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 2pms_1_C DATA FIRST_RESID 164 DATA SEQUENCE GSHMDAEEVA PQAKIAELEN QVHRLEQELK EIDEXXXXXX XXXXXXAPLQ DATA SEQUENCE SKLDAKKAKL SKLEELSDKI DELDAEIAKL EDQLKAAEEX XXXEDYFKEG DATA SEQUENCE LEKTIAAKKA ELEKTEADLK KAVNE 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 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G C 0.000 174.911 174.900 0.019 0.000 0.946 164 G CA 0.000 45.115 45.100 0.026 0.000 0.502 165 S N -0.797 114.922 115.700 0.033 0.000 2.550 165 S HA 0.844 5.314 4.470 0.000 0.000 0.270 165 S C -1.090 173.548 174.600 0.064 0.000 1.145 165 S CA -0.137 58.062 58.200 -0.002 0.000 0.852 165 S CB 1.928 65.113 63.200 -0.025 0.000 1.119 165 S HN 2.026 nan 8.310 nan 0.000 0.465 166 H N 0.803 119.874 119.070 0.001 0.000 3.042 166 H HA 0.474 5.030 4.556 -0.000 0.000 0.346 166 H C -1.809 173.520 175.328 0.001 0.000 1.294 166 H CA -1.231 54.818 56.048 0.001 0.000 1.141 166 H CB 1.208 30.971 29.762 0.001 0.000 1.872 166 H HN 0.626 nan 8.280 nan 0.000 0.541 167 M N 2.645 122.348 119.600 0.171 0.000 2.044 167 M HA 0.135 4.615 4.480 0.000 0.000 0.333 167 M C 0.222 176.622 176.300 0.166 0.000 1.004 167 M CA -0.414 54.953 55.300 0.111 0.000 0.954 167 M CB 1.424 34.056 32.600 0.055 0.000 1.468 167 M HN 0.672 nan 8.290 nan 0.000 0.414 168 D N 2.433 122.947 120.400 0.190 0.000 2.149 168 D HA -0.126 4.514 4.640 0.000 0.000 0.198 168 D C 1.681 178.020 176.300 0.065 0.000 0.990 168 D CA 1.305 55.392 54.000 0.146 0.000 0.839 168 D CB 0.379 41.258 40.800 0.132 0.000 0.948 168 D HN 0.738 nan 8.370 nan 0.000 0.460 169 A N 1.183 124.033 122.820 0.050 0.000 1.940 169 A HA -0.223 4.097 4.320 0.000 0.000 0.219 169 A C 2.072 179.670 177.584 0.023 0.000 1.176 169 A CA 1.434 53.489 52.037 0.029 0.000 0.631 169 A CB -0.483 18.530 19.000 0.022 0.000 0.814 169 A HN 0.188 nan 8.150 nan 0.000 0.446 170 E N -0.604 119.613 120.200 0.029 0.000 2.106 170 E HA -0.137 4.213 4.350 0.000 0.000 0.192 170 E C 1.633 178.240 176.600 0.011 0.000 0.984 170 E CA 1.025 57.438 56.400 0.021 0.000 0.806 170 E CB 0.013 29.730 29.700 0.027 0.000 0.750 170 E HN 0.532 nan 8.360 nan 0.000 0.458 171 E N -0.170 120.036 120.200 0.009 0.000 2.435 171 E HA -0.032 4.318 4.350 0.000 0.000 0.195 171 E C 1.490 178.080 176.600 -0.016 0.000 1.029 171 E CA 0.273 56.663 56.400 -0.017 0.000 0.865 171 E CB 0.780 30.446 29.700 -0.057 0.000 0.833 171 E HN 0.093 nan 8.360 nan 0.000 0.510 172 V N 0.629 120.542 119.914 -0.003 0.000 3.661 172 V HA 0.224 4.344 4.120 0.000 0.000 0.271 172 V C 0.708 176.802 176.094 -0.001 0.000 1.315 172 V CA 0.315 62.613 62.300 -0.003 0.000 1.072 172 V CB 0.246 32.071 31.823 0.004 0.000 0.830 172 V HN 0.079 nan 8.190 nan 0.000 0.443 173 A N 1.134 123.954 122.820 0.001 0.000 2.483 173 A HA 0.294 4.614 4.320 0.000 0.000 0.238 173 A C -1.055 176.527 177.584 -0.002 0.000 1.070 173 A CA -0.469 51.568 52.037 0.000 0.000 0.770 173 A CB -0.256 18.745 19.000 0.001 0.000 1.008 173 A HN 0.282 nan 8.150 nan 0.000 0.497 174 P HA -0.239 nan 4.420 nan 0.000 0.216 174 P C 1.534 178.832 177.300 -0.004 0.000 1.150 174 P CA 1.756 64.854 63.100 -0.003 0.000 0.837 174 P CB -0.025 31.674 31.700 -0.003 0.000 0.786 175 Q N -0.121 119.677 119.800 -0.003 0.000 2.077 175 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 175 Q C 2.024 178.021 176.000 -0.005 0.000 0.989 175 Q CA 2.089 57.890 55.803 -0.004 0.000 0.853 175 Q CB -1.286 27.450 28.738 -0.003 0.000 0.907 175 Q HN 0.125 nan 8.270 nan 0.000 0.418 176 A N 1.416 124.233 122.820 -0.005 0.000 1.897 176 A HA -0.099 4.221 4.320 0.000 0.000 0.215 176 A C 2.122 179.701 177.584 -0.010 0.000 1.181 176 A CA 1.274 53.306 52.037 -0.008 0.000 0.620 176 A CB -0.247 18.748 19.000 -0.009 0.000 0.821 176 A HN 0.244 nan 8.150 nan 0.000 0.443 177 K N -0.176 120.219 120.400 -0.009 0.000 2.057 177 K HA -0.059 4.261 4.320 0.000 0.000 0.207 177 K C 1.864 178.461 176.600 -0.006 0.000 1.049 177 K CA 1.373 57.655 56.287 -0.009 0.000 0.931 177 K CB -0.486 32.009 32.500 -0.008 0.000 0.714 177 K HN 0.588 nan 8.250 nan 0.000 0.440 178 I N 1.214 121.781 120.570 -0.005 0.000 2.179 178 I HA -0.277 3.893 4.170 0.000 0.000 0.242 178 I C 2.569 178.684 176.117 -0.003 0.000 1.088 178 I CA 1.296 62.594 61.300 -0.003 0.000 1.357 178 I CB -0.488 37.510 38.000 -0.004 0.000 1.051 178 I HN 0.067 nan 8.210 nan 0.000 0.409 179 A N 0.390 123.208 122.820 -0.004 0.000 1.933 179 A HA -0.262 4.058 4.320 0.000 0.000 0.218 179 A C 2.236 179.819 177.584 -0.001 0.000 1.175 179 A CA 2.128 54.162 52.037 -0.005 0.000 0.628 179 A CB -0.516 18.480 19.000 -0.007 0.000 0.814 179 A HN 0.438 nan 8.150 nan 0.000 0.444 180 E N -0.307 119.891 120.200 -0.003 0.000 2.107 180 E HA -0.112 4.238 4.350 0.000 0.000 0.191 180 E C 1.733 178.336 176.600 0.005 0.000 0.982 180 E CA 0.976 57.375 56.400 -0.001 0.000 0.809 180 E CB -0.430 29.264 29.700 -0.011 0.000 0.756 180 E HN 0.380 nan 8.360 nan 0.000 0.459 181 L N 1.268 122.493 121.223 0.003 0.000 2.046 181 L HA -0.147 4.193 4.340 0.000 0.000 0.208 181 L C 2.123 179.002 176.870 0.016 0.000 1.077 181 L CA 2.554 57.398 54.840 0.006 0.000 0.747 181 L CB -0.800 41.261 42.059 0.003 0.000 0.896 181 L HN 0.297 nan 8.230 nan 0.000 0.432 182 E N -1.209 119.000 120.200 0.016 0.000 2.208 182 E HA -0.213 4.137 4.350 0.000 0.000 0.193 182 E C 1.910 178.540 176.600 0.050 0.000 0.988 182 E CA 1.435 57.850 56.400 0.025 0.000 0.828 182 E CB -0.917 28.789 29.700 0.010 0.000 0.763 182 E HN 0.617 nan 8.360 nan 0.000 0.478 183 N N 0.200 118.928 118.700 0.047 0.000 2.142 183 N HA -0.204 4.536 4.740 0.000 0.000 0.186 183 N C 1.829 177.393 175.510 0.089 0.000 1.023 183 N CA 1.423 54.522 53.050 0.082 0.000 0.852 183 N CB -0.009 38.509 38.487 0.051 0.000 0.998 183 N HN 0.346 nan 8.380 nan 0.000 0.424 184 Q N 0.153 119.980 119.800 0.045 0.000 2.084 184 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 184 Q C 2.247 178.261 176.000 0.024 0.000 0.978 184 Q CA 1.194 57.011 55.803 0.024 0.000 0.844 184 Q CB 0.107 28.851 28.738 0.011 0.000 0.898 184 Q HN 0.206 nan 8.270 nan 0.000 0.426 185 V N 0.262 120.199 119.914 0.038 0.000 2.295 185 V HA -0.299 3.821 4.120 0.000 0.000 0.246 185 V C 2.156 178.285 176.094 0.059 0.000 1.049 185 V CA 2.298 64.621 62.300 0.039 0.000 1.024 185 V CB -0.671 31.176 31.823 0.040 0.000 0.648 185 V HN 0.458 nan 8.190 nan 0.000 0.447 186 H N 0.730 119.797 119.070 -0.005 0.000 2.319 186 H HA -0.144 4.412 4.556 0.000 0.000 0.299 186 H C 2.449 177.774 175.328 -0.004 0.000 1.092 186 H CA 2.148 58.194 56.048 -0.004 0.000 1.302 186 H CB -0.156 29.603 29.762 -0.004 0.000 1.373 186 H HN 0.258 nan 8.280 nan 0.000 0.497 187 R N -0.358 120.040 120.500 -0.171 0.000 2.096 187 R HA -0.069 4.271 4.340 0.000 0.000 0.235 187 R C 2.614 178.823 176.300 -0.151 0.000 1.127 187 R CA 1.319 57.290 56.100 -0.215 0.000 0.968 187 R CB -0.234 30.017 30.300 -0.081 0.000 0.861 187 R HN 0.344 nan 8.270 nan 0.000 0.440 188 L N 0.979 122.152 121.223 -0.084 0.000 1.994 188 L HA -0.205 4.135 4.340 0.000 0.000 0.208 188 L C 2.453 179.286 176.870 -0.062 0.000 1.071 188 L CA 1.630 56.436 54.840 -0.056 0.000 0.745 188 L CB -0.477 41.565 42.059 -0.027 0.000 0.892 188 L HN 0.339 nan 8.230 nan 0.000 0.431 189 E N -0.719 119.444 120.200 -0.061 0.000 2.418 189 E HA -0.247 4.103 4.350 0.000 0.000 0.197 189 E C 1.927 178.484 176.600 -0.072 0.000 1.026 189 E CA 0.533 56.905 56.400 -0.046 0.000 0.862 189 E CB -0.034 29.658 29.700 -0.013 0.000 0.799 189 E HN 0.401 nan 8.360 nan 0.000 0.518 190 Q N 1.407 121.120 119.800 -0.144 0.000 2.096 190 Q HA -0.105 4.235 4.340 0.000 0.000 0.197 190 Q C 1.680 177.622 176.000 -0.097 0.000 0.964 190 Q CA 1.473 57.183 55.803 -0.155 0.000 0.838 190 Q CB 0.124 28.679 28.738 -0.305 0.000 0.906 190 Q HN 0.224 nan 8.270 nan 0.000 0.444 191 E N -0.926 119.219 120.200 -0.092 0.000 2.418 191 E HA -0.054 4.296 4.350 0.000 0.000 0.197 191 E C 0.895 177.470 176.600 -0.042 0.000 1.026 191 E CA 0.241 56.606 56.400 -0.059 0.000 0.862 191 E CB 0.021 29.688 29.700 -0.054 0.000 0.799 191 E HN 0.254 nan 8.360 nan 0.000 0.518 192 L N -0.090 121.108 121.223 -0.042 0.000 2.567 192 L HA 0.188 4.528 4.340 0.000 0.000 0.225 192 L C 1.662 178.518 176.870 -0.023 0.000 1.119 192 L CA 0.952 55.776 54.840 -0.028 0.000 0.871 192 L CB -0.016 42.029 42.059 -0.025 0.000 1.036 192 L HN -0.040 nan 8.230 nan 0.000 0.459 193 K N -0.500 119.883 120.400 -0.028 0.000 2.121 193 K HA -0.100 4.220 4.320 0.000 0.000 0.203 193 K C 1.811 178.400 176.600 -0.018 0.000 1.041 193 K CA 0.716 56.991 56.287 -0.020 0.000 0.969 193 K CB -0.019 32.469 32.500 -0.020 0.000 0.799 193 K HN 0.200 nan 8.250 nan 0.000 0.456 194 E N 0.507 120.693 120.200 -0.023 0.000 2.301 194 E HA -0.226 4.124 4.350 0.000 0.000 0.202 194 E C 1.697 178.288 176.600 -0.015 0.000 1.017 194 E CA 1.298 57.686 56.400 -0.019 0.000 0.831 194 E CB 0.006 29.692 29.700 -0.025 0.000 0.742 194 E HN 0.404 nan 8.360 nan 0.000 0.491 195 I N 0.071 120.631 120.570 -0.015 0.000 2.628 195 I HA -0.126 4.044 4.170 0.000 0.000 0.255 195 I C 1.383 177.494 176.117 -0.009 0.000 1.119 195 I CA 0.448 61.741 61.300 -0.012 0.000 1.448 195 I CB 0.136 38.128 38.000 -0.013 0.000 1.133 195 I HN -0.036 nan 8.210 nan 0.000 0.438 196 D N 1.504 121.899 120.400 -0.009 0.000 2.371 196 D HA 0.009 4.649 4.640 0.000 0.000 0.234 196 D C 0.319 176.615 176.300 -0.006 0.000 1.049 196 D CA 0.700 54.696 54.000 -0.007 0.000 0.907 196 D CB 0.317 41.113 40.800 -0.006 0.000 0.891 196 D HN 0.499 nan 8.370 nan 0.000 0.531 211 P HA 0.093 nan 4.420 nan 0.000 0.231 211 P C 1.281 178.577 177.300 -0.006 0.000 1.168 211 P CA 0.602 63.699 63.100 -0.005 0.000 0.779 211 P CB -0.054 31.643 31.700 -0.005 0.000 0.844 212 L N -0.477 120.742 121.223 -0.008 0.000 2.201 212 L HA -0.132 4.208 4.340 0.000 0.000 0.212 212 L C 2.832 179.697 176.870 -0.008 0.000 1.105 212 L CA 1.042 55.877 54.840 -0.009 0.000 0.775 212 L CB -0.723 41.328 42.059 -0.013 0.000 0.913 212 L HN 0.010 nan 8.230 nan 0.000 0.440 213 Q N 0.307 120.102 119.800 -0.007 0.000 2.119 213 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 213 Q C 2.362 178.360 176.000 -0.004 0.000 0.972 213 Q CA 2.140 57.940 55.803 -0.005 0.000 0.847 213 Q CB -0.133 28.603 28.738 -0.005 0.000 0.903 213 Q HN 0.534 nan 8.270 nan 0.000 0.433 214 S N -0.492 115.205 115.700 -0.004 0.000 2.371 214 S HA -0.130 4.340 4.470 0.000 0.000 0.224 214 S C 1.953 176.551 174.600 -0.003 0.000 1.029 214 S CA 1.062 59.260 58.200 -0.003 0.000 0.978 214 S CB -0.396 62.802 63.200 -0.003 0.000 0.833 214 S HN 0.395 nan 8.310 nan 0.000 0.466 215 K N 0.544 120.941 120.400 -0.004 0.000 2.032 215 K HA -0.097 4.223 4.320 0.000 0.000 0.209 215 K C 2.210 178.808 176.600 -0.003 0.000 1.048 215 K CA 1.495 57.780 56.287 -0.004 0.000 0.927 215 K CB -0.422 32.074 32.500 -0.006 0.000 0.712 215 K HN 0.398 nan 8.250 nan 0.000 0.441 216 L N 2.021 123.241 121.223 -0.004 0.000 1.970 216 L HA -0.225 4.116 4.340 0.000 0.000 0.212 216 L C 1.705 178.575 176.870 0.000 0.000 1.071 216 L CA 2.076 56.915 54.840 -0.002 0.000 0.751 216 L CB -0.680 41.377 42.059 -0.004 0.000 0.889 216 L HN 0.193 nan 8.230 nan 0.000 0.432 217 D N -0.225 120.175 120.400 -0.000 0.000 2.172 217 D HA -0.238 4.402 4.640 0.000 0.000 0.196 217 D C 2.098 178.398 176.300 0.001 0.000 0.999 217 D CA 1.631 55.631 54.000 0.001 0.000 0.856 217 D CB -0.195 40.605 40.800 -0.000 0.000 0.934 217 D HN 0.565 nan 8.370 nan 0.000 0.453 218 A N 1.145 123.965 122.820 0.000 0.000 1.855 218 A HA -0.155 4.165 4.320 0.000 0.000 0.215 218 A C 2.080 179.665 177.584 0.001 0.000 1.191 218 A CA 1.214 53.251 52.037 0.000 0.000 0.613 218 A CB -0.198 18.801 19.000 -0.001 0.000 0.829 218 A HN 0.003 nan 8.150 nan 0.000 0.442 219 K N 0.333 120.734 120.400 0.001 0.000 2.103 219 K HA -0.140 4.180 4.320 0.000 0.000 0.207 219 K C 1.896 178.499 176.600 0.005 0.000 1.048 219 K CA 1.593 57.882 56.287 0.003 0.000 0.930 219 K CB -0.390 32.112 32.500 0.003 0.000 0.716 219 K HN 0.501 nan 8.250 nan 0.000 0.444 220 K N 0.418 120.821 120.400 0.005 0.000 2.057 220 K HA -0.070 4.250 4.320 0.000 0.000 0.207 220 K C 2.215 178.818 176.600 0.004 0.000 1.049 220 K CA 1.188 57.478 56.287 0.006 0.000 0.931 220 K CB -0.114 32.390 32.500 0.007 0.000 0.714 220 K HN 0.125 nan 8.250 nan 0.000 0.440 221 A N 1.668 124.490 122.820 0.003 0.000 1.877 221 A HA -0.205 4.115 4.320 0.000 0.000 0.216 221 A C 2.028 179.613 177.584 0.001 0.000 1.186 221 A CA 1.574 53.612 52.037 0.002 0.000 0.620 221 A CB -0.385 18.616 19.000 0.001 0.000 0.822 221 A HN 0.195 nan 8.150 nan 0.000 0.443 222 K N -0.808 119.593 120.400 0.001 0.000 2.097 222 K HA -0.145 4.175 4.320 0.000 0.000 0.206 222 K C 1.920 178.521 176.600 0.001 0.000 1.049 222 K CA 1.549 57.836 56.287 0.001 0.000 0.933 222 K CB -0.273 32.227 32.500 0.000 0.000 0.717 222 K HN 0.351 nan 8.250 nan 0.000 0.442 223 L N 0.907 122.132 121.223 0.002 0.000 2.056 223 L HA -0.146 4.194 4.340 0.000 0.000 0.207 223 L C 2.377 179.248 176.870 0.002 0.000 1.078 223 L CA 1.943 56.784 54.840 0.003 0.000 0.749 223 L CB -0.831 41.232 42.059 0.006 0.000 0.901 223 L HN 0.160 nan 8.230 nan 0.000 0.433 224 S N -0.666 115.035 115.700 0.002 0.000 2.365 224 S HA -0.288 4.182 4.470 0.000 0.000 0.225 224 S C 2.136 176.736 174.600 0.000 0.000 1.039 224 S CA 1.857 60.058 58.200 0.001 0.000 1.033 224 S CB -0.285 62.916 63.200 0.002 0.000 0.887 224 S HN 0.545 nan 8.310 nan 0.000 0.447 225 K N 0.287 120.687 120.400 0.000 0.000 2.097 225 K HA 0.029 4.349 4.320 0.000 0.000 0.206 225 K C 2.108 178.708 176.600 -0.001 0.000 1.049 225 K CA 1.485 57.772 56.287 -0.001 0.000 0.933 225 K CB -0.318 32.182 32.500 -0.001 0.000 0.717 225 K HN 0.417 nan 8.250 nan 0.000 0.442 226 L N 0.733 121.955 121.223 -0.001 0.000 2.217 226 L HA -0.114 4.226 4.340 0.000 0.000 0.211 226 L C 2.278 179.147 176.870 -0.002 0.000 1.107 226 L CA 0.726 55.565 54.840 -0.002 0.000 0.783 226 L CB -0.217 41.841 42.059 -0.001 0.000 0.919 226 L HN 0.131 nan 8.230 nan 0.000 0.442 227 E N 0.222 120.421 120.200 -0.002 0.000 2.046 227 E HA -0.223 4.127 4.350 0.000 0.000 0.190 227 E C 1.961 178.559 176.600 -0.002 0.000 0.982 227 E CA 0.858 57.257 56.400 -0.002 0.000 0.800 227 E CB -0.002 29.697 29.700 -0.002 0.000 0.756 227 E HN 0.459 nan 8.360 nan 0.000 0.449 228 E N 0.615 120.814 120.200 -0.002 0.000 2.160 228 E HA -0.162 4.188 4.350 0.000 0.000 0.195 228 E C 2.215 178.814 176.600 -0.003 0.000 0.991 228 E CA 0.631 57.030 56.400 -0.002 0.000 0.810 228 E CB 0.025 29.724 29.700 -0.002 0.000 0.742 228 E HN 0.166 nan 8.360 nan 0.000 0.466 229 L N -0.008 121.213 121.223 -0.003 0.000 2.072 229 L HA -0.114 4.226 4.340 0.000 0.000 0.205 229 L C 2.619 179.487 176.870 -0.004 0.000 1.079 229 L CA 0.825 55.663 54.840 -0.003 0.000 0.752 229 L CB -0.187 41.871 42.059 -0.003 0.000 0.906 229 L HN 0.064 nan 8.230 nan 0.000 0.436 230 S N -0.483 115.215 115.700 -0.004 0.000 2.383 230 S HA -0.207 4.263 4.470 0.000 0.000 0.227 230 S C 1.574 176.172 174.600 -0.004 0.000 1.026 230 S CA 1.439 59.637 58.200 -0.004 0.000 0.981 230 S CB -0.243 62.955 63.200 -0.004 0.000 0.818 230 S HN 0.428 nan 8.310 nan 0.000 0.472 231 D N 1.244 121.642 120.400 -0.004 0.000 2.144 231 D HA -0.090 4.550 4.640 0.000 0.000 0.199 231 D C 1.935 178.232 176.300 -0.004 0.000 0.984 231 D CA 1.126 55.124 54.000 -0.004 0.000 0.834 231 D CB -0.087 40.711 40.800 -0.003 0.000 0.955 231 D HN 0.237 nan 8.370 nan 0.000 0.465 232 K N -0.179 120.218 120.400 -0.004 0.000 2.097 232 K HA -0.059 4.261 4.320 0.000 0.000 0.205 232 K C 2.279 178.876 176.600 -0.006 0.000 1.050 232 K CA 0.708 56.992 56.287 -0.005 0.000 0.938 232 K CB -0.097 32.400 32.500 -0.005 0.000 0.718 232 K HN 0.227 nan 8.250 nan 0.000 0.442 233 I N 1.401 121.967 120.570 -0.005 0.000 2.226 233 I HA -0.295 3.875 4.170 0.000 0.000 0.245 233 I C 1.745 177.859 176.117 -0.006 0.000 1.100 233 I CA 1.153 62.450 61.300 -0.006 0.000 1.374 233 I CB -0.297 37.700 38.000 -0.005 0.000 1.057 233 I HN 0.167 nan 8.210 nan 0.000 0.413 234 D N 0.682 121.079 120.400 -0.005 0.000 2.092 234 D HA -0.241 4.399 4.640 0.000 0.000 0.193 234 D C 1.994 178.291 176.300 -0.005 0.000 0.994 234 D CA 1.300 55.297 54.000 -0.005 0.000 0.828 234 D CB -0.356 40.442 40.800 -0.004 0.000 0.963 234 D HN 0.387 nan 8.370 nan 0.000 0.450 235 E N 0.371 120.568 120.200 -0.005 0.000 2.049 235 E HA -0.186 4.164 4.350 0.000 0.000 0.198 235 E C 2.398 178.994 176.600 -0.007 0.000 1.007 235 E CA 0.838 57.235 56.400 -0.005 0.000 0.809 235 E CB -0.150 29.547 29.700 -0.005 0.000 0.749 235 E HN 0.227 nan 8.360 nan 0.000 0.450 236 L N 0.775 121.994 121.223 -0.008 0.000 2.056 236 L HA -0.191 4.149 4.340 0.000 0.000 0.207 236 L C 2.411 179.275 176.870 -0.010 0.000 1.078 236 L CA 1.101 55.935 54.840 -0.010 0.000 0.749 236 L CB -0.441 41.612 42.059 -0.010 0.000 0.901 236 L HN 0.118 nan 8.230 nan 0.000 0.433 237 D N 0.204 120.599 120.400 -0.009 0.000 2.133 237 D HA -0.188 4.452 4.640 0.000 0.000 0.195 237 D C 2.173 178.469 176.300 -0.008 0.000 0.997 237 D CA 1.580 55.575 54.000 -0.008 0.000 0.840 237 D CB 0.060 40.856 40.800 -0.007 0.000 0.947 237 D HN 0.331 nan 8.370 nan 0.000 0.452 238 A N 0.654 123.470 122.820 -0.007 0.000 1.873 238 A HA -0.171 4.149 4.320 0.000 0.000 0.215 238 A C 2.126 179.706 177.584 -0.007 0.000 1.186 238 A CA 1.473 53.507 52.037 -0.005 0.000 0.616 238 A CB -0.519 18.478 19.000 -0.004 0.000 0.823 238 A HN 0.181 nan 8.150 nan 0.000 0.442 239 E N -0.236 119.958 120.200 -0.008 0.000 2.058 239 E HA -0.175 4.175 4.350 0.000 0.000 0.194 239 E C 1.868 178.459 176.600 -0.015 0.000 0.997 239 E CA 1.422 57.815 56.400 -0.011 0.000 0.801 239 E CB -0.291 29.401 29.700 -0.013 0.000 0.746 239 E HN 0.692 nan 8.360 nan 0.000 0.450 240 I N 0.782 121.342 120.570 -0.016 0.000 2.226 240 I HA -0.274 3.896 4.170 0.000 0.000 0.245 240 I C 2.504 178.612 176.117 -0.015 0.000 1.100 240 I CA 0.887 62.176 61.300 -0.019 0.000 1.374 240 I CB -0.333 37.656 38.000 -0.017 0.000 1.057 240 I HN 0.114 nan 8.210 nan 0.000 0.413 241 A N 0.857 123.671 122.820 -0.011 0.000 1.902 241 A HA -0.220 4.100 4.320 0.000 0.000 0.217 241 A C 2.341 179.922 177.584 -0.005 0.000 1.181 241 A CA 1.628 53.660 52.037 -0.007 0.000 0.623 241 A CB -0.412 18.585 19.000 -0.005 0.000 0.818 241 A HN 0.321 nan 8.150 nan 0.000 0.443 242 K N -0.539 119.858 120.400 -0.005 0.000 2.103 242 K HA 0.035 4.355 4.320 0.000 0.000 0.204 242 K C 1.917 178.516 176.600 -0.001 0.000 1.052 242 K CA 1.097 57.384 56.287 0.000 0.000 0.945 242 K CB -0.340 32.162 32.500 0.003 0.000 0.722 242 K HN 0.467 nan 8.250 nan 0.000 0.443 243 L N 0.985 122.201 121.223 -0.012 0.000 2.017 243 L HA -0.195 4.145 4.340 0.000 0.000 0.208 243 L C 2.267 179.125 176.870 -0.021 0.000 1.073 243 L CA 1.414 56.239 54.840 -0.025 0.000 0.745 243 L CB -0.405 41.628 42.059 -0.043 0.000 0.894 243 L HN 0.207 nan 8.230 nan 0.000 0.432 244 E N -0.110 120.079 120.200 -0.018 0.000 2.160 244 E HA -0.243 4.108 4.350 0.000 0.000 0.195 244 E C 1.787 178.384 176.600 -0.004 0.000 0.991 244 E CA 1.306 57.697 56.400 -0.014 0.000 0.810 244 E CB 0.033 29.726 29.700 -0.013 0.000 0.742 244 E HN 0.453 nan 8.360 nan 0.000 0.466 245 D N 0.082 120.482 120.400 0.001 0.000 2.103 245 D HA -0.123 4.517 4.640 0.000 0.000 0.199 245 D C 1.957 178.268 176.300 0.018 0.000 0.978 245 D CA 0.740 54.745 54.000 0.008 0.000 0.829 245 D CB -0.038 40.767 40.800 0.009 0.000 0.981 245 D HN 0.217 nan 8.370 nan 0.000 0.464 246 Q N 0.180 119.994 119.800 0.023 0.000 2.096 246 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 246 Q C 2.302 178.332 176.000 0.050 0.000 0.993 246 Q CA 1.058 56.889 55.803 0.047 0.000 0.862 246 Q CB -0.168 28.603 28.738 0.054 0.000 0.915 246 Q HN 0.168 nan 8.270 nan 0.000 0.416 247 L N 1.317 122.552 121.223 0.020 0.000 2.017 247 L HA -0.173 4.167 4.340 0.000 0.000 0.208 247 L C 2.190 179.071 176.870 0.019 0.000 1.073 247 L CA 1.815 56.663 54.840 0.013 0.000 0.745 247 L CB -0.461 41.587 42.059 -0.017 0.000 0.894 247 L HN 0.022 nan 8.230 nan 0.000 0.432 248 K N 0.260 120.668 120.400 0.013 0.000 2.281 248 K HA -0.078 4.242 4.320 0.000 0.000 0.203 248 K C 0.602 177.213 176.600 0.019 0.000 1.046 248 K CA 0.906 57.200 56.287 0.012 0.000 0.938 248 K CB -0.263 32.242 32.500 0.008 0.000 0.737 248 K HN 0.409 nan 8.250 nan 0.000 0.458 249 A N 1.241 124.078 122.820 0.027 0.000 2.990 249 A HA 0.369 4.689 4.320 0.000 0.000 0.282 249 A C -0.164 177.444 177.584 0.040 0.000 1.688 249 A CA 0.167 52.223 52.037 0.031 0.000 1.391 249 A CB -0.293 18.728 19.000 0.035 0.000 1.112 249 A HN 0.246 nan 8.150 nan 0.000 0.588 250 A N 2.204 125.043 122.820 0.032 0.000 2.644 250 A HA 0.657 4.977 4.320 0.000 0.000 0.343 250 A C 0.095 177.696 177.584 0.029 0.000 1.324 250 A CA -0.447 51.612 52.037 0.036 0.000 0.846 250 A CB 0.164 19.181 19.000 0.029 0.000 1.128 250 A HN 0.621 nan 8.150 nan 0.000 0.484 251 E N 0.210 120.427 120.200 0.029 0.000 2.673 251 E HA 0.260 4.610 4.350 0.000 0.000 0.215 251 E C -0.105 176.508 176.600 0.022 0.000 0.935 251 E CA 0.154 56.567 56.400 0.022 0.000 1.341 251 E CB 0.300 30.009 29.700 0.015 0.000 1.277 251 E HN 0.623 nan 8.360 nan 0.000 0.667 258 D N -0.803 119.683 120.400 0.144 0.000 2.219 258 D HA -0.080 4.560 4.640 0.000 0.000 0.205 258 D C 1.479 177.880 176.300 0.168 0.000 0.970 258 D CA 1.198 55.279 54.000 0.135 0.000 0.851 258 D CB -0.070 40.792 40.800 0.104 0.000 0.943 258 D HN 0.372 nan 8.370 nan 0.000 0.488 259 Y N -0.740 119.611 120.300 0.085 0.000 2.337 259 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 259 Y C 1.680 177.635 175.900 0.091 0.000 1.123 259 Y CA 0.861 59.003 58.100 0.070 0.000 1.201 259 Y CB -0.374 38.124 38.460 0.063 0.000 1.011 259 Y HN 0.013 nan 8.280 nan 0.000 0.545 260 F N 0.913 120.898 119.950 0.060 0.000 2.126 260 F HA -0.185 4.342 4.527 0.000 0.000 0.299 260 F C 2.313 178.073 175.800 -0.066 0.000 1.096 260 F CA 1.983 59.974 58.000 -0.015 0.000 1.255 260 F CB -0.366 38.652 39.000 0.029 0.000 0.997 260 F HN -0.128 nan 8.300 nan 0.000 0.479 261 K N 0.150 120.590 120.400 0.068 0.000 2.020 261 K HA -0.297 4.023 4.320 0.000 0.000 0.212 261 K C 2.212 178.722 176.600 -0.151 0.000 1.050 261 K CA 2.074 58.343 56.287 -0.031 0.000 0.929 261 K CB -0.406 32.123 32.500 0.047 0.000 0.714 261 K HN 0.414 nan 8.250 nan 0.000 0.443 262 E N -0.424 119.682 120.200 -0.157 0.000 2.118 262 E HA -0.167 4.183 4.350 0.000 0.000 0.195 262 E C 1.941 178.355 176.600 -0.311 0.000 0.992 262 E CA 1.342 57.617 56.400 -0.209 0.000 0.804 262 E CB -0.215 29.361 29.700 -0.206 0.000 0.741 262 E HN 0.429 nan 8.360 nan 0.000 0.458 263 G N 1.076 109.609 108.800 -0.445 0.000 2.469 263 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 263 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 263 G C 1.530 176.206 174.900 -0.374 0.000 1.136 263 G CA 0.976 45.808 45.100 -0.448 0.000 0.759 263 G HN 0.229 nan 8.290 nan 0.000 0.562 264 L N -0.196 120.785 121.223 -0.404 0.000 2.044 264 L HA 0.022 4.362 4.340 0.000 0.000 0.205 264 L C 2.912 179.669 176.870 -0.189 0.000 1.075 264 L CA 1.167 55.823 54.840 -0.306 0.000 0.747 264 L CB -0.434 41.450 42.059 -0.291 0.000 0.903 264 L HN 0.252 nan 8.230 nan 0.000 0.435 265 E N 0.256 120.357 120.200 -0.164 0.000 2.070 265 E HA -0.268 4.082 4.350 0.000 0.000 0.197 265 E C 2.177 178.713 176.600 -0.106 0.000 1.004 265 E CA 1.375 57.708 56.400 -0.112 0.000 0.805 265 E CB -0.071 29.573 29.700 -0.093 0.000 0.744 265 E HN 0.368 nan 8.360 nan 0.000 0.451 266 K N 0.097 120.419 120.400 -0.131 0.000 2.032 266 K HA -0.140 4.180 4.320 0.000 0.000 0.209 266 K C 2.335 178.877 176.600 -0.098 0.000 1.048 266 K CA 1.802 58.022 56.287 -0.111 0.000 0.927 266 K CB -0.247 32.173 32.500 -0.134 0.000 0.712 266 K HN 0.125 nan 8.250 nan 0.000 0.441 267 T N 1.698 116.182 114.554 -0.118 0.000 2.777 267 T HA -0.071 4.279 4.350 0.000 0.000 0.266 267 T C 1.968 176.624 174.700 -0.074 0.000 1.040 267 T CA 1.018 63.060 62.100 -0.097 0.000 1.141 267 T CB -0.209 68.590 68.868 -0.116 0.000 0.868 267 T HN 0.126 nan 8.240 nan 0.000 0.444 268 I N 1.672 122.196 120.570 -0.077 0.000 2.118 268 I HA -0.256 3.914 4.170 0.000 0.000 0.241 268 I C 3.015 179.104 176.117 -0.046 0.000 1.070 268 I CA 1.374 62.640 61.300 -0.057 0.000 1.327 268 I CB -0.637 37.330 38.000 -0.055 0.000 1.034 268 I HN 0.210 nan 8.210 nan 0.000 0.405 269 A N 0.818 123.609 122.820 -0.048 0.000 1.873 269 A HA -0.265 4.056 4.320 0.000 0.000 0.218 269 A C 2.562 180.125 177.584 -0.034 0.000 1.193 269 A CA 2.360 54.374 52.037 -0.039 0.000 0.629 269 A CB -1.073 17.903 19.000 -0.040 0.000 0.826 269 A HN 0.478 nan 8.150 nan 0.000 0.447 270 A N -0.265 122.531 122.820 -0.039 0.000 1.865 270 A HA -0.212 4.108 4.320 0.000 0.000 0.217 270 A C 2.117 179.684 177.584 -0.028 0.000 1.191 270 A CA 1.972 53.990 52.037 -0.033 0.000 0.623 270 A CB -0.483 18.494 19.000 -0.038 0.000 0.826 270 A HN 0.451 nan 8.150 nan 0.000 0.444 271 K N -0.053 120.329 120.400 -0.031 0.000 2.103 271 K HA -0.152 4.168 4.320 0.000 0.000 0.207 271 K C 1.977 178.565 176.600 -0.021 0.000 1.048 271 K CA 1.638 57.909 56.287 -0.025 0.000 0.930 271 K CB -0.326 32.158 32.500 -0.028 0.000 0.716 271 K HN 0.518 nan 8.250 nan 0.000 0.444 272 K N 0.530 120.917 120.400 -0.022 0.000 2.057 272 K HA -0.068 4.252 4.320 0.000 0.000 0.207 272 K C 2.234 178.824 176.600 -0.016 0.000 1.049 272 K CA 1.144 57.420 56.287 -0.019 0.000 0.931 272 K CB -0.132 32.356 32.500 -0.020 0.000 0.714 272 K HN 0.121 nan 8.250 nan 0.000 0.440 273 A N 1.267 124.077 122.820 -0.017 0.000 1.933 273 A HA -0.226 4.094 4.320 0.000 0.000 0.218 273 A C 2.008 179.585 177.584 -0.013 0.000 1.175 273 A CA 1.606 53.634 52.037 -0.014 0.000 0.628 273 A CB -0.391 18.600 19.000 -0.015 0.000 0.814 273 A HN 0.377 nan 8.150 nan 0.000 0.444 274 E N -0.697 119.495 120.200 -0.014 0.000 2.047 274 E HA -0.187 4.163 4.350 0.000 0.000 0.191 274 E C 1.913 178.506 176.600 -0.011 0.000 0.987 274 E CA 1.190 57.583 56.400 -0.012 0.000 0.799 274 E CB -0.190 29.502 29.700 -0.013 0.000 0.752 274 E HN 0.419 nan 8.360 nan 0.000 0.449 275 L N 1.913 123.129 121.223 -0.011 0.000 2.013 275 L HA -0.225 4.115 4.340 0.000 0.000 0.212 275 L C 2.242 179.107 176.870 -0.008 0.000 1.073 275 L CA 2.030 56.864 54.840 -0.010 0.000 0.753 275 L CB -0.628 41.425 42.059 -0.011 0.000 0.890 275 L HN 0.204 nan 8.230 nan 0.000 0.432 276 E N -0.414 119.780 120.200 -0.009 0.000 2.153 276 E HA -0.255 4.095 4.350 0.000 0.000 0.194 276 E C 2.116 178.712 176.600 -0.007 0.000 0.988 276 E CA 1.209 57.605 56.400 -0.008 0.000 0.811 276 E CB 0.066 29.761 29.700 -0.008 0.000 0.746 276 E HN 0.560 nan 8.360 nan 0.000 0.466 277 K N -0.632 119.763 120.400 -0.007 0.000 2.116 277 K HA -0.012 4.308 4.320 0.000 0.000 0.203 277 K C 2.099 178.696 176.600 -0.005 0.000 1.052 277 K CA 1.371 57.655 56.287 -0.006 0.000 0.952 277 K CB 0.150 32.647 32.500 -0.006 0.000 0.729 277 K HN 0.045 nan 8.250 nan 0.000 0.446 278 T N 0.994 115.545 114.554 -0.006 0.000 2.857 278 T HA -0.079 4.271 4.350 0.000 0.000 0.266 278 T C 1.430 176.127 174.700 -0.005 0.000 1.048 278 T CA 1.027 63.124 62.100 -0.005 0.000 1.139 278 T CB -0.028 68.836 68.868 -0.006 0.000 0.874 278 T HN 0.278 nan 8.240 nan 0.000 0.455 279 E N 0.978 121.175 120.200 -0.005 0.000 2.106 279 E HA -0.007 4.343 4.350 0.000 0.000 0.192 279 E C 2.543 179.141 176.600 -0.004 0.000 0.984 279 E CA 0.850 57.247 56.400 -0.004 0.000 0.806 279 E CB -0.140 29.557 29.700 -0.004 0.000 0.750 279 E HN 0.478 nan 8.360 nan 0.000 0.458 280 A N 1.524 124.342 122.820 -0.004 0.000 1.898 280 A HA -0.194 4.126 4.320 0.000 0.000 0.216 280 A C 1.671 179.253 177.584 -0.003 0.000 1.181 280 A CA 1.530 53.565 52.037 -0.003 0.000 0.620 280 A CB -0.333 18.665 19.000 -0.003 0.000 0.819 280 A HN 0.070 nan 8.150 nan 0.000 0.442 281 D N -0.641 119.757 120.400 -0.003 0.000 2.190 281 D HA -0.142 4.498 4.640 0.000 0.000 0.200 281 D C 1.737 178.036 176.300 -0.003 0.000 0.992 281 D CA 1.223 55.221 54.000 -0.003 0.000 0.854 281 D CB -0.156 40.642 40.800 -0.003 0.000 0.936 281 D HN 0.396 nan 8.370 nan 0.000 0.462 282 L N 0.596 121.818 121.223 -0.003 0.000 2.084 282 L HA 0.021 4.361 4.340 0.000 0.000 0.202 282 L C 1.977 178.845 176.870 -0.002 0.000 1.074 282 L CA 1.582 56.420 54.840 -0.003 0.000 0.757 282 L CB -0.366 41.691 42.059 -0.003 0.000 0.918 282 L HN -0.218 nan 8.230 nan 0.000 0.444 283 K N -0.445 119.954 120.400 -0.002 0.000 2.160 283 K HA -0.266 4.054 4.320 0.000 0.000 0.206 283 K C 2.274 178.873 176.600 -0.001 0.000 1.047 283 K CA 1.790 58.076 56.287 -0.002 0.000 0.930 283 K CB -0.060 32.439 32.500 -0.001 0.000 0.720 283 K HN 0.291 nan 8.250 nan 0.000 0.450 284 K N -0.325 120.074 120.400 -0.002 0.000 2.044 284 K HA -0.046 4.274 4.320 0.000 0.000 0.204 284 K C 1.926 178.526 176.600 -0.002 0.000 1.049 284 K CA 1.031 57.318 56.287 -0.001 0.000 0.945 284 K CB -0.090 32.410 32.500 -0.001 0.000 0.724 284 K HN 0.156 nan 8.250 nan 0.000 0.440 285 A N 0.717 123.536 122.820 -0.002 0.000 2.070 285 A HA -0.088 4.232 4.320 0.000 0.000 0.220 285 A C 1.985 179.568 177.584 -0.002 0.000 1.159 285 A CA 1.084 53.120 52.037 -0.002 0.000 0.656 285 A CB -0.364 18.635 19.000 -0.002 0.000 0.800 285 A HN 0.223 nan 8.150 nan 0.000 0.453 286 V N 0.490 120.403 119.914 -0.002 0.000 3.380 286 V HA -0.059 4.061 4.120 0.000 0.000 0.268 286 V C -0.041 176.051 176.094 -0.003 0.000 1.168 286 V CA 1.057 63.356 62.300 -0.003 0.000 1.156 286 V CB -1.005 30.816 31.823 -0.003 0.000 0.785 286 V HN 0.704 nan 8.190 nan 0.000 0.487 287 N N 1.107 119.805 118.700 -0.002 0.000 2.800 287 N HA 0.514 5.254 4.740 0.000 0.000 0.240 287 N C -0.732 174.777 175.510 -0.002 0.000 1.096 287 N CA -0.259 52.789 53.050 -0.002 0.000 0.877 287 N CB 1.267 39.753 38.487 -0.001 0.000 1.138 287 N HN 0.242 nan 8.380 nan 0.000 0.509 288 E N 0.000 120.199 120.200 -0.002 0.000 2.725 288 E HA 0.000 4.350 4.350 0.000 0.000 0.291 288 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 288 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440