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 2ntz_1_B DATA FIRST_RESID 150 DATA SEQUENCE SIREIGLRLX RXKNDGXSQK DIAAKEGLSQ AKVTRALQAA SAPEELVALF DATA SEQUENCE PVQSELTFSD YKTLCAVGDE XGNKNLEFDQ LIQNISPEIN DILSIEEXAE DATA SEQUENCE DEVKNKILRL ITKEASLLTD XXXXXKSVVT ELWKFEDKDR FARKRVKGRA DATA SEQUENCE FSYEFNRLSK ELQEELDRXI GHILRKS 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 150 S HA 0.000 nan 4.470 nan 0.000 0.327 150 S C 0.000 174.613 174.600 0.022 0.000 1.055 150 S CA 0.000 58.229 58.200 0.049 0.000 1.107 150 S CB 0.000 63.237 63.200 0.062 0.000 0.593 151 I N 3.371 123.969 120.570 0.047 0.000 2.423 151 I HA -0.027 4.143 4.170 0.000 0.000 0.254 151 I C 2.098 178.154 176.117 -0.102 0.000 1.151 151 I CA 1.848 63.161 61.300 0.022 0.000 1.421 151 I CB -0.224 37.855 38.000 0.131 0.000 1.079 151 I HN 0.397 nan 8.210 nan 0.000 0.431 152 R N 0.928 121.292 120.500 -0.227 0.000 2.075 152 R HA -0.193 4.147 4.340 0.000 0.000 0.230 152 R C 2.179 178.366 176.300 -0.189 0.000 1.140 152 R CA 2.222 58.089 56.100 -0.389 0.000 0.928 152 R CB -0.469 29.522 30.300 -0.516 0.000 0.834 152 R HN 0.533 nan 8.270 nan 0.000 0.429 153 E N 0.591 120.727 120.200 -0.106 0.000 2.048 153 E HA -0.264 4.086 4.350 0.000 0.000 0.202 153 E C 2.127 178.694 176.600 -0.055 0.000 1.021 153 E CA 1.990 58.353 56.400 -0.062 0.000 0.825 153 E CB -0.557 29.125 29.700 -0.030 0.000 0.756 153 E HN 0.468 nan 8.360 nan 0.000 0.454 154 I N 1.550 122.095 120.570 -0.042 0.000 2.381 154 I HA -0.252 3.918 4.170 0.000 0.000 0.255 154 I C 2.515 178.610 176.117 -0.037 0.000 1.140 154 I CA 1.318 62.601 61.300 -0.029 0.000 1.404 154 I CB -0.815 37.176 38.000 -0.014 0.000 1.075 154 I HN 0.183 nan 8.210 nan 0.000 0.433 155 G N 1.382 110.143 108.800 -0.065 0.000 2.424 155 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 155 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 155 G C 1.459 176.322 174.900 -0.062 0.000 1.202 155 G CA 0.133 45.191 45.100 -0.071 0.000 0.793 155 G HN 0.135 nan 8.290 nan 0.000 0.534 156 L N 0.725 121.903 121.223 -0.075 0.000 2.261 156 L HA 0.038 4.378 4.340 0.000 0.000 0.216 156 L C 2.651 179.499 176.870 -0.036 0.000 1.114 156 L CA 0.982 55.789 54.840 -0.055 0.000 0.777 156 L CB -1.109 40.917 42.059 -0.056 0.000 0.910 156 L HN 0.230 nan 8.230 nan 0.000 0.440 157 R N -0.027 120.453 120.500 -0.033 0.000 2.075 157 R HA 0.002 4.342 4.340 0.000 0.000 0.226 157 R C 1.156 177.446 176.300 -0.018 0.000 1.114 157 R CA 0.311 56.397 56.100 -0.022 0.000 0.972 157 R CB 0.005 30.294 30.300 -0.019 0.000 0.869 157 R HN 0.243 nan 8.270 nan 0.000 0.437 163 N N 1.592 120.290 118.700 -0.003 0.000 2.353 163 N HA -0.004 4.736 4.740 0.000 0.000 0.185 163 N C 0.962 176.471 175.510 -0.002 0.000 1.098 163 N CA 0.529 53.578 53.050 -0.002 0.000 0.872 163 N CB 0.256 38.741 38.487 -0.002 0.000 0.970 163 N HN 0.122 nan 8.380 nan 0.000 0.467 164 D N 0.259 120.657 120.400 -0.002 0.000 2.269 164 D HA 0.056 4.696 4.640 0.000 0.000 0.208 164 D C 0.979 177.278 176.300 -0.002 0.000 0.963 164 D CA 0.929 54.928 54.000 -0.002 0.000 0.864 164 D CB 0.218 41.016 40.800 -0.003 0.000 0.936 164 D HN 0.274 nan 8.370 nan 0.000 0.505 168 Q N 1.698 121.498 119.800 -0.000 0.000 2.165 168 Q HA -0.327 4.013 4.340 0.000 0.000 0.215 168 Q C 1.879 177.878 176.000 -0.002 0.000 1.010 168 Q CA 2.497 58.300 55.803 -0.001 0.000 0.896 168 Q CB -0.489 28.250 28.738 0.001 0.000 0.956 168 Q HN 0.826 nan 8.270 nan 0.000 0.413 169 K N 0.797 121.196 120.400 -0.002 0.000 1.986 169 K HA -0.272 4.048 4.320 0.000 0.000 0.230 169 K C 1.640 178.238 176.600 -0.003 0.000 1.048 169 K CA 2.324 58.609 56.287 -0.003 0.000 1.008 169 K CB -0.255 32.243 32.500 -0.003 0.000 0.737 169 K HN 0.176 nan 8.250 nan 0.000 0.447 170 D N 0.609 121.008 120.400 -0.003 0.000 2.157 170 D HA -0.234 4.406 4.640 0.000 0.000 0.191 170 D C 2.083 178.381 176.300 -0.003 0.000 1.004 170 D CA 2.089 56.087 54.000 -0.003 0.000 0.854 170 D CB -0.402 40.397 40.800 -0.002 0.000 0.936 170 D HN 0.436 nan 8.370 nan 0.000 0.446 171 I N 1.558 122.126 120.570 -0.003 0.000 2.163 171 I HA -0.250 3.920 4.170 0.000 0.000 0.243 171 I C 2.721 178.835 176.117 -0.004 0.000 1.085 171 I CA 1.099 62.397 61.300 -0.004 0.000 1.347 171 I CB -0.557 37.441 38.000 -0.003 0.000 1.044 171 I HN -0.087 nan 8.210 nan 0.000 0.408 172 A N 0.750 123.567 122.820 -0.004 0.000 2.084 172 A HA -0.156 4.164 4.320 0.000 0.000 0.221 172 A C 2.400 179.981 177.584 -0.005 0.000 1.161 172 A CA 2.165 54.198 52.037 -0.005 0.000 0.653 172 A CB -0.579 18.417 19.000 -0.006 0.000 0.802 172 A HN 0.530 nan 8.150 nan 0.000 0.457 173 A N -1.219 121.598 122.820 -0.005 0.000 2.014 173 A HA 0.153 4.473 4.320 0.000 0.000 0.210 173 A C 1.624 179.206 177.584 -0.004 0.000 1.188 173 A CA 0.579 52.613 52.037 -0.004 0.000 0.731 173 A CB 0.008 19.006 19.000 -0.004 0.000 0.858 173 A HN 0.223 nan 8.150 nan 0.000 0.464 174 K N 0.293 120.691 120.400 -0.004 0.000 2.589 174 K HA 0.064 4.384 4.320 0.000 0.000 0.192 174 K C 0.105 176.702 176.600 -0.004 0.000 1.029 174 K CA 0.749 57.034 56.287 -0.004 0.000 1.031 174 K CB 0.134 32.632 32.500 -0.004 0.000 0.821 174 K HN 0.477 nan 8.250 nan 0.000 0.502 175 E N -1.484 118.713 120.200 -0.004 0.000 2.679 175 E HA 0.142 4.492 4.350 0.000 0.000 0.221 175 E C 0.424 177.022 176.600 -0.004 0.000 0.928 175 E CA 0.534 56.932 56.400 -0.004 0.000 1.296 175 E CB 1.029 30.727 29.700 -0.004 0.000 1.235 175 E HN 0.224 nan 8.360 nan 0.000 0.622 176 G N 1.436 110.233 108.800 -0.005 0.000 2.176 176 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 176 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 176 G C -0.069 174.827 174.900 -0.006 0.000 1.024 176 G CA 0.705 45.801 45.100 -0.005 0.000 0.755 176 G HN 0.164 nan 8.290 nan 0.000 0.507 177 L N 0.457 121.676 121.223 -0.007 0.000 2.334 177 L HA 0.699 5.039 4.340 0.000 0.000 0.270 177 L C 1.142 178.006 176.870 -0.010 0.000 1.018 177 L CA -0.592 54.243 54.840 -0.008 0.000 0.811 177 L CB 1.854 43.908 42.059 -0.007 0.000 1.271 177 L HN 0.348 nan 8.230 nan 0.000 0.443 178 S N -0.295 115.396 115.700 -0.014 0.000 2.523 178 S HA 0.085 4.555 4.470 0.000 0.000 0.275 178 S C 0.598 175.188 174.600 -0.018 0.000 1.281 178 S CA -0.558 57.631 58.200 -0.017 0.000 1.050 178 S CB 1.498 64.683 63.200 -0.023 0.000 0.937 178 S HN 0.757 nan 8.310 nan 0.000 0.492 179 Q N 2.678 122.469 119.800 -0.015 0.000 2.173 179 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 179 Q C 2.161 178.150 176.000 -0.018 0.000 0.989 179 Q CA 1.859 57.654 55.803 -0.013 0.000 0.872 179 Q CB -0.622 28.110 28.738 -0.011 0.000 0.909 179 Q HN 1.010 nan 8.270 nan 0.000 0.420 180 A N 1.041 123.845 122.820 -0.028 0.000 1.851 180 A HA -0.246 4.074 4.320 0.000 0.000 0.216 180 A C 2.006 179.561 177.584 -0.049 0.000 1.195 180 A CA 1.947 53.959 52.037 -0.042 0.000 0.622 180 A CB -0.663 18.304 19.000 -0.056 0.000 0.831 180 A HN 0.296 nan 8.150 nan 0.000 0.444 181 K N -0.150 120.220 120.400 -0.049 0.000 2.286 181 K HA -0.098 4.222 4.320 0.000 0.000 0.203 181 K C 1.560 178.154 176.600 -0.010 0.000 1.045 181 K CA 1.609 57.870 56.287 -0.043 0.000 0.935 181 K CB -0.681 31.801 32.500 -0.031 0.000 0.737 181 K HN 0.251 nan 8.250 nan 0.000 0.460 182 V N -0.244 119.666 119.914 -0.008 0.000 2.223 182 V HA -0.258 3.862 4.120 0.000 0.000 0.244 182 V C 2.050 178.156 176.094 0.021 0.000 1.045 182 V CA 2.390 64.692 62.300 0.005 0.000 1.000 182 V CB -0.826 30.997 31.823 -0.000 0.000 0.635 182 V HN 0.408 nan 8.190 nan 0.000 0.445 183 T N -0.337 114.227 114.554 0.017 0.000 2.759 183 T HA -0.202 4.148 4.350 0.000 0.000 0.269 183 T C 2.029 176.785 174.700 0.093 0.000 1.042 183 T CA 1.507 63.631 62.100 0.040 0.000 1.140 183 T CB -0.246 68.638 68.868 0.026 0.000 0.864 183 T HN 0.370 nan 8.240 nan 0.000 0.455 184 R N 0.868 121.409 120.500 0.067 0.000 2.103 184 R HA -0.107 4.233 4.340 0.000 0.000 0.234 184 R C 2.846 179.402 176.300 0.427 0.000 1.132 184 R CA 1.588 57.797 56.100 0.181 0.000 0.925 184 R CB -0.765 29.444 30.300 -0.152 0.000 0.842 184 R HN 0.388 nan 8.270 nan 0.000 0.430 185 A N 1.495 124.436 122.820 0.201 0.000 1.873 185 A HA -0.191 4.129 4.320 0.000 0.000 0.218 185 A C 2.325 179.930 177.584 0.035 0.000 1.193 185 A CA 1.506 53.607 52.037 0.106 0.000 0.629 185 A CB -0.839 18.185 19.000 0.040 0.000 0.826 185 A HN 0.222 nan 8.150 nan 0.000 0.447 186 L N -0.755 120.490 121.223 0.036 0.000 2.013 186 L HA -0.332 4.008 4.340 0.000 0.000 0.212 186 L C 3.002 179.871 176.870 -0.001 0.000 1.073 186 L CA 2.041 56.886 54.840 0.007 0.000 0.753 186 L CB -0.794 41.275 42.059 0.017 0.000 0.890 186 L HN 0.528 nan 8.230 nan 0.000 0.432 187 Q N -0.326 119.504 119.800 0.050 0.000 2.061 187 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 187 Q C 2.362 178.306 176.000 -0.094 0.000 0.984 187 Q CA 1.721 57.543 55.803 0.031 0.000 0.846 187 Q CB -0.376 28.455 28.738 0.155 0.000 0.902 187 Q HN 0.595 nan 8.270 nan 0.000 0.421 188 A N 0.846 123.556 122.820 -0.183 0.000 2.121 188 A HA 0.019 4.339 4.320 0.000 0.000 0.218 188 A C 2.123 179.468 177.584 -0.398 0.000 1.154 188 A CA 1.284 53.070 52.037 -0.418 0.000 0.679 188 A CB -0.387 18.280 19.000 -0.555 0.000 0.795 188 A HN 0.375 nan 8.150 nan 0.000 0.458 189 A N -0.543 122.136 122.820 -0.236 0.000 2.208 189 A HA 0.160 4.480 4.320 0.000 0.000 0.209 189 A C 2.181 179.692 177.584 -0.121 0.000 1.161 189 A CA 1.412 53.336 52.037 -0.189 0.000 0.782 189 A CB -0.437 18.491 19.000 -0.121 0.000 0.816 189 A HN 0.707 nan 8.150 nan 0.000 0.477 190 S N -0.082 115.561 115.700 -0.096 0.000 2.486 190 S HA 0.414 4.884 4.470 0.000 0.000 0.220 190 S C 1.139 175.714 174.600 -0.042 0.000 1.011 190 S CA 0.662 58.832 58.200 -0.050 0.000 0.921 190 S CB -0.564 62.621 63.200 -0.025 0.000 0.785 190 S HN 0.881 nan 8.310 nan 0.000 0.517 191 A N 2.692 125.474 122.820 -0.063 0.000 2.586 191 A HA 0.326 4.646 4.320 0.000 0.000 0.231 191 A C -2.331 175.224 177.584 -0.048 0.000 1.055 191 A CA -0.616 51.401 52.037 -0.034 0.000 0.756 191 A CB -0.732 18.279 19.000 0.018 0.000 0.988 191 A HN 0.409 nan 8.150 nan 0.000 0.509 192 P HA 0.015 nan 4.420 nan 0.000 0.258 192 P C 0.848 178.023 177.300 -0.208 0.000 1.214 192 P CA 0.022 62.984 63.100 -0.230 0.000 0.872 192 P CB 0.554 31.936 31.700 -0.531 0.000 0.890 193 E N 3.468 123.593 120.200 -0.125 0.000 2.068 193 E HA -0.279 4.071 4.350 0.000 0.000 0.207 193 E C 1.258 177.806 176.600 -0.087 0.000 1.032 193 E CA 1.958 58.315 56.400 -0.072 0.000 0.839 193 E CB -0.137 29.539 29.700 -0.040 0.000 0.758 193 E HN 0.430 nan 8.360 nan 0.000 0.457 194 E N 0.279 120.390 120.200 -0.148 0.000 2.169 194 E HA -0.204 4.146 4.350 0.000 0.000 0.202 194 E C 2.248 178.778 176.600 -0.116 0.000 1.016 194 E CA 1.450 57.773 56.400 -0.130 0.000 0.817 194 E CB -0.336 29.263 29.700 -0.169 0.000 0.736 194 E HN 0.330 nan 8.360 nan 0.000 0.462 195 L N -0.533 120.592 121.223 -0.163 0.000 2.127 195 L HA -0.076 4.264 4.340 0.000 0.000 0.203 195 L C 2.275 179.217 176.870 0.119 0.000 1.080 195 L CA 0.356 55.168 54.840 -0.047 0.000 0.768 195 L CB -0.443 41.576 42.059 -0.067 0.000 0.924 195 L HN 0.045 nan 8.230 nan 0.000 0.444 196 V N 0.864 120.833 119.914 0.091 0.000 2.250 196 V HA -0.407 3.713 4.120 0.000 0.000 0.250 196 V C 2.876 179.083 176.094 0.188 0.000 1.060 196 V CA 2.191 64.590 62.300 0.165 0.000 1.030 196 V CB -1.124 30.762 31.823 0.105 0.000 0.643 196 V HN 0.521 nan 8.190 nan 0.000 0.445 197 A N -0.120 122.753 122.820 0.088 0.000 1.873 197 A HA -0.244 4.076 4.320 0.000 0.000 0.218 197 A C 2.189 179.805 177.584 0.053 0.000 1.193 197 A CA 2.369 54.441 52.037 0.059 0.000 0.629 197 A CB -0.740 18.269 19.000 0.016 0.000 0.826 197 A HN 0.537 nan 8.150 nan 0.000 0.447 198 L N -1.918 119.309 121.223 0.006 0.000 2.054 198 L HA -0.233 4.107 4.340 0.000 0.000 0.220 198 L C 0.615 177.386 176.870 -0.164 0.000 1.081 198 L CA 0.869 55.635 54.840 -0.123 0.000 0.780 198 L CB -0.986 40.922 42.059 -0.252 0.000 0.893 198 L HN 0.328 nan 8.230 nan 0.000 0.438 199 F N 0.531 120.456 119.950 -0.042 0.000 2.502 199 F HA 0.103 4.630 4.527 0.000 0.000 0.371 199 F C -1.141 174.644 175.800 -0.026 0.000 1.083 199 F CA -1.668 56.307 58.000 -0.042 0.000 1.174 199 F CB -0.076 38.886 39.000 -0.064 0.000 1.096 199 F HN -0.184 nan 8.300 nan 0.000 0.545 200 P HA -0.086 nan 4.420 nan 0.000 0.221 200 P C 0.013 177.355 177.300 0.069 0.000 1.150 200 P CA 1.010 64.144 63.100 0.057 0.000 0.800 200 P CB 0.334 32.046 31.700 0.020 0.000 0.787 201 V N 0.603 120.575 119.914 0.097 0.000 2.405 201 V HA 0.107 4.227 4.120 0.000 0.000 0.253 201 V C 1.080 177.212 176.094 0.063 0.000 0.963 201 V CA -0.225 62.115 62.300 0.067 0.000 1.003 201 V CB 0.381 32.234 31.823 0.050 0.000 1.251 201 V HN 0.009 nan 8.190 nan 0.000 0.520 202 Q N 0.195 120.038 119.800 0.072 0.000 2.389 202 Q HA -0.191 4.149 4.340 0.000 0.000 0.213 202 Q C 1.999 178.020 176.000 0.036 0.000 0.989 202 Q CA 1.661 57.496 55.803 0.054 0.000 0.891 202 Q CB -0.021 28.773 28.738 0.093 0.000 0.923 202 Q HN 0.686 nan 8.270 nan 0.000 0.455 203 S N 0.582 116.301 115.700 0.032 0.000 2.453 203 S HA -0.057 4.413 4.470 0.000 0.000 0.231 203 S C 1.188 175.792 174.600 0.007 0.000 1.005 203 S CA 0.666 58.884 58.200 0.029 0.000 0.949 203 S CB 0.143 63.359 63.200 0.026 0.000 0.774 203 S HN 0.313 nan 8.310 nan 0.000 0.510 204 E N 0.935 121.124 120.200 -0.018 0.000 2.465 204 E HA 0.200 4.550 4.350 0.000 0.000 0.191 204 E C -0.104 176.429 176.600 -0.110 0.000 1.053 204 E CA -0.045 56.331 56.400 -0.039 0.000 0.869 204 E CB -0.061 29.629 29.700 -0.016 0.000 0.977 204 E HN 0.490 nan 8.360 nan 0.000 0.483 205 L N 1.462 122.571 121.223 -0.190 0.000 2.367 205 L HA 0.133 4.473 4.340 0.000 0.000 0.275 205 L C 0.646 177.366 176.870 -0.249 0.000 1.129 205 L CA 0.126 54.721 54.840 -0.408 0.000 0.839 205 L CB 0.583 42.158 42.059 -0.807 0.000 1.133 205 L HN -0.200 nan 8.230 nan 0.000 0.453 206 T N 2.375 116.788 114.554 -0.235 0.000 2.909 206 T HA 0.073 4.423 4.350 0.000 0.000 0.289 206 T C 0.808 175.499 174.700 -0.014 0.000 1.005 206 T CA -0.357 61.705 62.100 -0.064 0.000 1.084 206 T CB 0.989 69.832 68.868 -0.042 0.000 0.975 206 T HN 0.437 nan 8.240 nan 0.000 0.509 207 F N 2.389 122.353 119.950 0.024 0.000 2.154 207 F HA -0.177 4.350 4.527 0.000 0.000 0.301 207 F C 2.618 178.445 175.800 0.045 0.000 1.087 207 F CA 1.930 59.991 58.000 0.101 0.000 1.274 207 F CB -0.360 38.680 39.000 0.066 0.000 1.009 207 F HN 0.583 nan 8.300 nan 0.000 0.485 208 S N -0.051 115.782 115.700 0.222 0.000 2.383 208 S HA -0.208 4.262 4.470 0.000 0.000 0.229 208 S C 1.811 176.372 174.600 -0.064 0.000 1.030 208 S CA 1.741 60.010 58.200 0.115 0.000 1.002 208 S CB -0.574 62.675 63.200 0.082 0.000 0.829 208 S HN 0.512 nan 8.310 nan 0.000 0.467 209 D N 0.151 120.447 120.400 -0.173 0.000 2.092 209 D HA -0.107 4.533 4.640 0.000 0.000 0.193 209 D C 1.745 177.824 176.300 -0.368 0.000 0.994 209 D CA 1.441 55.249 54.000 -0.319 0.000 0.828 209 D CB -0.721 39.775 40.800 -0.507 0.000 0.963 209 D HN 0.495 nan 8.370 nan 0.000 0.450 210 Y N 1.201 121.308 120.300 -0.321 0.000 2.165 210 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 210 Y C 2.489 178.194 175.900 -0.325 0.000 1.155 210 Y CA 1.123 59.010 58.100 -0.355 0.000 1.164 210 Y CB -0.448 37.734 38.460 -0.462 0.000 0.978 210 Y HN -0.070 nan 8.280 nan 0.000 0.513 211 K N 0.128 120.389 120.400 -0.233 0.000 2.002 211 K HA -0.190 4.130 4.320 0.000 0.000 0.209 211 K C 2.224 178.792 176.600 -0.052 0.000 1.048 211 K CA 2.189 58.393 56.287 -0.139 0.000 0.930 211 K CB -0.432 32.047 32.500 -0.035 0.000 0.714 211 K HN 0.432 nan 8.250 nan 0.000 0.438 212 T N -0.243 114.281 114.554 -0.051 0.000 2.803 212 T HA -0.148 4.202 4.350 0.000 0.000 0.269 212 T C 1.917 176.605 174.700 -0.020 0.000 1.052 212 T CA 1.400 63.486 62.100 -0.024 0.000 1.136 212 T CB -0.454 68.397 68.868 -0.029 0.000 0.864 212 T HN 0.192 nan 8.240 nan 0.000 0.467 213 L N 0.408 121.602 121.223 -0.049 0.000 2.046 213 L HA -0.054 4.286 4.340 0.000 0.000 0.208 213 L C 3.193 180.063 176.870 -0.000 0.000 1.077 213 L CA 1.208 56.034 54.840 -0.024 0.000 0.747 213 L CB -0.988 41.045 42.059 -0.044 0.000 0.896 213 L HN 0.431 nan 8.230 nan 0.000 0.432 214 C N -0.025 119.271 119.300 -0.007 0.000 2.413 214 C HA -0.140 4.320 4.460 0.000 0.000 0.277 214 C C 3.131 178.142 174.990 0.035 0.000 1.265 214 C CA 0.655 59.679 59.018 0.011 0.000 1.752 214 C CB -1.151 26.586 27.740 -0.005 0.000 1.998 214 C HN 0.610 nan 8.230 nan 0.000 0.489 215 A N 0.485 123.321 122.820 0.028 0.000 1.855 215 A HA -0.081 4.239 4.320 0.000 0.000 0.215 215 A C 2.248 179.864 177.584 0.053 0.000 1.191 215 A CA 1.900 53.960 52.037 0.037 0.000 0.613 215 A CB -0.904 18.113 19.000 0.028 0.000 0.829 215 A HN 0.335 nan 8.150 nan 0.000 0.442 216 V N 0.167 120.113 119.914 0.053 0.000 2.794 216 V HA -0.205 3.915 4.120 0.000 0.000 0.260 216 V C 2.485 178.656 176.094 0.129 0.000 1.103 216 V CA 1.763 64.108 62.300 0.075 0.000 1.125 216 V CB -1.237 30.625 31.823 0.066 0.000 0.702 216 V HN 0.656 nan 8.190 nan 0.000 0.494 217 G N -0.388 108.494 108.800 0.137 0.000 2.439 217 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 217 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 217 G C 1.170 176.172 174.900 0.170 0.000 1.199 217 G CA 0.689 45.933 45.100 0.240 0.000 0.807 217 G HN 0.498 nan 8.290 nan 0.000 0.537 218 D N 1.009 121.471 120.400 0.103 0.000 2.087 218 D HA -0.088 4.552 4.640 0.000 0.000 0.192 218 D C 1.576 177.902 176.300 0.044 0.000 0.993 218 D CA 0.948 54.986 54.000 0.064 0.000 0.828 218 D CB -0.574 40.254 40.800 0.047 0.000 0.968 218 D HN 0.555 nan 8.370 nan 0.000 0.448 222 N N -1.545 117.072 118.700 -0.137 0.000 2.967 222 N HA -0.078 4.662 4.740 0.000 0.000 0.176 222 N C -0.449 174.900 175.510 -0.269 0.000 1.025 222 N CA 0.516 53.528 53.050 -0.064 0.000 1.150 222 N CB -0.359 38.176 38.487 0.080 0.000 0.988 222 N HN 0.351 nan 8.380 nan 0.000 0.543 223 K N 1.221 121.328 120.400 -0.489 0.000 2.213 223 K HA 0.470 4.790 4.320 0.000 0.000 0.270 223 K C 0.844 177.142 176.600 -0.504 0.000 1.002 223 K CA -0.403 55.665 56.287 -0.365 0.000 0.868 223 K CB 0.373 32.758 32.500 -0.192 0.000 1.093 223 K HN 0.196 nan 8.250 nan 0.000 0.454 224 N N 2.767 121.382 118.700 -0.141 0.000 1.763 224 N HA -0.380 4.360 4.740 0.000 0.000 0.135 224 N C 1.247 176.757 175.510 -0.001 0.000 0.598 224 N CA 2.485 55.586 53.050 0.085 0.000 0.814 224 N CB -0.544 37.994 38.487 0.084 0.000 0.800 224 N HN 0.421 nan 8.380 nan 0.000 1.264 225 L N 1.090 122.291 121.223 -0.036 0.000 2.085 225 L HA -0.272 4.068 4.340 0.000 0.000 0.218 225 L C 2.364 179.201 176.870 -0.054 0.000 1.080 225 L CA 1.650 56.471 54.840 -0.031 0.000 0.776 225 L CB -0.759 41.275 42.059 -0.042 0.000 0.891 225 L HN 0.375 nan 8.230 nan 0.000 0.437 226 E N -0.437 119.667 120.200 -0.161 0.000 2.077 226 E HA -0.199 4.151 4.350 0.000 0.000 0.193 226 E C 2.141 178.706 176.600 -0.059 0.000 0.989 226 E CA 1.219 57.522 56.400 -0.162 0.000 0.800 226 E CB -0.171 29.361 29.700 -0.280 0.000 0.746 226 E HN 0.348 nan 8.360 nan 0.000 0.452 227 F N 1.945 121.894 119.950 -0.001 0.000 2.031 227 F HA -0.175 4.352 4.527 0.000 0.000 0.295 227 F C 2.055 177.852 175.800 -0.004 0.000 1.133 227 F CA 1.428 59.428 58.000 0.000 0.000 1.188 227 F CB -1.119 37.885 39.000 0.005 0.000 0.974 227 F HN -0.074 nan 8.300 nan 0.000 0.473 228 D N -0.400 120.130 120.400 0.217 0.000 2.191 228 D HA -0.215 4.425 4.640 0.000 0.000 0.195 228 D C 2.208 178.548 176.300 0.067 0.000 1.003 228 D CA 1.291 55.356 54.000 0.107 0.000 0.867 228 D CB -0.308 40.536 40.800 0.074 0.000 0.926 228 D HN 0.148 nan 8.370 nan 0.000 0.450 229 Q N 0.011 119.844 119.800 0.056 0.000 2.020 229 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 229 Q C 2.303 178.325 176.000 0.036 0.000 0.982 229 Q CA 0.882 56.702 55.803 0.028 0.000 0.838 229 Q CB -0.625 28.117 28.738 0.006 0.000 0.899 229 Q HN 0.428 nan 8.270 nan 0.000 0.423 230 L N -0.059 121.204 121.223 0.065 0.000 1.976 230 L HA -0.167 4.173 4.340 0.000 0.000 0.209 230 L C 2.332 179.225 176.870 0.038 0.000 1.071 230 L CA 1.111 55.986 54.840 0.060 0.000 0.746 230 L CB -0.422 41.700 42.059 0.105 0.000 0.890 230 L HN 0.198 nan 8.230 nan 0.000 0.432 231 I N -0.176 120.423 120.570 0.049 0.000 2.182 231 I HA -0.464 3.706 4.170 0.000 0.000 0.248 231 I C 2.547 178.661 176.117 -0.004 0.000 1.073 231 I CA 1.935 63.242 61.300 0.012 0.000 1.335 231 I CB -0.419 37.593 38.000 0.021 0.000 1.031 231 I HN 0.532 nan 8.210 nan 0.000 0.420 232 Q N -0.207 119.596 119.800 0.006 0.000 2.163 232 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 232 Q C 1.776 177.771 176.000 -0.007 0.000 0.954 232 Q CA 0.983 56.784 55.803 -0.003 0.000 0.851 232 Q CB -0.118 28.621 28.738 0.002 0.000 0.928 232 Q HN 0.453 nan 8.270 nan 0.000 0.459 233 N N 0.684 119.382 118.700 -0.003 0.000 2.588 233 N HA -0.124 4.616 4.740 0.000 0.000 0.190 233 N C 1.152 176.654 175.510 -0.013 0.000 1.094 233 N CA 0.942 53.988 53.050 -0.007 0.000 0.921 233 N CB 0.185 38.669 38.487 -0.004 0.000 0.959 233 N HN 0.408 nan 8.380 nan 0.000 0.448 234 I N -5.319 115.239 120.570 -0.020 0.000 4.765 234 I HA 0.274 4.444 4.170 0.000 0.000 0.349 234 I C 1.402 177.495 176.117 -0.040 0.000 1.278 234 I CA 0.243 61.525 61.300 -0.030 0.000 1.331 234 I CB -0.596 37.382 38.000 -0.036 0.000 1.570 234 I HN -0.163 nan 8.210 nan 0.000 0.538 235 S N 2.989 118.666 115.700 -0.037 0.000 2.393 235 S HA -0.128 4.342 4.470 0.000 0.000 0.234 235 S C -0.339 174.235 174.600 -0.044 0.000 1.064 235 S CA 2.921 61.095 58.200 -0.044 0.000 1.088 235 S CB -1.089 62.091 63.200 -0.032 0.000 0.939 235 S HN 0.369 nan 8.310 nan 0.000 0.448 236 P HA -0.019 nan 4.420 nan 0.000 0.218 236 P C 0.931 178.210 177.300 -0.035 0.000 1.149 236 P CA 1.194 64.274 63.100 -0.032 0.000 0.817 236 P CB -0.048 31.637 31.700 -0.025 0.000 0.785 237 E N -1.023 119.154 120.200 -0.039 0.000 2.158 237 E HA -0.032 4.318 4.350 0.000 0.000 0.191 237 E C 1.930 178.496 176.600 -0.056 0.000 0.982 237 E CA 0.582 56.958 56.400 -0.041 0.000 0.823 237 E CB -0.826 28.851 29.700 -0.039 0.000 0.766 237 E HN 0.248 nan 8.360 nan 0.000 0.468 238 I N 1.012 121.539 120.570 -0.071 0.000 2.142 238 I HA -0.297 3.873 4.170 0.000 0.000 0.240 238 I C 1.509 177.581 176.117 -0.076 0.000 1.078 238 I CA 1.313 62.554 61.300 -0.097 0.000 1.343 238 I CB -0.345 37.584 38.000 -0.118 0.000 1.046 238 I HN 0.091 nan 8.210 nan 0.000 0.405 239 N N 0.623 119.287 118.700 -0.060 0.000 2.244 239 N HA -0.201 4.539 4.740 0.000 0.000 0.183 239 N C 1.425 176.912 175.510 -0.038 0.000 1.016 239 N CA 1.265 54.287 53.050 -0.046 0.000 0.866 239 N CB -0.234 38.229 38.487 -0.039 0.000 0.980 239 N HN 0.381 nan 8.380 nan 0.000 0.430 240 D N 0.647 121.025 120.400 -0.037 0.000 2.087 240 D HA -0.101 4.539 4.640 0.000 0.000 0.192 240 D C 1.720 178.003 176.300 -0.029 0.000 0.993 240 D CA 1.133 55.115 54.000 -0.029 0.000 0.828 240 D CB -0.171 40.613 40.800 -0.027 0.000 0.968 240 D HN 0.210 nan 8.370 nan 0.000 0.448 241 I N 0.144 120.692 120.570 -0.036 0.000 2.226 241 I HA -0.220 3.950 4.170 0.000 0.000 0.245 241 I C 2.105 178.204 176.117 -0.030 0.000 1.100 241 I CA 0.697 61.977 61.300 -0.033 0.000 1.374 241 I CB -0.308 37.665 38.000 -0.044 0.000 1.057 241 I HN 0.136 nan 8.210 nan 0.000 0.413 242 L N 0.725 121.925 121.223 -0.037 0.000 2.721 242 L HA -0.116 4.224 4.340 0.000 0.000 0.241 242 L C 2.303 179.160 176.870 -0.022 0.000 1.168 242 L CA 0.742 55.564 54.840 -0.030 0.000 0.866 242 L CB -0.619 41.417 42.059 -0.037 0.000 0.996 242 L HN 0.396 nan 8.230 nan 0.000 0.451 243 S N -1.374 114.313 115.700 -0.021 0.000 2.502 243 S HA 0.149 4.619 4.470 0.000 0.000 0.228 243 S C 0.935 175.527 174.600 -0.012 0.000 1.061 243 S CA -0.403 57.787 58.200 -0.016 0.000 0.935 243 S CB 0.012 63.203 63.200 -0.016 0.000 0.809 243 S HN 0.144 nan 8.310 nan 0.000 0.510 244 I N 2.430 122.992 120.570 -0.013 0.000 3.003 244 I HA -0.039 4.131 4.170 0.000 0.000 0.294 244 I C 1.455 177.567 176.117 -0.007 0.000 1.237 244 I CA 0.629 61.923 61.300 -0.009 0.000 1.417 244 I CB 0.560 38.554 38.000 -0.009 0.000 1.340 244 I HN 0.453 nan 8.210 nan 0.000 0.594 245 E N 2.684 122.881 120.200 -0.005 0.000 2.306 245 E HA 0.014 4.364 4.350 0.000 0.000 0.201 245 E C 0.621 177.220 176.600 -0.002 0.000 0.874 245 E CA -0.203 56.195 56.400 -0.003 0.000 0.972 245 E CB 0.193 29.891 29.700 -0.003 0.000 0.957 245 E HN 0.637 nan 8.360 nan 0.000 0.492 249 E N 0.232 120.440 120.200 0.013 0.000 2.158 249 E HA -0.102 4.248 4.350 0.000 0.000 0.191 249 E C 1.352 177.968 176.600 0.027 0.000 0.982 249 E CA 1.865 58.277 56.400 0.020 0.000 0.823 249 E CB 0.033 29.745 29.700 0.020 0.000 0.766 249 E HN 0.646 nan 8.360 nan 0.000 0.468 250 D N -0.034 120.378 120.400 0.019 0.000 2.224 250 D HA -0.194 4.446 4.640 0.000 0.000 0.205 250 D C 1.671 177.984 176.300 0.022 0.000 0.965 250 D CA 0.925 54.935 54.000 0.016 0.000 0.852 250 D CB -0.133 40.671 40.800 0.006 0.000 0.947 250 D HN 0.156 nan 8.370 nan 0.000 0.494 251 E N 0.873 121.084 120.200 0.019 0.000 2.208 251 E HA -0.066 4.284 4.350 0.000 0.000 0.193 251 E C 2.106 178.721 176.600 0.024 0.000 0.988 251 E CA 0.516 56.926 56.400 0.018 0.000 0.828 251 E CB -0.110 29.596 29.700 0.011 0.000 0.763 251 E HN 0.152 nan 8.360 nan 0.000 0.478 252 V N 1.957 121.888 119.914 0.027 0.000 2.229 252 V HA -0.318 3.802 4.120 0.000 0.000 0.243 252 V C 2.388 178.516 176.094 0.058 0.000 1.042 252 V CA 2.497 64.812 62.300 0.025 0.000 1.000 252 V CB -0.894 30.942 31.823 0.020 0.000 0.637 252 V HN 0.442 nan 8.190 nan 0.000 0.446 253 K N 0.847 121.322 120.400 0.125 0.000 2.074 253 K HA -0.288 4.032 4.320 0.000 0.000 0.209 253 K C 1.841 178.595 176.600 0.256 0.000 1.048 253 K CA 2.465 58.935 56.287 0.305 0.000 0.926 253 K CB -0.634 32.011 32.500 0.241 0.000 0.713 253 K HN 0.395 nan 8.250 nan 0.000 0.444 254 N N 0.624 119.391 118.700 0.112 0.000 2.025 254 N HA -0.124 4.616 4.740 0.000 0.000 0.194 254 N C 1.570 177.119 175.510 0.064 0.000 1.044 254 N CA 1.576 54.668 53.050 0.070 0.000 0.851 254 N CB -0.038 38.469 38.487 0.033 0.000 1.036 254 N HN 0.143 nan 8.380 nan 0.000 0.422 255 K N 0.640 121.063 120.400 0.039 0.000 2.063 255 K HA -0.064 4.256 4.320 0.000 0.000 0.208 255 K C 2.062 178.661 176.600 -0.003 0.000 1.048 255 K CA 0.917 57.212 56.287 0.012 0.000 0.928 255 K CB -0.668 31.830 32.500 -0.003 0.000 0.713 255 K HN 0.356 nan 8.250 nan 0.000 0.442 256 I N 0.804 121.364 120.570 -0.017 0.000 2.226 256 I HA -0.259 3.911 4.170 0.000 0.000 0.245 256 I C 2.472 178.558 176.117 -0.050 0.000 1.100 256 I CA 0.761 61.982 61.300 -0.131 0.000 1.374 256 I CB -0.230 37.550 38.000 -0.366 0.000 1.057 256 I HN 0.082 nan 8.210 nan 0.000 0.413 257 L N 0.796 122.125 121.223 0.178 0.000 1.948 257 L HA -0.251 4.089 4.340 0.000 0.000 0.212 257 L C 2.849 179.777 176.870 0.097 0.000 1.074 257 L CA 1.654 56.651 54.840 0.260 0.000 0.753 257 L CB -0.417 41.768 42.059 0.210 0.000 0.888 257 L HN 0.163 nan 8.230 nan 0.000 0.432 258 R N -0.409 120.128 120.500 0.061 0.000 2.174 258 R HA -0.247 4.093 4.340 0.000 0.000 0.253 258 R C 2.169 178.480 176.300 0.018 0.000 1.165 258 R CA 1.559 57.677 56.100 0.031 0.000 0.984 258 R CB -0.448 29.864 30.300 0.021 0.000 0.873 258 R HN 0.474 nan 8.270 nan 0.000 0.456 259 L N 0.146 121.372 121.223 0.005 0.000 2.027 259 L HA -0.169 4.171 4.340 0.000 0.000 0.206 259 L C 2.313 179.180 176.870 -0.005 0.000 1.074 259 L CA 1.272 56.104 54.840 -0.014 0.000 0.745 259 L CB -0.357 41.674 42.059 -0.047 0.000 0.898 259 L HN 0.221 nan 8.230 nan 0.000 0.433 260 I N -0.061 120.512 120.570 0.005 0.000 2.567 260 I HA -0.223 3.947 4.170 0.000 0.000 0.257 260 I C 2.414 178.553 176.117 0.036 0.000 1.184 260 I CA 1.636 62.950 61.300 0.023 0.000 1.451 260 I CB -0.580 37.452 38.000 0.053 0.000 1.089 260 I HN 0.441 nan 8.210 nan 0.000 0.441 261 T N -1.659 112.915 114.554 0.034 0.000 3.054 261 T HA -0.042 4.308 4.350 0.000 0.000 0.259 261 T C 1.662 176.376 174.700 0.023 0.000 1.092 261 T CA 0.405 62.524 62.100 0.031 0.000 1.121 261 T CB 0.061 68.945 68.868 0.027 0.000 0.912 261 T HN 0.120 nan 8.240 nan 0.000 0.489 262 K N 2.002 122.411 120.400 0.016 0.000 1.963 262 K HA -0.088 4.232 4.320 0.000 0.000 0.216 262 K C 2.324 178.931 176.600 0.011 0.000 1.045 262 K CA 1.608 57.901 56.287 0.010 0.000 0.954 262 K CB -0.720 31.781 32.500 0.003 0.000 0.732 262 K HN 0.129 nan 8.250 nan 0.000 0.442 263 E N 0.360 120.567 120.200 0.011 0.000 2.086 263 E HA -0.266 4.084 4.350 0.000 0.000 0.200 263 E C 2.003 178.617 176.600 0.022 0.000 1.012 263 E CA 1.650 58.058 56.400 0.014 0.000 0.812 263 E CB -0.638 29.072 29.700 0.017 0.000 0.743 263 E HN 0.498 nan 8.360 nan 0.000 0.453 264 A N 0.724 123.564 122.820 0.034 0.000 1.958 264 A HA -0.252 4.068 4.320 0.000 0.000 0.221 264 A C 2.420 180.020 177.584 0.026 0.000 1.178 264 A CA 2.298 54.360 52.037 0.041 0.000 0.642 264 A CB -0.639 18.392 19.000 0.051 0.000 0.816 264 A HN 0.251 nan 8.150 nan 0.000 0.453 265 S N -0.831 114.880 115.700 0.019 0.000 2.377 265 S HA -0.020 4.450 4.470 0.000 0.000 0.223 265 S C 1.927 176.531 174.600 0.006 0.000 1.030 265 S CA 1.099 59.307 58.200 0.013 0.000 0.970 265 S CB -0.482 62.724 63.200 0.011 0.000 0.830 265 S HN 0.676 nan 8.310 nan 0.000 0.473 266 L N -0.841 120.384 121.223 0.004 0.000 2.209 266 L HA 0.317 4.657 4.340 0.000 0.000 0.207 266 L C 1.673 178.541 176.870 -0.005 0.000 1.094 266 L CA 1.064 55.903 54.840 -0.002 0.000 0.790 266 L CB -0.502 41.554 42.059 -0.005 0.000 0.932 266 L HN 0.173 nan 8.230 nan 0.000 0.447 267 L N 1.049 122.271 121.223 -0.001 0.000 2.599 267 L HA 0.061 4.401 4.340 0.000 0.000 0.230 267 L C 1.499 178.365 176.870 -0.006 0.000 1.141 267 L CA 0.915 55.752 54.840 -0.005 0.000 0.877 267 L CB -0.384 41.675 42.059 -0.000 0.000 1.009 267 L HN 0.570 nan 8.230 nan 0.000 0.447 268 T N -5.909 108.643 114.554 -0.002 0.000 3.231 268 T HA 0.156 4.506 4.350 0.000 0.000 0.292 268 T C -0.081 174.616 174.700 -0.004 0.000 1.001 268 T CA -0.545 61.553 62.100 -0.004 0.000 0.920 268 T CB 0.338 69.208 68.868 0.003 0.000 1.140 268 T HN 0.077 nan 8.240 nan 0.000 0.525 276 S N 1.845 117.526 115.700 -0.033 0.000 3.456 276 S HA 0.258 4.728 4.470 0.000 0.000 0.229 276 S C -0.267 174.307 174.600 -0.045 0.000 1.416 276 S CA -0.547 57.628 58.200 -0.042 0.000 1.197 276 S CB -0.284 62.890 63.200 -0.043 0.000 1.201 276 S HN 0.223 nan 8.310 nan 0.000 0.479 277 V N 2.870 122.759 119.914 -0.042 0.000 2.370 277 V HA 0.254 4.374 4.120 0.000 0.000 0.257 277 V C 0.637 176.700 176.094 -0.052 0.000 1.064 277 V CA -0.570 61.706 62.300 -0.040 0.000 0.975 277 V CB -0.384 31.418 31.823 -0.034 0.000 1.067 277 V HN 0.596 nan 8.190 nan 0.000 0.485 278 V N 2.480 122.361 119.914 -0.055 0.000 3.267 278 V HA 0.853 4.973 4.120 0.000 0.000 0.317 278 V C 0.171 176.239 176.094 -0.044 0.000 1.131 278 V CA -0.551 61.709 62.300 -0.068 0.000 1.031 278 V CB 2.140 33.910 31.823 -0.088 0.000 1.159 278 V HN 0.666 nan 8.190 nan 0.000 0.454 279 T N 0.523 115.055 114.554 -0.037 0.000 3.523 279 T HA 0.232 4.582 4.350 0.000 0.000 0.265 279 T C -0.270 174.457 174.700 0.046 0.000 0.986 279 T CA -0.330 61.773 62.100 0.005 0.000 1.616 279 T CB -0.044 68.832 68.868 0.015 0.000 0.803 279 T HN 0.757 nan 8.240 nan 0.000 0.603 280 E N 2.855 123.082 120.200 0.045 0.000 3.813 280 E HA -0.097 4.253 4.350 0.000 0.000 0.241 280 E C 0.943 177.653 176.600 0.184 0.000 1.028 280 E CA -0.018 56.446 56.400 0.107 0.000 0.977 280 E CB -0.525 29.229 29.700 0.091 0.000 0.983 280 E HN 0.563 nan 8.360 nan 0.000 0.399 281 L N -1.748 119.611 121.223 0.226 0.000 2.962 281 L HA 0.114 4.454 4.340 0.000 0.000 0.263 281 L C -0.114 177.094 176.870 0.564 0.000 1.152 281 L CA 0.406 55.438 54.840 0.320 0.000 0.954 281 L CB -1.076 41.176 42.059 0.321 0.000 1.213 281 L HN 0.246 nan 8.230 nan 0.000 0.422 282 W N -1.099 120.303 121.300 0.171 0.000 3.235 282 W HA 0.494 5.154 4.660 0.000 0.000 0.318 282 W C -0.913 175.695 176.519 0.149 0.000 1.124 282 W CA -1.000 56.400 57.345 0.092 0.000 1.110 282 W CB 0.924 30.377 29.460 -0.011 0.000 1.415 282 W HN -0.340 nan 8.180 nan 0.000 0.563 283 K N 3.184 123.686 120.400 0.171 0.000 2.640 283 K HA 0.449 4.769 4.320 0.000 0.000 0.245 283 K C -1.419 175.348 176.600 0.279 0.000 0.962 283 K CA -0.531 55.903 56.287 0.244 0.000 0.896 283 K CB 0.184 32.694 32.500 0.016 0.000 1.147 283 K HN 0.350 nan 8.250 nan 0.000 0.445 284 F N 1.249 121.370 119.950 0.284 0.000 2.403 284 F HA 0.321 4.848 4.527 -0.000 0.000 0.326 284 F C 1.827 177.713 175.800 0.143 0.000 1.081 284 F CA -0.760 57.388 58.000 0.246 0.000 1.041 284 F CB 1.155 40.294 39.000 0.233 0.000 1.234 284 F HN 0.467 nan 8.300 nan 0.000 0.503 285 E N 0.772 121.158 120.200 0.311 0.000 2.482 285 E HA -0.108 4.242 4.350 0.000 0.000 0.196 285 E C -0.432 176.267 176.600 0.164 0.000 1.047 285 E CA 0.285 56.795 56.400 0.184 0.000 0.869 285 E CB -0.117 29.660 29.700 0.128 0.000 0.836 285 E HN 0.601 nan 8.360 nan 0.000 0.520 286 D N 0.799 121.318 120.400 0.199 0.000 2.345 286 D HA -0.001 4.639 4.640 0.000 0.000 0.247 286 D C 1.307 177.664 176.300 0.094 0.000 1.108 286 D CA 0.006 54.077 54.000 0.119 0.000 0.894 286 D CB 1.216 42.067 40.800 0.085 0.000 1.203 286 D HN 0.062 nan 8.370 nan 0.000 0.430 287 K N 1.682 122.120 120.400 0.064 0.000 1.973 287 K HA -0.086 4.234 4.320 0.000 0.000 0.210 287 K C -0.146 176.488 176.600 0.057 0.000 1.045 287 K CA 0.660 56.983 56.287 0.060 0.000 0.937 287 K CB -0.326 32.201 32.500 0.045 0.000 0.721 287 K HN 0.347 nan 8.250 nan 0.000 0.438 288 D N 1.003 121.422 120.400 0.032 0.000 2.316 288 D HA 0.335 4.975 4.640 0.000 0.000 0.245 288 D C -0.654 175.607 176.300 -0.065 0.000 1.171 288 D CA -0.258 53.757 54.000 0.026 0.000 0.856 288 D CB 1.167 41.975 40.800 0.013 0.000 1.090 288 D HN 0.357 nan 8.370 nan 0.000 0.476 289 R N 1.710 122.140 120.500 -0.116 0.000 7.734 289 R HA 0.287 4.627 4.340 0.000 0.000 0.253 289 R C -1.918 174.081 176.300 -0.501 0.000 0.827 289 R CA -0.623 55.218 56.100 -0.433 0.000 1.919 289 R CB -0.449 29.555 30.300 -0.493 0.000 1.153 289 R HN 0.622 nan 8.270 nan 0.000 0.927 290 F N 1.264 120.910 119.950 -0.507 0.000 2.770 290 F HA 0.883 5.410 4.527 -0.000 0.000 0.313 290 F C -1.864 173.908 175.800 -0.046 0.000 1.154 290 F CA -0.547 57.279 58.000 -0.290 0.000 0.923 290 F CB 1.312 40.255 39.000 -0.095 0.000 1.301 290 F HN 0.524 nan 8.300 nan 0.000 0.449 291 A N 2.121 125.289 122.820 0.581 0.000 2.398 291 A HA 0.957 5.277 4.320 0.000 0.000 0.301 291 A C -1.154 176.593 177.584 0.272 0.000 1.041 291 A CA -0.876 51.409 52.037 0.414 0.000 0.711 291 A CB 1.684 21.043 19.000 0.597 0.000 1.240 291 A HN 0.856 nan 8.150 nan 0.000 0.420 292 R N 1.014 121.514 120.500 -0.001 0.000 2.692 292 R HA 0.538 4.878 4.340 0.000 0.000 0.269 292 R C -1.272 174.950 176.300 -0.131 0.000 1.030 292 R CA -0.914 55.171 56.100 -0.025 0.000 0.882 292 R CB 2.358 32.595 30.300 -0.105 0.000 1.250 292 R HN 0.756 nan 8.270 nan 0.000 0.465 293 K N 1.536 121.861 120.400 -0.125 0.000 2.318 293 K HA 0.523 4.843 4.320 0.000 0.000 0.249 293 K C -1.096 175.363 176.600 -0.235 0.000 0.942 293 K CA -0.782 55.317 56.287 -0.313 0.000 0.808 293 K CB 2.564 34.897 32.500 -0.279 0.000 1.189 293 K HN 0.678 nan 8.250 nan 0.000 0.428 294 R N 2.723 123.059 120.500 -0.273 0.000 2.574 294 R HA 0.435 4.775 4.340 0.000 0.000 0.288 294 R C -1.909 174.331 176.300 -0.100 0.000 1.004 294 R CA -0.663 55.345 56.100 -0.154 0.000 0.895 294 R CB 1.860 32.079 30.300 -0.134 0.000 1.191 294 R HN 0.375 nan 8.270 nan 0.000 0.444 295 V N 3.666 123.551 119.914 -0.048 0.000 2.628 295 V HA 0.596 4.716 4.120 0.000 0.000 0.306 295 V C -0.641 175.452 176.094 -0.002 0.000 1.045 295 V CA -0.771 61.534 62.300 0.008 0.000 0.905 295 V CB 1.899 33.724 31.823 0.003 0.000 0.997 295 V HN 0.802 nan 8.190 nan 0.000 0.436 296 K N 2.216 122.627 120.400 0.019 0.000 2.561 296 K HA 0.558 4.878 4.320 0.000 0.000 0.254 296 K C 0.551 177.163 176.600 0.020 0.000 0.942 296 K CA 0.253 56.544 56.287 0.006 0.000 0.818 296 K CB 1.775 34.274 32.500 -0.003 0.000 1.306 296 K HN 1.040 nan 8.250 nan 0.000 0.435 297 G N 2.985 111.790 108.800 0.008 0.000 2.660 297 G HA2 -0.369 3.591 3.960 0.000 0.000 0.338 297 G HA3 -0.369 3.591 3.960 0.000 0.000 0.338 297 G C 0.236 175.152 174.900 0.026 0.000 1.336 297 G CA 0.774 45.881 45.100 0.011 0.000 0.990 297 G HN 0.611 nan 8.290 nan 0.000 0.537 298 R N 1.555 122.076 120.500 0.035 0.000 2.788 298 R HA 0.606 4.947 4.340 0.000 0.000 0.264 298 R C 0.429 176.792 176.300 0.105 0.000 1.267 298 R CA 1.108 57.240 56.100 0.053 0.000 1.213 298 R CB -0.963 29.361 30.300 0.041 0.000 1.256 298 R HN 1.243 nan 8.270 nan 0.000 0.556 299 A N 0.326 123.223 122.820 0.128 0.000 2.517 299 A HA 0.586 4.906 4.320 0.000 0.000 0.297 299 A C -1.272 176.459 177.584 0.244 0.000 1.050 299 A CA -0.842 51.312 52.037 0.195 0.000 0.694 299 A CB 0.809 19.860 19.000 0.086 0.000 1.277 299 A HN 0.246 nan 8.150 nan 0.000 0.400 300 F N 0.369 120.307 119.950 -0.020 0.000 2.611 300 F HA 0.938 5.464 4.527 -0.000 0.000 0.324 300 F C -0.090 175.668 175.800 -0.070 0.000 1.061 300 F CA -1.329 56.626 58.000 -0.074 0.000 0.954 300 F CB 1.598 40.552 39.000 -0.076 0.000 1.301 300 F HN 1.060 nan 8.300 nan 0.000 0.482 301 S N 0.177 115.673 115.700 -0.342 0.000 2.543 301 S HA 0.633 5.103 4.470 0.000 0.000 0.274 301 S C -2.110 172.231 174.600 -0.431 0.000 1.149 301 S CA -0.828 57.167 58.200 -0.342 0.000 0.866 301 S CB 0.626 63.716 63.200 -0.183 0.000 1.111 301 S HN 0.722 nan 8.310 nan 0.000 0.457 302 Y N 1.167 121.404 120.300 -0.106 0.000 2.496 302 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 302 Y C 0.387 176.147 175.900 -0.233 0.000 1.140 302 Y CA -0.598 57.410 58.100 -0.154 0.000 1.166 302 Y CB 1.712 40.147 38.460 -0.041 0.000 1.249 302 Y HN 0.782 nan 8.280 nan 0.000 0.479 303 E N 2.202 122.191 120.200 -0.352 0.000 2.313 303 E HA 0.396 4.746 4.350 0.000 0.000 0.280 303 E C -1.882 174.535 176.600 -0.305 0.000 0.898 303 E CA -0.560 55.730 56.400 -0.183 0.000 0.803 303 E CB 1.339 31.067 29.700 0.046 0.000 1.286 303 E HN 0.348 nan 8.360 nan 0.000 0.401 304 F N 1.412 121.447 119.950 0.142 0.000 2.557 304 F HA 0.584 5.111 4.527 -0.000 0.000 0.336 304 F C 0.519 176.044 175.800 -0.459 0.000 1.058 304 F CA -0.953 57.004 58.000 -0.072 0.000 0.988 304 F CB 1.633 40.600 39.000 -0.054 0.000 1.275 304 F HN 0.431 nan 8.300 nan 0.000 0.488 305 N N 0.217 118.559 118.700 -0.597 0.000 2.431 305 N HA 0.260 5.000 4.740 0.000 0.000 0.275 305 N C -1.130 174.074 175.510 -0.510 0.000 1.091 305 N CA -0.681 51.945 53.050 -0.707 0.000 0.922 305 N CB 1.724 39.330 38.487 -1.468 0.000 1.666 305 N HN 0.637 nan 8.380 nan 0.000 0.484 306 R N 0.747 121.062 120.500 -0.308 0.000 3.152 306 R HA -0.115 4.225 4.340 0.000 0.000 0.252 306 R C -1.160 175.023 176.300 -0.195 0.000 0.930 306 R CA 0.844 56.807 56.100 -0.228 0.000 0.642 306 R CB -1.676 28.478 30.300 -0.243 0.000 1.205 306 R HN 0.518 nan 8.270 nan 0.000 0.452 307 L N -0.633 120.505 121.223 -0.141 0.000 2.327 307 L HA 0.544 4.884 4.340 0.000 0.000 0.258 307 L C 0.557 177.373 176.870 -0.089 0.000 1.024 307 L CA -1.055 53.727 54.840 -0.098 0.000 0.825 307 L CB 1.923 43.925 42.059 -0.094 0.000 1.386 307 L HN 0.280 nan 8.230 nan 0.000 0.417 308 S N 0.041 115.697 115.700 -0.073 0.000 2.558 308 S HA -0.006 4.464 4.470 0.000 0.000 0.293 308 S C 0.825 175.376 174.600 -0.083 0.000 1.292 308 S CA -0.055 58.103 58.200 -0.069 0.000 1.063 308 S CB 0.469 63.631 63.200 -0.063 0.000 0.831 308 S HN 0.704 nan 8.310 nan 0.000 0.499 309 K N 2.597 122.957 120.400 -0.068 0.000 2.211 309 K HA -0.170 4.150 4.320 0.000 0.000 0.204 309 K C 2.067 178.624 176.600 -0.073 0.000 1.047 309 K CA 2.001 58.247 56.287 -0.068 0.000 0.935 309 K CB -0.144 32.325 32.500 -0.051 0.000 0.728 309 K HN 0.858 nan 8.250 nan 0.000 0.452 310 E N 1.105 121.264 120.200 -0.069 0.000 2.047 310 E HA -0.196 4.154 4.350 0.000 0.000 0.191 310 E C 2.146 178.689 176.600 -0.095 0.000 0.987 310 E CA 0.774 57.132 56.400 -0.070 0.000 0.799 310 E CB -0.347 29.317 29.700 -0.060 0.000 0.752 310 E HN 0.223 nan 8.360 nan 0.000 0.449 311 L N 1.098 122.253 121.223 -0.114 0.000 2.012 311 L HA -0.280 4.060 4.340 0.000 0.000 0.210 311 L C 2.897 179.650 176.870 -0.196 0.000 1.073 311 L CA 1.629 56.373 54.840 -0.160 0.000 0.748 311 L CB -0.229 41.723 42.059 -0.178 0.000 0.891 311 L HN 0.278 nan 8.230 nan 0.000 0.431 312 Q N -0.364 119.331 119.800 -0.176 0.000 2.061 312 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 312 Q C 1.926 177.841 176.000 -0.143 0.000 0.984 312 Q CA 2.060 57.754 55.803 -0.182 0.000 0.846 312 Q CB 0.041 28.703 28.738 -0.126 0.000 0.902 312 Q HN 0.434 nan 8.270 nan 0.000 0.421 313 E N 0.813 120.950 120.200 -0.106 0.000 2.012 313 E HA -0.287 4.063 4.350 0.000 0.000 0.211 313 E C 1.668 178.215 176.600 -0.088 0.000 1.029 313 E CA 1.992 58.344 56.400 -0.080 0.000 0.867 313 E CB -0.268 29.393 29.700 -0.065 0.000 0.790 313 E HN 0.399 nan 8.360 nan 0.000 0.482 314 E N -0.239 119.904 120.200 -0.094 0.000 2.136 314 E HA -0.283 4.067 4.350 0.000 0.000 0.208 314 E C 2.138 178.672 176.600 -0.111 0.000 1.035 314 E CA 1.774 58.118 56.400 -0.094 0.000 0.838 314 E CB -0.389 29.249 29.700 -0.104 0.000 0.748 314 E HN 0.283 nan 8.360 nan 0.000 0.459 315 L N 0.343 121.470 121.223 -0.159 0.000 2.201 315 L HA -0.168 4.172 4.340 0.000 0.000 0.212 315 L C 2.071 178.864 176.870 -0.128 0.000 1.105 315 L CA 1.057 55.782 54.840 -0.191 0.000 0.775 315 L CB -0.113 41.737 42.059 -0.348 0.000 0.913 315 L HN 0.231 nan 8.230 nan 0.000 0.440 316 D N -0.447 119.895 120.400 -0.098 0.000 2.106 316 D HA -0.111 4.529 4.640 0.000 0.000 0.203 316 D C 1.355 177.635 176.300 -0.033 0.000 0.977 316 D CA 0.356 54.322 54.000 -0.056 0.000 0.844 316 D CB 0.083 40.854 40.800 -0.049 0.000 1.002 316 D HN 0.070 nan 8.370 nan 0.000 0.461 320 G N 1.958 110.785 108.800 0.045 0.000 2.442 320 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 320 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 320 G C 1.412 176.353 174.900 0.069 0.000 1.141 320 G CA 1.716 46.842 45.100 0.044 0.000 0.763 320 G HN 0.469 nan 8.290 nan 0.000 0.554 321 H N 1.304 120.370 119.070 -0.006 0.000 2.256 321 H HA -0.063 4.493 4.556 0.000 0.000 0.301 321 H C 2.648 177.979 175.328 0.006 0.000 1.062 321 H CA 1.366 57.412 56.048 -0.002 0.000 1.283 321 H CB -0.481 29.277 29.762 -0.006 0.000 1.379 321 H HN 0.146 nan 8.280 nan 0.000 0.493 322 I N 1.427 122.301 120.570 0.506 0.000 2.358 322 I HA -0.309 3.861 4.170 0.000 0.000 0.257 322 I C 2.816 179.025 176.117 0.154 0.000 1.123 322 I CA 0.946 62.448 61.300 0.337 0.000 1.393 322 I CB -1.468 36.629 38.000 0.162 0.000 1.073 322 I HN 0.281 nan 8.210 nan 0.000 0.437 323 L N -0.702 120.577 121.223 0.093 0.000 2.084 323 L HA -0.058 4.282 4.340 0.000 0.000 0.202 323 L C 2.629 179.494 176.870 -0.008 0.000 1.074 323 L CA 0.695 55.563 54.840 0.047 0.000 0.757 323 L CB -0.622 41.462 42.059 0.041 0.000 0.918 323 L HN -0.036 nan 8.230 nan 0.000 0.444 324 R N 0.728 121.192 120.500 -0.061 0.000 2.154 324 R HA -0.180 4.160 4.340 0.000 0.000 0.248 324 R C 1.356 177.562 176.300 -0.156 0.000 1.155 324 R CA 1.129 57.152 56.100 -0.127 0.000 0.979 324 R CB -0.255 29.925 30.300 -0.200 0.000 0.869 324 R HN 0.094 nan 8.270 nan 0.000 0.452 325 K N 0.910 121.205 120.400 -0.175 0.000 3.000 325 K HA 0.065 4.385 4.320 0.000 0.000 0.265 325 K C -1.029 175.563 176.600 -0.014 0.000 1.260 325 K CA 0.060 56.291 56.287 -0.093 0.000 1.209 325 K CB -0.027 32.497 32.500 0.040 0.000 1.484 325 K HN 0.043 nan 8.250 nan 0.000 0.283 326 S N 0.000 115.685 115.700 -0.025 0.000 2.498 326 S HA 0.000 4.470 4.470 0.000 0.000 0.327 326 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 326 S CB 0.000 63.209 63.200 0.016 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517