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 1k8k_1_B DATA FIRST_RESID 154 DATA SEQUENCE GVVVDSGDGV THICPVYEGF SLPHLTRRLD IAGRDITRYL IKLLLLRGYA DATA SEQUENCE FNHSADFETV RMIKEKLCYV GYNIEQEQKL ALETTVLVES YTLPDGRIIK DATA SEQUENCE VGGERFEAPE ALFQPHLINV EGVGVAELLF NTIQAADIDT RSEFYKHIVL DATA SEQUENCE SGGSTMYPGL PSRLERELKQ LYLERVLKGD VEKLSKFKIR 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 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 154 G C 0.000 174.941 174.900 0.068 0.000 0.946 154 G CA 0.000 45.282 45.100 0.303 0.000 0.502 155 V N -0.604 119.195 119.914 -0.191 0.000 3.035 155 V HA 0.005 4.126 4.120 0.001 0.000 0.279 155 V C 0.593 176.650 176.094 -0.061 0.000 1.460 155 V CA 0.237 62.400 62.300 -0.229 0.000 1.463 155 V CB -0.282 31.352 31.823 -0.316 0.000 0.834 155 V HN 0.797 nan 8.190 nan 0.000 0.478 156 V N 5.290 125.168 119.914 -0.060 0.000 2.531 156 V HA 0.400 4.521 4.120 0.001 0.000 0.301 156 V C -0.153 175.937 176.094 -0.007 0.000 1.034 156 V CA -0.662 61.630 62.300 -0.013 0.000 0.865 156 V CB 2.066 33.883 31.823 -0.011 0.000 0.995 156 V HN 0.672 nan 8.190 nan 0.000 0.424 157 V N 3.929 123.853 119.914 0.016 0.000 2.348 157 V HA 0.389 4.510 4.120 0.001 0.000 0.270 157 V C -0.118 175.991 176.094 0.026 0.000 1.037 157 V CA -0.253 62.060 62.300 0.022 0.000 0.872 157 V CB 1.273 33.115 31.823 0.033 0.000 1.002 157 V HN 0.900 nan 8.190 nan 0.000 0.464 158 D N 3.385 123.804 120.400 0.032 0.000 2.425 158 D HA 0.349 4.990 4.640 0.001 0.000 0.240 158 D C -0.928 175.378 176.300 0.010 0.000 1.080 158 D CA -0.079 53.940 54.000 0.031 0.000 0.836 158 D CB 1.946 42.779 40.800 0.054 0.000 1.125 158 D HN 0.461 nan 8.370 nan 0.000 0.525 159 S N 1.762 117.463 115.700 0.002 0.000 2.530 159 S HA 0.669 5.140 4.470 0.001 0.000 0.322 159 S C 0.205 174.799 174.600 -0.009 0.000 1.085 159 S CA -0.565 57.627 58.200 -0.013 0.000 1.096 159 S CB 1.522 64.725 63.200 0.004 0.000 0.988 159 S HN 0.591 nan 8.310 nan 0.000 0.466 160 G N 2.131 110.921 108.800 -0.017 0.000 3.039 160 G HA2 0.355 4.315 3.960 0.001 0.000 0.159 160 G HA3 0.355 4.315 3.960 0.001 0.000 0.159 160 G C -0.378 174.522 174.900 0.001 0.000 1.284 160 G CA -0.422 44.673 45.100 -0.007 0.000 0.996 160 G HN 0.556 nan 8.290 nan 0.000 0.592 161 D N -0.771 119.634 120.400 0.009 0.000 2.327 161 D HA 0.142 4.783 4.640 0.001 0.000 0.205 161 D C 2.086 178.401 176.300 0.024 0.000 0.989 161 D CA 1.021 55.038 54.000 0.029 0.000 0.873 161 D CB 0.311 41.134 40.800 0.038 0.000 0.955 161 D HN 0.378 nan 8.370 nan 0.000 0.515 162 G N -0.430 108.370 108.800 0.001 0.000 2.645 162 G HA2 0.304 4.265 3.960 0.001 0.000 0.207 162 G HA3 0.304 4.265 3.960 0.001 0.000 0.207 162 G C 0.294 175.168 174.900 -0.044 0.000 1.145 162 G CA 0.215 45.308 45.100 -0.011 0.000 0.831 162 G HN 0.197 nan 8.290 nan 0.000 0.563 163 V N -0.732 119.130 119.914 -0.087 0.000 3.232 163 V HA 0.650 4.771 4.120 0.001 0.000 0.303 163 V C -1.268 174.675 176.094 -0.252 0.000 1.311 163 V CA -0.550 61.645 62.300 -0.176 0.000 1.061 163 V CB 2.143 33.822 31.823 -0.240 0.000 1.085 163 V HN 0.167 nan 8.190 nan 0.000 0.447 164 T N 2.109 116.478 114.554 -0.309 0.000 2.888 164 T HA 0.728 5.079 4.350 0.001 0.000 0.284 164 T C -1.365 173.110 174.700 -0.376 0.000 1.017 164 T CA -0.252 61.697 62.100 -0.253 0.000 1.022 164 T CB 1.080 69.867 68.868 -0.134 0.000 1.013 164 T HN 0.780 nan 8.240 nan 0.000 0.465 165 H N 0.304 119.357 119.070 -0.028 0.000 2.865 165 H HA 0.492 5.049 4.556 0.001 0.000 0.362 165 H C -0.854 174.446 175.328 -0.047 0.000 1.114 165 H CA -0.737 55.288 56.048 -0.038 0.000 1.208 165 H CB 1.543 31.282 29.762 -0.039 0.000 1.727 165 H HN 0.388 nan 8.280 nan 0.000 0.534 166 I N 3.491 124.110 120.570 0.081 0.000 2.354 166 I HA 0.245 4.416 4.170 0.001 0.000 0.286 166 I C -0.589 175.492 176.117 -0.060 0.000 1.007 166 I CA -0.461 60.837 61.300 -0.003 0.000 1.167 166 I CB 0.698 38.687 38.000 -0.019 0.000 1.320 166 I HN 0.544 nan 8.210 nan 0.000 0.458 167 C N 7.182 126.426 119.300 -0.094 0.000 2.335 167 C HA 0.434 4.895 4.460 0.001 0.000 0.318 167 C C -2.359 172.510 174.990 -0.202 0.000 1.150 167 C CA -1.856 57.071 59.018 -0.153 0.000 1.466 167 C CB 0.300 27.953 27.740 -0.146 0.000 2.024 167 C HN 0.419 nan 8.230 nan 0.000 0.429 168 P HA 0.453 nan 4.420 nan 0.000 0.274 168 P C -0.677 176.531 177.300 -0.152 0.000 1.231 168 P CA -0.071 62.800 63.100 -0.381 0.000 0.790 168 P CB 0.780 32.154 31.700 -0.543 0.000 0.951 169 V N 2.738 122.677 119.914 0.041 0.000 2.711 169 V HA 0.257 4.378 4.120 0.001 0.000 0.304 169 V C -1.414 174.888 176.094 0.347 0.000 1.097 169 V CA -0.512 61.862 62.300 0.124 0.000 0.906 169 V CB 1.738 33.585 31.823 0.040 0.000 1.015 169 V HN 0.388 nan 8.190 nan 0.000 0.427 170 Y N 4.607 124.978 120.300 0.119 0.000 2.328 170 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 170 Y C 1.170 177.096 175.900 0.044 0.000 0.966 170 Y CA -1.542 56.600 58.100 0.069 0.000 1.136 170 Y CB 1.246 39.733 38.460 0.044 0.000 1.170 170 Y HN 0.972 nan 8.280 nan 0.000 0.470 171 E N 2.864 122.947 120.200 -0.196 0.000 2.237 171 E HA -0.292 4.058 4.350 0.001 0.000 0.223 171 E C 0.618 177.154 176.600 -0.106 0.000 1.349 171 E CA 1.032 57.279 56.400 -0.254 0.000 0.715 171 E CB -1.489 27.900 29.700 -0.518 0.000 1.143 171 E HN 1.017 nan 8.360 nan 0.000 0.364 172 G N -0.539 108.269 108.800 0.014 0.000 4.373 172 G HA2 0.046 4.007 3.960 0.001 0.000 0.195 172 G HA3 0.046 4.007 3.960 0.001 0.000 0.195 172 G C -0.324 174.706 174.900 0.216 0.000 1.377 172 G CA -0.198 44.951 45.100 0.081 0.000 0.858 172 G HN 0.296 nan 8.290 nan 0.000 0.307 173 F N 1.752 121.715 119.950 0.022 0.000 2.726 173 F HA 0.731 5.258 4.527 0.001 0.000 0.324 173 F C 0.344 176.169 175.800 0.041 0.000 1.140 173 F CA -0.404 57.612 58.000 0.026 0.000 0.964 173 F CB 1.650 40.659 39.000 0.016 0.000 1.399 173 F HN 0.465 nan 8.300 nan 0.000 0.491 174 S N 1.973 117.048 115.700 -1.041 0.000 2.632 174 S HA 0.713 5.184 4.470 0.001 0.000 0.267 174 S C -0.857 173.515 174.600 -0.381 0.000 1.276 174 S CA -0.565 57.222 58.200 -0.688 0.000 0.998 174 S CB 1.013 63.706 63.200 -0.846 0.000 0.953 174 S HN 0.720 nan 8.310 nan 0.000 0.547 175 L N -1.708 119.348 121.223 -0.278 0.000 2.442 175 L HA 0.498 4.839 4.340 0.001 0.000 0.261 175 L C -2.637 174.034 176.870 -0.332 0.000 1.000 175 L CA -2.184 52.489 54.840 -0.278 0.000 0.882 175 L CB 1.320 43.128 42.059 -0.417 0.000 1.207 175 L HN 0.320 nan 8.230 nan 0.000 0.443 176 P HA -0.220 nan 4.420 nan 0.000 0.217 176 P C 0.131 177.379 177.300 -0.088 0.000 1.158 176 P CA 1.550 64.587 63.100 -0.106 0.000 0.887 176 P CB -0.244 31.451 31.700 -0.009 0.000 0.792 177 H N -1.030 118.032 119.070 -0.013 0.000 2.929 177 H HA 0.267 4.824 4.556 0.002 0.000 0.317 177 H C 0.675 175.989 175.328 -0.023 0.000 1.031 177 H CA -0.163 55.877 56.048 -0.012 0.000 1.466 177 H CB -0.375 29.387 29.762 -0.000 0.000 1.482 177 H HN -0.018 nan 8.280 nan 0.000 0.561 178 L N 1.011 122.213 121.223 -0.035 0.000 4.339 178 L HA -0.194 4.146 4.340 0.001 0.000 0.405 178 L C -0.570 176.221 176.870 -0.132 0.000 0.854 178 L CA 0.860 55.644 54.840 -0.093 0.000 1.908 178 L CB -1.701 40.267 42.059 -0.152 0.000 1.652 178 L HN 0.826 nan 8.230 nan 0.000 0.560 179 T N 1.224 115.711 114.554 -0.112 0.000 2.770 179 T HA 0.643 4.994 4.350 0.001 0.000 0.283 179 T C -0.022 174.650 174.700 -0.047 0.000 0.988 179 T CA -0.402 61.635 62.100 -0.106 0.000 0.957 179 T CB 1.836 70.621 68.868 -0.138 0.000 0.930 179 T HN 0.105 nan 8.240 nan 0.000 0.443 180 R N 1.995 122.484 120.500 -0.019 0.000 2.750 180 R HA 0.620 4.961 4.340 0.001 0.000 0.281 180 R C -0.374 175.980 176.300 0.090 0.000 0.972 180 R CA -1.026 55.088 56.100 0.024 0.000 0.912 180 R CB 2.376 32.681 30.300 0.009 0.000 1.187 180 R HN 0.438 nan 8.270 nan 0.000 0.464 181 R N 1.501 122.067 120.500 0.110 0.000 2.664 181 R HA 0.467 4.807 4.340 0.001 0.000 0.286 181 R C -0.738 175.561 176.300 -0.001 0.000 0.967 181 R CA -0.873 55.297 56.100 0.117 0.000 0.933 181 R CB 1.552 31.949 30.300 0.162 0.000 1.146 181 R HN 0.293 nan 8.270 nan 0.000 0.468 182 L N 2.012 123.194 121.223 -0.069 0.000 2.307 182 L HA 0.239 4.580 4.340 0.001 0.000 0.284 182 L C -0.250 176.571 176.870 -0.081 0.000 1.023 182 L CA -0.469 54.330 54.840 -0.068 0.000 0.810 182 L CB 1.707 43.718 42.059 -0.081 0.000 1.231 182 L HN 0.620 nan 8.230 nan 0.000 0.423 183 D N 3.668 124.035 120.400 -0.055 0.000 2.346 183 D HA 0.118 4.759 4.640 0.001 0.000 0.248 183 D C -0.221 176.049 176.300 -0.050 0.000 1.173 183 D CA 0.597 54.568 54.000 -0.048 0.000 0.878 183 D CB -0.192 40.590 40.800 -0.030 0.000 0.919 183 D HN 0.224 nan 8.370 nan 0.000 0.513 184 I N -0.786 119.747 120.570 -0.062 0.000 2.533 184 I HA 0.634 4.805 4.170 0.001 0.000 0.290 184 I C -1.225 174.864 176.117 -0.047 0.000 1.056 184 I CA -0.740 60.528 61.300 -0.052 0.000 1.057 184 I CB 1.557 39.517 38.000 -0.067 0.000 1.240 184 I HN -0.121 nan 8.210 nan 0.000 0.423 185 A N 4.512 127.323 122.820 -0.016 0.000 2.535 185 A HA 0.721 5.042 4.320 0.001 0.000 0.296 185 A C 0.866 178.480 177.584 0.051 0.000 1.248 185 A CA -0.224 51.815 52.037 0.004 0.000 0.686 185 A CB 0.161 19.151 19.000 -0.018 0.000 1.315 185 A HN 1.074 nan 8.150 nan 0.000 0.460 186 G N -0.045 108.794 108.800 0.066 0.000 2.529 186 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 186 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 186 G C 1.342 176.308 174.900 0.110 0.000 1.177 186 G CA 1.472 46.628 45.100 0.094 0.000 0.773 186 G HN 0.749 nan 8.290 nan 0.000 0.573 187 R N 0.397 120.977 120.500 0.133 0.000 2.105 187 R HA -0.056 4.285 4.340 0.001 0.000 0.239 187 R C 2.170 178.599 176.300 0.215 0.000 1.135 187 R CA 1.420 57.664 56.100 0.240 0.000 0.967 187 R CB -0.332 30.091 30.300 0.205 0.000 0.861 187 R HN 0.382 nan 8.270 nan 0.000 0.442 188 D N 0.563 121.040 120.400 0.128 0.000 2.219 188 D HA -0.105 4.536 4.640 0.001 0.000 0.205 188 D C 1.894 178.259 176.300 0.108 0.000 0.970 188 D CA 1.040 55.102 54.000 0.103 0.000 0.851 188 D CB 0.007 40.833 40.800 0.044 0.000 0.943 188 D HN 0.287 nan 8.370 nan 0.000 0.488 189 I N 0.939 121.567 120.570 0.096 0.000 2.406 189 I HA -0.164 4.007 4.170 0.001 0.000 0.249 189 I C 2.373 178.510 176.117 0.033 0.000 1.122 189 I CA 0.836 62.191 61.300 0.092 0.000 1.431 189 I CB -0.228 37.829 38.000 0.096 0.000 1.087 189 I HN -0.113 nan 8.210 nan 0.000 0.424 190 T N 0.424 114.965 114.554 -0.022 0.000 2.746 190 T HA -0.204 4.147 4.350 0.001 0.000 0.267 190 T C 2.038 176.622 174.700 -0.193 0.000 1.039 190 T CA 1.302 63.271 62.100 -0.218 0.000 1.142 190 T CB -0.251 68.336 68.868 -0.468 0.000 0.866 190 T HN 0.285 nan 8.240 nan 0.000 0.444 191 R N -0.513 119.999 120.500 0.020 0.000 2.075 191 R HA -0.103 4.238 4.340 0.001 0.000 0.232 191 R C 2.300 178.678 176.300 0.131 0.000 1.126 191 R CA 1.130 57.309 56.100 0.132 0.000 0.963 191 R CB -0.359 30.105 30.300 0.273 0.000 0.858 191 R HN 0.388 nan 8.270 nan 0.000 0.435 192 Y N 0.889 121.177 120.300 -0.019 0.000 2.242 192 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 192 Y C 1.782 177.635 175.900 -0.078 0.000 1.137 192 Y CA 0.957 59.035 58.100 -0.036 0.000 1.181 192 Y CB -0.382 38.049 38.460 -0.049 0.000 0.989 192 Y HN 0.112 nan 8.280 nan 0.000 0.527 193 L N 0.255 121.377 121.223 -0.169 0.000 2.046 193 L HA -0.175 4.166 4.340 0.001 0.000 0.208 193 L C 2.237 178.971 176.870 -0.227 0.000 1.077 193 L CA 1.643 56.316 54.840 -0.278 0.000 0.747 193 L CB -0.910 40.992 42.059 -0.261 0.000 0.896 193 L HN 0.277 nan 8.230 nan 0.000 0.432 194 I N -0.499 119.952 120.570 -0.198 0.000 2.163 194 I HA -0.354 3.817 4.170 0.001 0.000 0.243 194 I C 2.577 178.648 176.117 -0.076 0.000 1.085 194 I CA 1.690 62.889 61.300 -0.170 0.000 1.347 194 I CB -0.389 37.418 38.000 -0.321 0.000 1.044 194 I HN 0.311 nan 8.210 nan 0.000 0.408 195 K N 1.276 121.651 120.400 -0.042 0.000 2.057 195 K HA -0.183 4.138 4.320 0.001 0.000 0.207 195 K C 2.169 178.731 176.600 -0.064 0.000 1.049 195 K CA 1.430 57.728 56.287 0.017 0.000 0.931 195 K CB -0.090 32.487 32.500 0.128 0.000 0.714 195 K HN 0.246 nan 8.250 nan 0.000 0.440 196 L N 0.864 121.961 121.223 -0.209 0.000 2.046 196 L HA -0.187 4.154 4.340 0.001 0.000 0.208 196 L C 2.388 179.193 176.870 -0.109 0.000 1.077 196 L CA 0.989 55.685 54.840 -0.240 0.000 0.747 196 L CB -0.361 41.440 42.059 -0.430 0.000 0.896 196 L HN 0.214 nan 8.230 nan 0.000 0.432 197 L N -0.722 120.474 121.223 -0.045 0.000 2.083 197 L HA -0.222 4.119 4.340 0.001 0.000 0.209 197 L C 2.550 179.489 176.870 0.115 0.000 1.083 197 L CA 0.652 55.561 54.840 0.114 0.000 0.752 197 L CB -0.433 41.766 42.059 0.234 0.000 0.899 197 L HN 0.262 nan 8.230 nan 0.000 0.433 198 L N 0.032 121.293 121.223 0.063 0.000 2.042 198 L HA -0.214 4.127 4.340 0.001 0.000 0.210 198 L C 2.274 179.130 176.870 -0.023 0.000 1.076 198 L CA 1.790 56.646 54.840 0.026 0.000 0.749 198 L CB -0.412 41.671 42.059 0.039 0.000 0.893 198 L HN 0.122 nan 8.230 nan 0.000 0.432 199 L N -0.776 120.430 121.223 -0.028 0.000 2.275 199 L HA -0.119 4.222 4.340 0.001 0.000 0.215 199 L C 2.372 179.197 176.870 -0.075 0.000 1.119 199 L CA 0.694 55.507 54.840 -0.046 0.000 0.790 199 L CB -0.644 41.388 42.059 -0.044 0.000 0.919 199 L HN 0.277 nan 8.230 nan 0.000 0.443 200 R N 0.184 120.635 120.500 -0.082 0.000 2.310 200 R HA 0.088 4.429 4.340 0.001 0.000 0.202 200 R C 1.174 177.280 176.300 -0.324 0.000 0.933 200 R CA 0.788 56.806 56.100 -0.137 0.000 1.054 200 R CB 0.346 30.622 30.300 -0.040 0.000 0.985 200 R HN 0.476 nan 8.270 nan 0.000 0.489 201 G N 0.372 109.001 108.800 -0.285 0.000 2.148 201 G HA2 -0.245 3.716 3.960 0.001 0.000 0.203 201 G HA3 -0.245 3.716 3.960 0.001 0.000 0.203 201 G C -0.576 174.038 174.900 -0.476 0.000 0.993 201 G CA -0.432 44.440 45.100 -0.381 0.000 0.661 201 G HN 0.255 nan 8.290 nan 0.000 0.518 202 Y N 0.559 120.792 120.300 -0.112 0.000 2.478 202 Y HA 0.652 5.203 4.550 0.002 0.000 0.329 202 Y C 0.592 176.308 175.900 -0.306 0.000 0.967 202 Y CA -0.910 57.034 58.100 -0.260 0.000 1.255 202 Y CB 1.577 39.916 38.460 -0.202 0.000 1.103 202 Y HN 0.445 nan 8.280 nan 0.000 0.497 203 A N 4.885 127.588 122.820 -0.195 0.000 2.923 203 A HA 0.464 4.785 4.320 0.001 0.000 0.306 203 A C -0.835 176.643 177.584 -0.177 0.000 1.542 203 A CA -0.347 51.618 52.037 -0.119 0.000 1.225 203 A CB -1.061 17.901 19.000 -0.065 0.000 1.147 203 A HN 0.550 nan 8.150 nan 0.000 0.542 204 F N 1.115 121.075 119.950 0.017 0.000 2.427 204 F HA 0.186 4.713 4.527 0.001 0.000 0.352 204 F C 0.951 176.747 175.800 -0.005 0.000 1.100 204 F CA -0.188 57.807 58.000 -0.009 0.000 1.191 204 F CB 0.737 39.698 39.000 -0.064 0.000 1.128 204 F HN 0.635 nan 8.300 nan 0.000 0.533 205 N N 2.390 121.218 118.700 0.214 0.000 2.497 205 N HA -0.017 4.724 4.740 0.001 0.000 0.268 205 N C 1.261 176.901 175.510 0.216 0.000 1.171 205 N CA 0.028 53.194 53.050 0.193 0.000 0.948 205 N CB 0.403 38.982 38.487 0.154 0.000 1.069 205 N HN 0.547 nan 8.380 nan 0.000 0.460 206 H N 1.456 120.625 119.070 0.165 0.000 2.426 206 H HA -0.107 4.450 4.556 0.001 0.000 0.298 206 H C 0.949 176.415 175.328 0.230 0.000 1.107 206 H CA 1.609 57.784 56.048 0.212 0.000 1.298 206 H CB 0.470 30.328 29.762 0.159 0.000 1.377 206 H HN 0.527 nan 8.280 nan 0.000 0.519 207 S N -0.035 115.818 115.700 0.255 0.000 2.438 207 S HA 0.092 4.562 4.470 0.001 0.000 0.220 207 S C 2.447 177.140 174.600 0.155 0.000 1.045 207 S CA 0.404 58.697 58.200 0.155 0.000 0.940 207 S CB -0.108 63.146 63.200 0.089 0.000 0.863 207 S HN 0.449 nan 8.310 nan 0.000 0.539 208 A N 1.781 124.685 122.820 0.140 0.000 1.978 208 A HA -0.120 4.201 4.320 0.001 0.000 0.220 208 A C 1.192 178.857 177.584 0.135 0.000 1.170 208 A CA 1.612 53.721 52.037 0.121 0.000 0.636 208 A CB -0.311 18.754 19.000 0.108 0.000 0.810 208 A HN 0.416 nan 8.150 nan 0.000 0.448 209 D N -2.484 118.013 120.400 0.161 0.000 2.479 209 D HA 0.144 4.785 4.640 0.001 0.000 0.218 209 D C 0.886 177.208 176.300 0.037 0.000 1.177 209 D CA -0.317 53.754 54.000 0.118 0.000 0.830 209 D CB -0.057 40.875 40.800 0.219 0.000 1.014 209 D HN 0.383 nan 8.370 nan 0.000 0.503 210 F N 2.479 122.414 119.950 -0.026 0.000 2.120 210 F HA -0.216 4.311 4.527 0.001 0.000 0.300 210 F C 2.183 177.936 175.800 -0.078 0.000 1.095 210 F CA 1.534 59.501 58.000 -0.055 0.000 1.249 210 F CB 0.436 39.432 39.000 -0.007 0.000 0.995 210 F HN -0.189 nan 8.300 nan 0.000 0.480 211 E N -0.443 119.835 120.200 0.131 0.000 2.106 211 E HA -0.135 4.215 4.350 0.001 0.000 0.192 211 E C 2.267 178.823 176.600 -0.075 0.000 0.984 211 E CA 1.593 58.020 56.400 0.045 0.000 0.806 211 E CB -0.781 28.967 29.700 0.081 0.000 0.750 211 E HN 0.379 nan 8.360 nan 0.000 0.458 212 T N 1.111 115.606 114.554 -0.099 0.000 2.708 212 T HA -0.096 4.255 4.350 0.001 0.000 0.266 212 T C 2.124 176.614 174.700 -0.349 0.000 1.037 212 T CA 1.356 63.365 62.100 -0.152 0.000 1.146 212 T CB -0.215 68.579 68.868 -0.124 0.000 0.865 212 T HN -0.017 nan 8.240 nan 0.000 0.435 213 V N 1.553 121.158 119.914 -0.513 0.000 2.515 213 V HA -0.128 3.993 4.120 0.001 0.000 0.250 213 V C 2.566 178.370 176.094 -0.484 0.000 1.058 213 V CA 1.485 63.407 62.300 -0.630 0.000 1.064 213 V CB -0.682 30.725 31.823 -0.693 0.000 0.675 213 V HN 0.365 nan 8.190 nan 0.000 0.461 214 R N -0.036 120.207 120.500 -0.428 0.000 2.083 214 R HA -0.176 4.165 4.340 0.001 0.000 0.237 214 R C 2.311 178.494 176.300 -0.195 0.000 1.137 214 R CA 1.999 57.922 56.100 -0.295 0.000 0.951 214 R CB -0.246 29.941 30.300 -0.187 0.000 0.851 214 R HN 0.416 nan 8.270 nan 0.000 0.434 215 M N 0.066 119.568 119.600 -0.163 0.000 2.213 215 M HA -0.143 4.338 4.480 0.001 0.000 0.263 215 M C 2.188 178.394 176.300 -0.158 0.000 1.062 215 M CA 1.405 56.659 55.300 -0.077 0.000 1.105 215 M CB -0.126 32.495 32.600 0.036 0.000 1.385 215 M HN 0.211 nan 8.290 nan 0.000 0.417 216 I N -0.005 120.308 120.570 -0.429 0.000 2.202 216 I HA -0.304 3.867 4.170 0.001 0.000 0.242 216 I C 2.581 178.500 176.117 -0.330 0.000 1.091 216 I CA 1.263 62.145 61.300 -0.696 0.000 1.368 216 I CB -0.493 36.986 38.000 -0.869 0.000 1.058 216 I HN 0.304 nan 8.210 nan 0.000 0.410 217 K N 1.388 121.636 120.400 -0.252 0.000 2.020 217 K HA -0.251 4.070 4.320 0.001 0.000 0.212 217 K C 1.964 178.564 176.600 -0.001 0.000 1.050 217 K CA 1.983 58.208 56.287 -0.104 0.000 0.929 217 K CB -0.098 32.347 32.500 -0.091 0.000 0.714 217 K HN 0.330 nan 8.250 nan 0.000 0.443 218 E N 0.188 120.368 120.200 -0.033 0.000 2.110 218 E HA -0.208 4.143 4.350 0.001 0.000 0.193 218 E C 2.098 178.709 176.600 0.019 0.000 0.988 218 E CA 1.136 57.526 56.400 -0.017 0.000 0.804 218 E CB 0.024 29.703 29.700 -0.036 0.000 0.745 218 E HN 0.286 nan 8.360 nan 0.000 0.458 219 K N 0.100 120.517 120.400 0.029 0.000 2.116 219 K HA -0.088 4.233 4.320 0.001 0.000 0.203 219 K C 1.410 178.062 176.600 0.087 0.000 1.052 219 K CA 0.734 57.064 56.287 0.072 0.000 0.952 219 K CB 0.314 32.902 32.500 0.147 0.000 0.729 219 K HN 0.013 nan 8.250 nan 0.000 0.446 220 L N 0.021 121.284 121.223 0.067 0.000 2.717 220 L HA 0.195 4.536 4.340 0.001 0.000 0.239 220 L C 0.295 177.267 176.870 0.169 0.000 1.086 220 L CA 0.210 55.111 54.840 0.102 0.000 0.897 220 L CB 0.074 42.151 42.059 0.030 0.000 1.214 220 L HN 0.081 nan 8.230 nan 0.000 0.508 221 C N 0.696 120.085 119.300 0.148 0.000 2.657 221 C HA 0.392 4.853 4.460 0.001 0.000 0.404 221 C C 0.223 175.428 174.990 0.360 0.000 1.291 221 C CA -0.279 58.831 59.018 0.153 0.000 2.218 221 C CB -0.817 26.998 27.740 0.124 0.000 2.687 221 C HN 0.482 nan 8.230 nan 0.000 0.634 222 Y N -0.954 119.409 120.300 0.105 0.000 2.705 222 Y HA 0.714 5.265 4.550 0.001 0.000 0.332 222 Y C -1.177 174.741 175.900 0.030 0.000 1.221 222 Y CA -1.368 56.818 58.100 0.143 0.000 1.059 222 Y CB 0.439 38.987 38.460 0.147 0.000 1.298 222 Y HN 0.259 nan 8.280 nan 0.000 0.459 223 V N 2.256 122.353 119.914 0.304 0.000 2.394 223 V HA 0.647 4.768 4.120 0.001 0.000 0.282 223 V C 0.627 176.871 176.094 0.250 0.000 1.031 223 V CA -0.143 62.258 62.300 0.168 0.000 0.881 223 V CB 1.019 32.971 31.823 0.216 0.000 0.982 223 V HN 1.059 nan 8.190 nan 0.000 0.451 224 G N 2.224 111.076 108.800 0.087 0.000 2.467 224 G HA2 0.208 4.169 3.960 0.001 0.000 0.257 224 G HA3 0.208 4.169 3.960 0.001 0.000 0.257 224 G C -0.017 174.888 174.900 0.008 0.000 1.227 224 G CA 0.038 45.160 45.100 0.036 0.000 0.835 224 G HN 0.744 nan 8.290 nan 0.000 0.556 225 Y N 1.565 121.808 120.300 -0.094 0.000 2.301 225 Y HA 0.180 4.731 4.550 0.001 0.000 0.295 225 Y C 0.857 176.673 175.900 -0.140 0.000 1.126 225 Y CA 0.715 58.749 58.100 -0.111 0.000 1.154 225 Y CB 0.649 39.065 38.460 -0.073 0.000 1.075 225 Y HN 0.476 nan 8.280 nan 0.000 0.534 226 N N 0.842 119.477 118.700 -0.109 0.000 2.576 226 N HA 0.149 4.890 4.740 0.001 0.000 0.269 226 N C 0.356 175.762 175.510 -0.174 0.000 1.058 226 N CA -0.090 52.848 53.050 -0.187 0.000 0.860 226 N CB 0.601 39.033 38.487 -0.092 0.000 1.249 226 N HN 0.159 nan 8.380 nan 0.000 0.525 227 I N 1.988 122.446 120.570 -0.188 0.000 2.264 227 I HA -0.206 3.965 4.170 0.001 0.000 0.248 227 I C 2.049 178.080 176.117 -0.144 0.000 1.111 227 I CA 1.083 62.272 61.300 -0.186 0.000 1.382 227 I CB -0.633 37.314 38.000 -0.087 0.000 1.060 227 I HN 0.695 nan 8.210 nan 0.000 0.418 228 E N 0.411 120.553 120.200 -0.095 0.000 2.058 228 E HA -0.307 4.044 4.350 0.001 0.000 0.194 228 E C 2.181 178.741 176.600 -0.067 0.000 0.997 228 E CA 1.551 57.916 56.400 -0.058 0.000 0.801 228 E CB 0.086 29.758 29.700 -0.047 0.000 0.746 228 E HN 0.337 nan 8.360 nan 0.000 0.450 229 Q N 0.368 120.117 119.800 -0.085 0.000 2.046 229 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 229 Q C 1.936 177.862 176.000 -0.124 0.000 0.975 229 Q CA 1.543 57.302 55.803 -0.073 0.000 0.836 229 Q CB 0.061 28.772 28.738 -0.045 0.000 0.896 229 Q HN 0.241 nan 8.270 nan 0.000 0.428 230 E N -0.077 119.961 120.200 -0.270 0.000 2.058 230 E HA -0.210 4.140 4.350 0.001 0.000 0.194 230 E C 1.942 178.360 176.600 -0.303 0.000 0.997 230 E CA 1.022 57.101 56.400 -0.536 0.000 0.801 230 E CB -0.127 28.715 29.700 -1.429 0.000 0.746 230 E HN 0.409 nan 8.360 nan 0.000 0.450 231 Q N 0.815 120.532 119.800 -0.137 0.000 2.124 231 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 231 Q C 2.076 178.131 176.000 0.091 0.000 0.977 231 Q CA 1.112 56.999 55.803 0.140 0.000 0.850 231 Q CB -0.193 28.617 28.738 0.121 0.000 0.901 231 Q HN 0.257 nan 8.270 nan 0.000 0.429 232 K N 0.125 120.541 120.400 0.027 0.000 2.026 232 K HA -0.077 4.244 4.320 0.001 0.000 0.208 232 K C 2.249 178.875 176.600 0.044 0.000 1.048 232 K CA 0.846 57.150 56.287 0.028 0.000 0.929 232 K CB -0.148 32.356 32.500 0.007 0.000 0.713 232 K HN 0.135 nan 8.250 nan 0.000 0.439 233 L N 0.198 121.446 121.223 0.042 0.000 2.042 233 L HA -0.223 4.118 4.340 0.001 0.000 0.210 233 L C 2.499 179.436 176.870 0.111 0.000 1.076 233 L CA 1.263 56.144 54.840 0.067 0.000 0.749 233 L CB -0.500 41.598 42.059 0.066 0.000 0.893 233 L HN 0.263 nan 8.230 nan 0.000 0.432 234 A N -0.585 122.339 122.820 0.173 0.000 1.929 234 A HA -0.165 4.156 4.320 0.001 0.000 0.216 234 A C 2.160 179.805 177.584 0.102 0.000 1.176 234 A CA 1.305 53.448 52.037 0.177 0.000 0.628 234 A CB -0.442 18.714 19.000 0.260 0.000 0.816 234 A HN 0.320 nan 8.150 nan 0.000 0.444 235 L N -0.829 120.448 121.223 0.090 0.000 2.209 235 L HA 0.027 4.368 4.340 0.001 0.000 0.207 235 L C 2.037 178.933 176.870 0.043 0.000 1.094 235 L CA 1.592 56.467 54.840 0.058 0.000 0.790 235 L CB -0.059 42.032 42.059 0.053 0.000 0.932 235 L HN 0.449 nan 8.230 nan 0.000 0.447 236 E N -1.824 118.403 120.200 0.044 0.000 2.431 236 E HA 0.076 4.427 4.350 0.001 0.000 0.200 236 E C 0.417 177.036 176.600 0.032 0.000 0.995 236 E CA 0.602 57.022 56.400 0.032 0.000 0.915 236 E CB 0.465 30.181 29.700 0.027 0.000 0.930 236 E HN 0.487 nan 8.360 nan 0.000 0.496 237 T N -2.128 112.451 114.554 0.042 0.000 2.804 237 T HA 0.244 4.595 4.350 0.001 0.000 0.290 237 T C 0.673 175.402 174.700 0.048 0.000 1.099 237 T CA -0.376 61.748 62.100 0.040 0.000 1.011 237 T CB 1.707 70.598 68.868 0.038 0.000 1.291 237 T HN -0.075 nan 8.240 nan 0.000 0.523 238 T N -1.135 113.445 114.554 0.044 0.000 3.129 238 T HA 0.194 4.545 4.350 0.001 0.000 0.267 238 T C 1.889 176.621 174.700 0.055 0.000 1.018 238 T CA 0.447 62.576 62.100 0.048 0.000 0.903 238 T CB -0.532 68.360 68.868 0.039 0.000 1.067 238 T HN 0.927 nan 8.240 nan 0.000 0.549 239 V N -0.561 119.387 119.914 0.056 0.000 2.720 239 V HA 0.072 4.193 4.120 0.001 0.000 0.256 239 V C 1.834 177.974 176.094 0.076 0.000 1.082 239 V CA 0.989 63.321 62.300 0.054 0.000 1.101 239 V CB -0.974 30.874 31.823 0.041 0.000 0.693 239 V HN 0.379 nan 8.190 nan 0.000 0.479 240 L N 0.333 121.622 121.223 0.109 0.000 2.558 240 L HA 0.295 4.635 4.340 0.001 0.000 0.225 240 L C 0.997 177.941 176.870 0.122 0.000 1.128 240 L CA 0.398 55.331 54.840 0.155 0.000 0.868 240 L CB -0.358 41.839 42.059 0.231 0.000 1.006 240 L HN 0.219 nan 8.230 nan 0.000 0.454 241 V N 1.194 121.161 119.914 0.088 0.000 2.470 241 V HA 0.157 4.277 4.120 0.001 0.000 0.276 241 V C 0.274 176.410 176.094 0.070 0.000 1.040 241 V CA -0.348 61.996 62.300 0.074 0.000 1.008 241 V CB 0.689 32.549 31.823 0.062 0.000 0.990 241 V HN 0.146 nan 8.190 nan 0.000 0.477 242 E N 2.610 122.855 120.200 0.074 0.000 2.238 242 E HA 0.488 4.839 4.350 0.001 0.000 0.267 242 E C -0.720 175.928 176.600 0.080 0.000 0.887 242 E CA -0.517 55.928 56.400 0.074 0.000 0.769 242 E CB 2.257 32.009 29.700 0.086 0.000 1.187 242 E HN 0.544 nan 8.360 nan 0.000 0.416 243 S N 1.478 117.221 115.700 0.073 0.000 2.562 243 S HA 0.392 4.863 4.470 0.001 0.000 0.275 243 S C -0.813 173.854 174.600 0.112 0.000 1.281 243 S CA -0.407 57.837 58.200 0.074 0.000 1.045 243 S CB 0.382 63.607 63.200 0.042 0.000 0.962 243 S HN 0.417 nan 8.310 nan 0.000 0.503 244 Y N 1.404 121.684 120.300 -0.034 0.000 2.386 244 Y HA 0.346 4.897 4.550 0.001 0.000 0.334 244 Y C -0.409 175.464 175.900 -0.046 0.000 1.002 244 Y CA -0.510 57.562 58.100 -0.046 0.000 1.068 244 Y CB 1.344 39.761 38.460 -0.070 0.000 1.203 244 Y HN 0.536 nan 8.280 nan 0.000 0.443 245 T N 7.088 121.375 114.554 -0.444 0.000 2.743 245 T HA 0.426 4.777 4.350 0.001 0.000 0.293 245 T C -0.014 174.542 174.700 -0.241 0.000 0.945 245 T CA -0.428 61.516 62.100 -0.260 0.000 1.030 245 T CB 0.153 68.881 68.868 -0.234 0.000 0.912 245 T HN 0.471 nan 8.240 nan 0.000 0.483 246 L N 5.651 126.869 121.223 -0.008 0.000 2.453 246 L HA 0.264 4.605 4.340 0.001 0.000 0.261 246 L C -0.722 176.161 176.870 0.022 0.000 1.179 246 L CA -2.099 52.791 54.840 0.083 0.000 0.813 246 L CB 0.419 42.565 42.059 0.144 0.000 1.110 246 L HN 0.393 nan 8.230 nan 0.000 0.466 247 P HA -0.187 nan 4.420 nan 0.000 0.219 247 P C 0.414 177.726 177.300 0.019 0.000 1.146 247 P CA 1.290 64.404 63.100 0.023 0.000 0.808 247 P CB -0.135 31.590 31.700 0.042 0.000 0.779 248 D N -1.981 118.438 120.400 0.033 0.000 2.319 248 D HA 0.198 4.839 4.640 0.001 0.000 0.230 248 D C 1.430 177.738 176.300 0.013 0.000 1.094 248 D CA 0.370 54.385 54.000 0.024 0.000 0.856 248 D CB -0.688 40.131 40.800 0.032 0.000 0.915 248 D HN 0.252 nan 8.370 nan 0.000 0.517 249 G N 0.169 108.971 108.800 0.003 0.000 2.284 249 G HA2 -0.347 3.614 3.960 0.001 0.000 0.247 249 G HA3 -0.347 3.614 3.960 0.001 0.000 0.247 249 G C 0.455 175.354 174.900 -0.002 0.000 1.012 249 G CA -0.148 44.948 45.100 -0.007 0.000 0.618 249 G HN 0.448 nan 8.290 nan 0.000 0.521 250 R N 0.275 120.783 120.500 0.013 0.000 2.570 250 R HA 0.470 4.811 4.340 0.001 0.000 0.277 250 R C 0.235 176.545 176.300 0.017 0.000 1.039 250 R CA 0.235 56.348 56.100 0.021 0.000 1.065 250 R CB 0.448 30.767 30.300 0.032 0.000 0.964 250 R HN 0.355 nan 8.270 nan 0.000 0.428 251 I N 5.381 125.962 120.570 0.018 0.000 2.339 251 I HA 0.282 4.452 4.170 0.001 0.000 0.290 251 I C 0.465 176.599 176.117 0.027 0.000 0.994 251 I CA -0.607 60.703 61.300 0.016 0.000 1.191 251 I CB 1.069 39.075 38.000 0.010 0.000 1.343 251 I HN 0.519 nan 8.210 nan 0.000 0.458 252 I N 3.392 123.960 120.570 -0.003 0.000 2.947 252 I HA 0.562 4.732 4.170 0.001 0.000 0.314 252 I C -0.694 175.429 176.117 0.010 0.000 1.028 252 I CA -0.831 60.413 61.300 -0.094 0.000 1.077 252 I CB 1.494 39.154 38.000 -0.567 0.000 1.274 252 I HN 0.413 nan 8.210 nan 0.000 0.485 253 K N 3.209 123.661 120.400 0.087 0.000 2.394 253 K HA 0.607 4.928 4.320 0.001 0.000 0.260 253 K C -1.506 175.167 176.600 0.120 0.000 0.967 253 K CA -0.707 55.648 56.287 0.113 0.000 0.855 253 K CB 2.443 35.023 32.500 0.133 0.000 1.101 253 K HN 0.473 nan 8.250 nan 0.000 0.433 254 V N 2.038 121.990 119.914 0.063 0.000 2.495 254 V HA 0.507 4.628 4.120 0.001 0.000 0.298 254 V C 0.503 176.612 176.094 0.026 0.000 1.031 254 V CA -0.476 61.840 62.300 0.028 0.000 0.871 254 V CB 1.489 33.289 31.823 -0.038 0.000 0.988 254 V HN 1.042 nan 8.190 nan 0.000 0.432 255 G N 2.620 111.419 108.800 -0.002 0.000 3.054 255 G HA2 0.437 4.398 3.960 0.001 0.000 0.201 255 G HA3 0.437 4.398 3.960 0.001 0.000 0.201 255 G C 1.223 176.073 174.900 -0.084 0.000 1.694 255 G CA 0.440 45.544 45.100 0.006 0.000 0.742 255 G HN 0.876 nan 8.290 nan 0.000 0.790 256 G N 1.369 110.085 108.800 -0.140 0.000 2.507 256 G HA2 -0.218 3.743 3.960 0.001 0.000 0.221 256 G HA3 -0.218 3.743 3.960 0.001 0.000 0.221 256 G C 1.459 175.854 174.900 -0.841 0.000 1.119 256 G CA 1.743 46.559 45.100 -0.473 0.000 0.751 256 G HN 0.619 nan 8.290 nan 0.000 0.574 257 E N 1.009 120.924 120.200 -0.476 0.000 2.331 257 E HA -0.166 4.185 4.350 0.001 0.000 0.199 257 E C 2.238 178.558 176.600 -0.465 0.000 1.008 257 E CA 0.686 56.809 56.400 -0.461 0.000 0.843 257 E CB -0.447 29.075 29.700 -0.296 0.000 0.761 257 E HN 0.470 nan 8.360 nan 0.000 0.507 258 R N 0.273 120.528 120.500 -0.408 0.000 2.081 258 R HA -0.105 4.236 4.340 0.001 0.000 0.235 258 R C 2.407 178.393 176.300 -0.523 0.000 1.131 258 R CA 2.100 58.008 56.100 -0.321 0.000 0.960 258 R CB -0.495 29.750 30.300 -0.092 0.000 0.856 258 R HN 0.433 nan 8.270 nan 0.000 0.436 259 F N -0.523 119.055 119.950 -0.620 0.000 2.656 259 F HA 0.294 4.822 4.527 0.002 0.000 0.291 259 F C 1.516 177.125 175.800 -0.318 0.000 1.122 259 F CA -0.198 57.416 58.000 -0.642 0.000 1.427 259 F CB -0.158 38.430 39.000 -0.686 0.000 1.125 259 F HN -0.181 nan 8.300 nan 0.000 0.583 260 E N 1.636 121.446 120.200 -0.650 0.000 2.051 260 E HA -0.141 4.210 4.350 0.001 0.000 0.192 260 E C 2.497 179.010 176.600 -0.146 0.000 0.991 260 E CA 1.198 57.397 56.400 -0.336 0.000 0.799 260 E CB -0.324 29.090 29.700 -0.476 0.000 0.748 260 E HN 0.500 nan 8.360 nan 0.000 0.449 261 A N 1.767 124.418 122.820 -0.281 0.000 1.851 261 A HA -0.148 4.172 4.320 0.001 0.000 0.216 261 A C -0.271 177.323 177.584 0.016 0.000 1.195 261 A CA 1.570 53.521 52.037 -0.142 0.000 0.622 261 A CB -1.643 17.221 19.000 -0.227 0.000 0.831 261 A HN 0.148 nan 8.150 nan 0.000 0.444 262 P HA -0.103 nan 4.420 nan 0.000 0.222 262 P C 1.118 178.426 177.300 0.012 0.000 1.147 262 P CA 1.392 64.358 63.100 -0.224 0.000 0.790 262 P CB 0.012 31.359 31.700 -0.588 0.000 0.780 263 E N 0.483 120.737 120.200 0.090 0.000 2.267 263 E HA -0.166 4.185 4.350 0.001 0.000 0.197 263 E C 1.861 178.555 176.600 0.156 0.000 0.998 263 E CA 1.159 57.670 56.400 0.186 0.000 0.830 263 E CB -1.090 28.705 29.700 0.159 0.000 0.751 263 E HN 0.100 nan 8.360 nan 0.000 0.491 264 A N 0.132 122.992 122.820 0.066 0.000 2.024 264 A HA -0.139 4.182 4.320 0.001 0.000 0.220 264 A C 2.111 179.657 177.584 -0.063 0.000 1.164 264 A CA 1.142 53.130 52.037 -0.081 0.000 0.643 264 A CB -0.591 18.301 19.000 -0.180 0.000 0.806 264 A HN 0.365 nan 8.150 nan 0.000 0.451 265 L N -2.385 118.808 121.223 -0.050 0.000 2.191 265 L HA -0.128 4.212 4.340 0.001 0.000 0.212 265 L C 1.886 178.539 176.870 -0.363 0.000 1.103 265 L CA 1.110 55.818 54.840 -0.221 0.000 0.769 265 L CB -0.314 41.550 42.059 -0.326 0.000 0.908 265 L HN 0.460 nan 8.230 nan 0.000 0.438 266 F N -1.410 118.535 119.950 -0.010 0.000 2.717 266 F HA 0.145 4.673 4.527 0.002 0.000 0.297 266 F C 0.936 176.740 175.800 0.007 0.000 1.113 266 F CA -0.038 57.965 58.000 0.005 0.000 1.319 266 F CB 0.415 39.419 39.000 0.007 0.000 1.097 266 F HN -0.053 nan 8.300 nan 0.000 0.595 267 Q N 0.475 120.350 119.800 0.125 0.000 3.300 267 Q HA 0.196 4.537 4.340 0.001 0.000 0.271 267 Q C -2.151 173.795 176.000 -0.089 0.000 0.926 267 Q CA -1.517 54.322 55.803 0.061 0.000 0.788 267 Q CB 1.277 30.033 28.738 0.029 0.000 1.385 267 Q HN 0.002 nan 8.270 nan 0.000 0.424 268 P HA -0.230 nan 4.420 nan 0.000 0.219 268 P C 0.905 178.144 177.300 -0.101 0.000 1.146 268 P CA 1.417 64.469 63.100 -0.080 0.000 0.808 268 P CB 0.064 31.749 31.700 -0.026 0.000 0.779 269 H N -0.794 118.240 119.070 -0.059 0.000 2.457 269 H HA -0.082 4.475 4.556 0.002 0.000 0.297 269 H C 1.684 176.956 175.328 -0.095 0.000 1.092 269 H CA 0.974 56.987 56.048 -0.058 0.000 1.309 269 H CB -1.590 28.154 29.762 -0.030 0.000 1.382 269 H HN 0.055 nan 8.280 nan 0.000 0.535 270 L N 0.593 121.345 121.223 -0.785 0.000 2.189 270 L HA -0.138 4.202 4.340 0.001 0.000 0.214 270 L C 1.741 178.288 176.870 -0.539 0.000 1.097 270 L CA 1.637 56.089 54.840 -0.648 0.000 0.764 270 L CB -0.418 41.258 42.059 -0.638 0.000 0.900 270 L HN 0.598 nan 8.230 nan 0.000 0.436 271 I N -4.655 115.648 120.570 -0.446 0.000 3.877 271 I HA 0.276 4.447 4.170 0.001 0.000 0.332 271 I C 0.381 176.413 176.117 -0.141 0.000 1.525 271 I CA -0.355 60.750 61.300 -0.325 0.000 1.146 271 I CB 0.094 37.893 38.000 -0.336 0.000 1.137 271 I HN 0.108 nan 8.210 nan 0.000 0.424 272 N N 1.712 120.354 118.700 -0.096 0.000 2.756 272 N HA -0.133 4.608 4.740 0.001 0.000 0.248 272 N C -1.019 174.479 175.510 -0.020 0.000 1.062 272 N CA 0.524 53.559 53.050 -0.026 0.000 0.696 272 N CB -0.767 37.711 38.487 -0.014 0.000 0.946 272 N HN 0.373 nan 8.380 nan 0.000 0.548 273 V N 0.684 120.583 119.914 -0.024 0.000 2.604 273 V HA 0.350 4.471 4.120 0.001 0.000 0.305 273 V C 0.440 176.539 176.094 0.008 0.000 1.043 273 V CA -0.870 61.420 62.300 -0.016 0.000 0.888 273 V CB 2.139 33.940 31.823 -0.037 0.000 0.995 273 V HN 0.089 nan 8.190 nan 0.000 0.429 274 E N 1.946 122.152 120.200 0.009 0.000 2.343 274 E HA 0.700 5.051 4.350 0.001 0.000 0.269 274 E C 0.306 176.914 176.600 0.014 0.000 1.047 274 E CA 0.900 57.311 56.400 0.018 0.000 0.874 274 E CB 1.731 31.438 29.700 0.012 0.000 1.033 274 E HN 1.018 nan 8.360 nan 0.000 0.409 275 G N 0.387 109.200 108.800 0.022 0.000 2.362 275 G HA2 0.007 3.968 3.960 0.001 0.000 0.288 275 G HA3 0.007 3.968 3.960 0.001 0.000 0.288 275 G C -0.144 174.777 174.900 0.035 0.000 1.305 275 G CA -0.141 44.972 45.100 0.021 0.000 0.910 275 G HN 0.594 nan 8.290 nan 0.000 0.518 276 V N -2.587 117.350 119.914 0.038 0.000 3.502 276 V HA 0.690 4.810 4.120 0.001 0.000 0.288 276 V C 1.148 177.279 176.094 0.063 0.000 1.461 276 V CA 0.758 63.092 62.300 0.057 0.000 1.029 276 V CB 0.018 31.882 31.823 0.067 0.000 0.843 276 V HN 2.858 nan 8.190 nan 0.000 0.438 277 G N -0.070 108.746 108.800 0.027 0.000 2.712 277 G HA2 -0.023 3.938 3.960 0.001 0.000 0.686 277 G HA3 -0.023 3.938 3.960 0.001 0.000 0.686 277 G C 0.080 174.949 174.900 -0.052 0.000 1.181 277 G CA -0.034 45.058 45.100 -0.013 0.000 0.762 277 G HN 0.849 nan 8.290 nan 0.000 0.641 278 V N 1.677 121.470 119.914 -0.202 0.000 2.313 278 V HA -0.162 3.959 4.120 0.001 0.000 0.253 278 V C 3.065 179.135 176.094 -0.041 0.000 1.070 278 V CA 4.060 66.249 62.300 -0.186 0.000 1.057 278 V CB -0.923 30.681 31.823 -0.365 0.000 0.653 278 V HN 2.177 nan 8.190 nan 0.000 0.450 279 A N -1.023 121.819 122.820 0.037 0.000 1.840 279 A HA -0.233 4.088 4.320 0.001 0.000 0.214 279 A C 2.206 179.910 177.584 0.201 0.000 1.198 279 A CA 1.768 53.927 52.037 0.203 0.000 0.608 279 A CB -0.774 18.443 19.000 0.362 0.000 0.839 279 A HN 0.695 nan 8.150 nan 0.000 0.443 280 E N -0.289 120.015 120.200 0.173 0.000 2.130 280 E HA -0.207 4.144 4.350 0.001 0.000 0.196 280 E C 1.934 178.662 176.600 0.214 0.000 0.998 280 E CA 1.214 57.728 56.400 0.190 0.000 0.806 280 E CB -0.222 29.559 29.700 0.135 0.000 0.738 280 E HN 0.582 nan 8.360 nan 0.000 0.459 281 L N 0.309 121.611 121.223 0.131 0.000 2.017 281 L HA -0.189 4.152 4.340 0.001 0.000 0.208 281 L C 2.501 179.433 176.870 0.104 0.000 1.073 281 L CA 0.963 55.858 54.840 0.091 0.000 0.745 281 L CB -0.256 41.827 42.059 0.039 0.000 0.894 281 L HN 0.311 nan 8.230 nan 0.000 0.432 282 L N -0.672 120.628 121.223 0.128 0.000 2.042 282 L HA -0.280 4.061 4.340 0.001 0.000 0.210 282 L C 2.250 179.243 176.870 0.205 0.000 1.076 282 L CA 1.885 56.807 54.840 0.137 0.000 0.749 282 L CB -0.882 41.280 42.059 0.172 0.000 0.893 282 L HN 0.263 nan 8.230 nan 0.000 0.432 283 F N 0.786 120.816 119.950 0.133 0.000 2.069 283 F HA -0.250 4.278 4.527 0.001 0.000 0.298 283 F C 2.275 178.149 175.800 0.123 0.000 1.113 283 F CA 2.284 60.394 58.000 0.182 0.000 1.214 283 F CB -0.763 38.332 39.000 0.159 0.000 0.978 283 F HN 0.292 nan 8.300 nan 0.000 0.474 284 N N -1.004 117.719 118.700 0.039 0.000 2.205 284 N HA -0.192 4.549 4.740 0.001 0.000 0.186 284 N C 1.596 177.036 175.510 -0.116 0.000 1.015 284 N CA 1.681 54.676 53.050 -0.091 0.000 0.862 284 N CB -0.280 38.227 38.487 0.033 0.000 0.986 284 N HN 0.316 nan 8.380 nan 0.000 0.429 285 T N 1.127 115.637 114.554 -0.074 0.000 2.777 285 T HA -0.018 4.332 4.350 0.001 0.000 0.266 285 T C 1.963 176.573 174.700 -0.150 0.000 1.040 285 T CA 0.759 62.798 62.100 -0.101 0.000 1.141 285 T CB -0.076 68.728 68.868 -0.106 0.000 0.868 285 T HN 0.194 nan 8.240 nan 0.000 0.444 286 I N 0.645 121.105 120.570 -0.182 0.000 2.286 286 I HA -0.105 4.066 4.170 0.001 0.000 0.245 286 I C 2.834 178.817 176.117 -0.222 0.000 1.104 286 I CA 0.822 61.983 61.300 -0.231 0.000 1.397 286 I CB -0.309 37.457 38.000 -0.390 0.000 1.072 286 I HN 0.083 nan 8.210 nan 0.000 0.417 287 Q N 0.773 120.385 119.800 -0.313 0.000 2.124 287 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 287 Q C 2.327 178.225 176.000 -0.169 0.000 0.977 287 Q CA 1.911 57.531 55.803 -0.305 0.000 0.850 287 Q CB -0.366 28.022 28.738 -0.584 0.000 0.901 287 Q HN 0.560 nan 8.270 nan 0.000 0.429 288 A N 0.159 122.896 122.820 -0.138 0.000 2.021 288 A HA 0.309 4.630 4.320 0.001 0.000 0.216 288 A C 1.406 178.966 177.584 -0.039 0.000 1.163 288 A CA 0.756 52.749 52.037 -0.074 0.000 0.676 288 A CB -0.354 18.613 19.000 -0.055 0.000 0.818 288 A HN 0.310 nan 8.150 nan 0.000 0.453 289 A N 0.656 123.458 122.820 -0.029 0.000 2.245 289 A HA 0.330 4.651 4.320 0.001 0.000 0.279 289 A C -0.141 177.433 177.584 -0.017 0.000 1.290 289 A CA 0.177 52.225 52.037 0.019 0.000 0.819 289 A CB -0.562 18.498 19.000 0.101 0.000 1.173 289 A HN 0.497 nan 8.150 nan 0.000 0.508 290 D N -0.497 119.876 120.400 -0.045 0.000 2.472 290 D HA 0.187 4.828 4.640 0.001 0.000 0.237 290 D C 0.981 177.201 176.300 -0.133 0.000 1.141 290 D CA -0.261 53.668 54.000 -0.119 0.000 0.875 290 D CB 0.355 41.009 40.800 -0.244 0.000 1.192 290 D HN 0.252 nan 8.370 nan 0.000 0.450 291 I N 1.347 121.857 120.570 -0.100 0.000 2.500 291 I HA -0.131 4.040 4.170 0.001 0.000 0.252 291 I C 0.994 177.051 176.117 -0.100 0.000 1.142 291 I CA 1.001 62.255 61.300 -0.076 0.000 1.451 291 I CB -0.629 37.346 38.000 -0.042 0.000 1.093 291 I HN 0.373 nan 8.210 nan 0.000 0.430 292 D N 0.523 120.843 120.400 -0.133 0.000 2.324 292 D HA -0.002 4.639 4.640 0.001 0.000 0.235 292 D C 1.663 177.832 176.300 -0.219 0.000 1.095 292 D CA 0.646 54.570 54.000 -0.127 0.000 0.871 292 D CB 0.128 40.880 40.800 -0.082 0.000 0.906 292 D HN 0.439 nan 8.370 nan 0.000 0.522 293 T N -4.463 109.882 114.554 -0.347 0.000 3.046 293 T HA 0.148 4.499 4.350 0.001 0.000 0.270 293 T C 1.656 176.046 174.700 -0.516 0.000 0.920 293 T CA -0.420 61.327 62.100 -0.588 0.000 0.874 293 T CB 0.632 68.811 68.868 -1.148 0.000 1.214 293 T HN -0.142 nan 8.240 nan 0.000 0.536 294 R N 1.600 121.940 120.500 -0.268 0.000 2.143 294 R HA -0.128 4.213 4.340 0.001 0.000 0.239 294 R C 2.546 178.805 176.300 -0.068 0.000 1.126 294 R CA 2.255 58.264 56.100 -0.152 0.000 0.927 294 R CB -0.695 29.570 30.300 -0.059 0.000 0.860 294 R HN 0.371 nan 8.270 nan 0.000 0.433 295 S N 0.209 115.930 115.700 0.036 0.000 2.359 295 S HA -0.223 4.248 4.470 0.001 0.000 0.222 295 S C 1.769 176.462 174.600 0.155 0.000 1.038 295 S CA 1.720 60.006 58.200 0.144 0.000 1.051 295 S CB -0.308 62.954 63.200 0.104 0.000 0.944 295 S HN 0.325 nan 8.310 nan 0.000 0.433 296 E N 0.668 120.892 120.200 0.040 0.000 2.097 296 E HA -0.118 4.233 4.350 0.001 0.000 0.196 296 E C 1.693 178.409 176.600 0.194 0.000 1.000 296 E CA 1.471 57.903 56.400 0.053 0.000 0.804 296 E CB -0.417 29.208 29.700 -0.124 0.000 0.740 296 E HN 0.627 nan 8.360 nan 0.000 0.454 297 F N -0.970 118.992 119.950 0.021 0.000 2.046 297 F HA -0.281 4.247 4.527 0.002 0.000 0.297 297 F C 2.135 178.019 175.800 0.140 0.000 1.123 297 F CA 1.140 59.143 58.000 0.005 0.000 1.199 297 F CB -0.477 38.420 39.000 -0.171 0.000 0.972 297 F HN 0.134 nan 8.300 nan 0.000 0.474 298 Y N 0.612 121.127 120.300 0.358 0.000 2.151 298 Y HA -0.305 4.245 4.550 0.001 0.000 0.284 298 Y C 2.193 178.288 175.900 0.324 0.000 1.166 298 Y CA 1.434 59.719 58.100 0.309 0.000 1.163 298 Y CB -0.335 38.250 38.460 0.208 0.000 0.974 298 Y HN 0.101 nan 8.280 nan 0.000 0.511 299 K N -0.577 120.097 120.400 0.456 0.000 2.458 299 K HA 0.004 4.325 4.320 0.001 0.000 0.194 299 K C -0.516 176.147 176.600 0.105 0.000 1.024 299 K CA 0.762 57.213 56.287 0.273 0.000 1.108 299 K CB -0.110 32.530 32.500 0.233 0.000 0.846 299 K HN 0.363 nan 8.250 nan 0.000 0.518 300 H N 0.546 119.735 119.070 0.199 0.000 2.767 300 H HA 0.366 4.923 4.556 0.001 0.000 0.235 300 H C -0.973 174.438 175.328 0.139 0.000 1.256 300 H CA -0.525 55.616 56.048 0.155 0.000 0.957 300 H CB 0.227 30.091 29.762 0.169 0.000 2.117 300 H HN 0.057 nan 8.280 nan 0.000 0.602 301 I N 1.165 121.851 120.570 0.193 0.000 2.441 301 I HA 0.165 4.336 4.170 0.001 0.000 0.287 301 I C -0.207 175.964 176.117 0.090 0.000 1.049 301 I CA -0.375 61.010 61.300 0.141 0.000 1.381 301 I CB 1.184 39.282 38.000 0.164 0.000 1.409 301 I HN 0.042 nan 8.210 nan 0.000 0.523 302 V N 7.798 127.756 119.914 0.074 0.000 2.709 302 V HA 0.444 4.565 4.120 0.001 0.000 0.308 302 V C -0.630 175.490 176.094 0.044 0.000 1.062 302 V CA -0.717 61.615 62.300 0.054 0.000 0.901 302 V CB 2.034 33.891 31.823 0.057 0.000 1.003 302 V HN 0.390 nan 8.190 nan 0.000 0.425 303 L N 4.639 125.886 121.223 0.041 0.000 2.334 303 L HA 0.688 5.029 4.340 0.001 0.000 0.277 303 L C 0.203 177.090 176.870 0.028 0.000 1.075 303 L CA 0.452 55.315 54.840 0.039 0.000 0.804 303 L CB 1.386 43.472 42.059 0.046 0.000 1.174 303 L HN 0.827 nan 8.230 nan 0.000 0.438 304 S N 0.918 116.633 115.700 0.025 0.000 2.541 304 S HA 0.848 5.319 4.470 0.001 0.000 0.271 304 S C -0.522 174.085 174.600 0.012 0.000 1.133 304 S CA 0.289 58.500 58.200 0.018 0.000 0.876 304 S CB 1.770 64.982 63.200 0.020 0.000 1.105 304 S HN 1.256 nan 8.310 nan 0.000 0.470 305 G N 1.602 110.404 108.800 0.004 0.000 2.619 305 G HA2 0.195 4.155 3.960 0.001 0.000 0.686 305 G HA3 0.195 4.155 3.960 0.001 0.000 0.686 305 G C 0.617 175.501 174.900 -0.027 0.000 1.256 305 G CA -0.032 45.065 45.100 -0.005 0.000 0.826 305 G HN 1.554 nan 8.290 nan 0.000 0.619 306 G N -0.827 107.951 108.800 -0.037 0.000 2.484 306 G HA2 0.239 4.200 3.960 0.001 0.000 0.218 306 G HA3 0.239 4.200 3.960 0.001 0.000 0.218 306 G C 1.696 176.515 174.900 -0.135 0.000 1.130 306 G CA 1.844 46.900 45.100 -0.073 0.000 0.784 306 G HN 1.852 nan 8.290 nan 0.000 0.543 307 S N 0.467 116.113 115.700 -0.089 0.000 2.679 307 S HA 0.117 4.588 4.470 0.001 0.000 0.233 307 S C 1.687 176.275 174.600 -0.020 0.000 0.951 307 S CA 0.853 59.000 58.200 -0.088 0.000 0.973 307 S CB -0.277 62.943 63.200 0.033 0.000 0.778 307 S HN 0.386 nan 8.310 nan 0.000 0.477 308 T N -1.716 112.810 114.554 -0.048 0.000 3.091 308 T HA 0.373 4.723 4.350 0.001 0.000 0.277 308 T C 1.050 175.757 174.700 0.012 0.000 0.996 308 T CA -0.346 61.775 62.100 0.036 0.000 0.897 308 T CB -0.148 68.743 68.868 0.038 0.000 1.109 308 T HN 0.340 nan 8.240 nan 0.000 0.534 309 M N 0.590 120.123 119.600 -0.111 0.000 2.495 309 M HA 0.311 4.792 4.480 0.001 0.000 0.237 309 M C -0.651 175.617 176.300 -0.052 0.000 1.131 309 M CA -0.258 54.991 55.300 -0.085 0.000 1.032 309 M CB -0.214 32.315 32.600 -0.118 0.000 1.513 309 M HN 0.175 nan 8.290 nan 0.000 0.488 310 Y N 2.002 122.350 120.300 0.080 0.000 2.721 310 Y HA 0.056 4.607 4.550 0.002 0.000 0.329 310 Y C -1.876 174.098 175.900 0.123 0.000 1.211 310 Y CA -1.956 56.213 58.100 0.115 0.000 1.512 310 Y CB -0.758 37.788 38.460 0.143 0.000 1.249 310 Y HN 0.042 nan 8.280 nan 0.000 0.549 311 P HA 0.033 nan 4.420 nan 0.000 0.262 311 P C 0.842 178.263 177.300 0.202 0.000 1.182 311 P CA 1.710 64.910 63.100 0.168 0.000 0.761 311 P CB 0.480 32.236 31.700 0.093 0.000 0.795 312 G N 2.205 111.084 108.800 0.132 0.000 2.217 312 G HA2 -0.332 3.629 3.960 0.001 0.000 0.246 312 G HA3 -0.332 3.629 3.960 0.001 0.000 0.246 312 G C 0.741 175.747 174.900 0.177 0.000 0.990 312 G CA 0.267 45.447 45.100 0.133 0.000 0.627 312 G HN 0.556 nan 8.290 nan 0.000 0.522 313 L N 2.065 123.420 121.223 0.220 0.000 1.997 313 L HA 0.043 4.384 4.340 0.001 0.000 0.216 313 L C 0.475 177.474 176.870 0.216 0.000 1.074 313 L CA 3.641 58.638 54.840 0.262 0.000 0.763 313 L CB -1.205 41.025 42.059 0.284 0.000 0.890 313 L HN 0.270 nan 8.230 nan 0.000 0.434 314 P HA -0.112 nan 4.420 nan 0.000 0.215 314 P C 1.779 179.136 177.300 0.095 0.000 1.153 314 P CA 1.909 65.070 63.100 0.102 0.000 0.853 314 P CB -0.081 31.649 31.700 0.050 0.000 0.788 315 S N -0.649 115.112 115.700 0.102 0.000 2.383 315 S HA -0.135 4.336 4.470 0.001 0.000 0.227 315 S C 2.041 176.806 174.600 0.276 0.000 1.026 315 S CA 1.096 59.380 58.200 0.140 0.000 0.981 315 S CB -0.572 62.651 63.200 0.038 0.000 0.818 315 S HN 0.046 nan 8.310 nan 0.000 0.472 316 R N 1.888 122.517 120.500 0.216 0.000 2.066 316 R HA 0.096 4.437 4.340 0.001 0.000 0.232 316 R C 2.007 178.327 176.300 0.032 0.000 1.131 316 R CA 1.361 57.478 56.100 0.028 0.000 0.955 316 R CB -1.122 29.093 30.300 -0.143 0.000 0.851 316 R HN 0.389 nan 8.270 nan 0.000 0.432 317 L N 0.332 121.672 121.223 0.194 0.000 2.013 317 L HA -0.216 4.125 4.340 0.001 0.000 0.212 317 L C 2.433 179.437 176.870 0.224 0.000 1.073 317 L CA 2.063 57.066 54.840 0.272 0.000 0.753 317 L CB -0.536 41.684 42.059 0.269 0.000 0.890 317 L HN 0.347 nan 8.230 nan 0.000 0.432 318 E N -0.403 119.897 120.200 0.167 0.000 2.058 318 E HA -0.289 4.062 4.350 0.001 0.000 0.194 318 E C 2.284 179.051 176.600 0.279 0.000 0.997 318 E CA 1.382 57.883 56.400 0.169 0.000 0.801 318 E CB -0.106 29.538 29.700 -0.094 0.000 0.746 318 E HN 0.303 nan 8.360 nan 0.000 0.450 319 R N 1.048 121.632 120.500 0.140 0.000 2.073 319 R HA -0.193 4.147 4.340 0.001 0.000 0.234 319 R C 2.146 178.436 176.300 -0.017 0.000 1.134 319 R CA 1.764 57.881 56.100 0.028 0.000 0.952 319 R CB -0.034 30.131 30.300 -0.226 0.000 0.850 319 R HN 0.068 nan 8.270 nan 0.000 0.433 320 E N 0.126 120.314 120.200 -0.020 0.000 2.110 320 E HA -0.158 4.193 4.350 0.001 0.000 0.193 320 E C 1.918 178.494 176.600 -0.041 0.000 0.988 320 E CA 1.228 57.609 56.400 -0.032 0.000 0.804 320 E CB -0.007 29.714 29.700 0.034 0.000 0.745 320 E HN 0.371 nan 8.360 nan 0.000 0.458 321 L N 0.492 121.737 121.223 0.036 0.000 2.093 321 L HA -0.169 4.172 4.340 0.001 0.000 0.208 321 L C 2.412 179.131 176.870 -0.252 0.000 1.085 321 L CA 0.957 55.744 54.840 -0.088 0.000 0.755 321 L CB -0.428 41.655 42.059 0.039 0.000 0.904 321 L HN 0.072 nan 8.230 nan 0.000 0.435 322 K N 0.254 120.572 120.400 -0.136 0.000 2.032 322 K HA -0.217 4.104 4.320 0.001 0.000 0.209 322 K C 2.050 178.584 176.600 -0.109 0.000 1.048 322 K CA 1.494 57.699 56.287 -0.136 0.000 0.927 322 K CB -0.276 32.230 32.500 0.010 0.000 0.712 322 K HN 0.487 nan 8.250 nan 0.000 0.441 323 Q N 0.563 120.294 119.800 -0.116 0.000 2.119 323 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 323 Q C 2.313 178.204 176.000 -0.182 0.000 0.972 323 Q CA 0.976 56.706 55.803 -0.121 0.000 0.847 323 Q CB -0.103 28.566 28.738 -0.116 0.000 0.903 323 Q HN 0.270 nan 8.270 nan 0.000 0.433 324 L N -0.954 120.078 121.223 -0.319 0.000 2.044 324 L HA -0.163 4.178 4.340 0.001 0.000 0.205 324 L C 2.314 178.869 176.870 -0.524 0.000 1.075 324 L CA 1.055 55.540 54.840 -0.593 0.000 0.747 324 L CB -0.396 40.955 42.059 -1.181 0.000 0.903 324 L HN 0.212 nan 8.230 nan 0.000 0.435 325 Y N 0.527 120.527 120.300 -0.500 0.000 2.181 325 Y HA -0.283 4.268 4.550 0.001 0.000 0.288 325 Y C 2.418 178.264 175.900 -0.089 0.000 1.146 325 Y CA 1.656 59.665 58.100 -0.152 0.000 1.164 325 Y CB -0.012 38.318 38.460 -0.216 0.000 0.982 325 Y HN 0.079 nan 8.280 nan 0.000 0.515 326 L N -0.154 121.078 121.223 0.016 0.000 2.083 326 L HA -0.186 4.155 4.340 0.001 0.000 0.209 326 L C 2.316 179.150 176.870 -0.060 0.000 1.083 326 L CA 2.338 57.172 54.840 -0.009 0.000 0.752 326 L CB -0.434 41.621 42.059 -0.007 0.000 0.899 326 L HN 0.379 nan 8.230 nan 0.000 0.433 327 E N -0.293 119.859 120.200 -0.080 0.000 2.102 327 E HA -0.102 4.249 4.350 0.001 0.000 0.190 327 E C 1.821 178.391 176.600 -0.050 0.000 0.971 327 E CA 0.307 56.669 56.400 -0.064 0.000 0.821 327 E CB 0.119 29.777 29.700 -0.070 0.000 0.777 327 E HN 0.459 nan 8.360 nan 0.000 0.460 328 R N -0.262 120.214 120.500 -0.040 0.000 2.393 328 R HA 0.169 4.510 4.340 0.001 0.000 0.244 328 R C 0.831 177.141 176.300 0.017 0.000 0.920 328 R CA -0.006 56.117 56.100 0.038 0.000 1.076 328 R CB 1.230 31.634 30.300 0.173 0.000 1.119 328 R HN 0.084 nan 8.270 nan 0.000 0.524 329 V N -0.499 119.346 119.914 -0.115 0.000 3.332 329 V HA 0.203 4.324 4.120 0.001 0.000 0.263 329 V C 0.401 176.356 176.094 -0.232 0.000 1.562 329 V CA 0.386 62.538 62.300 -0.246 0.000 1.040 329 V CB 0.435 31.882 31.823 -0.626 0.000 0.857 329 V HN 0.046 nan 8.190 nan 0.000 0.428 330 L N -1.296 119.821 121.223 -0.177 0.000 2.532 330 L HA 0.679 5.020 4.340 0.001 0.000 0.245 330 L C 0.820 177.656 176.870 -0.058 0.000 1.319 330 L CA -0.440 54.341 54.840 -0.099 0.000 1.365 330 L CB 0.819 42.834 42.059 -0.073 0.000 1.736 330 L HN -0.198 nan 8.230 nan 0.000 0.517 331 K N -0.558 119.821 120.400 -0.034 0.000 3.130 331 K HA 0.217 4.538 4.320 0.001 0.000 0.201 331 K C 0.301 176.893 176.600 -0.014 0.000 1.858 331 K CA 0.752 57.024 56.287 -0.024 0.000 1.442 331 K CB 0.334 32.822 32.500 -0.019 0.000 2.171 331 K HN 0.723 nan 8.250 nan 0.000 0.617 332 G N 1.095 109.890 108.800 -0.008 0.000 2.532 332 G HA2 0.263 4.223 3.960 0.001 0.000 0.291 332 G HA3 0.263 4.223 3.960 0.001 0.000 0.291 332 G C -0.846 174.059 174.900 0.008 0.000 1.349 332 G CA -0.316 44.783 45.100 -0.000 0.000 1.038 332 G HN 0.148 nan 8.290 nan 0.000 0.518 333 D N 0.764 121.171 120.400 0.012 0.000 2.422 333 D HA 0.259 4.900 4.640 0.001 0.000 0.227 333 D C 0.184 176.501 176.300 0.028 0.000 1.190 333 D CA 0.054 54.066 54.000 0.020 0.000 0.905 333 D CB 1.367 42.176 40.800 0.016 0.000 1.034 333 D HN -0.002 nan 8.370 nan 0.000 0.507 334 V N 1.725 121.664 119.914 0.042 0.000 2.778 334 V HA 0.067 4.188 4.120 0.001 0.000 0.356 334 V C 1.329 177.467 176.094 0.074 0.000 1.283 334 V CA -0.318 62.015 62.300 0.054 0.000 1.247 334 V CB 0.167 32.024 31.823 0.058 0.000 1.408 334 V HN 0.280 nan 8.190 nan 0.000 0.620 335 E N 0.850 121.085 120.200 0.058 0.000 2.011 335 E HA -0.065 4.286 4.350 0.001 0.000 0.191 335 E C 1.501 178.123 176.600 0.037 0.000 0.979 335 E CA 0.877 57.307 56.400 0.049 0.000 0.822 335 E CB 0.007 29.730 29.700 0.038 0.000 0.782 335 E HN 0.467 nan 8.360 nan 0.000 0.459 336 K N 0.430 120.852 120.400 0.036 0.000 2.200 336 K HA -0.298 4.023 4.320 0.001 0.000 0.206 336 K C 1.963 178.585 176.600 0.036 0.000 0.782 336 K CA 2.318 58.625 56.287 0.034 0.000 1.047 336 K CB -1.125 31.394 32.500 0.032 0.000 0.989 336 K HN 0.142 nan 8.250 nan 0.000 0.595 337 L N 1.761 123.007 121.223 0.038 0.000 2.549 337 L HA -0.075 4.266 4.340 0.001 0.000 0.230 337 L C 1.177 178.059 176.870 0.020 0.000 1.162 337 L CA 0.526 55.390 54.840 0.040 0.000 0.834 337 L CB -0.613 41.477 42.059 0.051 0.000 0.947 337 L HN 0.258 nan 8.230 nan 0.000 0.452 338 S N 0.341 116.034 115.700 -0.013 0.000 4.051 338 S HA 0.127 4.597 4.470 0.001 0.000 0.215 338 S C 0.170 174.730 174.600 -0.066 0.000 1.289 338 S CA -0.401 57.707 58.200 -0.154 0.000 0.907 338 S CB -0.634 62.438 63.200 -0.213 0.000 1.603 338 S HN 0.222 nan 8.310 nan 0.000 0.453 339 K N 2.348 122.761 120.400 0.022 0.000 2.118 339 K HA 0.656 4.977 4.320 0.001 0.000 0.267 339 K C -0.510 176.278 176.600 0.313 0.000 0.991 339 K CA -0.657 55.726 56.287 0.161 0.000 0.916 339 K CB 0.915 33.479 32.500 0.106 0.000 1.041 339 K HN 0.752 nan 8.250 nan 0.000 0.455 340 F N -1.159 118.766 119.950 -0.042 0.000 2.654 340 F HA 0.329 4.857 4.527 0.001 0.000 0.315 340 F C -1.837 173.964 175.800 0.001 0.000 1.042 340 F CA -1.251 56.751 58.000 0.004 0.000 1.048 340 F CB 0.960 39.931 39.000 -0.049 0.000 1.287 340 F HN 0.233 nan 8.300 nan 0.000 0.501 341 K N 5.111 125.404 120.400 -0.178 0.000 2.378 341 K HA 0.636 4.957 4.320 0.001 0.000 0.252 341 K C -1.168 175.331 176.600 -0.168 0.000 0.931 341 K CA -0.950 55.171 56.287 -0.276 0.000 0.794 341 K CB 3.185 35.584 32.500 -0.168 0.000 1.181 341 K HN 0.701 nan 8.250 nan 0.000 0.425 342 I N 4.064 124.528 120.570 -0.177 0.000 2.377 342 I HA 0.262 4.433 4.170 0.001 0.000 0.282 342 I C 0.080 176.168 176.117 -0.048 0.000 1.091 342 I CA -0.307 60.955 61.300 -0.064 0.000 1.207 342 I CB 0.370 38.350 38.000 -0.033 0.000 1.429 342 I HN 0.371 nan 8.210 nan 0.000 0.491 343 R N 0.000 120.476 120.500 -0.040 0.000 2.786 343 R HA 0.000 4.341 4.340 0.001 0.000 0.208 343 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 343 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535