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 3b4m_1_B DATA FIRST_RESID 169 DATA SEQUENCE ADARSIYVGN VDYGATAEEL EAHFHGCGSV NRVTILCDKF SGHPKGFAYI DATA SEQUENCE EFSDKESVRT SLALDESLFR GRQIKVIPKR 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 169 A HA 0.000 nan 4.320 nan 0.000 0.244 169 A C 0.000 177.559 177.584 -0.041 0.000 1.274 169 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 169 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 170 D N 1.043 121.413 120.400 -0.050 0.000 2.224 170 D HA 0.208 4.817 4.640 -0.051 0.000 0.205 170 D C 1.938 178.220 176.300 -0.030 0.000 0.965 170 D CA 1.457 55.417 54.000 -0.067 0.000 0.852 170 D CB 0.007 40.765 40.800 -0.069 0.000 0.947 170 D HN 0.533 nan 8.370 nan 0.000 0.494 171 A N 0.107 122.921 122.820 -0.010 0.000 2.066 171 A HA -0.045 4.244 4.320 -0.051 0.000 0.218 171 A C 1.785 179.392 177.584 0.039 0.000 1.157 171 A CA 0.765 52.808 52.037 0.011 0.000 0.670 171 A CB -0.086 18.918 19.000 0.007 0.000 0.804 171 A HN 0.101 nan 8.150 nan 0.000 0.453 172 R N -0.419 120.108 120.500 0.046 0.000 2.427 172 R HA 0.284 4.593 4.340 -0.051 0.000 0.262 172 R C -0.436 175.947 176.300 0.138 0.000 0.943 172 R CA 0.000 56.163 56.100 0.105 0.000 1.081 172 R CB 0.429 30.782 30.300 0.089 0.000 1.166 172 R HN 0.247 nan 8.270 nan 0.000 0.534 173 S N 1.125 116.864 115.700 0.065 0.000 2.501 173 S HA 0.543 4.982 4.470 -0.051 0.000 0.301 173 S C -0.164 174.478 174.600 0.070 0.000 1.096 173 S CA -0.812 57.391 58.200 0.005 0.000 1.063 173 S CB 1.530 64.684 63.200 -0.075 0.000 1.042 173 S HN 0.204 nan 8.310 nan 0.000 0.494 174 I N 0.588 121.186 120.570 0.046 0.000 2.648 174 I HA 0.595 4.734 4.170 -0.051 0.000 0.304 174 I C -0.811 175.451 176.117 0.243 0.000 1.009 174 I CA -1.155 60.221 61.300 0.127 0.000 1.114 174 I CB 1.021 39.076 38.000 0.092 0.000 1.293 174 I HN 0.611 nan 8.210 nan 0.000 0.449 175 Y N 4.488 124.894 120.300 0.177 0.000 2.299 175 Y HA 0.591 5.111 4.550 -0.050 0.000 0.326 175 Y C -0.806 175.129 175.900 0.059 0.000 1.164 175 Y CA -0.397 57.817 58.100 0.190 0.000 1.234 175 Y CB 1.397 39.948 38.460 0.152 0.000 1.219 175 Y HN 0.397 nan 8.280 nan 0.000 0.497 176 V N 7.052 126.645 119.914 -0.534 0.000 2.340 176 V HA 0.401 4.490 4.120 -0.051 0.000 0.277 176 V C 0.461 176.196 176.094 -0.598 0.000 1.017 176 V CA -0.513 61.558 62.300 -0.383 0.000 0.820 176 V CB 0.742 32.416 31.823 -0.248 0.000 1.028 176 V HN 1.063 nan 8.190 nan 0.000 0.436 177 G N 2.597 111.094 108.800 -0.505 0.000 2.539 177 G HA2 0.411 4.340 3.960 -0.051 0.000 0.258 177 G HA3 0.411 4.340 3.960 -0.051 0.000 0.258 177 G C 0.256 175.130 174.900 -0.043 0.000 1.202 177 G CA -0.071 44.886 45.100 -0.238 0.000 0.851 177 G HN 0.980 nan 8.290 nan 0.000 0.556 178 N N -1.180 117.528 118.700 0.012 0.000 2.729 178 N HA -0.182 4.527 4.740 -0.051 0.000 0.259 178 N C -1.011 174.512 175.510 0.020 0.000 1.119 178 N CA 0.628 53.694 53.050 0.026 0.000 0.679 178 N CB -0.955 37.557 38.487 0.041 0.000 0.892 178 N HN 0.438 nan 8.380 nan 0.000 0.558 179 V N 2.466 122.376 119.914 -0.006 0.000 2.483 179 V HA 0.351 4.440 4.120 -0.051 0.000 0.297 179 V C 0.355 176.405 176.094 -0.073 0.000 1.027 179 V CA -0.727 61.575 62.300 0.003 0.000 0.855 179 V CB 1.664 33.474 31.823 -0.021 0.000 0.995 179 V HN 0.510 nan 8.190 nan 0.000 0.424 180 D N 4.038 124.358 120.400 -0.134 0.000 2.380 180 D HA 0.001 4.610 4.640 -0.051 0.000 0.254 180 D C 0.499 176.647 176.300 -0.252 0.000 1.288 180 D CA -0.166 53.622 54.000 -0.354 0.000 1.008 180 D CB 0.748 41.236 40.800 -0.518 0.000 1.099 180 D HN 0.581 nan 8.370 nan 0.000 0.537 181 Y N -3.251 117.048 120.300 -0.001 0.000 2.461 181 Y HA 0.483 5.001 4.550 -0.053 0.000 0.277 181 Y C 1.706 177.629 175.900 0.039 0.000 1.182 181 Y CA -0.522 57.600 58.100 0.036 0.000 1.276 181 Y CB -0.371 38.131 38.460 0.069 0.000 1.087 181 Y HN 0.394 nan 8.280 nan 0.000 0.519 182 G N 0.030 108.885 108.800 0.092 0.000 3.159 182 G HA2 0.362 4.291 3.960 -0.051 0.000 0.232 182 G HA3 0.362 4.291 3.960 -0.051 0.000 0.232 182 G C 0.435 175.350 174.900 0.024 0.000 1.116 182 G CA 0.047 45.196 45.100 0.081 0.000 0.767 182 G HN 0.508 nan 8.290 nan 0.000 0.547 183 A N 1.531 124.368 122.820 0.028 0.000 2.522 183 A HA 0.507 4.796 4.320 -0.051 0.000 0.256 183 A C 0.876 178.520 177.584 0.100 0.000 1.086 183 A CA 0.623 52.722 52.037 0.103 0.000 0.763 183 A CB -0.257 18.840 19.000 0.162 0.000 1.024 183 A HN 0.531 nan 8.150 nan 0.000 0.502 184 T N -0.131 114.492 114.554 0.114 0.000 2.895 184 T HA 0.598 4.917 4.350 -0.051 0.000 0.283 184 T C 1.142 175.899 174.700 0.096 0.000 1.014 184 T CA -0.143 62.009 62.100 0.086 0.000 1.037 184 T CB 1.698 70.606 68.868 0.067 0.000 1.006 184 T HN 1.151 nan 8.240 nan 0.000 0.468 185 A N 1.316 124.170 122.820 0.057 0.000 1.948 185 A HA -0.136 4.154 4.320 -0.051 0.000 0.220 185 A C 2.197 179.818 177.584 0.062 0.000 1.177 185 A CA 2.108 54.170 52.037 0.042 0.000 0.636 185 A CB -1.143 17.869 19.000 0.019 0.000 0.815 185 A HN 1.062 nan 8.150 nan 0.000 0.449 186 E N -0.203 120.036 120.200 0.065 0.000 2.070 186 E HA -0.274 4.046 4.350 -0.051 0.000 0.197 186 E C 1.927 178.591 176.600 0.108 0.000 1.004 186 E CA 1.766 58.208 56.400 0.069 0.000 0.805 186 E CB -0.170 29.561 29.700 0.053 0.000 0.744 186 E HN 0.776 nan 8.360 nan 0.000 0.451 187 E N 0.148 120.437 120.200 0.148 0.000 2.072 187 E HA -0.116 4.203 4.350 -0.051 0.000 0.190 187 E C 2.337 179.130 176.600 0.322 0.000 0.982 187 E CA 0.630 57.174 56.400 0.240 0.000 0.803 187 E CB -0.016 29.849 29.700 0.274 0.000 0.755 187 E HN 0.320 nan 8.360 nan 0.000 0.453 188 L N 1.235 122.596 121.223 0.230 0.000 2.046 188 L HA -0.189 4.120 4.340 -0.051 0.000 0.208 188 L C 2.730 179.727 176.870 0.210 0.000 1.077 188 L CA 0.979 55.855 54.840 0.059 0.000 0.747 188 L CB -0.212 41.817 42.059 -0.051 0.000 0.896 188 L HN 0.196 nan 8.230 nan 0.000 0.432 189 E N 0.567 120.866 120.200 0.165 0.000 2.005 189 E HA -0.286 4.034 4.350 -0.051 0.000 0.198 189 E C 2.103 178.876 176.600 0.289 0.000 1.010 189 E CA 1.661 58.181 56.400 0.201 0.000 0.825 189 E CB -0.151 29.634 29.700 0.142 0.000 0.769 189 E HN 0.415 nan 8.360 nan 0.000 0.456 190 A N 0.499 123.448 122.820 0.214 0.000 2.023 190 A HA -0.277 4.012 4.320 -0.051 0.000 0.223 190 A C 2.074 179.791 177.584 0.222 0.000 1.180 190 A CA 2.384 54.528 52.037 0.180 0.000 0.659 190 A CB -1.135 17.938 19.000 0.122 0.000 0.817 190 A HN 0.552 nan 8.150 nan 0.000 0.466 191 H N -2.843 116.314 119.070 0.146 0.000 2.524 191 H HA 0.097 4.623 4.556 -0.051 0.000 0.282 191 H C 0.827 176.021 175.328 -0.223 0.000 1.016 191 H CA 1.400 57.434 56.048 -0.024 0.000 1.270 191 H CB -0.066 29.623 29.762 -0.122 0.000 1.394 191 H HN 0.520 nan 8.280 nan 0.000 0.568 192 F N -2.713 117.295 119.950 0.097 0.000 2.746 192 F HA 0.144 4.640 4.527 -0.052 0.000 0.320 192 F C 1.807 177.710 175.800 0.171 0.000 1.097 192 F CA -0.123 57.947 58.000 0.116 0.000 1.195 192 F CB 0.131 39.256 39.000 0.208 0.000 1.056 192 F HN 0.178 nan 8.300 nan 0.000 0.562 193 H N 0.753 119.952 119.070 0.216 0.000 2.394 193 H HA -0.171 4.354 4.556 -0.052 0.000 0.297 193 H C 2.466 177.858 175.328 0.107 0.000 1.113 193 H CA 1.990 58.132 56.048 0.157 0.000 1.277 193 H CB -0.391 29.433 29.762 0.103 0.000 1.370 193 H HN 0.271 nan 8.280 nan 0.000 0.506 194 G N -1.122 107.747 108.800 0.115 0.000 2.501 194 G HA2 -0.250 3.679 3.960 -0.051 0.000 0.220 194 G HA3 -0.250 3.679 3.960 -0.051 0.000 0.220 194 G C 1.497 176.380 174.900 -0.029 0.000 1.114 194 G CA 1.075 46.187 45.100 0.020 0.000 0.757 194 G HN 0.580 nan 8.290 nan 0.000 0.559 195 C N -0.427 118.869 119.300 -0.007 0.000 2.673 195 C HA 0.626 5.055 4.460 -0.051 0.000 0.264 195 C C 1.381 176.257 174.990 -0.191 0.000 1.304 195 C CA -0.257 58.703 59.018 -0.096 0.000 1.727 195 C CB -1.051 26.634 27.740 -0.091 0.000 1.932 195 C HN 0.775 nan 8.230 nan 0.000 0.563 196 G N -0.035 108.694 108.800 -0.118 0.000 2.347 196 G HA2 0.253 4.182 3.960 -0.051 0.000 0.321 196 G HA3 0.253 4.182 3.960 -0.051 0.000 0.321 196 G C -0.860 174.032 174.900 -0.014 0.000 1.412 196 G CA -0.436 44.595 45.100 -0.114 0.000 0.990 196 G HN 0.015 nan 8.290 nan 0.000 0.637 197 S N -1.136 114.557 115.700 -0.012 0.000 2.546 197 S HA 0.387 4.826 4.470 -0.051 0.000 0.290 197 S C 0.612 175.319 174.600 0.179 0.000 1.290 197 S CA -0.088 58.134 58.200 0.036 0.000 1.069 197 S CB 0.245 63.461 63.200 0.028 0.000 0.846 197 S HN 1.153 nan 8.310 nan 0.000 0.495 198 V N 6.502 126.503 119.914 0.146 0.000 2.435 198 V HA 0.307 4.396 4.120 -0.051 0.000 0.290 198 V C 0.847 176.965 176.094 0.040 0.000 1.030 198 V CA -0.774 61.580 62.300 0.090 0.000 0.881 198 V CB 1.765 33.612 31.823 0.039 0.000 0.983 198 V HN 0.817 nan 8.190 nan 0.000 0.445 199 N N 2.771 121.472 118.700 0.003 0.000 2.258 199 N HA 0.078 4.787 4.740 -0.051 0.000 0.183 199 N C 0.744 176.242 175.510 -0.020 0.000 1.029 199 N CA 0.751 53.801 53.050 -0.000 0.000 0.857 199 N CB 0.204 38.690 38.487 -0.000 0.000 1.008 199 N HN 0.665 nan 8.380 nan 0.000 0.433 200 R N 0.253 120.718 120.500 -0.057 0.000 2.725 200 R HA 0.539 4.849 4.340 -0.051 0.000 0.277 200 R C -1.780 174.466 176.300 -0.090 0.000 0.987 200 R CA -0.427 55.641 56.100 -0.053 0.000 0.901 200 R CB 1.692 31.969 30.300 -0.038 0.000 1.207 200 R HN -0.234 nan 8.270 nan 0.000 0.463 201 V N 2.552 122.429 119.914 -0.063 0.000 2.540 201 V HA 0.470 4.559 4.120 -0.051 0.000 0.302 201 V C -0.722 175.347 176.094 -0.042 0.000 1.035 201 V CA -0.583 61.671 62.300 -0.077 0.000 0.873 201 V CB 2.124 33.904 31.823 -0.072 0.000 0.992 201 V HN 0.871 nan 8.190 nan 0.000 0.428 202 T N 6.048 120.582 114.554 -0.033 0.000 2.809 202 T HA 0.653 4.972 4.350 -0.051 0.000 0.284 202 T C -0.422 174.214 174.700 -0.107 0.000 0.992 202 T CA -0.175 61.913 62.100 -0.019 0.000 0.957 202 T CB 1.094 70.014 68.868 0.087 0.000 0.942 202 T HN 0.365 nan 8.240 nan 0.000 0.439 203 I N 3.860 124.356 120.570 -0.123 0.000 2.354 203 I HA 0.424 4.564 4.170 -0.051 0.000 0.292 203 I C -0.984 174.989 176.117 -0.240 0.000 0.989 203 I CA -0.958 60.226 61.300 -0.195 0.000 1.188 203 I CB 1.383 39.322 38.000 -0.101 0.000 1.342 203 I HN 0.361 nan 8.210 nan 0.000 0.457 204 L N 6.761 127.707 121.223 -0.462 0.000 2.325 204 L HA 0.517 4.826 4.340 -0.051 0.000 0.281 204 L C -0.921 175.710 176.870 -0.397 0.000 1.004 204 L CA -0.125 54.435 54.840 -0.467 0.000 0.823 204 L CB 1.562 43.158 42.059 -0.773 0.000 1.236 204 L HN 0.550 nan 8.230 nan 0.000 0.415 205 C N 1.211 120.431 119.300 -0.133 0.000 2.455 205 C HA 0.439 4.868 4.460 -0.051 0.000 0.320 205 C C 0.664 175.566 174.990 -0.147 0.000 1.226 205 C CA -0.656 58.302 59.018 -0.101 0.000 1.569 205 C CB 1.669 29.427 27.740 0.031 0.000 2.200 205 C HN 0.812 nan 8.230 nan 0.000 0.491 206 D N 0.646 120.888 120.400 -0.262 0.000 2.398 206 D HA 0.101 4.710 4.640 -0.051 0.000 0.210 206 D C 0.335 176.281 176.300 -0.590 0.000 1.094 206 D CA 0.475 54.304 54.000 -0.285 0.000 0.839 206 D CB 0.547 41.306 40.800 -0.068 0.000 0.963 206 D HN 0.463 nan 8.370 nan 0.000 0.506 207 K N 0.190 120.107 120.400 -0.804 0.000 2.426 207 K HA 0.375 4.665 4.320 -0.051 0.000 0.251 207 K C -0.473 175.552 176.600 -0.958 0.000 0.941 207 K CA -0.658 55.202 56.287 -0.712 0.000 0.808 207 K CB 1.899 34.296 32.500 -0.171 0.000 1.265 207 K HN -0.184 nan 8.250 nan 0.000 0.432 208 F N -0.544 119.363 119.950 -0.071 0.000 2.781 208 F HA 0.131 4.653 4.527 -0.008 0.000 0.322 208 F C 0.625 175.930 175.800 -0.825 0.000 1.108 208 F CA -0.419 57.383 58.000 -0.328 0.000 1.179 208 F CB 0.764 39.660 39.000 -0.174 0.000 1.072 208 F HN 0.455 nan 8.300 nan 0.000 0.545 209 S N -1.614 113.736 115.700 -0.583 0.000 2.636 209 S HA 0.762 5.201 4.470 -0.051 0.000 0.268 209 S C 0.075 174.617 174.600 -0.096 0.000 1.159 209 S CA -0.485 57.400 58.200 -0.526 0.000 0.815 209 S CB 1.289 64.344 63.200 -0.242 0.000 1.130 209 S HN 0.966 nan 8.310 nan 0.000 0.471 210 G N 0.926 109.724 108.800 -0.004 0.000 2.552 210 G HA2 -0.159 3.771 3.960 -0.051 0.000 0.265 210 G HA3 -0.159 3.771 3.960 -0.051 0.000 0.265 210 G C -0.506 174.440 174.900 0.077 0.000 1.234 210 G CA 0.123 45.220 45.100 -0.005 0.000 0.944 210 G HN 1.220 nan 8.290 nan 0.000 0.568 211 H N 2.713 121.847 119.070 0.107 0.000 2.886 211 H HA 0.316 4.841 4.556 -0.052 0.000 0.329 211 H C -1.427 173.967 175.328 0.111 0.000 1.044 211 H CA 0.162 56.256 56.048 0.077 0.000 1.456 211 H CB 0.883 30.664 29.762 0.033 0.000 1.464 211 H HN 0.444 nan 8.280 nan 0.000 0.573 212 P HA 0.251 nan 4.420 nan 0.000 0.278 212 P C -0.615 176.698 177.300 0.022 0.000 1.266 212 P CA -0.653 62.472 63.100 0.041 0.000 0.807 212 P CB 1.638 33.165 31.700 -0.289 0.000 1.094 213 K N 0.202 120.593 120.400 -0.015 0.000 2.707 213 K HA 0.565 4.854 4.320 -0.051 0.000 0.283 213 K C -1.409 175.184 176.600 -0.012 0.000 1.105 213 K CA -0.327 55.958 56.287 -0.003 0.000 1.018 213 K CB 0.376 32.874 32.500 -0.004 0.000 1.315 213 K HN 0.889 nan 8.250 nan 0.000 0.495 214 G N 2.930 111.751 108.800 0.034 0.000 2.411 214 G HA2 0.515 4.444 3.960 -0.051 0.000 0.295 214 G HA3 0.515 4.444 3.960 -0.051 0.000 0.295 214 G C -1.573 173.355 174.900 0.046 0.000 1.542 214 G CA -0.868 44.223 45.100 -0.014 0.000 0.814 214 G HN 0.389 nan 8.290 nan 0.000 0.557 215 F N -1.053 118.774 119.950 -0.206 0.000 2.849 215 F HA 0.984 5.487 4.527 -0.041 0.000 0.341 215 F C 0.110 175.668 175.800 -0.404 0.000 1.185 215 F CA -1.094 56.670 58.000 -0.393 0.000 1.007 215 F CB 1.322 39.953 39.000 -0.616 0.000 1.454 215 F HN 1.168 nan 8.300 nan 0.000 0.518 216 A N -0.494 122.065 122.820 -0.435 0.000 2.602 216 A HA 0.775 5.064 4.320 -0.051 0.000 0.290 216 A C -2.513 174.782 177.584 -0.481 0.000 1.114 216 A CA -0.703 51.064 52.037 -0.449 0.000 0.683 216 A CB 1.103 19.926 19.000 -0.295 0.000 1.281 216 A HN 0.686 nan 8.150 nan 0.000 0.416 217 Y N 0.406 120.642 120.300 -0.106 0.000 2.376 217 Y HA 0.596 5.115 4.550 -0.052 0.000 0.340 217 Y C -0.060 175.695 175.900 -0.241 0.000 0.965 217 Y CA -1.175 56.859 58.100 -0.110 0.000 1.078 217 Y CB 1.722 40.168 38.460 -0.023 0.000 1.193 217 Y HN 0.414 nan 8.280 nan 0.000 0.452 218 I N 2.880 123.330 120.570 -0.200 0.000 2.362 218 I HA 0.274 4.413 4.170 -0.051 0.000 0.289 218 I C -0.126 175.693 176.117 -0.497 0.000 0.994 218 I CA -0.816 60.196 61.300 -0.481 0.000 1.158 218 I CB 1.633 39.092 38.000 -0.902 0.000 1.315 218 I HN 0.669 nan 8.210 nan 0.000 0.451 219 E N 6.643 126.604 120.200 -0.398 0.000 2.092 219 E HA 0.391 4.710 4.350 -0.051 0.000 0.271 219 E C -1.242 175.191 176.600 -0.280 0.000 0.919 219 E CA -0.515 55.724 56.400 -0.269 0.000 0.760 219 E CB 0.889 30.515 29.700 -0.123 0.000 1.106 219 E HN 0.264 nan 8.360 nan 0.000 0.408 220 F N 1.547 121.476 119.950 -0.034 0.000 2.375 220 F HA 0.125 4.623 4.527 -0.047 0.000 0.313 220 F C 1.876 177.664 175.800 -0.018 0.000 1.176 220 F CA -0.280 57.705 58.000 -0.026 0.000 1.142 220 F CB 1.001 39.987 39.000 -0.023 0.000 1.275 220 F HN 0.441 nan 8.300 nan 0.000 0.544 221 S N -0.692 115.131 115.700 0.205 0.000 2.335 221 S HA -0.134 4.305 4.470 -0.051 0.000 0.216 221 S C 0.108 174.761 174.600 0.088 0.000 1.032 221 S CA 0.971 59.233 58.200 0.104 0.000 1.000 221 S CB -0.303 62.940 63.200 0.072 0.000 0.928 221 S HN 0.624 nan 8.310 nan 0.000 0.434 222 D N -0.256 120.189 120.400 0.075 0.000 2.253 222 D HA 0.304 4.913 4.640 -0.051 0.000 0.249 222 D C 0.825 177.144 176.300 0.031 0.000 1.049 222 D CA -0.242 53.776 54.000 0.030 0.000 0.929 222 D CB 0.938 41.732 40.800 -0.010 0.000 1.176 222 D HN -0.041 nan 8.370 nan 0.000 0.437 223 K N 1.047 121.457 120.400 0.016 0.000 2.057 223 K HA -0.171 4.118 4.320 -0.051 0.000 0.206 223 K C 1.616 178.194 176.600 -0.036 0.000 1.050 223 K CA 1.200 57.495 56.287 0.013 0.000 0.935 223 K CB -0.012 32.494 32.500 0.010 0.000 0.715 223 K HN 0.478 nan 8.250 nan 0.000 0.439 224 E N 0.947 121.111 120.200 -0.059 0.000 2.108 224 E HA -0.241 4.078 4.350 -0.051 0.000 0.203 224 E C 1.865 178.366 176.600 -0.165 0.000 1.022 224 E CA 1.930 58.278 56.400 -0.088 0.000 0.823 224 E CB -0.512 29.139 29.700 -0.082 0.000 0.744 224 E HN 0.084 nan 8.360 nan 0.000 0.456 225 S N 0.536 116.065 115.700 -0.286 0.000 2.440 225 S HA -0.160 4.279 4.470 -0.051 0.000 0.240 225 S C 2.076 176.265 174.600 -0.686 0.000 1.014 225 S CA 1.175 58.992 58.200 -0.640 0.000 0.980 225 S CB -0.366 62.188 63.200 -1.077 0.000 0.775 225 S HN 0.137 nan 8.310 nan 0.000 0.499 226 V N 1.962 121.715 119.914 -0.268 0.000 2.270 226 V HA -0.185 3.904 4.120 -0.051 0.000 0.245 226 V C 2.493 178.585 176.094 -0.004 0.000 1.043 226 V CA 1.689 63.989 62.300 0.000 0.000 1.014 226 V CB -0.619 31.265 31.823 0.101 0.000 0.645 226 V HN 0.392 nan 8.190 nan 0.000 0.447 227 R N 0.060 120.542 120.500 -0.030 0.000 2.083 227 R HA -0.165 4.144 4.340 -0.051 0.000 0.237 227 R C 2.418 178.702 176.300 -0.026 0.000 1.137 227 R CA 2.075 58.166 56.100 -0.016 0.000 0.951 227 R CB -0.965 29.321 30.300 -0.023 0.000 0.851 227 R HN 0.561 nan 8.270 nan 0.000 0.434 228 T N 0.810 115.317 114.554 -0.078 0.000 2.635 228 T HA -0.219 4.100 4.350 -0.051 0.000 0.267 228 T C 2.053 176.735 174.700 -0.029 0.000 1.040 228 T CA 2.011 64.061 62.100 -0.083 0.000 1.156 228 T CB -0.441 68.331 68.868 -0.160 0.000 0.863 228 T HN 0.461 nan 8.240 nan 0.000 0.430 229 S N 2.151 117.847 115.700 -0.006 0.000 2.442 229 S HA 0.014 4.453 4.470 -0.051 0.000 0.236 229 S C 2.041 176.772 174.600 0.219 0.000 1.007 229 S CA 0.622 58.945 58.200 0.205 0.000 0.965 229 S CB -0.946 62.509 63.200 0.424 0.000 0.773 229 S HN 0.477 nan 8.310 nan 0.000 0.504 230 L N 1.010 122.315 121.223 0.137 0.000 2.349 230 L HA -0.063 4.247 4.340 -0.051 0.000 0.220 230 L C 2.896 179.820 176.870 0.089 0.000 1.130 230 L CA 0.986 55.897 54.840 0.119 0.000 0.791 230 L CB -0.889 41.218 42.059 0.080 0.000 0.918 230 L HN 0.503 nan 8.230 nan 0.000 0.444 231 A N -0.410 122.446 122.820 0.061 0.000 2.209 231 A HA -0.006 4.283 4.320 -0.051 0.000 0.212 231 A C 2.014 179.611 177.584 0.021 0.000 1.158 231 A CA 0.822 52.876 52.037 0.028 0.000 0.742 231 A CB -0.262 18.738 19.000 0.000 0.000 0.790 231 A HN 0.444 nan 8.150 nan 0.000 0.472 232 L N -0.633 120.619 121.223 0.048 0.000 2.693 232 L HA 0.103 4.413 4.340 -0.051 0.000 0.235 232 L C 0.172 177.102 176.870 0.101 0.000 1.127 232 L CA -0.311 54.540 54.840 0.020 0.000 0.914 232 L CB 0.042 42.021 42.059 -0.133 0.000 1.193 232 L HN 0.230 nan 8.230 nan 0.000 0.502 233 D N 1.715 122.188 120.400 0.120 0.000 2.487 233 D HA -0.065 4.544 4.640 -0.051 0.000 0.243 233 D C 0.648 177.003 176.300 0.091 0.000 1.154 233 D CA 0.895 54.968 54.000 0.122 0.000 0.876 233 D CB 0.632 41.498 40.800 0.110 0.000 1.161 233 D HN 0.230 nan 8.370 nan 0.000 0.478 234 E N 0.247 120.504 120.200 0.095 0.000 3.927 234 E HA -0.201 4.118 4.350 -0.051 0.000 0.330 234 E C -0.294 176.351 176.600 0.077 0.000 0.751 234 E CA 0.845 57.290 56.400 0.075 0.000 1.254 234 E CB -1.588 28.145 29.700 0.057 0.000 1.643 234 E HN 0.596 nan 8.360 nan 0.000 0.430 235 S N 0.223 115.982 115.700 0.098 0.000 2.593 235 S HA 0.380 4.819 4.470 -0.051 0.000 0.269 235 S C 0.491 175.169 174.600 0.129 0.000 1.334 235 S CA -0.702 57.566 58.200 0.114 0.000 1.015 235 S CB 0.875 64.162 63.200 0.145 0.000 0.912 235 S HN 0.257 nan 8.310 nan 0.000 0.541 236 L N 2.813 124.108 121.223 0.119 0.000 2.295 236 L HA 0.397 4.706 4.340 -0.051 0.000 0.288 236 L C -0.583 176.351 176.870 0.106 0.000 1.079 236 L CA -0.351 54.541 54.840 0.088 0.000 0.830 236 L CB -0.161 41.925 42.059 0.046 0.000 1.200 236 L HN 0.706 nan 8.230 nan 0.000 0.438 237 F N 4.262 124.121 119.950 -0.153 0.000 2.458 237 F HA 0.418 4.911 4.527 -0.056 0.000 0.336 237 F C 0.937 176.627 175.800 -0.184 0.000 1.114 237 F CA -0.926 56.874 58.000 -0.334 0.000 0.987 237 F CB 0.723 39.386 39.000 -0.562 0.000 1.130 237 F HN 0.429 nan 8.300 nan 0.000 0.458 238 R N 4.322 124.295 120.500 -0.878 0.000 3.322 238 R HA -0.208 4.101 4.340 -0.051 0.000 0.253 238 R C 1.051 177.146 176.300 -0.341 0.000 0.987 238 R CA 0.817 56.496 56.100 -0.700 0.000 0.666 238 R CB -1.840 27.872 30.300 -0.979 0.000 1.072 238 R HN 1.400 nan 8.270 nan 0.000 0.447 239 G N -0.160 108.515 108.800 -0.209 0.000 2.175 239 G HA2 -0.397 3.532 3.960 -0.051 0.000 0.265 239 G HA3 -0.397 3.532 3.960 -0.051 0.000 0.265 239 G C 0.016 174.868 174.900 -0.079 0.000 0.979 239 G CA 0.954 45.985 45.100 -0.115 0.000 0.663 239 G HN 0.579 nan 8.290 nan 0.000 0.533 240 R N -0.277 120.177 120.500 -0.077 0.000 2.686 240 R HA 0.566 4.876 4.340 -0.051 0.000 0.283 240 R C -0.103 176.212 176.300 0.025 0.000 0.978 240 R CA -0.876 55.209 56.100 -0.024 0.000 0.897 240 R CB 0.931 31.212 30.300 -0.032 0.000 1.192 240 R HN 0.427 nan 8.270 nan 0.000 0.457 241 Q N 3.183 123.004 119.800 0.035 0.000 2.296 241 Q HA 0.369 4.678 4.340 -0.051 0.000 0.262 241 Q C -0.124 175.921 176.000 0.075 0.000 0.981 241 Q CA -0.487 55.351 55.803 0.059 0.000 0.905 241 Q CB 0.709 29.476 28.738 0.049 0.000 1.186 241 Q HN 0.668 nan 8.270 nan 0.000 0.399 242 I N -0.620 120.011 120.570 0.102 0.000 2.566 242 I HA 0.566 4.706 4.170 -0.051 0.000 0.303 242 I C -0.529 175.655 176.117 0.112 0.000 0.983 242 I CA -1.317 60.046 61.300 0.106 0.000 1.235 242 I CB 1.439 39.512 38.000 0.121 0.000 1.386 242 I HN 0.479 nan 8.210 nan 0.000 0.494 243 K N 4.073 124.541 120.400 0.112 0.000 2.240 243 K HA 0.539 4.828 4.320 -0.051 0.000 0.271 243 K C -1.416 175.292 176.600 0.181 0.000 1.018 243 K CA -0.485 55.890 56.287 0.147 0.000 0.874 243 K CB 1.395 33.999 32.500 0.174 0.000 1.098 243 K HN 0.588 nan 8.250 nan 0.000 0.458 244 V N 7.316 127.346 119.914 0.193 0.000 2.313 244 V HA 0.437 4.526 4.120 -0.051 0.000 0.278 244 V C -0.266 175.952 176.094 0.207 0.000 1.017 244 V CA -0.705 61.728 62.300 0.222 0.000 0.823 244 V CB 0.105 32.092 31.823 0.274 0.000 1.010 244 V HN 0.708 nan 8.190 nan 0.000 0.443 245 I N 2.977 123.694 120.570 0.244 0.000 2.608 245 I HA 0.745 4.885 4.170 -0.051 0.000 0.295 245 I C -2.888 173.334 176.117 0.175 0.000 1.049 245 I CA -2.843 58.561 61.300 0.173 0.000 1.063 245 I CB 2.533 40.598 38.000 0.108 0.000 1.248 245 I HN 0.283 nan 8.210 nan 0.000 0.424 246 P HA 0.143 nan 4.420 nan 0.000 0.271 246 P C 0.016 177.370 177.300 0.090 0.000 1.218 246 P CA -0.426 62.741 63.100 0.111 0.000 0.780 246 P CB 0.898 32.644 31.700 0.076 0.000 0.901 247 K N 1.622 122.074 120.400 0.087 0.000 2.283 247 K HA -0.097 4.193 4.320 -0.051 0.000 0.202 247 K C 0.917 177.515 176.600 -0.004 0.000 1.048 247 K CA 1.041 57.354 56.287 0.044 0.000 0.948 247 K CB 0.206 32.689 32.500 -0.029 0.000 0.742 247 K HN 0.357 nan 8.250 nan 0.000 0.458 248 R N 0.000 120.503 120.500 0.005 0.000 2.786 248 R HA 0.000 4.309 4.340 -0.051 0.000 0.208 248 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 248 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535