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 2h4y_1_A DATA FIRST_RESID 132 DATA SEQUENCE NVKLCSLEEA QRIWXXXSAE IYPIMDKSSR TRLALIICNE EFDSIPRRTG DATA SEQUENCE AEVDITGMTM LLQNLGYSVD VKKNLTASDM TTELEAFAHR PEHKTSDSTF DATA SEQUENCE LVFMSHGIRE GICGKKHSEQ VPDILQLNAI FNMLNTKNCP SLKDKPKVII DATA SEQUENCE IQACKGDSPG VVWFKD 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 132 N HA 0.000 nan 4.740 nan 0.000 0.220 132 N C 0.000 175.507 175.510 -0.006 0.000 1.280 132 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 132 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 133 V N 2.349 122.260 119.914 -0.004 0.000 2.407 133 V HA 0.346 4.466 4.120 -0.000 0.000 0.278 133 V C 0.503 176.600 176.094 0.006 0.000 1.037 133 V CA -0.748 61.552 62.300 0.000 0.000 0.900 133 V CB 1.437 33.261 31.823 0.001 0.000 0.983 133 V HN 0.067 nan 8.190 nan 0.000 0.459 134 K N 3.703 124.107 120.400 0.007 0.000 2.472 134 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 134 K C -0.523 176.086 176.600 0.015 0.000 1.028 134 K CA -0.270 56.023 56.287 0.010 0.000 1.045 134 K CB 0.293 32.799 32.500 0.010 0.000 0.902 134 K HN 0.316 nan 8.250 nan 0.000 0.478 135 L N 2.918 124.151 121.223 0.015 0.000 2.395 135 L HA 0.089 4.429 4.340 -0.000 0.000 0.269 135 L C -0.079 176.806 176.870 0.025 0.000 1.133 135 L CA -0.028 54.824 54.840 0.020 0.000 0.812 135 L CB 1.059 43.128 42.059 0.018 0.000 1.125 135 L HN 0.716 nan 8.230 nan 0.000 0.452 136 C N 3.651 122.970 119.300 0.032 0.000 2.349 136 C HA 0.528 4.988 4.460 -0.000 0.000 0.348 136 C C 0.967 175.982 174.990 0.041 0.000 1.223 136 C CA -0.794 58.246 59.018 0.037 0.000 1.746 136 C CB -1.130 26.638 27.740 0.047 0.000 2.360 136 C HN 0.910 nan 8.230 nan 0.000 0.533 137 S N 5.024 120.745 115.700 0.036 0.000 2.589 137 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 137 S C 0.969 175.597 174.600 0.047 0.000 1.342 137 S CA -0.415 57.806 58.200 0.035 0.000 1.005 137 S CB 0.567 63.784 63.200 0.028 0.000 0.909 137 S HN 0.859 nan 8.310 nan 0.000 0.555 138 L N 0.889 122.137 121.223 0.042 0.000 2.083 138 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 138 L C 2.690 179.594 176.870 0.056 0.000 1.083 138 L CA 1.800 56.670 54.840 0.049 0.000 0.752 138 L CB -0.480 41.599 42.059 0.034 0.000 0.899 138 L HN 0.887 nan 8.230 nan 0.000 0.433 139 E N -0.956 119.271 120.200 0.045 0.000 2.152 139 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 139 E C 2.012 178.644 176.600 0.052 0.000 0.983 139 E CA 0.891 57.318 56.400 0.045 0.000 0.818 139 E CB 0.105 29.824 29.700 0.032 0.000 0.758 139 E HN 0.513 nan 8.360 nan 0.000 0.467 140 E N 0.337 120.567 120.200 0.050 0.000 2.072 140 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 140 E C 1.933 178.572 176.600 0.065 0.000 0.985 140 E CA 0.994 57.422 56.400 0.047 0.000 0.801 140 E CB -0.011 29.711 29.700 0.037 0.000 0.750 140 E HN 0.221 nan 8.360 nan 0.000 0.452 141 A N 0.468 123.346 122.820 0.097 0.000 1.969 141 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 141 A C 2.043 179.776 177.584 0.248 0.000 1.169 141 A CA 1.309 53.446 52.037 0.167 0.000 0.635 141 A CB -0.300 18.822 19.000 0.202 0.000 0.810 141 A HN 0.142 nan 8.150 nan 0.000 0.445 142 Q N -0.735 119.170 119.800 0.174 0.000 2.172 142 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 142 Q C 2.214 178.299 176.000 0.142 0.000 0.964 142 Q CA 1.343 57.247 55.803 0.168 0.000 0.855 142 Q CB -0.095 28.701 28.738 0.097 0.000 0.918 142 Q HN 0.645 nan 8.270 nan 0.000 0.444 143 R N -0.457 120.099 120.500 0.094 0.000 2.092 143 R HA -0.051 4.288 4.340 -0.000 0.000 0.231 143 R C 1.812 178.138 176.300 0.044 0.000 1.119 143 R CA 1.154 57.290 56.100 0.060 0.000 0.970 143 R CB -0.038 30.284 30.300 0.038 0.000 0.864 143 R HN 0.294 nan 8.270 nan 0.000 0.440 144 I N -0.962 119.624 120.570 0.028 0.000 2.233 144 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 144 I C 0.919 176.984 176.117 -0.087 0.000 1.093 144 I CA 0.701 61.960 61.300 -0.069 0.000 1.380 144 I CB -0.108 37.804 38.000 -0.148 0.000 1.067 144 I HN 0.134 nan 8.210 nan 0.000 0.413 150 A N 1.052 123.923 122.820 0.085 0.000 2.430 150 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 150 A C 0.755 178.334 177.584 -0.007 0.000 1.254 150 A CA -0.005 52.074 52.037 0.070 0.000 0.914 150 A CB -0.059 18.968 19.000 0.046 0.000 0.998 150 A HN 0.529 nan 8.150 nan 0.000 0.515 151 E N -0.086 120.077 120.200 -0.062 0.000 2.736 151 E HA 0.332 4.682 4.350 -0.000 0.000 0.208 151 E C -1.130 175.339 176.600 -0.218 0.000 0.996 151 E CA 0.026 56.346 56.400 -0.133 0.000 1.104 151 E CB 0.434 30.071 29.700 -0.104 0.000 1.111 151 E HN 0.528 nan 8.360 nan 0.000 0.455 152 I N 0.585 121.011 120.570 -0.241 0.000 2.569 152 I HA 0.229 4.399 4.170 -0.000 0.000 0.296 152 I C -0.538 175.465 176.117 -0.190 0.000 1.028 152 I CA -1.086 60.020 61.300 -0.323 0.000 1.082 152 I CB 1.368 38.968 38.000 -0.666 0.000 1.264 152 I HN -0.037 nan 8.210 nan 0.000 0.429 153 Y N 6.294 126.567 120.300 -0.045 0.000 2.544 153 Y HA 0.137 4.687 4.550 -0.000 0.000 0.330 153 Y C -1.733 174.248 175.900 0.134 0.000 1.136 153 Y CA -1.528 56.599 58.100 0.043 0.000 1.417 153 Y CB -0.167 38.312 38.460 0.032 0.000 1.229 153 Y HN 0.280 nan 8.280 nan 0.000 0.532 154 P HA 0.098 nan 4.420 nan 0.000 0.271 154 P C -0.645 176.821 177.300 0.276 0.000 1.216 154 P CA 0.036 63.355 63.100 0.365 0.000 0.771 154 P CB 0.992 32.840 31.700 0.248 0.000 0.864 155 I N 3.720 124.457 120.570 0.279 0.000 2.359 155 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 155 I C 1.060 177.242 176.117 0.108 0.000 0.987 155 I CA -1.080 60.329 61.300 0.181 0.000 1.225 155 I CB 0.940 39.059 38.000 0.198 0.000 1.366 155 I HN 0.363 nan 8.210 nan 0.000 0.466 156 M N 3.246 122.887 119.600 0.067 0.000 2.228 156 M HA 0.062 4.541 4.480 -0.000 0.000 0.326 156 M C 0.172 176.481 176.300 0.016 0.000 1.122 156 M CA -0.170 55.150 55.300 0.033 0.000 1.161 156 M CB 0.323 32.934 32.600 0.019 0.000 1.437 156 M HN 0.460 nan 8.290 nan 0.000 0.465 157 D N 1.274 121.676 120.400 0.003 0.000 2.493 157 D HA -0.052 4.588 4.640 -0.000 0.000 0.240 157 D C 0.941 177.234 176.300 -0.011 0.000 1.142 157 D CA 0.599 54.595 54.000 -0.006 0.000 0.872 157 D CB 0.769 41.561 40.800 -0.012 0.000 1.173 157 D HN 0.454 nan 8.370 nan 0.000 0.467 158 K N 1.755 122.149 120.400 -0.011 0.000 2.074 158 K HA -0.206 4.113 4.320 -0.000 0.000 0.209 158 K C 1.745 178.331 176.600 -0.023 0.000 1.048 158 K CA 1.633 57.908 56.287 -0.019 0.000 0.926 158 K CB -0.083 32.409 32.500 -0.013 0.000 0.713 158 K HN 0.594 nan 8.250 nan 0.000 0.444 159 S N -0.629 115.060 115.700 -0.019 0.000 2.489 159 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 159 S C 1.749 176.337 174.600 -0.020 0.000 0.995 159 S CA 1.087 59.276 58.200 -0.019 0.000 0.934 159 S CB 0.159 63.349 63.200 -0.015 0.000 0.771 159 S HN 0.358 nan 8.310 nan 0.000 0.522 160 S N 1.240 116.928 115.700 -0.020 0.000 2.505 160 S HA 0.223 4.693 4.470 -0.000 0.000 0.216 160 S C 0.746 175.332 174.600 -0.023 0.000 1.018 160 S CA -0.821 57.367 58.200 -0.019 0.000 0.911 160 S CB -0.409 62.781 63.200 -0.016 0.000 0.818 160 S HN 0.731 nan 8.310 nan 0.000 0.497 161 R N 1.892 122.376 120.500 -0.027 0.000 2.539 161 R HA 0.441 4.781 4.340 -0.000 0.000 0.275 161 R C -0.729 175.544 176.300 -0.045 0.000 1.077 161 R CA 0.249 56.330 56.100 -0.033 0.000 1.097 161 R CB -0.030 30.248 30.300 -0.037 0.000 1.018 161 R HN 0.153 nan 8.270 nan 0.000 0.483 162 T N 0.385 114.912 114.554 -0.045 0.000 3.327 162 T HA 0.308 4.657 4.350 -0.000 0.000 0.373 162 T C -0.089 174.581 174.700 -0.049 0.000 1.589 162 T CA -0.934 61.135 62.100 -0.052 0.000 1.497 162 T CB 0.208 69.043 68.868 -0.056 0.000 1.032 162 T HN 0.548 nan 8.240 nan 0.000 0.640 163 R N 1.346 121.804 120.500 -0.070 0.000 2.491 163 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 163 R C -0.766 175.602 176.300 0.114 0.000 1.072 163 R CA -0.545 55.529 56.100 -0.044 0.000 1.048 163 R CB 0.464 30.515 30.300 -0.415 0.000 0.983 163 R HN 0.337 nan 8.270 nan 0.000 0.450 164 L N 1.827 123.222 121.223 0.286 0.000 2.362 164 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 164 L C -0.627 176.604 176.870 0.603 0.000 1.002 164 L CA -0.268 54.774 54.840 0.337 0.000 0.818 164 L CB 2.015 44.096 42.059 0.037 0.000 1.298 164 L HN 0.797 nan 8.230 nan 0.000 0.420 165 A N 2.930 126.030 122.820 0.466 0.000 2.498 165 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 165 A C -1.978 175.621 177.584 0.025 0.000 1.075 165 A CA -0.477 51.713 52.037 0.254 0.000 0.714 165 A CB 1.747 20.761 19.000 0.022 0.000 1.299 165 A HN 0.568 nan 8.150 nan 0.000 0.407 166 L N 1.743 122.763 121.223 -0.339 0.000 2.385 166 L HA 0.759 5.099 4.340 -0.000 0.000 0.273 166 L C -1.410 175.195 176.870 -0.443 0.000 0.990 166 L CA -0.257 54.269 54.840 -0.524 0.000 0.821 166 L CB 1.406 42.783 42.059 -1.136 0.000 1.279 166 L HN 0.594 nan 8.230 nan 0.000 0.412 167 I N 6.275 126.654 120.570 -0.319 0.000 2.355 167 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 167 I C -0.693 175.262 176.117 -0.271 0.000 0.999 167 I CA -0.353 60.772 61.300 -0.291 0.000 1.163 167 I CB 1.567 39.460 38.000 -0.179 0.000 1.316 167 I HN 0.492 nan 8.210 nan 0.000 0.454 168 I N 6.300 126.671 120.570 -0.331 0.000 2.355 168 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 168 I C -0.600 175.468 176.117 -0.082 0.000 0.999 168 I CA -0.368 60.820 61.300 -0.186 0.000 1.163 168 I CB 1.596 39.502 38.000 -0.158 0.000 1.316 168 I HN 0.556 nan 8.210 nan 0.000 0.454 169 C N 6.577 125.845 119.300 -0.053 0.000 2.381 169 C HA 0.451 4.911 4.460 -0.000 0.000 0.328 169 C C -0.421 174.550 174.990 -0.033 0.000 1.190 169 C CA -0.652 58.353 59.018 -0.020 0.000 1.369 169 C CB 0.085 27.805 27.740 -0.033 0.000 2.029 169 C HN 0.801 nan 8.230 nan 0.000 0.448 170 N N 3.784 122.480 118.700 -0.007 0.000 2.422 170 N HA 0.242 4.982 4.740 -0.000 0.000 0.266 170 N C 0.489 175.934 175.510 -0.108 0.000 1.007 170 N CA -0.157 52.798 53.050 -0.159 0.000 0.941 170 N CB 1.492 39.854 38.487 -0.208 0.000 1.115 170 N HN 0.856 nan 8.380 nan 0.000 0.492 171 E N 1.846 121.926 120.200 -0.201 0.000 2.367 171 E HA 0.055 4.405 4.350 -0.000 0.000 0.204 171 E C -0.437 176.157 176.600 -0.010 0.000 0.840 171 E CA 0.310 56.707 56.400 -0.005 0.000 1.051 171 E CB 0.587 30.285 29.700 -0.003 0.000 1.051 171 E HN 0.475 nan 8.360 nan 0.000 0.509 172 E N -0.048 120.008 120.200 -0.239 0.000 2.151 172 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 172 E C -1.481 174.908 176.600 -0.352 0.000 0.936 172 E CA -0.378 55.945 56.400 -0.129 0.000 0.777 172 E CB 1.035 30.691 29.700 -0.073 0.000 1.108 172 E HN -0.033 nan 8.360 nan 0.000 0.401 173 F N 1.294 121.279 119.950 0.058 0.000 2.593 173 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 173 F C 1.003 176.819 175.800 0.027 0.000 1.060 173 F CA -0.800 57.230 58.000 0.051 0.000 0.940 173 F CB 1.559 40.594 39.000 0.059 0.000 1.268 173 F HN 0.398 nan 8.300 nan 0.000 0.475 174 D N -0.137 120.390 120.400 0.211 0.000 2.149 174 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 174 D C 1.205 177.559 176.300 0.090 0.000 0.972 174 D CA 1.412 55.480 54.000 0.112 0.000 0.835 174 D CB 0.074 40.922 40.800 0.079 0.000 0.966 174 D HN 0.331 nan 8.370 nan 0.000 0.476 175 S N -0.829 114.928 115.700 0.094 0.000 2.780 175 S HA 0.299 4.769 4.470 -0.000 0.000 0.248 175 S C 0.481 175.059 174.600 -0.036 0.000 1.036 175 S CA -0.362 57.848 58.200 0.017 0.000 1.061 175 S CB 1.306 64.493 63.200 -0.022 0.000 1.037 175 S HN 0.071 nan 8.310 nan 0.000 0.584 176 I N 1.998 122.546 120.570 -0.037 0.000 2.509 176 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 176 I C -2.822 173.237 176.117 -0.095 0.000 1.020 176 I CA -2.772 58.376 61.300 -0.253 0.000 1.088 176 I CB 1.496 39.036 38.000 -0.765 0.000 1.267 176 I HN -0.202 nan 8.210 nan 0.000 0.430 177 P HA -0.008 nan 4.420 nan 0.000 0.266 177 P C -0.332 177.091 177.300 0.204 0.000 1.193 177 P CA -0.233 62.902 63.100 0.059 0.000 0.770 177 P CB 0.454 32.179 31.700 0.042 0.000 0.836 178 R N 2.995 123.618 120.500 0.205 0.000 2.585 178 R HA -0.010 4.329 4.340 -0.000 0.000 0.275 178 R C 0.190 176.628 176.300 0.231 0.000 1.018 178 R CA 0.348 56.594 56.100 0.243 0.000 1.072 178 R CB 0.188 30.573 30.300 0.142 0.000 0.953 178 R HN 0.426 nan 8.270 nan 0.000 0.419 179 R N 2.791 123.449 120.500 0.263 0.000 3.701 179 R HA 0.085 4.425 4.340 -0.000 0.000 0.210 179 R C -0.293 176.059 176.300 0.086 0.000 1.598 179 R CA -0.062 56.129 56.100 0.152 0.000 1.427 179 R CB 0.320 30.711 30.300 0.151 0.000 1.339 179 R HN 0.524 nan 8.270 nan 0.000 0.720 180 T N 0.322 114.918 114.554 0.071 0.000 2.902 180 T HA 0.155 4.505 4.350 -0.000 0.000 0.301 180 T C 1.438 176.155 174.700 0.027 0.000 1.012 180 T CA 1.067 63.194 62.100 0.045 0.000 1.151 180 T CB 1.150 70.043 68.868 0.041 0.000 0.946 180 T HN 0.821 nan 8.240 nan 0.000 0.542 181 G N 1.758 110.570 108.800 0.019 0.000 2.213 181 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 181 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 181 G C 1.178 176.081 174.900 0.005 0.000 0.992 181 G CA 0.198 45.304 45.100 0.009 0.000 0.632 181 G HN 1.019 nan 8.290 nan 0.000 0.511 182 A N 0.351 123.177 122.820 0.010 0.000 1.978 182 A HA 0.142 4.462 4.320 -0.000 0.000 0.220 182 A C 1.896 179.477 177.584 -0.004 0.000 1.170 182 A CA 2.432 54.472 52.037 0.005 0.000 0.636 182 A CB -0.345 18.666 19.000 0.018 0.000 0.810 182 A HN 0.665 nan 8.150 nan 0.000 0.448 183 E N -0.239 119.959 120.200 -0.003 0.000 2.153 183 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 183 E C 1.814 178.407 176.600 -0.012 0.000 0.988 183 E CA 1.325 57.719 56.400 -0.009 0.000 0.811 183 E CB -0.272 29.424 29.700 -0.006 0.000 0.746 183 E HN 0.326 nan 8.360 nan 0.000 0.466 184 V N 1.254 121.163 119.914 -0.009 0.000 2.343 184 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 184 V C 1.643 177.728 176.094 -0.016 0.000 1.051 184 V CA 2.046 64.340 62.300 -0.011 0.000 1.036 184 V CB -0.534 31.285 31.823 -0.007 0.000 0.654 184 V HN 0.282 nan 8.190 nan 0.000 0.451 185 D N 0.205 120.595 120.400 -0.016 0.000 2.097 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 185 D C 2.101 178.383 176.300 -0.031 0.000 0.989 185 D CA 1.405 55.392 54.000 -0.021 0.000 0.827 185 D CB -0.206 40.583 40.800 -0.018 0.000 0.966 185 D HN 0.401 nan 8.370 nan 0.000 0.456 186 I N 0.994 121.546 120.570 -0.031 0.000 2.179 186 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 186 I C 2.408 178.501 176.117 -0.040 0.000 1.088 186 I CA 1.113 62.389 61.300 -0.040 0.000 1.357 186 I CB -0.439 37.539 38.000 -0.037 0.000 1.051 186 I HN -0.028 nan 8.210 nan 0.000 0.409 187 T N 0.484 115.020 114.554 -0.031 0.000 2.622 187 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 187 T C 1.924 176.605 174.700 -0.032 0.000 1.047 187 T CA 1.754 63.837 62.100 -0.028 0.000 1.159 187 T CB -0.888 67.968 68.868 -0.020 0.000 0.863 187 T HN 0.595 nan 8.240 nan 0.000 0.422 188 G N 1.477 110.258 108.800 -0.032 0.000 2.446 188 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 188 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 188 G C 1.547 176.417 174.900 -0.051 0.000 1.168 188 G CA 0.807 45.886 45.100 -0.036 0.000 0.771 188 G HN 0.282 nan 8.290 nan 0.000 0.551 189 M N 0.800 120.364 119.600 -0.059 0.000 2.175 189 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 189 M C 2.690 178.933 176.300 -0.096 0.000 1.063 189 M CA 1.264 56.514 55.300 -0.085 0.000 1.119 189 M CB -1.565 30.984 32.600 -0.085 0.000 1.377 189 M HN 0.159 nan 8.290 nan 0.000 0.415 190 T N 0.941 115.451 114.554 -0.073 0.000 2.674 190 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 190 T C 1.964 176.634 174.700 -0.051 0.000 1.039 190 T CA 1.227 63.290 62.100 -0.061 0.000 1.150 190 T CB -0.059 68.782 68.868 -0.046 0.000 0.864 190 T HN 0.206 nan 8.240 nan 0.000 0.427 191 M N 0.618 120.192 119.600 -0.044 0.000 2.080 191 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 191 M C 2.404 178.679 176.300 -0.041 0.000 1.068 191 M CA 1.225 56.505 55.300 -0.034 0.000 1.109 191 M CB -1.469 31.114 32.600 -0.028 0.000 1.342 191 M HN 0.221 nan 8.290 nan 0.000 0.405 192 L N 0.691 121.878 121.223 -0.061 0.000 1.989 192 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 192 L C 2.251 179.061 176.870 -0.100 0.000 1.071 192 L CA 1.756 56.549 54.840 -0.079 0.000 0.749 192 L CB -0.763 41.235 42.059 -0.101 0.000 0.890 192 L HN 0.215 nan 8.230 nan 0.000 0.431 193 L N -1.019 120.118 121.223 -0.143 0.000 2.083 193 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 193 L C 2.678 179.569 176.870 0.035 0.000 1.083 193 L CA 1.233 55.974 54.840 -0.164 0.000 0.752 193 L CB -0.571 41.327 42.059 -0.268 0.000 0.899 193 L HN 0.434 nan 8.230 nan 0.000 0.433 194 Q N -0.216 119.592 119.800 0.013 0.000 2.084 194 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 194 Q C 1.891 177.905 176.000 0.025 0.000 0.978 194 Q CA 1.327 57.150 55.803 0.033 0.000 0.844 194 Q CB -0.115 28.627 28.738 0.008 0.000 0.898 194 Q HN 0.500 nan 8.270 nan 0.000 0.426 195 N N 0.512 119.216 118.700 0.006 0.000 2.381 195 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 195 N C 1.361 176.879 175.510 0.014 0.000 1.025 195 N CA 0.794 53.845 53.050 0.003 0.000 0.888 195 N CB 0.049 38.532 38.487 -0.008 0.000 0.965 195 N HN 0.236 nan 8.380 nan 0.000 0.438 196 L N -0.770 120.477 121.223 0.040 0.000 2.591 196 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 196 L C 1.097 177.987 176.870 0.035 0.000 1.133 196 L CA 0.200 55.089 54.840 0.081 0.000 0.880 196 L CB -0.081 42.053 42.059 0.125 0.000 1.033 196 L HN 0.193 nan 8.230 nan 0.000 0.450 197 G N -1.414 107.382 108.800 -0.008 0.000 2.148 197 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.203 197 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.203 197 G C -0.194 174.565 174.900 -0.234 0.000 0.993 197 G CA -0.631 44.386 45.100 -0.138 0.000 0.661 197 G HN 0.207 nan 8.290 nan 0.000 0.518 198 Y N 1.452 121.745 120.300 -0.011 0.000 2.323 198 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 198 Y C 0.969 176.873 175.900 0.007 0.000 1.092 198 Y CA -0.446 57.662 58.100 0.014 0.000 1.150 198 Y CB 1.760 40.229 38.460 0.014 0.000 1.200 198 Y HN 0.083 nan 8.280 nan 0.000 0.472 199 S N 2.751 118.542 115.700 0.152 0.000 2.448 199 S HA 0.326 4.796 4.470 -0.000 0.000 0.279 199 S C -0.380 174.298 174.600 0.129 0.000 1.195 199 S CA -0.670 57.590 58.200 0.100 0.000 1.051 199 S CB 0.066 63.300 63.200 0.058 0.000 0.948 199 S HN 0.364 nan 8.310 nan 0.000 0.493 200 V N 3.946 123.908 119.914 0.080 0.000 2.394 200 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 200 V C -0.009 176.101 176.094 0.026 0.000 1.031 200 V CA -0.765 61.564 62.300 0.049 0.000 0.881 200 V CB 1.635 33.461 31.823 0.004 0.000 0.982 200 V HN 0.687 nan 8.190 nan 0.000 0.451 201 D N 3.431 123.843 120.400 0.020 0.000 2.217 201 D HA 0.548 5.188 4.640 -0.000 0.000 0.243 201 D C -0.856 175.409 176.300 -0.058 0.000 1.054 201 D CA -0.112 53.888 54.000 -0.000 0.000 0.838 201 D CB 2.089 42.914 40.800 0.043 0.000 1.162 201 D HN 0.272 nan 8.370 nan 0.000 0.472 202 V N 4.732 124.615 119.914 -0.050 0.000 2.448 202 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 202 V C -0.016 176.041 176.094 -0.061 0.000 1.025 202 V CA -0.795 61.463 62.300 -0.070 0.000 0.859 202 V CB 1.627 33.416 31.823 -0.056 0.000 0.988 202 V HN 0.366 nan 8.190 nan 0.000 0.431 203 K N 4.124 124.477 120.400 -0.078 0.000 2.324 203 K HA 0.653 4.973 4.320 -0.000 0.000 0.253 203 K C -0.986 175.577 176.600 -0.062 0.000 0.932 203 K CA -0.730 55.521 56.287 -0.061 0.000 0.799 203 K CB 3.018 35.483 32.500 -0.059 0.000 1.154 203 K HN 0.554 nan 8.250 nan 0.000 0.425 204 K N 1.725 122.093 120.400 -0.054 0.000 2.371 204 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 204 K C -0.672 175.881 176.600 -0.078 0.000 0.934 204 K CA -0.875 55.373 56.287 -0.065 0.000 0.798 204 K CB 1.350 33.815 32.500 -0.059 0.000 1.204 204 K HN 0.545 nan 8.250 nan 0.000 0.427 205 N N 1.778 120.407 118.700 -0.119 0.000 2.641 205 N HA -0.202 4.538 4.740 -0.000 0.000 0.267 205 N C -1.222 174.222 175.510 -0.110 0.000 1.087 205 N CA 0.875 53.823 53.050 -0.170 0.000 0.731 205 N CB -1.166 37.221 38.487 -0.166 0.000 0.886 205 N HN 0.469 nan 8.380 nan 0.000 0.547 206 L N -0.166 121.010 121.223 -0.080 0.000 2.342 206 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 206 L C 1.352 178.222 176.870 -0.000 0.000 1.008 206 L CA -0.965 53.858 54.840 -0.027 0.000 0.818 206 L CB 1.834 43.892 42.059 -0.001 0.000 1.296 206 L HN 0.275 nan 8.230 nan 0.000 0.427 207 T N -1.534 113.031 114.554 0.019 0.000 2.788 207 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 207 T C 1.217 175.950 174.700 0.054 0.000 1.007 207 T CA 0.001 62.129 62.100 0.046 0.000 1.005 207 T CB 1.362 70.255 68.868 0.042 0.000 1.012 207 T HN 0.664 nan 8.240 nan 0.000 0.530 208 A N 0.690 123.548 122.820 0.063 0.000 1.940 208 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 208 A C 2.694 180.304 177.584 0.044 0.000 1.176 208 A CA 2.135 54.204 52.037 0.053 0.000 0.631 208 A CB -1.450 17.579 19.000 0.048 0.000 0.814 208 A HN 0.883 nan 8.150 nan 0.000 0.446 209 S N -0.437 115.287 115.700 0.040 0.000 2.368 209 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 209 S C 1.676 176.295 174.600 0.032 0.000 1.030 209 S CA 1.553 59.772 58.200 0.032 0.000 0.999 209 S CB -0.489 62.727 63.200 0.027 0.000 0.844 209 S HN 0.598 nan 8.310 nan 0.000 0.459 210 D N 1.009 121.428 120.400 0.032 0.000 2.117 210 D HA -0.073 4.566 4.640 -0.000 0.000 0.197 210 D C 1.998 178.322 176.300 0.040 0.000 0.987 210 D CA 1.098 55.115 54.000 0.028 0.000 0.829 210 D CB -0.314 40.498 40.800 0.019 0.000 0.961 210 D HN 0.467 nan 8.370 nan 0.000 0.460 211 M N 0.491 120.124 119.600 0.055 0.000 2.117 211 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 211 M C 2.279 178.633 176.300 0.090 0.000 1.065 211 M CA 1.261 56.613 55.300 0.087 0.000 1.114 211 M CB -0.475 32.197 32.600 0.119 0.000 1.361 211 M HN -0.041 nan 8.290 nan 0.000 0.408 212 T N 0.108 114.701 114.554 0.066 0.000 2.708 212 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 212 T C 1.772 176.502 174.700 0.049 0.000 1.037 212 T CA 2.009 64.143 62.100 0.056 0.000 1.146 212 T CB -0.497 68.393 68.868 0.038 0.000 0.865 212 T HN 0.419 nan 8.240 nan 0.000 0.435 213 T N 1.498 116.074 114.554 0.037 0.000 2.746 213 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 213 T C 2.000 176.724 174.700 0.040 0.000 1.039 213 T CA 1.312 63.427 62.100 0.025 0.000 1.142 213 T CB -0.268 68.611 68.868 0.018 0.000 0.866 213 T HN 0.281 nan 8.240 nan 0.000 0.444 214 E N 0.563 120.795 120.200 0.053 0.000 2.072 214 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 214 E C 1.926 178.594 176.600 0.115 0.000 0.985 214 E CA 0.509 56.949 56.400 0.067 0.000 0.801 214 E CB -0.446 29.278 29.700 0.039 0.000 0.750 214 E HN 0.171 nan 8.360 nan 0.000 0.452 215 L N 0.980 122.273 121.223 0.117 0.000 2.093 215 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 215 L C 1.938 178.921 176.870 0.187 0.000 1.085 215 L CA 1.721 56.662 54.840 0.170 0.000 0.755 215 L CB -0.602 41.555 42.059 0.163 0.000 0.904 215 L HN 0.189 nan 8.230 nan 0.000 0.435 216 E N -1.102 119.159 120.200 0.101 0.000 2.077 216 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 216 E C 2.204 178.809 176.600 0.008 0.000 0.989 216 E CA 1.124 57.542 56.400 0.029 0.000 0.800 216 E CB -0.152 29.521 29.700 -0.045 0.000 0.746 216 E HN 0.526 nan 8.360 nan 0.000 0.452 217 A N 0.775 123.626 122.820 0.050 0.000 1.902 217 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 217 A C 1.961 179.654 177.584 0.182 0.000 1.181 217 A CA 1.021 53.105 52.037 0.079 0.000 0.623 217 A CB -0.704 18.341 19.000 0.076 0.000 0.818 217 A HN 0.333 nan 8.150 nan 0.000 0.443 218 F N 1.063 121.066 119.950 0.087 0.000 2.134 218 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 218 F C 2.478 178.431 175.800 0.253 0.000 1.097 218 F CA 1.242 59.327 58.000 0.142 0.000 1.264 218 F CB -0.376 38.691 39.000 0.112 0.000 1.001 218 F HN 0.234 nan 8.300 nan 0.000 0.479 219 A N -1.417 121.555 122.820 0.253 0.000 2.070 219 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 219 A C 1.490 179.204 177.584 0.218 0.000 1.159 219 A CA 1.751 53.886 52.037 0.164 0.000 0.656 219 A CB -1.044 18.073 19.000 0.194 0.000 0.800 219 A HN 0.573 nan 8.150 nan 0.000 0.453 220 H N -0.726 118.371 119.070 0.044 0.000 2.539 220 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 220 H C 0.405 175.732 175.328 -0.002 0.000 0.980 220 H CA -0.105 55.959 56.048 0.027 0.000 1.152 220 H CB 0.106 29.884 29.762 0.027 0.000 1.407 220 H HN 0.221 nan 8.280 nan 0.000 0.564 221 R N 1.992 122.519 120.500 0.045 0.000 2.484 221 R HA -0.015 4.325 4.340 -0.000 0.000 0.293 221 R C -1.636 174.582 176.300 -0.137 0.000 1.023 221 R CA -0.998 55.031 56.100 -0.119 0.000 1.037 221 R CB 0.392 30.467 30.300 -0.374 0.000 0.951 221 R HN 0.289 nan 8.270 nan 0.000 0.418 222 P HA -0.108 nan 4.420 nan 0.000 0.222 222 P C 0.255 177.493 177.300 -0.102 0.000 1.147 222 P CA 1.067 64.119 63.100 -0.079 0.000 0.790 222 P CB 0.350 32.016 31.700 -0.057 0.000 0.780 223 E N -1.012 119.079 120.200 -0.181 0.000 2.267 223 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 223 E C 1.995 178.499 176.600 -0.161 0.000 0.998 223 E CA 0.842 57.133 56.400 -0.182 0.000 0.830 223 E CB -0.623 28.941 29.700 -0.227 0.000 0.751 223 E HN 0.431 nan 8.360 nan 0.000 0.491 224 H N 0.475 119.482 119.070 -0.104 0.000 2.421 224 H HA -0.016 4.540 4.556 -0.000 0.000 0.298 224 H C 1.746 177.038 175.328 -0.060 0.000 1.087 224 H CA 0.992 56.982 56.048 -0.096 0.000 1.330 224 H CB 0.113 29.790 29.762 -0.141 0.000 1.388 224 H HN 0.128 nan 8.280 nan 0.000 0.526 225 K N 0.276 120.706 120.400 0.051 0.000 2.097 225 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 225 K C 1.235 177.842 176.600 0.012 0.000 1.049 225 K CA 1.674 57.972 56.287 0.019 0.000 0.933 225 K CB 0.095 32.593 32.500 -0.004 0.000 0.717 225 K HN 0.330 nan 8.250 nan 0.000 0.442 226 T N -1.881 112.673 114.554 0.000 0.000 3.258 226 T HA 0.186 4.536 4.350 -0.000 0.000 0.263 226 T C 0.099 174.799 174.700 0.001 0.000 0.983 226 T CA -0.584 61.514 62.100 -0.004 0.000 0.907 226 T CB 0.521 69.379 68.868 -0.017 0.000 1.096 226 T HN -0.114 nan 8.240 nan 0.000 0.556 227 S N 1.134 116.850 115.700 0.026 0.000 2.648 227 S HA 0.514 4.984 4.470 -0.000 0.000 0.305 227 S C -0.230 174.402 174.600 0.054 0.000 1.094 227 S CA -0.601 57.625 58.200 0.043 0.000 0.983 227 S CB 1.494 64.754 63.200 0.101 0.000 1.101 227 S HN 0.450 nan 8.310 nan 0.000 0.514 228 D N 0.097 120.531 120.400 0.055 0.000 2.469 228 D HA 0.267 4.907 4.640 -0.000 0.000 0.213 228 D C 0.122 176.451 176.300 0.048 0.000 1.135 228 D CA 0.054 54.089 54.000 0.057 0.000 0.834 228 D CB 0.128 40.967 40.800 0.066 0.000 1.009 228 D HN 0.480 nan 8.370 nan 0.000 0.507 229 S N -2.519 113.240 115.700 0.098 0.000 2.645 229 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 229 S C -0.999 173.766 174.600 0.276 0.000 1.110 229 S CA -0.835 57.432 58.200 0.112 0.000 0.823 229 S CB 1.822 65.125 63.200 0.172 0.000 1.091 229 S HN 0.035 nan 8.310 nan 0.000 0.466 230 T N 0.163 114.814 114.554 0.162 0.000 2.853 230 T HA 0.713 5.063 4.350 -0.000 0.000 0.311 230 T C -2.217 172.443 174.700 -0.066 0.000 1.307 230 T CA -0.460 61.788 62.100 0.247 0.000 1.019 230 T CB 0.927 69.948 68.868 0.254 0.000 1.264 230 T HN 0.511 nan 8.240 nan 0.000 0.497 231 F N 2.816 122.683 119.950 -0.138 0.000 2.507 231 F HA 0.685 5.212 4.527 -0.000 0.000 0.325 231 F C -0.651 175.017 175.800 -0.221 0.000 1.116 231 F CA -0.992 56.863 58.000 -0.241 0.000 0.930 231 F CB 1.785 40.525 39.000 -0.433 0.000 1.146 231 F HN 0.194 nan 8.300 nan 0.000 0.447 232 L N 4.873 126.034 121.223 -0.103 0.000 2.319 232 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 232 L C -0.753 175.941 176.870 -0.294 0.000 1.005 232 L CA -0.732 53.932 54.840 -0.293 0.000 0.828 232 L CB 1.452 43.386 42.059 -0.207 0.000 1.227 232 L HN 0.257 nan 8.230 nan 0.000 0.415 233 V N 4.429 124.066 119.914 -0.461 0.000 2.409 233 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 233 V C -0.493 175.291 176.094 -0.517 0.000 1.020 233 V CA -0.547 61.567 62.300 -0.309 0.000 0.848 233 V CB 1.565 33.281 31.823 -0.180 0.000 0.990 233 V HN 0.390 nan 8.190 nan 0.000 0.430 234 F N 4.663 124.584 119.950 -0.049 0.000 2.467 234 F HA 0.756 5.283 4.527 -0.000 0.000 0.336 234 F C 0.125 175.913 175.800 -0.020 0.000 1.123 234 F CA -0.629 57.349 58.000 -0.037 0.000 0.964 234 F CB 1.926 40.909 39.000 -0.028 0.000 1.136 234 F HN 0.255 nan 8.300 nan 0.000 0.447 235 M N 3.583 123.267 119.600 0.140 0.000 2.165 235 M HA 0.517 4.997 4.480 -0.000 0.000 0.283 235 M C -0.606 175.760 176.300 0.110 0.000 0.978 235 M CA -0.228 55.124 55.300 0.087 0.000 0.948 235 M CB 2.198 34.816 32.600 0.031 0.000 1.599 235 M HN 0.643 nan 8.290 nan 0.000 0.450 236 S N 0.105 115.870 115.700 0.109 0.000 2.683 236 S HA 0.457 4.927 4.470 -0.000 0.000 0.269 236 S C -1.444 173.179 174.600 0.038 0.000 1.165 236 S CA -0.793 57.526 58.200 0.197 0.000 0.840 236 S CB 1.295 64.666 63.200 0.286 0.000 1.169 236 S HN 0.755 nan 8.310 nan 0.000 0.490 237 H N 0.180 119.279 119.070 0.049 0.000 2.771 237 H HA 0.478 5.033 4.556 -0.000 0.000 0.364 237 H C 0.546 175.814 175.328 -0.100 0.000 1.133 237 H CA 1.084 57.041 56.048 -0.151 0.000 1.423 237 H CB 0.815 30.302 29.762 -0.459 0.000 1.425 237 H HN 0.785 nan 8.280 nan 0.000 0.606 238 G N 1.049 109.859 108.800 0.018 0.000 2.690 238 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 238 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 238 G C -0.793 174.076 174.900 -0.053 0.000 1.399 238 G CA -0.653 44.423 45.100 -0.040 0.000 0.890 238 G HN 0.645 nan 8.290 nan 0.000 0.485 239 I N -2.180 118.341 120.570 -0.081 0.000 3.457 239 I HA 0.724 4.894 4.170 -0.000 0.000 0.307 239 I C 1.440 177.532 176.117 -0.041 0.000 1.138 239 I CA -1.350 59.917 61.300 -0.054 0.000 0.974 239 I CB 1.792 39.755 38.000 -0.060 0.000 1.324 239 I HN 0.468 nan 8.210 nan 0.000 0.485 240 R N 1.031 121.517 120.500 -0.025 0.000 2.091 240 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 240 R C 1.674 177.957 176.300 -0.028 0.000 1.136 240 R CA 2.259 58.346 56.100 -0.021 0.000 0.959 240 R CB -0.626 29.667 30.300 -0.012 0.000 0.856 240 R HN 0.789 nan 8.270 nan 0.000 0.437 241 E N -1.277 118.906 120.200 -0.029 0.000 2.150 241 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 241 E C 0.775 177.348 176.600 -0.045 0.000 0.985 241 E CA 1.133 57.515 56.400 -0.029 0.000 0.814 241 E CB 0.155 29.846 29.700 -0.016 0.000 0.752 241 E HN 0.538 nan 8.360 nan 0.000 0.466 242 G N -0.848 107.915 108.800 -0.062 0.000 2.398 242 G HA2 0.129 4.089 3.960 -0.000 0.000 0.251 242 G HA3 0.129 4.089 3.960 -0.000 0.000 0.251 242 G C -1.413 173.432 174.900 -0.091 0.000 1.277 242 G CA -0.936 44.119 45.100 -0.075 0.000 0.927 242 G HN -0.002 nan 8.290 nan 0.000 0.477 243 I N 0.954 121.466 120.570 -0.096 0.000 2.365 243 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 243 I C 0.340 176.425 176.117 -0.053 0.000 1.004 243 I CA -0.541 60.718 61.300 -0.067 0.000 1.311 243 I CB 1.348 39.299 38.000 -0.081 0.000 1.401 243 I HN 0.467 nan 8.210 nan 0.000 0.491 244 C N 5.465 124.747 119.300 -0.029 0.000 2.585 244 C HA 0.466 4.926 4.460 -0.000 0.000 0.406 244 C C 1.163 176.277 174.990 0.207 0.000 1.312 244 C CA -0.651 58.360 59.018 -0.013 0.000 1.924 244 C CB -0.506 27.192 27.740 -0.069 0.000 2.578 244 C HN 0.929 nan 8.230 nan 0.000 0.580 245 G N 2.160 111.073 108.800 0.189 0.000 2.562 245 G HA2 0.342 4.302 3.960 -0.000 0.000 0.275 245 G HA3 0.342 4.302 3.960 -0.000 0.000 0.275 245 G C 0.823 175.902 174.900 0.299 0.000 1.196 245 G CA -0.527 44.693 45.100 0.199 0.000 0.908 245 G HN 0.934 nan 8.290 nan 0.000 0.524 246 K N -0.464 120.011 120.400 0.126 0.000 2.281 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 246 K C 1.483 178.207 176.600 0.208 0.000 1.046 246 K CA 1.312 57.628 56.287 0.049 0.000 0.938 246 K CB 0.060 32.465 32.500 -0.157 0.000 0.737 246 K HN 0.353 nan 8.250 nan 0.000 0.458 247 K N 0.664 121.167 120.400 0.172 0.000 2.417 247 K HA 0.010 4.329 4.320 -0.000 0.000 0.196 247 K C -0.309 176.378 176.600 0.146 0.000 1.023 247 K CA -0.207 56.160 56.287 0.133 0.000 1.122 247 K CB -0.013 32.534 32.500 0.079 0.000 0.850 247 K HN 0.287 nan 8.250 nan 0.000 0.521 248 H N 0.561 119.707 119.070 0.128 0.000 2.928 248 H HA 0.066 4.622 4.556 -0.000 0.000 0.338 248 H C -0.670 174.674 175.328 0.027 0.000 1.047 248 H CA 0.542 56.632 56.048 0.071 0.000 1.435 248 H CB 0.551 30.355 29.762 0.071 0.000 1.428 248 H HN -0.135 nan 8.280 nan 0.000 0.590 249 S N 3.448 118.718 115.700 -0.716 0.000 2.588 249 S HA 0.103 4.573 4.470 -0.000 0.000 0.275 249 S C 0.682 174.909 174.600 -0.621 0.000 1.130 249 S CA -0.952 56.931 58.200 -0.527 0.000 0.855 249 S CB 1.840 64.907 63.200 -0.223 0.000 1.116 249 S HN 0.809 nan 8.310 nan 0.000 0.472 250 E N 1.189 121.198 120.200 -0.319 0.000 2.110 250 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 250 E C 2.498 179.026 176.600 -0.120 0.000 0.988 250 E CA 1.680 57.980 56.400 -0.166 0.000 0.804 250 E CB -0.177 29.474 29.700 -0.081 0.000 0.745 250 E HN 0.735 nan 8.360 nan 0.000 0.458 251 Q N 0.269 119.999 119.800 -0.117 0.000 2.062 251 Q HA -0.001 4.339 4.340 -0.000 0.000 0.196 251 Q C 1.390 177.347 176.000 -0.071 0.000 0.967 251 Q CA 1.279 57.038 55.803 -0.074 0.000 0.832 251 Q CB -0.085 28.617 28.738 -0.059 0.000 0.899 251 Q HN 0.080 nan 8.270 nan 0.000 0.442 252 V N 2.554 122.408 119.914 -0.100 0.000 2.305 252 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 252 V C -2.742 173.297 176.094 -0.093 0.000 1.020 252 V CA -2.034 60.225 62.300 -0.068 0.000 0.811 252 V CB 1.314 33.112 31.823 -0.041 0.000 1.031 252 V HN 0.288 nan 8.190 nan 0.000 0.439 253 P HA 0.289 nan 4.420 nan 0.000 0.271 253 P C -0.713 176.693 177.300 0.176 0.000 1.216 253 P CA -0.032 63.128 63.100 0.100 0.000 0.776 253 P CB 0.688 32.468 31.700 0.133 0.000 0.881 254 D N 3.235 123.858 120.400 0.371 0.000 2.400 254 D HA 0.301 4.941 4.640 -0.000 0.000 0.272 254 D C -1.236 175.163 176.300 0.165 0.000 1.220 254 D CA -0.126 54.005 54.000 0.218 0.000 0.897 254 D CB -0.129 40.792 40.800 0.201 0.000 1.134 254 D HN 0.008 nan 8.370 nan 0.000 0.507 255 I N 2.901 123.524 120.570 0.089 0.000 2.465 255 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 255 I C -0.603 175.513 176.117 -0.001 0.000 1.014 255 I CA -1.013 60.291 61.300 0.008 0.000 1.093 255 I CB 1.661 39.654 38.000 -0.011 0.000 1.267 255 I HN 0.297 nan 8.210 nan 0.000 0.431 256 L N 6.883 128.090 121.223 -0.027 0.000 2.257 256 L HA 0.371 4.710 4.340 -0.000 0.000 0.290 256 L C 0.112 176.932 176.870 -0.085 0.000 1.044 256 L CA 0.079 54.889 54.840 -0.051 0.000 0.810 256 L CB 0.749 42.766 42.059 -0.070 0.000 1.193 256 L HN 0.548 nan 8.230 nan 0.000 0.425 257 Q N 2.761 122.525 119.800 -0.060 0.000 2.327 257 Q HA 0.087 4.427 4.340 -0.000 0.000 0.254 257 Q C 0.820 176.781 176.000 -0.066 0.000 0.952 257 Q CA -0.446 55.323 55.803 -0.056 0.000 0.884 257 Q CB 1.679 30.400 28.738 -0.028 0.000 1.224 257 Q HN 0.729 nan 8.270 nan 0.000 0.422 258 L N 3.699 124.888 121.223 -0.056 0.000 2.079 258 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 258 L C 1.528 178.467 176.870 0.116 0.000 1.081 258 L CA 1.967 56.809 54.840 0.004 0.000 0.752 258 L CB -0.663 41.408 42.059 0.020 0.000 0.896 258 L HN 0.696 nan 8.230 nan 0.000 0.433 259 N N -0.530 118.188 118.700 0.031 0.000 2.104 259 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 259 N C 1.801 177.366 175.510 0.092 0.000 1.024 259 N CA 1.610 54.679 53.050 0.032 0.000 0.853 259 N CB -0.218 38.259 38.487 -0.016 0.000 1.008 259 N HN 0.510 nan 8.380 nan 0.000 0.424 260 A N 0.030 122.881 122.820 0.052 0.000 1.930 260 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 260 A C 2.187 179.809 177.584 0.063 0.000 1.175 260 A CA 0.893 52.958 52.037 0.047 0.000 0.627 260 A CB -0.598 18.411 19.000 0.015 0.000 0.815 260 A HN 0.334 nan 8.150 nan 0.000 0.443 261 I N -1.820 118.778 120.570 0.047 0.000 2.179 261 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 261 I C 2.232 178.367 176.117 0.029 0.000 1.088 261 I CA 1.386 62.693 61.300 0.013 0.000 1.357 261 I CB -0.404 37.521 38.000 -0.125 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 F N 1.174 121.118 119.950 -0.010 0.000 2.134 262 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 262 F C 2.293 178.099 175.800 0.011 0.000 1.097 262 F CA 1.806 59.807 58.000 0.001 0.000 1.264 262 F CB -0.873 38.120 39.000 -0.012 0.000 1.001 262 F HN 0.101 nan 8.300 nan 0.000 0.479 263 N N -0.220 118.595 118.700 0.192 0.000 2.084 263 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 263 N C 1.806 177.368 175.510 0.086 0.000 1.030 263 N CA 1.341 54.460 53.050 0.115 0.000 0.849 263 N CB -0.249 38.288 38.487 0.084 0.000 1.012 263 N HN 0.242 nan 8.380 nan 0.000 0.423 264 M N 0.122 119.770 119.600 0.079 0.000 2.374 264 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 264 M C 0.841 177.186 176.300 0.076 0.000 1.067 264 M CA 0.758 56.105 55.300 0.078 0.000 1.103 264 M CB 0.300 32.951 32.600 0.084 0.000 1.402 264 M HN 0.164 nan 8.290 nan 0.000 0.444 265 L N 0.033 121.284 121.223 0.047 0.000 2.693 265 L HA 0.161 4.501 4.340 -0.000 0.000 0.235 265 L C 0.772 177.639 176.870 -0.005 0.000 1.127 265 L CA 0.264 55.108 54.840 0.007 0.000 0.914 265 L CB -1.308 40.724 42.059 -0.045 0.000 1.193 265 L HN 0.426 nan 8.230 nan 0.000 0.502 266 N N -1.752 116.969 118.700 0.035 0.000 2.322 266 N HA -0.026 4.713 4.740 -0.000 0.000 0.270 266 N C 0.737 176.262 175.510 0.026 0.000 1.286 266 N CA 0.066 53.142 53.050 0.043 0.000 0.948 266 N CB 0.714 39.246 38.487 0.076 0.000 1.164 266 N HN -0.191 nan 8.380 nan 0.000 0.551 267 T N -0.622 113.949 114.554 0.027 0.000 2.833 267 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 267 T C 1.704 176.414 174.700 0.017 0.000 1.054 267 T CA 1.296 63.406 62.100 0.017 0.000 1.135 267 T CB -0.254 68.626 68.868 0.021 0.000 0.869 267 T HN 0.579 nan 8.240 nan 0.000 0.466 268 K N 1.262 121.678 120.400 0.028 0.000 2.001 268 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 268 K C 1.865 178.489 176.600 0.039 0.000 1.048 268 K CA 1.582 57.887 56.287 0.030 0.000 0.932 268 K CB -0.090 32.431 32.500 0.035 0.000 0.715 268 K HN 0.294 nan 8.250 nan 0.000 0.437 269 N N -1.334 117.398 118.700 0.054 0.000 2.424 269 N HA 0.001 4.741 4.740 -0.000 0.000 0.178 269 N C -0.388 175.176 175.510 0.091 0.000 1.060 269 N CA 0.345 53.449 53.050 0.089 0.000 0.901 269 N CB 0.595 39.138 38.487 0.093 0.000 0.979 269 N HN 0.095 nan 8.380 nan 0.000 0.451 270 C N 1.567 120.888 119.300 0.035 0.000 3.445 270 C HA 0.374 4.834 4.460 -0.000 0.000 0.213 270 C C -1.705 173.263 174.990 -0.037 0.000 1.319 270 C CA -1.661 57.353 59.018 -0.007 0.000 1.402 270 C CB 0.076 27.797 27.740 -0.031 0.000 1.819 270 C HN 0.236 nan 8.230 nan 0.000 0.491 271 P HA -0.059 nan 4.420 nan 0.000 0.222 271 P C 1.419 178.698 177.300 -0.035 0.000 1.147 271 P CA 1.231 64.312 63.100 -0.031 0.000 0.790 271 P CB 0.208 31.888 31.700 -0.032 0.000 0.780 272 S N -0.300 115.372 115.700 -0.047 0.000 2.474 272 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 272 S C 1.549 176.125 174.600 -0.039 0.000 0.997 272 S CA 0.699 58.883 58.200 -0.028 0.000 0.949 272 S CB -0.554 62.649 63.200 0.004 0.000 0.766 272 S HN 0.198 nan 8.310 nan 0.000 0.517 273 L N 0.928 122.098 121.223 -0.088 0.000 2.818 273 L HA 0.258 4.598 4.340 -0.000 0.000 0.243 273 L C 0.591 177.425 176.870 -0.059 0.000 1.185 273 L CA -0.167 54.610 54.840 -0.106 0.000 0.988 273 L CB 0.042 41.975 42.059 -0.211 0.000 1.292 273 L HN 0.071 nan 8.230 nan 0.000 0.519 274 K N 1.361 121.744 120.400 -0.028 0.000 2.451 274 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 274 K C -0.029 176.583 176.600 0.021 0.000 1.020 274 K CA 0.402 56.689 56.287 -0.000 0.000 1.008 274 K CB 0.402 32.906 32.500 0.006 0.000 0.917 274 K HN 0.133 nan 8.250 nan 0.000 0.478 275 D N 1.454 121.883 120.400 0.047 0.000 3.028 275 D HA -0.158 4.482 4.640 -0.000 0.000 0.207 275 D C -0.953 175.416 176.300 0.116 0.000 1.100 275 D CA 1.287 55.350 54.000 0.106 0.000 0.995 275 D CB -0.650 40.211 40.800 0.100 0.000 1.108 275 D HN 0.595 nan 8.370 nan 0.000 0.421 276 K N 0.785 121.179 120.400 -0.009 0.000 2.270 276 K HA 0.432 4.752 4.320 -0.000 0.000 0.255 276 K C -2.522 173.898 176.600 -0.301 0.000 0.936 276 K CA -1.665 54.542 56.287 -0.133 0.000 0.809 276 K CB 2.230 34.687 32.500 -0.071 0.000 1.131 276 K HN -0.165 nan 8.250 nan 0.000 0.427 277 P HA 0.028 nan 4.420 nan 0.000 0.267 277 P C -1.276 175.815 177.300 -0.348 0.000 1.209 277 P CA -0.074 62.675 63.100 -0.584 0.000 0.763 277 P CB 0.479 31.711 31.700 -0.780 0.000 0.816 278 K N 2.313 122.536 120.400 -0.294 0.000 2.425 278 K HA 0.420 4.740 4.320 -0.000 0.000 0.259 278 K C -0.802 175.597 176.600 -0.335 0.000 0.978 278 K CA -0.838 55.281 56.287 -0.280 0.000 0.883 278 K CB 1.649 34.019 32.500 -0.217 0.000 1.110 278 K HN 0.166 nan 8.250 nan 0.000 0.436 279 V N 5.294 124.913 119.914 -0.490 0.000 2.350 279 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 279 V C -0.083 175.822 176.094 -0.316 0.000 1.028 279 V CA -0.705 61.291 62.300 -0.508 0.000 0.860 279 V CB 0.792 32.025 31.823 -0.983 0.000 0.990 279 V HN 0.645 nan 8.190 nan 0.000 0.453 280 I N 6.308 126.775 120.570 -0.172 0.000 2.330 280 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 280 I C -0.509 175.634 176.117 0.043 0.000 1.001 280 I CA -0.227 61.046 61.300 -0.044 0.000 1.193 280 I CB 1.497 39.448 38.000 -0.083 0.000 1.345 280 I HN 0.446 nan 8.210 nan 0.000 0.461 281 I N 7.575 128.200 120.570 0.092 0.000 2.378 281 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 281 I C -0.475 175.736 176.117 0.156 0.000 0.992 281 I CA -0.244 61.116 61.300 0.101 0.000 1.154 281 I CB 1.526 39.576 38.000 0.083 0.000 1.315 281 I HN 0.388 nan 8.210 nan 0.000 0.448 282 I N 5.779 126.425 120.570 0.128 0.000 2.439 282 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 282 I C -0.599 175.563 176.117 0.075 0.000 1.023 282 I CA -0.676 60.705 61.300 0.135 0.000 1.100 282 I CB 1.750 39.809 38.000 0.097 0.000 1.238 282 I HN 0.467 nan 8.210 nan 0.000 0.445 283 Q N 6.496 126.338 119.800 0.070 0.000 2.390 283 Q HA 0.810 5.150 4.340 -0.000 0.000 0.249 283 Q C -1.158 174.855 176.000 0.022 0.000 0.996 283 Q CA -0.246 55.576 55.803 0.032 0.000 0.899 283 Q CB 1.337 30.086 28.738 0.019 0.000 1.216 283 Q HN 0.768 nan 8.270 nan 0.000 0.465 284 A N 2.589 125.411 122.820 0.004 0.000 2.590 284 A HA 0.482 4.802 4.320 -0.000 0.000 0.294 284 A C -0.888 176.687 177.584 -0.015 0.000 1.046 284 A CA -0.791 51.238 52.037 -0.013 0.000 0.684 284 A CB 0.411 19.412 19.000 0.002 0.000 1.279 284 A HN 0.719 nan 8.150 nan 0.000 0.415 285 C N 0.800 120.089 119.300 -0.019 0.000 2.689 285 C HA 0.332 4.792 4.460 -0.000 0.000 0.409 285 C C 1.442 176.425 174.990 -0.013 0.000 1.293 285 C CA 0.130 59.143 59.018 -0.009 0.000 2.136 285 C CB 0.008 27.750 27.740 0.004 0.000 2.719 285 C HN 0.755 nan 8.230 nan 0.000 0.644 286 K N 1.278 121.671 120.400 -0.011 0.000 2.593 286 K HA 0.416 4.736 4.320 -0.000 0.000 0.208 286 K C 0.437 177.029 176.600 -0.013 0.000 1.051 286 K CA 0.207 56.485 56.287 -0.016 0.000 1.111 286 K CB 0.360 32.852 32.500 -0.014 0.000 0.849 286 K HN 1.017 nan 8.250 nan 0.000 0.479 287 G N 0.477 109.272 108.800 -0.008 0.000 2.351 287 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.353 287 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.353 287 G C -1.107 173.795 174.900 0.004 0.000 1.358 287 G CA -0.778 44.320 45.100 -0.002 0.000 0.995 287 G HN 0.049 nan 8.290 nan 0.000 0.611 288 D N -0.210 120.195 120.400 0.009 0.000 2.369 288 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 288 D C 1.299 177.609 176.300 0.017 0.000 1.077 288 D CA 0.723 54.731 54.000 0.014 0.000 0.842 288 D CB 0.884 41.692 40.800 0.014 0.000 0.947 288 D HN 0.423 nan 8.370 nan 0.000 0.509 289 S N 1.981 117.689 115.700 0.014 0.000 2.549 289 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 289 S C -0.974 173.634 174.600 0.013 0.000 1.321 289 S CA -1.075 57.136 58.200 0.018 0.000 1.054 289 S CB 1.263 64.471 63.200 0.014 0.000 0.899 289 S HN -0.050 nan 8.310 nan 0.000 0.497 290 P HA 0.112 nan 4.420 nan 0.000 0.228 290 P C 0.841 178.126 177.300 -0.025 0.000 1.151 290 P CA 1.042 64.146 63.100 0.007 0.000 0.770 290 P CB -0.609 31.110 31.700 0.031 0.000 0.786 291 G N -0.022 108.762 108.800 -0.025 0.000 2.198 291 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.257 291 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.257 291 G C 0.001 174.855 174.900 -0.078 0.000 1.042 291 G CA 0.055 45.131 45.100 -0.041 0.000 0.791 291 G HN 0.663 nan 8.290 nan 0.000 0.502 292 V N -3.786 116.060 119.914 -0.113 0.000 3.078 292 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 292 V C -0.078 175.886 176.094 -0.217 0.000 1.138 292 V CA -0.871 61.298 62.300 -0.218 0.000 1.007 292 V CB 2.201 33.778 31.823 -0.410 0.000 1.045 292 V HN 1.169 nan 8.190 nan 0.000 0.432 293 V N 2.435 122.215 119.914 -0.225 0.000 2.769 293 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 293 V C -1.371 174.623 176.094 -0.167 0.000 1.061 293 V CA -0.595 61.639 62.300 -0.111 0.000 0.931 293 V CB 2.096 33.934 31.823 0.024 0.000 1.010 293 V HN 0.994 nan 8.190 nan 0.000 0.433 294 W N 5.859 127.218 121.300 0.098 0.000 2.449 294 W HA 0.711 5.371 4.660 -0.000 0.000 0.331 294 W C -0.492 176.126 176.519 0.164 0.000 1.119 294 W CA -0.494 56.885 57.345 0.056 0.000 1.240 294 W CB 1.344 30.795 29.460 -0.015 0.000 1.251 294 W HN 0.587 nan 8.180 nan 0.000 0.576 295 F N 0.002 120.096 119.950 0.239 0.000 2.591 295 F HA 0.544 5.071 4.527 -0.000 0.000 0.309 295 F C 0.518 176.394 175.800 0.127 0.000 1.098 295 F CA -1.797 56.286 58.000 0.139 0.000 0.937 295 F CB 1.418 40.462 39.000 0.073 0.000 1.250 295 F HN 0.393 nan 8.300 nan 0.000 0.447 296 K N 0.442 120.967 120.400 0.208 0.000 1.995 296 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 296 K C 0.168 176.878 176.600 0.183 0.000 1.041 296 K CA 1.203 57.555 56.287 0.109 0.000 0.942 296 K CB -0.121 32.434 32.500 0.092 0.000 0.731 296 K HN 0.861 nan 8.250 nan 0.000 0.439 297 D N 0.000 120.564 120.400 0.273 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.153 54.000 0.254 0.000 0.868 297 D CB 0.000 40.880 40.800 0.133 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683