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 1otz_1_e DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.529 118.085 114.554 0.004 0.000 2.900 143 T HA 0.486 4.836 4.350 0.000 0.000 0.295 143 T C -0.704 174.002 174.700 0.010 0.000 1.044 143 T CA -0.523 61.583 62.100 0.010 0.000 0.995 143 T CB 2.417 71.296 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.412 122.223 119.800 0.018 0.000 2.421 144 Q HA 0.228 4.568 4.340 0.000 0.000 0.242 144 Q C -0.693 175.340 176.000 0.055 0.000 1.024 144 Q CA -0.682 55.134 55.803 0.021 0.000 0.891 144 Q CB 0.606 29.358 28.738 0.024 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.749 122.179 120.400 0.051 0.000 2.357 145 D HA 0.237 4.877 4.640 0.000 0.000 0.242 145 D C -0.105 176.270 176.300 0.125 0.000 1.153 145 D CA 0.049 54.101 54.000 0.087 0.000 0.918 145 D CB 0.796 41.643 40.800 0.079 0.000 1.181 145 D HN 0.601 nan 8.370 nan 0.000 0.435 146 C N -0.046 119.335 119.300 0.134 0.000 3.302 146 C HA 0.756 5.216 4.460 0.000 0.000 0.347 146 C C -1.197 173.740 174.990 -0.087 0.000 1.218 146 C CA -1.172 57.915 59.018 0.115 0.000 1.234 146 C CB 0.059 27.938 27.740 0.232 0.000 1.551 146 C HN 0.686 nan 8.230 nan 0.000 0.501 147 L N 1.438 122.507 121.223 -0.257 0.000 2.422 147 L HA 0.796 5.136 4.340 0.000 0.000 0.264 147 L C -0.940 175.551 176.870 -0.631 0.000 0.984 147 L CA -0.067 54.444 54.840 -0.547 0.000 0.819 147 L CB 2.002 43.845 42.059 -0.361 0.000 1.330 147 L HN 1.037 nan 8.230 nan 0.000 0.410 148 Q N 3.774 123.079 119.800 -0.825 0.000 2.372 148 Q HA 0.704 5.044 4.340 0.000 0.000 0.273 148 Q C -2.098 173.701 176.000 -0.335 0.000 1.078 148 Q CA -0.728 54.781 55.803 -0.490 0.000 0.806 148 Q CB 2.413 31.011 28.738 -0.232 0.000 1.332 148 Q HN 0.728 nan 8.270 nan 0.000 0.435 149 L N 4.352 125.406 121.223 -0.282 0.000 2.370 149 L HA 0.697 5.037 4.340 0.000 0.000 0.266 149 L C -0.455 176.467 176.870 0.087 0.000 1.002 149 L CA -1.043 53.709 54.840 -0.147 0.000 0.818 149 L CB 2.006 43.833 42.059 -0.387 0.000 1.325 149 L HN 0.671 nan 8.230 nan 0.000 0.418 150 I N -0.856 119.913 120.570 0.332 0.000 2.828 150 I HA 0.825 4.995 4.170 0.000 0.000 0.302 150 I C 0.023 176.479 176.117 0.565 0.000 1.101 150 I CA -1.014 60.574 61.300 0.480 0.000 1.031 150 I CB 2.072 40.255 38.000 0.305 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.449 125.536 122.820 0.444 0.000 2.540 151 A HA 0.107 4.427 4.320 0.000 0.000 0.239 151 A C -0.288 177.345 177.584 0.082 0.000 1.061 151 A CA 0.275 52.376 52.037 0.106 0.000 0.758 151 A CB -0.139 18.847 19.000 -0.024 0.000 0.991 151 A HN 0.805 nan 8.150 nan 0.000 0.502 152 D N 1.691 122.093 120.400 0.003 0.000 2.467 152 D HA 0.295 4.935 4.640 0.000 0.000 0.220 152 D C 1.213 177.502 176.300 -0.018 0.000 1.103 152 D CA 0.331 54.341 54.000 0.017 0.000 0.886 152 D CB 0.367 41.180 40.800 0.020 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.684 118.383 115.700 -0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 0.000 0.000 0.240 153 S C 1.125 175.720 174.600 -0.010 0.000 0.981 153 S CA 0.389 58.582 58.200 -0.011 0.000 0.948 153 S CB 0.004 63.206 63.200 0.004 0.000 0.759 153 S HN 0.469 nan 8.310 nan 0.000 0.531 154 E N 1.097 121.294 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 0.000 0.000 0.193 154 E C -0.132 176.461 176.600 -0.011 0.000 1.049 154 E CA 0.264 56.663 56.400 -0.003 0.000 0.870 154 E CB 0.391 30.094 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.174 116.714 114.554 -0.023 0.000 2.907 155 T HA 0.400 4.750 4.350 0.000 0.000 0.292 155 T C -2.580 172.094 174.700 -0.043 0.000 1.043 155 T CA -1.348 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.671 71.518 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.271 nan 4.420 nan 0.000 0.284 156 P C -0.187 177.082 177.300 -0.052 0.000 1.258 156 P CA -0.473 62.603 63.100 -0.040 0.000 0.824 156 P CB 0.313 31.998 31.700 -0.025 0.000 1.038 157 T N -0.270 114.251 114.554 -0.056 0.000 2.946 157 T HA 0.191 4.541 4.350 0.000 0.000 0.311 157 T C 0.698 175.385 174.700 -0.021 0.000 1.063 157 T CA -0.346 61.718 62.100 -0.060 0.000 1.139 157 T CB -0.285 68.552 68.868 -0.052 0.000 0.994 157 T HN 0.210 nan 8.240 nan 0.000 0.547 158 I N 2.921 123.491 120.570 0.001 0.000 2.371 158 I HA 0.166 4.336 4.170 0.000 0.000 0.290 158 I C 0.534 176.720 176.117 0.115 0.000 1.028 158 I CA -0.642 60.679 61.300 0.036 0.000 1.345 158 I CB 0.872 38.881 38.000 0.014 0.000 1.407 158 I HN 0.527 nan 8.210 nan 0.000 0.501 159 Q N 6.889 126.737 119.800 0.080 0.000 2.307 159 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 159 Q C -0.591 175.477 176.000 0.113 0.000 0.961 159 Q CA -0.370 55.499 55.803 0.110 0.000 0.882 159 Q CB 2.133 30.907 28.738 0.060 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.856 121.375 120.400 0.198 0.000 3.278 160 K HA 0.283 4.603 4.320 0.000 0.000 0.200 160 K C -0.294 176.429 176.600 0.205 0.000 1.107 160 K CA -0.265 56.123 56.287 0.169 0.000 0.923 160 K CB 1.043 33.631 32.500 0.147 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 0.999 109.878 108.800 0.131 0.000 3.106 161 G HA2 -0.284 3.676 3.960 0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 0.000 0.000 0.352 161 G C 0.376 175.315 174.900 0.066 0.000 0.563 161 G CA 0.375 45.526 45.100 0.084 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.212 115.888 115.700 -0.040 0.000 1.811 162 S HA -0.263 4.207 4.470 0.000 0.000 0.234 162 S C 0.808 175.213 174.600 -0.325 0.000 0.947 162 S CA 2.089 60.150 58.200 -0.232 0.000 1.485 162 S CB -1.252 61.718 63.200 -0.383 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.020 121.347 120.300 0.046 0.000 2.528 163 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 163 Y C 0.532 176.446 175.900 0.023 0.000 1.093 163 Y CA -0.603 57.490 58.100 -0.011 0.000 1.134 163 Y CB 1.708 40.162 38.460 -0.010 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.942 117.532 114.554 0.060 0.000 2.841 164 T HA 0.496 4.846 4.350 0.000 0.000 0.285 164 T C -1.281 173.336 174.700 -0.139 0.000 0.991 164 T CA -0.683 61.450 62.100 0.055 0.000 0.966 164 T CB 0.274 69.150 68.868 0.014 0.000 0.962 164 T HN 0.205 nan 8.240 nan 0.000 0.438 165 F N 1.570 121.495 119.950 -0.042 0.000 2.450 165 F HA 0.571 5.098 4.527 0.000 0.000 0.332 165 F C 0.324 175.973 175.800 -0.251 0.000 1.093 165 F CA -1.155 56.776 58.000 -0.115 0.000 1.003 165 F CB 1.183 40.130 39.000 -0.087 0.000 1.151 165 F HN 0.186 nan 8.300 nan 0.000 0.474 166 V N 4.609 124.341 119.914 -0.303 0.000 2.583 166 V HA 0.250 4.371 4.120 0.000 0.000 0.287 166 V C -2.008 173.564 176.094 -0.871 0.000 1.051 166 V CA -1.622 60.262 62.300 -0.694 0.000 1.010 166 V CB 0.986 32.078 31.823 -1.218 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.142 nan 4.420 nan 0.000 0.284 167 P C -0.909 176.163 177.300 -0.379 0.000 1.343 167 P CA -0.359 62.520 63.100 -0.367 0.000 0.826 167 P CB 0.247 31.833 31.700 -0.190 0.000 0.956 168 W N 4.063 125.387 121.300 0.041 0.000 2.237 168 W HA 0.461 5.121 4.660 0.000 0.000 0.335 168 W C 0.115 176.655 176.519 0.035 0.000 1.230 168 W CA -0.777 56.597 57.345 0.049 0.000 1.253 168 W CB 0.802 30.307 29.460 0.075 0.000 1.129 168 W HN 0.203 nan 8.180 nan 0.000 0.590 169 L N 3.617 125.058 121.223 0.363 0.000 2.410 169 L HA 0.467 4.807 4.340 0.000 0.000 0.270 169 L C -0.998 175.975 176.870 0.171 0.000 0.983 169 L CA -1.081 53.880 54.840 0.201 0.000 0.822 169 L CB 1.339 43.490 42.059 0.154 0.000 1.285 169 L HN 0.361 nan 8.230 nan 0.000 0.409 170 L N 3.331 124.614 121.223 0.100 0.000 2.534 170 L HA 0.192 4.532 4.340 0.000 0.000 0.271 170 L C 1.199 178.107 176.870 0.063 0.000 1.178 170 L CA 1.032 55.897 54.840 0.042 0.000 0.907 170 L CB 0.994 43.062 42.059 0.015 0.000 1.164 170 L HN 0.898 nan 8.230 nan 0.000 0.482 171 S N 5.161 120.889 115.700 0.047 0.000 2.371 171 S HA 0.205 4.676 4.470 0.000 0.000 0.221 171 S C 0.036 174.778 174.600 0.236 0.000 1.036 171 S CA 0.676 58.958 58.200 0.137 0.000 0.965 171 S CB -0.053 63.246 63.200 0.165 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.206 119.749 119.950 0.010 0.000 2.725 172 F HA 0.597 5.124 4.527 0.000 0.000 0.311 172 F C -1.405 174.395 175.800 -0.001 0.000 1.121 172 F CA -1.200 56.804 58.000 0.007 0.000 0.978 172 F CB 0.857 39.862 39.000 0.009 0.000 1.274 172 F HN -0.059 nan 8.300 nan 0.000 0.440 173 K N 3.867 124.281 120.400 0.024 0.000 2.507 173 K HA 0.588 4.908 4.320 0.000 0.000 0.252 173 K C -1.719 174.968 176.600 0.144 0.000 0.943 173 K CA -0.763 55.477 56.287 -0.077 0.000 0.808 173 K CB 1.985 34.450 32.500 -0.058 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.054 123.652 120.500 0.163 0.000 2.534 174 R HA 0.507 4.848 4.340 0.000 0.000 0.301 174 R C -0.365 176.002 176.300 0.111 0.000 0.961 174 R CA 0.468 56.689 56.100 0.202 0.000 0.871 174 R CB 1.513 32.005 30.300 0.320 0.000 1.170 174 R HN 0.960 nan 8.270 nan 0.000 0.446 175 G N 1.436 110.285 108.800 0.082 0.000 2.615 175 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 175 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 175 G C 0.036 174.962 174.900 0.044 0.000 1.339 175 G CA 0.014 45.149 45.100 0.059 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.685 114.039 115.700 0.041 0.000 2.733 176 S HA 0.601 5.071 4.470 0.000 0.000 0.247 176 S C 1.956 176.579 174.600 0.040 0.000 1.043 176 S CA 1.090 59.309 58.200 0.032 0.000 1.066 176 S CB 0.895 64.111 63.200 0.026 0.000 1.045 176 S HN 2.118 nan 8.310 nan 0.000 0.586 177 A N 1.496 124.357 122.820 0.067 0.000 2.016 177 A HA 0.495 4.815 4.320 0.000 0.000 0.217 177 A C 0.710 178.350 177.584 0.095 0.000 1.162 177 A CA 0.539 52.644 52.037 0.114 0.000 0.662 177 A CB -0.226 18.887 19.000 0.188 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.767 120.483 121.223 0.045 0.000 2.354 178 L HA 0.614 4.954 4.340 0.000 0.000 0.269 178 L C -0.489 176.338 176.870 -0.072 0.000 1.005 178 L CA -0.504 54.310 54.840 -0.043 0.000 0.819 178 L CB 2.158 44.175 42.059 -0.071 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.787 120.927 120.200 -0.100 0.000 2.408 179 E HA 0.270 4.620 4.350 0.000 0.000 0.275 179 E C -1.573 174.964 176.600 -0.104 0.000 0.935 179 E CA -0.769 55.579 56.400 -0.086 0.000 0.775 179 E CB 2.942 32.608 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.394 122.545 120.200 -0.082 0.000 2.197 180 E HA 0.214 4.564 4.350 0.000 0.000 0.281 180 E C -1.242 175.338 176.600 -0.035 0.000 0.995 180 E CA -0.290 56.070 56.400 -0.067 0.000 0.808 180 E CB 1.113 30.786 29.700 -0.045 0.000 1.093 180 E HN 0.280 nan 8.360 nan 0.000 0.394 181 K N 4.450 124.836 120.400 -0.024 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.052 175.548 176.600 0.001 0.000 0.971 181 K CA -0.277 56.001 56.287 -0.016 0.000 0.858 181 K CB 0.734 33.215 32.500 -0.031 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.231 123.435 120.200 0.006 0.000 2.228 182 E HA -0.350 4.000 4.350 0.000 0.000 0.213 182 E C -0.454 176.167 176.600 0.034 0.000 1.282 182 E CA 0.719 57.122 56.400 0.006 0.000 0.707 182 E CB -1.119 28.570 29.700 -0.019 0.000 1.150 182 E HN 0.910 nan 8.360 nan 0.000 0.362 183 N N -0.668 118.085 118.700 0.089 0.000 2.741 183 N HA -0.210 4.530 4.740 0.000 0.000 0.251 183 N C -0.716 174.959 175.510 0.275 0.000 1.112 183 N CA 1.782 54.956 53.050 0.206 0.000 0.750 183 N CB -0.167 38.412 38.487 0.153 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.078 120.564 120.400 0.144 0.000 2.444 184 K HA 0.569 4.889 4.320 0.000 0.000 0.252 184 K C -0.271 176.334 176.600 0.008 0.000 0.993 184 K CA -0.685 55.677 56.287 0.124 0.000 0.847 184 K CB 1.694 34.236 32.500 0.070 0.000 1.340 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.626 123.164 120.570 -0.053 0.000 2.315 185 I HA 0.179 4.349 4.170 0.000 0.000 0.291 185 I C -0.769 175.248 176.117 -0.166 0.000 1.006 185 I CA -0.831 60.351 61.300 -0.197 0.000 1.265 185 I CB 0.932 38.691 38.000 -0.402 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.579 129.711 121.223 -0.152 0.000 2.282 186 L HA 0.454 4.794 4.340 0.000 0.000 0.288 186 L C -0.395 176.375 176.870 -0.166 0.000 1.033 186 L CA -0.277 54.481 54.840 -0.137 0.000 0.807 186 L CB 1.518 43.522 42.059 -0.092 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.334 126.131 119.914 -0.194 0.000 2.530 187 V HA 0.325 4.446 4.120 0.000 0.000 0.282 187 V C 0.772 176.806 176.094 -0.100 0.000 1.048 187 V CA -0.387 61.789 62.300 -0.207 0.000 0.997 187 V CB 0.986 32.638 31.823 -0.286 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.749 123.127 120.400 -0.036 0.000 2.402 188 K HA 0.370 4.690 4.320 0.000 0.000 0.204 188 K C 0.026 176.643 176.600 0.028 0.000 1.056 188 K CA 0.112 56.394 56.287 -0.008 0.000 1.069 188 K CB 1.182 33.680 32.500 -0.003 0.000 0.888 188 K HN 0.695 nan 8.250 nan 0.000 0.546 189 E N 0.953 121.201 120.200 0.080 0.000 2.287 189 E HA 0.180 4.530 4.350 0.000 0.000 0.274 189 E C -1.229 175.465 176.600 0.156 0.000 0.896 189 E CA -0.246 56.215 56.400 0.101 0.000 0.788 189 E CB 1.908 31.671 29.700 0.105 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.566 116.170 114.554 0.084 0.000 2.946 190 T HA 0.455 4.805 4.350 0.000 0.000 0.311 190 T C 0.328 175.076 174.700 0.080 0.000 1.063 190 T CA 0.497 62.644 62.100 0.079 0.000 1.139 190 T CB 0.796 69.674 68.868 0.016 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.171 110.027 108.800 0.094 0.000 2.317 191 G HA2 0.375 4.335 3.960 0.000 0.000 0.293 191 G HA3 0.375 4.335 3.960 0.000 0.000 0.293 191 G C -2.239 172.580 174.900 -0.134 0.000 1.287 191 G CA -0.982 44.060 45.100 -0.097 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.156 120.092 120.300 -0.087 0.000 2.326 192 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 192 Y C -0.110 175.707 175.900 -0.139 0.000 1.023 192 Y CA -0.238 57.879 58.100 0.027 0.000 1.143 192 Y CB 1.315 39.789 38.460 0.023 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.750 122.854 119.950 0.256 0.000 2.579 193 F HA 0.427 4.954 4.527 0.000 0.000 0.324 193 F C -0.862 175.111 175.800 0.288 0.000 1.058 193 F CA -1.507 56.624 58.000 0.218 0.000 0.944 193 F CB 1.324 40.393 39.000 0.116 0.000 1.245 193 F HN 0.256 nan 8.300 nan 0.000 0.477 194 F N 4.040 124.184 119.950 0.324 0.000 2.332 194 F HA 0.666 5.193 4.527 0.000 0.000 0.368 194 F C -0.907 175.061 175.800 0.280 0.000 1.110 194 F CA -1.038 57.111 58.000 0.249 0.000 1.087 194 F CB 0.180 39.291 39.000 0.184 0.000 1.235 194 F HN 0.238 nan 8.300 nan 0.000 0.470 195 I N 7.531 127.929 120.570 -0.287 0.000 2.437 195 I HA 0.383 4.553 4.170 0.000 0.000 0.298 195 I C -1.079 174.743 176.117 -0.492 0.000 0.984 195 I CA -1.064 60.075 61.300 -0.269 0.000 1.214 195 I CB 1.433 39.432 38.000 -0.001 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.660 122.721 120.300 -0.398 0.000 2.562 196 Y HA 0.918 5.468 4.550 0.000 0.000 0.345 196 Y C -0.517 175.303 175.900 -0.134 0.000 1.045 196 Y CA -1.196 56.658 58.100 -0.411 0.000 1.028 196 Y CB 1.833 40.099 38.460 -0.324 0.000 1.297 196 Y HN 0.626 nan 8.280 nan 0.000 0.463 197 G N 1.754 110.419 108.800 -0.226 0.000 2.755 197 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 197 G C -2.573 172.124 174.900 -0.338 0.000 1.441 197 G CA -0.952 44.034 45.100 -0.190 0.000 0.964 197 G HN 0.891 nan 8.290 nan 0.000 0.540 198 Q N 0.762 120.234 119.800 -0.547 0.000 2.359 198 Q HA 0.731 5.071 4.340 0.000 0.000 0.274 198 Q C -1.779 173.932 176.000 -0.483 0.000 1.074 198 Q CA -0.724 54.807 55.803 -0.453 0.000 0.810 198 Q CB 2.928 31.350 28.738 -0.527 0.000 1.342 198 Q HN 0.486 nan 8.270 nan 0.000 0.427 199 V N 3.365 123.104 119.914 -0.292 0.000 2.789 199 V HA 0.451 4.571 4.120 0.000 0.000 0.311 199 V C -1.198 174.687 176.094 -0.350 0.000 1.073 199 V CA -0.911 61.147 62.300 -0.403 0.000 0.921 199 V CB 1.860 33.302 31.823 -0.635 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.938 125.949 121.223 -0.354 0.000 2.262 200 L HA 0.573 4.913 4.340 0.000 0.000 0.288 200 L C -1.077 175.602 176.870 -0.318 0.000 1.035 200 L CA -0.066 54.654 54.840 -0.200 0.000 0.820 200 L CB 0.335 42.350 42.059 -0.074 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.573 122.879 120.300 0.011 0.000 2.313 201 Y HA 0.424 4.974 4.550 0.000 0.000 0.332 201 Y C 1.359 177.259 175.900 -0.000 0.000 1.071 201 Y CA -0.003 58.097 58.100 -0.001 0.000 1.169 201 Y CB 1.490 39.947 38.460 -0.004 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.369 112.257 114.554 0.120 0.000 3.288 202 T HA 0.121 4.471 4.350 0.000 0.000 0.293 202 T C -0.346 174.398 174.700 0.073 0.000 1.008 202 T CA -0.549 61.595 62.100 0.074 0.000 0.929 202 T CB -0.143 68.745 68.868 0.033 0.000 1.152 202 T HN 0.512 nan 8.240 nan 0.000 0.517 203 D N 1.307 121.771 120.400 0.106 0.000 2.255 203 D HA 0.299 4.939 4.640 0.000 0.000 0.249 203 D C 0.741 177.069 176.300 0.046 0.000 1.078 203 D CA -0.353 53.691 54.000 0.074 0.000 0.896 203 D CB 1.963 42.817 40.800 0.090 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.679 121.101 120.400 0.036 0.000 2.365 204 K HA 0.043 4.363 4.320 0.000 0.000 0.197 204 K C 0.339 176.962 176.600 0.038 0.000 1.042 204 K CA 0.236 56.543 56.287 0.033 0.000 0.987 204 K CB -0.036 32.483 32.500 0.031 0.000 0.779 204 K HN 0.350 nan 8.250 nan 0.000 0.484 205 T N 1.061 115.635 114.554 0.035 0.000 2.939 205 T HA -0.132 4.218 4.350 0.000 0.000 0.312 205 T C 0.925 175.659 174.700 0.057 0.000 1.064 205 T CA 0.616 62.753 62.100 0.062 0.000 1.136 205 T CB 0.151 69.034 68.868 0.024 0.000 1.035 205 T HN 0.403 nan 8.240 nan 0.000 0.538 206 Y N 1.465 121.742 120.300 -0.038 0.000 2.241 206 Y HA 0.151 4.701 4.550 0.000 0.000 0.286 206 Y C 0.643 176.509 175.900 -0.056 0.000 1.166 206 Y CA 0.544 58.621 58.100 -0.039 0.000 1.203 206 Y CB 0.063 38.502 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.529 207 A N 1.413 123.701 122.820 -0.886 0.000 2.437 207 A HA 0.658 4.978 4.320 0.000 0.000 0.293 207 A C -0.927 176.325 177.584 -0.553 0.000 1.038 207 A CA -0.930 50.623 52.037 -0.807 0.000 0.708 207 A CB 1.099 19.395 19.000 -1.174 0.000 1.251 207 A HN 0.205 nan 8.150 nan 0.000 0.409 208 M N 0.906 120.205 119.600 -0.502 0.000 2.761 208 M HA 0.899 5.379 4.480 0.000 0.000 0.305 208 M C 0.481 176.297 176.300 -0.806 0.000 1.235 208 M CA -0.106 54.792 55.300 -0.671 0.000 0.850 208 M CB 1.665 33.755 32.600 -0.851 0.000 1.744 208 M HN 1.645 nan 8.290 nan 0.000 0.480 209 G N 0.132 108.345 108.800 -0.979 0.000 2.337 209 G HA2 0.444 4.404 3.960 0.000 0.000 0.298 209 G HA3 0.444 4.404 3.960 0.000 0.000 0.298 209 G C -2.002 172.844 174.900 -0.091 0.000 1.335 209 G CA -0.784 43.998 45.100 -0.529 0.000 0.875 209 G HN 1.104 nan 8.290 nan 0.000 0.579 210 H N -2.099 116.979 119.070 0.013 0.000 2.960 210 H HA 0.839 5.395 4.556 0.000 0.000 0.338 210 H C -0.936 174.372 175.328 -0.033 0.000 1.261 210 H CA -1.300 54.754 56.048 0.010 0.000 1.136 210 H CB 1.561 31.346 29.762 0.037 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.401 122.662 121.223 0.062 0.000 2.362 211 L HA 0.481 4.821 4.340 0.000 0.000 0.275 211 L C -0.747 176.126 176.870 0.004 0.000 0.998 211 L CA -0.851 53.992 54.840 0.005 0.000 0.820 211 L CB 2.102 44.145 42.059 -0.026 0.000 1.270 211 L HN 0.522 nan 8.230 nan 0.000 0.415 212 I N 3.177 123.774 120.570 0.045 0.000 2.306 212 I HA 0.263 4.433 4.170 0.000 0.000 0.288 212 I C -0.170 175.955 176.117 0.013 0.000 1.036 212 I CA -0.154 61.172 61.300 0.043 0.000 1.221 212 I CB 1.057 39.193 38.000 0.227 0.000 1.385 212 I HN 0.651 nan 8.210 nan 0.000 0.472 213 Q N 5.913 125.704 119.800 -0.015 0.000 2.248 213 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 213 Q C -0.447 175.545 176.000 -0.013 0.000 1.007 213 Q CA -0.989 54.794 55.803 -0.034 0.000 0.877 213 Q CB 2.767 31.474 28.738 -0.052 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.124 121.599 120.500 -0.042 0.000 2.480 214 R HA 0.310 4.650 4.340 0.000 0.000 0.306 214 R C -1.181 175.093 176.300 -0.044 0.000 0.958 214 R CA -0.559 55.514 56.100 -0.045 0.000 0.861 214 R CB 0.904 31.166 30.300 -0.063 0.000 1.171 214 R HN 0.483 nan 8.270 nan 0.000 0.445 215 K N 4.447 124.821 120.400 -0.044 0.000 2.300 215 K HA 0.194 4.514 4.320 0.000 0.000 0.264 215 K C -0.591 175.976 176.600 -0.055 0.000 1.083 215 K CA -0.462 55.799 56.287 -0.043 0.000 0.958 215 K CB 1.362 33.839 32.500 -0.040 0.000 1.318 215 K HN 0.393 nan 8.250 nan 0.000 0.448 216 K N 1.181 121.554 120.400 -0.045 0.000 2.489 216 K HA -0.057 4.263 4.320 0.000 0.000 0.278 216 K C 1.028 177.592 176.600 -0.059 0.000 1.000 216 K CA -0.192 56.067 56.287 -0.046 0.000 1.012 216 K CB 1.007 33.503 32.500 -0.007 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.658 123.508 119.914 -0.106 0.000 2.878 217 V HA -0.062 4.058 4.120 0.000 0.000 0.250 217 V C 0.091 176.178 176.094 -0.012 0.000 1.075 217 V CA 0.946 63.178 62.300 -0.113 0.000 1.096 217 V CB -0.179 31.512 31.823 -0.222 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.476 118.541 119.070 -0.088 0.000 2.504 218 H HA 0.621 5.178 4.556 0.000 0.000 0.322 218 H C -0.997 174.204 175.328 -0.211 0.000 1.055 218 H CA -0.765 55.178 56.048 -0.175 0.000 1.231 218 H CB 1.682 31.402 29.762 -0.069 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.922 124.665 119.914 -0.285 0.000 2.638 219 V HA 0.307 4.427 4.120 0.000 0.000 0.306 219 V C -0.840 174.971 176.094 -0.472 0.000 1.052 219 V CA -0.822 61.346 62.300 -0.221 0.000 0.885 219 V CB 1.412 33.171 31.823 -0.106 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.886 121.842 119.950 0.010 0.000 2.508 220 F HA 0.785 5.311 4.527 -0.000 0.000 0.325 220 F C 1.189 176.989 175.800 -0.000 0.000 1.090 220 F CA 0.409 58.407 58.000 -0.002 0.000 0.945 220 F CB 1.820 40.816 39.000 -0.006 0.000 1.156 220 F HN 0.839 nan 8.300 nan 0.000 0.463 221 G N 2.289 111.191 108.800 0.169 0.000 2.684 221 G HA2 -0.395 3.565 3.960 0.000 0.000 0.332 221 G HA3 -0.395 3.565 3.960 0.000 0.000 0.332 221 G C 0.579 175.518 174.900 0.065 0.000 1.306 221 G CA 0.806 45.964 45.100 0.098 0.000 1.002 221 G HN 0.896 nan 8.290 nan 0.000 0.545 222 D N 1.653 122.088 120.400 0.058 0.000 2.352 222 D HA 0.157 4.797 4.640 0.000 0.000 0.236 222 D C 0.720 177.046 176.300 0.044 0.000 1.148 222 D CA 0.492 54.516 54.000 0.041 0.000 0.844 222 D CB -0.311 40.508 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.188 120.426 120.200 0.064 0.000 2.418 223 E HA 0.179 4.529 4.350 0.000 0.000 0.261 223 E C -0.099 176.524 176.600 0.038 0.000 1.070 223 E CA -0.212 56.227 56.400 0.064 0.000 0.931 223 E CB 1.090 30.854 29.700 0.106 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.059 123.300 121.223 0.030 0.000 2.289 224 L HA 0.065 4.405 4.340 0.000 0.000 0.285 224 L C 1.465 178.341 176.870 0.011 0.000 1.049 224 L CA -0.187 54.663 54.840 0.016 0.000 0.804 224 L CB 1.413 43.480 42.059 0.013 0.000 1.195 224 L HN 0.617 nan 8.230 nan 0.000 0.428 225 S N 2.789 118.490 115.700 0.001 0.000 2.453 225 S HA -0.025 4.446 4.470 0.000 0.000 0.231 225 S C 0.325 174.916 174.600 -0.014 0.000 1.005 225 S CA 0.179 58.374 58.200 -0.008 0.000 0.949 225 S CB -0.064 63.126 63.200 -0.017 0.000 0.774 225 S HN 0.397 nan 8.310 nan 0.000 0.510 226 L N 2.222 123.438 121.223 -0.013 0.000 2.305 226 L HA 0.635 4.975 4.340 0.000 0.000 0.284 226 L C -1.133 175.722 176.870 -0.025 0.000 1.013 226 L CA -0.558 54.268 54.840 -0.022 0.000 0.819 226 L CB 1.775 43.820 42.059 -0.023 0.000 1.227 226 L HN 0.023 nan 8.230 nan 0.000 0.417 227 V N 3.419 123.310 119.914 -0.038 0.000 2.555 227 V HA 0.486 4.606 4.120 0.000 0.000 0.302 227 V C -0.021 176.027 176.094 -0.076 0.000 1.038 227 V CA -0.611 61.659 62.300 -0.051 0.000 0.887 227 V CB 2.115 33.905 31.823 -0.054 0.000 0.991 227 V HN 0.764 nan 8.190 nan 0.000 0.434 228 T N 6.165 120.670 114.554 -0.082 0.000 2.727 228 T HA 0.393 4.743 4.350 0.000 0.000 0.298 228 T C 1.191 175.774 174.700 -0.195 0.000 0.942 228 T CA -0.193 61.845 62.100 -0.103 0.000 0.997 228 T CB 0.761 69.590 68.868 -0.066 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.304 123.342 121.223 -0.308 0.000 2.049 229 L HA 0.264 4.604 4.340 0.000 0.000 0.203 229 L C -0.117 176.152 176.870 -1.003 0.000 1.074 229 L CA 1.149 55.546 54.840 -0.739 0.000 0.749 229 L CB 0.019 41.522 42.059 -0.926 0.000 0.907 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.010 118.932 119.950 -0.013 0.000 2.601 230 F HA 0.508 5.035 4.527 0.000 0.000 0.309 230 F C -0.247 175.519 175.800 -0.056 0.000 1.089 230 F CA -1.026 56.959 58.000 -0.026 0.000 0.940 230 F CB 1.478 40.462 39.000 -0.027 0.000 1.273 230 F HN -0.141 nan 8.300 nan 0.000 0.450 231 R N 0.889 121.449 120.500 0.100 0.000 2.574 231 R HA 0.810 5.150 4.340 0.000 0.000 0.288 231 R C -1.979 174.254 176.300 -0.111 0.000 1.004 231 R CA -0.521 55.553 56.100 -0.042 0.000 0.895 231 R CB 1.421 31.689 30.300 -0.053 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.566 122.983 118.600 -0.306 0.000 2.366 232 c HA 0.800 5.370 4.570 0.000 0.000 0.345 232 c C -0.126 173.788 174.090 -0.292 0.000 1.209 232 c CA -0.511 55.633 56.329 -0.309 0.000 2.050 232 c CB 0.416 42.619 42.510 -0.512 0.000 2.359 232 c HN 0.911 nan 8.230 nan 0.000 0.527 233 I N 4.811 125.266 120.570 -0.191 0.000 2.710 233 I HA 0.399 4.569 4.170 0.000 0.000 0.290 233 I C -1.783 174.232 176.117 -0.171 0.000 1.318 233 I CA -0.146 61.024 61.300 -0.216 0.000 1.045 233 I CB 1.763 39.649 38.000 -0.191 0.000 1.307 233 I HN 0.577 nan 8.210 nan 0.000 0.424 234 Q N 5.598 125.264 119.800 -0.224 0.000 2.347 234 Q HA 0.440 4.781 4.340 0.000 0.000 0.271 234 Q C -1.285 174.600 176.000 -0.193 0.000 1.064 234 Q CA -0.863 54.846 55.803 -0.156 0.000 0.800 234 Q CB 2.671 31.356 28.738 -0.089 0.000 1.304 234 Q HN 0.610 nan 8.270 nan 0.000 0.438 235 N N 2.297 120.918 118.700 -0.132 0.000 2.520 235 N HA 0.282 5.023 4.740 0.000 0.000 0.273 235 N C -0.305 175.157 175.510 -0.079 0.000 1.155 235 N CA 0.211 53.187 53.050 -0.123 0.000 0.967 235 N CB 0.711 39.166 38.487 -0.054 0.000 1.092 235 N HN 0.391 nan 8.380 nan 0.000 0.457 236 M N 2.375 121.930 119.600 -0.075 0.000 2.578 236 M HA 0.507 4.987 4.480 0.000 0.000 0.321 236 M C -1.969 174.335 176.300 0.007 0.000 1.182 236 M CA -1.977 53.306 55.300 -0.027 0.000 0.965 236 M CB 1.048 33.628 32.600 -0.033 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.374 nan 4.420 nan 0.000 0.297 237 P C -0.434 176.883 177.300 0.027 0.000 1.307 237 P CA -0.247 62.867 63.100 0.024 0.000 0.773 237 P CB 1.346 33.059 31.700 0.022 0.000 1.265 238 E N -1.226 118.989 120.200 0.026 0.000 2.472 238 E HA 0.079 4.429 4.350 0.000 0.000 0.196 238 E C -0.185 176.428 176.600 0.022 0.000 1.033 238 E CA 0.408 56.823 56.400 0.025 0.000 0.886 238 E CB 0.263 29.976 29.700 0.023 0.000 0.944 238 E HN 0.512 nan 8.360 nan 0.000 0.492 239 T N -1.088 113.478 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 0.000 0.000 0.291 239 T C 0.064 174.776 174.700 0.021 0.000 0.990 239 T CA -0.822 61.289 62.100 0.019 0.000 0.976 239 T CB 1.151 70.028 68.868 0.016 0.000 0.970 239 T HN 0.102 nan 8.240 nan 0.000 0.438 240 L N 0.547 121.783 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 0.000 0.000 0.523 240 L C -2.434 174.454 176.870 0.029 0.000 1.312 240 L CA -0.609 54.245 54.840 0.024 0.000 0.864 240 L CB -1.504 40.568 42.059 0.021 0.000 1.592 240 L HN 0.516 nan 8.230 nan 0.000 0.859 241 P HA 0.214 nan 4.420 nan 0.000 0.271 241 P C -0.422 176.909 177.300 0.051 0.000 1.233 241 P CA 0.206 63.331 63.100 0.042 0.000 0.764 241 P CB 0.552 32.279 31.700 0.046 0.000 0.825 242 N N 2.263 120.996 118.700 0.055 0.000 2.751 242 N HA 0.210 4.950 4.740 0.000 0.000 0.234 242 N C -1.323 174.231 175.510 0.073 0.000 1.403 242 N CA -0.472 52.614 53.050 0.060 0.000 0.747 242 N CB 0.249 38.763 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.495 119.259 118.700 0.108 0.000 2.354 243 N HA 0.364 5.104 4.740 0.000 0.000 0.287 243 N C -0.639 174.979 175.510 0.180 0.000 1.016 243 N CA -0.364 52.759 53.050 0.122 0.000 0.871 243 N CB 1.715 40.264 38.487 0.104 0.000 1.299 243 N HN 0.413 nan 8.380 nan 0.000 0.482 244 S N 0.278 116.065 115.700 0.144 0.000 2.672 244 S HA 0.597 5.067 4.470 0.000 0.000 0.276 244 S C -0.194 174.532 174.600 0.210 0.000 1.207 244 S CA -0.566 57.724 58.200 0.150 0.000 1.002 244 S CB 1.451 64.719 63.200 0.113 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.328 121.081 118.600 0.255 0.000 2.505 245 c HA 0.646 5.216 4.570 0.000 0.000 0.342 245 c C -1.463 172.824 174.090 0.328 0.000 1.121 245 c CA -0.581 55.922 56.329 0.290 0.000 1.306 245 c CB -0.114 42.623 42.510 0.378 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.728 124.105 120.300 0.128 0.000 2.429 246 Y HA 0.770 5.320 4.550 0.000 0.000 0.342 246 Y C -0.148 175.808 175.900 0.095 0.000 1.004 246 Y CA -0.060 58.112 58.100 0.119 0.000 1.075 246 Y CB 1.741 40.270 38.460 0.115 0.000 1.214 246 Y HN 0.622 nan 8.280 nan 0.000 0.455 247 S N 3.600 119.137 115.700 -0.272 0.000 2.543 247 S HA 0.904 5.374 4.470 0.000 0.000 0.273 247 S C -1.829 172.473 174.600 -0.497 0.000 1.152 247 S CA 0.010 58.103 58.200 -0.177 0.000 0.910 247 S CB 0.796 63.953 63.200 -0.072 0.000 1.105 247 S HN 1.268 nan 8.310 nan 0.000 0.465 248 A N 2.229 124.794 122.820 -0.425 0.000 2.604 248 A HA 0.978 5.298 4.320 0.000 0.000 0.295 248 A C -0.127 176.950 177.584 -0.844 0.000 1.067 248 A CA -0.127 51.497 52.037 -0.689 0.000 0.683 248 A CB 1.188 19.934 19.000 -0.423 0.000 1.281 248 A HN 1.565 nan 8.150 nan 0.000 0.407 249 G N -0.394 107.636 108.800 -1.284 0.000 2.606 249 G HA2 0.593 4.553 3.960 0.000 0.000 0.300 249 G HA3 0.593 4.553 3.960 0.000 0.000 0.300 249 G C -1.532 173.334 174.900 -0.056 0.000 1.360 249 G CA -0.589 44.109 45.100 -0.671 0.000 0.783 249 G HN 0.775 nan 8.290 nan 0.000 0.484 250 I N 0.648 121.438 120.570 0.367 0.000 2.460 250 I HA 0.674 4.844 4.170 0.000 0.000 0.298 250 I C 0.328 176.730 176.117 0.474 0.000 0.989 250 I CA -0.694 60.864 61.300 0.431 0.000 1.173 250 I CB 1.889 40.098 38.000 0.348 0.000 1.338 250 I HN 0.730 nan 8.210 nan 0.000 0.456 251 A N 4.778 127.862 122.820 0.439 0.000 2.572 251 A HA 0.677 4.997 4.320 0.000 0.000 0.295 251 A C -1.161 176.638 177.584 0.359 0.000 1.072 251 A CA -0.764 51.474 52.037 0.335 0.000 0.691 251 A CB 1.825 20.953 19.000 0.214 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.501 122.048 120.400 0.245 0.000 2.248 252 K HA 0.673 4.993 4.320 0.000 0.000 0.281 252 K C -1.384 175.241 176.600 0.041 0.000 1.054 252 K CA 0.092 56.410 56.287 0.053 0.000 0.903 252 K CB 0.175 32.623 32.500 -0.086 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.905 124.178 121.223 0.083 0.000 2.346 253 L HA 0.504 4.844 4.340 0.000 0.000 0.274 253 L C -0.309 176.555 176.870 -0.010 0.000 1.007 253 L CA -1.188 53.643 54.840 -0.015 0.000 0.818 253 L CB 2.001 43.933 42.059 -0.211 0.000 1.284 253 L HN 0.654 nan 8.230 nan 0.000 0.424 254 E N 1.265 121.422 120.200 -0.072 0.000 2.214 254 E HA 0.129 4.479 4.350 0.000 0.000 0.274 254 E C -0.621 175.908 176.600 -0.118 0.000 0.977 254 E CA -0.559 55.791 56.400 -0.085 0.000 0.827 254 E CB 1.380 31.003 29.700 -0.128 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.308 122.455 120.200 -0.088 0.000 2.491 255 E HA 0.079 4.429 4.350 0.000 0.000 0.250 255 E C 0.226 176.741 176.600 -0.142 0.000 1.061 255 E CA 1.116 57.467 56.400 -0.083 0.000 0.942 255 E CB -0.347 29.328 29.700 -0.040 0.000 0.957 255 E HN 0.786 nan 8.360 nan 0.000 0.480 256 G N 4.276 112.996 108.800 -0.133 0.000 2.336 256 G HA2 -0.179 3.781 3.960 0.000 0.000 0.194 256 G HA3 -0.179 3.781 3.960 0.000 0.000 0.194 256 G C -0.120 174.695 174.900 -0.141 0.000 0.999 256 G CA -0.103 44.915 45.100 -0.136 0.000 0.669 256 G HN 0.603 nan 8.290 nan 0.000 0.482 257 D N 1.340 121.645 120.400 -0.159 0.000 2.357 257 D HA 0.519 5.159 4.640 0.000 0.000 0.242 257 D C 0.482 176.701 176.300 -0.135 0.000 1.153 257 D CA 0.463 54.378 54.000 -0.142 0.000 0.918 257 D CB 0.799 41.509 40.800 -0.150 0.000 1.181 257 D HN 0.537 nan 8.370 nan 0.000 0.435 258 E N 0.151 120.288 120.200 -0.105 0.000 2.266 258 E HA 0.468 4.818 4.350 0.000 0.000 0.268 258 E C -0.671 175.894 176.600 -0.058 0.000 0.879 258 E CA -0.684 55.664 56.400 -0.087 0.000 0.762 258 E CB 2.088 31.755 29.700 -0.055 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.796 123.994 121.223 -0.043 0.000 2.317 259 L HA 0.434 4.774 4.340 0.000 0.000 0.281 259 L C -0.308 176.687 176.870 0.208 0.000 1.024 259 L CA -0.622 54.252 54.840 0.058 0.000 0.810 259 L CB 1.346 43.412 42.059 0.013 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.234 123.158 119.800 0.206 0.000 2.379 260 Q HA 0.630 4.970 4.340 0.000 0.000 0.278 260 Q C -1.552 174.396 176.000 -0.087 0.000 1.068 260 Q CA -0.877 55.032 55.803 0.176 0.000 0.816 260 Q CB 3.007 31.861 28.738 0.194 0.000 1.387 260 Q HN 0.597 nan 8.270 nan 0.000 0.413 261 L N 1.906 122.951 121.223 -0.296 0.000 2.280 261 L HA 0.874 5.214 4.340 0.000 0.000 0.287 261 L C -1.353 175.359 176.870 -0.264 0.000 1.023 261 L CA -0.513 54.054 54.840 -0.454 0.000 0.819 261 L CB 1.215 42.761 42.059 -0.855 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.352 128.981 122.820 -0.319 0.000 2.355 262 A HA 0.696 5.016 4.320 0.000 0.000 0.317 262 A C -0.778 176.651 177.584 -0.257 0.000 1.094 262 A CA -0.576 51.099 52.037 -0.604 0.000 0.764 262 A CB 1.067 19.591 19.000 -0.794 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.090 124.516 120.570 -0.241 0.000 2.306 263 I HA 0.273 4.443 4.170 0.000 0.000 0.288 263 I C -1.906 174.247 176.117 0.059 0.000 1.036 263 I CA -1.936 59.365 61.300 0.001 0.000 1.221 263 I CB 1.852 39.883 38.000 0.052 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.129 nan 4.420 nan 0.000 0.231 264 P C -0.617 176.603 177.300 -0.133 0.000 1.756 264 P CA 0.097 63.178 63.100 -0.032 0.000 0.990 264 P CB -0.089 31.619 31.700 0.013 0.000 1.973 265 R N 0.793 121.237 120.500 -0.094 0.000 2.561 265 R HA 0.282 4.622 4.340 0.000 0.000 0.266 265 R C -0.433 175.841 176.300 -0.042 0.000 1.091 265 R CA -0.746 55.312 56.100 -0.070 0.000 0.927 265 R CB 1.777 32.056 30.300 -0.036 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.137 122.312 120.200 -0.041 0.000 2.344 266 E HA 0.004 4.354 4.350 0.000 0.000 0.270 266 E C -0.030 176.573 176.600 0.005 0.000 1.021 266 E CA -0.082 56.310 56.400 -0.013 0.000 0.887 266 E CB 0.444 30.133 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.544 120.254 118.700 0.017 0.000 2.688 267 N HA -0.219 4.521 4.740 0.000 0.000 0.258 267 N C -1.139 174.381 175.510 0.017 0.000 1.016 267 N CA 0.549 53.608 53.050 0.016 0.000 0.747 267 N CB -0.580 37.914 38.487 0.012 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.315 124.149 122.820 0.023 0.000 2.498 268 A HA 0.126 4.446 4.320 0.000 0.000 0.239 268 A C 0.671 178.275 177.584 0.033 0.000 1.068 268 A CA 0.256 52.319 52.037 0.043 0.000 0.766 268 A CB 0.386 19.429 19.000 0.072 0.000 1.003 268 A HN 0.339 nan 8.150 nan 0.000 0.497 269 Q N 1.635 121.467 119.800 0.054 0.000 2.465 269 Q HA 0.426 4.766 4.340 0.000 0.000 0.237 269 Q C -0.178 175.837 176.000 0.026 0.000 1.051 269 Q CA 0.168 55.990 55.803 0.032 0.000 0.874 269 Q CB 0.440 29.201 28.738 0.038 0.000 1.207 269 Q HN 0.724 nan 8.270 nan 0.000 0.508 270 I N -2.370 118.175 120.570 -0.043 0.000 3.170 270 I HA 0.695 4.865 4.170 0.000 0.000 0.312 270 I C -0.126 175.926 176.117 -0.108 0.000 1.085 270 I CA -1.148 60.075 61.300 -0.130 0.000 0.999 270 I CB 2.141 39.986 38.000 -0.258 0.000 1.233 270 I HN 0.128 nan 8.210 nan 0.000 0.467 271 S N 1.281 116.903 115.700 -0.130 0.000 2.525 271 S HA 0.578 5.048 4.470 0.000 0.000 0.290 271 S C 0.002 174.550 174.600 -0.088 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.078 0.000 1.072 271 S CB 0.937 64.109 63.200 -0.047 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.188 124.376 121.223 -0.057 0.000 2.928 272 L HA 0.357 4.697 4.340 0.000 0.000 0.246 272 L C -0.348 176.525 176.870 0.004 0.000 1.239 272 L CA -0.257 54.550 54.840 -0.054 0.000 1.035 272 L CB 0.032 42.049 42.059 -0.070 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.687 121.104 120.400 0.028 0.000 2.308 273 D HA 0.106 4.746 4.640 0.000 0.000 0.251 273 D C 1.243 177.618 176.300 0.124 0.000 1.127 273 D CA 0.121 54.160 54.000 0.065 0.000 0.876 273 D CB 2.270 43.107 40.800 0.061 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.727 110.613 108.800 0.142 0.000 2.586 274 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 274 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 274 G C 0.835 175.887 174.900 0.254 0.000 1.128 274 G CA 0.313 45.539 45.100 0.210 0.000 0.774 274 G HN 0.505 nan 8.290 nan 0.000 0.543 275 D N -0.748 119.778 120.400 0.209 0.000 2.349 275 D HA 0.093 4.734 4.640 0.000 0.000 0.214 275 D C 1.438 177.941 176.300 0.339 0.000 1.063 275 D CA -0.078 54.047 54.000 0.208 0.000 0.847 275 D CB 0.414 41.285 40.800 0.118 0.000 0.933 275 D HN 0.170 nan 8.370 nan 0.000 0.513 276 V N -0.617 119.502 119.914 0.342 0.000 3.408 276 V HA 0.184 4.304 4.120 0.000 0.000 0.263 276 V C -0.254 175.919 176.094 0.132 0.000 1.503 276 V CA 0.744 63.201 62.300 0.261 0.000 1.046 276 V CB 0.991 32.891 31.823 0.128 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 2.965 117.631 114.554 0.186 0.000 2.963 277 T HA 0.615 4.965 4.350 0.000 0.000 0.328 277 T C -0.980 173.925 174.700 0.341 0.000 1.048 277 T CA -0.182 61.944 62.100 0.045 0.000 1.033 277 T CB 0.534 69.387 68.868 -0.025 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.191 121.311 119.950 0.283 0.000 2.664 278 F HA 0.933 5.460 4.527 0.000 0.000 0.317 278 F C -1.755 174.043 175.800 -0.002 0.000 1.108 278 F CA -2.001 56.131 58.000 0.220 0.000 0.957 278 F CB 1.403 40.520 39.000 0.196 0.000 1.365 278 F HN 0.344 nan 8.300 nan 0.000 0.475 279 F N 0.586 120.319 119.950 -0.362 0.000 2.604 279 F HA 0.824 5.351 4.527 0.000 0.000 0.316 279 F C -0.800 174.571 175.800 -0.715 0.000 1.136 279 F CA -1.033 56.548 58.000 -0.699 0.000 0.989 279 F CB 1.828 40.090 39.000 -1.230 0.000 1.258 279 F HN 1.013 nan 8.300 nan 0.000 0.451 280 G N 2.366 110.404 108.800 -1.270 0.000 2.623 280 G HA2 0.838 4.798 3.960 0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 0.000 0.000 0.290 280 G C -2.411 171.790 174.900 -1.165 0.000 1.437 280 G CA -0.351 43.992 45.100 -1.261 0.000 0.798 280 G HN 1.200 nan 8.290 nan 0.000 0.488 281 A N -0.552 121.948 122.820 -0.533 0.000 2.475 281 A HA 0.846 5.166 4.320 0.000 0.000 0.301 281 A C -1.709 175.981 177.584 0.178 0.000 1.059 281 A CA -0.627 51.322 52.037 -0.146 0.000 0.710 281 A CB 2.098 20.959 19.000 -0.231 0.000 1.288 281 A HN 1.792 nan 8.150 nan 0.000 0.408 282 L N 0.895 122.350 121.223 0.386 0.000 2.385 282 L HA 0.640 4.980 4.340 0.000 0.000 0.273 282 L C -0.330 176.724 176.870 0.306 0.000 0.990 282 L CA -0.359 54.698 54.840 0.361 0.000 0.821 282 L CB 1.786 44.092 42.059 0.412 0.000 1.279 282 L HN 0.702 nan 8.230 nan 0.000 0.412 283 K N 5.235 125.698 120.400 0.105 0.000 2.276 283 K HA 0.501 4.821 4.320 0.000 0.000 0.285 283 K C -1.001 175.491 176.600 -0.181 0.000 1.062 283 K CA -0.479 55.605 56.287 -0.339 0.000 0.918 283 K CB 0.562 32.781 32.500 -0.467 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.207 126.326 121.223 -0.173 0.000 2.417 284 L HA 0.216 4.556 4.340 0.000 0.000 0.268 284 L C 0.633 177.460 176.870 -0.072 0.000 1.158 284 L CA -0.643 54.162 54.840 -0.058 0.000 0.819 284 L CB 0.448 42.514 42.059 0.012 0.000 1.112 284 L HN 0.594 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.199 121.223 -0.039 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502