 2.551 333 D HA 0.204 4.845 4.640 0.002 0.000 0.223 333 D C 1.013 177.341 176.300 0.046 0.000 1.144 333 D CA 0.033 54.055 54.000 0.037 0.000 1.025 333 D CB 1.090 41.907 40.800 0.028 0.000 1.085 333 D HN 0.006 nan 8.370 nan 0.000 0.506 334 V N 1.258 121.211 119.914 0.065 0.000 4.232 334 V HA -0.031 4.090 4.120 0.002 0.000 0.187 334 V C 1.047 177.193 176.094 0.086 0.000 1.113 334 V CA -0.338 62.008 62.300 0.078 0.000 1.463 334 V CB -0.646 31.239 31.823 0.104 0.000 1.877 334 V HN 0.585 nan 8.190 nan 0.000 0.437 335 E N 0.950 121.225 120.200 0.126 0.000 1.975 335 E HA -0.345 4.006 4.350 0.002 0.000 0.192 335 E C 0.676 177.310 176.600 0.057 0.000 1.338 335 E CA 1.094 57.556 56.400 0.103 0.000 0.680 335 E CB -1.497 28.278 29.700 0.124 0.000 1.049 335 E HN 0.669 nan 8.360 nan 0.000 0.315 336 K N -0.168 120.262 120.400 0.050 0.000 2.367 336 K HA 0.533 4.854 4.320 0.002 0.000 0.195 336 K C 1.890 178.507 176.600 0.028 0.000 1.060 336 K CA 0.768 57.074 56.287 0.032 0.000 1.022 336 K CB 0.326 32.844 32.500 0.030 0.000 0.894 336 K HN 0.630 nan 8.250 nan 0.000 0.540 337 L N 0.772 122.017 121.223 0.038 0.000 2.858 337 L HA 0.389 4.730 4.340 0.002 0.000 0.251 337 L C 1.624 178.506 176.870 0.021 0.000 1.149 337 L CA 0.820 55.682 54.840 0.037 0.000 0.955 337 L CB -0.489 41.601 42.059 0.052 0.000 1.289 337 L HN 0.534 nan 8.230 nan 0.000 0.542 338 S N 0.403 116.095 115.700 -0.013 0.000 4.085 338 S HA 0.473 4.944 4.470 0.002 0.000 0.189 338 S C 0.537 175.106 174.600 -0.051 0.000 1.392 338 S CA 0.425 58.516 58.200 -0.181 0.000 0.972 338 S CB -1.432 61.541 63.200 -0.378 0.000 1.482 338 S HN 1.074 nan 8.310 nan 0.000 0.446 339 K N 1.769 122.186 120.400 0.029 0.000 2.202 339 K HA 0.659 4.980 4.320 0.002 0.000 0.264 339 K C -0.317 176.429 176.600 0.242 0.000 1.010 339 K CA -0.357 55.982 56.287 0.087 0.000 0.940 339 K CB -0.181 32.340 32.500 0.034 0.000 0.983 339 K HN 1.373 nan 8.250 nan 0.000 0.475 340 F N -3.164 116.726 119.950 -0.101 0.000 2.625 340 F HA 0.531 5.059 4.527 0.001 0.000 0.311 340 F C -0.618 175.150 175.800 -0.053 0.000 0.999 340 F CA -0.778 57.183 58.000 -0.066 0.000 1.056 340 F CB -0.019 38.905 39.000 -0.126 0.000 1.311 340 F HN 0.778 nan 8.300 nan 0.000 0.548 341 K N 3.470 123.771 120.400 -0.165 0.000 2.238 341 K HA 0.974 5.295 4.320 0.002 0.000 0.239 341 K C -1.191 175.370 176.600 -0.065 0.000 0.987 341 K CA -0.443 55.713 56.287 -0.218 0.000 0.857 341 K CB 2.070 34.470 32.500 -0.165 0.000 1.154 341 K HN 0.774 nan 8.250 nan 0.000 0.439 342 I N 0.000 120.538 120.570 -0.053 0.000 2.984 342 I HA 0.000 4.171 4.170 0.002 0.000 0.288 342 I CA 0.000 61.321 61.300 0.034 0.000 1.566 342 I CB 0.000 38.047 38.000 0.078 0.000 1.214 342 I HN 0.000 nan 8.210 nan 0.000 0.494