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 2zqn_1_A DATA FIRST_RESID 130 DATA SEQUENCE KPKFFYIKSE LNGKVLDIEG QNPAPGSKII TWDQKKGPTA VNQLWYTDQQ DATA SEQUENCE GVIRSKLNDF AIDASHEQIE TQPFDPNNPK RAWIVSGNTI AQLSDRDIVL DATA SEQUENCE DIIKSDKEAG AHICAWKQHG GPNQKFIIES E 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 130 K HA 0.000 nan 4.320 nan 0.000 0.191 130 K C 0.000 176.454 176.600 -0.244 0.000 0.988 130 K CA 0.000 56.197 56.287 -0.151 0.000 0.838 130 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 131 P HA 0.348 nan 4.420 nan 0.000 0.277 131 P C -1.164 175.692 177.300 -0.739 0.000 1.240 131 P CA -0.388 62.407 63.100 -0.508 0.000 0.798 131 P CB 0.863 32.173 31.700 -0.651 0.000 0.979 132 K N 1.498 121.629 120.400 -0.448 0.000 2.143 132 K HA 0.404 4.724 4.320 0.001 0.000 0.272 132 K C -0.176 176.208 176.600 -0.360 0.000 1.001 132 K CA -0.210 55.866 56.287 -0.351 0.000 0.915 132 K CB 0.448 32.906 32.500 -0.071 0.000 1.047 132 K HN 0.365 nan 8.250 nan 0.000 0.458 133 F N 2.318 122.299 119.950 0.051 0.000 2.440 133 F HA 0.500 5.028 4.527 0.002 0.000 0.328 133 F C 0.396 176.249 175.800 0.088 0.000 1.070 133 F CA -0.845 57.144 58.000 -0.018 0.000 1.011 133 F CB 0.720 39.629 39.000 -0.151 0.000 1.226 133 F HN 0.410 nan 8.300 nan 0.000 0.491 134 F N -1.068 119.037 119.950 0.260 0.000 2.613 134 F HA 0.695 5.223 4.527 0.001 0.000 0.314 134 F C -1.770 174.134 175.800 0.174 0.000 1.075 134 F CA -2.048 56.072 58.000 0.199 0.000 0.945 134 F CB 0.603 39.730 39.000 0.212 0.000 1.310 134 F HN 0.286 nan 8.300 nan 0.000 0.467 135 Y N 1.651 122.249 120.300 0.496 0.000 2.307 135 Y HA 0.576 5.127 4.550 0.001 0.000 0.324 135 Y C 0.216 176.423 175.900 0.512 0.000 1.238 135 Y CA -0.658 57.719 58.100 0.462 0.000 1.280 135 Y CB 1.117 39.758 38.460 0.301 0.000 1.248 135 Y HN 0.457 nan 8.280 nan 0.000 0.508 136 I N 3.282 124.177 120.570 0.543 0.000 2.337 136 I HA 0.248 4.418 4.170 0.001 0.000 0.285 136 I C -0.397 175.917 176.117 0.327 0.000 1.041 136 I CA -0.574 60.897 61.300 0.286 0.000 1.199 136 I CB 0.778 38.707 38.000 -0.118 0.000 1.370 136 I HN 0.434 nan 8.210 nan 0.000 0.470 137 K N 4.940 125.549 120.400 0.349 0.000 2.235 137 K HA 0.365 4.685 4.320 0.001 0.000 0.266 137 K C -0.132 176.653 176.600 0.308 0.000 0.980 137 K CA -0.381 56.082 56.287 0.293 0.000 0.849 137 K CB 1.528 34.137 32.500 0.181 0.000 1.098 137 K HN 0.511 nan 8.250 nan 0.000 0.445 138 S N 2.997 118.840 115.700 0.238 0.000 2.531 138 S HA 0.038 4.509 4.470 0.001 0.000 0.279 138 S C 0.769 175.308 174.600 -0.100 0.000 1.305 138 S CA -0.317 57.847 58.200 -0.060 0.000 1.058 138 S CB 0.734 63.901 63.200 -0.056 0.000 0.899 138 S HN 0.693 nan 8.310 nan 0.000 0.493 139 E N 3.388 123.471 120.200 -0.195 0.000 2.482 139 E HA -0.063 4.288 4.350 0.001 0.000 0.196 139 E C 1.510 178.040 176.600 -0.117 0.000 1.047 139 E CA 0.208 56.536 56.400 -0.121 0.000 0.869 139 E CB -0.069 29.563 29.700 -0.113 0.000 0.836 139 E HN 0.668 nan 8.360 nan 0.000 0.520 140 L N 2.011 123.142 121.223 -0.153 0.000 2.056 140 L HA -0.153 4.188 4.340 0.001 0.000 0.207 140 L C 1.064 177.891 176.870 -0.072 0.000 1.078 140 L CA 1.907 56.681 54.840 -0.110 0.000 0.749 140 L CB 0.048 42.033 42.059 -0.123 0.000 0.901 140 L HN 0.138 nan 8.230 nan 0.000 0.433 141 N N -2.931 115.732 118.700 -0.061 0.000 1.938 141 N HA 0.178 4.919 4.740 0.001 0.000 0.225 141 N C 1.013 176.501 175.510 -0.037 0.000 1.400 141 N CA 0.518 53.540 53.050 -0.046 0.000 0.772 141 N CB -0.089 38.370 38.487 -0.046 0.000 1.124 141 N HN 0.206 nan 8.380 nan 0.000 0.513 142 G N 0.555 109.340 108.800 -0.025 0.000 2.184 142 G HA2 -0.349 3.611 3.960 0.001 0.000 0.264 142 G HA3 -0.349 3.611 3.960 0.001 0.000 0.264 142 G C -0.218 174.684 174.900 0.003 0.000 0.975 142 G CA 0.696 45.788 45.100 -0.012 0.000 0.642 142 G HN 0.500 nan 8.290 nan 0.000 0.536 143 K N -0.097 120.313 120.400 0.017 0.000 2.107 143 K HA 0.625 4.945 4.320 0.001 0.000 0.251 143 K C 0.657 177.340 176.600 0.138 0.000 1.012 143 K CA -0.023 56.293 56.287 0.049 0.000 0.920 143 K CB 1.931 34.449 32.500 0.030 0.000 1.033 143 K HN 0.652 nan 8.250 nan 0.000 0.478 144 V N -1.351 118.679 119.914 0.193 0.000 2.960 144 V HA 0.461 4.582 4.120 0.001 0.000 0.315 144 V C -0.292 175.991 176.094 0.315 0.000 1.087 144 V CA -1.284 61.185 62.300 0.282 0.000 0.982 144 V CB 1.183 33.208 31.823 0.337 0.000 1.039 144 V HN 0.557 nan 8.190 nan 0.000 0.437 145 L N 2.609 124.020 121.223 0.314 0.000 2.426 145 L HA 0.491 4.832 4.340 0.001 0.000 0.271 145 L C -0.175 176.984 176.870 0.481 0.000 1.169 145 L CA 0.460 55.468 54.840 0.280 0.000 0.836 145 L CB 0.567 42.610 42.059 -0.027 0.000 1.112 145 L HN 0.889 nan 8.230 nan 0.000 0.465 146 D N 3.520 124.137 120.400 0.363 0.000 2.966 146 D HA 0.277 4.918 4.640 0.001 0.000 0.222 146 D C -0.796 175.577 176.300 0.121 0.000 1.292 146 D CA -0.485 53.650 54.000 0.224 0.000 0.907 146 D CB 1.827 42.743 40.800 0.194 0.000 1.621 146 D HN 0.273 nan 8.370 nan 0.000 0.557 147 I N 2.890 123.470 120.570 0.016 0.000 2.363 147 I HA 0.067 4.238 4.170 0.001 0.000 0.292 147 I C 1.109 177.152 176.117 -0.124 0.000 1.075 147 I CA -0.248 61.030 61.300 -0.038 0.000 1.333 147 I CB 0.533 38.465 38.000 -0.113 0.000 1.415 147 I HN 0.338 nan 8.210 nan 0.000 0.502 148 E N 6.092 126.222 120.200 -0.117 0.000 2.694 148 E HA -0.034 4.317 4.350 0.001 0.000 0.250 148 E C 1.231 177.706 176.600 -0.208 0.000 0.963 148 E CA 0.852 57.129 56.400 -0.205 0.000 0.949 148 E CB 0.244 29.866 29.700 -0.131 0.000 0.911 148 E HN 0.919 nan 8.360 nan 0.000 0.500 149 G N 4.254 112.880 108.800 -0.291 0.000 2.168 149 G HA2 -0.395 3.566 3.960 0.001 0.000 0.257 149 G HA3 -0.395 3.566 3.960 0.001 0.000 0.257 149 G C 0.300 175.093 174.900 -0.178 0.000 0.997 149 G CA 0.479 45.444 45.100 -0.224 0.000 0.708 149 G HN 0.800 nan 8.290 nan 0.000 0.520 150 Q N -2.047 117.639 119.800 -0.190 0.000 2.481 150 Q HA -0.241 4.099 4.340 0.001 0.000 0.272 150 Q C 0.273 176.178 176.000 -0.159 0.000 1.157 150 Q CA 0.928 56.627 55.803 -0.174 0.000 0.935 150 Q CB -1.508 27.137 28.738 -0.154 0.000 1.338 150 Q HN 0.675 nan 8.270 nan 0.000 0.494 151 N N 1.738 120.352 118.700 -0.143 0.000 2.411 151 N HA 0.110 4.850 4.740 0.001 0.000 0.259 151 N C -1.469 173.952 175.510 -0.148 0.000 1.103 151 N CA -1.802 51.177 53.050 -0.119 0.000 0.954 151 N CB 0.974 39.411 38.487 -0.085 0.000 1.085 151 N HN 0.018 nan 8.380 nan 0.000 0.485 152 P HA 0.106 nan 4.420 nan 0.000 0.249 152 P C -0.213 176.942 177.300 -0.241 0.000 1.229 152 P CA 0.037 62.969 63.100 -0.279 0.000 0.788 152 P CB 0.161 31.705 31.700 -0.260 0.000 1.072 153 A N 2.392 125.171 122.820 -0.068 0.000 2.386 153 A HA 0.458 4.779 4.320 0.001 0.000 0.248 153 A C -2.119 175.592 177.584 0.212 0.000 1.082 153 A CA -1.486 50.592 52.037 0.068 0.000 0.789 153 A CB -0.744 18.283 19.000 0.044 0.000 1.025 153 A HN 0.056 nan 8.150 nan 0.000 0.490 154 P HA 0.223 nan 4.420 nan 0.000 0.269 154 P C 0.796 178.198 177.300 0.170 0.000 1.215 154 P CA 1.402 64.710 63.100 0.347 0.000 0.780 154 P CB 0.754 32.558 31.700 0.173 0.000 0.898 155 G N 1.064 109.953 108.800 0.148 0.000 2.179 155 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 155 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 155 G C 0.186 175.123 174.900 0.062 0.000 0.977 155 G CA 0.029 45.178 45.100 0.080 0.000 0.641 155 G HN 0.609 nan 8.290 nan 0.000 0.533 156 S N 1.651 117.402 115.700 0.084 0.000 2.548 156 S HA 0.451 4.921 4.470 0.001 0.000 0.277 156 S C 0.625 175.266 174.600 0.069 0.000 1.315 156 S CA -0.367 57.863 58.200 0.050 0.000 1.050 156 S CB 1.195 64.408 63.200 0.021 0.000 0.918 156 S HN 0.343 nan 8.310 nan 0.000 0.497 157 K N 2.359 122.800 120.400 0.068 0.000 2.326 157 K HA 0.272 4.592 4.320 0.001 0.000 0.275 157 K C -0.106 176.551 176.600 0.095 0.000 1.018 157 K CA 0.024 56.380 56.287 0.116 0.000 0.962 157 K CB 0.586 33.221 32.500 0.225 0.000 0.953 157 K HN 0.540 nan 8.250 nan 0.000 0.475 158 I N 4.976 125.610 120.570 0.107 0.000 2.342 158 I HA 0.266 4.437 4.170 0.001 0.000 0.291 158 I C 0.670 176.817 176.117 0.051 0.000 1.010 158 I CA -0.436 60.921 61.300 0.096 0.000 1.308 158 I CB 0.405 38.454 38.000 0.083 0.000 1.400 158 I HN 0.471 nan 8.210 nan 0.000 0.488 159 I N 1.994 122.583 120.570 0.032 0.000 3.145 159 I HA 0.625 4.796 4.170 0.001 0.000 0.313 159 I C 0.047 176.227 176.117 0.105 0.000 1.122 159 I CA -0.755 60.530 61.300 -0.024 0.000 0.987 159 I CB 2.242 40.163 38.000 -0.132 0.000 1.236 159 I HN 0.476 nan 8.210 nan 0.000 0.453 160 T N -0.566 114.067 114.554 0.130 0.000 2.910 160 T HA 0.395 4.746 4.350 0.001 0.000 0.293 160 T C -0.722 174.192 174.700 0.358 0.000 1.015 160 T CA -0.318 61.906 62.100 0.208 0.000 1.094 160 T CB 1.307 70.261 68.868 0.144 0.000 0.968 160 T HN 0.753 nan 8.240 nan 0.000 0.521 161 W N 0.755 122.084 121.300 0.048 0.000 3.146 161 W HA 0.230 4.891 4.660 0.001 0.000 0.319 161 W C -1.420 175.123 176.519 0.039 0.000 1.258 161 W CA -0.777 56.588 57.345 0.032 0.000 1.189 161 W CB 1.855 31.334 29.460 0.033 0.000 1.412 161 W HN 0.646 nan 8.180 nan 0.000 0.567 162 D N 2.775 122.953 120.400 -0.370 0.000 2.455 162 D HA -0.025 4.616 4.640 0.001 0.000 0.241 162 D C 0.251 176.569 176.300 0.030 0.000 1.138 162 D CA 0.665 54.548 54.000 -0.195 0.000 0.877 162 D CB 0.931 41.542 40.800 -0.314 0.000 1.187 162 D HN 0.210 nan 8.370 nan 0.000 0.451 163 Q N 2.022 121.827 119.800 0.010 0.000 2.300 163 Q HA 0.020 4.361 4.340 0.001 0.000 0.280 163 Q C -0.542 175.480 176.000 0.036 0.000 1.033 163 Q CA 0.245 56.054 55.803 0.009 0.000 0.903 163 Q CB 0.509 29.150 28.738 -0.162 0.000 1.195 163 Q HN 0.204 nan 8.270 nan 0.000 0.386 164 K N 3.350 123.828 120.400 0.129 0.000 2.123 164 K HA 0.439 4.760 4.320 0.001 0.000 0.259 164 K C -0.778 175.915 176.600 0.154 0.000 0.960 164 K CA -0.866 55.499 56.287 0.130 0.000 0.872 164 K CB 1.297 33.891 32.500 0.157 0.000 1.079 164 K HN 0.406 nan 8.250 nan 0.000 0.440 165 K N 1.000 121.466 120.400 0.110 0.000 2.318 165 K HA 0.599 4.920 4.320 0.001 0.000 0.249 165 K C 0.132 176.788 176.600 0.094 0.000 0.942 165 K CA -0.598 55.771 56.287 0.137 0.000 0.808 165 K CB 1.933 34.481 32.500 0.082 0.000 1.189 165 K HN 0.885 nan 8.250 nan 0.000 0.428 166 G N 2.148 111.002 108.800 0.090 0.000 2.526 166 G HA2 -0.175 3.786 3.960 0.001 0.000 0.250 166 G HA3 -0.175 3.786 3.960 0.001 0.000 0.250 166 G C -2.224 172.680 174.900 0.006 0.000 1.289 166 G CA -0.782 44.343 45.100 0.041 0.000 0.947 166 G HN 0.363 nan 8.290 nan 0.000 0.517 167 P HA 0.006 nan 4.420 nan 0.000 0.222 167 P C 1.969 179.231 177.300 -0.063 0.000 1.147 167 P CA 2.533 65.604 63.100 -0.049 0.000 0.790 167 P CB -0.119 31.557 31.700 -0.040 0.000 0.780 168 T N -4.044 110.489 114.554 -0.035 0.000 3.148 168 T HA 0.212 4.563 4.350 0.001 0.000 0.253 168 T C 1.542 176.217 174.700 -0.041 0.000 1.134 168 T CA 0.473 62.548 62.100 -0.041 0.000 1.051 168 T CB -0.719 68.140 68.868 -0.016 0.000 0.959 168 T HN -0.004 nan 8.240 nan 0.000 0.525 169 A N 0.757 123.558 122.820 -0.032 0.000 2.235 169 A HA 0.345 4.666 4.320 0.001 0.000 0.208 169 A C 2.264 179.748 177.584 -0.167 0.000 1.172 169 A CA 0.459 52.487 52.037 -0.015 0.000 0.786 169 A CB -0.856 18.197 19.000 0.090 0.000 0.804 169 A HN 0.416 nan 8.150 nan 0.000 0.479 170 V N 2.131 121.911 119.914 -0.223 0.000 2.324 170 V HA -0.277 3.844 4.120 0.001 0.000 0.250 170 V C 2.116 177.962 176.094 -0.414 0.000 1.060 170 V CA 2.598 64.692 62.300 -0.345 0.000 1.042 170 V CB -0.668 30.975 31.823 -0.299 0.000 0.650 170 V HN 0.914 nan 8.190 nan 0.000 0.450 171 N N -0.528 117.978 118.700 -0.324 0.000 2.461 171 N HA -0.091 4.650 4.740 0.001 0.000 0.188 171 N C 1.307 176.605 175.510 -0.354 0.000 1.134 171 N CA 0.676 53.508 53.050 -0.364 0.000 0.878 171 N CB -0.021 38.314 38.487 -0.253 0.000 0.972 171 N HN 0.705 nan 8.380 nan 0.000 0.456 172 Q N 0.034 119.662 119.800 -0.287 0.000 2.217 172 Q HA 0.363 4.703 4.340 0.001 0.000 0.217 172 Q C -0.201 175.550 176.000 -0.415 0.000 0.844 172 Q CA -0.094 55.638 55.803 -0.119 0.000 0.957 172 Q CB 1.140 30.021 28.738 0.240 0.000 1.127 172 Q HN 0.302 nan 8.270 nan 0.000 0.503 173 L N 0.569 121.334 121.223 -0.765 0.000 2.322 173 L HA 0.497 4.837 4.340 0.001 0.000 0.279 173 L C -1.037 175.259 176.870 -0.958 0.000 1.036 173 L CA -0.669 53.708 54.840 -0.772 0.000 0.807 173 L CB 0.880 42.529 42.059 -0.684 0.000 1.226 173 L HN 0.060 nan 8.230 nan 0.000 0.433 174 W N 1.926 122.977 121.300 -0.416 0.000 3.029 174 W HA 0.599 5.259 4.660 0.001 0.000 0.339 174 W C -0.783 175.337 176.519 -0.666 0.000 1.198 174 W CA -0.509 56.513 57.345 -0.538 0.000 1.148 174 W CB 1.377 30.400 29.460 -0.728 0.000 1.451 174 W HN 0.339 nan 8.180 nan 0.000 0.564 175 Y N -1.672 118.482 120.300 -0.242 0.000 2.655 175 Y HA 0.830 5.381 4.550 0.001 0.000 0.336 175 Y C -0.490 175.504 175.900 0.156 0.000 1.154 175 Y CA -1.727 56.301 58.100 -0.121 0.000 1.055 175 Y CB 0.839 39.250 38.460 -0.082 0.000 1.295 175 Y HN 0.364 nan 8.280 nan 0.000 0.465 176 T N -0.301 114.470 114.554 0.362 0.000 2.824 176 T HA 0.467 4.818 4.350 0.001 0.000 0.280 176 T C -0.486 174.340 174.700 0.209 0.000 0.995 176 T CA -0.664 61.536 62.100 0.167 0.000 1.009 176 T CB 1.290 70.268 68.868 0.184 0.000 0.955 176 T HN 0.804 nan 8.240 nan 0.000 0.452 177 D N 1.844 122.274 120.400 0.050 0.000 2.380 177 D HA 0.038 4.679 4.640 0.001 0.000 0.254 177 D C 1.238 177.580 176.300 0.069 0.000 1.288 177 D CA -0.491 53.579 54.000 0.116 0.000 1.008 177 D CB 0.354 41.141 40.800 -0.023 0.000 1.099 177 D HN 0.620 nan 8.370 nan 0.000 0.537 178 Q N -1.438 118.397 119.800 0.058 0.000 2.364 178 Q HA -0.151 4.190 4.340 0.001 0.000 0.209 178 Q C 1.014 177.028 176.000 0.024 0.000 0.977 178 Q CA 1.065 56.892 55.803 0.040 0.000 0.885 178 Q CB -0.080 28.681 28.738 0.038 0.000 0.941 178 Q HN 0.440 nan 8.270 nan 0.000 0.464 179 Q N -1.234 118.570 119.800 0.006 0.000 2.247 179 Q HA 0.179 4.520 4.340 0.001 0.000 0.204 179 Q C 0.741 176.735 176.000 -0.009 0.000 0.872 179 Q CA 0.598 56.402 55.803 0.003 0.000 0.951 179 Q CB 1.108 29.852 28.738 0.010 0.000 1.099 179 Q HN 0.437 nan 8.270 nan 0.000 0.501 180 G N -0.785 108.011 108.800 -0.007 0.000 2.141 180 G HA2 -0.219 3.742 3.960 0.001 0.000 0.231 180 G HA3 -0.219 3.742 3.960 0.001 0.000 0.231 180 G C -0.120 174.771 174.900 -0.015 0.000 0.984 180 G CA 0.042 45.144 45.100 0.003 0.000 0.660 180 G HN 0.195 nan 8.290 nan 0.000 0.525 181 V N 1.831 121.697 119.914 -0.080 0.000 2.481 181 V HA 0.495 4.616 4.120 0.001 0.000 0.286 181 V C 1.203 177.217 176.094 -0.134 0.000 1.042 181 V CA -0.749 61.472 62.300 -0.132 0.000 0.928 181 V CB 1.604 33.236 31.823 -0.319 0.000 0.986 181 V HN 0.315 nan 8.190 nan 0.000 0.462 182 I N 6.388 126.940 120.570 -0.029 0.000 2.618 182 I HA 0.234 4.405 4.170 0.001 0.000 0.284 182 I C 0.427 176.490 176.117 -0.090 0.000 1.146 182 I CA 0.283 61.581 61.300 -0.002 0.000 1.425 182 I CB 0.087 38.144 38.000 0.095 0.000 1.383 182 I HN 0.521 nan 8.210 nan 0.000 0.562 183 R N 3.968 124.308 120.500 -0.267 0.000 2.795 183 R HA 0.416 4.756 4.340 0.001 0.000 0.275 183 R C -0.747 175.495 176.300 -0.096 0.000 0.981 183 R CA -0.948 54.996 56.100 -0.260 0.000 0.917 183 R CB 1.724 31.641 30.300 -0.639 0.000 1.202 183 R HN 0.542 nan 8.270 nan 0.000 0.469 184 S N 0.597 116.318 115.700 0.036 0.000 2.548 184 S HA 0.043 4.514 4.470 0.001 0.000 0.277 184 S C 1.210 175.734 174.600 -0.127 0.000 1.315 184 S CA -0.283 57.735 58.200 -0.303 0.000 1.050 184 S CB 0.763 63.715 63.200 -0.414 0.000 0.918 184 S HN 0.639 nan 8.310 nan 0.000 0.497 185 K N 3.272 123.535 120.400 -0.228 0.000 2.147 185 K HA -0.126 4.195 4.320 0.001 0.000 0.205 185 K C 1.827 178.272 176.600 -0.259 0.000 1.049 185 K CA 1.345 57.519 56.287 -0.189 0.000 0.936 185 K CB -0.259 31.812 32.500 -0.714 0.000 0.722 185 K HN 0.647 nan 8.250 nan 0.000 0.446 186 L N 2.008 123.014 121.223 -0.361 0.000 2.042 186 L HA -0.193 4.148 4.340 0.001 0.000 0.210 186 L C 0.812 177.514 176.870 -0.280 0.000 1.076 186 L CA 2.154 56.795 54.840 -0.331 0.000 0.749 186 L CB -0.317 41.516 42.059 -0.376 0.000 0.893 186 L HN 0.507 nan 8.230 nan 0.000 0.432 187 N N -4.157 114.365 118.700 -0.297 0.000 2.081 187 N HA 0.054 4.795 4.740 0.001 0.000 0.230 187 N C -0.200 175.282 175.510 -0.047 0.000 1.351 187 N CA 0.402 53.247 53.050 -0.342 0.000 0.840 187 N CB -0.177 37.743 38.487 -0.944 0.000 1.189 187 N HN 0.184 nan 8.380 nan 0.000 0.503 188 D N -0.289 120.168 120.400 0.094 0.000 2.983 188 D HA -0.190 4.451 4.640 0.001 0.000 0.225 188 D C -0.823 175.715 176.300 0.397 0.000 1.174 188 D CA 0.802 54.970 54.000 0.280 0.000 0.831 188 D CB -1.336 39.650 40.800 0.311 0.000 1.104 188 D HN 0.217 nan 8.370 nan 0.000 0.421 189 F N 0.779 120.773 119.950 0.073 0.000 2.406 189 F HA 0.496 5.024 4.527 0.001 0.000 0.327 189 F C 1.479 177.359 175.800 0.132 0.000 1.153 189 F CA -1.128 56.937 58.000 0.109 0.000 1.218 189 F CB 0.245 39.299 39.000 0.089 0.000 1.215 189 F HN -0.077 nan 8.300 nan 0.000 0.570 190 A N 2.346 125.380 122.820 0.358 0.000 2.257 190 A HA 0.558 4.879 4.320 0.001 0.000 0.289 190 A C -0.035 177.733 177.584 0.306 0.000 1.095 190 A CA -0.614 51.614 52.037 0.318 0.000 0.836 190 A CB 0.097 19.358 19.000 0.434 0.000 1.111 190 A HN 0.614 nan 8.150 nan 0.000 0.497 191 I N 1.231 121.950 120.570 0.249 0.000 2.529 191 I HA 0.133 4.303 4.170 0.001 0.000 0.284 191 I C 0.006 176.224 176.117 0.168 0.000 1.082 191 I CA 0.290 61.637 61.300 0.079 0.000 1.406 191 I CB 0.667 38.518 38.000 -0.247 0.000 1.405 191 I HN 0.630 nan 8.210 nan 0.000 0.548 192 D N 5.686 126.149 120.400 0.104 0.000 2.649 192 D HA 0.442 5.083 4.640 0.001 0.000 0.249 192 D C -0.755 175.631 176.300 0.145 0.000 1.112 192 D CA -0.491 53.627 54.000 0.195 0.000 0.850 192 D CB 2.212 43.112 40.800 0.166 0.000 1.399 192 D HN 0.595 nan 8.370 nan 0.000 0.503 193 A N 2.937 125.911 122.820 0.256 0.000 2.911 193 A HA 0.269 4.590 4.320 0.001 0.000 0.304 193 A C 1.218 178.895 177.584 0.154 0.000 1.144 193 A CA -0.333 51.828 52.037 0.206 0.000 0.988 193 A CB 0.126 19.339 19.000 0.356 0.000 1.141 193 A HN 0.434 nan 8.150 nan 0.000 0.552 194 S N -0.067 115.688 115.700 0.091 0.000 2.423 194 S HA -0.015 4.456 4.470 0.001 0.000 0.231 194 S C 0.695 175.145 174.600 -0.251 0.000 1.014 194 S CA 1.130 59.279 58.200 -0.085 0.000 0.965 194 S CB -0.218 62.894 63.200 -0.147 0.000 0.785 194 S HN 0.830 nan 8.310 nan 0.000 0.495 195 H N -0.442 118.667 119.070 0.064 0.000 2.771 195 H HA 0.374 4.930 4.556 0.001 0.000 0.344 195 H C 0.936 176.301 175.328 0.062 0.000 1.260 195 H CA -0.800 55.279 56.048 0.051 0.000 1.276 195 H CB 0.701 30.484 29.762 0.034 0.000 1.881 195 H HN -0.167 nan 8.280 nan 0.000 0.615 196 E N 0.461 120.782 120.200 0.203 0.000 2.106 196 E HA -0.100 4.251 4.350 0.001 0.000 0.192 196 E C -0.217 176.459 176.600 0.127 0.000 0.984 196 E CA 1.098 57.588 56.400 0.150 0.000 0.806 196 E CB 0.178 29.952 29.700 0.123 0.000 0.750 196 E HN 0.526 nan 8.360 nan 0.000 0.458 197 Q N 0.727 120.588 119.800 0.101 0.000 2.256 197 Q HA 0.365 4.706 4.340 0.001 0.000 0.257 197 Q C 0.219 176.270 176.000 0.086 0.000 0.936 197 Q CA -0.514 55.332 55.803 0.071 0.000 0.903 197 Q CB 1.926 30.656 28.738 -0.014 0.000 1.263 197 Q HN 0.173 nan 8.270 nan 0.000 0.440 198 I N -0.487 120.114 120.570 0.052 0.000 2.696 198 I HA 0.253 4.424 4.170 0.001 0.000 0.284 198 I C 0.014 176.160 176.117 0.048 0.000 1.129 198 I CA -0.022 61.280 61.300 0.002 0.000 1.410 198 I CB 0.507 38.409 38.000 -0.162 0.000 1.399 198 I HN 0.692 nan 8.210 nan 0.000 0.579 199 E N 3.087 123.325 120.200 0.065 0.000 2.460 199 E HA 0.498 4.849 4.350 0.001 0.000 0.277 199 E C -1.235 175.448 176.600 0.137 0.000 1.010 199 E CA -1.043 55.419 56.400 0.102 0.000 0.838 199 E CB 1.459 31.219 29.700 0.100 0.000 1.448 199 E HN 0.714 nan 8.360 nan 0.000 0.462 200 T N -0.384 114.284 114.554 0.189 0.000 2.882 200 T HA 0.525 4.876 4.350 0.001 0.000 0.287 200 T C -0.240 174.632 174.700 0.287 0.000 0.992 200 T CA -0.781 61.495 62.100 0.293 0.000 1.076 200 T CB 1.313 70.400 68.868 0.365 0.000 0.961 200 T HN 0.377 nan 8.240 nan 0.000 0.490 201 Q N 1.247 121.167 119.800 0.201 0.000 2.377 201 Q HA 0.412 4.752 4.340 0.001 0.000 0.279 201 Q C -3.014 172.728 176.000 -0.430 0.000 1.049 201 Q CA -2.202 53.540 55.803 -0.102 0.000 0.825 201 Q CB 2.238 30.965 28.738 -0.018 0.000 1.401 201 Q HN 0.444 nan 8.270 nan 0.000 0.404 202 P HA -0.030 nan 4.420 nan 0.000 0.265 202 P C -0.334 176.876 177.300 -0.150 0.000 1.187 202 P CA 0.032 62.717 63.100 -0.692 0.000 0.766 202 P CB 0.155 31.520 31.700 -0.558 0.000 0.820 203 F N 3.417 123.307 119.950 -0.101 0.000 2.572 203 F HA 0.156 4.684 4.527 0.002 0.000 0.370 203 F C 0.441 176.224 175.800 -0.029 0.000 1.103 203 F CA 0.361 58.352 58.000 -0.016 0.000 1.286 203 F CB 0.091 39.112 39.000 0.036 0.000 1.105 203 F HN 0.194 nan 8.300 nan 0.000 0.583 204 D N 8.023 127.883 120.400 -0.899 0.000 2.620 204 D HA 0.300 4.941 4.640 0.001 0.000 0.252 204 D C -2.122 173.524 176.300 -1.090 0.000 1.207 204 D CA -2.192 51.359 54.000 -0.748 0.000 0.884 204 D CB 2.143 42.725 40.800 -0.362 0.000 1.262 204 D HN 0.233 nan 8.370 nan 0.000 0.552 205 P HA -0.014 nan 4.420 nan 0.000 0.230 205 P C -0.015 177.128 177.300 -0.261 0.000 1.158 205 P CA 0.648 63.414 63.100 -0.557 0.000 0.769 205 P CB 0.314 31.922 31.700 -0.153 0.000 0.807 206 N N -0.727 117.826 118.700 -0.246 0.000 2.214 206 N HA 0.033 4.774 4.740 0.001 0.000 0.214 206 N C 0.147 175.576 175.510 -0.134 0.000 1.132 206 N CA -0.206 52.758 53.050 -0.143 0.000 0.856 206 N CB -0.091 38.332 38.487 -0.107 0.000 1.020 206 N HN -0.049 nan 8.380 nan 0.000 0.509 207 N N 1.470 120.066 118.700 -0.173 0.000 2.558 207 N HA 0.187 4.928 4.740 0.001 0.000 0.242 207 N C -1.848 173.612 175.510 -0.083 0.000 0.979 207 N CA -2.246 50.734 53.050 -0.117 0.000 0.931 207 N CB 1.365 39.780 38.487 -0.121 0.000 1.122 207 N HN -0.021 nan 8.380 nan 0.000 0.508 208 P HA -0.117 nan 4.420 nan 0.000 0.221 208 P C 0.588 177.834 177.300 -0.091 0.000 1.145 208 P CA 0.842 63.889 63.100 -0.088 0.000 0.795 208 P CB 0.518 32.163 31.700 -0.090 0.000 0.775 209 K N -0.039 120.358 120.400 -0.005 0.000 2.504 209 K HA -0.006 4.315 4.320 0.001 0.000 0.195 209 K C 1.684 178.464 176.600 0.300 0.000 1.036 209 K CA 0.535 56.897 56.287 0.125 0.000 0.984 209 K CB -0.039 32.533 32.500 0.120 0.000 0.788 209 K HN 0.324 nan 8.250 nan 0.000 0.488 210 R N -0.459 120.155 120.500 0.191 0.000 2.508 210 R HA 0.242 4.583 4.340 0.001 0.000 0.300 210 R C -0.107 176.442 176.300 0.415 0.000 0.970 210 R CA -0.067 56.237 56.100 0.340 0.000 1.102 210 R CB 1.116 31.543 30.300 0.211 0.000 1.246 210 R HN -0.099 nan 8.270 nan 0.000 0.539 211 A N 0.939 123.836 122.820 0.128 0.000 2.316 211 A HA 0.447 4.768 4.320 0.001 0.000 0.324 211 A C -1.468 175.920 177.584 -0.327 0.000 1.375 211 A CA -0.477 51.610 52.037 0.084 0.000 0.882 211 A CB 0.072 19.148 19.000 0.126 0.000 1.152 211 A HN 0.215 nan 8.150 nan 0.000 0.512 212 W N 2.391 123.710 121.300 0.031 0.000 2.606 212 W HA 0.692 5.353 4.660 0.001 0.000 0.332 212 W C 0.013 176.512 176.519 -0.033 0.000 1.052 212 W CA -0.560 56.776 57.345 -0.015 0.000 1.223 212 W CB 1.420 30.850 29.460 -0.051 0.000 1.383 212 W HN 0.657 nan 8.180 nan 0.000 0.524 213 I N -0.497 120.158 120.570 0.141 0.000 2.934 213 I HA 0.703 4.873 4.170 0.001 0.000 0.306 213 I C -0.677 175.478 176.117 0.063 0.000 1.110 213 I CA -1.592 59.748 61.300 0.067 0.000 1.019 213 I CB 1.501 39.505 38.000 0.006 0.000 1.227 213 I HN -0.030 nan 8.210 nan 0.000 0.434 214 V N 2.813 122.737 119.914 0.017 0.000 2.572 214 V HA 0.211 4.331 4.120 0.001 0.000 0.291 214 V C 0.470 176.560 176.094 -0.008 0.000 1.039 214 V CA 0.308 62.593 62.300 -0.027 0.000 1.055 214 V CB 0.892 32.641 31.823 -0.123 0.000 0.969 214 V HN 0.779 nan 8.190 nan 0.000 0.482 215 S N 3.961 119.669 115.700 0.013 0.000 2.652 215 S HA 0.595 5.066 4.470 0.001 0.000 0.252 215 S C 0.530 175.143 174.600 0.023 0.000 1.219 215 S CA 0.354 58.563 58.200 0.016 0.000 1.151 215 S CB 0.308 63.524 63.200 0.027 0.000 1.080 215 S HN 1.622 nan 8.310 nan 0.000 0.481 216 G N 4.945 113.749 108.800 0.007 0.000 2.665 216 G HA2 -0.322 3.638 3.960 0.001 0.000 0.326 216 G HA3 -0.322 3.638 3.960 0.001 0.000 0.326 216 G C 0.279 175.194 174.900 0.025 0.000 1.231 216 G CA 0.574 45.682 45.100 0.012 0.000 0.992 216 G HN 0.688 nan 8.290 nan 0.000 0.549 217 N N 2.431 121.157 118.700 0.044 0.000 2.376 217 N HA 0.290 5.031 4.740 0.001 0.000 0.249 217 N C 0.448 176.030 175.510 0.120 0.000 1.140 217 N CA 1.073 54.164 53.050 0.068 0.000 0.870 217 N CB 0.577 39.091 38.487 0.044 0.000 1.124 217 N HN 1.003 nan 8.380 nan 0.000 0.505 218 T N -2.565 112.068 114.554 0.131 0.000 2.887 218 T HA 0.563 4.914 4.350 0.001 0.000 0.292 218 T C -0.583 174.210 174.700 0.155 0.000 1.087 218 T CA -0.729 61.490 62.100 0.198 0.000 1.009 218 T CB 1.953 70.912 68.868 0.151 0.000 1.203 218 T HN -0.204 nan 8.240 nan 0.000 0.518 219 I N 1.792 122.456 120.570 0.157 0.000 2.354 219 I HA 0.631 4.802 4.170 0.001 0.000 0.286 219 I C 0.402 176.682 176.117 0.272 0.000 1.007 219 I CA -0.868 60.493 61.300 0.102 0.000 1.167 219 I CB 0.441 38.370 38.000 -0.119 0.000 1.320 219 I HN 1.042 nan 8.210 nan 0.000 0.458 220 A N 5.962 128.935 122.820 0.255 0.000 2.337 220 A HA 0.566 4.887 4.320 0.001 0.000 0.331 220 A C -0.170 177.405 177.584 -0.015 0.000 1.137 220 A CA -0.646 51.507 52.037 0.193 0.000 0.807 220 A CB 1.311 20.350 19.000 0.064 0.000 1.250 220 A HN 0.702 nan 8.150 nan 0.000 0.468 221 Q N 0.939 120.501 119.800 -0.396 0.000 2.293 221 Q HA 0.242 4.583 4.340 0.001 0.000 0.263 221 Q C 0.664 176.373 176.000 -0.484 0.000 1.002 221 Q CA -0.438 54.764 55.803 -1.002 0.000 0.910 221 Q CB 0.691 28.829 28.738 -1.000 0.000 1.185 221 Q HN 0.763 nan 8.270 nan 0.000 0.401 222 L N 3.965 124.925 121.223 -0.439 0.000 2.043 222 L HA -0.235 4.106 4.340 0.001 0.000 0.212 222 L C 1.959 178.720 176.870 -0.182 0.000 1.075 222 L CA 2.734 57.441 54.840 -0.222 0.000 0.752 222 L CB -0.589 41.377 42.059 -0.156 0.000 0.891 222 L HN 0.834 nan 8.230 nan 0.000 0.432 223 S N -2.336 113.234 115.700 -0.217 0.000 2.561 223 S HA -0.003 4.468 4.470 0.001 0.000 0.225 223 S C 0.545 175.064 174.600 -0.135 0.000 0.977 223 S CA 0.384 58.493 58.200 -0.151 0.000 0.926 223 S CB -0.256 62.857 63.200 -0.144 0.000 0.769 223 S HN 0.586 nan 8.310 nan 0.000 0.533 224 D N 0.228 120.530 120.400 -0.164 0.000 2.318 224 D HA 0.252 4.893 4.640 0.001 0.000 0.233 224 D C 0.267 176.501 176.300 -0.110 0.000 1.348 224 D CA -0.359 53.570 54.000 -0.118 0.000 0.983 224 D CB 0.856 41.590 40.800 -0.110 0.000 1.416 224 D HN -0.129 nan 8.370 nan 0.000 0.558 225 R N 1.684 122.139 120.500 -0.076 0.000 2.316 225 R HA -0.005 4.335 4.340 0.001 0.000 0.202 225 R C 0.604 176.893 176.300 -0.019 0.000 1.029 225 R CA 0.320 56.392 56.100 -0.047 0.000 1.018 225 R CB -0.052 30.229 30.300 -0.033 0.000 0.888 225 R HN 0.353 nan 8.270 nan 0.000 0.471 226 D N -0.196 120.189 120.400 -0.025 0.000 2.349 226 D HA 0.052 4.692 4.640 0.001 0.000 0.224 226 D C -0.239 176.062 176.300 0.002 0.000 1.029 226 D CA 0.415 54.409 54.000 -0.011 0.000 0.879 226 D CB 0.350 41.136 40.800 -0.024 0.000 0.906 226 D HN -0.065 nan 8.370 nan 0.000 0.528 227 I N 1.550 122.129 120.570 0.014 0.000 2.406 227 I HA 0.276 4.447 4.170 0.001 0.000 0.290 227 I C 0.054 176.287 176.117 0.194 0.000 0.999 227 I CA -1.063 60.284 61.300 0.079 0.000 1.124 227 I CB 1.093 39.125 38.000 0.052 0.000 1.289 227 I HN -0.257 nan 8.210 nan 0.000 0.441 228 V N 4.705 124.781 119.914 0.269 0.000 3.102 228 V HA 0.624 4.745 4.120 0.001 0.000 0.312 228 V C -0.234 176.046 176.094 0.310 0.000 1.135 228 V CA -1.097 61.403 62.300 0.334 0.000 1.022 228 V CB 2.262 34.208 31.823 0.206 0.000 1.056 228 V HN 0.476 nan 8.190 nan 0.000 0.436 229 L N 2.011 123.351 121.223 0.196 0.000 2.439 229 L HA 0.514 4.855 4.340 0.001 0.000 0.269 229 L C -0.168 176.847 176.870 0.240 0.000 1.179 229 L CA 0.419 55.272 54.840 0.022 0.000 0.828 229 L CB 0.523 42.411 42.059 -0.286 0.000 1.106 229 L HN 0.909 nan 8.230 nan 0.000 0.467 230 D N 2.784 123.297 120.400 0.189 0.000 2.861 230 D HA 0.247 4.888 4.640 0.001 0.000 0.216 230 D C -0.825 175.540 176.300 0.108 0.000 1.323 230 D CA -0.448 53.646 54.000 0.156 0.000 0.917 230 D CB 1.515 42.388 40.800 0.122 0.000 1.582 230 D HN 0.275 nan 8.370 nan 0.000 0.576 231 I N 4.523 125.156 120.570 0.104 0.000 2.436 231 I HA 0.165 4.336 4.170 0.001 0.000 0.289 231 I C 1.095 177.204 176.117 -0.014 0.000 1.083 231 I CA -0.353 60.988 61.300 0.067 0.000 1.372 231 I CB 0.559 38.593 38.000 0.056 0.000 1.408 231 I HN 0.312 nan 8.210 nan 0.000 0.516 232 I N 8.211 128.772 120.570 -0.014 0.000 2.828 232 I HA -0.133 4.038 4.170 0.001 0.000 0.292 232 I C 1.009 177.072 176.117 -0.090 0.000 1.206 232 I CA 0.508 61.760 61.300 -0.081 0.000 1.420 232 I CB -0.158 37.830 38.000 -0.019 0.000 1.368 232 I HN 0.686 nan 8.210 nan 0.000 0.556 233 K N 3.496 123.797 120.400 -0.165 0.000 3.130 233 K HA -0.233 4.088 4.320 0.001 0.000 0.282 233 K C 0.534 177.085 176.600 -0.082 0.000 1.145 233 K CA 0.721 56.932 56.287 -0.128 0.000 0.831 233 K CB -1.401 31.047 32.500 -0.086 0.000 1.226 233 K HN 0.795 nan 8.250 nan 0.000 0.478 234 S N -0.415 115.240 115.700 -0.075 0.000 3.587 234 S HA -0.207 4.263 4.470 0.001 0.000 0.337 234 S C 0.083 174.660 174.600 -0.039 0.000 1.119 234 S CA 1.146 59.315 58.200 -0.053 0.000 0.976 234 S CB -0.906 62.261 63.200 -0.056 0.000 0.922 234 S HN 0.644 nan 8.310 nan 0.000 0.503 235 D N 1.379 121.763 120.400 -0.027 0.000 2.412 235 D HA 0.108 4.749 4.640 0.001 0.000 0.257 235 D C 0.932 177.224 176.300 -0.014 0.000 1.217 235 D CA 0.384 54.376 54.000 -0.014 0.000 0.897 235 D CB 0.519 41.322 40.800 0.005 0.000 1.132 235 D HN 0.380 nan 8.370 nan 0.000 0.493 236 K N 2.539 122.926 120.400 -0.023 0.000 2.426 236 K HA 0.040 4.361 4.320 0.001 0.000 0.193 236 K C 0.161 176.740 176.600 -0.034 0.000 1.028 236 K CA 0.064 56.333 56.287 -0.030 0.000 1.047 236 K CB 0.378 32.855 32.500 -0.037 0.000 0.821 236 K HN 0.555 nan 8.250 nan 0.000 0.513 237 E N 1.275 121.459 120.200 -0.026 0.000 2.354 237 E HA 0.216 4.566 4.350 0.001 0.000 0.269 237 E C -0.371 176.205 176.600 -0.040 0.000 1.036 237 E CA -0.559 55.818 56.400 -0.038 0.000 0.876 237 E CB 0.875 30.565 29.700 -0.017 0.000 1.009 237 E HN 0.106 nan 8.360 nan 0.000 0.416 238 A N 1.930 124.686 122.820 -0.108 0.000 2.531 238 A HA 0.356 4.677 4.320 0.001 0.000 0.236 238 A C 1.271 178.901 177.584 0.077 0.000 1.062 238 A CA 0.687 52.636 52.037 -0.146 0.000 0.760 238 A CB -0.405 18.249 19.000 -0.577 0.000 0.995 238 A HN 0.888 nan 8.150 nan 0.000 0.501 239 G N 0.065 109.052 108.800 0.312 0.000 2.157 239 G HA2 0.184 4.145 3.960 0.001 0.000 0.248 239 G HA3 0.184 4.145 3.960 0.001 0.000 0.248 239 G C 0.539 175.427 174.900 -0.020 0.000 0.979 239 G CA 0.404 45.669 45.100 0.275 0.000 0.650 239 G HN 2.217 nan 8.290 nan 0.000 0.529 240 A N -0.019 122.803 122.820 0.003 0.000 2.462 240 A HA 0.616 4.937 4.320 0.001 0.000 0.243 240 A C 0.446 177.955 177.584 -0.125 0.000 1.076 240 A CA 0.247 52.270 52.037 -0.023 0.000 0.773 240 A CB 0.153 19.170 19.000 0.028 0.000 1.010 240 A HN 0.628 nan 8.150 nan 0.000 0.493 241 H N 0.140 119.245 119.070 0.058 0.000 2.508 241 H HA 0.544 5.100 4.556 0.001 0.000 0.358 241 H C 0.042 175.389 175.328 0.033 0.000 1.212 241 H CA -0.094 55.980 56.048 0.043 0.000 1.356 241 H CB 0.756 30.537 29.762 0.031 0.000 1.525 241 H HN 0.454 nan 8.280 nan 0.000 0.578 242 I N 1.490 122.150 120.570 0.150 0.000 2.569 242 I HA 0.284 4.455 4.170 0.001 0.000 0.296 242 I C 0.094 176.242 176.117 0.052 0.000 1.028 242 I CA -0.759 60.581 61.300 0.068 0.000 1.082 242 I CB 1.106 39.100 38.000 -0.010 0.000 1.264 242 I HN 0.725 nan 8.210 nan 0.000 0.429 243 C N 2.169 121.501 119.300 0.053 0.000 3.044 243 C HA 0.952 5.413 4.460 0.001 0.000 0.315 243 C C 0.133 175.192 174.990 0.115 0.000 1.320 243 C CA -0.787 58.292 59.018 0.101 0.000 1.582 243 C CB 1.328 29.168 27.740 0.167 0.000 2.039 243 C HN 0.924 nan 8.230 nan 0.000 0.466 244 A N 1.383 124.317 122.820 0.190 0.000 2.276 244 A HA 0.693 5.013 4.320 0.001 0.000 0.300 244 A C -0.806 177.015 177.584 0.394 0.000 1.235 244 A CA -0.263 51.942 52.037 0.280 0.000 0.867 244 A CB 0.367 19.595 19.000 0.381 0.000 1.137 244 A HN 0.977 nan 8.150 nan 0.000 0.527 245 W N 2.811 124.169 121.300 0.096 0.000 3.033 245 W HA 0.360 5.020 4.660 0.001 0.000 0.336 245 W C -0.374 176.160 176.519 0.024 0.000 1.173 245 W CA -0.796 56.580 57.345 0.050 0.000 1.185 245 W CB 1.510 30.980 29.460 0.017 0.000 1.425 245 W HN 0.743 nan 8.180 nan 0.000 0.536 246 K N 3.341 123.560 120.400 -0.301 0.000 2.472 246 K HA -0.123 4.198 4.320 0.001 0.000 0.280 246 K C 0.239 176.842 176.600 0.005 0.000 1.028 246 K CA 0.386 56.584 56.287 -0.148 0.000 1.045 246 K CB 0.693 33.053 32.500 -0.232 0.000 0.902 246 K HN 0.525 nan 8.250 nan 0.000 0.478 247 Q N 3.076 122.881 119.800 0.007 0.000 2.300 247 Q HA -0.101 4.239 4.340 0.001 0.000 0.280 247 Q C -0.267 175.762 176.000 0.049 0.000 1.033 247 Q CA 0.399 56.197 55.803 -0.009 0.000 0.903 247 Q CB 0.387 29.143 28.738 0.030 0.000 1.195 247 Q HN 0.868 nan 8.270 nan 0.000 0.386 248 H N 2.001 121.154 119.070 0.138 0.000 3.540 248 H HA 0.329 4.886 4.556 0.001 0.000 0.259 248 H C 0.870 176.241 175.328 0.073 0.000 1.197 248 H CA -0.048 56.065 56.048 0.109 0.000 1.136 248 H CB 0.449 30.296 29.762 0.142 0.000 1.605 248 H HN 0.852 nan 8.280 nan 0.000 0.657 249 G N 0.230 109.203 108.800 0.289 0.000 2.179 249 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 249 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 249 G C 0.899 175.922 174.900 0.206 0.000 0.977 249 G CA 0.259 45.474 45.100 0.192 0.000 0.641 249 G HN 0.941 nan 8.290 nan 0.000 0.533 250 G N 0.368 109.417 108.800 0.415 0.000 2.614 250 G HA2 0.451 4.412 3.960 0.001 0.000 0.239 250 G HA3 0.451 4.412 3.960 0.001 0.000 0.239 250 G C -0.459 174.504 174.900 0.106 0.000 1.240 250 G CA 0.001 45.221 45.100 0.200 0.000 0.842 250 G HN 0.159 nan 8.290 nan 0.000 0.584 251 P HA -0.104 nan 4.420 nan 0.000 0.222 251 P C 1.554 178.781 177.300 -0.122 0.000 1.147 251 P CA 0.915 63.980 63.100 -0.058 0.000 0.790 251 P CB 0.142 31.807 31.700 -0.060 0.000 0.780 252 N N -0.469 118.194 118.700 -0.061 0.000 2.521 252 N HA -0.112 4.629 4.740 0.001 0.000 0.188 252 N C 1.078 176.502 175.510 -0.144 0.000 1.146 252 N CA 0.750 53.736 53.050 -0.107 0.000 0.893 252 N CB -0.536 37.931 38.487 -0.034 0.000 0.975 252 N HN 0.289 nan 8.380 nan 0.000 0.451 253 Q N -0.432 119.305 119.800 -0.106 0.000 2.217 253 Q HA 0.196 4.537 4.340 0.001 0.000 0.217 253 Q C -0.297 175.630 176.000 -0.121 0.000 0.844 253 Q CA -0.127 55.651 55.803 -0.042 0.000 0.957 253 Q CB 0.947 29.683 28.738 -0.004 0.000 1.127 253 Q HN 0.224 nan 8.270 nan 0.000 0.503 254 K N 0.815 121.003 120.400 -0.353 0.000 2.240 254 K HA 0.378 4.699 4.320 0.001 0.000 0.271 254 K C -1.474 174.810 176.600 -0.526 0.000 1.018 254 K CA -0.236 55.899 56.287 -0.254 0.000 0.874 254 K CB 0.564 32.978 32.500 -0.143 0.000 1.098 254 K HN -0.168 nan 8.250 nan 0.000 0.458 255 F N 4.300 124.258 119.950 0.014 0.000 2.556 255 F HA 0.427 4.955 4.527 0.001 0.000 0.314 255 F C -0.098 175.710 175.800 0.014 0.000 1.106 255 F CA -1.110 56.899 58.000 0.015 0.000 0.911 255 F CB 1.352 40.355 39.000 0.004 0.000 1.190 255 F HN 0.197 nan 8.300 nan 0.000 0.448 256 I N 4.530 125.224 120.570 0.206 0.000 2.359 256 I HA 0.281 4.452 4.170 0.001 0.000 0.294 256 I C -0.128 176.079 176.117 0.149 0.000 0.987 256 I CA -0.799 60.579 61.300 0.131 0.000 1.225 256 I CB 1.297 39.352 38.000 0.092 0.000 1.366 256 I HN 0.329 nan 8.210 nan 0.000 0.466 257 I N 5.303 125.913 120.570 0.067 0.000 2.396 257 I HA 0.175 4.346 4.170 0.001 0.000 0.289 257 I C 0.592 176.776 176.117 0.112 0.000 1.056 257 I CA 0.001 61.315 61.300 0.024 0.000 1.365 257 I CB 0.025 37.873 38.000 -0.253 0.000 1.407 257 I HN 0.628 nan 8.210 nan 0.000 0.509 258 E N 5.009 125.371 120.200 0.270 0.000 2.185 258 E HA 0.312 4.663 4.350 0.001 0.000 0.261 258 E C -0.772 176.067 176.600 0.398 0.000 0.879 258 E CA -0.436 56.134 56.400 0.284 0.000 0.756 258 E CB 1.225 31.089 29.700 0.274 0.000 1.152 258 E HN 0.557 nan 8.360 nan 0.000 0.416 259 S N 3.125 118.999 115.700 0.289 0.000 2.558 259 S HA -0.052 4.419 4.470 0.001 0.000 0.288 259 S C 0.361 175.165 174.600 0.341 0.000 1.318 259 S CA -0.034 58.346 58.200 0.300 0.000 1.056 259 S CB 0.834 64.150 63.200 0.193 0.000 0.853 259 S HN 0.624 nan 8.310 nan 0.000 0.505 260 E N 0.000 120.390 120.200 0.317 0.000 2.725 260 E HA 0.000 4.351 4.350 0.001 0.000 0.291 260 E CA 0.000 56.579 56.400 0.298 0.000 0.976 260 E CB 0.000 29.810 29.700 0.183 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440