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 2rg8_1_A DATA FIRST_RESID 156 DATA SEQUENCE GLPLDERAFE KTLTPIIQEY FEHGDTNEVA EXLRDLNLGE XKSGVPVLAV DATA SEQUENCE SLALEGKASH REXTSKLLSD LCGTVXSTTD VEKSFDKLLK DLPELALDTP DATA SEQUENCE RAPQLVGQFI ARAVGDGILC NTYIDSYKGT VDCVQARAAL DKATVLLSXS 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 156 G C 0.000 174.889 174.900 -0.018 0.000 0.946 156 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 157 L N 2.989 124.198 121.223 -0.023 0.000 2.334 157 L HA 0.554 4.895 4.340 0.001 0.000 0.276 157 L C -1.936 174.906 176.870 -0.046 0.000 1.014 157 L CA -1.711 53.111 54.840 -0.030 0.000 0.815 157 L CB 2.005 44.051 42.059 -0.022 0.000 1.268 157 L HN 0.343 nan 8.230 nan 0.000 0.428 158 P HA 0.402 nan 4.420 nan 0.000 0.277 158 P C -1.250 176.001 177.300 -0.082 0.000 1.240 158 P CA -0.523 62.518 63.100 -0.098 0.000 0.798 158 P CB 1.555 33.166 31.700 -0.147 0.000 0.979 159 L N 1.311 122.481 121.223 -0.088 0.000 2.330 159 L HA 0.302 4.643 4.340 0.001 0.000 0.271 159 L C 0.662 177.503 176.870 -0.049 0.000 1.013 159 L CA 0.142 54.949 54.840 -0.055 0.000 0.816 159 L CB 0.290 42.326 42.059 -0.039 0.000 1.287 159 L HN 0.479 nan 8.230 nan 0.000 0.435 160 D N 0.252 120.646 120.400 -0.011 0.000 2.772 160 D HA -0.214 4.427 4.640 0.001 0.000 0.233 160 D C 0.899 177.238 176.300 0.066 0.000 1.143 160 D CA 0.932 54.949 54.000 0.028 0.000 0.700 160 D CB -0.499 40.328 40.800 0.043 0.000 1.076 160 D HN 0.791 nan 8.370 nan 0.000 0.430 161 E N 0.093 120.311 120.200 0.030 0.000 2.085 161 E HA -0.194 4.157 4.350 0.001 0.000 0.194 161 E C 2.109 178.797 176.600 0.145 0.000 0.994 161 E CA 0.850 57.290 56.400 0.067 0.000 0.801 161 E CB 0.058 29.765 29.700 0.012 0.000 0.743 161 E HN 0.429 nan 8.360 nan 0.000 0.453 162 R N 0.422 120.973 120.500 0.085 0.000 2.075 162 R HA -0.051 4.290 4.340 0.001 0.000 0.232 162 R C 2.375 178.717 176.300 0.070 0.000 1.126 162 R CA 1.164 57.305 56.100 0.068 0.000 0.963 162 R CB -0.396 29.927 30.300 0.038 0.000 0.858 162 R HN 0.115 nan 8.270 nan 0.000 0.435 163 A N 1.155 124.020 122.820 0.075 0.000 1.930 163 A HA -0.154 4.167 4.320 0.001 0.000 0.217 163 A C 1.965 179.592 177.584 0.071 0.000 1.175 163 A CA 0.799 52.869 52.037 0.056 0.000 0.627 163 A CB -0.593 18.438 19.000 0.051 0.000 0.815 163 A HN 0.322 nan 8.150 nan 0.000 0.443 164 F N 1.247 121.184 119.950 -0.023 0.000 2.065 164 F HA -0.223 4.305 4.527 0.001 0.000 0.298 164 F C 2.142 177.922 175.800 -0.033 0.000 1.112 164 F CA 2.402 60.385 58.000 -0.029 0.000 1.212 164 F CB -0.392 38.590 39.000 -0.030 0.000 0.975 164 F HN 0.374 nan 8.300 nan 0.000 0.476 165 E N -0.058 120.123 120.200 -0.032 0.000 2.110 165 E HA -0.270 4.081 4.350 0.001 0.000 0.193 165 E C 2.146 178.647 176.600 -0.165 0.000 0.988 165 E CA 1.409 57.723 56.400 -0.143 0.000 0.804 165 E CB -0.240 29.469 29.700 0.015 0.000 0.745 165 E HN 0.411 nan 8.360 nan 0.000 0.458 166 K N 0.394 120.737 120.400 -0.095 0.000 2.097 166 K HA -0.101 4.220 4.320 0.001 0.000 0.205 166 K C 1.984 178.513 176.600 -0.118 0.000 1.050 166 K CA 1.585 57.822 56.287 -0.082 0.000 0.938 166 K CB 0.092 32.568 32.500 -0.040 0.000 0.718 166 K HN -0.025 nan 8.250 nan 0.000 0.442 167 T N 1.292 115.754 114.554 -0.154 0.000 2.851 167 T HA -0.008 4.343 4.350 0.001 0.000 0.262 167 T C 1.485 176.048 174.700 -0.229 0.000 1.043 167 T CA 0.642 62.645 62.100 -0.161 0.000 1.140 167 T CB 0.059 68.849 68.868 -0.131 0.000 0.872 167 T HN 0.076 nan 8.240 nan 0.000 0.446 168 L N 1.181 122.171 121.223 -0.388 0.000 2.240 168 L HA 0.026 4.367 4.340 0.001 0.000 0.211 168 L C 2.676 179.369 176.870 -0.295 0.000 1.106 168 L CA 1.354 55.950 54.840 -0.407 0.000 0.793 168 L CB -1.751 39.882 42.059 -0.709 0.000 0.927 168 L HN 0.311 nan 8.230 nan 0.000 0.446 169 T N 1.076 115.479 114.554 -0.251 0.000 2.635 169 T HA -0.128 4.223 4.350 0.001 0.000 0.267 169 T C -0.344 174.257 174.700 -0.165 0.000 1.040 169 T CA 1.683 63.674 62.100 -0.182 0.000 1.156 169 T CB -0.968 67.826 68.868 -0.124 0.000 0.863 169 T HN 0.219 nan 8.240 nan 0.000 0.430 170 P HA 0.021 nan 4.420 nan 0.000 0.218 170 P C 1.229 178.457 177.300 -0.121 0.000 1.149 170 P CA 0.661 63.697 63.100 -0.106 0.000 0.817 170 P CB -0.121 31.533 31.700 -0.077 0.000 0.785 171 I N -1.213 119.277 120.570 -0.135 0.000 2.252 171 I HA -0.188 3.982 4.170 0.001 0.000 0.245 171 I C 2.252 178.267 176.117 -0.171 0.000 1.102 171 I CA 1.392 62.624 61.300 -0.114 0.000 1.385 171 I CB -0.935 36.993 38.000 -0.120 0.000 1.064 171 I HN -0.111 nan 8.210 nan 0.000 0.414 172 I N -0.388 120.020 120.570 -0.271 0.000 2.252 172 I HA -0.291 3.880 4.170 0.001 0.000 0.245 172 I C 2.444 178.123 176.117 -0.731 0.000 1.102 172 I CA 1.131 62.161 61.300 -0.450 0.000 1.385 172 I CB -0.444 37.289 38.000 -0.445 0.000 1.064 172 I HN 0.285 nan 8.210 nan 0.000 0.414 173 Q N 0.583 120.085 119.800 -0.498 0.000 2.135 173 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 173 Q C 2.074 177.894 176.000 -0.301 0.000 0.981 173 Q CA 1.560 57.133 55.803 -0.384 0.000 0.856 173 Q CB -0.159 28.494 28.738 -0.141 0.000 0.902 173 Q HN 0.546 nan 8.270 nan 0.000 0.425 174 E N -0.047 120.020 120.200 -0.221 0.000 2.077 174 E HA -0.219 4.132 4.350 0.001 0.000 0.193 174 E C 1.753 178.097 176.600 -0.426 0.000 0.989 174 E CA 1.045 57.356 56.400 -0.148 0.000 0.800 174 E CB -0.200 29.511 29.700 0.018 0.000 0.746 174 E HN 0.365 nan 8.360 nan 0.000 0.452 175 Y N 0.821 120.718 120.300 -0.672 0.000 2.207 175 Y HA -0.255 4.295 4.550 0.001 0.000 0.287 175 Y C 1.714 177.302 175.900 -0.519 0.000 1.156 175 Y CA 1.302 58.839 58.100 -0.938 0.000 1.182 175 Y CB -0.322 37.841 38.460 -0.494 0.000 0.979 175 Y HN -0.043 nan 8.280 nan 0.000 0.521 176 F N 0.925 120.516 119.950 -0.599 0.000 2.307 176 F HA -0.153 4.375 4.527 0.001 0.000 0.301 176 F C 2.158 177.668 175.800 -0.483 0.000 1.076 176 F CA 1.219 58.820 58.000 -0.664 0.000 1.383 176 F CB -0.550 37.954 39.000 -0.828 0.000 1.055 176 F HN 0.211 nan 8.300 nan 0.000 0.526 177 E N -0.957 119.104 120.200 -0.231 0.000 2.162 177 E HA -0.074 4.277 4.350 0.001 0.000 0.193 177 E C 1.950 178.501 176.600 -0.083 0.000 0.953 177 E CA 1.148 57.483 56.400 -0.108 0.000 0.849 177 E CB -0.661 29.014 29.700 -0.042 0.000 0.810 177 E HN 0.588 nan 8.360 nan 0.000 0.470 178 H N -0.901 118.136 119.070 -0.056 0.000 2.525 178 H HA 0.312 4.868 4.556 0.001 0.000 0.275 178 H C 1.420 176.728 175.328 -0.034 0.000 0.984 178 H CA 0.864 56.898 56.048 -0.024 0.000 1.264 178 H CB -0.198 29.572 29.762 0.012 0.000 1.432 178 H HN 0.197 nan 8.280 nan 0.000 0.549 179 G N 0.420 109.137 108.800 -0.139 0.000 2.166 179 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 179 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 179 G C -0.180 174.922 174.900 0.338 0.000 0.986 179 G CA 0.516 45.560 45.100 -0.093 0.000 0.683 179 G HN 0.704 nan 8.290 nan 0.000 0.527 180 D N 0.615 121.415 120.400 0.666 0.000 2.411 180 D HA 0.467 5.108 4.640 0.001 0.000 0.225 180 D C 1.944 178.508 176.300 0.440 0.000 1.156 180 D CA 0.426 54.682 54.000 0.427 0.000 0.874 180 D CB 0.562 41.461 40.800 0.164 0.000 1.034 180 D HN 0.226 nan 8.370 nan 0.000 0.502 181 T N 1.060 115.791 114.554 0.295 0.000 2.962 181 T HA -0.150 4.201 4.350 0.001 0.000 0.270 181 T C 1.317 176.020 174.700 0.005 0.000 1.088 181 T CA 0.993 63.115 62.100 0.036 0.000 1.127 181 T CB -0.293 68.579 68.868 0.007 0.000 0.883 181 T HN 0.326 nan 8.240 nan 0.000 0.493 182 N N 1.322 120.049 118.700 0.045 0.000 2.309 182 N HA -0.022 4.719 4.740 0.001 0.000 0.182 182 N C 1.843 177.351 175.510 -0.004 0.000 1.018 182 N CA 1.037 54.093 53.050 0.011 0.000 0.876 182 N CB -0.201 38.293 38.487 0.013 0.000 0.972 182 N HN 0.540 nan 8.380 nan 0.000 0.434 183 E N 0.759 120.966 120.200 0.012 0.000 2.047 183 E HA -0.091 4.260 4.350 0.001 0.000 0.191 183 E C 1.677 178.276 176.600 -0.001 0.000 0.987 183 E CA 0.870 57.259 56.400 -0.018 0.000 0.799 183 E CB -0.121 29.527 29.700 -0.087 0.000 0.752 183 E HN 0.066 nan 8.360 nan 0.000 0.449 184 V N 1.021 120.933 119.914 -0.004 0.000 2.343 184 V HA -0.244 3.877 4.120 0.001 0.000 0.247 184 V C 2.417 178.468 176.094 -0.072 0.000 1.051 184 V CA 1.775 64.028 62.300 -0.079 0.000 1.036 184 V CB -1.027 30.659 31.823 -0.229 0.000 0.654 184 V HN 0.471 nan 8.190 nan 0.000 0.451 185 A N -0.673 122.110 122.820 -0.062 0.000 1.908 185 A HA -0.179 4.142 4.320 0.001 0.000 0.218 185 A C 1.430 178.996 177.584 -0.030 0.000 1.181 185 A CA 1.168 53.179 52.037 -0.044 0.000 0.627 185 A CB -0.377 18.604 19.000 -0.032 0.000 0.818 185 A HN 0.644 nan 8.150 nan 0.000 0.445 189 R N 1.032 121.527 120.500 -0.009 0.000 2.092 189 R HA -0.119 4.222 4.340 0.001 0.000 0.231 189 R C 1.274 177.572 176.300 -0.004 0.000 1.119 189 R CA 1.761 57.857 56.100 -0.006 0.000 0.970 189 R CB -0.063 30.232 30.300 -0.009 0.000 0.864 189 R HN 0.324 nan 8.270 nan 0.000 0.440 190 D N 0.671 121.067 120.400 -0.007 0.000 2.117 190 D HA -0.116 4.524 4.640 0.001 0.000 0.198 190 D C 1.923 178.223 176.300 0.000 0.000 0.982 190 D CA 1.018 55.015 54.000 -0.005 0.000 0.828 190 D CB -0.041 40.753 40.800 -0.010 0.000 0.967 190 D HN 0.180 nan 8.370 nan 0.000 0.464 191 L N 0.142 121.369 121.223 0.005 0.000 2.156 191 L HA -0.040 4.300 4.340 0.001 0.000 0.208 191 L C 0.713 177.596 176.870 0.021 0.000 1.095 191 L CA 0.305 55.156 54.840 0.018 0.000 0.770 191 L CB -0.491 41.589 42.059 0.035 0.000 0.914 191 L HN 0.145 nan 8.230 nan 0.000 0.439 192 N N 1.096 119.804 118.700 0.014 0.000 2.688 192 N HA -0.197 4.544 4.740 0.001 0.000 0.258 192 N C -0.314 175.202 175.510 0.012 0.000 1.016 192 N CA -0.410 52.645 53.050 0.009 0.000 0.747 192 N CB -0.639 37.851 38.487 0.004 0.000 0.895 192 N HN 0.218 nan 8.380 nan 0.000 0.543 193 L N 0.549 121.784 121.223 0.020 0.000 2.461 193 L HA 0.211 4.552 4.340 0.001 0.000 0.272 193 L C 1.955 178.815 176.870 -0.017 0.000 1.197 193 L CA 0.256 55.104 54.840 0.012 0.000 0.836 193 L CB 0.544 42.623 42.059 0.034 0.000 1.105 193 L HN 0.342 nan 8.230 nan 0.000 0.477 194 G N 2.142 110.920 108.800 -0.036 0.000 3.152 194 G HA2 0.111 4.072 3.960 0.001 0.000 0.157 194 G HA3 0.111 4.072 3.960 0.001 0.000 0.157 194 G C 0.149 175.012 174.900 -0.062 0.000 1.786 194 G CA -0.371 44.703 45.100 -0.043 0.000 1.055 194 G HN 0.664 nan 8.290 nan 0.000 0.528 198 S N 0.405 116.043 115.700 -0.102 0.000 2.469 198 S HA -0.009 4.461 4.470 0.001 0.000 0.238 198 S C 1.587 176.120 174.600 -0.112 0.000 0.998 198 S CA 1.184 59.328 58.200 -0.093 0.000 0.957 198 S CB -0.094 63.059 63.200 -0.080 0.000 0.764 198 S HN 0.532 nan 8.310 nan 0.000 0.514 199 G N 0.861 109.555 108.800 -0.176 0.000 2.572 199 G HA2 -0.012 3.949 3.960 0.001 0.000 0.216 199 G HA3 -0.012 3.949 3.960 0.001 0.000 0.216 199 G C 1.274 176.275 174.900 0.170 0.000 1.133 199 G CA 0.297 45.315 45.100 -0.136 0.000 0.791 199 G HN 0.429 nan 8.290 nan 0.000 0.538 200 V N 1.683 121.706 119.914 0.183 0.000 2.270 200 V HA -0.086 4.035 4.120 0.001 0.000 0.245 200 V C 0.363 176.451 176.094 -0.010 0.000 1.043 200 V CA 1.927 64.324 62.300 0.161 0.000 1.014 200 V CB -1.029 30.848 31.823 0.091 0.000 0.645 200 V HN 0.231 nan 8.190 nan 0.000 0.447 201 P HA -0.094 nan 4.420 nan 0.000 0.216 201 P C 1.950 179.099 177.300 -0.251 0.000 1.153 201 P CA 1.244 64.224 63.100 -0.201 0.000 0.848 201 P CB -0.092 31.439 31.700 -0.281 0.000 0.787 202 V N -0.380 119.414 119.914 -0.201 0.000 2.287 202 V HA -0.232 3.889 4.120 0.001 0.000 0.248 202 V C 2.376 178.407 176.094 -0.106 0.000 1.053 202 V CA 1.721 63.915 62.300 -0.176 0.000 1.027 202 V CB -1.297 30.465 31.823 -0.101 0.000 0.646 202 V HN 0.067 nan 8.190 nan 0.000 0.447 203 L N 0.780 121.987 121.223 -0.026 0.000 2.056 203 L HA -0.038 4.303 4.340 0.001 0.000 0.207 203 L C 2.460 179.303 176.870 -0.045 0.000 1.078 203 L CA 2.290 57.121 54.840 -0.014 0.000 0.749 203 L CB -1.077 40.986 42.059 0.006 0.000 0.901 203 L HN 0.220 nan 8.230 nan 0.000 0.433 204 A N -1.079 121.700 122.820 -0.068 0.000 1.883 204 A HA -0.172 4.149 4.320 0.001 0.000 0.217 204 A C 2.280 179.869 177.584 0.009 0.000 1.186 204 A CA 2.190 54.215 52.037 -0.020 0.000 0.624 204 A CB -1.176 17.798 19.000 -0.043 0.000 0.822 204 A HN 0.300 nan 8.150 nan 0.000 0.444 205 V N -0.044 119.747 119.914 -0.205 0.000 2.295 205 V HA -0.235 3.885 4.120 0.001 0.000 0.246 205 V C 2.816 178.834 176.094 -0.126 0.000 1.049 205 V CA 2.356 64.415 62.300 -0.402 0.000 1.024 205 V CB -0.880 30.512 31.823 -0.718 0.000 0.648 205 V HN 0.578 nan 8.190 nan 0.000 0.447 206 S N 0.142 115.795 115.700 -0.078 0.000 2.370 206 S HA -0.173 4.298 4.470 0.001 0.000 0.226 206 S C 1.889 176.524 174.600 0.058 0.000 1.033 206 S CA 1.694 59.892 58.200 -0.005 0.000 1.011 206 S CB -0.397 62.798 63.200 -0.008 0.000 0.852 206 S HN 0.470 nan 8.310 nan 0.000 0.457 207 L N 0.914 122.196 121.223 0.098 0.000 2.109 207 L HA -0.049 4.292 4.340 0.001 0.000 0.207 207 L C 2.758 179.774 176.870 0.243 0.000 1.086 207 L CA 1.060 56.009 54.840 0.181 0.000 0.760 207 L CB -0.638 41.553 42.059 0.220 0.000 0.910 207 L HN 0.318 nan 8.230 nan 0.000 0.437 208 A N 0.079 123.056 122.820 0.261 0.000 1.972 208 A HA -0.140 4.181 4.320 0.001 0.000 0.219 208 A C 2.254 179.917 177.584 0.132 0.000 1.169 208 A CA 1.187 53.307 52.037 0.138 0.000 0.635 208 A CB -0.648 18.491 19.000 0.233 0.000 0.810 208 A HN 0.353 nan 8.150 nan 0.000 0.446 209 L N -0.679 120.636 121.223 0.154 0.000 2.127 209 L HA -0.201 4.139 4.340 0.001 0.000 0.211 209 L C 2.096 179.014 176.870 0.080 0.000 1.089 209 L CA 1.546 56.466 54.840 0.133 0.000 0.757 209 L CB -0.376 41.753 42.059 0.116 0.000 0.899 209 L HN 0.478 nan 8.230 nan 0.000 0.434 210 E N -0.687 119.560 120.200 0.078 0.000 2.474 210 E HA 0.094 4.445 4.350 0.001 0.000 0.195 210 E C 1.018 177.651 176.600 0.055 0.000 1.039 210 E CA 0.050 56.486 56.400 0.059 0.000 0.881 210 E CB 0.409 30.147 29.700 0.063 0.000 0.970 210 E HN 0.463 nan 8.360 nan 0.000 0.486 211 G N 0.791 109.626 108.800 0.058 0.000 2.736 211 G HA2 0.212 4.172 3.960 0.001 0.000 0.229 211 G HA3 0.212 4.172 3.960 0.001 0.000 0.229 211 G C -0.112 174.705 174.900 -0.138 0.000 1.380 211 G CA -0.583 44.548 45.100 0.051 0.000 1.040 211 G HN -0.149 nan 8.290 nan 0.000 0.568 212 K N -0.209 119.906 120.400 -0.476 0.000 2.168 212 K HA 0.376 4.697 4.320 0.001 0.000 0.258 212 K C 1.361 177.736 176.600 -0.374 0.000 1.010 212 K CA 0.067 56.036 56.287 -0.530 0.000 0.929 212 K CB 1.305 33.298 32.500 -0.844 0.000 0.998 212 K HN 0.373 nan 8.250 nan 0.000 0.479 213 A N 1.355 124.030 122.820 -0.243 0.000 1.972 213 A HA -0.190 4.131 4.320 0.001 0.000 0.219 213 A C 2.135 179.619 177.584 -0.167 0.000 1.169 213 A CA 2.245 54.183 52.037 -0.165 0.000 0.635 213 A CB -0.646 18.279 19.000 -0.126 0.000 0.810 213 A HN 0.782 nan 8.150 nan 0.000 0.446 214 S N -0.428 115.144 115.700 -0.213 0.000 2.399 214 S HA -0.238 4.233 4.470 0.001 0.000 0.231 214 S C 1.678 176.225 174.600 -0.089 0.000 1.022 214 S CA 1.403 59.519 58.200 -0.141 0.000 0.983 214 S CB -1.030 62.089 63.200 -0.135 0.000 0.803 214 S HN 0.799 nan 8.310 nan 0.000 0.480 215 H N 1.205 120.097 119.070 -0.297 0.000 2.389 215 H HA 0.111 4.668 4.556 0.001 0.000 0.299 215 H C 2.604 177.754 175.328 -0.297 0.000 1.081 215 H CA 1.103 56.800 56.048 -0.585 0.000 1.345 215 H CB 0.009 29.126 29.762 -1.076 0.000 1.393 215 H HN 0.351 nan 8.280 nan 0.000 0.520 216 R N 0.755 121.247 120.500 -0.014 0.000 2.092 216 R HA -0.072 4.269 4.340 0.001 0.000 0.231 216 R C 1.270 177.618 176.300 0.081 0.000 1.119 216 R CA 0.559 56.736 56.100 0.128 0.000 0.970 216 R CB 0.031 30.308 30.300 -0.040 0.000 0.864 216 R HN 0.257 nan 8.270 nan 0.000 0.440 220 S N 1.588 117.553 115.700 0.441 0.000 2.382 220 S HA -0.098 4.373 4.470 0.001 0.000 0.228 220 S C 1.918 176.655 174.600 0.229 0.000 1.027 220 S CA 1.782 60.191 58.200 0.348 0.000 0.991 220 S CB -0.178 63.160 63.200 0.230 0.000 0.823 220 S HN 0.336 nan 8.310 nan 0.000 0.469 221 K N 1.655 122.184 120.400 0.216 0.000 2.057 221 K HA 0.008 4.329 4.320 0.001 0.000 0.207 221 K C 1.901 178.596 176.600 0.157 0.000 1.049 221 K CA 0.939 57.332 56.287 0.178 0.000 0.931 221 K CB -0.737 31.880 32.500 0.196 0.000 0.714 221 K HN 0.268 nan 8.250 nan 0.000 0.440 222 L N 0.586 121.914 121.223 0.175 0.000 2.017 222 L HA -0.068 4.273 4.340 0.001 0.000 0.208 222 L C 1.912 178.785 176.870 0.006 0.000 1.073 222 L CA 1.626 56.470 54.840 0.007 0.000 0.745 222 L CB -0.435 41.527 42.059 -0.162 0.000 0.894 222 L HN 0.250 nan 8.230 nan 0.000 0.432 223 L N -1.275 119.987 121.223 0.064 0.000 2.042 223 L HA -0.218 4.123 4.340 0.001 0.000 0.210 223 L C 2.714 179.624 176.870 0.065 0.000 1.076 223 L CA 1.600 56.475 54.840 0.059 0.000 0.749 223 L CB -1.000 41.127 42.059 0.114 0.000 0.893 223 L HN 0.376 nan 8.230 nan 0.000 0.432 224 S N -0.285 115.467 115.700 0.086 0.000 2.368 224 S HA -0.199 4.271 4.470 0.001 0.000 0.225 224 S C 1.586 176.215 174.600 0.047 0.000 1.030 224 S CA 1.699 59.941 58.200 0.071 0.000 0.999 224 S CB -0.167 63.079 63.200 0.078 0.000 0.844 224 S HN 0.394 nan 8.310 nan 0.000 0.459 225 D N 1.128 121.552 120.400 0.041 0.000 2.117 225 D HA 0.012 4.653 4.640 0.001 0.000 0.198 225 D C 1.949 178.253 176.300 0.006 0.000 0.982 225 D CA 0.871 54.886 54.000 0.024 0.000 0.828 225 D CB -0.381 40.433 40.800 0.024 0.000 0.967 225 D HN 0.382 nan 8.370 nan 0.000 0.464 226 L N 0.104 121.321 121.223 -0.009 0.000 2.141 226 L HA -0.043 4.298 4.340 0.001 0.000 0.209 226 L C 1.264 178.132 176.870 -0.004 0.000 1.094 226 L CA 0.135 54.963 54.840 -0.019 0.000 0.763 226 L CB -0.197 41.837 42.059 -0.041 0.000 0.908 226 L HN 0.089 nan 8.230 nan 0.000 0.437 227 C N 1.520 120.825 119.300 0.009 0.000 2.651 227 C HA 0.399 4.859 4.460 0.001 0.000 0.410 227 C C 1.624 176.622 174.990 0.013 0.000 1.372 227 C CA 0.472 59.499 59.018 0.015 0.000 1.707 227 C CB -1.012 26.746 27.740 0.029 0.000 2.501 227 C HN 0.819 nan 8.230 nan 0.000 0.598 228 G N 4.713 113.519 108.800 0.009 0.000 2.179 228 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 228 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 228 G C 0.521 175.424 174.900 0.005 0.000 0.990 228 G CA 0.588 45.693 45.100 0.008 0.000 0.646 228 G HN 0.723 nan 8.290 nan 0.000 0.517 229 T N -1.050 113.505 114.554 0.002 0.000 3.221 229 T HA 0.484 4.835 4.350 0.001 0.000 0.250 229 T C 1.091 175.789 174.700 -0.004 0.000 0.988 229 T CA 1.404 63.504 62.100 -0.001 0.000 1.163 229 T CB 0.389 69.255 68.868 -0.003 0.000 1.098 229 T HN 1.288 nan 8.240 nan 0.000 0.422 233 T N -1.332 113.231 114.554 0.015 0.000 2.881 233 T HA -0.035 4.315 4.350 0.001 0.000 0.270 233 T C 1.676 176.389 174.700 0.022 0.000 1.068 233 T CA 2.072 64.184 62.100 0.020 0.000 1.131 233 T CB -1.257 67.620 68.868 0.015 0.000 0.871 233 T HN 0.695 nan 8.240 nan 0.000 0.479 234 T N 2.057 116.622 114.554 0.019 0.000 2.777 234 T HA -0.083 4.268 4.350 0.001 0.000 0.266 234 T C 1.697 176.410 174.700 0.022 0.000 1.040 234 T CA 1.352 63.465 62.100 0.022 0.000 1.141 234 T CB -0.441 68.436 68.868 0.016 0.000 0.868 234 T HN 0.465 nan 8.240 nan 0.000 0.444 235 D N 0.925 121.332 120.400 0.011 0.000 2.117 235 D HA -0.050 4.591 4.640 0.001 0.000 0.198 235 D C 2.296 178.599 176.300 0.004 0.000 0.982 235 D CA 0.726 54.725 54.000 -0.001 0.000 0.828 235 D CB -0.368 40.425 40.800 -0.012 0.000 0.967 235 D HN 0.201 nan 8.370 nan 0.000 0.464 236 V N 1.313 121.240 119.914 0.023 0.000 2.295 236 V HA -0.236 3.884 4.120 0.001 0.000 0.246 236 V C 2.510 178.674 176.094 0.117 0.000 1.049 236 V CA 1.839 64.174 62.300 0.059 0.000 1.024 236 V CB -0.475 31.406 31.823 0.097 0.000 0.648 236 V HN 0.215 nan 8.190 nan 0.000 0.447 237 E N 0.216 120.458 120.200 0.070 0.000 2.077 237 E HA -0.261 4.090 4.350 0.001 0.000 0.193 237 E C 2.242 178.924 176.600 0.138 0.000 0.989 237 E CA 1.391 57.821 56.400 0.050 0.000 0.800 237 E CB -0.058 29.677 29.700 0.059 0.000 0.746 237 E HN 0.577 nan 8.360 nan 0.000 0.452 238 K N 0.039 120.495 120.400 0.093 0.000 2.147 238 K HA -0.073 4.247 4.320 0.001 0.000 0.205 238 K C 2.333 178.964 176.600 0.050 0.000 1.049 238 K CA 1.307 57.644 56.287 0.082 0.000 0.936 238 K CB 0.004 32.523 32.500 0.032 0.000 0.722 238 K HN 0.008 nan 8.250 nan 0.000 0.446 239 S N 0.724 116.416 115.700 -0.012 0.000 2.368 239 S HA -0.090 4.381 4.470 0.001 0.000 0.225 239 S C 1.673 176.171 174.600 -0.170 0.000 1.030 239 S CA 1.204 59.324 58.200 -0.133 0.000 0.999 239 S CB -0.271 62.781 63.200 -0.248 0.000 0.844 239 S HN 0.181 nan 8.310 nan 0.000 0.459 240 F N 2.058 121.996 119.950 -0.021 0.000 2.234 240 F HA -0.046 4.482 4.527 0.001 0.000 0.299 240 F C 2.150 178.038 175.800 0.147 0.000 1.087 240 F CA 0.755 58.766 58.000 0.020 0.000 1.340 240 F CB -0.424 38.510 39.000 -0.110 0.000 1.031 240 F HN 0.107 nan 8.300 nan 0.000 0.500 241 D N 0.210 120.827 120.400 0.361 0.000 2.117 241 D HA -0.140 4.501 4.640 0.001 0.000 0.197 241 D C 2.126 178.522 176.300 0.159 0.000 0.987 241 D CA 1.192 55.393 54.000 0.335 0.000 0.829 241 D CB -0.260 40.732 40.800 0.321 0.000 0.961 241 D HN 0.234 nan 8.370 nan 0.000 0.460 242 K N 0.022 120.473 120.400 0.086 0.000 2.025 242 K HA -0.103 4.217 4.320 0.001 0.000 0.207 242 K C 2.050 178.656 176.600 0.009 0.000 1.049 242 K CA 0.357 56.659 56.287 0.026 0.000 0.933 242 K CB -0.211 32.278 32.500 -0.018 0.000 0.714 242 K HN 0.011 nan 8.250 nan 0.000 0.438 243 L N 1.640 122.855 121.223 -0.013 0.000 2.012 243 L HA -0.178 4.162 4.340 0.001 0.000 0.210 243 L C 1.901 178.786 176.870 0.025 0.000 1.073 243 L CA 1.581 56.407 54.840 -0.025 0.000 0.748 243 L CB -0.391 41.617 42.059 -0.084 0.000 0.891 243 L HN 0.159 nan 8.230 nan 0.000 0.431 244 L N -0.877 120.379 121.223 0.056 0.000 2.083 244 L HA -0.217 4.124 4.340 0.001 0.000 0.209 244 L C 2.566 179.431 176.870 -0.008 0.000 1.083 244 L CA 1.075 55.920 54.840 0.007 0.000 0.752 244 L CB -0.704 41.307 42.059 -0.080 0.000 0.899 244 L HN 0.218 nan 8.230 nan 0.000 0.433 245 K N -0.224 120.181 120.400 0.009 0.000 2.148 245 K HA -0.113 4.208 4.320 0.001 0.000 0.204 245 K C 1.450 178.054 176.600 0.008 0.000 1.050 245 K CA 1.055 57.348 56.287 0.010 0.000 0.942 245 K CB -0.309 32.205 32.500 0.023 0.000 0.724 245 K HN 0.307 nan 8.250 nan 0.000 0.446 246 D N 0.623 121.027 120.400 0.007 0.000 2.347 246 D HA -0.058 4.582 4.640 0.001 0.000 0.213 246 D C 1.731 178.037 176.300 0.009 0.000 0.985 246 D CA 0.046 54.050 54.000 0.006 0.000 0.879 246 D CB 0.014 40.814 40.800 -0.000 0.000 0.919 246 D HN -0.054 nan 8.370 nan 0.000 0.526 247 L N 1.380 122.610 121.223 0.011 0.000 2.021 247 L HA -0.149 4.191 4.340 0.001 0.000 0.215 247 L C -0.790 176.090 176.870 0.015 0.000 1.074 247 L CA 2.136 56.986 54.840 0.017 0.000 0.760 247 L CB -1.459 40.611 42.059 0.017 0.000 0.889 247 L HN 0.007 nan 8.230 nan 0.000 0.433 248 P HA -0.149 nan 4.420 nan 0.000 0.216 248 P C 1.367 178.674 177.300 0.012 0.000 1.150 248 P CA 1.232 64.339 63.100 0.010 0.000 0.837 248 P CB 0.170 31.875 31.700 0.008 0.000 0.786 249 E N -0.969 119.239 120.200 0.012 0.000 2.076 249 E HA -0.030 4.321 4.350 0.001 0.000 0.190 249 E C 1.925 178.534 176.600 0.016 0.000 0.979 249 E CA 0.718 57.125 56.400 0.013 0.000 0.807 249 E CB -1.002 28.705 29.700 0.012 0.000 0.761 249 E HN 0.137 nan 8.360 nan 0.000 0.454 250 L N 0.036 121.270 121.223 0.018 0.000 2.079 250 L HA -0.159 4.182 4.340 0.001 0.000 0.210 250 L C 2.262 179.148 176.870 0.027 0.000 1.081 250 L CA 1.179 56.033 54.840 0.023 0.000 0.752 250 L CB -0.496 41.578 42.059 0.026 0.000 0.896 250 L HN 0.128 nan 8.230 nan 0.000 0.433 251 A N -0.226 122.608 122.820 0.025 0.000 2.121 251 A HA -0.082 4.239 4.320 0.001 0.000 0.218 251 A C 2.228 179.823 177.584 0.019 0.000 1.154 251 A CA 1.003 53.054 52.037 0.024 0.000 0.679 251 A CB -0.527 18.486 19.000 0.021 0.000 0.795 251 A HN 0.391 nan 8.150 nan 0.000 0.458 252 L N -0.913 120.321 121.223 0.018 0.000 2.156 252 L HA -0.115 4.226 4.340 0.001 0.000 0.208 252 L C 1.673 178.553 176.870 0.016 0.000 1.095 252 L CA 1.192 56.041 54.840 0.015 0.000 0.770 252 L CB -0.365 41.702 42.059 0.013 0.000 0.914 252 L HN 0.302 nan 8.230 nan 0.000 0.439 253 D N -1.139 119.272 120.400 0.019 0.000 2.240 253 D HA 0.004 4.644 4.640 0.001 0.000 0.206 253 D C 0.462 176.775 176.300 0.022 0.000 0.963 253 D CA 0.887 54.899 54.000 0.020 0.000 0.863 253 D CB 0.500 41.315 40.800 0.024 0.000 0.973 253 D HN 0.165 nan 8.370 nan 0.000 0.501 254 T N 1.813 116.382 114.554 0.026 0.000 3.068 254 T HA 0.228 4.578 4.350 0.001 0.000 0.364 254 T C -2.111 172.605 174.700 0.026 0.000 1.161 254 T CA -1.268 60.848 62.100 0.028 0.000 1.155 254 T CB 2.522 71.413 68.868 0.039 0.000 1.060 254 T HN -0.221 nan 8.240 nan 0.000 0.513 255 P HA -0.113 nan 4.420 nan 0.000 0.217 255 P C 1.131 178.444 177.300 0.021 0.000 1.151 255 P CA 1.057 64.168 63.100 0.018 0.000 0.849 255 P CB 0.176 31.883 31.700 0.012 0.000 0.787 256 R N -1.045 119.468 120.500 0.022 0.000 2.363 256 R HA 0.304 4.644 4.340 0.001 0.000 0.236 256 R C 1.813 178.137 176.300 0.041 0.000 0.966 256 R CA 0.265 56.380 56.100 0.025 0.000 1.100 256 R CB -0.333 29.976 30.300 0.016 0.000 1.125 256 R HN 0.138 nan 8.270 nan 0.000 0.514 257 A N 2.620 125.469 122.820 0.049 0.000 1.917 257 A HA -0.117 4.203 4.320 0.001 0.000 0.219 257 A C -0.500 177.134 177.584 0.082 0.000 1.182 257 A CA 1.208 53.288 52.037 0.071 0.000 0.633 257 A CB -1.051 17.985 19.000 0.060 0.000 0.819 257 A HN 0.162 nan 8.150 nan 0.000 0.448 258 P HA -0.166 nan 4.420 nan 0.000 0.215 258 P C 1.302 178.643 177.300 0.067 0.000 1.157 258 P CA 1.580 64.716 63.100 0.059 0.000 0.868 258 P CB -0.071 31.650 31.700 0.036 0.000 0.788 259 Q N -0.834 118.996 119.800 0.051 0.000 2.119 259 Q HA -0.061 4.280 4.340 0.001 0.000 0.201 259 Q C 2.177 178.207 176.000 0.051 0.000 0.972 259 Q CA 1.264 57.091 55.803 0.040 0.000 0.847 259 Q CB -1.190 27.560 28.738 0.021 0.000 0.903 259 Q HN 0.248 nan 8.270 nan 0.000 0.433 260 L N -0.753 120.513 121.223 0.070 0.000 2.093 260 L HA -0.119 4.221 4.340 0.001 0.000 0.208 260 L C 2.044 179.040 176.870 0.210 0.000 1.085 260 L CA 0.577 55.465 54.840 0.080 0.000 0.755 260 L CB -0.387 41.739 42.059 0.112 0.000 0.904 260 L HN 0.089 nan 8.230 nan 0.000 0.435 261 V N 0.233 120.309 119.914 0.270 0.000 2.515 261 V HA -0.158 3.963 4.120 0.001 0.000 0.250 261 V C 2.604 178.878 176.094 0.301 0.000 1.058 261 V CA 1.803 64.330 62.300 0.378 0.000 1.064 261 V CB -0.979 30.990 31.823 0.243 0.000 0.675 261 V HN 0.558 nan 8.190 nan 0.000 0.461 262 G N -0.704 108.196 108.800 0.165 0.000 2.440 262 G HA2 -0.359 3.601 3.960 0.001 0.000 0.218 262 G HA3 -0.359 3.601 3.960 0.001 0.000 0.218 262 G C 1.515 176.463 174.900 0.081 0.000 1.154 262 G CA 1.121 46.284 45.100 0.105 0.000 0.767 262 G HN 0.502 nan 8.290 nan 0.000 0.552 263 Q N -0.156 119.666 119.800 0.038 0.000 2.119 263 Q HA 0.017 4.358 4.340 0.001 0.000 0.201 263 Q C 2.102 178.087 176.000 -0.026 0.000 0.972 263 Q CA 1.127 56.901 55.803 -0.049 0.000 0.847 263 Q CB -0.541 28.101 28.738 -0.159 0.000 0.903 263 Q HN 0.427 nan 8.270 nan 0.000 0.433 264 F N -0.099 119.922 119.950 0.120 0.000 2.134 264 F HA -0.126 4.402 4.527 0.001 0.000 0.299 264 F C 1.986 177.880 175.800 0.158 0.000 1.097 264 F CA 1.072 59.194 58.000 0.203 0.000 1.264 264 F CB -0.315 38.871 39.000 0.311 0.000 1.001 264 F HN 0.100 nan 8.300 nan 0.000 0.479 265 I N -0.600 120.109 120.570 0.232 0.000 2.202 265 I HA -0.307 3.864 4.170 0.001 0.000 0.242 265 I C 2.633 178.686 176.117 -0.107 0.000 1.091 265 I CA 1.208 62.415 61.300 -0.155 0.000 1.368 265 I CB -0.819 37.143 38.000 -0.065 0.000 1.058 265 I HN 0.082 nan 8.210 nan 0.000 0.410 266 A N 0.839 123.651 122.820 -0.014 0.000 1.908 266 A HA -0.278 4.042 4.320 0.001 0.000 0.218 266 A C 2.327 179.904 177.584 -0.011 0.000 1.181 266 A CA 2.125 54.153 52.037 -0.014 0.000 0.627 266 A CB -0.562 18.435 19.000 -0.004 0.000 0.818 266 A HN 0.313 nan 8.150 nan 0.000 0.445 267 R N 0.226 120.732 120.500 0.010 0.000 2.092 267 R HA 0.030 4.371 4.340 0.001 0.000 0.231 267 R C 2.079 178.406 176.300 0.044 0.000 1.119 267 R CA 1.907 58.025 56.100 0.030 0.000 0.970 267 R CB -0.949 29.376 30.300 0.042 0.000 0.864 267 R HN 0.375 nan 8.270 nan 0.000 0.440 268 A N -0.229 122.616 122.820 0.041 0.000 1.933 268 A HA -0.059 4.262 4.320 0.001 0.000 0.218 268 A C 2.300 179.857 177.584 -0.045 0.000 1.175 268 A CA 1.641 53.688 52.037 0.016 0.000 0.628 268 A CB -0.601 18.347 19.000 -0.086 0.000 0.814 268 A HN 0.182 nan 8.150 nan 0.000 0.444 269 V N -0.151 119.715 119.914 -0.079 0.000 2.358 269 V HA -0.149 3.972 4.120 0.001 0.000 0.246 269 V C 2.802 178.887 176.094 -0.015 0.000 1.047 269 V CA 1.848 64.117 62.300 -0.051 0.000 1.035 269 V CB -1.353 30.446 31.823 -0.039 0.000 0.658 269 V HN 0.604 nan 8.190 nan 0.000 0.452 270 G N -0.258 108.539 108.800 -0.006 0.000 2.418 270 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 270 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 270 G C 1.136 176.044 174.900 0.013 0.000 1.158 270 G CA 0.953 46.056 45.100 0.005 0.000 0.771 270 G HN 0.511 nan 8.290 nan 0.000 0.545 271 D N 0.425 120.838 120.400 0.022 0.000 2.363 271 D HA 0.139 4.780 4.640 0.001 0.000 0.226 271 D C 2.041 178.356 176.300 0.024 0.000 1.020 271 D CA 0.936 54.954 54.000 0.031 0.000 0.892 271 D CB -0.211 40.620 40.800 0.051 0.000 0.900 271 D HN 0.409 nan 8.370 nan 0.000 0.531 272 G N 1.623 110.431 108.800 0.013 0.000 2.143 272 G HA2 -0.312 3.649 3.960 0.001 0.000 0.248 272 G HA3 -0.312 3.649 3.960 0.001 0.000 0.248 272 G C 0.940 175.845 174.900 0.009 0.000 0.991 272 G CA 0.531 45.636 45.100 0.009 0.000 0.689 272 G HN 0.534 nan 8.290 nan 0.000 0.522 273 I N -2.560 118.017 120.570 0.012 0.000 3.883 273 I HA 0.720 4.890 4.170 0.001 0.000 0.326 273 I C 0.251 176.364 176.117 -0.007 0.000 1.283 273 I CA -0.328 60.984 61.300 0.020 0.000 1.161 273 I CB 0.484 38.517 38.000 0.055 0.000 1.012 273 I HN 0.114 nan 8.210 nan 0.000 0.421 274 L N 1.494 122.685 121.223 -0.054 0.000 2.476 274 L HA 0.472 4.813 4.340 0.001 0.000 0.269 274 L C -0.452 176.378 176.870 -0.068 0.000 0.965 274 L CA -0.629 54.130 54.840 -0.136 0.000 0.845 274 L CB 1.457 43.314 42.059 -0.337 0.000 1.259 274 L HN 0.264 nan 8.230 nan 0.000 0.403 275 C N 3.856 123.146 119.300 -0.017 0.000 2.634 275 C HA 0.094 4.555 4.460 0.001 0.000 0.417 275 C C 1.785 176.810 174.990 0.058 0.000 1.334 275 C CA 0.449 59.486 59.018 0.032 0.000 1.829 275 C CB -0.419 27.357 27.740 0.059 0.000 2.665 275 C HN 1.054 nan 8.230 nan 0.000 0.614 276 N N 2.158 120.882 118.700 0.040 0.000 2.520 276 N HA -0.113 4.627 4.740 0.001 0.000 0.185 276 N C 1.085 176.628 175.510 0.055 0.000 1.068 276 N CA 1.628 54.703 53.050 0.041 0.000 0.911 276 N CB -0.511 37.990 38.487 0.023 0.000 0.961 276 N HN 0.849 nan 8.380 nan 0.000 0.446 277 T N -5.161 109.431 114.554 0.063 0.000 3.086 277 T HA 0.033 4.384 4.350 0.001 0.000 0.250 277 T C 1.399 176.136 174.700 0.061 0.000 1.074 277 T CA -0.489 61.638 62.100 0.045 0.000 0.988 277 T CB -0.572 68.309 68.868 0.022 0.000 0.988 277 T HN 0.195 nan 8.240 nan 0.000 0.530 278 Y N 2.577 122.871 120.300 -0.010 0.000 2.114 278 Y HA -0.105 4.445 4.550 0.001 0.000 0.282 278 Y C 1.892 177.836 175.900 0.073 0.000 1.165 278 Y CA 1.282 59.388 58.100 0.010 0.000 1.148 278 Y CB -0.404 38.059 38.460 0.006 0.000 0.972 278 Y HN 0.144 nan 8.280 nan 0.000 0.504 279 I N 0.407 121.011 120.570 0.057 0.000 2.226 279 I HA -0.287 3.884 4.170 0.001 0.000 0.245 279 I C 2.035 178.145 176.117 -0.013 0.000 1.100 279 I CA 1.598 62.908 61.300 0.016 0.000 1.374 279 I CB -1.379 36.661 38.000 0.066 0.000 1.057 279 I HN 0.310 nan 8.210 nan 0.000 0.413 280 D N 0.994 121.384 120.400 -0.017 0.000 2.104 280 D HA -0.141 4.499 4.640 0.001 0.000 0.194 280 D C 2.281 178.541 176.300 -0.066 0.000 0.994 280 D CA 1.496 55.480 54.000 -0.026 0.000 0.830 280 D CB -0.071 40.718 40.800 -0.019 0.000 0.959 280 D HN 0.205 nan 8.370 nan 0.000 0.452 281 S N -0.011 115.606 115.700 -0.138 0.000 2.420 281 S HA -0.194 4.277 4.470 0.001 0.000 0.237 281 S C 1.587 176.022 174.600 -0.275 0.000 1.023 281 S CA 0.830 58.891 58.200 -0.231 0.000 0.991 281 S CB -0.310 62.686 63.200 -0.340 0.000 0.792 281 S HN 0.339 nan 8.310 nan 0.000 0.488 282 Y N 0.919 121.108 120.300 -0.185 0.000 2.490 282 Y HA 0.268 4.819 4.550 0.001 0.000 0.281 282 Y C 0.985 176.829 175.900 -0.093 0.000 1.174 282 Y CA -0.168 57.839 58.100 -0.156 0.000 1.295 282 Y CB -0.001 38.328 38.460 -0.218 0.000 1.062 282 Y HN 0.030 nan 8.280 nan 0.000 0.522 283 K N 0.617 121.045 120.400 0.048 0.000 2.228 283 K HA 0.307 4.628 4.320 0.001 0.000 0.284 283 K C 0.647 177.257 176.600 0.017 0.000 1.088 283 K CA 0.733 57.036 56.287 0.028 0.000 0.941 283 K CB -0.627 31.878 32.500 0.008 0.000 1.158 283 K HN 0.445 nan 8.250 nan 0.000 0.438 284 G N 2.593 111.410 108.800 0.028 0.000 2.131 284 G HA2 -0.177 3.784 3.960 0.001 0.000 0.201 284 G HA3 -0.177 3.784 3.960 0.001 0.000 0.201 284 G C 0.427 175.341 174.900 0.023 0.000 1.000 284 G CA 0.220 45.331 45.100 0.018 0.000 0.680 284 G HN 0.613 nan 8.290 nan 0.000 0.514 285 T N -0.557 114.028 114.554 0.050 0.000 3.087 285 T HA 0.385 4.736 4.350 0.001 0.000 0.283 285 T C 0.509 175.270 174.700 0.102 0.000 0.956 285 T CA 0.616 62.752 62.100 0.061 0.000 0.894 285 T CB 1.212 70.102 68.868 0.037 0.000 1.160 285 T HN 0.366 nan 8.240 nan 0.000 0.532 286 V N 2.527 122.497 119.914 0.093 0.000 2.483 286 V HA 0.376 4.497 4.120 0.001 0.000 0.295 286 V C 0.100 176.211 176.094 0.027 0.000 1.035 286 V CA -0.530 61.806 62.300 0.060 0.000 0.896 286 V CB 1.829 33.661 31.823 0.014 0.000 0.986 286 V HN 0.179 nan 8.190 nan 0.000 0.447 287 D N 0.683 121.095 120.400 0.020 0.000 2.394 287 D HA 0.049 4.690 4.640 0.001 0.000 0.226 287 D C 0.999 177.302 176.300 0.004 0.000 0.990 287 D CA 0.273 54.281 54.000 0.013 0.000 0.902 287 D CB -0.043 40.766 40.800 0.015 0.000 1.038 287 D HN 0.559 nan 8.370 nan 0.000 0.499 288 C N 2.106 121.405 119.300 -0.001 0.000 2.648 288 C HA 0.069 4.530 4.460 0.001 0.000 0.406 288 C C 2.261 177.245 174.990 -0.011 0.000 1.406 288 C CA -0.336 58.678 59.018 -0.007 0.000 1.610 288 C CB -0.734 26.997 27.740 -0.014 0.000 2.451 288 C HN 0.128 nan 8.230 nan 0.000 0.608 289 V N 6.236 126.147 119.914 -0.005 0.000 2.626 289 V HA -0.112 4.008 4.120 0.001 0.000 0.252 289 V C 2.219 178.310 176.094 -0.005 0.000 1.067 289 V CA 1.943 64.241 62.300 -0.004 0.000 1.081 289 V CB -0.395 31.428 31.823 0.000 0.000 0.686 289 V HN 0.951 nan 8.190 nan 0.000 0.468 290 Q N -0.063 119.734 119.800 -0.005 0.000 2.083 290 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 290 Q C 2.392 178.387 176.000 -0.009 0.000 0.969 290 Q CA 1.761 57.563 55.803 -0.001 0.000 0.838 290 Q CB -0.599 28.141 28.738 0.003 0.000 0.900 290 Q HN 0.705 nan 8.270 nan 0.000 0.436 291 A N 1.315 124.118 122.820 -0.028 0.000 1.933 291 A HA -0.168 4.153 4.320 0.001 0.000 0.218 291 A C 2.148 179.693 177.584 -0.065 0.000 1.175 291 A CA 1.031 53.030 52.037 -0.064 0.000 0.628 291 A CB -0.346 18.586 19.000 -0.113 0.000 0.814 291 A HN 0.149 nan 8.150 nan 0.000 0.444 292 R N -0.570 119.904 120.500 -0.044 0.000 2.081 292 R HA -0.115 4.226 4.340 0.001 0.000 0.235 292 R C 2.453 178.745 176.300 -0.013 0.000 1.131 292 R CA 1.352 57.435 56.100 -0.028 0.000 0.960 292 R CB -0.686 29.606 30.300 -0.013 0.000 0.856 292 R HN 0.531 nan 8.270 nan 0.000 0.436 293 A N 0.938 123.755 122.820 -0.005 0.000 1.933 293 A HA -0.079 4.242 4.320 0.001 0.000 0.218 293 A C 2.342 179.933 177.584 0.012 0.000 1.175 293 A CA 1.697 53.737 52.037 0.005 0.000 0.628 293 A CB -0.419 18.586 19.000 0.008 0.000 0.814 293 A HN 0.381 nan 8.150 nan 0.000 0.444 294 A N -0.283 122.546 122.820 0.015 0.000 1.898 294 A HA 0.028 4.349 4.320 0.001 0.000 0.216 294 A C 2.148 179.752 177.584 0.033 0.000 1.181 294 A CA 1.368 53.427 52.037 0.037 0.000 0.620 294 A CB -0.561 18.470 19.000 0.051 0.000 0.819 294 A HN 0.452 nan 8.150 nan 0.000 0.442 295 L N -0.423 120.804 121.223 0.007 0.000 2.083 295 L HA -0.182 4.158 4.340 0.001 0.000 0.209 295 L C 1.994 178.874 176.870 0.016 0.000 1.083 295 L CA 1.363 56.208 54.840 0.008 0.000 0.752 295 L CB -0.585 41.458 42.059 -0.027 0.000 0.899 295 L HN 0.299 nan 8.230 nan 0.000 0.433 296 D N -0.082 120.324 120.400 0.010 0.000 2.144 296 D HA -0.185 4.456 4.640 0.001 0.000 0.200 296 D C 2.091 178.399 176.300 0.014 0.000 0.978 296 D CA 1.028 55.034 54.000 0.011 0.000 0.833 296 D CB -0.006 40.798 40.800 0.007 0.000 0.961 296 D HN 0.093 nan 8.370 nan 0.000 0.470 297 K N 1.423 121.833 120.400 0.017 0.000 2.057 297 K HA -0.006 4.315 4.320 0.001 0.000 0.206 297 K C 1.826 178.437 176.600 0.018 0.000 1.050 297 K CA 1.483 57.779 56.287 0.017 0.000 0.935 297 K CB -0.512 32.001 32.500 0.022 0.000 0.715 297 K HN -0.015 nan 8.250 nan 0.000 0.439 298 A N 0.012 122.849 122.820 0.027 0.000 1.908 298 A HA -0.157 4.164 4.320 0.001 0.000 0.218 298 A C 2.283 179.879 177.584 0.019 0.000 1.181 298 A CA 2.334 54.387 52.037 0.027 0.000 0.627 298 A CB -1.280 17.745 19.000 0.041 0.000 0.818 298 A HN 0.479 nan 8.150 nan 0.000 0.445 299 T N -0.305 114.261 114.554 0.020 0.000 2.684 299 T HA -0.136 4.215 4.350 0.001 0.000 0.267 299 T C 1.883 176.589 174.700 0.010 0.000 1.036 299 T CA 1.652 63.761 62.100 0.016 0.000 1.148 299 T CB -0.483 68.394 68.868 0.015 0.000 0.863 299 T HN 0.162 nan 8.240 nan 0.000 0.436 300 V N 1.561 121.480 119.914 0.008 0.000 2.295 300 V HA -0.122 3.998 4.120 0.001 0.000 0.246 300 V C 2.489 178.584 176.094 0.002 0.000 1.049 300 V CA 1.497 63.800 62.300 0.004 0.000 1.024 300 V CB -0.685 31.140 31.823 0.003 0.000 0.648 300 V HN 0.453 nan 8.190 nan 0.000 0.447 301 L N -0.835 120.389 121.223 0.001 0.000 2.131 301 L HA -0.154 4.187 4.340 0.001 0.000 0.210 301 L C 2.274 179.143 176.870 -0.002 0.000 1.092 301 L CA 1.324 56.162 54.840 -0.003 0.000 0.759 301 L CB -0.445 41.610 42.059 -0.006 0.000 0.903 301 L HN 0.319 nan 8.230 nan 0.000 0.435 302 L N -0.780 120.444 121.223 0.002 0.000 2.313 302 L HA -0.015 4.326 4.340 0.001 0.000 0.214 302 L C 1.792 178.663 176.870 0.003 0.000 1.119 302 L CA -0.074 54.767 54.840 0.003 0.000 0.809 302 L CB -0.278 41.785 42.059 0.006 0.000 0.933 302 L HN 0.318 nan 8.230 nan 0.000 0.449 305 S N 0.000 115.699 115.700 -0.002 0.000 2.498 305 S HA 0.000 4.471 4.470 0.001 0.000 0.327 305 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 305 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517