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_K 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 0.000 176.095 176.094 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 3.539 118.096 114.554 0.005 0.000 2.900 143 T HA 0.486 4.835 4.350 -0.001 0.000 0.295 143 T C -0.719 173.988 174.700 0.012 0.000 1.044 143 T CA -0.529 61.578 62.100 0.011 0.000 0.995 143 T CB 2.409 71.289 68.868 0.020 0.000 1.072 143 T HN 0.686 nan 8.240 nan 0.000 0.473 144 Q N 2.397 122.209 119.800 0.020 0.000 2.390 144 Q HA 0.231 4.570 4.340 -0.001 0.000 0.249 144 Q C -0.688 175.348 176.000 0.059 0.000 0.996 144 Q CA -0.677 55.141 55.803 0.025 0.000 0.899 144 Q CB 0.616 29.371 28.738 0.028 0.000 1.216 144 Q HN 0.513 nan 8.270 nan 0.000 0.465 145 D N 1.753 122.186 120.400 0.055 0.000 2.362 145 D HA 0.248 4.887 4.640 -0.001 0.000 0.242 145 D C -0.116 176.261 176.300 0.129 0.000 1.132 145 D CA 0.044 54.099 54.000 0.091 0.000 0.907 145 D CB 0.813 41.663 40.800 0.083 0.000 1.195 145 D HN 0.605 nan 8.370 nan 0.000 0.429 146 C N -0.045 119.336 119.300 0.135 0.000 3.289 146 C HA 0.756 5.215 4.460 -0.001 0.000 0.354 146 C C -1.208 173.726 174.990 -0.092 0.000 1.201 146 C CA -1.172 57.913 59.018 0.112 0.000 1.199 146 C CB 0.079 27.954 27.740 0.225 0.000 1.511 146 C HN 0.684 nan 8.230 nan 0.000 0.506 147 L N 1.433 122.500 121.223 -0.261 0.000 2.445 147 L HA 0.793 5.132 4.340 -0.001 0.000 0.262 147 L C -0.949 175.548 176.870 -0.622 0.000 0.974 147 L CA -0.058 54.458 54.840 -0.540 0.000 0.822 147 L CB 1.993 43.839 42.059 -0.355 0.000 1.339 147 L HN 1.040 nan 8.230 nan 0.000 0.409 148 Q N 3.819 123.136 119.800 -0.805 0.000 2.397 148 Q HA 0.707 5.047 4.340 -0.001 0.000 0.275 148 Q C -2.098 173.705 176.000 -0.329 0.000 1.090 148 Q CA -0.730 54.784 55.803 -0.482 0.000 0.809 148 Q CB 2.429 31.024 28.738 -0.238 0.000 1.362 148 Q HN 0.731 nan 8.270 nan 0.000 0.431 149 L N 4.278 125.334 121.223 -0.279 0.000 2.370 149 L HA 0.699 5.039 4.340 -0.001 0.000 0.266 149 L C -0.463 176.455 176.870 0.080 0.000 1.002 149 L CA -1.053 53.698 54.840 -0.148 0.000 0.818 149 L CB 2.025 43.849 42.059 -0.392 0.000 1.325 149 L HN 0.674 nan 8.230 nan 0.000 0.418 150 I N -0.884 119.882 120.570 0.326 0.000 2.828 150 I HA 0.822 4.991 4.170 -0.001 0.000 0.302 150 I C 0.019 176.478 176.117 0.568 0.000 1.101 150 I CA -1.010 60.575 61.300 0.476 0.000 1.031 150 I CB 2.069 40.251 38.000 0.303 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.470 125.562 122.820 0.453 0.000 2.540 151 A HA 0.103 4.423 4.320 -0.001 0.000 0.239 151 A C -0.275 177.359 177.584 0.084 0.000 1.061 151 A CA 0.284 52.388 52.037 0.112 0.000 0.758 151 A CB -0.136 18.852 19.000 -0.020 0.000 0.991 151 A HN 0.806 nan 8.150 nan 0.000 0.502 152 D N 1.683 122.086 120.400 0.004 0.000 2.467 152 D HA 0.292 4.931 4.640 -0.001 0.000 0.220 152 D C 1.216 177.506 176.300 -0.017 0.000 1.103 152 D CA 0.335 54.346 54.000 0.018 0.000 0.886 152 D CB 0.327 41.139 40.800 0.021 0.000 1.025 152 D HN 0.383 nan 8.370 nan 0.000 0.514 153 S N 2.640 118.340 115.700 -0.000 0.000 2.537 153 S HA -0.119 4.351 4.470 -0.001 0.000 0.240 153 S C 1.119 175.714 174.600 -0.010 0.000 0.981 153 S CA 0.403 58.597 58.200 -0.010 0.000 0.948 153 S CB -0.002 63.201 63.200 0.005 0.000 0.759 153 S HN 0.466 nan 8.310 nan 0.000 0.531 154 E N 1.067 121.264 120.200 -0.004 0.000 2.479 154 E HA 0.187 4.537 4.350 -0.001 0.000 0.193 154 E C -0.130 176.464 176.600 -0.011 0.000 1.049 154 E CA 0.260 56.658 56.400 -0.003 0.000 0.870 154 E CB 0.411 30.115 29.700 0.006 0.000 0.944 154 E HN 0.445 nan 8.360 nan 0.000 0.492 155 T N 2.164 116.704 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.751 4.350 -0.001 0.000 0.292 155 T C -2.581 172.093 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.666 71.513 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.281 156 P C -0.175 177.093 177.300 -0.053 0.000 1.249 156 P CA -0.468 62.608 63.100 -0.040 0.000 0.810 156 P CB 0.314 31.999 31.700 -0.026 0.000 1.008 157 T N -0.249 114.271 114.554 -0.056 0.000 2.946 157 T HA 0.189 4.538 4.350 -0.001 0.000 0.311 157 T C 0.687 175.374 174.700 -0.021 0.000 1.063 157 T CA -0.341 61.722 62.100 -0.060 0.000 1.139 157 T CB -0.288 68.549 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.921 123.491 120.570 0.000 0.000 2.371 158 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 158 I C 0.533 176.718 176.117 0.112 0.000 1.028 158 I CA -0.656 60.664 61.300 0.033 0.000 1.345 158 I CB 0.895 38.901 38.000 0.010 0.000 1.407 158 I HN 0.529 nan 8.210 nan 0.000 0.501 159 Q N 6.871 126.718 119.800 0.079 0.000 2.307 159 Q HA 0.384 4.723 4.340 -0.001 0.000 0.262 159 Q C -0.589 175.478 176.000 0.113 0.000 0.961 159 Q CA -0.366 55.503 55.803 0.110 0.000 0.882 159 Q CB 2.127 30.901 28.738 0.060 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.867 121.387 120.400 0.200 0.000 3.278 160 K HA 0.283 4.603 4.320 -0.001 0.000 0.200 160 K C -0.288 176.437 176.600 0.209 0.000 1.107 160 K CA -0.265 56.124 56.287 0.171 0.000 0.923 160 K CB 1.040 33.629 32.500 0.147 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 0.994 109.874 108.800 0.134 0.000 3.106 161 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.352 161 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.352 161 G C 0.378 175.320 174.900 0.071 0.000 0.563 161 G CA 0.368 45.520 45.100 0.087 0.000 0.945 161 G HN 0.357 nan 8.290 nan 0.000 0.470 162 S N 0.222 115.900 115.700 -0.037 0.000 1.811 162 S HA -0.265 4.204 4.470 -0.001 0.000 0.234 162 S C 0.809 175.218 174.600 -0.318 0.000 0.947 162 S CA 2.105 60.168 58.200 -0.228 0.000 1.485 162 S CB -1.248 61.726 63.200 -0.376 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 1.014 121.342 120.300 0.047 0.000 2.528 163 Y HA 0.640 5.189 4.550 -0.001 0.000 0.335 163 Y C 0.519 176.435 175.900 0.027 0.000 1.093 163 Y CA -0.606 57.488 58.100 -0.010 0.000 1.134 163 Y CB 1.702 40.151 38.460 -0.018 0.000 1.253 163 Y HN -0.002 nan 8.280 nan 0.000 0.478 164 T N 2.917 117.512 114.554 0.067 0.000 2.841 164 T HA 0.494 4.844 4.350 -0.001 0.000 0.285 164 T C -1.287 173.333 174.700 -0.134 0.000 0.991 164 T CA -0.681 61.453 62.100 0.058 0.000 0.966 164 T CB 0.244 69.121 68.868 0.016 0.000 0.962 164 T HN 0.204 nan 8.240 nan 0.000 0.438 165 F N 1.613 121.537 119.950 -0.043 0.000 2.450 165 F HA 0.564 5.091 4.527 -0.001 0.000 0.332 165 F C 0.332 175.980 175.800 -0.255 0.000 1.093 165 F CA -1.153 56.776 58.000 -0.117 0.000 1.003 165 F CB 1.184 40.131 39.000 -0.089 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.729 124.459 119.914 -0.307 0.000 2.583 166 V HA 0.246 4.366 4.120 -0.001 0.000 0.287 166 V C -1.991 173.580 176.094 -0.871 0.000 1.051 166 V CA -1.616 60.270 62.300 -0.691 0.000 1.010 166 V CB 0.985 32.085 31.823 -1.204 0.000 0.988 166 V HN 0.492 nan 8.190 nan 0.000 0.478 167 P HA 0.137 nan 4.420 nan 0.000 0.284 167 P C -0.909 176.161 177.300 -0.384 0.000 1.343 167 P CA -0.352 62.526 63.100 -0.369 0.000 0.826 167 P CB 0.243 31.829 31.700 -0.190 0.000 0.956 168 W N 4.062 125.386 121.300 0.040 0.000 2.237 168 W HA 0.457 5.117 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 -0.788 56.587 57.345 0.048 0.000 1.253 168 W CB 0.833 30.337 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.765 125.207 121.223 0.365 0.000 2.410 169 L HA 0.461 4.801 4.340 -0.001 0.000 0.270 169 L C -0.966 176.006 176.870 0.170 0.000 0.983 169 L CA -1.072 53.889 54.840 0.202 0.000 0.822 169 L CB 1.303 43.455 42.059 0.155 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.379 124.663 121.223 0.101 0.000 2.534 170 L HA 0.176 4.515 4.340 -0.001 0.000 0.271 170 L C 1.209 178.118 176.870 0.065 0.000 1.178 170 L CA 1.038 55.905 54.840 0.044 0.000 0.907 170 L CB 0.974 43.043 42.059 0.017 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.143 120.872 115.700 0.049 0.000 2.371 171 S HA 0.202 4.671 4.470 -0.001 0.000 0.221 171 S C 0.038 174.780 174.600 0.236 0.000 1.036 171 S CA 0.698 58.981 58.200 0.138 0.000 0.965 171 S CB -0.053 63.245 63.200 0.162 0.000 0.845 171 S HN 0.687 nan 8.310 nan 0.000 0.475 172 F N -0.226 119.731 119.950 0.011 0.000 2.725 172 F HA 0.598 5.125 4.527 -0.001 0.000 0.311 172 F C -1.405 174.395 175.800 0.000 0.000 1.121 172 F CA -1.199 56.806 58.000 0.008 0.000 0.978 172 F CB 0.874 39.880 39.000 0.010 0.000 1.274 172 F HN -0.063 nan 8.300 nan 0.000 0.440 173 K N 3.851 124.272 120.400 0.034 0.000 2.507 173 K HA 0.577 4.897 4.320 -0.001 0.000 0.252 173 K C -1.712 174.977 176.600 0.147 0.000 0.943 173 K CA -0.757 55.489 56.287 -0.069 0.000 0.808 173 K CB 1.950 34.418 32.500 -0.052 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.058 123.658 120.500 0.166 0.000 2.534 174 R HA 0.512 4.851 4.340 -0.001 0.000 0.301 174 R C -0.349 176.019 176.300 0.113 0.000 0.961 174 R CA 0.477 56.700 56.100 0.205 0.000 0.871 174 R CB 1.508 32.003 30.300 0.326 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.425 110.275 108.800 0.083 0.000 2.615 175 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 175 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 175 G C 0.045 174.972 174.900 0.045 0.000 1.339 175 G CA 0.012 45.148 45.100 0.060 0.000 0.884 175 G HN 0.762 nan 8.290 nan 0.000 0.559 176 S N -1.679 114.046 115.700 0.042 0.000 2.733 176 S HA 0.598 5.067 4.470 -0.001 0.000 0.247 176 S C 1.976 176.600 174.600 0.040 0.000 1.043 176 S CA 1.087 59.307 58.200 0.032 0.000 1.066 176 S CB 0.894 64.110 63.200 0.027 0.000 1.045 176 S HN 2.115 nan 8.310 nan 0.000 0.586 177 A N 1.496 124.357 122.820 0.068 0.000 2.016 177 A HA 0.488 4.808 4.320 -0.001 0.000 0.217 177 A C 0.720 178.360 177.584 0.093 0.000 1.162 177 A CA 0.545 52.652 52.037 0.116 0.000 0.662 177 A CB -0.229 18.887 19.000 0.193 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.815 120.434 121.223 0.043 0.000 2.354 178 L HA 0.617 4.957 4.340 -0.001 0.000 0.269 178 L C -0.481 176.345 176.870 -0.073 0.000 1.005 178 L CA -0.513 54.299 54.840 -0.047 0.000 0.819 178 L CB 2.157 44.169 42.059 -0.077 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.730 120.869 120.200 -0.102 0.000 2.408 179 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 179 E C -1.587 174.950 176.600 -0.106 0.000 0.935 179 E CA -0.766 55.582 56.400 -0.087 0.000 0.775 179 E CB 2.947 32.612 29.700 -0.058 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.347 122.497 120.200 -0.082 0.000 2.197 180 E HA 0.225 4.575 4.350 -0.001 0.000 0.281 180 E C -1.251 175.327 176.600 -0.036 0.000 0.995 180 E CA -0.306 56.053 56.400 -0.067 0.000 0.808 180 E CB 1.139 30.813 29.700 -0.045 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.402 124.787 120.400 -0.025 0.000 2.637 181 K HA 0.098 4.418 4.320 -0.001 0.000 0.248 181 K C -1.071 175.529 176.600 0.000 0.000 0.971 181 K CA -0.278 55.999 56.287 -0.016 0.000 0.858 181 K CB 0.745 33.226 32.500 -0.031 0.000 1.170 181 K HN 0.656 nan 8.250 nan 0.000 0.443 182 E N 3.236 123.440 120.200 0.006 0.000 2.210 182 E HA -0.351 3.999 4.350 -0.001 0.000 0.201 182 E C -0.451 176.168 176.600 0.033 0.000 1.339 182 E CA 0.713 57.116 56.400 0.006 0.000 0.699 182 E CB -1.109 28.580 29.700 -0.019 0.000 1.126 182 E HN 0.899 nan 8.360 nan 0.000 0.355 183 N N -0.627 118.126 118.700 0.088 0.000 2.741 183 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 183 N C -0.710 174.964 175.510 0.274 0.000 1.112 183 N CA 1.788 54.960 53.050 0.204 0.000 0.750 183 N CB -0.166 38.411 38.487 0.150 0.000 1.119 183 N HN 0.358 nan 8.380 nan 0.000 0.561 184 K N 0.058 120.544 120.400 0.143 0.000 2.444 184 K HA 0.569 4.889 4.320 -0.001 0.000 0.252 184 K C -0.246 176.356 176.600 0.004 0.000 0.993 184 K CA -0.690 55.671 56.287 0.123 0.000 0.847 184 K CB 1.671 34.213 32.500 0.070 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.633 123.164 120.570 -0.064 0.000 2.315 185 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 185 I C -0.764 175.250 176.117 -0.173 0.000 1.006 185 I CA -0.830 60.346 61.300 -0.207 0.000 1.265 185 I CB 0.924 38.675 38.000 -0.414 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.582 129.711 121.223 -0.156 0.000 2.282 186 L HA 0.461 4.801 4.340 -0.001 0.000 0.288 186 L C -0.399 176.370 176.870 -0.169 0.000 1.033 186 L CA -0.269 54.487 54.840 -0.139 0.000 0.807 186 L CB 1.533 43.535 42.059 -0.094 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.278 126.076 119.914 -0.194 0.000 2.530 187 V HA 0.341 4.460 4.120 -0.001 0.000 0.282 187 V C 0.745 176.780 176.094 -0.099 0.000 1.048 187 V CA -0.408 61.768 62.300 -0.206 0.000 0.997 187 V CB 1.020 32.674 31.823 -0.282 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.766 123.145 120.400 -0.036 0.000 2.402 188 K HA 0.378 4.698 4.320 -0.001 0.000 0.204 188 K C -0.008 176.609 176.600 0.030 0.000 1.056 188 K CA 0.098 56.381 56.287 -0.007 0.000 1.069 188 K CB 1.194 33.693 32.500 -0.003 0.000 0.888 188 K HN 0.700 nan 8.250 nan 0.000 0.546 189 E N 0.899 121.148 120.200 0.082 0.000 2.287 189 E HA 0.174 4.524 4.350 -0.001 0.000 0.274 189 E C -1.243 175.452 176.600 0.158 0.000 0.896 189 E CA -0.235 56.226 56.400 0.101 0.000 0.788 189 E CB 1.887 31.650 29.700 0.105 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.538 116.142 114.554 0.084 0.000 2.946 190 T HA 0.464 4.814 4.350 -0.001 0.000 0.311 190 T C 0.339 175.082 174.700 0.071 0.000 1.063 190 T CA 0.510 62.657 62.100 0.078 0.000 1.139 190 T CB 0.816 69.693 68.868 0.014 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.119 109.965 108.800 0.078 0.000 2.317 191 G HA2 0.369 4.328 3.960 -0.001 0.000 0.293 191 G HA3 0.369 4.328 3.960 -0.001 0.000 0.293 191 G C -2.251 172.555 174.900 -0.157 0.000 1.287 191 G CA -0.984 44.044 45.100 -0.119 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.125 120.109 120.300 -0.112 0.000 2.326 192 Y HA 0.735 5.284 4.550 -0.001 0.000 0.337 192 Y C -0.119 175.684 175.900 -0.162 0.000 1.023 192 Y CA -0.286 57.819 58.100 0.007 0.000 1.143 192 Y CB 1.311 39.779 38.460 0.014 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.800 122.903 119.950 0.255 0.000 2.579 193 F HA 0.426 4.953 4.527 -0.001 0.000 0.324 193 F C -0.848 175.125 175.800 0.288 0.000 1.058 193 F CA -1.480 56.651 58.000 0.217 0.000 0.944 193 F CB 1.329 40.399 39.000 0.116 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 4.079 124.225 119.950 0.327 0.000 2.361 194 F HA 0.664 5.190 4.527 -0.001 0.000 0.364 194 F C -0.879 175.090 175.800 0.281 0.000 1.117 194 F CA -1.025 57.127 58.000 0.252 0.000 1.071 194 F CB 0.180 39.293 39.000 0.187 0.000 1.188 194 F HN 0.236 nan 8.300 nan 0.000 0.464 195 I N 7.514 127.927 120.570 -0.263 0.000 2.437 195 I HA 0.383 4.553 4.170 -0.001 0.000 0.298 195 I C -1.082 174.746 176.117 -0.482 0.000 0.984 195 I CA -1.067 60.078 61.300 -0.258 0.000 1.214 195 I CB 1.459 39.460 38.000 0.001 0.000 1.365 195 I HN 0.602 nan 8.210 nan 0.000 0.469 196 Y N 2.600 122.666 120.300 -0.390 0.000 2.571 196 Y HA 0.913 5.463 4.550 -0.001 0.000 0.341 196 Y C -0.539 175.281 175.900 -0.133 0.000 1.076 196 Y CA -1.193 56.664 58.100 -0.405 0.000 1.029 196 Y CB 1.822 40.091 38.460 -0.318 0.000 1.308 196 Y HN 0.629 nan 8.280 nan 0.000 0.461 197 G N 1.763 110.429 108.800 -0.223 0.000 2.768 197 G HA2 0.486 4.446 3.960 -0.001 0.000 0.297 197 G HA3 0.486 4.446 3.960 -0.001 0.000 0.297 197 G C -2.585 172.103 174.900 -0.354 0.000 1.430 197 G CA -0.946 44.034 45.100 -0.199 0.000 1.030 197 G HN 0.888 nan 8.290 nan 0.000 0.553 198 Q N 0.777 120.235 119.800 -0.570 0.000 2.359 198 Q HA 0.734 5.073 4.340 -0.001 0.000 0.274 198 Q C -1.764 173.939 176.000 -0.495 0.000 1.074 198 Q CA -0.732 54.788 55.803 -0.471 0.000 0.810 198 Q CB 2.932 31.354 28.738 -0.527 0.000 1.342 198 Q HN 0.483 nan 8.270 nan 0.000 0.427 199 V N 3.391 123.122 119.914 -0.304 0.000 2.789 199 V HA 0.441 4.561 4.120 -0.001 0.000 0.311 199 V C -1.178 174.704 176.094 -0.353 0.000 1.073 199 V CA -0.909 61.144 62.300 -0.412 0.000 0.921 199 V CB 1.846 33.278 31.823 -0.652 0.000 1.009 199 V HN 0.772 nan 8.190 nan 0.000 0.426 200 L N 5.037 126.048 121.223 -0.352 0.000 2.262 200 L HA 0.571 4.911 4.340 -0.001 0.000 0.288 200 L C -1.051 175.633 176.870 -0.310 0.000 1.035 200 L CA -0.039 54.682 54.840 -0.198 0.000 0.820 200 L CB 0.297 42.314 42.059 -0.070 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.531 122.838 120.300 0.010 0.000 2.308 201 Y HA 0.426 4.976 4.550 -0.001 0.000 0.329 201 Y C 1.371 177.271 175.900 -0.000 0.000 1.111 201 Y CA 0.014 58.114 58.100 -0.001 0.000 1.179 201 Y CB 1.479 39.936 38.460 -0.005 0.000 1.201 201 Y HN 0.673 nan 8.280 nan 0.000 0.483 202 T N -2.427 112.201 114.554 0.123 0.000 3.288 202 T HA 0.123 4.472 4.350 -0.001 0.000 0.293 202 T C -0.361 174.383 174.700 0.074 0.000 1.008 202 T CA -0.550 61.595 62.100 0.075 0.000 0.929 202 T CB -0.144 68.745 68.868 0.034 0.000 1.152 202 T HN 0.517 nan 8.240 nan 0.000 0.517 203 D N 1.283 121.747 120.400 0.106 0.000 2.255 203 D HA 0.305 4.945 4.640 -0.001 0.000 0.249 203 D C 0.734 177.062 176.300 0.046 0.000 1.078 203 D CA -0.364 53.680 54.000 0.073 0.000 0.896 203 D CB 1.981 42.834 40.800 0.089 0.000 1.194 203 D HN 0.032 nan 8.370 nan 0.000 0.429 204 K N 0.625 121.047 120.400 0.036 0.000 2.365 204 K HA 0.046 4.365 4.320 -0.001 0.000 0.197 204 K C 0.334 176.957 176.600 0.039 0.000 1.042 204 K CA 0.235 56.542 56.287 0.033 0.000 0.987 204 K CB -0.035 32.484 32.500 0.031 0.000 0.779 204 K HN 0.352 nan 8.250 nan 0.000 0.484 205 T N 1.061 115.636 114.554 0.035 0.000 2.934 205 T HA -0.133 4.217 4.350 -0.001 0.000 0.321 205 T C 0.924 175.658 174.700 0.057 0.000 1.080 205 T CA 0.617 62.754 62.100 0.062 0.000 1.132 205 T CB 0.154 69.037 68.868 0.024 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.543 206 Y N 1.394 121.671 120.300 -0.038 0.000 2.298 206 Y HA 0.162 4.711 4.550 -0.001 0.000 0.287 206 Y C 0.640 176.506 175.900 -0.056 0.000 1.164 206 Y CA 0.524 58.600 58.100 -0.039 0.000 1.229 206 Y CB 0.070 38.509 38.460 -0.035 0.000 0.977 206 Y HN 0.606 nan 8.280 nan 0.000 0.538 207 A N 1.426 123.709 122.820 -0.894 0.000 2.437 207 A HA 0.649 4.969 4.320 -0.001 0.000 0.293 207 A C -0.920 176.327 177.584 -0.562 0.000 1.038 207 A CA -0.927 50.624 52.037 -0.810 0.000 0.708 207 A CB 1.060 19.355 19.000 -1.174 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.917 120.214 119.600 -0.506 0.000 2.821 208 M HA 0.900 5.380 4.480 -0.001 0.000 0.304 208 M C 0.509 176.330 176.300 -0.798 0.000 1.233 208 M CA -0.075 54.824 55.300 -0.669 0.000 0.851 208 M CB 1.656 33.749 32.600 -0.844 0.000 1.723 208 M HN 1.641 nan 8.290 nan 0.000 0.493 209 G N 0.087 108.306 108.800 -0.968 0.000 2.337 209 G HA2 0.438 4.397 3.960 -0.001 0.000 0.298 209 G HA3 0.438 4.397 3.960 -0.001 0.000 0.298 209 G C -1.994 172.851 174.900 -0.092 0.000 1.335 209 G CA -0.788 43.994 45.100 -0.531 0.000 0.875 209 G HN 1.099 nan 8.290 nan 0.000 0.579 210 H N -2.086 116.992 119.070 0.012 0.000 2.960 210 H HA 0.839 5.395 4.556 -0.001 0.000 0.338 210 H C -0.919 174.389 175.328 -0.033 0.000 1.261 210 H CA -1.306 54.748 56.048 0.010 0.000 1.136 210 H CB 1.568 31.353 29.762 0.038 0.000 1.875 210 H HN 0.556 nan 8.280 nan 0.000 0.550 211 L N 1.434 122.688 121.223 0.053 0.000 2.362 211 L HA 0.473 4.813 4.340 -0.001 0.000 0.275 211 L C -0.726 176.147 176.870 0.004 0.000 0.998 211 L CA -0.844 53.997 54.840 0.001 0.000 0.820 211 L CB 2.071 44.115 42.059 -0.026 0.000 1.270 211 L HN 0.527 nan 8.230 nan 0.000 0.415 212 I N 3.268 123.866 120.570 0.046 0.000 2.307 212 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 212 I C -0.127 176.002 176.117 0.019 0.000 1.054 212 I CA -0.149 61.180 61.300 0.049 0.000 1.218 212 I CB 0.986 39.121 38.000 0.225 0.000 1.398 212 I HN 0.651 nan 8.210 nan 0.000 0.475 213 Q N 5.930 125.725 119.800 -0.009 0.000 2.248 213 Q HA 0.594 4.933 4.340 -0.001 0.000 0.263 213 Q C -0.410 175.584 176.000 -0.010 0.000 1.007 213 Q CA -0.971 54.814 55.803 -0.030 0.000 0.877 213 Q CB 2.701 31.410 28.738 -0.048 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.119 121.595 120.500 -0.040 0.000 2.480 214 R HA 0.306 4.645 4.340 -0.001 0.000 0.306 214 R C -1.193 175.082 176.300 -0.042 0.000 0.958 214 R CA -0.554 55.520 56.100 -0.044 0.000 0.861 214 R CB 0.909 31.171 30.300 -0.062 0.000 1.171 214 R HN 0.484 nan 8.270 nan 0.000 0.445 215 K N 4.425 124.800 120.400 -0.043 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.001 0.000 0.264 215 K C -0.610 175.958 176.600 -0.053 0.000 1.083 215 K CA -0.474 55.788 56.287 -0.041 0.000 0.958 215 K CB 1.393 33.870 32.500 -0.038 0.000 1.318 215 K HN 0.387 nan 8.250 nan 0.000 0.448 216 K N 1.214 121.589 120.400 -0.043 0.000 2.489 216 K HA -0.055 4.265 4.320 -0.001 0.000 0.278 216 K C 1.028 177.594 176.600 -0.056 0.000 1.000 216 K CA -0.197 56.064 56.287 -0.044 0.000 1.012 216 K CB 1.023 33.520 32.500 -0.005 0.000 0.903 216 K HN 0.253 nan 8.250 nan 0.000 0.485 217 V N 3.710 123.563 119.914 -0.103 0.000 2.878 217 V HA -0.068 4.052 4.120 -0.001 0.000 0.250 217 V C 0.107 176.198 176.094 -0.005 0.000 1.075 217 V CA 0.966 63.201 62.300 -0.108 0.000 1.096 217 V CB -0.188 31.506 31.823 -0.217 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.478 118.541 119.070 -0.085 0.000 2.504 218 H HA 0.616 5.172 4.556 -0.001 0.000 0.322 218 H C -0.989 174.215 175.328 -0.205 0.000 1.055 218 H CA -0.760 55.187 56.048 -0.169 0.000 1.231 218 H CB 1.659 31.386 29.762 -0.059 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.956 124.700 119.914 -0.284 0.000 2.638 219 V HA 0.301 4.421 4.120 -0.001 0.000 0.306 219 V C -0.832 174.978 176.094 -0.474 0.000 1.052 219 V CA -0.819 61.348 62.300 -0.222 0.000 0.885 219 V CB 1.400 33.158 31.823 -0.107 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.910 121.867 119.950 0.010 0.000 2.508 220 F HA 0.782 5.309 4.527 -0.001 0.000 0.325 220 F C 1.202 177.002 175.800 0.000 0.000 1.090 220 F CA 0.428 58.427 58.000 -0.002 0.000 0.945 220 F CB 1.822 40.819 39.000 -0.006 0.000 1.156 220 F HN 0.836 nan 8.300 nan 0.000 0.463 221 G N 2.286 111.187 108.800 0.168 0.000 2.684 221 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.332 221 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.332 221 G C 0.577 175.515 174.900 0.064 0.000 1.306 221 G CA 0.815 45.974 45.100 0.097 0.000 1.002 221 G HN 0.892 nan 8.290 nan 0.000 0.545 222 D N 1.643 122.078 120.400 0.057 0.000 2.352 222 D HA 0.159 4.799 4.640 -0.001 0.000 0.236 222 D C 0.721 177.048 176.300 0.044 0.000 1.148 222 D CA 0.487 54.511 54.000 0.041 0.000 0.844 222 D CB -0.313 40.506 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.178 120.417 120.200 0.065 0.000 2.418 223 E HA 0.181 4.530 4.350 -0.001 0.000 0.261 223 E C -0.102 176.521 176.600 0.039 0.000 1.070 223 E CA -0.207 56.233 56.400 0.065 0.000 0.931 223 E CB 1.077 30.842 29.700 0.107 0.000 0.954 223 E HN 0.266 nan 8.360 nan 0.000 0.439 224 L N 2.020 123.261 121.223 0.031 0.000 2.289 224 L HA 0.070 4.409 4.340 -0.001 0.000 0.285 224 L C 1.459 178.336 176.870 0.012 0.000 1.049 224 L CA -0.195 54.655 54.840 0.017 0.000 0.804 224 L CB 1.438 43.505 42.059 0.014 0.000 1.195 224 L HN 0.616 nan 8.230 nan 0.000 0.428 225 S N 2.746 118.447 115.700 0.002 0.000 2.453 225 S HA -0.021 4.448 4.470 -0.001 0.000 0.231 225 S C 0.318 174.910 174.600 -0.013 0.000 1.005 225 S CA 0.181 58.376 58.200 -0.007 0.000 0.949 225 S CB -0.061 63.130 63.200 -0.015 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.190 123.406 121.223 -0.012 0.000 2.305 226 L HA 0.638 4.978 4.340 -0.001 0.000 0.284 226 L C -1.152 175.704 176.870 -0.023 0.000 1.013 226 L CA -0.557 54.270 54.840 -0.021 0.000 0.819 226 L CB 1.795 43.841 42.059 -0.022 0.000 1.227 226 L HN 0.023 nan 8.230 nan 0.000 0.417 227 V N 3.407 123.299 119.914 -0.036 0.000 2.604 227 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 227 V C -0.034 176.016 176.094 -0.074 0.000 1.043 227 V CA -0.610 61.661 62.300 -0.049 0.000 0.888 227 V CB 2.123 33.914 31.823 -0.053 0.000 0.995 227 V HN 0.762 nan 8.190 nan 0.000 0.429 228 T N 6.205 120.710 114.554 -0.080 0.000 2.727 228 T HA 0.390 4.739 4.350 -0.001 0.000 0.298 228 T C 1.197 175.783 174.700 -0.192 0.000 0.942 228 T CA -0.187 61.853 62.100 -0.101 0.000 0.997 228 T CB 0.759 69.588 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.320 123.361 121.223 -0.302 0.000 2.068 229 L HA 0.262 4.601 4.340 -0.001 0.000 0.204 229 L C -0.130 176.141 176.870 -0.999 0.000 1.076 229 L CA 1.146 55.546 54.840 -0.733 0.000 0.753 229 L CB 0.024 41.527 42.059 -0.926 0.000 0.910 229 L HN 0.532 nan 8.230 nan 0.000 0.439 230 F N -1.038 118.904 119.950 -0.014 0.000 2.619 230 F HA 0.499 5.026 4.527 -0.001 0.000 0.308 230 F C -0.270 175.495 175.800 -0.059 0.000 1.097 230 F CA -1.033 56.951 58.000 -0.028 0.000 0.953 230 F CB 1.461 40.444 39.000 -0.029 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.918 121.477 120.500 0.098 0.000 2.574 231 R HA 0.807 5.146 4.340 -0.001 0.000 0.288 231 R C -1.980 174.251 176.300 -0.114 0.000 1.004 231 R CA -0.512 55.560 56.100 -0.046 0.000 0.895 231 R CB 1.417 31.684 30.300 -0.055 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.668 123.082 118.600 -0.311 0.000 2.366 232 c HA 0.788 5.358 4.570 -0.001 0.000 0.345 232 c C -0.096 173.817 174.090 -0.295 0.000 1.209 232 c CA -0.507 55.635 56.329 -0.311 0.000 2.050 232 c CB 0.362 42.566 42.510 -0.510 0.000 2.359 232 c HN 0.911 nan 8.230 nan 0.000 0.527 233 I N 4.970 125.425 120.570 -0.192 0.000 2.680 233 I HA 0.399 4.569 4.170 -0.001 0.000 0.291 233 I C -1.737 174.275 176.117 -0.174 0.000 1.244 233 I CA -0.144 61.025 61.300 -0.219 0.000 1.042 233 I CB 1.739 39.623 38.000 -0.192 0.000 1.277 233 I HN 0.576 nan 8.210 nan 0.000 0.423 234 Q N 5.619 125.282 119.800 -0.228 0.000 2.347 234 Q HA 0.441 4.780 4.340 -0.001 0.000 0.271 234 Q C -1.256 174.626 176.000 -0.197 0.000 1.064 234 Q CA -0.868 54.839 55.803 -0.160 0.000 0.800 234 Q CB 2.656 31.338 28.738 -0.093 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.319 120.939 118.700 -0.133 0.000 2.513 235 N HA 0.274 5.013 4.740 -0.001 0.000 0.268 235 N C -0.310 175.152 175.510 -0.081 0.000 1.180 235 N CA 0.226 53.201 53.050 -0.124 0.000 0.948 235 N CB 0.706 39.161 38.487 -0.054 0.000 1.083 235 N HN 0.390 nan 8.380 nan 0.000 0.455 236 M N 2.422 121.977 119.600 -0.076 0.000 2.578 236 M HA 0.503 4.983 4.480 -0.001 0.000 0.321 236 M C -1.966 174.338 176.300 0.007 0.000 1.182 236 M CA -1.968 53.315 55.300 -0.028 0.000 0.965 236 M CB 1.051 33.631 32.600 -0.033 0.000 1.694 236 M HN 0.298 nan 8.290 nan 0.000 0.461 237 P HA 0.366 nan 4.420 nan 0.000 0.284 237 P C -0.429 176.887 177.300 0.028 0.000 1.292 237 P CA -0.239 62.875 63.100 0.024 0.000 0.800 237 P CB 1.328 33.041 31.700 0.022 0.000 1.188 238 E N -1.231 118.985 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 -0.001 0.000 0.196 238 E C -0.178 176.435 176.600 0.022 0.000 1.033 238 E CA 0.401 56.817 56.400 0.026 0.000 0.886 238 E CB 0.256 29.970 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.095 113.472 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 -0.001 0.000 0.291 239 T C 0.066 174.778 174.700 0.021 0.000 0.990 239 T CA -0.820 61.291 62.100 0.019 0.000 0.976 239 T CB 1.106 69.984 68.868 0.017 0.000 0.970 239 T HN 0.102 nan 8.240 nan 0.000 0.438 240 L N 0.594 121.830 121.223 0.022 0.000 3.550 240 L HA -0.093 4.246 4.340 -0.001 0.000 0.523 240 L C -2.436 174.451 176.870 0.029 0.000 1.312 240 L CA -0.610 54.244 54.840 0.024 0.000 0.864 240 L CB -1.499 40.573 42.059 0.021 0.000 1.592 240 L HN 0.518 nan 8.230 nan 0.000 0.859 241 P HA 0.214 nan 4.420 nan 0.000 0.271 241 P C -0.413 176.918 177.300 0.051 0.000 1.233 241 P CA 0.205 63.330 63.100 0.042 0.000 0.764 241 P CB 0.551 32.278 31.700 0.046 0.000 0.825 242 N N 2.292 121.025 118.700 0.056 0.000 2.751 242 N HA 0.208 4.947 4.740 -0.001 0.000 0.234 242 N C -1.309 174.245 175.510 0.074 0.000 1.403 242 N CA -0.469 52.618 53.050 0.061 0.000 0.747 242 N CB 0.237 38.751 38.487 0.045 0.000 1.326 242 N HN 0.187 nan 8.380 nan 0.000 0.532 243 N N 0.498 119.263 118.700 0.108 0.000 2.354 243 N HA 0.354 5.093 4.740 -0.001 0.000 0.287 243 N C -0.615 175.004 175.510 0.182 0.000 1.016 243 N CA -0.358 52.766 53.050 0.123 0.000 0.871 243 N CB 1.692 40.241 38.487 0.103 0.000 1.299 243 N HN 0.409 nan 8.380 nan 0.000 0.482 244 S N 0.327 116.114 115.700 0.146 0.000 2.672 244 S HA 0.592 5.061 4.470 -0.001 0.000 0.276 244 S C -0.182 174.545 174.600 0.211 0.000 1.207 244 S CA -0.560 57.731 58.200 0.152 0.000 1.002 244 S CB 1.431 64.700 63.200 0.115 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.338 121.092 118.600 0.256 0.000 2.505 245 c HA 0.648 5.217 4.570 -0.001 0.000 0.342 245 c C -1.451 172.835 174.090 0.326 0.000 1.121 245 c CA -0.584 55.919 56.329 0.291 0.000 1.306 245 c CB -0.081 42.655 42.510 0.377 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.708 124.084 120.300 0.127 0.000 2.429 246 Y HA 0.774 5.323 4.550 -0.001 0.000 0.342 246 Y C -0.145 175.810 175.900 0.091 0.000 1.004 246 Y CA -0.051 58.119 58.100 0.116 0.000 1.075 246 Y CB 1.743 40.270 38.460 0.111 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.544 119.061 115.700 -0.306 0.000 2.535 247 S HA 0.901 5.370 4.470 -0.001 0.000 0.272 247 S C -1.844 172.451 174.600 -0.509 0.000 1.149 247 S CA 0.023 58.106 58.200 -0.195 0.000 0.888 247 S CB 0.793 63.943 63.200 -0.083 0.000 1.110 247 S HN 1.289 nan 8.310 nan 0.000 0.463 248 A N 2.179 124.734 122.820 -0.442 0.000 2.604 248 A HA 0.976 5.295 4.320 -0.001 0.000 0.295 248 A C -0.138 176.934 177.584 -0.853 0.000 1.067 248 A CA -0.122 51.494 52.037 -0.701 0.000 0.683 248 A CB 1.148 19.878 19.000 -0.449 0.000 1.281 248 A HN 1.599 nan 8.150 nan 0.000 0.407 249 G N -0.403 107.636 108.800 -1.269 0.000 2.606 249 G HA2 0.590 4.550 3.960 -0.001 0.000 0.300 249 G HA3 0.590 4.550 3.960 -0.001 0.000 0.300 249 G C -1.523 173.353 174.900 -0.039 0.000 1.360 249 G CA -0.593 44.108 45.100 -0.665 0.000 0.783 249 G HN 0.781 nan 8.290 nan 0.000 0.484 250 I N 0.665 121.456 120.570 0.368 0.000 2.460 250 I HA 0.669 4.838 4.170 -0.001 0.000 0.298 250 I C 0.360 176.758 176.117 0.468 0.000 0.989 250 I CA -0.678 60.880 61.300 0.430 0.000 1.173 250 I CB 1.857 40.065 38.000 0.346 0.000 1.338 250 I HN 0.727 nan 8.210 nan 0.000 0.456 251 A N 4.822 127.902 122.820 0.434 0.000 2.572 251 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 251 A C -1.153 176.648 177.584 0.361 0.000 1.072 251 A CA -0.764 51.472 52.037 0.332 0.000 0.691 251 A CB 1.836 20.962 19.000 0.210 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.443 121.993 120.400 0.251 0.000 2.227 252 K HA 0.680 4.999 4.320 -0.001 0.000 0.280 252 K C -1.397 175.234 176.600 0.051 0.000 1.041 252 K CA 0.071 56.398 56.287 0.067 0.000 0.905 252 K CB 0.217 32.676 32.500 -0.068 0.000 1.068 252 K HN 0.559 nan 8.250 nan 0.000 0.470 253 L N 2.867 124.146 121.223 0.094 0.000 2.346 253 L HA 0.507 4.847 4.340 -0.001 0.000 0.274 253 L C -0.312 176.558 176.870 0.000 0.000 1.007 253 L CA -1.190 53.650 54.840 0.001 0.000 0.818 253 L CB 2.007 43.957 42.059 -0.181 0.000 1.284 253 L HN 0.659 nan 8.230 nan 0.000 0.424 254 E N 1.239 121.400 120.200 -0.064 0.000 2.214 254 E HA 0.134 4.483 4.350 -0.001 0.000 0.274 254 E C -0.634 175.898 176.600 -0.113 0.000 0.977 254 E CA -0.563 55.789 56.400 -0.080 0.000 0.827 254 E CB 1.391 31.015 29.700 -0.127 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.248 122.397 120.200 -0.084 0.000 2.498 255 E HA 0.084 4.433 4.350 -0.001 0.000 0.252 255 E C 0.234 176.749 176.600 -0.140 0.000 1.025 255 E CA 1.129 57.481 56.400 -0.080 0.000 0.938 255 E CB -0.302 29.375 29.700 -0.039 0.000 0.947 255 E HN 0.784 nan 8.360 nan 0.000 0.478 256 G N 4.267 112.989 108.800 -0.130 0.000 2.284 256 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.201 256 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.201 256 G C -0.124 174.692 174.900 -0.140 0.000 0.998 256 G CA -0.084 44.935 45.100 -0.135 0.000 0.651 256 G HN 0.608 nan 8.290 nan 0.000 0.489 257 D N 1.335 121.642 120.400 -0.156 0.000 2.357 257 D HA 0.524 5.164 4.640 -0.001 0.000 0.242 257 D C 0.476 176.695 176.300 -0.135 0.000 1.153 257 D CA 0.444 54.360 54.000 -0.140 0.000 0.918 257 D CB 0.810 41.522 40.800 -0.146 0.000 1.181 257 D HN 0.536 nan 8.370 nan 0.000 0.435 258 E N 0.195 120.332 120.200 -0.105 0.000 2.266 258 E HA 0.464 4.813 4.350 -0.001 0.000 0.268 258 E C -0.665 175.899 176.600 -0.060 0.000 0.879 258 E CA -0.677 55.670 56.400 -0.088 0.000 0.762 258 E CB 2.092 31.759 29.700 -0.055 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.809 124.002 121.223 -0.050 0.000 2.317 259 L HA 0.434 4.773 4.340 -0.001 0.000 0.281 259 L C -0.302 176.688 176.870 0.199 0.000 1.024 259 L CA -0.623 54.245 54.840 0.047 0.000 0.810 259 L CB 1.353 43.403 42.059 -0.014 0.000 1.240 259 L HN 0.556 nan 8.230 nan 0.000 0.427 260 Q N 3.230 123.160 119.800 0.217 0.000 2.379 260 Q HA 0.622 4.962 4.340 -0.001 0.000 0.278 260 Q C -1.566 174.403 176.000 -0.052 0.000 1.068 260 Q CA -0.868 55.056 55.803 0.201 0.000 0.816 260 Q CB 2.987 31.847 28.738 0.205 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.972 123.037 121.223 -0.264 0.000 2.280 261 L HA 0.871 5.210 4.340 -0.001 0.000 0.287 261 L C -1.336 175.381 176.870 -0.255 0.000 1.023 261 L CA -0.516 54.060 54.840 -0.440 0.000 0.819 261 L CB 1.204 42.746 42.059 -0.861 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.382 129.013 122.820 -0.315 0.000 2.355 262 A HA 0.690 5.009 4.320 -0.001 0.000 0.317 262 A C -0.749 176.682 177.584 -0.255 0.000 1.094 262 A CA -0.577 51.099 52.037 -0.602 0.000 0.764 262 A CB 1.028 19.552 19.000 -0.793 0.000 1.230 262 A HN 0.718 nan 8.150 nan 0.000 0.448 263 I N 4.176 124.605 120.570 -0.235 0.000 2.306 263 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 263 I C -1.887 174.266 176.117 0.061 0.000 1.036 263 I CA -1.930 59.372 61.300 0.005 0.000 1.221 263 I CB 1.821 39.853 38.000 0.054 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.120 nan 4.420 nan 0.000 0.231 264 P C -0.601 176.615 177.300 -0.139 0.000 1.756 264 P CA 0.119 63.194 63.100 -0.041 0.000 0.990 264 P CB -0.095 31.606 31.700 0.002 0.000 1.973 265 R N 0.777 121.220 120.500 -0.095 0.000 2.561 265 R HA 0.285 4.625 4.340 -0.001 0.000 0.266 265 R C -0.410 175.865 176.300 -0.042 0.000 1.091 265 R CA -0.753 55.305 56.100 -0.071 0.000 0.927 265 R CB 1.797 32.076 30.300 -0.035 0.000 1.240 265 R HN 0.238 nan 8.270 nan 0.000 0.449 266 E N 2.147 122.323 120.200 -0.040 0.000 2.344 266 E HA 0.000 4.350 4.350 -0.001 0.000 0.270 266 E C -0.037 176.566 176.600 0.005 0.000 1.021 266 E CA -0.068 56.325 56.400 -0.013 0.000 0.887 266 E CB 0.434 30.124 29.700 -0.017 0.000 0.997 266 E HN 0.388 nan 8.360 nan 0.000 0.429 267 N N 1.550 120.261 118.700 0.018 0.000 2.688 267 N HA -0.218 4.521 4.740 -0.001 0.000 0.258 267 N C -1.144 174.376 175.510 0.017 0.000 1.016 267 N CA 0.548 53.608 53.050 0.017 0.000 0.747 267 N CB -0.575 37.919 38.487 0.012 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.363 124.197 122.820 0.023 0.000 2.498 268 A HA 0.127 4.447 4.320 -0.001 0.000 0.239 268 A C 0.675 178.278 177.584 0.032 0.000 1.068 268 A CA 0.246 52.309 52.037 0.043 0.000 0.766 268 A CB 0.387 19.430 19.000 0.071 0.000 1.003 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.632 121.464 119.800 0.054 0.000 2.456 269 Q HA 0.422 4.761 4.340 -0.001 0.000 0.234 269 Q C -0.183 175.833 176.000 0.026 0.000 1.061 269 Q CA 0.176 55.998 55.803 0.033 0.000 0.896 269 Q CB 0.408 29.169 28.738 0.038 0.000 1.233 269 Q HN 0.722 nan 8.270 nan 0.000 0.506 270 I N -2.376 118.168 120.570 -0.043 0.000 3.170 270 I HA 0.691 4.860 4.170 -0.001 0.000 0.312 270 I C -0.107 175.945 176.117 -0.107 0.000 1.085 270 I CA -1.150 60.073 61.300 -0.129 0.000 0.999 270 I CB 2.130 39.976 38.000 -0.258 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.341 116.965 115.700 -0.127 0.000 2.525 271 S HA 0.576 5.045 4.470 -0.001 0.000 0.290 271 S C 0.006 174.554 174.600 -0.086 0.000 1.152 271 S CA -0.785 57.370 58.200 -0.076 0.000 1.072 271 S CB 0.897 64.069 63.200 -0.046 0.000 1.027 271 S HN 0.621 nan 8.310 nan 0.000 0.500 272 L N 3.234 124.423 121.223 -0.056 0.000 2.928 272 L HA 0.360 4.700 4.340 -0.001 0.000 0.246 272 L C -0.375 176.498 176.870 0.005 0.000 1.239 272 L CA -0.265 54.543 54.840 -0.053 0.000 1.035 272 L CB 0.029 42.046 42.059 -0.069 0.000 1.360 272 L HN 0.521 nan 8.230 nan 0.000 0.529 273 D N 0.731 121.148 120.400 0.029 0.000 2.308 273 D HA 0.111 4.751 4.640 -0.001 0.000 0.251 273 D C 1.254 177.629 176.300 0.124 0.000 1.127 273 D CA 0.100 54.139 54.000 0.066 0.000 0.876 273 D CB 2.271 43.108 40.800 0.061 0.000 1.176 273 D HN 0.172 nan 8.370 nan 0.000 0.446 274 G N 1.810 110.695 108.800 0.141 0.000 2.586 274 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.215 274 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.215 274 G C 0.822 175.871 174.900 0.248 0.000 1.128 274 G CA 0.322 45.547 45.100 0.208 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.813 119.710 120.400 0.205 0.000 2.369 275 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 275 D C 1.415 177.914 176.300 0.331 0.000 1.077 275 D CA -0.100 54.021 54.000 0.202 0.000 0.842 275 D CB 0.407 41.276 40.800 0.115 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.637 119.481 119.914 0.340 0.000 3.408 276 V HA 0.189 4.309 4.120 -0.001 0.000 0.263 276 V C -0.261 175.919 176.094 0.143 0.000 1.503 276 V CA 0.745 63.204 62.300 0.265 0.000 1.046 276 V CB 0.989 32.890 31.823 0.129 0.000 0.851 276 V HN 0.129 nan 8.190 nan 0.000 0.435 277 T N 2.973 117.644 114.554 0.194 0.000 2.963 277 T HA 0.606 4.956 4.350 -0.001 0.000 0.328 277 T C -0.981 173.921 174.700 0.337 0.000 1.048 277 T CA -0.183 61.945 62.100 0.047 0.000 1.033 277 T CB 0.477 69.332 68.868 -0.022 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.137 121.252 119.950 0.275 0.000 2.664 278 F HA 0.933 5.459 4.527 -0.001 0.000 0.317 278 F C -1.754 174.042 175.800 -0.006 0.000 1.108 278 F CA -2.005 56.122 58.000 0.212 0.000 0.957 278 F CB 1.404 40.519 39.000 0.193 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.672 120.396 119.950 -0.377 0.000 2.605 279 F HA 0.824 5.350 4.527 -0.001 0.000 0.320 279 F C -0.767 174.602 175.800 -0.718 0.000 1.159 279 F CA -1.081 56.495 58.000 -0.707 0.000 0.999 279 F CB 1.806 40.058 39.000 -1.246 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.401 110.457 108.800 -1.240 0.000 2.660 280 G HA2 0.841 4.801 3.960 -0.001 0.000 0.290 280 G HA3 0.841 4.801 3.960 -0.001 0.000 0.290 280 G C -2.391 171.806 174.900 -1.170 0.000 1.432 280 G CA -0.373 43.976 45.100 -1.252 0.000 0.807 280 G HN 1.175 nan 8.290 nan 0.000 0.485 281 A N -0.560 121.941 122.820 -0.531 0.000 2.475 281 A HA 0.835 5.154 4.320 -0.001 0.000 0.301 281 A C -1.719 175.972 177.584 0.178 0.000 1.059 281 A CA -0.614 51.335 52.037 -0.147 0.000 0.710 281 A CB 2.090 20.945 19.000 -0.241 0.000 1.288 281 A HN 1.771 nan 8.150 nan 0.000 0.408 282 L N 0.940 122.396 121.223 0.389 0.000 2.385 282 L HA 0.643 4.982 4.340 -0.001 0.000 0.273 282 L C -0.322 176.745 176.870 0.328 0.000 0.990 282 L CA -0.361 54.701 54.840 0.370 0.000 0.821 282 L CB 1.782 44.091 42.059 0.417 0.000 1.279 282 L HN 0.702 nan 8.230 nan 0.000 0.412 283 K N 5.223 125.702 120.400 0.131 0.000 2.276 283 K HA 0.505 4.825 4.320 -0.001 0.000 0.285 283 K C -1.006 175.494 176.600 -0.167 0.000 1.062 283 K CA -0.485 55.615 56.287 -0.312 0.000 0.918 283 K CB 0.571 32.797 32.500 -0.457 0.000 1.055 283 K HN 0.749 nan 8.250 nan 0.000 0.477 284 L N 5.132 126.255 121.223 -0.166 0.000 2.436 284 L HA 0.228 4.567 4.340 -0.001 0.000 0.265 284 L C 0.623 177.450 176.870 -0.072 0.000 1.168 284 L CA -0.675 54.132 54.840 -0.056 0.000 0.815 284 L CB 0.459 42.525 42.059 0.010 0.000 1.109 284 L HN 0.591 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.199 121.223 -0.040 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.029 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