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 2r99_1_A DATA FIRST_RESID 138 DATA SEQUENCE SNPQVYMDIK IGNKPAGRIQ MLLRSDVVPM TAENFRCLCT HEKGFGFKGS DATA SEQUENCE SFHRIIPQFM CQGGDFTNHN GTGGKSIYGK KFDDENFILK HTGPGLLSMA DATA SEQUENCE NSGPNTNGSQ FFLTCDKTDW LDGKHVVFGE VTEGLDVLRQ IEAQGSKDGK DATA SEQUENCE PKQKVIIADC GEYV 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 138 S HA 0.000 nan 4.470 nan 0.000 0.327 138 S C 0.000 174.618 174.600 0.029 0.000 1.055 138 S CA 0.000 58.212 58.200 0.020 0.000 1.107 138 S CB 0.000 63.211 63.200 0.018 0.000 0.593 139 N N 2.696 121.414 118.700 0.030 0.000 2.217 139 N HA 0.173 4.916 4.740 0.005 0.000 0.268 139 N C -2.465 173.079 175.510 0.057 0.000 1.290 139 N CA -0.203 52.872 53.050 0.041 0.000 0.831 139 N CB -0.351 38.156 38.487 0.033 0.000 1.057 139 N HN 0.481 nan 8.380 nan 0.000 0.481 140 P HA 0.103 nan 4.420 nan 0.000 0.271 140 P C -0.554 176.822 177.300 0.127 0.000 1.218 140 P CA 0.055 63.213 63.100 0.097 0.000 0.780 140 P CB 0.657 32.416 31.700 0.098 0.000 0.901 141 Q N 0.631 120.538 119.800 0.178 0.000 2.337 141 Q HA 0.588 4.931 4.340 0.005 0.000 0.266 141 Q C -0.573 175.631 176.000 0.341 0.000 1.023 141 Q CA -1.005 54.952 55.803 0.256 0.000 0.829 141 Q CB 2.293 31.186 28.738 0.259 0.000 1.306 141 Q HN 0.311 nan 8.270 nan 0.000 0.449 142 V N -0.994 119.102 119.914 0.303 0.000 3.141 142 V HA 0.793 4.916 4.120 0.005 0.000 0.312 142 V C -1.340 174.896 176.094 0.236 0.000 1.157 142 V CA -0.958 61.441 62.300 0.166 0.000 1.041 142 V CB 1.535 33.431 31.823 0.123 0.000 1.071 142 V HN 0.802 nan 8.190 nan 0.000 0.441 143 Y N -0.304 120.001 120.300 0.008 0.000 2.581 143 Y HA 0.910 5.463 4.550 0.005 0.000 0.345 143 Y C -0.969 174.969 175.900 0.063 0.000 1.036 143 Y CA -1.753 56.378 58.100 0.052 0.000 1.042 143 Y CB 2.187 40.616 38.460 -0.052 0.000 1.289 143 Y HN 0.708 nan 8.280 nan 0.000 0.471 144 M N 3.186 122.939 119.600 0.255 0.000 2.263 144 M HA 0.307 4.791 4.480 0.005 0.000 0.295 144 M C -1.842 174.622 176.300 0.274 0.000 1.028 144 M CA -0.615 54.812 55.300 0.212 0.000 0.921 144 M CB 2.106 34.835 32.600 0.216 0.000 1.601 144 M HN 0.647 nan 8.290 nan 0.000 0.440 145 D N 3.874 124.431 120.400 0.263 0.000 2.249 145 D HA 0.428 5.071 4.640 0.005 0.000 0.246 145 D C -0.576 175.820 176.300 0.160 0.000 1.114 145 D CA -0.059 54.056 54.000 0.192 0.000 0.854 145 D CB 1.713 42.616 40.800 0.171 0.000 1.132 145 D HN 0.319 nan 8.370 nan 0.000 0.461 146 I N 1.769 122.416 120.570 0.127 0.000 2.412 146 I HA 0.267 4.440 4.170 0.005 0.000 0.296 146 I C 0.405 176.572 176.117 0.084 0.000 0.987 146 I CA -0.630 60.739 61.300 0.115 0.000 1.180 146 I CB 1.592 39.633 38.000 0.070 0.000 1.340 146 I HN 0.119 nan 8.210 nan 0.000 0.455 147 K N 7.003 127.457 120.400 0.090 0.000 2.345 147 K HA 0.644 4.967 4.320 0.005 0.000 0.255 147 K C -1.514 175.123 176.600 0.062 0.000 0.934 147 K CA -0.519 55.809 56.287 0.067 0.000 0.801 147 K CB 1.785 34.326 32.500 0.068 0.000 1.137 147 K HN 0.536 nan 8.250 nan 0.000 0.424 148 I N 4.235 124.830 120.570 0.042 0.000 2.389 148 I HA 0.281 4.454 4.170 0.005 0.000 0.288 148 I C 0.845 176.981 176.117 0.031 0.000 0.999 148 I CA -0.194 61.127 61.300 0.034 0.000 1.129 148 I CB 1.492 39.502 38.000 0.016 0.000 1.288 148 I HN 1.069 nan 8.210 nan 0.000 0.444 149 G N 6.145 114.966 108.800 0.035 0.000 2.596 149 G HA2 -0.322 3.641 3.960 0.005 0.000 0.295 149 G HA3 -0.322 3.641 3.960 0.005 0.000 0.295 149 G C 0.513 175.431 174.900 0.030 0.000 1.240 149 G CA 0.201 45.318 45.100 0.029 0.000 0.985 149 G HN 0.649 nan 8.290 nan 0.000 0.555 150 N N 1.499 120.214 118.700 0.024 0.000 2.313 150 N HA 0.099 4.842 4.740 0.005 0.000 0.207 150 N C 0.424 175.949 175.510 0.024 0.000 1.141 150 N CA 0.642 53.707 53.050 0.024 0.000 0.830 150 N CB 0.463 38.962 38.487 0.020 0.000 1.008 150 N HN 0.586 nan 8.380 nan 0.000 0.481 151 K N 1.679 122.094 120.400 0.025 0.000 2.323 151 K HA 0.379 4.703 4.320 0.005 0.000 0.259 151 K C -2.873 173.743 176.600 0.027 0.000 0.947 151 K CA -1.884 54.417 56.287 0.023 0.000 0.819 151 K CB 1.830 34.341 32.500 0.018 0.000 1.109 151 K HN -0.221 nan 8.250 nan 0.000 0.429 152 P HA 0.032 nan 4.420 nan 0.000 0.268 152 P C -0.687 176.630 177.300 0.028 0.000 1.204 152 P CA 0.099 63.219 63.100 0.033 0.000 0.768 152 P CB 1.344 33.062 31.700 0.030 0.000 0.842 153 A N 2.743 125.581 122.820 0.031 0.000 2.108 153 A HA 0.601 4.924 4.320 0.005 0.000 0.206 153 A C 0.966 178.565 177.584 0.025 0.000 1.212 153 A CA 1.051 53.102 52.037 0.022 0.000 0.843 153 A CB -0.480 18.528 19.000 0.014 0.000 0.902 153 A HN 0.707 nan 8.150 nan 0.000 0.477 154 G N -1.063 107.760 108.800 0.037 0.000 2.315 154 G HA2 0.245 4.208 3.960 0.005 0.000 0.296 154 G HA3 0.245 4.208 3.960 0.005 0.000 0.296 154 G C -0.826 174.113 174.900 0.065 0.000 1.289 154 G CA -0.351 44.774 45.100 0.042 0.000 0.996 154 G HN 0.591 nan 8.290 nan 0.000 0.487 155 R N -0.426 120.118 120.500 0.072 0.000 2.562 155 R HA 0.736 5.079 4.340 0.005 0.000 0.298 155 R C -0.548 175.825 176.300 0.122 0.000 0.961 155 R CA -0.860 55.308 56.100 0.114 0.000 0.881 155 R CB 0.932 31.294 30.300 0.104 0.000 1.159 155 R HN 0.492 nan 8.270 nan 0.000 0.450 156 I N 3.932 124.597 120.570 0.158 0.000 2.354 156 I HA 0.243 4.416 4.170 0.005 0.000 0.292 156 I C -0.138 176.106 176.117 0.212 0.000 0.989 156 I CA -0.606 60.782 61.300 0.147 0.000 1.188 156 I CB 1.912 39.990 38.000 0.131 0.000 1.342 156 I HN 0.481 nan 8.210 nan 0.000 0.457 157 Q N 6.817 126.733 119.800 0.193 0.000 2.282 157 Q HA 0.695 5.038 4.340 0.005 0.000 0.260 157 Q C -1.104 174.997 176.000 0.169 0.000 0.964 157 Q CA -0.642 55.316 55.803 0.258 0.000 0.880 157 Q CB 2.735 31.611 28.738 0.231 0.000 1.286 157 Q HN 0.556 nan 8.270 nan 0.000 0.445 158 M N 2.359 122.071 119.600 0.187 0.000 2.457 158 M HA 0.402 4.885 4.480 0.005 0.000 0.300 158 M C -1.367 174.987 176.300 0.090 0.000 1.141 158 M CA -0.903 54.449 55.300 0.088 0.000 0.901 158 M CB 2.261 34.890 32.600 0.048 0.000 1.687 158 M HN 0.446 nan 8.290 nan 0.000 0.449 159 L N 3.952 125.186 121.223 0.019 0.000 2.295 159 L HA 0.651 4.995 4.340 0.005 0.000 0.285 159 L C -1.615 175.247 176.870 -0.013 0.000 1.035 159 L CA -0.166 54.688 54.840 0.022 0.000 0.806 159 L CB 0.826 42.884 42.059 -0.001 0.000 1.214 159 L HN 0.637 nan 8.230 nan 0.000 0.426 160 L N 5.595 126.843 121.223 0.043 0.000 2.307 160 L HA 0.549 4.892 4.340 0.005 0.000 0.284 160 L C 0.187 177.096 176.870 0.066 0.000 1.023 160 L CA -0.893 53.988 54.840 0.070 0.000 0.810 160 L CB 1.240 43.397 42.059 0.163 0.000 1.231 160 L HN 0.518 nan 8.230 nan 0.000 0.423 161 R N 1.774 122.313 120.500 0.065 0.000 4.138 161 R HA 0.062 4.405 4.340 0.005 0.000 0.206 161 R C 1.318 177.655 176.300 0.061 0.000 1.667 161 R CA -0.069 56.057 56.100 0.045 0.000 1.481 161 R CB -0.024 30.287 30.300 0.019 0.000 1.388 161 R HN 0.774 nan 8.270 nan 0.000 0.776 162 S N 0.021 115.757 115.700 0.059 0.000 2.442 162 S HA -0.178 4.295 4.470 0.005 0.000 0.236 162 S C 1.356 175.974 174.600 0.030 0.000 1.007 162 S CA 1.235 59.464 58.200 0.048 0.000 0.965 162 S CB -0.021 63.205 63.200 0.043 0.000 0.773 162 S HN 0.505 nan 8.310 nan 0.000 0.504 163 D N 1.607 122.022 120.400 0.025 0.000 2.178 163 D HA -0.081 4.563 4.640 0.005 0.000 0.202 163 D C 1.788 178.095 176.300 0.012 0.000 0.974 163 D CA 1.022 55.032 54.000 0.015 0.000 0.841 163 D CB -0.409 40.398 40.800 0.012 0.000 0.953 163 D HN 0.495 nan 8.370 nan 0.000 0.478 164 V N 0.335 120.259 119.914 0.017 0.000 2.690 164 V HA 0.012 4.135 4.120 0.005 0.000 0.240 164 V C 1.328 177.429 176.094 0.012 0.000 1.078 164 V CA 0.927 63.234 62.300 0.012 0.000 1.102 164 V CB 0.735 32.564 31.823 0.011 0.000 0.800 164 V HN 0.275 nan 8.190 nan 0.000 0.479 165 V N -1.710 118.222 119.914 0.030 0.000 2.384 165 V HA 0.430 4.553 4.120 0.005 0.000 0.257 165 V C -1.665 174.454 176.094 0.040 0.000 0.969 165 V CA -1.396 60.924 62.300 0.033 0.000 0.910 165 V CB 0.655 32.513 31.823 0.058 0.000 1.150 165 V HN 0.179 nan 8.190 nan 0.000 0.481 166 P HA -0.156 nan 4.420 nan 0.000 0.215 166 P C 1.687 178.997 177.300 0.015 0.000 1.153 166 P CA 1.652 64.763 63.100 0.018 0.000 0.853 166 P CB 0.395 32.096 31.700 0.002 0.000 0.788 167 M N -1.068 118.525 119.600 -0.011 0.000 2.175 167 M HA -0.080 4.404 4.480 0.005 0.000 0.264 167 M C 2.084 178.379 176.300 -0.008 0.000 1.063 167 M CA 1.934 57.202 55.300 -0.053 0.000 1.119 167 M CB -1.198 31.267 32.600 -0.224 0.000 1.377 167 M HN -0.043 nan 8.290 nan 0.000 0.415 168 T N 0.806 115.400 114.554 0.066 0.000 2.812 168 T HA -0.025 4.328 4.350 0.005 0.000 0.264 168 T C 1.953 176.603 174.700 -0.084 0.000 1.042 168 T CA 1.439 63.585 62.100 0.076 0.000 1.140 168 T CB -0.299 68.600 68.868 0.052 0.000 0.870 168 T HN 0.464 nan 8.240 nan 0.000 0.445 169 A N 1.573 124.402 122.820 0.016 0.000 1.902 169 A HA -0.122 4.202 4.320 0.005 0.000 0.217 169 A C 2.214 179.849 177.584 0.085 0.000 1.181 169 A CA 1.993 54.090 52.037 0.101 0.000 0.623 169 A CB -0.596 18.480 19.000 0.127 0.000 0.818 169 A HN 0.480 nan 8.150 nan 0.000 0.443 170 E N 0.623 120.845 120.200 0.036 0.000 2.072 170 E HA -0.208 4.145 4.350 0.005 0.000 0.191 170 E C 1.804 178.351 176.600 -0.088 0.000 0.985 170 E CA 1.666 58.063 56.400 -0.005 0.000 0.801 170 E CB -0.433 29.272 29.700 0.009 0.000 0.750 170 E HN 0.620 nan 8.360 nan 0.000 0.452 171 N N -0.685 117.942 118.700 -0.122 0.000 2.043 171 N HA -0.207 4.536 4.740 0.005 0.000 0.193 171 N C 1.636 177.076 175.510 -0.117 0.000 1.037 171 N CA 1.738 54.645 53.050 -0.238 0.000 0.851 171 N CB -0.582 37.776 38.487 -0.214 0.000 1.027 171 N HN 0.278 nan 8.380 nan 0.000 0.422 172 F N 1.237 121.107 119.950 -0.133 0.000 2.171 172 F HA -0.006 4.524 4.527 0.004 0.000 0.300 172 F C 2.588 178.363 175.800 -0.041 0.000 1.090 172 F CA 1.218 59.208 58.000 -0.015 0.000 1.293 172 F CB -0.288 38.759 39.000 0.080 0.000 1.013 172 F HN 0.026 nan 8.300 nan 0.000 0.486 173 R N -0.408 120.162 120.500 0.116 0.000 2.083 173 R HA -0.218 4.125 4.340 0.005 0.000 0.237 173 R C 2.307 178.495 176.300 -0.186 0.000 1.137 173 R CA 2.186 58.287 56.100 0.003 0.000 0.951 173 R CB -1.106 29.209 30.300 0.025 0.000 0.851 173 R HN 0.413 nan 8.270 nan 0.000 0.434 174 C N 0.531 119.678 119.300 -0.255 0.000 2.422 174 C HA -0.026 4.437 4.460 0.005 0.000 0.279 174 C C 2.552 177.214 174.990 -0.548 0.000 1.305 174 C CA 0.447 59.242 59.018 -0.371 0.000 1.757 174 C CB -0.835 26.657 27.740 -0.413 0.000 1.962 174 C HN 0.504 nan 8.230 nan 0.000 0.499 175 L N -0.486 120.336 121.223 -0.669 0.000 2.217 175 L HA -0.122 4.221 4.340 0.005 0.000 0.211 175 L C 2.487 178.793 176.870 -0.939 0.000 1.107 175 L CA 0.912 55.105 54.840 -1.079 0.000 0.783 175 L CB -0.576 40.541 42.059 -1.570 0.000 0.919 175 L HN 0.431 nan 8.230 nan 0.000 0.442 176 C N -0.679 118.289 119.300 -0.554 0.000 2.457 176 C HA -0.103 4.361 4.460 0.005 0.000 0.278 176 C C 2.984 177.857 174.990 -0.194 0.000 1.309 176 C CA 1.394 60.245 59.018 -0.279 0.000 1.735 176 C CB -0.845 26.741 27.740 -0.258 0.000 1.992 176 C HN 0.651 nan 8.230 nan 0.000 0.493 177 T N -4.006 110.416 114.554 -0.220 0.000 3.054 177 T HA 0.002 4.355 4.350 0.005 0.000 0.259 177 T C 0.756 175.420 174.700 -0.061 0.000 1.092 177 T CA 0.902 62.911 62.100 -0.151 0.000 1.121 177 T CB -0.532 68.240 68.868 -0.159 0.000 0.912 177 T HN 0.716 nan 8.240 nan 0.000 0.489 178 H N 1.195 120.038 119.070 -0.379 0.000 2.992 178 H HA -0.147 4.412 4.556 0.005 0.000 0.266 178 H C 1.264 176.371 175.328 -0.367 0.000 1.200 178 H CA 1.070 56.875 56.048 -0.406 0.000 1.135 178 H CB -1.522 28.063 29.762 -0.296 0.000 1.282 178 H HN 0.850 nan 8.280 nan 0.000 0.351 179 E N 1.132 121.176 120.200 -0.261 0.000 2.418 179 E HA -0.080 4.273 4.350 0.005 0.000 0.197 179 E C 1.264 177.701 176.600 -0.272 0.000 1.026 179 E CA 0.562 56.831 56.400 -0.218 0.000 0.862 179 E CB 0.130 29.722 29.700 -0.180 0.000 0.799 179 E HN 0.187 nan 8.360 nan 0.000 0.518 180 K N 0.035 120.167 120.400 -0.446 0.000 2.358 180 K HA 0.156 4.479 4.320 0.005 0.000 0.197 180 K C 0.999 177.323 176.600 -0.459 0.000 1.025 180 K CA 0.578 56.579 56.287 -0.475 0.000 1.104 180 K CB 1.211 33.337 32.500 -0.624 0.000 0.855 180 K HN 0.351 nan 8.250 nan 0.000 0.531 181 G N 1.546 110.105 108.800 -0.402 0.000 2.184 181 G HA2 -0.213 3.750 3.960 0.005 0.000 0.206 181 G HA3 -0.213 3.750 3.960 0.005 0.000 0.206 181 G C -0.073 174.801 174.900 -0.044 0.000 0.995 181 G CA 0.073 45.089 45.100 -0.140 0.000 0.651 181 G HN 0.302 nan 8.290 nan 0.000 0.511 182 F N -2.265 117.495 119.950 -0.316 0.000 2.713 182 F HA 0.839 5.369 4.527 0.005 0.000 0.311 182 F C 0.337 175.463 175.800 -1.123 0.000 1.141 182 F CA -0.554 57.123 58.000 -0.538 0.000 0.939 182 F CB 0.883 39.639 39.000 -0.406 0.000 1.325 182 F HN 1.100 nan 8.300 nan 0.000 0.453 183 G N 0.198 108.141 108.800 -1.429 0.000 2.356 183 G HA2 0.289 4.252 3.960 0.005 0.000 0.281 183 G HA3 0.289 4.252 3.960 0.005 0.000 0.281 183 G C -1.188 173.037 174.900 -1.125 0.000 1.246 183 G CA -0.537 43.510 45.100 -1.756 0.000 0.889 183 G HN 0.533 nan 8.290 nan 0.000 0.486 184 F N 0.867 120.559 119.950 -0.431 0.000 2.615 184 F HA 0.340 4.871 4.527 0.007 0.000 0.297 184 F C 1.710 177.584 175.800 0.123 0.000 1.124 184 F CA 0.299 58.268 58.000 -0.052 0.000 1.451 184 F CB 0.048 39.015 39.000 -0.054 0.000 1.103 184 F HN 0.210 nan 8.300 nan 0.000 0.569 185 K N 0.373 121.057 120.400 0.473 0.000 2.484 185 K HA 0.263 4.586 4.320 0.005 0.000 0.280 185 K C 1.280 177.994 176.600 0.191 0.000 1.013 185 K CA 1.001 57.420 56.287 0.221 0.000 1.029 185 K CB -0.004 32.455 32.500 -0.069 0.000 0.902 185 K HN 0.407 nan 8.250 nan 0.000 0.481 186 G N 2.263 111.160 108.800 0.161 0.000 2.205 186 G HA2 -0.329 3.634 3.960 0.005 0.000 0.261 186 G HA3 -0.329 3.634 3.960 0.005 0.000 0.261 186 G C 0.118 175.132 174.900 0.190 0.000 0.980 186 G CA 0.509 45.698 45.100 0.148 0.000 0.632 186 G HN 0.860 nan 8.290 nan 0.000 0.533 187 S N -0.184 115.672 115.700 0.261 0.000 2.661 187 S HA 0.791 5.264 4.470 0.005 0.000 0.265 187 S C 0.423 175.159 174.600 0.226 0.000 1.225 187 S CA 0.695 59.084 58.200 0.315 0.000 0.986 187 S CB 1.798 65.249 63.200 0.418 0.000 1.008 187 S HN 1.914 nan 8.310 nan 0.000 0.565 188 S N -0.716 115.115 115.700 0.218 0.000 2.638 188 S HA 0.683 5.156 4.470 0.005 0.000 0.302 188 S C -1.128 173.506 174.600 0.057 0.000 1.096 188 S CA -0.970 57.340 58.200 0.184 0.000 0.953 188 S CB 0.448 63.765 63.200 0.196 0.000 1.107 188 S HN 0.569 nan 8.310 nan 0.000 0.503 189 F N 2.245 122.235 119.950 0.066 0.000 2.368 189 F HA 0.305 4.834 4.527 0.004 0.000 0.362 189 F C 1.436 177.210 175.800 -0.044 0.000 1.137 189 F CA -0.477 57.495 58.000 -0.048 0.000 1.161 189 F CB 0.547 39.505 39.000 -0.071 0.000 1.265 189 F HN 0.911 nan 8.300 nan 0.000 0.530 190 H N 0.524 119.627 119.070 0.055 0.000 2.551 190 H HA 0.239 4.797 4.556 0.004 0.000 0.266 190 H C 0.552 175.899 175.328 0.031 0.000 0.964 190 H CA -0.088 55.989 56.048 0.048 0.000 1.180 190 H CB 0.358 30.137 29.762 0.029 0.000 1.408 190 H HN 0.419 nan 8.280 nan 0.000 0.563 191 R N 1.115 121.381 120.500 -0.390 0.000 2.510 191 R HA 0.475 4.819 4.340 0.005 0.000 0.294 191 R C -1.950 174.245 176.300 -0.175 0.000 1.056 191 R CA -0.605 55.357 56.100 -0.231 0.000 0.918 191 R CB 0.936 31.053 30.300 -0.305 0.000 1.187 191 R HN 0.279 nan 8.270 nan 0.000 0.437 192 I N 6.509 127.028 120.570 -0.085 0.000 2.500 192 I HA 0.386 4.559 4.170 0.005 0.000 0.286 192 I C -0.667 175.425 176.117 -0.042 0.000 1.063 192 I CA -0.663 60.599 61.300 -0.065 0.000 1.062 192 I CB 2.178 40.161 38.000 -0.030 0.000 1.223 192 I HN 0.496 nan 8.210 nan 0.000 0.435 193 I N 7.781 128.324 120.570 -0.045 0.000 2.411 193 I HA 0.363 4.536 4.170 0.005 0.000 0.284 193 I C -2.417 173.755 176.117 0.093 0.000 1.012 193 I CA -2.044 59.279 61.300 0.039 0.000 1.119 193 I CB 1.897 39.956 38.000 0.099 0.000 1.261 193 I HN 0.182 nan 8.210 nan 0.000 0.448 194 P HA 0.036 nan 4.420 nan 0.000 0.266 194 P C -0.396 176.983 177.300 0.132 0.000 1.195 194 P CA 0.289 63.438 63.100 0.081 0.000 0.768 194 P CB 0.395 32.127 31.700 0.054 0.000 0.838 195 Q N -0.872 119.005 119.800 0.129 0.000 2.452 195 Q HA -0.243 4.101 4.340 0.005 0.000 0.248 195 Q C 0.111 176.278 176.000 0.279 0.000 0.874 195 Q CA 1.151 57.048 55.803 0.156 0.000 1.208 195 Q CB -1.992 26.811 28.738 0.108 0.000 1.569 195 Q HN 0.525 nan 8.270 nan 0.000 0.579 196 F N -0.934 119.069 119.950 0.088 0.000 1.941 196 F HA 0.606 5.134 4.527 0.002 0.000 0.230 196 F C -0.397 175.449 175.800 0.077 0.000 1.181 196 F CA 1.093 59.165 58.000 0.120 0.000 1.294 196 F CB 0.321 39.393 39.000 0.121 0.000 1.748 196 F HN 0.047 nan 8.300 nan 0.000 0.419 197 M N 0.012 119.592 119.600 -0.033 0.000 2.790 197 M HA 0.507 4.990 4.480 0.005 0.000 0.272 197 M C -2.061 174.160 176.300 -0.132 0.000 1.168 197 M CA -0.931 54.292 55.300 -0.127 0.000 0.829 197 M CB 1.876 34.276 32.600 -0.334 0.000 1.675 197 M HN -0.014 nan 8.290 nan 0.000 0.505 198 C N 1.592 120.884 119.300 -0.014 0.000 2.319 198 C HA 0.780 5.243 4.460 0.005 0.000 0.323 198 C C -0.577 174.500 174.990 0.145 0.000 1.277 198 C CA -0.334 58.696 59.018 0.020 0.000 1.517 198 C CB 0.968 28.663 27.740 -0.075 0.000 2.206 198 C HN 0.879 nan 8.230 nan 0.000 0.486 199 Q N 1.920 121.710 119.800 -0.017 0.000 2.312 199 Q HA 0.693 5.036 4.340 0.005 0.000 0.263 199 Q C -0.027 175.640 176.000 -0.554 0.000 0.995 199 Q CA -0.071 55.574 55.803 -0.264 0.000 0.853 199 Q CB 1.745 30.264 28.738 -0.366 0.000 1.300 199 Q HN 0.970 nan 8.270 nan 0.000 0.448 200 G N 0.095 108.297 108.800 -0.996 0.000 2.911 200 G HA2 0.582 4.545 3.960 0.005 0.000 0.299 200 G HA3 0.582 4.545 3.960 0.005 0.000 0.299 200 G C 0.136 174.646 174.900 -0.650 0.000 1.283 200 G CA -0.223 44.262 45.100 -1.026 0.000 0.805 200 G HN 1.115 nan 8.290 nan 0.000 0.548 201 G N -0.737 107.926 108.800 -0.227 0.000 2.175 201 G HA2 -0.218 3.746 3.960 0.005 0.000 0.244 201 G HA3 -0.218 3.746 3.960 0.005 0.000 0.244 201 G C 0.218 175.301 174.900 0.304 0.000 0.982 201 G CA 0.704 46.022 45.100 0.363 0.000 0.641 201 G HN 0.904 nan 8.290 nan 0.000 0.527 202 D N 0.978 121.427 120.400 0.082 0.000 2.558 202 D HA 0.405 5.048 4.640 0.005 0.000 0.221 202 D C 1.479 177.628 176.300 -0.252 0.000 1.143 202 D CA -0.832 53.066 54.000 -0.171 0.000 1.010 202 D CB -0.841 39.784 40.800 -0.293 0.000 1.068 202 D HN 0.374 nan 8.370 nan 0.000 0.511 203 F N 0.554 120.456 119.950 -0.080 0.000 2.797 203 F HA 0.156 4.686 4.527 0.005 0.000 0.302 203 F C 1.681 177.285 175.800 -0.326 0.000 1.130 203 F CA 0.271 58.205 58.000 -0.110 0.000 1.387 203 F CB -0.537 38.523 39.000 0.100 0.000 1.107 203 F HN 0.120 nan 8.300 nan 0.000 0.577 204 T N -3.353 110.850 114.554 -0.586 0.000 3.056 204 T HA 0.160 4.513 4.350 0.005 0.000 0.241 204 T C 1.340 175.779 174.700 -0.436 0.000 1.006 204 T CA 0.469 62.334 62.100 -0.391 0.000 1.115 204 T CB -0.295 68.359 68.868 -0.357 0.000 0.939 204 T HN 0.166 nan 8.240 nan 0.000 0.462 205 N N 0.336 118.738 118.700 -0.496 0.000 2.273 205 N HA 0.128 4.872 4.740 0.005 0.000 0.192 205 N C -0.217 175.173 175.510 -0.200 0.000 1.132 205 N CA 0.309 53.196 53.050 -0.272 0.000 0.887 205 N CB 0.048 38.418 38.487 -0.195 0.000 1.048 205 N HN 0.503 nan 8.380 nan 0.000 0.490 206 H N -0.073 118.909 119.070 -0.146 0.000 2.958 206 H HA -0.134 4.425 4.556 0.005 0.000 0.274 206 H C -0.195 174.968 175.328 -0.275 0.000 1.184 206 H CA 1.329 57.292 56.048 -0.143 0.000 1.143 206 H CB -1.942 27.802 29.762 -0.029 0.000 1.297 206 H HN 0.538 nan 8.280 nan 0.000 0.356 207 N N -1.670 116.789 118.700 -0.400 0.000 2.036 207 N HA 0.242 4.985 4.740 0.005 0.000 0.228 207 N C 1.362 176.566 175.510 -0.510 0.000 1.368 207 N CA 0.785 53.598 53.050 -0.396 0.000 0.846 207 N CB 0.671 39.081 38.487 -0.129 0.000 1.145 207 N HN 0.379 nan 8.380 nan 0.000 0.502 208 G N -0.075 108.303 108.800 -0.702 0.000 2.179 208 G HA2 -0.308 3.655 3.960 0.005 0.000 0.220 208 G HA3 -0.308 3.655 3.960 0.005 0.000 0.220 208 G C 0.831 175.656 174.900 -0.125 0.000 0.990 208 G CA 0.713 45.658 45.100 -0.258 0.000 0.646 208 G HN 0.753 nan 8.290 nan 0.000 0.517 209 T N -1.870 112.587 114.554 -0.161 0.000 3.040 209 T HA 0.572 4.925 4.350 0.005 0.000 0.250 209 T C 1.372 175.994 174.700 -0.131 0.000 1.058 209 T CA 1.236 63.270 62.100 -0.109 0.000 0.988 209 T CB 0.994 69.809 68.868 -0.089 0.000 0.993 209 T HN 1.352 nan 8.240 nan 0.000 0.519 210 G N -0.211 108.474 108.800 -0.193 0.000 3.122 210 G HA2 0.664 4.627 3.960 0.005 0.000 0.180 210 G HA3 0.664 4.627 3.960 0.005 0.000 0.180 210 G C 0.196 174.924 174.900 -0.286 0.000 1.279 210 G CA -0.464 44.492 45.100 -0.241 0.000 0.987 210 G HN 1.100 nan 8.290 nan 0.000 0.589 211 G N -1.138 107.379 108.800 -0.472 0.000 2.699 211 G HA2 0.428 4.392 3.960 0.005 0.000 0.686 211 G HA3 0.428 4.392 3.960 0.005 0.000 0.686 211 G C -0.599 174.052 174.900 -0.416 0.000 1.301 211 G CA 0.131 44.844 45.100 -0.645 0.000 0.816 211 G HN 1.452 nan 8.290 nan 0.000 0.595 212 K N -1.365 118.830 120.400 -0.343 0.000 2.562 212 K HA 0.771 5.094 4.320 0.005 0.000 0.267 212 K C 0.073 176.764 176.600 0.152 0.000 0.938 212 K CA -0.298 55.941 56.287 -0.080 0.000 0.840 212 K CB 1.586 33.973 32.500 -0.189 0.000 1.390 212 K HN 1.596 nan 8.250 nan 0.000 0.428 213 S N 1.099 116.919 115.700 0.201 0.000 2.681 213 S HA 0.260 4.733 4.470 0.005 0.000 0.270 213 S C 1.456 176.125 174.600 0.116 0.000 1.209 213 S CA -0.682 57.651 58.200 0.222 0.000 0.988 213 S CB 0.188 63.624 63.200 0.394 0.000 1.006 213 S HN 0.809 nan 8.310 nan 0.000 0.558 214 I N -2.104 118.345 120.570 -0.202 0.000 3.176 214 I HA 0.043 4.216 4.170 0.005 0.000 0.275 214 I C 0.713 176.619 176.117 -0.352 0.000 1.298 214 I CA 0.821 61.935 61.300 -0.309 0.000 1.445 214 I CB -0.580 37.041 38.000 -0.631 0.000 1.075 214 I HN 0.593 nan 8.210 nan 0.000 0.482 215 Y N 2.121 122.412 120.300 -0.015 0.000 2.449 215 Y HA 0.603 5.156 4.550 0.005 0.000 0.254 215 Y C 1.332 177.251 175.900 0.032 0.000 1.140 215 Y CA -0.053 58.029 58.100 -0.029 0.000 1.272 215 Y CB 0.090 38.486 38.460 -0.107 0.000 1.114 215 Y HN 0.356 nan 8.280 nan 0.000 0.525 216 G N -0.275 108.623 108.800 0.163 0.000 2.334 216 G HA2 -0.115 3.848 3.960 0.005 0.000 0.315 216 G HA3 -0.115 3.848 3.960 0.005 0.000 0.315 216 G C 0.251 175.224 174.900 0.121 0.000 1.284 216 G CA -0.629 44.543 45.100 0.119 0.000 0.985 216 G HN -0.047 nan 8.290 nan 0.000 0.504 217 K N -0.039 120.405 120.400 0.072 0.000 2.044 217 K HA -0.077 4.247 4.320 0.005 0.000 0.210 217 K C 0.766 177.432 176.600 0.110 0.000 1.049 217 K CA 1.626 57.943 56.287 0.049 0.000 0.927 217 K CB -0.143 32.365 32.500 0.015 0.000 0.713 217 K HN 0.431 nan 8.250 nan 0.000 0.443 218 K N -0.496 119.995 120.400 0.152 0.000 2.508 218 K HA 0.340 4.663 4.320 0.005 0.000 0.260 218 K C -1.112 175.654 176.600 0.276 0.000 0.949 218 K CA -0.788 55.599 56.287 0.167 0.000 0.834 218 K CB 2.069 34.599 32.500 0.051 0.000 1.365 218 K HN -0.057 nan 8.250 nan 0.000 0.437 219 F N -1.718 118.273 119.950 0.067 0.000 2.613 219 F HA 0.529 5.059 4.527 0.006 0.000 0.314 219 F C -0.705 175.091 175.800 -0.007 0.000 1.075 219 F CA -1.274 56.737 58.000 0.019 0.000 0.945 219 F CB 1.009 40.015 39.000 0.010 0.000 1.310 219 F HN 0.245 nan 8.300 nan 0.000 0.467 220 D N 1.152 121.594 120.400 0.071 0.000 2.382 220 D HA 0.076 4.720 4.640 0.005 0.000 0.240 220 D C -0.622 175.609 176.300 -0.116 0.000 1.146 220 D CA 0.261 54.241 54.000 -0.034 0.000 0.897 220 D CB 0.514 41.315 40.800 0.002 0.000 1.197 220 D HN 0.435 nan 8.370 nan 0.000 0.432 221 D N 1.730 122.048 120.400 -0.137 0.000 2.382 221 D HA -0.033 4.610 4.640 0.005 0.000 0.259 221 D C 1.111 177.267 176.300 -0.239 0.000 1.224 221 D CA 0.279 54.145 54.000 -0.225 0.000 0.894 221 D CB 0.811 41.483 40.800 -0.212 0.000 1.127 221 D HN 0.376 nan 8.370 nan 0.000 0.487 222 E N 1.693 121.770 120.200 -0.205 0.000 2.028 222 E HA -0.165 4.189 4.350 0.005 0.000 0.191 222 E C 0.283 176.753 176.600 -0.217 0.000 0.988 222 E CA 0.990 57.305 56.400 -0.142 0.000 0.799 222 E CB 0.213 29.875 29.700 -0.064 0.000 0.755 222 E HN 0.645 nan 8.360 nan 0.000 0.447 223 N N -2.735 115.741 118.700 -0.373 0.000 3.355 223 N HA 0.084 4.828 4.740 0.005 0.000 0.238 223 N C -1.348 173.799 175.510 -0.605 0.000 1.466 223 N CA -0.636 52.184 53.050 -0.382 0.000 0.882 223 N CB 0.015 38.424 38.487 -0.129 0.000 1.406 223 N HN -0.156 nan 8.380 nan 0.000 0.500 224 F N 0.008 119.984 119.950 0.043 0.000 2.908 224 F HA 0.537 5.067 4.527 0.005 0.000 0.328 224 F C 1.103 176.924 175.800 0.035 0.000 1.211 224 F CA -0.693 57.338 58.000 0.051 0.000 1.291 224 F CB -0.239 38.800 39.000 0.066 0.000 0.962 224 F HN 0.433 nan 8.300 nan 0.000 0.505 225 I N -0.266 120.367 120.570 0.105 0.000 2.179 225 I HA -0.206 3.967 4.170 0.005 0.000 0.242 225 I C 0.921 177.073 176.117 0.059 0.000 1.088 225 I CA 1.116 62.460 61.300 0.073 0.000 1.357 225 I CB -0.113 37.907 38.000 0.033 0.000 1.051 225 I HN -0.009 nan 8.210 nan 0.000 0.409 226 L N 2.274 123.517 121.223 0.034 0.000 2.331 226 L HA 0.160 4.504 4.340 0.005 0.000 0.278 226 L C 0.059 176.913 176.870 -0.026 0.000 1.106 226 L CA -0.127 54.705 54.840 -0.013 0.000 0.824 226 L CB 0.370 42.398 42.059 -0.053 0.000 1.142 226 L HN 0.042 nan 8.230 nan 0.000 0.443 227 K N 1.331 121.709 120.400 -0.038 0.000 2.185 227 K HA 0.351 4.674 4.320 0.005 0.000 0.240 227 K C -0.568 175.965 176.600 -0.113 0.000 0.983 227 K CA -0.915 55.361 56.287 -0.018 0.000 0.873 227 K CB 0.949 33.480 32.500 0.051 0.000 1.118 227 K HN 0.370 nan 8.250 nan 0.000 0.441 228 H N 0.699 119.764 119.070 -0.009 0.000 2.998 228 H HA 0.058 4.618 4.556 0.006 0.000 0.241 228 H C 0.794 176.091 175.328 -0.051 0.000 1.852 228 H CA 0.072 56.093 56.048 -0.045 0.000 1.419 228 H CB -0.450 29.262 29.762 -0.084 0.000 1.793 228 H HN 0.574 nan 8.280 nan 0.000 0.553 229 T N -1.740 112.829 114.554 0.026 0.000 3.081 229 T HA 0.311 4.664 4.350 0.005 0.000 0.255 229 T C 1.131 175.844 174.700 0.021 0.000 1.113 229 T CA 0.288 62.401 62.100 0.022 0.000 1.082 229 T CB 0.524 69.394 68.868 0.005 0.000 0.939 229 T HN 0.555 nan 8.240 nan 0.000 0.506 230 G N 1.351 110.162 108.800 0.020 0.000 2.342 230 G HA2 0.509 4.472 3.960 0.005 0.000 0.297 230 G HA3 0.509 4.472 3.960 0.005 0.000 0.297 230 G C -3.379 171.537 174.900 0.026 0.000 1.313 230 G CA -1.061 44.053 45.100 0.024 0.000 0.830 230 G HN 0.008 nan 8.290 nan 0.000 0.506 231 P HA 0.386 nan 4.420 nan 0.000 0.272 231 P C 0.852 178.154 177.300 0.003 0.000 1.240 231 P CA 1.458 64.577 63.100 0.033 0.000 0.791 231 P CB 1.058 32.779 31.700 0.034 0.000 0.978 232 G N -0.125 108.675 108.800 -0.001 0.000 2.147 232 G HA2 -0.200 3.763 3.960 0.005 0.000 0.244 232 G HA3 -0.200 3.763 3.960 0.005 0.000 0.244 232 G C -0.223 174.631 174.900 -0.077 0.000 1.005 232 G CA -0.137 44.947 45.100 -0.027 0.000 0.713 232 G HN 0.434 nan 8.290 nan 0.000 0.515 233 L N -0.186 120.977 121.223 -0.099 0.000 2.334 233 L HA 0.663 5.006 4.340 0.005 0.000 0.275 233 L C 0.778 177.457 176.870 -0.318 0.000 1.036 233 L CA -1.062 53.655 54.840 -0.206 0.000 0.807 233 L CB 1.605 43.546 42.059 -0.196 0.000 1.231 233 L HN 0.010 nan 8.230 nan 0.000 0.438 234 L N 1.926 122.825 121.223 -0.539 0.000 2.289 234 L HA 0.475 4.818 4.340 0.005 0.000 0.285 234 L C 0.058 176.345 176.870 -0.973 0.000 1.049 234 L CA 0.126 54.465 54.840 -0.835 0.000 0.804 234 L CB 1.702 42.901 42.059 -1.434 0.000 1.195 234 L HN 0.597 nan 8.230 nan 0.000 0.428 235 S N 3.521 118.753 115.700 -0.781 0.000 2.564 235 S HA 0.612 5.085 4.470 0.005 0.000 0.274 235 S C -0.689 173.875 174.600 -0.061 0.000 1.124 235 S CA -0.843 57.057 58.200 -0.500 0.000 0.869 235 S CB 1.470 64.182 63.200 -0.813 0.000 1.105 235 S HN 0.381 nan 8.310 nan 0.000 0.472 236 M N 3.374 123.206 119.600 0.386 0.000 2.162 236 M HA 0.406 4.889 4.480 0.005 0.000 0.356 236 M C 0.584 177.282 176.300 0.662 0.000 1.303 236 M CA -0.357 55.228 55.300 0.476 0.000 1.116 236 M CB 0.364 33.134 32.600 0.283 0.000 1.632 236 M HN 0.812 nan 8.290 nan 0.000 0.469 237 A N 4.708 127.901 122.820 0.623 0.000 2.366 237 A HA 0.556 4.880 4.320 0.005 0.000 0.249 237 A C 0.215 178.027 177.584 0.380 0.000 1.084 237 A CA -0.232 52.142 52.037 0.561 0.000 0.794 237 A CB 0.117 19.329 19.000 0.353 0.000 1.034 237 A HN 0.981 nan 8.150 nan 0.000 0.491 238 N N -2.121 116.766 118.700 0.312 0.000 3.179 238 N HA 0.420 5.163 4.740 0.005 0.000 0.250 238 N C -0.726 174.836 175.510 0.087 0.000 1.507 238 N CA -0.036 53.088 53.050 0.124 0.000 0.883 238 N CB 0.802 39.306 38.487 0.028 0.000 1.435 238 N HN 0.518 nan 8.380 nan 0.000 0.532 239 S N -2.078 113.642 115.700 0.032 0.000 2.809 239 S HA 0.703 5.176 4.470 0.005 0.000 0.248 239 S C 0.494 175.097 174.600 0.004 0.000 1.071 239 S CA -0.062 58.153 58.200 0.025 0.000 1.059 239 S CB -0.879 62.332 63.200 0.018 0.000 0.923 239 S HN 1.508 nan 8.310 nan 0.000 0.516 240 G N 1.350 110.141 108.800 -0.016 0.000 2.354 240 G HA2 0.183 4.146 3.960 0.005 0.000 0.582 240 G HA3 0.183 4.146 3.960 0.005 0.000 0.582 240 G C -3.508 171.379 174.900 -0.022 0.000 1.316 240 G CA -1.080 44.008 45.100 -0.021 0.000 0.995 240 G HN 0.165 nan 8.290 nan 0.000 0.573 241 P HA 0.241 nan 4.420 nan 0.000 0.264 241 P C 0.344 177.647 177.300 0.005 0.000 1.183 241 P CA 0.893 64.008 63.100 0.026 0.000 0.763 241 P CB -0.070 31.651 31.700 0.036 0.000 0.807 242 N N -0.073 118.622 118.700 -0.008 0.000 2.758 242 N HA -0.152 4.591 4.740 0.005 0.000 0.248 242 N C -0.296 175.174 175.510 -0.068 0.000 1.076 242 N CA 0.945 53.966 53.050 -0.048 0.000 0.696 242 N CB -1.857 36.621 38.487 -0.014 0.000 0.979 242 N HN 0.564 nan 8.380 nan 0.000 0.550 243 T N -4.464 110.034 114.554 -0.093 0.000 3.339 243 T HA 0.150 4.503 4.350 0.005 0.000 0.292 243 T C -0.021 174.604 174.700 -0.124 0.000 1.012 243 T CA -0.656 61.398 62.100 -0.076 0.000 0.937 243 T CB 0.171 69.020 68.868 -0.031 0.000 1.164 243 T HN 0.116 nan 8.240 nan 0.000 0.509 244 N N 1.442 119.954 118.700 -0.313 0.000 2.454 244 N HA 0.361 5.104 4.740 0.005 0.000 0.260 244 N C 0.744 176.120 175.510 -0.223 0.000 1.218 244 N CA 0.600 53.380 53.050 -0.449 0.000 0.904 244 N CB 1.582 39.350 38.487 -1.199 0.000 1.065 244 N HN 0.587 nan 8.380 nan 0.000 0.462 245 G N 0.394 109.218 108.800 0.040 0.000 2.844 245 G HA2 0.059 4.022 3.960 0.005 0.000 0.204 245 G HA3 0.059 4.022 3.960 0.005 0.000 0.204 245 G C 0.608 175.703 174.900 0.325 0.000 1.815 245 G CA 0.044 45.264 45.100 0.201 0.000 0.739 245 G HN 0.528 nan 8.290 nan 0.000 0.807 246 S N -0.772 115.092 115.700 0.273 0.000 2.559 246 S HA 0.280 4.754 4.470 0.005 0.000 0.226 246 S C 0.652 175.610 174.600 0.597 0.000 1.030 246 S CA -0.155 58.316 58.200 0.452 0.000 0.956 246 S CB 0.213 63.699 63.200 0.477 0.000 0.900 246 S HN 0.396 nan 8.310 nan 0.000 0.510 247 Q N 1.285 121.314 119.800 0.382 0.000 2.352 247 Q HA 0.526 4.870 4.340 0.005 0.000 0.260 247 Q C -0.786 175.504 176.000 0.483 0.000 0.976 247 Q CA -0.082 55.929 55.803 0.348 0.000 0.881 247 Q CB 0.593 29.449 28.738 0.197 0.000 1.235 247 Q HN 0.667 nan 8.270 nan 0.000 0.419 248 F N -0.155 119.979 119.950 0.306 0.000 2.685 248 F HA 0.770 5.301 4.527 0.008 0.000 0.315 248 F C -1.433 174.564 175.800 0.327 0.000 1.126 248 F CA -1.627 56.583 58.000 0.350 0.000 0.950 248 F CB 1.108 40.374 39.000 0.444 0.000 1.360 248 F HN 0.423 nan 8.300 nan 0.000 0.469 249 F N -0.054 120.011 119.950 0.192 0.000 2.599 249 F HA 0.831 5.362 4.527 0.007 0.000 0.311 249 F C -2.021 173.894 175.800 0.191 0.000 1.076 249 F CA -1.530 56.486 58.000 0.027 0.000 0.937 249 F CB 1.760 40.691 39.000 -0.115 0.000 1.282 249 F HN 0.532 nan 8.300 nan 0.000 0.460 250 L N 2.747 124.144 121.223 0.289 0.000 2.287 250 L HA 0.442 4.785 4.340 0.005 0.000 0.287 250 L C 0.164 177.131 176.870 0.163 0.000 1.022 250 L CA -0.818 54.113 54.840 0.153 0.000 0.814 250 L CB 2.015 44.181 42.059 0.178 0.000 1.217 250 L HN 0.932 nan 8.230 nan 0.000 0.420 251 T N -1.474 113.154 114.554 0.123 0.000 2.918 251 T HA 0.088 4.441 4.350 0.005 0.000 0.302 251 T C 0.643 175.413 174.700 0.117 0.000 1.045 251 T CA -0.681 61.529 62.100 0.184 0.000 1.114 251 T CB 1.040 70.008 68.868 0.166 0.000 0.965 251 T HN 0.684 nan 8.240 nan 0.000 0.540 252 C N 1.667 121.053 119.300 0.144 0.000 3.183 252 C HA 0.473 4.937 4.460 0.005 0.000 0.285 252 C C 0.512 175.572 174.990 0.116 0.000 1.313 252 C CA -0.223 58.860 59.018 0.108 0.000 1.711 252 C CB -1.334 26.467 27.740 0.102 0.000 2.135 252 C HN 1.019 nan 8.230 nan 0.000 0.651 253 D N -0.286 120.195 120.400 0.135 0.000 2.738 253 D HA 0.127 4.770 4.640 0.005 0.000 0.308 253 D C -1.326 175.028 176.300 0.090 0.000 1.311 253 D CA -0.504 53.565 54.000 0.116 0.000 0.799 253 D CB 0.938 41.830 40.800 0.153 0.000 1.332 253 D HN -0.039 nan 8.370 nan 0.000 0.441 254 K N 0.318 120.761 120.400 0.072 0.000 2.447 254 K HA 0.220 4.543 4.320 0.005 0.000 0.281 254 K C -0.075 176.479 176.600 -0.077 0.000 1.031 254 K CA 0.458 56.764 56.287 0.033 0.000 1.019 254 K CB 0.125 32.660 32.500 0.059 0.000 0.918 254 K HN 0.396 nan 8.250 nan 0.000 0.476 255 T N 0.956 115.343 114.554 -0.278 0.000 3.516 255 T HA 0.074 4.427 4.350 0.005 0.000 0.245 255 T C 0.365 174.470 174.700 -0.992 0.000 1.077 255 T CA -0.681 60.776 62.100 -1.073 0.000 1.222 255 T CB 0.122 68.525 68.868 -0.774 0.000 1.045 255 T HN 0.678 nan 8.240 nan 0.000 0.585 256 D N 1.012 121.162 120.400 -0.417 0.000 2.310 256 D HA -0.148 4.496 4.640 0.005 0.000 0.212 256 D C 1.421 177.675 176.300 -0.077 0.000 0.965 256 D CA 0.276 54.205 54.000 -0.119 0.000 0.879 256 D CB -0.569 40.258 40.800 0.045 0.000 0.921 256 D HN 0.851 nan 8.370 nan 0.000 0.510 257 W N 0.782 122.051 121.300 -0.052 0.000 2.611 257 W HA 0.156 4.819 4.660 0.004 0.000 0.251 257 W C 1.252 177.734 176.519 -0.061 0.000 1.265 257 W CA -0.080 57.227 57.345 -0.064 0.000 1.295 257 W CB -0.647 28.754 29.460 -0.098 0.000 1.129 257 W HN -0.109 nan 8.180 nan 0.000 0.630 258 L N 0.911 121.857 121.223 -0.462 0.000 2.585 258 L HA 0.125 4.469 4.340 0.005 0.000 0.226 258 L C 0.288 177.087 176.870 -0.120 0.000 1.113 258 L CA -0.200 54.441 54.840 -0.332 0.000 0.876 258 L CB -0.727 40.884 42.059 -0.747 0.000 1.072 258 L HN -0.243 nan 8.230 nan 0.000 0.468 259 D N 1.389 121.774 120.400 -0.025 0.000 2.493 259 D HA 0.196 4.840 4.640 0.005 0.000 0.240 259 D C 1.317 177.596 176.300 -0.036 0.000 1.142 259 D CA 1.437 55.526 54.000 0.149 0.000 0.872 259 D CB 0.973 41.847 40.800 0.123 0.000 1.173 259 D HN 0.291 nan 8.370 nan 0.000 0.467 260 G N 2.270 110.957 108.800 -0.189 0.000 2.179 260 G HA2 -0.380 3.584 3.960 0.005 0.000 0.260 260 G HA3 -0.380 3.584 3.960 0.005 0.000 0.260 260 G C 1.086 175.288 174.900 -1.163 0.000 0.977 260 G CA 0.648 45.233 45.100 -0.859 0.000 0.641 260 G HN 0.535 nan 8.290 nan 0.000 0.533 261 K N -0.885 119.234 120.400 -0.467 0.000 2.387 261 K HA 0.201 4.524 4.320 0.005 0.000 0.197 261 K C 0.444 176.984 176.600 -0.100 0.000 1.127 261 K CA 0.118 56.249 56.287 -0.261 0.000 0.950 261 K CB 0.483 32.942 32.500 -0.068 0.000 1.017 261 K HN 0.521 nan 8.250 nan 0.000 0.519 262 H N 0.294 119.573 119.070 0.350 0.000 2.572 262 H HA 0.250 4.809 4.556 0.006 0.000 0.359 262 H C -0.927 174.775 175.328 0.624 0.000 1.134 262 H CA -0.793 55.573 56.048 0.531 0.000 1.187 262 H CB 2.336 32.456 29.762 0.596 0.000 1.597 262 H HN -0.236 nan 8.280 nan 0.000 0.524 263 V N 4.090 124.313 119.914 0.515 0.000 2.405 263 V HA 0.021 4.145 4.120 0.005 0.000 0.264 263 V C 0.522 176.769 176.094 0.256 0.000 1.048 263 V CA -0.438 62.026 62.300 0.273 0.000 0.966 263 V CB 0.781 32.630 31.823 0.042 0.000 1.015 263 V HN 0.409 nan 8.190 nan 0.000 0.477 264 V N 6.986 126.953 119.914 0.089 0.000 2.583 264 V HA 0.258 4.381 4.120 0.005 0.000 0.287 264 V C 0.498 176.608 176.094 0.027 0.000 1.051 264 V CA 0.214 62.448 62.300 -0.111 0.000 1.010 264 V CB 0.757 32.378 31.823 -0.336 0.000 0.988 264 V HN 0.945 nan 8.190 nan 0.000 0.478 265 F N 1.468 121.315 119.950 -0.171 0.000 2.960 265 F HA 0.796 5.326 4.527 0.005 0.000 0.345 265 F C 0.364 176.065 175.800 -0.166 0.000 1.147 265 F CA 0.064 57.983 58.000 -0.136 0.000 1.099 265 F CB 0.209 39.152 39.000 -0.095 0.000 1.219 265 F HN 0.635 nan 8.300 nan 0.000 0.525 266 G N 0.787 109.243 108.800 -0.574 0.000 2.430 266 G HA2 0.507 4.470 3.960 0.005 0.000 0.300 266 G HA3 0.507 4.470 3.960 0.005 0.000 0.300 266 G C -2.193 172.473 174.900 -0.391 0.000 1.330 266 G CA -0.450 44.383 45.100 -0.444 0.000 0.813 266 G HN 0.458 nan 8.290 nan 0.000 0.487 267 E N -1.332 118.714 120.200 -0.258 0.000 2.392 267 E HA 0.577 4.931 4.350 0.005 0.000 0.279 267 E C -1.406 175.126 176.600 -0.114 0.000 0.964 267 E CA -0.985 55.308 56.400 -0.179 0.000 0.777 267 E CB 2.184 31.811 29.700 -0.122 0.000 1.249 267 E HN 0.388 nan 8.360 nan 0.000 0.449 268 V N 2.432 122.298 119.914 -0.080 0.000 2.508 268 V HA 0.083 4.206 4.120 0.005 0.000 0.281 268 V C 1.148 177.234 176.094 -0.015 0.000 1.041 268 V CA 0.882 63.166 62.300 -0.027 0.000 1.016 268 V CB 0.838 32.654 31.823 -0.012 0.000 0.984 268 V HN 0.995 nan 8.190 nan 0.000 0.478 269 T N 0.825 115.382 114.554 0.007 0.000 3.000 269 T HA 0.277 4.630 4.350 0.005 0.000 0.248 269 T C 0.368 175.072 174.700 0.006 0.000 1.034 269 T CA -0.074 62.026 62.100 0.001 0.000 1.060 269 T CB 0.518 69.387 68.868 0.000 0.000 0.983 269 T HN 0.556 nan 8.240 nan 0.000 0.482 270 E N 0.088 120.303 120.200 0.026 0.000 2.356 270 E HA 0.527 4.880 4.350 0.005 0.000 0.275 270 E C 0.177 176.802 176.600 0.042 0.000 0.904 270 E CA -0.313 56.102 56.400 0.026 0.000 0.757 270 E CB 1.649 31.365 29.700 0.026 0.000 1.232 270 E HN 0.338 nan 8.360 nan 0.000 0.442 271 G N 1.283 110.101 108.800 0.031 0.000 2.132 271 G HA2 -0.279 3.684 3.960 0.005 0.000 0.228 271 G HA3 -0.279 3.684 3.960 0.005 0.000 0.228 271 G C 0.682 175.595 174.900 0.021 0.000 1.000 271 G CA 0.371 45.491 45.100 0.033 0.000 0.693 271 G HN 0.451 nan 8.290 nan 0.000 0.515 272 L N 1.446 122.676 121.223 0.013 0.000 2.129 272 L HA -0.044 4.299 4.340 0.005 0.000 0.212 272 L C 2.662 179.532 176.870 0.000 0.000 1.087 272 L CA 3.119 57.961 54.840 0.004 0.000 0.757 272 L CB -0.291 41.769 42.059 0.003 0.000 0.896 272 L HN 0.549 nan 8.230 nan 0.000 0.434 273 D N -1.422 118.980 120.400 0.003 0.000 2.144 273 D HA -0.178 4.466 4.640 0.005 0.000 0.199 273 D C 1.978 178.274 176.300 -0.006 0.000 0.984 273 D CA 1.642 55.642 54.000 -0.000 0.000 0.834 273 D CB -0.759 40.043 40.800 0.003 0.000 0.955 273 D HN 0.339 nan 8.370 nan 0.000 0.465 274 V N 0.952 120.864 119.914 -0.003 0.000 2.358 274 V HA -0.196 3.927 4.120 0.005 0.000 0.246 274 V C 2.632 178.698 176.094 -0.045 0.000 1.047 274 V CA 1.085 63.378 62.300 -0.012 0.000 1.035 274 V CB -0.658 31.169 31.823 0.008 0.000 0.658 274 V HN 0.132 nan 8.190 nan 0.000 0.452 275 L N 0.421 121.618 121.223 -0.044 0.000 2.079 275 L HA -0.132 4.211 4.340 0.005 0.000 0.210 275 L C 2.581 179.409 176.870 -0.069 0.000 1.081 275 L CA 1.912 56.706 54.840 -0.077 0.000 0.752 275 L CB -0.733 41.301 42.059 -0.042 0.000 0.896 275 L HN 0.152 nan 8.230 nan 0.000 0.433 276 R N -0.319 120.159 120.500 -0.036 0.000 2.120 276 R HA -0.116 4.228 4.340 0.005 0.000 0.234 276 R C 2.171 178.453 176.300 -0.031 0.000 1.123 276 R CA 1.411 57.496 56.100 -0.024 0.000 0.975 276 R CB -0.754 29.541 30.300 -0.009 0.000 0.866 276 R HN 0.620 nan 8.270 nan 0.000 0.446 277 Q N 0.084 119.862 119.800 -0.036 0.000 2.119 277 Q HA -0.033 4.310 4.340 0.005 0.000 0.201 277 Q C 2.215 178.181 176.000 -0.057 0.000 0.972 277 Q CA 1.064 56.846 55.803 -0.035 0.000 0.847 277 Q CB -0.107 28.616 28.738 -0.026 0.000 0.903 277 Q HN 0.327 nan 8.270 nan 0.000 0.433 278 I N 0.701 121.209 120.570 -0.103 0.000 2.142 278 I HA -0.284 3.890 4.170 0.005 0.000 0.240 278 I C 2.471 178.523 176.117 -0.108 0.000 1.078 278 I CA 1.270 62.476 61.300 -0.157 0.000 1.343 278 I CB -0.374 37.422 38.000 -0.340 0.000 1.046 278 I HN 0.289 nan 8.210 nan 0.000 0.405 279 E N 1.381 121.529 120.200 -0.087 0.000 2.130 279 E HA -0.267 4.086 4.350 0.005 0.000 0.196 279 E C 2.186 178.774 176.600 -0.021 0.000 0.998 279 E CA 1.327 57.701 56.400 -0.043 0.000 0.806 279 E CB -0.034 29.654 29.700 -0.019 0.000 0.738 279 E HN 0.507 nan 8.360 nan 0.000 0.459 280 A N 0.504 123.312 122.820 -0.021 0.000 2.125 280 A HA -0.152 4.171 4.320 0.005 0.000 0.219 280 A C 1.837 179.418 177.584 -0.006 0.000 1.156 280 A CA 0.987 53.019 52.037 -0.009 0.000 0.671 280 A CB -0.117 18.878 19.000 -0.008 0.000 0.794 280 A HN 0.224 nan 8.150 nan 0.000 0.459 281 Q N -0.150 119.642 119.800 -0.013 0.000 2.360 281 Q HA 0.123 4.466 4.340 0.005 0.000 0.202 281 Q C 0.955 176.956 176.000 0.001 0.000 0.915 281 Q CA 0.513 56.314 55.803 -0.004 0.000 0.943 281 Q CB -0.173 28.562 28.738 -0.004 0.000 1.064 281 Q HN 0.558 nan 8.270 nan 0.000 0.511 282 G N 0.994 109.793 108.800 -0.001 0.000 2.599 282 G HA2 0.374 4.337 3.960 0.005 0.000 0.264 282 G HA3 0.374 4.337 3.960 0.005 0.000 0.264 282 G C -0.244 174.664 174.900 0.014 0.000 1.200 282 G CA -0.066 45.037 45.100 0.005 0.000 0.896 282 G HN 0.218 nan 8.290 nan 0.000 0.536 283 S N -0.875 114.835 115.700 0.018 0.000 2.627 283 S HA 0.433 4.906 4.470 0.005 0.000 0.283 283 S C 0.696 175.314 174.600 0.030 0.000 1.127 283 S CA -0.920 57.293 58.200 0.022 0.000 0.863 283 S CB 2.305 65.517 63.200 0.019 0.000 1.121 283 S HN 0.514 nan 8.310 nan 0.000 0.479 284 K N 0.466 120.884 120.400 0.030 0.000 2.103 284 K HA -0.141 4.182 4.320 0.005 0.000 0.207 284 K C 0.922 177.546 176.600 0.039 0.000 1.048 284 K CA 1.995 58.304 56.287 0.037 0.000 0.930 284 K CB -0.324 32.190 32.500 0.023 0.000 0.716 284 K HN 0.814 nan 8.250 nan 0.000 0.444 285 D N -1.357 119.060 120.400 0.029 0.000 2.328 285 D HA 0.029 4.672 4.640 0.005 0.000 0.226 285 D C 1.014 177.329 176.300 0.026 0.000 1.066 285 D CA 0.732 54.749 54.000 0.028 0.000 0.861 285 D CB 0.308 41.121 40.800 0.022 0.000 0.912 285 D HN 0.273 nan 8.370 nan 0.000 0.521 286 G N 0.538 109.351 108.800 0.022 0.000 2.199 286 G HA2 -0.347 3.616 3.960 0.005 0.000 0.254 286 G HA3 -0.347 3.616 3.960 0.005 0.000 0.254 286 G C 0.262 175.169 174.900 0.011 0.000 0.982 286 G CA 0.205 45.307 45.100 0.003 0.000 0.632 286 G HN 0.617 nan 8.290 nan 0.000 0.529 287 K N 1.758 122.173 120.400 0.023 0.000 2.383 287 K HA 0.418 4.742 4.320 0.005 0.000 0.286 287 K C -2.252 174.366 176.600 0.029 0.000 1.051 287 K CA -1.585 54.721 56.287 0.032 0.000 0.974 287 K CB 0.625 33.144 32.500 0.032 0.000 0.968 287 K HN 0.058 nan 8.250 nan 0.000 0.475 288 P HA 0.011 nan 4.420 nan 0.000 0.267 288 P C -0.454 176.865 177.300 0.032 0.000 1.205 288 P CA 0.019 63.140 63.100 0.035 0.000 0.765 288 P CB 0.766 32.499 31.700 0.055 0.000 0.828 289 K N 1.343 121.757 120.400 0.024 0.000 2.217 289 K HA -0.054 4.269 4.320 0.005 0.000 0.202 289 K C 0.653 177.267 176.600 0.023 0.000 1.051 289 K CA 1.113 57.413 56.287 0.021 0.000 0.952 289 K CB 0.148 32.657 32.500 0.015 0.000 0.736 289 K HN 0.585 nan 8.250 nan 0.000 0.453 290 Q N 0.563 120.379 119.800 0.026 0.000 2.421 290 Q HA 0.169 4.512 4.340 0.005 0.000 0.280 290 Q C -1.419 174.606 176.000 0.042 0.000 1.085 290 Q CA -0.903 54.917 55.803 0.029 0.000 0.807 290 Q CB 2.313 31.065 28.738 0.024 0.000 1.405 290 Q HN 0.057 nan 8.270 nan 0.000 0.419 291 K N -0.179 120.250 120.400 0.047 0.000 2.489 291 K HA 0.248 4.571 4.320 0.005 0.000 0.278 291 K C -0.722 175.925 176.600 0.078 0.000 1.000 291 K CA -0.114 56.212 56.287 0.066 0.000 1.012 291 K CB 0.350 32.884 32.500 0.057 0.000 0.903 291 K HN 0.163 nan 8.250 nan 0.000 0.485 292 V N 5.189 125.174 119.914 0.118 0.000 2.376 292 V HA 0.312 4.435 4.120 0.005 0.000 0.287 292 V C -0.462 175.773 176.094 0.234 0.000 1.015 292 V CA -0.898 61.489 62.300 0.145 0.000 0.834 292 V CB 0.967 32.862 31.823 0.121 0.000 1.001 292 V HN 0.701 nan 8.190 nan 0.000 0.428 293 I N 5.210 125.898 120.570 0.196 0.000 2.530 293 I HA 0.475 4.648 4.170 0.005 0.000 0.297 293 I C 0.102 176.356 176.117 0.228 0.000 1.011 293 I CA -0.875 60.546 61.300 0.202 0.000 1.107 293 I CB 2.312 40.391 38.000 0.132 0.000 1.285 293 I HN 0.453 nan 8.210 nan 0.000 0.436 294 I N 4.898 125.616 120.570 0.246 0.000 2.293 294 I HA 0.113 4.286 4.170 0.005 0.000 0.299 294 I C 1.502 177.719 176.117 0.167 0.000 1.153 294 I CA -0.019 61.421 61.300 0.233 0.000 1.302 294 I CB 0.874 39.017 38.000 0.239 0.000 1.460 294 I HN 0.740 nan 8.210 nan 0.000 0.552 295 A N 4.280 127.185 122.820 0.142 0.000 1.969 295 A HA -0.097 4.226 4.320 0.005 0.000 0.218 295 A C 0.768 178.405 177.584 0.088 0.000 1.169 295 A CA 1.393 53.492 52.037 0.103 0.000 0.635 295 A CB -0.087 18.967 19.000 0.090 0.000 0.810 295 A HN 0.661 nan 8.150 nan 0.000 0.445 296 D N -3.351 117.115 120.400 0.111 0.000 2.623 296 D HA 0.518 5.161 4.640 0.005 0.000 0.241 296 D C -1.197 175.157 176.300 0.089 0.000 1.241 296 D CA 0.239 54.295 54.000 0.094 0.000 0.788 296 D CB 1.788 42.669 40.800 0.134 0.000 1.413 296 D HN 0.523 nan 8.370 nan 0.000 0.429 297 C N 0.103 119.369 119.300 -0.057 0.000 3.306 297 C HA 1.113 5.576 4.460 0.005 0.000 0.335 297 C C 0.109 174.672 174.990 -0.713 0.000 1.382 297 C CA 0.008 58.792 59.018 -0.390 0.000 1.254 297 C CB 1.157 28.805 27.740 -0.153 0.000 1.555 297 C HN 0.887 nan 8.230 nan 0.000 0.463 298 G N 0.020 108.083 108.800 -1.229 0.000 2.325 298 G HA2 0.522 4.485 3.960 0.005 0.000 0.295 298 G HA3 0.522 4.485 3.960 0.005 0.000 0.295 298 G C -2.317 172.171 174.900 -0.688 0.000 1.274 298 G CA -0.221 44.391 45.100 -0.813 0.000 0.857 298 G HN 1.132 nan 8.290 nan 0.000 0.499 299 E N -0.937 119.105 120.200 -0.262 0.000 2.227 299 E HA 0.601 4.954 4.350 0.005 0.000 0.268 299 E C -1.289 175.292 176.600 -0.032 0.000 0.907 299 E CA -0.827 55.512 56.400 -0.102 0.000 0.786 299 E CB 1.594 31.274 29.700 -0.033 0.000 1.191 299 E HN 0.383 nan 8.360 nan 0.000 0.411 300 Y N 2.306 122.718 120.300 0.186 0.000 2.504 300 Y HA 0.424 4.977 4.550 0.005 0.000 0.351 300 Y C 0.171 176.116 175.900 0.075 0.000 0.988 300 Y CA -0.076 58.102 58.100 0.130 0.000 1.239 300 Y CB 0.788 39.312 38.460 0.107 0.000 1.128 300 Y HN 0.179 nan 8.280 nan 0.000 0.525 301 V N 0.000 120.018 119.914 0.173 0.000 2.409 301 V HA 0.000 4.123 4.120 0.005 0.000 0.244 301 V CA 0.000 62.362 62.300 0.104 0.000 1.235 301 V CB 0.000 31.863 31.823 0.066 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556