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 1zx4_1_B DATA FIRST_RESID 150 DATA SEQUENCE SIREIGLRLX RXKNDGXSQK DIAAKEGLSQ AKVTRALQAA SAPEELVALF DATA SEQUENCE PVQSELTFSD YKTLCAVGDE XGNKNLEFDQ LIQNISPEIN DILSINEXAE DATA SEQUENCE DEVKNKILRL ITKEASLLTD KGXXXKSVVT ELWKFEDKDR FARKRVKGRA DATA SEQUENCE FSYEFNRLSK ELQEELDRXI GHILRKSLD 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 0.000 174.621 174.600 0.036 0.000 1.055 150 S CA 0.000 58.230 58.200 0.050 0.000 1.107 150 S CB 0.000 63.240 63.200 0.067 0.000 0.593 151 I N 3.126 123.736 120.570 0.067 0.000 2.315 151 I HA 0.112 4.283 4.170 0.001 0.000 0.248 151 I C 2.210 178.272 176.117 -0.092 0.000 1.117 151 I CA 1.719 63.039 61.300 0.032 0.000 1.404 151 I CB -0.336 37.731 38.000 0.112 0.000 1.071 151 I HN 0.415 nan 8.210 nan 0.000 0.419 152 R N 0.781 121.160 120.500 -0.202 0.000 2.082 152 R HA -0.198 4.143 4.340 0.001 0.000 0.234 152 R C 2.148 178.342 176.300 -0.176 0.000 1.136 152 R CA 2.129 58.005 56.100 -0.373 0.000 0.935 152 R CB -0.448 29.535 30.300 -0.528 0.000 0.842 152 R HN 0.465 nan 8.270 nan 0.000 0.430 153 E N 0.630 120.774 120.200 -0.093 0.000 2.068 153 E HA -0.286 4.064 4.350 0.001 0.000 0.207 153 E C 2.172 178.743 176.600 -0.048 0.000 1.032 153 E CA 2.054 58.423 56.400 -0.052 0.000 0.839 153 E CB -0.537 29.152 29.700 -0.019 0.000 0.758 153 E HN 0.485 nan 8.360 nan 0.000 0.457 154 I N 1.424 121.971 120.570 -0.038 0.000 2.113 154 I HA -0.275 3.896 4.170 0.001 0.000 0.242 154 I C 2.693 178.786 176.117 -0.040 0.000 1.064 154 I CA 1.512 62.796 61.300 -0.026 0.000 1.320 154 I CB -1.202 36.792 38.000 -0.010 0.000 1.028 154 I HN 0.195 nan 8.210 nan 0.000 0.406 155 G N 1.773 110.531 108.800 -0.071 0.000 2.679 155 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 155 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 155 G C 1.436 176.296 174.900 -0.067 0.000 1.267 155 G CA 0.747 45.798 45.100 -0.082 0.000 0.799 155 G HN 0.154 nan 8.290 nan 0.000 0.606 156 L N 0.716 121.892 121.223 -0.080 0.000 2.103 156 L HA -0.120 4.221 4.340 0.001 0.000 0.215 156 L C 2.760 179.608 176.870 -0.037 0.000 1.080 156 L CA 1.470 56.276 54.840 -0.057 0.000 0.764 156 L CB -1.256 40.770 42.059 -0.056 0.000 0.890 156 L HN 0.265 nan 8.230 nan 0.000 0.435 157 R N -0.390 120.091 120.500 -0.032 0.000 2.061 157 R HA -0.051 4.289 4.340 0.001 0.000 0.230 157 R C 1.213 177.503 176.300 -0.018 0.000 1.140 157 R CA 0.373 56.461 56.100 -0.020 0.000 0.940 157 R CB -0.340 29.950 30.300 -0.016 0.000 0.839 157 R HN 0.224 nan 8.270 nan 0.000 0.429 163 N N 2.264 120.962 118.700 -0.004 0.000 2.515 163 N HA -0.047 4.694 4.740 0.001 0.000 0.185 163 N C 0.926 176.435 175.510 -0.002 0.000 1.109 163 N CA 0.768 53.817 53.050 -0.003 0.000 0.903 163 N CB 0.071 38.556 38.487 -0.003 0.000 0.969 163 N HN 0.169 nan 8.380 nan 0.000 0.450 164 D N 0.159 120.558 120.400 -0.002 0.000 2.312 164 D HA 0.057 4.697 4.640 0.001 0.000 0.211 164 D C 1.028 177.327 176.300 -0.001 0.000 0.964 164 D CA 0.783 54.782 54.000 -0.002 0.000 0.877 164 D CB 0.063 40.862 40.800 -0.002 0.000 0.924 164 D HN 0.277 nan 8.370 nan 0.000 0.515 168 Q N 1.869 121.672 119.800 0.004 0.000 2.096 168 Q HA -0.254 4.086 4.340 0.001 0.000 0.208 168 Q C 1.965 177.969 176.000 0.005 0.000 0.993 168 Q CA 2.095 57.902 55.803 0.005 0.000 0.862 168 Q CB -0.442 28.301 28.738 0.008 0.000 0.915 168 Q HN 0.850 nan 8.270 nan 0.000 0.416 169 K N 0.780 121.182 120.400 0.005 0.000 2.089 169 K HA -0.243 4.078 4.320 0.001 0.000 0.210 169 K C 1.314 177.916 176.600 0.003 0.000 1.048 169 K CA 2.012 58.301 56.287 0.004 0.000 0.926 169 K CB -0.021 32.481 32.500 0.003 0.000 0.714 169 K HN 0.179 nan 8.250 nan 0.000 0.448 170 D N 0.729 121.131 120.400 0.003 0.000 2.103 170 D HA -0.103 4.537 4.640 0.001 0.000 0.199 170 D C 2.080 178.381 176.300 0.002 0.000 0.978 170 D CA 1.273 55.274 54.000 0.002 0.000 0.829 170 D CB -0.191 40.610 40.800 0.001 0.000 0.981 170 D HN 0.366 nan 8.370 nan 0.000 0.464 171 I N 1.422 121.993 120.570 0.002 0.000 2.454 171 I HA -0.171 4.000 4.170 0.001 0.000 0.254 171 I C 2.206 178.325 176.117 0.003 0.000 1.156 171 I CA 0.644 61.946 61.300 0.002 0.000 1.433 171 I CB -0.273 37.728 38.000 0.002 0.000 1.082 171 I HN -0.112 nan 8.210 nan 0.000 0.432 172 A N 0.369 123.192 122.820 0.004 0.000 2.235 172 A HA 0.322 4.642 4.320 0.001 0.000 0.208 172 A C 2.157 179.743 177.584 0.004 0.000 1.172 172 A CA 1.215 53.255 52.037 0.005 0.000 0.786 172 A CB -0.359 18.645 19.000 0.006 0.000 0.804 172 A HN 0.436 nan 8.150 nan 0.000 0.479 173 A N -0.668 122.154 122.820 0.003 0.000 2.026 173 A HA 0.204 4.525 4.320 0.001 0.000 0.198 173 A C 1.574 179.159 177.584 0.002 0.000 1.390 173 A CA 0.216 52.255 52.037 0.002 0.000 0.915 173 A CB 0.073 19.074 19.000 0.002 0.000 0.974 173 A HN 0.176 nan 8.150 nan 0.000 0.477 174 K N 0.409 120.810 120.400 0.002 0.000 2.555 174 K HA 0.048 4.369 4.320 0.001 0.000 0.193 174 K C 0.128 176.729 176.600 0.002 0.000 1.032 174 K CA 0.829 57.117 56.287 0.001 0.000 1.004 174 K CB 0.148 32.648 32.500 0.001 0.000 0.804 174 K HN 0.429 nan 8.250 nan 0.000 0.496 175 E N -1.008 119.193 120.200 0.002 0.000 2.712 175 E HA 0.150 4.501 4.350 0.001 0.000 0.221 175 E C -0.015 176.587 176.600 0.004 0.000 0.943 175 E CA 0.230 56.631 56.400 0.003 0.000 1.259 175 E CB 0.887 30.589 29.700 0.003 0.000 1.167 175 E HN 0.251 nan 8.360 nan 0.000 0.569 176 G N 1.871 110.673 108.800 0.003 0.000 2.395 176 G HA2 -0.286 3.675 3.960 0.001 0.000 0.292 176 G HA3 -0.286 3.675 3.960 0.001 0.000 0.292 176 G C -0.221 174.682 174.900 0.004 0.000 0.953 176 G CA 0.780 45.882 45.100 0.003 0.000 1.207 176 G HN 0.201 nan 8.290 nan 0.000 0.503 177 L N 0.682 121.909 121.223 0.005 0.000 2.346 177 L HA 0.551 4.892 4.340 0.001 0.000 0.276 177 L C 1.143 178.017 176.870 0.007 0.000 1.006 177 L CA -0.714 54.131 54.840 0.008 0.000 0.817 177 L CB 1.936 44.001 42.059 0.010 0.000 1.272 177 L HN 0.469 nan 8.230 nan 0.000 0.421 178 S N 1.464 117.168 115.700 0.007 0.000 2.558 178 S HA -0.041 4.429 4.470 0.001 0.000 0.288 178 S C 0.725 175.329 174.600 0.007 0.000 1.318 178 S CA -0.152 58.051 58.200 0.004 0.000 1.056 178 S CB 1.159 64.360 63.200 0.001 0.000 0.853 178 S HN 0.811 nan 8.310 nan 0.000 0.505 179 Q N 2.341 122.144 119.800 0.005 0.000 2.170 179 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 179 Q C 2.312 178.318 176.000 0.011 0.000 0.976 179 Q CA 1.483 57.291 55.803 0.008 0.000 0.858 179 Q CB -0.628 28.113 28.738 0.005 0.000 0.907 179 Q HN 1.002 nan 8.270 nan 0.000 0.433 180 A N 1.086 123.909 122.820 0.005 0.000 1.865 180 A HA -0.273 4.047 4.320 0.001 0.000 0.217 180 A C 1.983 179.577 177.584 0.016 0.000 1.191 180 A CA 1.953 53.991 52.037 0.002 0.000 0.623 180 A CB -0.600 18.392 19.000 -0.014 0.000 0.826 180 A HN 0.278 nan 8.150 nan 0.000 0.444 181 K N -0.102 120.308 120.400 0.017 0.000 2.059 181 K HA -0.159 4.161 4.320 0.001 0.000 0.212 181 K C 1.668 178.301 176.600 0.056 0.000 1.050 181 K CA 2.167 58.476 56.287 0.037 0.000 0.927 181 K CB -0.793 31.724 32.500 0.027 0.000 0.714 181 K HN 0.261 nan 8.250 nan 0.000 0.447 182 V N 0.066 120.002 119.914 0.038 0.000 2.295 182 V HA -0.264 3.857 4.120 0.001 0.000 0.246 182 V C 2.195 178.318 176.094 0.048 0.000 1.049 182 V CA 2.366 64.687 62.300 0.034 0.000 1.024 182 V CB -1.032 30.803 31.823 0.020 0.000 0.648 182 V HN 0.420 nan 8.190 nan 0.000 0.447 183 T N 0.183 114.768 114.554 0.052 0.000 2.635 183 T HA -0.224 4.127 4.350 0.001 0.000 0.267 183 T C 2.077 176.853 174.700 0.126 0.000 1.040 183 T CA 1.928 64.068 62.100 0.067 0.000 1.156 183 T CB -0.272 68.631 68.868 0.058 0.000 0.863 183 T HN 0.476 nan 8.240 nan 0.000 0.430 184 R N 1.027 121.637 120.500 0.184 0.000 2.073 184 R HA 0.025 4.366 4.340 0.001 0.000 0.234 184 R C 2.834 179.311 176.300 0.294 0.000 1.134 184 R CA 1.323 57.688 56.100 0.441 0.000 0.952 184 R CB -0.685 29.862 30.300 0.412 0.000 0.850 184 R HN 0.382 nan 8.270 nan 0.000 0.433 185 A N 1.953 124.860 122.820 0.146 0.000 1.851 185 A HA -0.164 4.157 4.320 0.001 0.000 0.216 185 A C 2.332 179.890 177.584 -0.043 0.000 1.195 185 A CA 1.298 53.351 52.037 0.028 0.000 0.622 185 A CB -0.774 18.236 19.000 0.016 0.000 0.831 185 A HN 0.173 nan 8.150 nan 0.000 0.444 186 L N -0.614 120.604 121.223 -0.008 0.000 1.990 186 L HA -0.333 4.008 4.340 0.001 0.000 0.213 186 L C 3.029 179.866 176.870 -0.055 0.000 1.072 186 L CA 2.054 56.877 54.840 -0.030 0.000 0.755 186 L CB -0.792 41.266 42.059 -0.001 0.000 0.889 186 L HN 0.543 nan 8.230 nan 0.000 0.432 187 Q N -0.416 119.373 119.800 -0.018 0.000 2.112 187 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 187 Q C 2.381 178.265 176.000 -0.194 0.000 0.987 187 Q CA 1.739 57.513 55.803 -0.049 0.000 0.858 187 Q CB -0.404 28.371 28.738 0.061 0.000 0.905 187 Q HN 0.601 nan 8.270 nan 0.000 0.420 188 A N 1.562 124.175 122.820 -0.344 0.000 1.877 188 A HA -0.111 4.210 4.320 0.001 0.000 0.216 188 A C 2.396 179.710 177.584 -0.451 0.000 1.186 188 A CA 1.590 53.310 52.037 -0.528 0.000 0.620 188 A CB -0.944 17.665 19.000 -0.652 0.000 0.822 188 A HN 0.415 nan 8.150 nan 0.000 0.443 189 A N -0.212 122.421 122.820 -0.312 0.000 2.194 189 A HA -0.129 4.191 4.320 0.001 0.000 0.220 189 A C 2.365 179.846 177.584 -0.171 0.000 1.162 189 A CA 2.245 54.141 52.037 -0.235 0.000 0.674 189 A CB -0.786 18.128 19.000 -0.143 0.000 0.789 189 A HN 0.848 nan 8.150 nan 0.000 0.470 190 S N -0.023 115.586 115.700 -0.152 0.000 2.395 190 S HA 0.308 4.778 4.470 0.001 0.000 0.225 190 S C 1.248 175.812 174.600 -0.059 0.000 1.027 190 S CA 0.762 58.913 58.200 -0.082 0.000 0.965 190 S CB -0.752 62.417 63.200 -0.052 0.000 0.812 190 S HN 1.221 nan 8.310 nan 0.000 0.482 191 A N 2.903 125.673 122.820 -0.084 0.000 2.609 191 A HA 0.272 4.593 4.320 0.001 0.000 0.232 191 A C -2.262 175.321 177.584 -0.000 0.000 1.041 191 A CA -0.549 51.480 52.037 -0.015 0.000 0.753 191 A CB -0.849 18.178 19.000 0.046 0.000 0.966 191 A HN 0.441 nan 8.150 nan 0.000 0.510 192 P HA -0.044 nan 4.420 nan 0.000 0.255 192 P C 0.804 178.075 177.300 -0.050 0.000 1.173 192 P CA 0.226 63.313 63.100 -0.021 0.000 0.780 192 P CB 0.457 32.001 31.700 -0.260 0.000 0.758 193 E N 3.095 123.298 120.200 0.005 0.000 2.118 193 E HA -0.225 4.126 4.350 0.001 0.000 0.195 193 E C 0.935 177.519 176.600 -0.026 0.000 0.992 193 E CA 1.566 57.968 56.400 0.003 0.000 0.804 193 E CB 0.092 29.805 29.700 0.023 0.000 0.741 193 E HN 0.486 nan 8.360 nan 0.000 0.458 194 E N -0.266 119.893 120.200 -0.068 0.000 2.409 194 E HA -0.057 4.293 4.350 0.001 0.000 0.198 194 E C 1.818 178.291 176.600 -0.212 0.000 1.024 194 E CA 0.419 56.750 56.400 -0.114 0.000 0.861 194 E CB 0.083 29.745 29.700 -0.064 0.000 0.788 194 E HN 0.270 nan 8.360 nan 0.000 0.521 195 L N -1.022 120.061 121.223 -0.233 0.000 2.445 195 L HA 0.069 4.409 4.340 0.001 0.000 0.207 195 L C 1.991 178.881 176.870 0.034 0.000 1.053 195 L CA 0.179 54.914 54.840 -0.175 0.000 0.841 195 L CB -0.233 41.700 42.059 -0.211 0.000 1.074 195 L HN 0.013 nan 8.230 nan 0.000 0.479 196 V N 1.162 121.141 119.914 0.109 0.000 2.469 196 V HA -0.250 3.871 4.120 0.001 0.000 0.251 196 V C 2.341 178.576 176.094 0.235 0.000 1.064 196 V CA 1.893 64.349 62.300 0.261 0.000 1.066 196 V CB -0.799 31.143 31.823 0.199 0.000 0.667 196 V HN 0.469 nan 8.190 nan 0.000 0.461 197 A N -1.203 121.669 122.820 0.086 0.000 2.327 197 A HA 0.269 4.590 4.320 0.001 0.000 0.228 197 A C 1.788 179.358 177.584 -0.022 0.000 1.275 197 A CA 0.270 52.336 52.037 0.048 0.000 0.875 197 A CB -0.347 18.662 19.000 0.017 0.000 0.925 197 A HN 0.528 nan 8.150 nan 0.000 0.493 198 L N -1.457 119.698 121.223 -0.113 0.000 2.567 198 L HA 0.237 4.577 4.340 0.001 0.000 0.225 198 L C -0.415 176.208 176.870 -0.412 0.000 1.119 198 L CA 0.029 54.684 54.840 -0.308 0.000 0.871 198 L CB 0.041 41.807 42.059 -0.489 0.000 1.036 198 L HN 0.380 nan 8.230 nan 0.000 0.459 199 F N 0.090 120.019 119.950 -0.035 0.000 2.391 199 F HA 0.285 4.812 4.527 0.001 0.000 0.359 199 F C -1.323 174.463 175.800 -0.022 0.000 1.122 199 F CA -2.016 55.964 58.000 -0.034 0.000 1.120 199 F CB 0.614 39.586 39.000 -0.046 0.000 1.142 199 F HN -0.212 nan 8.300 nan 0.000 0.483 200 P HA -0.138 nan 4.420 nan 0.000 0.219 200 P C -0.020 177.326 177.300 0.078 0.000 1.146 200 P CA 1.112 64.255 63.100 0.071 0.000 0.808 200 P CB 0.193 31.919 31.700 0.043 0.000 0.779 201 V N 0.419 120.392 119.914 0.099 0.000 2.313 201 V HA 0.139 4.260 4.120 0.001 0.000 0.262 201 V C 1.106 177.222 176.094 0.037 0.000 1.011 201 V CA -0.278 62.055 62.300 0.055 0.000 0.858 201 V CB 0.491 32.333 31.823 0.030 0.000 1.104 201 V HN -0.011 nan 8.190 nan 0.000 0.456 202 Q N 0.738 120.573 119.800 0.058 0.000 2.308 202 Q HA -0.164 4.176 4.340 0.001 0.000 0.209 202 Q C 2.104 178.100 176.000 -0.006 0.000 0.985 202 Q CA 1.727 57.550 55.803 0.034 0.000 0.881 202 Q CB -0.032 28.765 28.738 0.099 0.000 0.917 202 Q HN 0.768 nan 8.270 nan 0.000 0.443 203 S N 0.929 116.632 115.700 0.005 0.000 2.440 203 S HA -0.173 4.298 4.470 0.001 0.000 0.238 203 S C 1.411 175.987 174.600 -0.041 0.000 1.010 203 S CA 1.107 59.307 58.200 0.000 0.000 0.972 203 S CB -0.055 63.148 63.200 0.006 0.000 0.774 203 S HN 0.385 nan 8.310 nan 0.000 0.501 204 E N 0.075 120.226 120.200 -0.083 0.000 2.474 204 E HA 0.177 4.527 4.350 0.001 0.000 0.194 204 E C -0.376 176.086 176.600 -0.229 0.000 1.041 204 E CA -0.181 56.145 56.400 -0.123 0.000 0.874 204 E CB 0.108 29.753 29.700 -0.093 0.000 0.914 204 E HN 0.419 nan 8.360 nan 0.000 0.498 205 L N 1.023 122.022 121.223 -0.373 0.000 2.416 205 L HA 0.085 4.426 4.340 0.001 0.000 0.272 205 L C 0.756 177.338 176.870 -0.480 0.000 1.161 205 L CA 0.108 54.577 54.840 -0.618 0.000 0.845 205 L CB 1.013 42.438 42.059 -1.056 0.000 1.119 205 L HN -0.095 nan 8.230 nan 0.000 0.464 206 T N 1.169 115.503 114.554 -0.366 0.000 2.814 206 T HA 0.120 4.470 4.350 0.001 0.000 0.284 206 T C 0.752 175.390 174.700 -0.104 0.000 0.998 206 T CA -0.319 61.691 62.100 -0.150 0.000 0.935 206 T CB 0.659 69.487 68.868 -0.067 0.000 1.167 206 T HN 0.434 nan 8.240 nan 0.000 0.545 207 F N 1.165 121.094 119.950 -0.035 0.000 2.039 207 F HA -0.063 4.465 4.527 0.001 0.000 0.294 207 F C 2.881 178.693 175.800 0.020 0.000 1.130 207 F CA 2.154 60.198 58.000 0.074 0.000 1.189 207 F CB -0.904 38.131 39.000 0.058 0.000 0.983 207 F HN 0.539 nan 8.300 nan 0.000 0.471 208 S N 0.018 115.946 115.700 0.379 0.000 2.428 208 S HA -0.265 4.206 4.470 0.001 0.000 0.240 208 S C 1.779 176.406 174.600 0.046 0.000 1.036 208 S CA 2.002 60.328 58.200 0.210 0.000 1.009 208 S CB -0.780 62.483 63.200 0.105 0.000 0.803 208 S HN 0.536 nan 8.310 nan 0.000 0.486 209 D N -0.272 120.078 120.400 -0.084 0.000 2.085 209 D HA -0.056 4.585 4.640 0.001 0.000 0.199 209 D C 1.772 177.965 176.300 -0.179 0.000 0.981 209 D CA 1.359 55.235 54.000 -0.207 0.000 0.834 209 D CB -0.676 39.866 40.800 -0.429 0.000 0.992 209 D HN 0.475 nan 8.370 nan 0.000 0.457 210 Y N 1.427 121.628 120.300 -0.165 0.000 2.081 210 Y HA -0.223 4.328 4.550 0.001 0.000 0.280 210 Y C 2.519 178.320 175.900 -0.166 0.000 1.163 210 Y CA 1.104 59.082 58.100 -0.204 0.000 1.135 210 Y CB -0.744 37.515 38.460 -0.335 0.000 0.970 210 Y HN -0.112 nan 8.280 nan 0.000 0.498 211 K N -0.035 120.359 120.400 -0.010 0.000 2.034 211 K HA -0.225 4.095 4.320 0.001 0.000 0.214 211 K C 2.130 178.763 176.600 0.054 0.000 1.051 211 K CA 2.282 58.594 56.287 0.041 0.000 0.931 211 K CB -0.625 31.997 32.500 0.204 0.000 0.715 211 K HN 0.449 nan 8.250 nan 0.000 0.446 212 T N -1.522 113.058 114.554 0.042 0.000 3.113 212 T HA 0.051 4.401 4.350 0.001 0.000 0.256 212 T C 1.666 176.388 174.700 0.036 0.000 1.131 212 T CA 0.427 62.549 62.100 0.037 0.000 1.074 212 T CB -0.111 68.773 68.868 0.027 0.000 0.944 212 T HN 0.173 nan 8.240 nan 0.000 0.516 213 L N -0.057 121.188 121.223 0.037 0.000 2.127 213 L HA 0.083 4.423 4.340 0.001 0.000 0.203 213 L C 3.025 179.922 176.870 0.045 0.000 1.080 213 L CA 0.522 55.390 54.840 0.045 0.000 0.768 213 L CB -0.653 41.450 42.059 0.073 0.000 0.924 213 L HN 0.357 nan 8.230 nan 0.000 0.444 214 C N -0.017 119.312 119.300 0.048 0.000 2.401 214 C HA -0.255 4.206 4.460 0.001 0.000 0.276 214 C C 3.100 178.126 174.990 0.060 0.000 1.233 214 C CA 0.998 60.045 59.018 0.049 0.000 1.753 214 C CB -0.961 26.799 27.740 0.033 0.000 2.029 214 C HN 0.631 nan 8.230 nan 0.000 0.478 215 A N -0.049 122.803 122.820 0.054 0.000 1.835 215 A HA -0.120 4.200 4.320 0.001 0.000 0.215 215 A C 2.303 179.923 177.584 0.061 0.000 1.199 215 A CA 2.257 54.326 52.037 0.053 0.000 0.615 215 A CB -1.085 17.943 19.000 0.046 0.000 0.838 215 A HN 0.317 nan 8.150 nan 0.000 0.444 216 V N 0.233 120.181 119.914 0.057 0.000 2.250 216 V HA -0.300 3.821 4.120 0.001 0.000 0.250 216 V C 2.838 178.999 176.094 0.111 0.000 1.060 216 V CA 2.328 64.667 62.300 0.065 0.000 1.030 216 V CB -1.655 30.195 31.823 0.044 0.000 0.643 216 V HN 0.689 nan 8.190 nan 0.000 0.445 217 G N -0.490 108.386 108.800 0.127 0.000 2.513 217 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 217 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 217 G C 1.156 176.179 174.900 0.205 0.000 1.160 217 G CA 1.344 46.599 45.100 0.257 0.000 0.767 217 G HN 0.534 nan 8.290 nan 0.000 0.571 218 D N 0.600 121.072 120.400 0.120 0.000 2.127 218 D HA -0.042 4.599 4.640 0.001 0.000 0.206 218 D C 1.569 177.906 176.300 0.062 0.000 0.989 218 D CA 0.904 54.949 54.000 0.075 0.000 0.877 218 D CB -0.856 39.977 40.800 0.055 0.000 1.042 218 D HN 0.550 nan 8.370 nan 0.000 0.455 222 N N -1.278 117.315 118.700 -0.180 0.000 3.102 222 N HA -0.106 4.634 4.740 0.001 0.000 0.228 222 N C -0.330 174.860 175.510 -0.533 0.000 0.990 222 N CA 0.869 53.762 53.050 -0.263 0.000 0.969 222 N CB -0.488 37.979 38.487 -0.033 0.000 1.081 222 N HN 0.420 nan 8.380 nan 0.000 0.541 223 K N 0.808 120.860 120.400 -0.580 0.000 2.182 223 K HA 0.457 4.778 4.320 0.001 0.000 0.262 223 K C 0.871 177.080 176.600 -0.652 0.000 0.957 223 K CA -0.513 55.485 56.287 -0.482 0.000 0.842 223 K CB 0.527 32.884 32.500 -0.238 0.000 1.099 223 K HN 0.207 nan 8.250 nan 0.000 0.438 224 N N 2.997 121.447 118.700 -0.417 0.000 2.161 224 N HA -0.306 4.435 4.740 0.001 0.000 0.199 224 N C 1.109 176.553 175.510 -0.109 0.000 0.990 224 N CA 1.731 54.680 53.050 -0.168 0.000 0.902 224 N CB -0.394 38.082 38.487 -0.019 0.000 1.074 224 N HN 0.409 nan 8.380 nan 0.000 0.556 225 L N 0.887 122.047 121.223 -0.104 0.000 2.351 225 L HA -0.158 4.183 4.340 0.001 0.000 0.220 225 L C 1.617 178.455 176.870 -0.052 0.000 1.127 225 L CA 1.335 56.140 54.840 -0.058 0.000 0.786 225 L CB -0.473 41.561 42.059 -0.042 0.000 0.914 225 L HN 0.348 nan 8.230 nan 0.000 0.443 226 E N -1.355 118.776 120.200 -0.116 0.000 2.415 226 E HA -0.035 4.316 4.350 0.001 0.000 0.197 226 E C 1.870 178.539 176.600 0.115 0.000 1.007 226 E CA 0.086 56.460 56.400 -0.044 0.000 0.890 226 E CB 0.184 29.825 29.700 -0.098 0.000 0.891 226 E HN 0.263 nan 8.360 nan 0.000 0.496 227 F N 2.164 122.104 119.950 -0.016 0.000 2.074 227 F HA -0.099 4.429 4.527 0.001 0.000 0.293 227 F C 1.764 177.549 175.800 -0.025 0.000 1.116 227 F CA 1.051 59.041 58.000 -0.017 0.000 1.212 227 F CB -0.918 38.075 39.000 -0.012 0.000 0.998 227 F HN -0.062 nan 8.300 nan 0.000 0.471 228 D N -0.288 120.231 120.400 0.197 0.000 2.172 228 D HA -0.200 4.441 4.640 0.001 0.000 0.196 228 D C 2.151 178.480 176.300 0.049 0.000 0.999 228 D CA 1.092 55.140 54.000 0.081 0.000 0.856 228 D CB -0.444 40.378 40.800 0.037 0.000 0.934 228 D HN 0.127 nan 8.370 nan 0.000 0.453 229 Q N 0.016 119.847 119.800 0.052 0.000 2.124 229 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 229 Q C 2.220 178.239 176.000 0.033 0.000 0.977 229 Q CA 0.728 56.548 55.803 0.028 0.000 0.850 229 Q CB -0.398 28.352 28.738 0.019 0.000 0.901 229 Q HN 0.466 nan 8.270 nan 0.000 0.429 230 L N -0.869 120.390 121.223 0.060 0.000 2.049 230 L HA -0.022 4.319 4.340 0.001 0.000 0.203 230 L C 2.150 179.021 176.870 0.002 0.000 1.074 230 L CA 0.836 55.696 54.840 0.034 0.000 0.749 230 L CB -0.337 41.754 42.059 0.054 0.000 0.907 230 L HN 0.102 nan 8.230 nan 0.000 0.439 231 I N -0.006 120.565 120.570 0.002 0.000 2.479 231 I HA -0.356 3.815 4.170 0.001 0.000 0.258 231 I C 2.386 178.486 176.117 -0.029 0.000 1.165 231 I CA 1.413 62.694 61.300 -0.032 0.000 1.422 231 I CB -0.218 37.766 38.000 -0.027 0.000 1.087 231 I HN 0.569 nan 8.210 nan 0.000 0.441 232 Q N -0.166 119.627 119.800 -0.012 0.000 2.259 232 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 232 Q C 1.822 177.813 176.000 -0.016 0.000 0.938 232 Q CA 0.536 56.330 55.803 -0.014 0.000 0.872 232 Q CB 0.197 28.932 28.738 -0.005 0.000 0.971 232 Q HN 0.432 nan 8.270 nan 0.000 0.494 233 N N 1.004 119.697 118.700 -0.012 0.000 2.272 233 N HA -0.149 4.592 4.740 0.001 0.000 0.185 233 N C 1.460 176.954 175.510 -0.028 0.000 1.014 233 N CA 1.153 54.194 53.050 -0.016 0.000 0.870 233 N CB 0.021 38.502 38.487 -0.011 0.000 0.975 233 N HN 0.406 nan 8.380 nan 0.000 0.433 234 I N -3.294 117.254 120.570 -0.037 0.000 4.181 234 I HA 0.269 4.440 4.170 0.001 0.000 0.331 234 I C 1.570 177.654 176.117 -0.055 0.000 1.312 234 I CA 0.430 61.702 61.300 -0.048 0.000 1.146 234 I CB -0.726 37.240 38.000 -0.058 0.000 1.074 234 I HN -0.119 nan 8.210 nan 0.000 0.402 235 S N 2.736 118.404 115.700 -0.053 0.000 2.413 235 S HA -0.097 4.374 4.470 0.001 0.000 0.237 235 S C -0.342 174.230 174.600 -0.046 0.000 1.044 235 S CA 2.265 60.432 58.200 -0.054 0.000 1.024 235 S CB -0.981 62.193 63.200 -0.043 0.000 0.829 235 S HN 0.372 nan 8.310 nan 0.000 0.475 236 P HA -0.008 nan 4.420 nan 0.000 0.214 236 P C 0.871 178.149 177.300 -0.036 0.000 1.162 236 P CA 1.191 64.271 63.100 -0.033 0.000 0.874 236 P CB -0.131 31.552 31.700 -0.029 0.000 0.784 237 E N -1.105 119.071 120.200 -0.040 0.000 2.515 237 E HA -0.055 4.295 4.350 0.001 0.000 0.201 237 E C 1.599 178.170 176.600 -0.049 0.000 1.071 237 E CA 0.576 56.952 56.400 -0.040 0.000 0.880 237 E CB -0.612 29.065 29.700 -0.039 0.000 0.828 237 E HN 0.327 nan 8.360 nan 0.000 0.540 238 I N -0.371 120.164 120.570 -0.060 0.000 3.172 238 I HA -0.038 4.132 4.170 0.001 0.000 0.278 238 I C 1.262 177.343 176.117 -0.059 0.000 1.174 238 I CA 0.339 61.592 61.300 -0.077 0.000 1.445 238 I CB 0.112 38.045 38.000 -0.112 0.000 1.175 238 I HN 0.019 nan 8.210 nan 0.000 0.447 239 N N 0.734 119.405 118.700 -0.048 0.000 2.416 239 N HA -0.145 4.596 4.740 0.001 0.000 0.177 239 N C 1.276 176.770 175.510 -0.028 0.000 1.036 239 N CA 0.684 53.713 53.050 -0.036 0.000 0.901 239 N CB 0.130 38.599 38.487 -0.031 0.000 0.976 239 N HN 0.306 nan 8.380 nan 0.000 0.444 240 D N 0.779 121.161 120.400 -0.030 0.000 2.087 240 D HA -0.042 4.599 4.640 0.001 0.000 0.203 240 D C 1.657 177.944 176.300 -0.022 0.000 0.976 240 D CA 1.029 55.015 54.000 -0.024 0.000 0.865 240 D CB -0.116 40.668 40.800 -0.026 0.000 1.005 240 D HN 0.057 nan 8.370 nan 0.000 0.449 241 I N 0.487 121.043 120.570 -0.025 0.000 2.367 241 I HA -0.243 3.928 4.170 0.001 0.000 0.256 241 I C 1.856 177.965 176.117 -0.014 0.000 1.132 241 I CA 0.700 61.988 61.300 -0.019 0.000 1.397 241 I CB -0.323 37.665 38.000 -0.021 0.000 1.074 241 I HN 0.304 nan 8.210 nan 0.000 0.435 242 L N 0.309 121.520 121.223 -0.019 0.000 2.650 242 L HA -0.036 4.304 4.340 0.001 0.000 0.235 242 L C 2.244 179.108 176.870 -0.010 0.000 1.149 242 L CA 0.742 55.573 54.840 -0.014 0.000 0.887 242 L CB -0.446 41.601 42.059 -0.019 0.000 1.021 242 L HN 0.398 nan 8.230 nan 0.000 0.441 243 S N -1.508 114.186 115.700 -0.011 0.000 2.527 243 S HA 0.133 4.603 4.470 0.001 0.000 0.227 243 S C 0.946 175.542 174.600 -0.007 0.000 1.059 243 S CA -0.375 57.819 58.200 -0.009 0.000 0.919 243 S CB 0.170 63.364 63.200 -0.010 0.000 0.805 243 S HN 0.133 nan 8.310 nan 0.000 0.500 244 I N 3.219 123.785 120.570 -0.007 0.000 2.880 244 I HA -0.023 4.148 4.170 0.001 0.000 0.296 244 I C 1.215 177.331 176.117 -0.003 0.000 1.220 244 I CA 0.189 61.486 61.300 -0.005 0.000 1.435 244 I CB 0.412 38.409 38.000 -0.005 0.000 1.339 244 I HN 0.336 nan 8.210 nan 0.000 0.583 245 N N 4.078 122.777 118.700 -0.003 0.000 2.482 245 N HA -0.021 4.719 4.740 0.001 0.000 0.179 245 N C 0.671 176.180 175.510 -0.001 0.000 1.039 245 N CA 0.097 53.147 53.050 -0.001 0.000 0.884 245 N CB 0.311 38.797 38.487 -0.002 0.000 1.113 245 N HN 0.639 nan 8.380 nan 0.000 0.440 249 E N 0.879 121.081 120.200 0.004 0.000 2.097 249 E HA -0.232 4.119 4.350 0.001 0.000 0.196 249 E C 1.529 178.132 176.600 0.005 0.000 1.000 249 E CA 2.539 58.943 56.400 0.008 0.000 0.804 249 E CB -0.099 29.604 29.700 0.005 0.000 0.740 249 E HN 0.706 nan 8.360 nan 0.000 0.454 250 D N -0.518 119.878 120.400 -0.007 0.000 2.178 250 D HA -0.186 4.455 4.640 0.001 0.000 0.202 250 D C 1.615 177.911 176.300 -0.006 0.000 0.974 250 D CA 0.953 54.943 54.000 -0.018 0.000 0.841 250 D CB -0.230 40.555 40.800 -0.025 0.000 0.953 250 D HN 0.088 nan 8.370 nan 0.000 0.478 251 E N 0.897 121.098 120.200 0.001 0.000 2.204 251 E HA -0.088 4.262 4.350 0.001 0.000 0.194 251 E C 2.200 178.812 176.600 0.019 0.000 0.989 251 E CA 0.406 56.810 56.400 0.006 0.000 0.824 251 E CB -0.208 29.494 29.700 0.004 0.000 0.756 251 E HN 0.233 nan 8.360 nan 0.000 0.477 252 V N 1.673 121.603 119.914 0.027 0.000 2.216 252 V HA -0.338 3.783 4.120 0.001 0.000 0.243 252 V C 2.378 178.531 176.094 0.098 0.000 1.044 252 V CA 2.580 64.909 62.300 0.049 0.000 0.995 252 V CB -0.949 30.905 31.823 0.051 0.000 0.633 252 V HN 0.408 nan 8.190 nan 0.000 0.446 253 K N 1.099 121.569 120.400 0.116 0.000 2.059 253 K HA -0.299 4.021 4.320 0.001 0.000 0.212 253 K C 1.803 178.492 176.600 0.147 0.000 1.050 253 K CA 2.607 59.006 56.287 0.186 0.000 0.927 253 K CB -0.722 31.727 32.500 -0.084 0.000 0.714 253 K HN 0.423 nan 8.250 nan 0.000 0.447 254 N N 0.327 119.055 118.700 0.046 0.000 2.104 254 N HA -0.116 4.625 4.740 0.001 0.000 0.190 254 N C 1.484 177.028 175.510 0.057 0.000 1.024 254 N CA 1.492 54.562 53.050 0.033 0.000 0.853 254 N CB 0.027 38.517 38.487 0.005 0.000 1.008 254 N HN 0.173 nan 8.380 nan 0.000 0.424 255 K N 0.594 121.026 120.400 0.054 0.000 2.057 255 K HA 0.031 4.351 4.320 0.001 0.000 0.206 255 K C 1.986 178.611 176.600 0.041 0.000 1.050 255 K CA 0.778 57.086 56.287 0.035 0.000 0.935 255 K CB -0.555 31.956 32.500 0.018 0.000 0.715 255 K HN 0.312 nan 8.250 nan 0.000 0.439 256 I N 0.863 121.476 120.570 0.071 0.000 2.179 256 I HA -0.257 3.913 4.170 0.001 0.000 0.242 256 I C 2.449 178.604 176.117 0.064 0.000 1.088 256 I CA 0.876 62.180 61.300 0.006 0.000 1.357 256 I CB -0.253 37.692 38.000 -0.092 0.000 1.051 256 I HN 0.050 nan 8.210 nan 0.000 0.409 257 L N 0.607 122.000 121.223 0.282 0.000 2.012 257 L HA -0.256 4.085 4.340 0.001 0.000 0.210 257 L C 2.862 179.789 176.870 0.095 0.000 1.073 257 L CA 1.603 56.598 54.840 0.259 0.000 0.748 257 L CB -0.313 41.855 42.059 0.181 0.000 0.891 257 L HN 0.181 nan 8.230 nan 0.000 0.431 258 R N -0.632 119.904 120.500 0.060 0.000 2.127 258 R HA -0.186 4.155 4.340 0.001 0.000 0.238 258 R C 2.215 178.522 176.300 0.011 0.000 1.134 258 R CA 1.161 57.278 56.100 0.027 0.000 0.975 258 R CB -0.254 30.057 30.300 0.018 0.000 0.865 258 R HN 0.402 nan 8.270 nan 0.000 0.447 259 L N 0.382 121.605 121.223 0.000 0.000 1.961 259 L HA -0.220 4.121 4.340 0.001 0.000 0.210 259 L C 2.317 179.173 176.870 -0.024 0.000 1.072 259 L CA 1.488 56.315 54.840 -0.023 0.000 0.749 259 L CB -0.405 41.624 42.059 -0.049 0.000 0.889 259 L HN 0.207 nan 8.230 nan 0.000 0.432 260 I N -0.079 120.471 120.570 -0.034 0.000 2.381 260 I HA -0.354 3.817 4.170 0.001 0.000 0.255 260 I C 2.468 178.583 176.117 -0.004 0.000 1.140 260 I CA 1.964 63.245 61.300 -0.033 0.000 1.404 260 I CB -0.570 37.408 38.000 -0.037 0.000 1.075 260 I HN 0.533 nan 8.210 nan 0.000 0.433 261 T N -1.718 112.842 114.554 0.010 0.000 3.014 261 T HA -0.081 4.269 4.350 0.001 0.000 0.263 261 T C 1.693 176.398 174.700 0.008 0.000 1.078 261 T CA 0.729 62.838 62.100 0.015 0.000 1.135 261 T CB -0.027 68.853 68.868 0.020 0.000 0.895 261 T HN 0.165 nan 8.240 nan 0.000 0.480 262 K N 1.892 122.293 120.400 0.001 0.000 1.978 262 K HA -0.138 4.182 4.320 0.001 0.000 0.214 262 K C 2.293 178.891 176.600 -0.002 0.000 1.049 262 K CA 1.693 57.979 56.287 -0.002 0.000 0.939 262 K CB -0.637 31.858 32.500 -0.009 0.000 0.721 262 K HN 0.149 nan 8.250 nan 0.000 0.441 263 E N 0.541 120.738 120.200 -0.005 0.000 2.068 263 E HA -0.286 4.064 4.350 0.001 0.000 0.207 263 E C 2.061 178.666 176.600 0.010 0.000 1.032 263 E CA 1.762 58.161 56.400 -0.001 0.000 0.839 263 E CB -0.923 28.777 29.700 -0.001 0.000 0.758 263 E HN 0.484 nan 8.360 nan 0.000 0.457 264 A N 0.965 123.796 122.820 0.018 0.000 1.896 264 A HA -0.300 4.021 4.320 0.001 0.000 0.220 264 A C 2.477 180.072 177.584 0.019 0.000 1.206 264 A CA 2.829 54.884 52.037 0.030 0.000 0.647 264 A CB -1.048 17.974 19.000 0.036 0.000 0.828 264 A HN 0.305 nan 8.150 nan 0.000 0.455 265 S N -0.547 115.160 115.700 0.012 0.000 2.359 265 S HA -0.158 4.313 4.470 0.001 0.000 0.224 265 S C 2.000 176.600 174.600 0.001 0.000 1.035 265 S CA 1.763 59.967 58.200 0.007 0.000 1.018 265 S CB -0.629 62.575 63.200 0.005 0.000 0.876 265 S HN 0.726 nan 8.310 nan 0.000 0.448 266 L N -0.624 120.598 121.223 -0.002 0.000 2.127 266 L HA 0.226 4.567 4.340 0.001 0.000 0.203 266 L C 2.181 179.044 176.870 -0.011 0.000 1.080 266 L CA 1.044 55.879 54.840 -0.009 0.000 0.768 266 L CB -0.801 41.251 42.059 -0.012 0.000 0.924 266 L HN 0.214 nan 8.230 nan 0.000 0.444 267 L N 1.211 122.430 121.223 -0.007 0.000 2.261 267 L HA -0.116 4.225 4.340 0.001 0.000 0.216 267 L C 2.370 179.233 176.870 -0.011 0.000 1.114 267 L CA 1.799 56.634 54.840 -0.008 0.000 0.777 267 L CB -0.932 41.128 42.059 0.003 0.000 0.910 267 L HN 0.625 nan 8.230 nan 0.000 0.440 268 T N -6.359 108.192 114.554 -0.005 0.000 3.105 268 T HA 0.017 4.368 4.350 0.001 0.000 0.253 268 T C 1.069 175.762 174.700 -0.011 0.000 1.047 268 T CA 0.145 62.241 62.100 -0.006 0.000 0.944 268 T CB 0.317 69.188 68.868 0.005 0.000 1.016 268 T HN 0.124 nan 8.240 nan 0.000 0.544 269 D N 2.104 122.495 120.400 -0.015 0.000 2.201 269 D HA 0.060 4.701 4.640 0.001 0.000 0.209 269 D C 1.584 177.867 176.300 -0.028 0.000 0.961 269 D CA 0.648 54.638 54.000 -0.017 0.000 0.861 269 D CB 0.113 40.905 40.800 -0.014 0.000 0.997 269 D HN 0.371 nan 8.370 nan 0.000 0.486 270 K N 0.294 120.672 120.400 -0.036 0.000 2.589 270 K HA 0.271 4.591 4.320 0.001 0.000 0.204 270 K C 0.910 177.473 176.600 -0.061 0.000 1.029 270 K CA -0.210 56.043 56.287 -0.056 0.000 1.177 270 K CB 0.734 33.194 32.500 -0.067 0.000 0.902 270 K HN 0.046 nan 8.250 nan 0.000 0.501 276 S N 0.396 116.076 115.700 -0.034 0.000 2.600 276 S HA 0.467 4.937 4.470 0.001 0.000 0.265 276 S C -0.253 174.328 174.600 -0.033 0.000 1.325 276 S CA -0.598 57.579 58.200 -0.039 0.000 1.002 276 S CB 1.147 64.320 63.200 -0.045 0.000 0.921 276 S HN 0.282 nan 8.310 nan 0.000 0.554 277 V N 1.465 121.358 119.914 -0.035 0.000 2.525 277 V HA 0.507 4.627 4.120 0.001 0.000 0.299 277 V C -0.822 175.250 176.094 -0.036 0.000 1.034 277 V CA -0.722 61.563 62.300 -0.025 0.000 0.863 277 V CB 1.591 33.407 31.823 -0.011 0.000 0.999 277 V HN 0.824 nan 8.190 nan 0.000 0.423 278 V N 3.941 123.832 119.914 -0.038 0.000 2.407 278 V HA 0.547 4.668 4.120 0.001 0.000 0.291 278 V C 0.261 176.334 176.094 -0.035 0.000 1.018 278 V CA -0.447 61.823 62.300 -0.050 0.000 0.842 278 V CB 2.101 33.878 31.823 -0.075 0.000 0.996 278 V HN 1.004 nan 8.190 nan 0.000 0.426 279 T N 1.068 115.609 114.554 -0.022 0.000 2.902 279 T HA 0.579 4.930 4.350 0.001 0.000 0.283 279 T C -0.278 174.426 174.700 0.006 0.000 1.009 279 T CA -0.833 61.264 62.100 -0.006 0.000 1.051 279 T CB 1.579 70.451 68.868 0.008 0.000 0.999 279 T HN 0.646 nan 8.240 nan 0.000 0.474 280 E N 2.057 122.258 120.200 0.003 0.000 2.003 280 E HA 0.182 4.533 4.350 0.001 0.000 0.279 280 E C 0.832 177.460 176.600 0.047 0.000 1.132 280 E CA -0.287 56.124 56.400 0.018 0.000 0.888 280 E CB 0.767 30.459 29.700 -0.013 0.000 1.056 280 E HN 0.543 nan 8.360 nan 0.000 0.399 281 L N 3.181 124.478 121.223 0.122 0.000 2.265 281 L HA -0.033 4.308 4.340 0.001 0.000 0.215 281 L C 0.175 177.192 176.870 0.244 0.000 1.117 281 L CA 0.952 55.911 54.840 0.199 0.000 0.782 281 L CB 0.210 42.453 42.059 0.307 0.000 0.914 281 L HN 0.632 nan 8.230 nan 0.000 0.441 282 W N -0.659 120.584 121.300 -0.096 0.000 3.499 282 W HA 0.211 4.871 4.660 0.001 0.000 0.288 282 W C -1.524 174.728 176.519 -0.446 0.000 1.258 282 W CA -1.097 56.082 57.345 -0.277 0.000 1.203 282 W CB 1.148 30.374 29.460 -0.390 0.000 1.325 282 W HN -0.394 nan 8.180 nan 0.000 0.564 283 K N 3.777 124.004 120.400 -0.289 0.000 2.339 283 K HA 0.498 4.819 4.320 0.001 0.000 0.264 283 K C -1.235 175.392 176.600 0.045 0.000 0.986 283 K CA -0.411 55.802 56.287 -0.123 0.000 0.866 283 K CB 0.792 33.225 32.500 -0.112 0.000 1.103 283 K HN 0.107 nan 8.250 nan 0.000 0.441 284 F N 2.093 122.246 119.950 0.338 0.000 2.436 284 F HA 0.192 4.720 4.527 0.001 0.000 0.340 284 F C 1.499 177.399 175.800 0.168 0.000 1.113 284 F CA -0.998 57.157 58.000 0.257 0.000 1.022 284 F CB 1.528 40.644 39.000 0.193 0.000 1.128 284 F HN 0.579 nan 8.300 nan 0.000 0.466 285 E N 0.943 121.334 120.200 0.318 0.000 2.396 285 E HA -0.218 4.132 4.350 0.001 0.000 0.200 285 E C -0.194 176.508 176.600 0.169 0.000 1.023 285 E CA 0.559 57.076 56.400 0.194 0.000 0.857 285 E CB -0.014 29.774 29.700 0.146 0.000 0.775 285 E HN 0.611 nan 8.360 nan 0.000 0.525 286 D N 0.854 121.373 120.400 0.198 0.000 2.351 286 D HA -0.035 4.605 4.640 0.001 0.000 0.251 286 D C 0.818 177.214 176.300 0.159 0.000 1.137 286 D CA -0.061 54.025 54.000 0.144 0.000 0.879 286 D CB 1.022 41.883 40.800 0.102 0.000 1.181 286 D HN -0.202 nan 8.370 nan 0.000 0.448 287 K N 2.272 122.742 120.400 0.118 0.000 2.589 287 K HA -0.169 4.152 4.320 0.001 0.000 0.195 287 K C -0.344 176.341 176.600 0.141 0.000 1.040 287 K CA 0.901 57.257 56.287 0.114 0.000 0.950 287 K CB 0.080 32.628 32.500 0.080 0.000 0.781 287 K HN 0.463 nan 8.250 nan 0.000 0.486 288 D N -0.709 119.785 120.400 0.157 0.000 2.969 288 D HA 0.141 4.781 4.640 0.001 0.000 0.317 288 D C -1.158 175.231 176.300 0.149 0.000 1.650 288 D CA -0.211 53.897 54.000 0.180 0.000 0.789 288 D CB 0.450 41.317 40.800 0.112 0.000 1.277 288 D HN -0.044 nan 8.370 nan 0.000 0.463 289 R N 1.403 122.031 120.500 0.213 0.000 2.422 289 R HA 0.525 4.866 4.340 0.001 0.000 0.307 289 R C -1.519 175.093 176.300 0.520 0.000 1.004 289 R CA -0.638 55.556 56.100 0.156 0.000 0.882 289 R CB 0.288 30.613 30.300 0.041 0.000 1.164 289 R HN 0.067 nan 8.270 nan 0.000 0.489 290 F N 1.043 121.259 119.950 0.443 0.000 2.613 290 F HA 0.932 5.459 4.527 0.001 0.000 0.314 290 F C -1.393 174.716 175.800 0.515 0.000 1.075 290 F CA -1.310 56.967 58.000 0.462 0.000 0.945 290 F CB 2.029 41.169 39.000 0.233 0.000 1.310 290 F HN 0.400 nan 8.300 nan 0.000 0.467 291 A N 2.927 126.176 122.820 0.716 0.000 2.446 291 A HA 0.802 5.123 4.320 0.001 0.000 0.282 291 A C -0.929 176.948 177.584 0.488 0.000 1.102 291 A CA -0.861 51.625 52.037 0.748 0.000 0.737 291 A CB 1.078 20.496 19.000 0.697 0.000 1.212 291 A HN 1.024 nan 8.150 nan 0.000 0.434 292 R N 1.167 121.867 120.500 0.333 0.000 2.906 292 R HA 0.804 5.144 4.340 0.001 0.000 0.258 292 R C -1.218 175.105 176.300 0.038 0.000 1.156 292 R CA -1.060 55.130 56.100 0.149 0.000 0.996 292 R CB 1.192 31.523 30.300 0.052 0.000 1.259 292 R HN 0.304 nan 8.270 nan 0.000 0.462 293 K N 1.043 121.453 120.400 0.016 0.000 2.378 293 K HA 0.414 4.735 4.320 0.001 0.000 0.252 293 K C -1.408 175.133 176.600 -0.100 0.000 0.931 293 K CA -0.727 55.526 56.287 -0.057 0.000 0.794 293 K CB 2.293 34.817 32.500 0.040 0.000 1.181 293 K HN 0.699 nan 8.250 nan 0.000 0.425 294 R N 2.698 123.102 120.500 -0.161 0.000 2.621 294 R HA 0.543 4.883 4.340 0.001 0.000 0.284 294 R C -1.564 174.683 176.300 -0.089 0.000 0.998 294 R CA -0.629 55.403 56.100 -0.114 0.000 0.895 294 R CB 1.658 31.887 30.300 -0.118 0.000 1.195 294 R HN 0.298 nan 8.270 nan 0.000 0.450 295 V N 3.902 123.784 119.914 -0.052 0.000 2.789 295 V HA 0.613 4.733 4.120 0.001 0.000 0.311 295 V C -1.281 174.793 176.094 -0.035 0.000 1.073 295 V CA -0.714 61.573 62.300 -0.021 0.000 0.921 295 V CB 2.107 33.923 31.823 -0.012 0.000 1.009 295 V HN 0.928 nan 8.190 nan 0.000 0.426 296 K N 2.622 123.003 120.400 -0.031 0.000 2.609 296 K HA 0.612 4.933 4.320 0.001 0.000 0.261 296 K C -0.211 176.366 176.600 -0.038 0.000 0.945 296 K CA -0.019 56.242 56.287 -0.044 0.000 0.898 296 K CB 1.243 33.716 32.500 -0.046 0.000 1.349 296 K HN 1.772 nan 8.250 nan 0.000 0.420 297 G N 2.308 111.079 108.800 -0.048 0.000 2.697 297 G HA2 -0.314 3.647 3.960 0.001 0.000 0.240 297 G HA3 -0.314 3.647 3.960 0.001 0.000 0.240 297 G C -0.303 174.585 174.900 -0.020 0.000 1.346 297 G CA 0.087 45.164 45.100 -0.039 0.000 0.887 297 G HN 0.815 nan 8.290 nan 0.000 0.569 298 R N 0.475 120.974 120.500 -0.003 0.000 2.752 298 R HA 0.520 4.860 4.340 0.001 0.000 0.279 298 R C 0.639 176.989 176.300 0.082 0.000 1.212 298 R CA 0.694 56.815 56.100 0.035 0.000 1.169 298 R CB -0.768 29.547 30.300 0.025 0.000 1.286 298 R HN 1.058 nan 8.270 nan 0.000 0.564 299 A N 1.053 123.905 122.820 0.055 0.000 2.343 299 A HA 0.522 4.843 4.320 0.001 0.000 0.308 299 A C -0.833 176.769 177.584 0.030 0.000 1.092 299 A CA -0.746 51.293 52.037 0.004 0.000 0.751 299 A CB 0.518 19.476 19.000 -0.070 0.000 1.203 299 A HN 0.347 nan 8.150 nan 0.000 0.452 300 F N 0.963 120.848 119.950 -0.109 0.000 2.579 300 F HA 0.904 5.431 4.527 0.000 0.000 0.324 300 F C 0.050 175.692 175.800 -0.263 0.000 1.058 300 F CA -1.018 56.863 58.000 -0.198 0.000 0.944 300 F CB 1.800 40.671 39.000 -0.214 0.000 1.245 300 F HN 0.619 nan 8.300 nan 0.000 0.477 301 S N 0.261 115.749 115.700 -0.353 0.000 2.537 301 S HA 0.581 5.052 4.470 0.001 0.000 0.270 301 S C -2.063 172.189 174.600 -0.580 0.000 1.142 301 S CA -0.889 57.053 58.200 -0.430 0.000 0.870 301 S CB 0.970 64.022 63.200 -0.246 0.000 1.112 301 S HN 0.629 nan 8.310 nan 0.000 0.466 302 Y N 0.752 120.992 120.300 -0.101 0.000 2.593 302 Y HA 0.457 5.007 4.550 0.001 0.000 0.331 302 Y C 0.359 175.842 175.900 -0.695 0.000 0.986 302 Y CA -0.616 57.296 58.100 -0.312 0.000 1.262 302 Y CB 0.563 38.931 38.460 -0.153 0.000 1.098 302 Y HN 0.658 nan 8.280 nan 0.000 0.506 303 E N 3.279 123.217 120.200 -0.437 0.000 2.229 303 E HA 0.432 4.783 4.350 0.001 0.000 0.283 303 E C -1.058 175.403 176.600 -0.232 0.000 1.030 303 E CA -0.159 56.098 56.400 -0.237 0.000 0.836 303 E CB 0.795 30.514 29.700 0.031 0.000 1.068 303 E HN 0.361 nan 8.360 nan 0.000 0.401 304 F N 1.633 121.750 119.950 0.279 0.000 2.679 304 F HA 0.566 5.093 4.527 0.001 0.000 0.341 304 F C -0.039 175.522 175.800 -0.398 0.000 1.095 304 F CA -1.166 56.856 58.000 0.037 0.000 1.004 304 F CB 1.515 40.535 39.000 0.034 0.000 1.388 304 F HN 0.323 nan 8.300 nan 0.000 0.505 305 N N -0.289 118.155 118.700 -0.426 0.000 2.827 305 N HA 0.350 5.090 4.740 0.001 0.000 0.248 305 N C -1.385 173.901 175.510 -0.373 0.000 1.074 305 N CA -0.693 52.022 53.050 -0.559 0.000 1.042 305 N CB 1.014 38.759 38.487 -1.236 0.000 1.684 305 N HN 0.555 nan 8.380 nan 0.000 0.542 306 R N 0.830 121.196 120.500 -0.223 0.000 3.201 306 R HA -0.084 4.256 4.340 0.001 0.000 0.254 306 R C -1.453 174.708 176.300 -0.232 0.000 0.978 306 R CA 0.823 56.810 56.100 -0.188 0.000 0.661 306 R CB -1.889 28.310 30.300 -0.169 0.000 1.170 306 R HN 0.533 nan 8.270 nan 0.000 0.430 307 L N -0.709 120.389 121.223 -0.208 0.000 2.333 307 L HA 0.560 4.901 4.340 0.001 0.000 0.263 307 L C 0.784 177.537 176.870 -0.194 0.000 1.014 307 L CA -1.175 53.515 54.840 -0.250 0.000 0.820 307 L CB 1.960 43.861 42.059 -0.262 0.000 1.352 307 L HN 0.198 nan 8.230 nan 0.000 0.421 308 S N 0.261 115.840 115.700 -0.201 0.000 2.566 308 S HA -0.034 4.436 4.470 0.001 0.000 0.280 308 S C 0.963 175.484 174.600 -0.132 0.000 1.343 308 S CA -0.045 58.063 58.200 -0.153 0.000 1.036 308 S CB 0.838 63.948 63.200 -0.150 0.000 0.866 308 S HN 0.617 nan 8.310 nan 0.000 0.526 309 K N 2.502 122.841 120.400 -0.101 0.000 2.026 309 K HA -0.067 4.254 4.320 0.001 0.000 0.208 309 K C 1.995 178.543 176.600 -0.087 0.000 1.048 309 K CA 2.127 58.365 56.287 -0.082 0.000 0.929 309 K CB -0.460 32.002 32.500 -0.064 0.000 0.713 309 K HN 0.735 nan 8.250 nan 0.000 0.439 310 E N 0.182 120.329 120.200 -0.088 0.000 2.086 310 E HA -0.222 4.128 4.350 0.001 0.000 0.200 310 E C 1.900 178.437 176.600 -0.105 0.000 1.012 310 E CA 1.519 57.868 56.400 -0.085 0.000 0.812 310 E CB -0.198 29.452 29.700 -0.083 0.000 0.743 310 E HN 0.189 nan 8.360 nan 0.000 0.453 311 L N 0.272 121.412 121.223 -0.139 0.000 1.989 311 L HA -0.316 4.025 4.340 0.001 0.000 0.211 311 L C 2.726 179.493 176.870 -0.171 0.000 1.071 311 L CA 1.840 56.572 54.840 -0.181 0.000 0.749 311 L CB -0.323 41.589 42.059 -0.245 0.000 0.890 311 L HN 0.260 nan 8.230 nan 0.000 0.431 312 Q N -0.448 119.263 119.800 -0.148 0.000 2.181 312 Q HA -0.227 4.113 4.340 0.001 0.000 0.205 312 Q C 1.941 177.899 176.000 -0.070 0.000 0.980 312 Q CA 1.538 57.278 55.803 -0.105 0.000 0.862 312 Q CB 0.131 28.825 28.738 -0.073 0.000 0.905 312 Q HN 0.522 nan 8.270 nan 0.000 0.429 313 E N 0.327 120.486 120.200 -0.069 0.000 2.046 313 E HA -0.173 4.178 4.350 0.001 0.000 0.190 313 E C 1.902 178.473 176.600 -0.049 0.000 0.982 313 E CA 1.027 57.397 56.400 -0.051 0.000 0.800 313 E CB -0.079 29.592 29.700 -0.047 0.000 0.756 313 E HN 0.511 nan 8.360 nan 0.000 0.449 314 E N 1.305 121.468 120.200 -0.061 0.000 2.012 314 E HA -0.184 4.167 4.350 0.001 0.000 0.197 314 E C 2.465 179.037 176.600 -0.048 0.000 1.007 314 E CA 1.002 57.371 56.400 -0.053 0.000 0.816 314 E CB -0.358 29.301 29.700 -0.068 0.000 0.762 314 E HN 0.178 nan 8.360 nan 0.000 0.451 315 L N 0.997 122.177 121.223 -0.071 0.000 2.010 315 L HA -0.286 4.054 4.340 0.001 0.000 0.219 315 L C 2.301 179.164 176.870 -0.013 0.000 1.077 315 L CA 1.689 56.500 54.840 -0.049 0.000 0.773 315 L CB -0.715 41.299 42.059 -0.076 0.000 0.892 315 L HN 0.113 nan 8.230 nan 0.000 0.436 316 D N -0.635 119.756 120.400 -0.016 0.000 2.116 316 D HA -0.153 4.488 4.640 0.001 0.000 0.193 316 D C 1.584 177.871 176.300 -0.022 0.000 0.998 316 D CA 0.998 54.993 54.000 -0.008 0.000 0.836 316 D CB 0.070 40.861 40.800 -0.015 0.000 0.951 316 D HN 0.110 nan 8.370 nan 0.000 0.449 320 G N 1.502 110.298 108.800 -0.006 0.000 2.491 320 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 320 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 320 G C 1.348 176.204 174.900 -0.073 0.000 1.180 320 G CA 1.395 46.454 45.100 -0.068 0.000 0.774 320 G HN 0.312 nan 8.290 nan 0.000 0.562 321 H N 0.304 119.383 119.070 0.014 0.000 2.372 321 H HA 0.142 4.699 4.556 0.001 0.000 0.301 321 H C 2.830 178.169 175.328 0.019 0.000 1.065 321 H CA 0.735 56.791 56.048 0.014 0.000 1.364 321 H CB -0.233 29.534 29.762 0.008 0.000 1.406 321 H HN 0.311 nan 8.280 nan 0.000 0.521 322 I N 0.661 121.323 120.570 0.153 0.000 2.381 322 I HA -0.306 3.864 4.170 0.001 0.000 0.255 322 I C 2.151 178.325 176.117 0.094 0.000 1.140 322 I CA 1.020 62.380 61.300 0.101 0.000 1.404 322 I CB -0.171 37.876 38.000 0.077 0.000 1.075 322 I HN 0.124 nan 8.210 nan 0.000 0.433 323 L N -0.524 120.753 121.223 0.090 0.000 2.116 323 L HA -0.033 4.307 4.340 0.001 0.000 0.200 323 L C 2.651 179.567 176.870 0.076 0.000 1.084 323 L CA 0.770 55.657 54.840 0.078 0.000 0.766 323 L CB -0.649 41.446 42.059 0.061 0.000 0.930 323 L HN -0.022 nan 8.230 nan 0.000 0.453 324 R N 0.471 121.019 120.500 0.080 0.000 2.165 324 R HA -0.294 4.046 4.340 0.001 0.000 0.254 324 R C 2.320 178.679 176.300 0.099 0.000 1.153 324 R CA 2.088 58.244 56.100 0.092 0.000 0.971 324 R CB -0.407 29.976 30.300 0.139 0.000 0.878 324 R HN 0.275 nan 8.270 nan 0.000 0.449 325 K N 0.251 120.717 120.400 0.111 0.000 2.026 325 K HA -0.142 4.178 4.320 0.001 0.000 0.208 325 K C 2.075 178.706 176.600 0.053 0.000 1.048 325 K CA 2.042 58.372 56.287 0.072 0.000 0.929 325 K CB 0.031 32.566 32.500 0.058 0.000 0.713 325 K HN 0.269 nan 8.250 nan 0.000 0.439 326 S N 1.857 117.592 115.700 0.057 0.000 2.421 326 S HA -0.025 4.446 4.470 0.001 0.000 0.224 326 S C 2.075 176.703 174.600 0.046 0.000 1.035 326 S CA 0.468 58.697 58.200 0.050 0.000 0.953 326 S CB -0.527 62.707 63.200 0.057 0.000 0.810 326 S HN 0.428 nan 8.310 nan 0.000 0.497 327 L N 0.865 122.118 121.223 0.049 0.000 2.450 327 L HA 0.102 4.443 4.340 0.001 0.000 0.224 327 L C 0.440 177.330 176.870 0.034 0.000 1.149 327 L CA 0.745 55.610 54.840 0.041 0.000 0.816 327 L CB -1.879 40.203 42.059 0.039 0.000 0.932 327 L HN 0.178 nan 8.230 nan 0.000 0.449 328 D N 0.000 120.422 120.400 0.036 0.000 6.856 328 D HA 0.000 4.641 4.640 0.001 0.000 0.175 328 D CA 0.000 54.018 54.000 0.031 0.000 0.868 328 D CB 0.000 40.821 40.800 0.034 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683