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 1ibc_1_A DATA FIRST_RESID 131 DATA SEQUENCE GNVKLCSLEE AQRIWKQKSA EIYPIMDKSS RTRLALIICN EEFDSIPRRT DATA SEQUENCE GAEVDITGMT MLLQNLGYSV DVKKNLTASD MTTELEAFAH RPEHKTSDST DATA SEQUENCE FLVFMSHGIR EGICGKKHSE QVPDILQLNA IFNMLNTKNC PSLKDKPKVI DATA SEQUENCE IIQACRGDSP GVVWFKD 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 131 G C 0.000 174.895 174.900 -0.009 0.000 0.946 131 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 132 N N 0.514 119.208 118.700 -0.010 0.000 2.550 132 N HA 0.080 4.820 4.740 0.000 0.000 0.186 132 N C 0.671 176.177 175.510 -0.007 0.000 1.110 132 N CA 0.305 53.350 53.050 -0.008 0.000 0.912 132 N CB 0.150 38.631 38.487 -0.010 0.000 0.968 132 N HN 0.179 nan 8.380 nan 0.000 0.448 133 V N 1.361 121.270 119.914 -0.008 0.000 2.530 133 V HA 0.075 4.195 4.120 0.000 0.000 0.282 133 V C 0.803 176.897 176.094 -0.001 0.000 1.048 133 V CA -0.798 61.499 62.300 -0.005 0.000 0.997 133 V CB 1.251 33.071 31.823 -0.007 0.000 0.987 133 V HN 0.014 nan 8.190 nan 0.000 0.477 134 K N 5.052 125.454 120.400 0.003 0.000 2.382 134 K HA 0.243 4.563 4.320 0.000 0.000 0.286 134 K C -0.349 176.255 176.600 0.006 0.000 1.062 134 K CA -0.228 56.062 56.287 0.005 0.000 1.000 134 K CB 0.032 32.537 32.500 0.008 0.000 0.954 134 K HN 0.537 nan 8.250 nan 0.000 0.470 135 L N 3.664 124.889 121.223 0.004 0.000 2.461 135 L HA 0.048 4.388 4.340 0.000 0.000 0.272 135 L C 0.450 177.323 176.870 0.006 0.000 1.197 135 L CA -0.656 54.185 54.840 0.003 0.000 0.836 135 L CB 0.644 42.703 42.059 -0.001 0.000 1.105 135 L HN 0.685 nan 8.230 nan 0.000 0.477 136 C N 3.112 122.415 119.300 0.005 0.000 2.303 136 C HA 0.382 4.842 4.460 0.000 0.000 0.341 136 C C 0.902 175.895 174.990 0.005 0.000 1.244 136 C CA -0.985 58.038 59.018 0.008 0.000 1.765 136 C CB -0.521 27.223 27.740 0.007 0.000 2.379 136 C HN 0.846 nan 8.230 nan 0.000 0.530 137 S N 7.437 123.143 115.700 0.010 0.000 2.549 137 S HA 0.204 4.674 4.470 0.000 0.000 0.279 137 S C 1.306 175.913 174.600 0.012 0.000 1.321 137 S CA -0.762 57.444 58.200 0.010 0.000 1.054 137 S CB 0.732 63.939 63.200 0.013 0.000 0.899 137 S HN 0.742 nan 8.310 nan 0.000 0.497 138 L N 2.119 123.347 121.223 0.009 0.000 2.034 138 L HA -0.212 4.128 4.340 0.000 0.000 0.217 138 L C 2.573 179.459 176.870 0.028 0.000 1.077 138 L CA 2.161 57.008 54.840 0.012 0.000 0.769 138 L CB -1.835 40.230 42.059 0.010 0.000 0.890 138 L HN 0.841 nan 8.230 nan 0.000 0.435 139 E N -0.422 119.795 120.200 0.028 0.000 2.023 139 E HA -0.276 4.074 4.350 0.000 0.000 0.196 139 E C 2.074 178.700 176.600 0.044 0.000 1.003 139 E CA 1.431 57.852 56.400 0.035 0.000 0.809 139 E CB -0.192 29.524 29.700 0.027 0.000 0.755 139 E HN 0.509 nan 8.360 nan 0.000 0.449 140 E N 0.483 120.706 120.200 0.039 0.000 2.153 140 E HA -0.179 4.171 4.350 0.000 0.000 0.194 140 E C 2.012 178.649 176.600 0.062 0.000 0.988 140 E CA 0.761 57.188 56.400 0.046 0.000 0.811 140 E CB -0.023 29.698 29.700 0.036 0.000 0.746 140 E HN 0.245 nan 8.360 nan 0.000 0.466 141 A N 0.844 123.696 122.820 0.053 0.000 1.902 141 A HA -0.232 4.089 4.320 0.000 0.000 0.217 141 A C 2.054 179.713 177.584 0.125 0.000 1.181 141 A CA 1.497 53.568 52.037 0.058 0.000 0.623 141 A CB -0.439 18.567 19.000 0.010 0.000 0.818 141 A HN 0.304 nan 8.150 nan 0.000 0.443 142 Q N -0.986 118.893 119.800 0.132 0.000 2.230 142 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 142 Q C 2.308 178.420 176.000 0.187 0.000 0.963 142 Q CA 0.916 56.847 55.803 0.214 0.000 0.866 142 Q CB -0.083 28.749 28.738 0.156 0.000 0.931 142 Q HN 0.623 nan 8.270 nan 0.000 0.452 143 R N 0.251 120.823 120.500 0.120 0.000 2.075 143 R HA -0.077 4.264 4.340 0.000 0.000 0.232 143 R C 2.196 178.557 176.300 0.102 0.000 1.126 143 R CA 1.091 57.242 56.100 0.086 0.000 0.963 143 R CB -0.186 30.150 30.300 0.061 0.000 0.858 143 R HN 0.246 nan 8.270 nan 0.000 0.435 144 I N -0.587 120.063 120.570 0.133 0.000 2.202 144 I HA -0.288 3.882 4.170 0.000 0.000 0.242 144 I C 2.296 178.557 176.117 0.240 0.000 1.091 144 I CA 1.131 62.521 61.300 0.151 0.000 1.368 144 I CB -0.326 37.761 38.000 0.144 0.000 1.058 144 I HN 0.397 nan 8.210 nan 0.000 0.410 145 W N 2.485 123.793 121.300 0.014 0.000 2.392 145 W HA -0.229 4.431 4.660 0.000 0.000 0.279 145 W C 2.475 178.999 176.519 0.008 0.000 1.225 145 W CA 1.053 58.406 57.345 0.013 0.000 1.233 145 W CB 0.203 29.671 29.460 0.014 0.000 1.122 145 W HN 0.124 nan 8.180 nan 0.000 0.561 146 K N 0.356 120.776 120.400 0.033 0.000 2.044 146 K HA -0.160 4.160 4.320 0.000 0.000 0.204 146 K C 2.096 178.643 176.600 -0.090 0.000 1.045 146 K CA 1.097 57.329 56.287 -0.090 0.000 0.951 146 K CB -0.469 32.018 32.500 -0.022 0.000 0.738 146 K HN 0.076 nan 8.250 nan 0.000 0.443 147 Q N 0.537 120.322 119.800 -0.025 0.000 2.118 147 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 147 Q C 0.282 176.254 176.000 -0.047 0.000 0.998 147 Q CA 2.174 57.963 55.803 -0.023 0.000 0.872 147 Q CB -0.060 28.683 28.738 0.009 0.000 0.925 147 Q HN 0.322 nan 8.270 nan 0.000 0.414 148 K N -1.530 118.838 120.400 -0.054 0.000 3.439 148 K HA 0.302 4.622 4.320 0.000 0.000 0.170 148 K C 0.359 176.891 176.600 -0.114 0.000 1.035 148 K CA 0.064 56.308 56.287 -0.071 0.000 0.794 148 K CB 0.572 33.055 32.500 -0.029 0.000 0.795 148 K HN -0.136 nan 8.250 nan 0.000 0.519 149 S N 1.337 116.873 115.700 -0.274 0.000 2.381 149 S HA -0.290 4.180 4.470 0.000 0.000 0.230 149 S C 2.027 176.442 174.600 -0.309 0.000 1.052 149 S CA 2.124 59.985 58.200 -0.565 0.000 1.068 149 S CB -0.225 62.401 63.200 -0.956 0.000 0.918 149 S HN 0.652 nan 8.310 nan 0.000 0.448 150 A N 0.340 123.033 122.820 -0.212 0.000 2.076 150 A HA -0.046 4.274 4.320 0.000 0.000 0.220 150 A C 1.502 179.041 177.584 -0.075 0.000 1.160 150 A CA 1.434 53.399 52.037 -0.120 0.000 0.653 150 A CB -0.319 18.620 19.000 -0.101 0.000 0.801 150 A HN 0.752 nan 8.150 nan 0.000 0.455 151 E N -0.316 119.844 120.200 -0.067 0.000 2.939 151 E HA 0.279 4.629 4.350 0.000 0.000 0.215 151 E C -1.086 175.477 176.600 -0.061 0.000 1.025 151 E CA -0.295 56.060 56.400 -0.075 0.000 1.259 151 E CB 0.465 30.123 29.700 -0.069 0.000 1.228 151 E HN 0.351 nan 8.360 nan 0.000 0.443 152 I N 0.859 121.440 120.570 0.019 0.000 2.569 152 I HA 0.255 4.425 4.170 0.000 0.000 0.296 152 I C -0.201 175.985 176.117 0.116 0.000 1.028 152 I CA -1.053 60.319 61.300 0.120 0.000 1.082 152 I CB 0.901 39.142 38.000 0.402 0.000 1.264 152 I HN 0.044 nan 8.210 nan 0.000 0.429 153 Y N 6.041 126.421 120.300 0.133 0.000 2.465 153 Y HA 0.169 4.720 4.550 0.000 0.000 0.331 153 Y C -1.419 174.536 175.900 0.092 0.000 1.102 153 Y CA -1.378 56.780 58.100 0.098 0.000 1.358 153 Y CB -0.112 38.388 38.460 0.067 0.000 1.213 153 Y HN 0.315 nan 8.280 nan 0.000 0.525 154 P HA 0.036 nan 4.420 nan 0.000 0.268 154 P C -0.568 176.763 177.300 0.051 0.000 1.205 154 P CA 0.144 63.328 63.100 0.141 0.000 0.771 154 P CB 1.071 32.860 31.700 0.148 0.000 0.858 155 I N 3.079 123.611 120.570 -0.064 0.000 2.437 155 I HA 0.352 4.522 4.170 0.000 0.000 0.298 155 I C 0.812 176.883 176.117 -0.076 0.000 0.984 155 I CA -1.090 60.160 61.300 -0.083 0.000 1.214 155 I CB 1.279 39.185 38.000 -0.157 0.000 1.365 155 I HN 0.431 nan 8.210 nan 0.000 0.469 156 M N 3.627 123.191 119.600 -0.059 0.000 2.277 156 M HA 0.164 4.644 4.480 0.000 0.000 0.350 156 M C -0.181 176.079 176.300 -0.067 0.000 1.180 156 M CA -0.501 54.768 55.300 -0.051 0.000 1.103 156 M CB 0.808 33.383 32.600 -0.042 0.000 1.577 156 M HN 0.491 nan 8.290 nan 0.000 0.459 157 D N 2.619 122.985 120.400 -0.056 0.000 2.571 157 D HA -0.091 4.549 4.640 0.000 0.000 0.231 157 D C 0.893 177.157 176.300 -0.060 0.000 1.133 157 D CA 0.850 54.816 54.000 -0.057 0.000 0.862 157 D CB 0.813 41.589 40.800 -0.040 0.000 1.179 157 D HN 0.596 nan 8.370 nan 0.000 0.474 158 K N 1.571 121.933 120.400 -0.064 0.000 2.152 158 K HA -0.160 4.161 4.320 0.000 0.000 0.206 158 K C 1.616 178.184 176.600 -0.055 0.000 1.048 158 K CA 1.294 57.542 56.287 -0.065 0.000 0.933 158 K CB 0.096 32.560 32.500 -0.059 0.000 0.721 158 K HN 0.408 nan 8.250 nan 0.000 0.447 159 S N -0.021 115.652 115.700 -0.044 0.000 2.387 159 S HA -0.090 4.380 4.470 0.000 0.000 0.226 159 S C 1.879 176.457 174.600 -0.037 0.000 1.026 159 S CA 1.492 59.670 58.200 -0.037 0.000 0.972 159 S CB 0.034 63.217 63.200 -0.029 0.000 0.814 159 S HN 0.476 nan 8.310 nan 0.000 0.477 160 S N 1.608 117.285 115.700 -0.038 0.000 2.483 160 S HA 0.109 4.579 4.470 0.000 0.000 0.221 160 S C 0.802 175.377 174.600 -0.042 0.000 1.030 160 S CA -0.544 57.635 58.200 -0.035 0.000 0.925 160 S CB -0.342 62.841 63.200 -0.028 0.000 0.795 160 S HN 0.602 nan 8.310 nan 0.000 0.511 161 R N 2.429 122.897 120.500 -0.052 0.000 2.643 161 R HA 0.304 4.644 4.340 0.000 0.000 0.270 161 R C -1.022 175.235 176.300 -0.071 0.000 1.061 161 R CA 0.388 56.451 56.100 -0.062 0.000 1.107 161 R CB -0.305 29.947 30.300 -0.080 0.000 0.999 161 R HN 0.141 nan 8.270 nan 0.000 0.460 162 T N 1.306 115.820 114.554 -0.066 0.000 3.064 162 T HA 0.337 4.688 4.350 0.000 0.000 0.367 162 T C -0.217 174.443 174.700 -0.066 0.000 1.202 162 T CA -0.970 61.089 62.100 -0.068 0.000 1.133 162 T CB 0.535 69.366 68.868 -0.062 0.000 1.074 162 T HN 0.548 nan 8.240 nan 0.000 0.519 163 R N 2.017 122.452 120.500 -0.108 0.000 2.390 163 R HA 0.523 4.863 4.340 0.000 0.000 0.291 163 R C -0.465 175.881 176.300 0.077 0.000 1.070 163 R CA -0.779 55.258 56.100 -0.104 0.000 1.014 163 R CB 0.685 30.663 30.300 -0.536 0.000 1.007 163 R HN 0.374 nan 8.270 nan 0.000 0.466 164 L N 1.572 122.960 121.223 0.276 0.000 2.342 164 L HA 0.743 5.083 4.340 0.000 0.000 0.271 164 L C -0.637 176.620 176.870 0.646 0.000 1.008 164 L CA -0.458 54.609 54.840 0.378 0.000 0.818 164 L CB 1.915 44.077 42.059 0.172 0.000 1.296 164 L HN 0.816 nan 8.230 nan 0.000 0.427 165 A N 3.362 126.479 122.820 0.496 0.000 2.520 165 A HA 0.728 5.048 4.320 0.000 0.000 0.298 165 A C -1.968 175.620 177.584 0.006 0.000 1.051 165 A CA -0.448 51.744 52.037 0.259 0.000 0.690 165 A CB 2.053 21.097 19.000 0.074 0.000 1.281 165 A HN 0.500 nan 8.150 nan 0.000 0.402 166 L N 2.200 123.225 121.223 -0.331 0.000 2.381 166 L HA 0.765 5.105 4.340 0.000 0.000 0.274 166 L C -1.378 175.238 176.870 -0.424 0.000 0.988 166 L CA -0.273 54.261 54.840 -0.509 0.000 0.824 166 L CB 1.348 42.758 42.059 -1.082 0.000 1.263 166 L HN 0.616 nan 8.230 nan 0.000 0.410 167 I N 6.364 126.741 120.570 -0.322 0.000 2.389 167 I HA 0.420 4.590 4.170 0.000 0.000 0.288 167 I C -0.776 175.157 176.117 -0.307 0.000 0.999 167 I CA -0.402 60.721 61.300 -0.295 0.000 1.129 167 I CB 1.613 39.506 38.000 -0.178 0.000 1.288 167 I HN 0.503 nan 8.210 nan 0.000 0.444 168 I N 6.331 126.661 120.570 -0.399 0.000 2.382 168 I HA 0.326 4.496 4.170 0.000 0.000 0.286 168 I C -0.599 175.415 176.117 -0.171 0.000 1.002 168 I CA -0.438 60.677 61.300 -0.309 0.000 1.135 168 I CB 1.741 39.484 38.000 -0.429 0.000 1.288 168 I HN 0.534 nan 8.210 nan 0.000 0.448 169 C N 6.232 125.469 119.300 -0.106 0.000 2.441 169 C HA 0.565 5.026 4.460 0.000 0.000 0.318 169 C C -0.876 174.087 174.990 -0.046 0.000 1.222 169 C CA -0.466 58.522 59.018 -0.051 0.000 1.474 169 C CB 0.871 28.581 27.740 -0.050 0.000 2.125 169 C HN 0.725 nan 8.230 nan 0.000 0.479 170 N N 3.503 122.201 118.700 -0.005 0.000 2.518 170 N HA 0.313 5.053 4.740 0.000 0.000 0.254 170 N C 0.262 175.815 175.510 0.072 0.000 0.979 170 N CA -0.213 52.788 53.050 -0.082 0.000 0.930 170 N CB 1.675 40.057 38.487 -0.174 0.000 1.152 170 N HN 0.887 nan 8.380 nan 0.000 0.505 171 E N 1.006 121.214 120.200 0.013 0.000 2.206 171 E HA 0.067 4.417 4.350 0.000 0.000 0.195 171 E C -0.492 176.220 176.600 0.188 0.000 0.935 171 E CA 0.438 56.913 56.400 0.124 0.000 0.875 171 E CB 0.444 30.174 29.700 0.050 0.000 0.841 171 E HN 0.373 nan 8.360 nan 0.000 0.477 172 E N 0.493 120.694 120.200 0.001 0.000 2.200 172 E HA 0.268 4.619 4.350 0.000 0.000 0.283 172 E C -1.091 175.431 176.600 -0.130 0.000 1.015 172 E CA -0.114 56.301 56.400 0.024 0.000 0.819 172 E CB 0.942 30.625 29.700 -0.029 0.000 1.081 172 E HN 0.055 nan 8.360 nan 0.000 0.397 173 F N 0.719 120.709 119.950 0.067 0.000 2.563 173 F HA 0.218 4.745 4.527 0.000 0.000 0.316 173 F C 1.212 177.040 175.800 0.046 0.000 1.076 173 F CA -0.817 57.226 58.000 0.072 0.000 0.921 173 F CB 1.647 40.710 39.000 0.105 0.000 1.209 173 F HN 0.190 nan 8.300 nan 0.000 0.462 174 D N -0.043 120.484 120.400 0.213 0.000 2.234 174 D HA -0.007 4.633 4.640 0.000 0.000 0.205 174 D C 0.718 177.080 176.300 0.103 0.000 0.962 174 D CA 1.111 55.183 54.000 0.119 0.000 0.855 174 D CB 0.175 41.020 40.800 0.076 0.000 0.951 174 D HN 0.295 nan 8.370 nan 0.000 0.500 175 S N -0.385 115.389 115.700 0.124 0.000 3.025 175 S HA 0.346 4.817 4.470 0.000 0.000 0.251 175 S C 0.218 174.825 174.600 0.012 0.000 0.954 175 S CA -0.387 57.842 58.200 0.049 0.000 1.092 175 S CB 1.096 64.301 63.200 0.009 0.000 1.079 175 S HN 0.050 nan 8.310 nan 0.000 0.543 176 I N 2.251 122.836 120.570 0.025 0.000 2.827 176 I HA 0.382 4.553 4.170 0.000 0.000 0.298 176 I C -2.579 173.489 176.117 -0.082 0.000 1.235 176 I CA -2.555 58.662 61.300 -0.139 0.000 1.021 176 I CB 2.512 40.275 38.000 -0.396 0.000 1.259 176 I HN -0.093 nan 8.210 nan 0.000 0.427 177 P HA 0.026 nan 4.420 nan 0.000 0.263 177 P C -0.493 176.883 177.300 0.127 0.000 1.195 177 P CA -0.155 62.947 63.100 0.002 0.000 0.762 177 P CB 0.608 32.298 31.700 -0.016 0.000 0.799 178 R N 3.890 124.486 120.500 0.160 0.000 2.566 178 R HA -0.068 4.273 4.340 0.000 0.000 0.273 178 R C 0.230 176.645 176.300 0.192 0.000 0.981 178 R CA 0.223 56.454 56.100 0.219 0.000 1.091 178 R CB 0.194 30.581 30.300 0.145 0.000 0.924 178 R HN 0.404 nan 8.270 nan 0.000 0.411 179 R N 3.375 123.997 120.500 0.204 0.000 3.710 179 R HA 0.049 4.390 4.340 0.000 0.000 0.201 179 R C -0.354 175.978 176.300 0.053 0.000 1.641 179 R CA -0.012 56.129 56.100 0.068 0.000 1.390 179 R CB 0.200 30.492 30.300 -0.012 0.000 1.341 179 R HN 0.565 nan 8.270 nan 0.000 0.728 180 T N 0.680 115.266 114.554 0.053 0.000 2.867 180 T HA 0.164 4.514 4.350 0.000 0.000 0.297 180 T C 1.407 176.118 174.700 0.018 0.000 0.989 180 T CA 1.184 63.305 62.100 0.036 0.000 1.159 180 T CB 1.067 69.956 68.868 0.035 0.000 0.928 180 T HN 0.841 nan 8.240 nan 0.000 0.538 181 G N 2.012 110.820 108.800 0.013 0.000 2.255 181 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 181 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 181 G C 1.201 176.101 174.900 -0.001 0.000 0.998 181 G CA 0.186 45.288 45.100 0.004 0.000 0.656 181 G HN 0.935 nan 8.290 nan 0.000 0.490 182 A N 0.746 123.567 122.820 0.002 0.000 1.892 182 A HA 0.034 4.354 4.320 0.000 0.000 0.218 182 A C 1.925 179.504 177.584 -0.008 0.000 1.188 182 A CA 2.622 54.657 52.037 -0.003 0.000 0.631 182 A CB -0.532 18.472 19.000 0.007 0.000 0.822 182 A HN 0.861 nan 8.150 nan 0.000 0.447 183 E N -0.279 119.918 120.200 -0.005 0.000 2.208 183 E HA -0.178 4.173 4.350 0.000 0.000 0.202 183 E C 1.676 178.268 176.600 -0.012 0.000 1.014 183 E CA 1.774 58.169 56.400 -0.009 0.000 0.819 183 E CB -0.300 29.398 29.700 -0.005 0.000 0.735 183 E HN 0.351 nan 8.360 nan 0.000 0.469 184 V N 0.709 120.617 119.914 -0.010 0.000 2.649 184 V HA -0.139 3.981 4.120 0.000 0.000 0.248 184 V C 1.653 177.737 176.094 -0.016 0.000 1.054 184 V CA 1.696 63.989 62.300 -0.012 0.000 1.073 184 V CB -0.414 31.404 31.823 -0.008 0.000 0.699 184 V HN 0.239 nan 8.190 nan 0.000 0.463 185 D N 0.439 120.829 120.400 -0.016 0.000 2.097 185 D HA -0.076 4.564 4.640 0.000 0.000 0.197 185 D C 2.152 178.435 176.300 -0.028 0.000 0.984 185 D CA 1.261 55.249 54.000 -0.020 0.000 0.826 185 D CB -0.049 40.740 40.800 -0.018 0.000 0.973 185 D HN 0.354 nan 8.370 nan 0.000 0.460 186 I N 1.156 121.708 120.570 -0.030 0.000 2.069 186 I HA -0.301 3.869 4.170 0.000 0.000 0.237 186 I C 2.400 178.494 176.117 -0.039 0.000 1.053 186 I CA 1.333 62.610 61.300 -0.039 0.000 1.311 186 I CB -0.598 37.379 38.000 -0.038 0.000 1.030 186 I HN -0.008 nan 8.210 nan 0.000 0.398 187 T N 0.509 115.045 114.554 -0.030 0.000 2.685 187 T HA -0.198 4.152 4.350 0.000 0.000 0.268 187 T C 1.794 176.475 174.700 -0.031 0.000 1.034 187 T CA 1.580 63.663 62.100 -0.028 0.000 1.149 187 T CB -0.872 67.984 68.868 -0.021 0.000 0.860 187 T HN 0.649 nan 8.240 nan 0.000 0.449 188 G N 1.361 110.143 108.800 -0.030 0.000 2.453 188 G HA2 -0.178 3.783 3.960 0.000 0.000 0.215 188 G HA3 -0.178 3.783 3.960 0.000 0.000 0.215 188 G C 1.536 176.410 174.900 -0.044 0.000 1.201 188 G CA 0.726 45.807 45.100 -0.032 0.000 0.784 188 G HN 0.258 nan 8.290 nan 0.000 0.545 189 M N 0.846 120.416 119.600 -0.051 0.000 2.086 189 M HA -0.055 4.426 4.480 0.000 0.000 0.261 189 M C 2.762 179.008 176.300 -0.089 0.000 1.067 189 M CA 1.552 56.808 55.300 -0.073 0.000 1.116 189 M CB -1.706 30.852 32.600 -0.070 0.000 1.348 189 M HN 0.199 nan 8.290 nan 0.000 0.407 190 T N 1.064 115.575 114.554 -0.073 0.000 2.607 190 T HA -0.204 4.147 4.350 0.000 0.000 0.267 190 T C 1.922 176.588 174.700 -0.057 0.000 1.049 190 T CA 1.617 63.677 62.100 -0.066 0.000 1.162 190 T CB -0.186 68.652 68.868 -0.050 0.000 0.863 190 T HN 0.230 nan 8.240 nan 0.000 0.424 191 M N 0.431 120.003 119.600 -0.047 0.000 2.106 191 M HA -0.040 4.440 4.480 0.000 0.000 0.259 191 M C 2.381 178.652 176.300 -0.048 0.000 1.068 191 M CA 1.252 56.529 55.300 -0.039 0.000 1.100 191 M CB -1.481 31.100 32.600 -0.032 0.000 1.351 191 M HN 0.230 nan 8.290 nan 0.000 0.404 192 L N 0.520 121.703 121.223 -0.067 0.000 1.976 192 L HA -0.165 4.175 4.340 0.000 0.000 0.209 192 L C 2.283 179.082 176.870 -0.118 0.000 1.071 192 L CA 1.731 56.519 54.840 -0.087 0.000 0.746 192 L CB -0.855 41.142 42.059 -0.103 0.000 0.890 192 L HN 0.216 nan 8.230 nan 0.000 0.432 193 L N -0.876 120.244 121.223 -0.172 0.000 2.043 193 L HA -0.295 4.046 4.340 0.000 0.000 0.212 193 L C 2.731 179.598 176.870 -0.005 0.000 1.075 193 L CA 1.743 56.451 54.840 -0.220 0.000 0.752 193 L CB -0.599 41.287 42.059 -0.289 0.000 0.891 193 L HN 0.484 nan 8.230 nan 0.000 0.432 194 Q N -0.136 119.660 119.800 -0.007 0.000 2.061 194 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 194 Q C 1.965 177.974 176.000 0.014 0.000 0.984 194 Q CA 1.494 57.310 55.803 0.021 0.000 0.846 194 Q CB 0.001 28.738 28.738 -0.002 0.000 0.902 194 Q HN 0.502 nan 8.270 nan 0.000 0.421 195 N N 0.056 118.752 118.700 -0.007 0.000 2.520 195 N HA -0.096 4.644 4.740 0.000 0.000 0.185 195 N C 1.307 176.818 175.510 0.002 0.000 1.068 195 N CA 0.685 53.729 53.050 -0.009 0.000 0.911 195 N CB 0.143 38.620 38.487 -0.018 0.000 0.961 195 N HN 0.296 nan 8.380 nan 0.000 0.446 196 L N -0.683 120.559 121.223 0.031 0.000 2.529 196 L HA 0.153 4.493 4.340 0.000 0.000 0.223 196 L C 1.057 177.970 176.870 0.071 0.000 1.113 196 L CA 0.152 55.039 54.840 0.079 0.000 0.861 196 L CB 0.171 42.285 42.059 0.092 0.000 1.012 196 L HN 0.119 nan 8.230 nan 0.000 0.461 197 G N -0.863 107.952 108.800 0.026 0.000 2.173 197 G HA2 -0.249 3.711 3.960 0.000 0.000 0.174 197 G HA3 -0.249 3.711 3.960 0.000 0.000 0.174 197 G C -0.481 174.257 174.900 -0.270 0.000 1.025 197 G CA -0.683 44.341 45.100 -0.126 0.000 0.706 197 G HN 0.162 nan 8.290 nan 0.000 0.499 198 Y N 0.585 120.855 120.300 -0.050 0.000 2.429 198 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 198 Y C 0.739 176.630 175.900 -0.016 0.000 1.004 198 Y CA -0.742 57.345 58.100 -0.022 0.000 1.075 198 Y CB 2.157 40.590 38.460 -0.044 0.000 1.214 198 Y HN 0.125 nan 8.280 nan 0.000 0.455 199 S N 2.314 118.102 115.700 0.146 0.000 2.465 199 S HA 0.397 4.867 4.470 0.000 0.000 0.279 199 S C -0.524 174.146 174.600 0.117 0.000 1.201 199 S CA -0.719 57.534 58.200 0.088 0.000 1.053 199 S CB 0.298 63.530 63.200 0.053 0.000 0.953 199 S HN 0.357 nan 8.310 nan 0.000 0.488 200 V N 3.679 123.632 119.914 0.064 0.000 2.350 200 V HA 0.281 4.401 4.120 0.000 0.000 0.276 200 V C -0.039 176.060 176.094 0.009 0.000 1.028 200 V CA -0.808 61.512 62.300 0.032 0.000 0.860 200 V CB 1.350 33.167 31.823 -0.010 0.000 0.990 200 V HN 0.728 nan 8.190 nan 0.000 0.453 201 D N 4.377 124.780 120.400 0.006 0.000 2.317 201 D HA 0.424 5.064 4.640 0.000 0.000 0.234 201 D C -0.564 175.693 176.300 -0.072 0.000 1.112 201 D CA -0.045 53.947 54.000 -0.012 0.000 0.840 201 D CB 1.758 42.577 40.800 0.031 0.000 1.078 201 D HN 0.273 nan 8.370 nan 0.000 0.486 202 V N 4.956 124.831 119.914 -0.065 0.000 2.435 202 V HA 0.469 4.589 4.120 0.000 0.000 0.290 202 V C 0.130 176.173 176.094 -0.084 0.000 1.030 202 V CA -0.668 61.580 62.300 -0.086 0.000 0.881 202 V CB 1.630 33.413 31.823 -0.067 0.000 0.983 202 V HN 0.377 nan 8.190 nan 0.000 0.445 203 K N 3.958 124.293 120.400 -0.109 0.000 2.443 203 K HA 0.601 4.921 4.320 0.000 0.000 0.252 203 K C -0.996 175.548 176.600 -0.094 0.000 0.933 203 K CA -0.651 55.578 56.287 -0.095 0.000 0.792 203 K CB 2.636 35.071 32.500 -0.109 0.000 1.185 203 K HN 0.602 nan 8.250 nan 0.000 0.425 204 K N 1.730 122.084 120.400 -0.077 0.000 2.259 204 K HA 0.371 4.691 4.320 0.000 0.000 0.252 204 K C -0.569 175.976 176.600 -0.092 0.000 0.936 204 K CA -0.922 55.317 56.287 -0.079 0.000 0.810 204 K CB 1.174 33.635 32.500 -0.064 0.000 1.143 204 K HN 0.505 nan 8.250 nan 0.000 0.427 205 N N 2.010 120.635 118.700 -0.125 0.000 2.607 205 N HA -0.213 4.527 4.740 0.000 0.000 0.285 205 N C -1.024 174.401 175.510 -0.142 0.000 1.151 205 N CA 0.889 53.829 53.050 -0.184 0.000 0.749 205 N CB -1.135 37.244 38.487 -0.180 0.000 0.923 205 N HN 0.475 nan 8.380 nan 0.000 0.552 206 L N 0.027 121.178 121.223 -0.120 0.000 2.304 206 L HA 0.551 4.891 4.340 0.000 0.000 0.268 206 L C 1.069 177.906 176.870 -0.054 0.000 1.010 206 L CA -0.771 54.028 54.840 -0.069 0.000 0.813 206 L CB 1.605 43.640 42.059 -0.039 0.000 1.315 206 L HN 0.061 nan 8.230 nan 0.000 0.445 207 T N -0.391 114.153 114.554 -0.017 0.000 2.943 207 T HA 0.336 4.686 4.350 0.000 0.000 0.284 207 T C 1.015 175.736 174.700 0.034 0.000 1.015 207 T CA 0.089 62.197 62.100 0.013 0.000 1.042 207 T CB 1.860 70.738 68.868 0.016 0.000 1.055 207 T HN 0.704 nan 8.240 nan 0.000 0.500 208 A N 1.730 124.582 122.820 0.053 0.000 1.903 208 A HA -0.154 4.166 4.320 0.000 0.000 0.219 208 A C 2.453 180.066 177.584 0.048 0.000 1.191 208 A CA 2.549 54.619 52.037 0.056 0.000 0.638 208 A CB -1.283 17.751 19.000 0.056 0.000 0.823 208 A HN 0.743 nan 8.150 nan 0.000 0.451 209 S N 0.400 116.124 115.700 0.041 0.000 2.365 209 S HA -0.216 4.255 4.470 0.000 0.000 0.221 209 S C 1.645 176.264 174.600 0.032 0.000 1.037 209 S CA 1.555 59.776 58.200 0.035 0.000 1.060 209 S CB -0.681 62.537 63.200 0.030 0.000 0.974 209 S HN 0.650 nan 8.310 nan 0.000 0.427 210 D N 1.296 121.711 120.400 0.025 0.000 2.158 210 D HA -0.105 4.536 4.640 0.000 0.000 0.197 210 D C 1.848 178.161 176.300 0.023 0.000 0.995 210 D CA 1.123 55.133 54.000 0.018 0.000 0.846 210 D CB -0.343 40.459 40.800 0.003 0.000 0.941 210 D HN 0.428 nan 8.370 nan 0.000 0.456 211 M N 0.106 119.728 119.600 0.038 0.000 2.200 211 M HA -0.090 4.390 4.480 0.000 0.000 0.265 211 M C 2.134 178.476 176.300 0.071 0.000 1.066 211 M CA 1.191 56.528 55.300 0.060 0.000 1.127 211 M CB -0.361 32.306 32.600 0.111 0.000 1.379 211 M HN -0.071 nan 8.290 nan 0.000 0.420 212 T N -0.172 114.420 114.554 0.062 0.000 2.867 212 T HA -0.089 4.261 4.350 0.000 0.000 0.268 212 T C 1.816 176.543 174.700 0.046 0.000 1.057 212 T CA 1.732 63.866 62.100 0.056 0.000 1.136 212 T CB -0.390 68.505 68.868 0.045 0.000 0.874 212 T HN 0.381 nan 8.240 nan 0.000 0.466 213 T N 1.916 116.495 114.554 0.041 0.000 2.732 213 T HA -0.053 4.297 4.350 0.000 0.000 0.261 213 T C 2.016 176.742 174.700 0.044 0.000 1.040 213 T CA 0.794 62.918 62.100 0.040 0.000 1.145 213 T CB -0.202 68.687 68.868 0.035 0.000 0.866 213 T HN 0.272 nan 8.240 nan 0.000 0.427 214 E N 1.186 121.409 120.200 0.038 0.000 2.160 214 E HA -0.062 4.288 4.350 0.000 0.000 0.195 214 E C 2.256 178.898 176.600 0.070 0.000 0.991 214 E CA 0.725 57.148 56.400 0.039 0.000 0.810 214 E CB -0.450 29.248 29.700 -0.002 0.000 0.742 214 E HN 0.455 nan 8.360 nan 0.000 0.466 215 L N 0.643 121.906 121.223 0.066 0.000 2.027 215 L HA -0.170 4.171 4.340 0.000 0.000 0.206 215 L C 2.396 179.315 176.870 0.083 0.000 1.074 215 L CA 1.176 56.077 54.840 0.101 0.000 0.745 215 L CB -0.346 41.770 42.059 0.096 0.000 0.898 215 L HN 0.117 nan 8.230 nan 0.000 0.433 216 E N -0.008 120.202 120.200 0.016 0.000 2.118 216 E HA -0.245 4.105 4.350 0.000 0.000 0.195 216 E C 2.206 178.733 176.600 -0.122 0.000 0.992 216 E CA 1.161 57.501 56.400 -0.099 0.000 0.804 216 E CB -0.109 29.564 29.700 -0.045 0.000 0.741 216 E HN 0.512 nan 8.360 nan 0.000 0.458 217 A N 1.188 124.032 122.820 0.041 0.000 1.858 217 A HA -0.195 4.125 4.320 0.000 0.000 0.216 217 A C 1.987 179.648 177.584 0.129 0.000 1.190 217 A CA 1.194 53.293 52.037 0.104 0.000 0.617 217 A CB -0.848 18.217 19.000 0.108 0.000 0.827 217 A HN 0.332 nan 8.150 nan 0.000 0.443 218 F N 1.101 121.060 119.950 0.016 0.000 2.161 218 F HA -0.111 4.416 4.527 0.000 0.000 0.300 218 F C 2.428 178.320 175.800 0.153 0.000 1.089 218 F CA 1.156 59.198 58.000 0.069 0.000 1.282 218 F CB -0.301 38.735 39.000 0.061 0.000 1.010 218 F HN 0.234 nan 8.300 nan 0.000 0.485 219 A N -1.219 121.640 122.820 0.066 0.000 2.015 219 A HA -0.175 4.145 4.320 0.000 0.000 0.219 219 A C 1.723 179.294 177.584 -0.022 0.000 1.163 219 A CA 1.755 53.758 52.037 -0.057 0.000 0.646 219 A CB -1.161 17.753 19.000 -0.143 0.000 0.806 219 A HN 0.680 nan 8.150 nan 0.000 0.448 220 H N -1.320 117.768 119.070 0.029 0.000 2.563 220 H HA 0.150 4.706 4.556 0.000 0.000 0.264 220 H C 0.258 175.561 175.328 -0.042 0.000 0.957 220 H CA -0.729 55.322 56.048 0.005 0.000 1.173 220 H CB 0.288 30.057 29.762 0.011 0.000 1.420 220 H HN 0.157 nan 8.280 nan 0.000 0.551 221 R N 2.231 122.725 120.500 -0.010 0.000 2.566 221 R HA -0.062 4.279 4.340 0.000 0.000 0.273 221 R C -1.604 174.593 176.300 -0.171 0.000 0.981 221 R CA -0.653 55.345 56.100 -0.169 0.000 1.091 221 R CB 0.049 30.090 30.300 -0.431 0.000 0.924 221 R HN 0.359 nan 8.270 nan 0.000 0.411 222 P HA -0.050 nan 4.420 nan 0.000 0.222 222 P C 0.214 177.442 177.300 -0.120 0.000 1.153 222 P CA 0.861 63.908 63.100 -0.089 0.000 0.798 222 P CB 0.376 32.038 31.700 -0.063 0.000 0.796 223 E N -0.732 119.346 120.200 -0.202 0.000 2.209 223 E HA -0.195 4.155 4.350 0.000 0.000 0.196 223 E C 2.025 178.531 176.600 -0.155 0.000 0.993 223 E CA 0.934 57.222 56.400 -0.187 0.000 0.819 223 E CB -0.675 28.896 29.700 -0.214 0.000 0.745 223 E HN 0.422 nan 8.360 nan 0.000 0.477 224 H N 0.775 119.778 119.070 -0.111 0.000 2.421 224 H HA -0.035 4.521 4.556 0.000 0.000 0.298 224 H C 1.681 176.969 175.328 -0.067 0.000 1.087 224 H CA 1.111 57.094 56.048 -0.109 0.000 1.330 224 H CB -0.019 29.648 29.762 -0.158 0.000 1.388 224 H HN 0.167 nan 8.280 nan 0.000 0.526 225 K N 0.251 120.682 120.400 0.052 0.000 2.160 225 K HA -0.093 4.227 4.320 0.000 0.000 0.206 225 K C 1.138 177.745 176.600 0.012 0.000 1.047 225 K CA 1.719 58.021 56.287 0.024 0.000 0.930 225 K CB -0.014 32.489 32.500 0.005 0.000 0.720 225 K HN 0.337 nan 8.250 nan 0.000 0.450 226 T N -2.066 112.489 114.554 0.001 0.000 3.275 226 T HA 0.239 4.589 4.350 0.000 0.000 0.265 226 T C -0.106 174.586 174.700 -0.012 0.000 0.978 226 T CA -0.670 61.424 62.100 -0.010 0.000 0.923 226 T CB 0.635 69.490 68.868 -0.023 0.000 1.126 226 T HN -0.097 nan 8.240 nan 0.000 0.538 227 S N 1.064 116.771 115.700 0.012 0.000 2.677 227 S HA 0.539 5.009 4.470 0.000 0.000 0.304 227 S C -0.290 174.315 174.600 0.009 0.000 1.108 227 S CA -0.607 57.601 58.200 0.014 0.000 0.944 227 S CB 1.477 64.731 63.200 0.091 0.000 1.127 227 S HN 0.486 nan 8.310 nan 0.000 0.511 228 D N -0.027 120.372 120.400 -0.001 0.000 2.469 228 D HA 0.261 4.901 4.640 0.000 0.000 0.213 228 D C 0.255 176.553 176.300 -0.003 0.000 1.135 228 D CA 0.093 54.091 54.000 -0.003 0.000 0.834 228 D CB 0.112 40.906 40.800 -0.010 0.000 1.009 228 D HN 0.453 nan 8.370 nan 0.000 0.507 229 S N -2.226 113.505 115.700 0.051 0.000 2.660 229 S HA 0.630 5.100 4.470 0.000 0.000 0.264 229 S C -0.997 173.748 174.600 0.242 0.000 1.131 229 S CA -0.727 57.521 58.200 0.080 0.000 0.846 229 S CB 1.927 65.223 63.200 0.160 0.000 1.151 229 S HN 0.080 nan 8.310 nan 0.000 0.486 230 T N -0.075 114.617 114.554 0.230 0.000 2.886 230 T HA 0.646 4.996 4.350 0.000 0.000 0.330 230 T C -2.361 172.426 174.700 0.145 0.000 1.488 230 T CA -0.441 61.870 62.100 0.353 0.000 1.054 230 T CB 0.948 69.970 68.868 0.257 0.000 1.348 230 T HN 0.529 nan 8.240 nan 0.000 0.489 231 F N 2.873 122.795 119.950 -0.047 0.000 2.493 231 F HA 0.727 5.254 4.527 0.000 0.000 0.329 231 F C -0.636 175.064 175.800 -0.167 0.000 1.126 231 F CA -0.719 57.169 58.000 -0.186 0.000 0.937 231 F CB 1.671 40.422 39.000 -0.415 0.000 1.146 231 F HN 0.341 nan 8.300 nan 0.000 0.442 232 L N 4.558 125.765 121.223 -0.027 0.000 2.341 232 L HA 0.793 5.133 4.340 0.000 0.000 0.278 232 L C -0.998 175.847 176.870 -0.042 0.000 1.005 232 L CA -0.739 54.024 54.840 -0.129 0.000 0.818 232 L CB 1.960 43.994 42.059 -0.043 0.000 1.259 232 L HN 0.243 nan 8.230 nan 0.000 0.418 233 V N 2.817 122.609 119.914 -0.204 0.000 2.525 233 V HA 0.509 4.629 4.120 0.000 0.000 0.299 233 V C -0.837 175.114 176.094 -0.239 0.000 1.034 233 V CA -0.534 61.717 62.300 -0.082 0.000 0.863 233 V CB 1.469 33.245 31.823 -0.079 0.000 0.999 233 V HN 0.369 nan 8.190 nan 0.000 0.423 234 F N 4.239 124.155 119.950 -0.058 0.000 2.508 234 F HA 0.828 5.356 4.527 0.000 0.000 0.325 234 F C 0.115 175.897 175.800 -0.030 0.000 1.090 234 F CA -0.935 57.037 58.000 -0.047 0.000 0.945 234 F CB 2.150 41.127 39.000 -0.039 0.000 1.156 234 F HN 0.277 nan 8.300 nan 0.000 0.463 235 M N 3.250 122.933 119.600 0.138 0.000 2.206 235 M HA 0.549 5.030 4.480 0.000 0.000 0.272 235 M C -1.069 175.283 176.300 0.086 0.000 1.012 235 M CA -0.281 55.064 55.300 0.076 0.000 0.986 235 M CB 2.217 34.831 32.600 0.022 0.000 1.740 235 M HN 0.692 nan 8.290 nan 0.000 0.472 236 S N -0.425 115.320 115.700 0.075 0.000 2.688 236 S HA 0.451 4.921 4.470 0.000 0.000 0.266 236 S C -1.121 173.481 174.600 0.003 0.000 1.061 236 S CA -1.217 57.056 58.200 0.122 0.000 0.844 236 S CB 0.863 64.250 63.200 0.312 0.000 1.103 236 S HN 0.683 nan 8.310 nan 0.000 0.471 237 H N 0.170 119.250 119.070 0.018 0.000 2.822 237 H HA 0.590 5.146 4.556 0.000 0.000 0.373 237 H C 0.793 176.078 175.328 -0.072 0.000 1.223 237 H CA 1.319 57.291 56.048 -0.127 0.000 1.436 237 H CB 0.651 30.194 29.762 -0.365 0.000 1.439 237 H HN 1.094 nan 8.280 nan 0.000 0.618 238 G N -0.271 108.561 108.800 0.052 0.000 2.576 238 G HA2 0.473 4.433 3.960 0.000 0.000 0.290 238 G HA3 0.473 4.433 3.960 0.000 0.000 0.290 238 G C -0.969 173.910 174.900 -0.035 0.000 1.442 238 G CA -0.460 44.629 45.100 -0.017 0.000 0.792 238 G HN 0.651 nan 8.290 nan 0.000 0.491 239 I N -2.893 117.644 120.570 -0.056 0.000 3.516 239 I HA 0.625 4.795 4.170 0.000 0.000 0.297 239 I C 1.615 177.712 176.117 -0.034 0.000 1.139 239 I CA -1.478 59.799 61.300 -0.040 0.000 1.020 239 I CB 1.917 39.893 38.000 -0.041 0.000 1.341 239 I HN 0.675 nan 8.210 nan 0.000 0.490 240 R N -0.047 120.437 120.500 -0.026 0.000 2.115 240 R HA 0.028 4.368 4.340 0.000 0.000 0.230 240 R C 1.108 177.389 176.300 -0.032 0.000 1.111 240 R CA 1.145 57.229 56.100 -0.027 0.000 0.976 240 R CB -0.494 29.793 30.300 -0.021 0.000 0.870 240 R HN 0.651 nan 8.270 nan 0.000 0.445 241 E N 0.909 121.091 120.200 -0.031 0.000 2.230 241 E HA 0.122 4.472 4.350 0.000 0.000 0.192 241 E C 0.887 177.462 176.600 -0.042 0.000 0.987 241 E CA 1.091 57.471 56.400 -0.032 0.000 0.841 241 E CB 0.640 30.327 29.700 -0.021 0.000 0.783 241 E HN 0.533 nan 8.360 nan 0.000 0.481 242 G N 0.003 108.773 108.800 -0.051 0.000 2.489 242 G HA2 0.414 4.374 3.960 0.000 0.000 0.305 242 G HA3 0.414 4.374 3.960 0.000 0.000 0.305 242 G C -1.434 173.424 174.900 -0.071 0.000 1.311 242 G CA -0.941 44.121 45.100 -0.063 0.000 0.813 242 G HN -0.054 nan 8.290 nan 0.000 0.480 243 I N 0.405 120.933 120.570 -0.071 0.000 2.472 243 I HA 0.356 4.527 4.170 0.000 0.000 0.290 243 I C 0.467 176.572 176.117 -0.019 0.000 1.016 243 I CA -0.328 60.950 61.300 -0.036 0.000 1.348 243 I CB 1.283 39.266 38.000 -0.028 0.000 1.417 243 I HN 0.378 nan 8.210 nan 0.000 0.521 244 C N 5.123 124.432 119.300 0.015 0.000 2.435 244 C HA 0.620 5.080 4.460 0.000 0.000 0.375 244 C C 1.061 176.191 174.990 0.233 0.000 1.281 244 C CA -0.606 58.429 59.018 0.028 0.000 1.963 244 C CB -0.467 27.275 27.740 0.003 0.000 2.490 244 C HN 0.955 nan 8.230 nan 0.000 0.557 245 G N 2.316 111.229 108.800 0.189 0.000 2.528 245 G HA2 0.359 4.320 3.960 0.000 0.000 0.289 245 G HA3 0.359 4.320 3.960 0.000 0.000 0.289 245 G C 0.822 175.832 174.900 0.184 0.000 1.192 245 G CA -0.509 44.684 45.100 0.155 0.000 0.921 245 G HN 0.913 nan 8.290 nan 0.000 0.512 246 K N -0.243 120.110 120.400 -0.079 0.000 2.074 246 K HA -0.125 4.195 4.320 0.000 0.000 0.209 246 K C 1.078 177.717 176.600 0.064 0.000 1.048 246 K CA 1.285 57.420 56.287 -0.254 0.000 0.926 246 K CB -0.042 32.285 32.500 -0.289 0.000 0.713 246 K HN 0.298 nan 8.250 nan 0.000 0.444 247 K N 1.625 122.084 120.400 0.099 0.000 3.173 247 K HA 0.065 4.385 4.320 0.000 0.000 0.255 247 K C -0.544 176.160 176.600 0.174 0.000 1.235 247 K CA -0.222 56.136 56.287 0.118 0.000 1.250 247 K CB 0.016 32.554 32.500 0.063 0.000 1.382 247 K HN 0.304 nan 8.250 nan 0.000 0.421 248 H N 0.024 119.190 119.070 0.160 0.000 2.473 248 H HA 0.300 4.856 4.556 0.000 0.000 0.327 248 H C -1.056 174.319 175.328 0.079 0.000 1.105 248 H CA 0.068 56.188 56.048 0.120 0.000 1.280 248 H CB 1.681 31.531 29.762 0.147 0.000 1.450 248 H HN 0.097 nan 8.280 nan 0.000 0.492 249 S N 2.277 117.581 115.700 -0.661 0.000 2.661 249 S HA 0.080 4.551 4.470 0.000 0.000 0.285 249 S C 1.017 175.257 174.600 -0.600 0.000 1.138 249 S CA -0.612 57.301 58.200 -0.478 0.000 0.855 249 S CB 1.885 64.966 63.200 -0.199 0.000 1.136 249 S HN 0.892 nan 8.310 nan 0.000 0.484 250 E N 0.605 120.629 120.200 -0.293 0.000 2.058 250 E HA -0.194 4.157 4.350 0.000 0.000 0.194 250 E C 1.641 178.172 176.600 -0.115 0.000 0.997 250 E CA 1.675 57.978 56.400 -0.162 0.000 0.801 250 E CB -0.099 29.551 29.700 -0.083 0.000 0.746 250 E HN 0.640 nan 8.360 nan 0.000 0.450 251 Q N -0.043 119.695 119.800 -0.103 0.000 2.354 251 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 251 Q C 0.346 176.313 176.000 -0.055 0.000 0.933 251 Q CA 0.461 56.228 55.803 -0.060 0.000 0.901 251 Q CB 0.643 29.356 28.738 -0.043 0.000 1.007 251 Q HN 0.130 nan 8.270 nan 0.000 0.495 252 V N 3.300 123.161 119.914 -0.088 0.000 2.340 252 V HA 0.366 4.487 4.120 0.000 0.000 0.277 252 V C -2.482 173.579 176.094 -0.056 0.000 1.017 252 V CA -1.874 60.396 62.300 -0.051 0.000 0.820 252 V CB 1.389 33.191 31.823 -0.034 0.000 1.028 252 V HN 0.022 nan 8.190 nan 0.000 0.436 253 P HA 0.257 nan 4.420 nan 0.000 0.269 253 P C -0.421 177.018 177.300 0.232 0.000 1.215 253 P CA 0.176 63.395 63.100 0.199 0.000 0.780 253 P CB 0.542 32.332 31.700 0.150 0.000 0.898 254 D N 1.699 122.329 120.400 0.383 0.000 3.285 254 D HA 0.155 4.795 4.640 0.000 0.000 0.273 254 D C -1.166 175.208 176.300 0.124 0.000 1.295 254 D CA -0.203 53.928 54.000 0.219 0.000 0.762 254 D CB -0.332 40.612 40.800 0.240 0.000 1.379 254 D HN 0.110 nan 8.370 nan 0.000 0.612 255 I N -0.876 119.730 120.570 0.061 0.000 2.646 255 I HA 0.637 4.807 4.170 0.000 0.000 0.299 255 I C -1.400 174.720 176.117 0.006 0.000 1.036 255 I CA -1.301 59.991 61.300 -0.013 0.000 1.074 255 I CB 1.479 39.429 38.000 -0.083 0.000 1.258 255 I HN 0.048 nan 8.210 nan 0.000 0.430 256 L N 4.554 125.774 121.223 -0.006 0.000 2.255 256 L HA 0.413 4.753 4.340 0.000 0.000 0.289 256 L C 0.190 177.036 176.870 -0.041 0.000 1.046 256 L CA -0.139 54.694 54.840 -0.011 0.000 0.816 256 L CB 0.917 42.974 42.059 -0.003 0.000 1.197 256 L HN 0.825 nan 8.230 nan 0.000 0.427 257 Q N 3.334 123.119 119.800 -0.025 0.000 2.300 257 Q HA 0.056 4.396 4.340 0.000 0.000 0.280 257 Q C 0.533 176.511 176.000 -0.037 0.000 1.033 257 Q CA 0.459 56.245 55.803 -0.028 0.000 0.903 257 Q CB 0.832 29.563 28.738 -0.012 0.000 1.195 257 Q HN 0.741 nan 8.270 nan 0.000 0.386 258 L N 3.241 124.437 121.223 -0.045 0.000 2.081 258 L HA -0.250 4.090 4.340 0.000 0.000 0.212 258 L C 1.857 178.773 176.870 0.076 0.000 1.080 258 L CA 2.113 56.941 54.840 -0.021 0.000 0.754 258 L CB -1.005 41.037 42.059 -0.027 0.000 0.893 258 L HN 0.891 nan 8.230 nan 0.000 0.433 259 N N 0.240 118.955 118.700 0.025 0.000 2.381 259 N HA -0.140 4.601 4.740 0.000 0.000 0.182 259 N C 1.678 177.252 175.510 0.107 0.000 1.025 259 N CA 1.414 54.494 53.050 0.049 0.000 0.888 259 N CB -0.395 38.075 38.487 -0.027 0.000 0.965 259 N HN 0.310 nan 8.380 nan 0.000 0.438 260 A N 1.348 124.204 122.820 0.061 0.000 1.930 260 A HA 0.030 4.351 4.320 0.000 0.000 0.217 260 A C 2.399 180.016 177.584 0.055 0.000 1.175 260 A CA 0.992 53.058 52.037 0.048 0.000 0.627 260 A CB -0.629 18.385 19.000 0.023 0.000 0.815 260 A HN 0.324 nan 8.150 nan 0.000 0.443 261 I N -1.862 118.731 120.570 0.038 0.000 2.179 261 I HA -0.242 3.929 4.170 0.000 0.000 0.242 261 I C 2.192 178.281 176.117 -0.046 0.000 1.088 261 I CA 1.401 62.684 61.300 -0.028 0.000 1.357 261 I CB -0.463 37.431 38.000 -0.176 0.000 1.051 261 I HN 0.276 nan 8.210 nan 0.000 0.409 262 F N 1.014 120.939 119.950 -0.042 0.000 2.234 262 F HA -0.188 4.340 4.527 0.000 0.000 0.299 262 F C 2.366 178.156 175.800 -0.016 0.000 1.087 262 F CA 1.349 59.331 58.000 -0.029 0.000 1.340 262 F CB -0.652 38.325 39.000 -0.038 0.000 1.031 262 F HN 0.136 nan 8.300 nan 0.000 0.500 263 N N 0.367 119.160 118.700 0.155 0.000 2.135 263 N HA -0.131 4.609 4.740 0.000 0.000 0.186 263 N C 1.695 177.234 175.510 0.047 0.000 1.027 263 N CA 1.359 54.461 53.050 0.087 0.000 0.849 263 N CB -0.224 38.303 38.487 0.067 0.000 1.002 263 N HN 0.193 nan 8.380 nan 0.000 0.425 264 M N -0.422 119.198 119.600 0.033 0.000 2.476 264 M HA 0.017 4.497 4.480 0.000 0.000 0.262 264 M C 0.741 177.038 176.300 -0.004 0.000 1.079 264 M CA 0.796 56.104 55.300 0.012 0.000 1.104 264 M CB 0.177 32.787 32.600 0.018 0.000 1.409 264 M HN 0.087 nan 8.290 nan 0.000 0.467 265 L N -0.023 121.194 121.223 -0.011 0.000 2.728 265 L HA 0.131 4.471 4.340 0.000 0.000 0.238 265 L C 0.438 177.287 176.870 -0.035 0.000 1.143 265 L CA -0.662 54.157 54.840 -0.036 0.000 0.937 265 L CB -0.488 41.532 42.059 -0.065 0.000 1.225 265 L HN 0.291 nan 8.230 nan 0.000 0.507 266 N N -1.761 116.938 118.700 -0.001 0.000 2.327 266 N HA 0.017 4.757 4.740 0.000 0.000 0.257 266 N C 0.986 176.500 175.510 0.005 0.000 1.281 266 N CA -0.085 52.972 53.050 0.013 0.000 0.942 266 N CB -0.008 38.504 38.487 0.042 0.000 1.199 266 N HN -0.169 nan 8.380 nan 0.000 0.532 267 T N -1.128 113.434 114.554 0.013 0.000 2.778 267 T HA -0.227 4.123 4.350 0.000 0.000 0.269 267 T C 1.412 176.123 174.700 0.018 0.000 1.050 267 T CA 1.742 63.850 62.100 0.013 0.000 1.137 267 T CB -0.288 68.591 68.868 0.019 0.000 0.860 267 T HN 0.630 nan 8.240 nan 0.000 0.468 268 K N 1.007 121.421 120.400 0.023 0.000 1.991 268 K HA -0.021 4.299 4.320 0.000 0.000 0.207 268 K C 1.847 178.467 176.600 0.033 0.000 1.045 268 K CA 1.156 57.460 56.287 0.027 0.000 0.937 268 K CB -0.030 32.486 32.500 0.028 0.000 0.720 268 K HN 0.132 nan 8.250 nan 0.000 0.438 269 N N -0.232 118.484 118.700 0.027 0.000 2.461 269 N HA -0.051 4.690 4.740 0.000 0.000 0.188 269 N C -0.160 175.357 175.510 0.011 0.000 1.134 269 N CA 0.562 53.627 53.050 0.025 0.000 0.878 269 N CB 0.207 38.699 38.487 0.008 0.000 0.972 269 N HN 0.214 nan 8.380 nan 0.000 0.456 270 C N 1.360 120.665 119.300 0.008 0.000 2.996 270 C HA 0.236 4.696 4.460 0.000 0.000 0.221 270 C C -1.764 173.218 174.990 -0.013 0.000 1.122 270 C CA -1.071 57.942 59.018 -0.008 0.000 1.040 270 C CB 0.191 27.897 27.740 -0.057 0.000 1.804 270 C HN 0.090 nan 8.230 nan 0.000 0.659 271 P HA -0.084 nan 4.420 nan 0.000 0.223 271 P C 1.418 178.718 177.300 0.000 0.000 1.144 271 P CA 1.352 64.458 63.100 0.009 0.000 0.783 271 P CB 0.165 31.878 31.700 0.022 0.000 0.771 272 S N 0.154 115.854 115.700 0.001 0.000 2.419 272 S HA -0.047 4.423 4.470 0.000 0.000 0.233 272 S C 1.730 176.309 174.600 -0.036 0.000 1.016 272 S CA 0.888 59.090 58.200 0.003 0.000 0.974 272 S CB -0.670 62.556 63.200 0.042 0.000 0.786 272 S HN 0.232 nan 8.310 nan 0.000 0.492 273 L N 0.667 121.840 121.223 -0.084 0.000 2.700 273 L HA 0.246 4.586 4.340 0.000 0.000 0.234 273 L C 0.717 177.547 176.870 -0.067 0.000 1.156 273 L CA -0.163 54.611 54.840 -0.112 0.000 0.946 273 L CB -0.002 41.934 42.059 -0.204 0.000 1.216 273 L HN 0.110 nan 8.230 nan 0.000 0.493 274 K N 0.991 121.373 120.400 -0.031 0.000 2.485 274 K HA -0.088 4.232 4.320 0.000 0.000 0.277 274 K C 0.089 176.693 176.600 0.006 0.000 0.990 274 K CA 0.332 56.616 56.287 -0.005 0.000 0.994 274 K CB 0.396 32.902 32.500 0.010 0.000 0.906 274 K HN 0.070 nan 8.250 nan 0.000 0.488 275 D N 1.306 121.724 120.400 0.031 0.000 3.039 275 D HA -0.184 4.456 4.640 0.000 0.000 0.222 275 D C -1.061 175.258 176.300 0.032 0.000 1.179 275 D CA 1.329 55.375 54.000 0.078 0.000 0.880 275 D CB -0.676 40.178 40.800 0.090 0.000 1.115 275 D HN 0.542 nan 8.370 nan 0.000 0.416 276 K N -0.307 120.046 120.400 -0.078 0.000 2.371 276 K HA 0.495 4.815 4.320 0.000 0.000 0.251 276 K C -2.763 173.652 176.600 -0.309 0.000 0.934 276 K CA -1.933 54.243 56.287 -0.186 0.000 0.798 276 K CB 2.338 34.776 32.500 -0.104 0.000 1.204 276 K HN -0.241 nan 8.250 nan 0.000 0.427 277 P HA -0.027 nan 4.420 nan 0.000 0.263 277 P C -1.251 175.893 177.300 -0.260 0.000 1.195 277 P CA 0.167 62.998 63.100 -0.447 0.000 0.762 277 P CB 0.343 31.783 31.700 -0.433 0.000 0.799 278 K N 2.380 122.633 120.400 -0.245 0.000 2.575 278 K HA 0.358 4.678 4.320 0.000 0.000 0.236 278 K C -1.163 175.265 176.600 -0.286 0.000 0.976 278 K CA -0.676 55.475 56.287 -0.227 0.000 0.985 278 K CB 1.370 33.758 32.500 -0.186 0.000 1.198 278 K HN 0.115 nan 8.250 nan 0.000 0.464 279 V N 4.907 124.564 119.914 -0.430 0.000 2.348 279 V HA 0.291 4.411 4.120 0.000 0.000 0.270 279 V C -0.129 175.744 176.094 -0.369 0.000 1.037 279 V CA -0.754 61.244 62.300 -0.503 0.000 0.872 279 V CB 0.453 31.669 31.823 -1.013 0.000 1.002 279 V HN 0.518 nan 8.190 nan 0.000 0.464 280 I N 6.375 126.813 120.570 -0.221 0.000 2.359 280 I HA 0.470 4.641 4.170 0.000 0.000 0.294 280 I C -0.063 176.045 176.117 -0.015 0.000 0.987 280 I CA -0.065 61.176 61.300 -0.099 0.000 1.225 280 I CB 1.448 39.349 38.000 -0.166 0.000 1.366 280 I HN 0.407 nan 8.210 nan 0.000 0.466 281 I N 7.164 127.775 120.570 0.069 0.000 2.418 281 I HA 0.460 4.630 4.170 0.000 0.000 0.287 281 I C -0.772 175.423 176.117 0.131 0.000 1.008 281 I CA -0.339 61.011 61.300 0.082 0.000 1.104 281 I CB 1.308 39.365 38.000 0.094 0.000 1.264 281 I HN 0.356 nan 8.210 nan 0.000 0.438 282 I N 5.812 126.434 120.570 0.087 0.000 2.436 282 I HA 0.287 4.457 4.170 0.000 0.000 0.289 282 I C -0.540 175.610 176.117 0.054 0.000 1.010 282 I CA -0.690 60.663 61.300 0.088 0.000 1.098 282 I CB 1.937 39.949 38.000 0.020 0.000 1.266 282 I HN 0.440 nan 8.210 nan 0.000 0.434 283 Q N 6.242 126.078 119.800 0.060 0.000 2.506 283 Q HA 0.785 5.126 4.340 0.000 0.000 0.242 283 Q C -1.432 174.577 176.000 0.016 0.000 1.060 283 Q CA -0.384 55.435 55.803 0.027 0.000 0.826 283 Q CB 1.325 30.075 28.738 0.019 0.000 1.169 283 Q HN 0.755 nan 8.270 nan 0.000 0.521 284 A N 1.949 124.771 122.820 0.004 0.000 2.605 284 A HA 0.585 4.905 4.320 0.000 0.000 0.294 284 A C -0.805 176.775 177.584 -0.007 0.000 1.062 284 A CA -0.753 51.281 52.037 -0.005 0.000 0.682 284 A CB 0.762 19.767 19.000 0.009 0.000 1.278 284 A HN 0.649 nan 8.150 nan 0.000 0.410 285 C N 1.126 120.426 119.300 0.000 0.000 2.689 285 C HA 0.362 4.823 4.460 0.000 0.000 0.409 285 C C 1.498 176.485 174.990 -0.005 0.000 1.293 285 C CA -0.178 58.843 59.018 0.005 0.000 2.136 285 C CB -0.125 27.633 27.740 0.030 0.000 2.719 285 C HN 0.778 nan 8.230 nan 0.000 0.644 286 R N 1.309 121.802 120.500 -0.011 0.000 2.509 286 R HA 0.339 4.679 4.340 0.000 0.000 0.300 286 R C 0.661 176.951 176.300 -0.017 0.000 0.985 286 R CA 0.505 56.594 56.100 -0.018 0.000 1.092 286 R CB 0.377 30.665 30.300 -0.021 0.000 1.237 286 R HN 1.037 nan 8.270 nan 0.000 0.546 287 G N 0.128 108.921 108.800 -0.012 0.000 2.491 287 G HA2 -0.080 3.880 3.960 0.000 0.000 0.183 287 G HA3 -0.080 3.880 3.960 0.000 0.000 0.183 287 G C -0.882 174.013 174.900 -0.008 0.000 1.221 287 G CA -0.332 44.762 45.100 -0.011 0.000 0.996 287 G HN 0.018 nan 8.290 nan 0.000 0.474 288 D N -0.026 120.368 120.400 -0.009 0.000 2.473 288 D HA 0.206 4.847 4.640 0.000 0.000 0.242 288 D C 0.862 177.157 176.300 -0.009 0.000 1.106 288 D CA 0.417 54.412 54.000 -0.008 0.000 0.854 288 D CB 0.799 41.595 40.800 -0.008 0.000 1.192 288 D HN 0.267 nan 8.370 nan 0.000 0.503 289 S N 2.770 118.463 115.700 -0.012 0.000 2.558 289 S HA 0.071 4.541 4.470 0.000 0.000 0.288 289 S C -1.161 173.425 174.600 -0.023 0.000 1.318 289 S CA -0.504 57.687 58.200 -0.016 0.000 1.056 289 S CB 1.091 64.280 63.200 -0.018 0.000 0.853 289 S HN 0.202 nan 8.310 nan 0.000 0.505 290 P HA 0.159 nan 4.420 nan 0.000 0.249 290 P C 0.805 178.068 177.300 -0.062 0.000 1.229 290 P CA 0.471 63.545 63.100 -0.043 0.000 0.788 290 P CB -0.287 31.385 31.700 -0.047 0.000 1.072 291 G N 0.497 109.261 108.800 -0.059 0.000 2.168 291 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 291 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 291 G C 0.130 174.973 174.900 -0.094 0.000 0.997 291 G CA 0.338 45.398 45.100 -0.066 0.000 0.708 291 G HN 0.630 nan 8.290 nan 0.000 0.520 292 V N -3.919 115.916 119.914 -0.132 0.000 3.007 292 V HA 0.938 5.058 4.120 0.000 0.000 0.311 292 V C -0.133 175.822 176.094 -0.231 0.000 1.120 292 V CA -0.864 61.319 62.300 -0.195 0.000 0.980 292 V CB 2.221 33.874 31.823 -0.283 0.000 1.033 292 V HN 0.930 nan 8.190 nan 0.000 0.429 293 V N 2.126 121.909 119.914 -0.219 0.000 3.040 293 V HA 0.716 4.836 4.120 0.000 0.000 0.312 293 V C -1.419 174.611 176.094 -0.107 0.000 1.115 293 V CA -0.704 61.512 62.300 -0.141 0.000 0.998 293 V CB 2.445 34.260 31.823 -0.013 0.000 1.042 293 V HN 1.023 nan 8.190 nan 0.000 0.433 294 W N 4.514 125.889 121.300 0.126 0.000 2.448 294 W HA 0.696 5.356 4.660 0.000 0.000 0.339 294 W C -0.505 176.175 176.519 0.269 0.000 1.124 294 W CA -0.430 57.019 57.345 0.173 0.000 1.262 294 W CB 1.213 30.713 29.460 0.068 0.000 1.251 294 W HN 0.534 nan 8.180 nan 0.000 0.597 295 F N 0.082 120.194 119.950 0.271 0.000 2.588 295 F HA 0.577 5.104 4.527 0.000 0.000 0.310 295 F C -0.815 175.063 175.800 0.129 0.000 1.082 295 F CA -2.703 55.387 58.000 0.150 0.000 0.929 295 F CB 1.110 40.164 39.000 0.091 0.000 1.254 295 F HN 0.257 nan 8.300 nan 0.000 0.455 296 K N 2.316 122.732 120.400 0.026 0.000 2.234 296 K HA 0.511 4.831 4.320 0.000 0.000 0.282 296 K C -1.427 175.097 176.600 -0.127 0.000 1.039 296 K CA 0.005 56.239 56.287 -0.089 0.000 0.928 296 K CB 0.685 33.178 32.500 -0.011 0.000 1.039 296 K HN 0.904 nan 8.250 nan 0.000 0.470 297 D N 0.000 120.291 120.400 -0.182 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 297 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683