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 1otz_1_C DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.491 118.047 114.554 0.004 0.000 2.906 143 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 143 T C -0.726 173.980 174.700 0.010 0.000 1.061 143 T CA -0.532 61.573 62.100 0.010 0.000 1.000 143 T CB 2.417 71.297 68.868 0.018 0.000 1.103 143 T HN 0.686 nan 8.240 nan 0.000 0.486 144 Q N 2.361 122.172 119.800 0.018 0.000 2.421 144 Q HA 0.234 4.574 4.340 -0.000 0.000 0.242 144 Q C -0.717 175.316 176.000 0.056 0.000 1.024 144 Q CA -0.678 55.138 55.803 0.022 0.000 0.891 144 Q CB 0.614 29.367 28.738 0.025 0.000 1.222 144 Q HN 0.511 nan 8.270 nan 0.000 0.483 145 D N 1.748 122.179 120.400 0.051 0.000 2.362 145 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 145 D C -0.117 176.258 176.300 0.124 0.000 1.132 145 D CA 0.038 54.090 54.000 0.087 0.000 0.907 145 D CB 0.821 41.668 40.800 0.078 0.000 1.195 145 D HN 0.602 nan 8.370 nan 0.000 0.429 146 C N -0.044 119.336 119.300 0.132 0.000 3.289 146 C HA 0.753 5.213 4.460 -0.000 0.000 0.354 146 C C -1.201 173.734 174.990 -0.091 0.000 1.201 146 C CA -1.173 57.912 59.018 0.112 0.000 1.199 146 C CB 0.057 27.933 27.740 0.228 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.398 122.466 121.223 -0.258 0.000 2.422 147 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 147 L C -0.953 175.544 176.870 -0.621 0.000 0.984 147 L CA -0.071 54.444 54.840 -0.542 0.000 0.819 147 L CB 2.008 43.852 42.059 -0.359 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.762 123.081 119.800 -0.801 0.000 2.372 148 Q HA 0.699 5.039 4.340 -0.000 0.000 0.273 148 Q C -2.099 173.700 176.000 -0.336 0.000 1.078 148 Q CA -0.711 54.801 55.803 -0.483 0.000 0.806 148 Q CB 2.398 30.998 28.738 -0.229 0.000 1.332 148 Q HN 0.725 nan 8.270 nan 0.000 0.435 149 L N 4.378 125.427 121.223 -0.290 0.000 2.370 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 149 L C -0.448 176.466 176.870 0.073 0.000 1.002 149 L CA -1.060 53.685 54.840 -0.158 0.000 0.818 149 L CB 2.004 43.821 42.059 -0.403 0.000 1.325 149 L HN 0.671 nan 8.230 nan 0.000 0.418 150 I N -0.855 119.907 120.570 0.320 0.000 2.828 150 I HA 0.819 4.989 4.170 -0.000 0.000 0.302 150 I C 0.027 176.488 176.117 0.574 0.000 1.101 150 I CA -1.004 60.582 61.300 0.475 0.000 1.031 150 I CB 2.067 40.251 38.000 0.306 0.000 1.231 150 I HN 0.625 nan 8.210 nan 0.000 0.427 151 A N 2.546 125.642 122.820 0.460 0.000 2.540 151 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 151 A C -0.263 177.374 177.584 0.088 0.000 1.061 151 A CA 0.278 52.384 52.037 0.115 0.000 0.758 151 A CB -0.137 18.851 19.000 -0.021 0.000 0.991 151 A HN 0.806 nan 8.150 nan 0.000 0.502 152 D N 1.719 122.124 120.400 0.007 0.000 2.467 152 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 152 D C 1.221 177.511 176.300 -0.017 0.000 1.103 152 D CA 0.345 54.356 54.000 0.019 0.000 0.886 152 D CB 0.333 41.146 40.800 0.021 0.000 1.025 152 D HN 0.383 nan 8.370 nan 0.000 0.514 153 S N 2.662 118.362 115.700 0.000 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 153 S C 1.124 175.718 174.600 -0.010 0.000 0.981 153 S CA 0.389 58.583 58.200 -0.010 0.000 0.948 153 S CB 0.006 63.210 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.087 121.284 120.200 -0.004 0.000 2.479 154 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 154 E C -0.120 176.473 176.600 -0.011 0.000 1.049 154 E CA 0.264 56.662 56.400 -0.003 0.000 0.870 154 E CB 0.393 30.096 29.700 0.006 0.000 0.944 154 E HN 0.444 nan 8.360 nan 0.000 0.492 155 T N 2.127 116.667 114.554 -0.023 0.000 2.907 155 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 155 T C -2.586 172.088 174.700 -0.044 0.000 1.043 155 T CA -1.347 60.735 62.100 -0.031 0.000 1.003 155 T CB 2.672 71.519 68.868 -0.035 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.274 nan 4.420 nan 0.000 0.284 156 P C -0.186 177.082 177.300 -0.054 0.000 1.258 156 P CA -0.471 62.604 63.100 -0.041 0.000 0.824 156 P CB 0.327 32.011 31.700 -0.026 0.000 1.038 157 T N -0.209 114.310 114.554 -0.058 0.000 2.946 157 T HA 0.181 4.531 4.350 -0.000 0.000 0.311 157 T C 0.690 175.376 174.700 -0.023 0.000 1.063 157 T CA -0.328 61.734 62.100 -0.063 0.000 1.139 157 T CB -0.290 68.545 68.868 -0.056 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.935 123.505 120.570 -0.001 0.000 2.371 158 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 158 I C 0.548 176.734 176.117 0.113 0.000 1.028 158 I CA -0.651 60.670 61.300 0.035 0.000 1.345 158 I CB 0.896 38.904 38.000 0.014 0.000 1.407 158 I HN 0.535 nan 8.210 nan 0.000 0.501 159 Q N 6.866 126.715 119.800 0.080 0.000 2.307 159 Q HA 0.386 4.726 4.340 -0.000 0.000 0.262 159 Q C -0.588 175.483 176.000 0.117 0.000 0.961 159 Q CA -0.383 55.487 55.803 0.111 0.000 0.882 159 Q CB 2.173 30.948 28.738 0.061 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.844 121.367 120.400 0.204 0.000 3.278 160 K HA 0.279 4.599 4.320 -0.000 0.000 0.200 160 K C -0.298 176.427 176.600 0.209 0.000 1.107 160 K CA -0.259 56.133 56.287 0.176 0.000 0.923 160 K CB 1.037 33.634 32.500 0.161 0.000 0.787 160 K HN 0.933 nan 8.250 nan 0.000 0.481 161 G N 1.010 109.890 108.800 0.133 0.000 3.106 161 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.352 161 G C 0.375 175.314 174.900 0.065 0.000 0.563 161 G CA 0.379 45.530 45.100 0.085 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.203 115.879 115.700 -0.041 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.801 175.205 174.600 -0.327 0.000 0.947 162 S CA 2.082 60.142 58.200 -0.233 0.000 1.485 162 S CB -1.253 61.715 63.200 -0.387 0.000 1.892 162 S HN 1.366 nan 8.310 nan 0.000 0.542 163 Y N 1.008 121.332 120.300 0.039 0.000 2.528 163 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 163 Y C 0.520 176.425 175.900 0.009 0.000 1.093 163 Y CA -0.617 57.469 58.100 -0.023 0.000 1.134 163 Y CB 1.727 40.167 38.460 -0.032 0.000 1.253 163 Y HN -0.003 nan 8.280 nan 0.000 0.478 164 T N 2.904 117.486 114.554 0.046 0.000 2.879 164 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 164 T C -1.284 173.323 174.700 -0.155 0.000 0.993 164 T CA -0.686 61.439 62.100 0.041 0.000 0.975 164 T CB 0.278 69.149 68.868 0.006 0.000 0.981 164 T HN 0.207 nan 8.240 nan 0.000 0.439 165 F N 1.554 121.475 119.950 -0.047 0.000 2.450 165 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 165 F C 0.323 175.967 175.800 -0.259 0.000 1.093 165 F CA -1.149 56.778 58.000 -0.122 0.000 1.003 165 F CB 1.193 40.137 39.000 -0.093 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.592 124.320 119.914 -0.310 0.000 2.583 166 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 166 V C -2.006 173.566 176.094 -0.869 0.000 1.051 166 V CA -1.622 60.261 62.300 -0.696 0.000 1.010 166 V CB 0.992 32.083 31.823 -1.220 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.141 nan 4.420 nan 0.000 0.284 167 P C -0.913 176.159 177.300 -0.381 0.000 1.343 167 P CA -0.359 62.519 63.100 -0.370 0.000 0.826 167 P CB 0.248 31.834 31.700 -0.190 0.000 0.956 168 W N 4.069 125.392 121.300 0.039 0.000 2.237 168 W HA 0.458 5.118 4.660 -0.000 0.000 0.335 168 W C 0.117 176.656 176.519 0.034 0.000 1.230 168 W CA -0.790 56.584 57.345 0.048 0.000 1.253 168 W CB 0.820 30.324 29.460 0.074 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.744 125.184 121.223 0.361 0.000 2.410 169 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 169 L C -0.983 175.989 176.870 0.169 0.000 0.983 169 L CA -1.076 53.884 54.840 0.200 0.000 0.822 169 L CB 1.320 43.472 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.380 124.662 121.223 0.099 0.000 2.534 170 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 170 L C 1.222 178.129 176.870 0.063 0.000 1.178 170 L CA 1.034 55.899 54.840 0.041 0.000 0.907 170 L CB 0.972 43.039 42.059 0.013 0.000 1.164 170 L HN 0.903 nan 8.230 nan 0.000 0.482 171 S N 5.197 120.925 115.700 0.048 0.000 2.356 171 S HA 0.186 4.656 4.470 -0.000 0.000 0.219 171 S C 0.069 174.809 174.600 0.233 0.000 1.036 171 S CA 0.737 59.019 58.200 0.137 0.000 0.965 171 S CB -0.055 63.244 63.200 0.164 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.241 119.714 119.950 0.009 0.000 2.725 172 F HA 0.609 5.136 4.527 -0.000 0.000 0.311 172 F C -1.383 174.416 175.800 -0.002 0.000 1.121 172 F CA -1.198 56.806 58.000 0.007 0.000 0.978 172 F CB 0.912 39.917 39.000 0.009 0.000 1.274 172 F HN -0.054 nan 8.300 nan 0.000 0.440 173 K N 3.853 124.265 120.400 0.020 0.000 2.507 173 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 173 K C -1.711 174.974 176.600 0.141 0.000 0.943 173 K CA -0.757 55.482 56.287 -0.081 0.000 0.808 173 K CB 1.954 34.417 32.500 -0.060 0.000 1.142 173 K HN 1.020 nan 8.250 nan 0.000 0.426 174 R N 3.058 123.654 120.500 0.161 0.000 2.534 174 R HA 0.513 4.853 4.340 -0.000 0.000 0.301 174 R C -0.363 176.003 176.300 0.110 0.000 0.961 174 R CA 0.468 56.688 56.100 0.200 0.000 0.871 174 R CB 1.516 32.008 30.300 0.320 0.000 1.170 174 R HN 0.957 nan 8.270 nan 0.000 0.446 175 G N 1.417 110.265 108.800 0.081 0.000 2.615 175 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 175 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 175 G C 0.033 174.958 174.900 0.043 0.000 1.339 175 G CA 0.013 45.148 45.100 0.058 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.716 114.008 115.700 0.040 0.000 2.733 176 S HA 0.599 5.069 4.470 -0.000 0.000 0.247 176 S C 1.965 176.588 174.600 0.039 0.000 1.043 176 S CA 1.106 59.324 58.200 0.031 0.000 1.066 176 S CB 0.878 64.094 63.200 0.026 0.000 1.045 176 S HN 2.127 nan 8.310 nan 0.000 0.586 177 A N 1.482 124.341 122.820 0.066 0.000 2.016 177 A HA 0.496 4.816 4.320 -0.000 0.000 0.217 177 A C 0.711 178.351 177.584 0.092 0.000 1.162 177 A CA 0.538 52.643 52.037 0.113 0.000 0.662 177 A CB -0.232 18.881 19.000 0.188 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.854 120.395 121.223 0.043 0.000 2.354 178 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 178 L C -0.475 176.352 176.870 -0.072 0.000 1.005 178 L CA -0.522 54.291 54.840 -0.045 0.000 0.819 178 L CB 2.161 44.176 42.059 -0.072 0.000 1.311 178 L HN 0.195 nan 8.230 nan 0.000 0.423 179 E N 0.665 120.804 120.200 -0.102 0.000 2.408 179 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 179 E C -1.594 174.942 176.600 -0.106 0.000 0.935 179 E CA -0.771 55.576 56.400 -0.087 0.000 0.775 179 E CB 2.939 32.604 29.700 -0.058 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.296 122.446 120.200 -0.083 0.000 2.197 180 E HA 0.223 4.573 4.350 -0.000 0.000 0.281 180 E C -1.247 175.331 176.600 -0.036 0.000 0.995 180 E CA -0.301 56.058 56.400 -0.068 0.000 0.808 180 E CB 1.135 30.808 29.700 -0.046 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.407 124.792 120.400 -0.026 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.071 175.529 176.600 -0.001 0.000 0.971 181 K CA -0.274 56.003 56.287 -0.017 0.000 0.858 181 K CB 0.730 33.210 32.500 -0.032 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.241 123.444 120.200 0.004 0.000 2.210 182 E HA -0.350 4.000 4.350 -0.000 0.000 0.201 182 E C -0.454 176.164 176.600 0.030 0.000 1.339 182 E CA 0.703 57.105 56.400 0.004 0.000 0.699 182 E CB -1.111 28.576 29.700 -0.022 0.000 1.126 182 E HN 0.906 nan 8.360 nan 0.000 0.355 183 N N -0.635 118.116 118.700 0.085 0.000 2.741 183 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 183 N C -0.709 174.964 175.510 0.271 0.000 1.112 183 N CA 1.801 54.972 53.050 0.200 0.000 0.750 183 N CB -0.164 38.409 38.487 0.144 0.000 1.119 183 N HN 0.358 nan 8.380 nan 0.000 0.561 184 K N 0.056 120.541 120.400 0.142 0.000 2.444 184 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 184 K C -0.267 176.337 176.600 0.007 0.000 0.993 184 K CA -0.688 55.673 56.287 0.123 0.000 0.847 184 K CB 1.680 34.221 32.500 0.068 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.621 123.159 120.570 -0.053 0.000 2.315 185 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 185 I C -0.765 175.252 176.117 -0.166 0.000 1.006 185 I CA -0.825 60.357 61.300 -0.197 0.000 1.265 185 I CB 0.923 38.680 38.000 -0.405 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.578 129.709 121.223 -0.153 0.000 2.282 186 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 186 L C -0.397 176.373 176.870 -0.167 0.000 1.033 186 L CA -0.276 54.481 54.840 -0.138 0.000 0.807 186 L CB 1.526 43.529 42.059 -0.094 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.312 126.109 119.914 -0.195 0.000 2.530 187 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 187 V C 0.762 176.795 176.094 -0.102 0.000 1.048 187 V CA -0.384 61.791 62.300 -0.209 0.000 0.997 187 V CB 0.983 32.633 31.823 -0.288 0.000 0.987 187 V HN 0.775 nan 8.190 nan 0.000 0.477 188 K N 2.790 123.167 120.400 -0.038 0.000 2.402 188 K HA 0.374 4.694 4.320 -0.000 0.000 0.204 188 K C 0.006 176.622 176.600 0.027 0.000 1.056 188 K CA 0.098 56.380 56.287 -0.010 0.000 1.069 188 K CB 1.209 33.706 32.500 -0.004 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.949 121.196 120.200 0.078 0.000 2.287 189 E HA 0.177 4.527 4.350 -0.000 0.000 0.274 189 E C -1.239 175.454 176.600 0.155 0.000 0.896 189 E CA -0.241 56.218 56.400 0.099 0.000 0.788 189 E CB 1.901 31.663 29.700 0.103 0.000 1.244 189 E HN -0.145 nan 8.360 nan 0.000 0.408 190 T N 1.567 116.170 114.554 0.082 0.000 2.946 190 T HA 0.458 4.808 4.350 -0.000 0.000 0.311 190 T C 0.331 175.076 174.700 0.075 0.000 1.063 190 T CA 0.501 62.647 62.100 0.077 0.000 1.139 190 T CB 0.802 69.679 68.868 0.015 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.180 110.032 108.800 0.087 0.000 2.317 191 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 191 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 191 G C -2.250 172.559 174.900 -0.152 0.000 1.287 191 G CA -0.976 44.059 45.100 -0.108 0.000 0.850 191 G HN 0.482 nan 8.290 nan 0.000 0.515 192 Y N -0.135 120.111 120.300 -0.091 0.000 2.326 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 192 Y C -0.142 175.669 175.900 -0.148 0.000 1.023 192 Y CA -0.298 57.816 58.100 0.024 0.000 1.143 192 Y CB 1.322 39.795 38.460 0.022 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.849 122.950 119.950 0.252 0.000 2.561 193 F HA 0.420 4.947 4.527 -0.000 0.000 0.321 193 F C -0.838 175.135 175.800 0.288 0.000 1.065 193 F CA -1.482 56.648 58.000 0.216 0.000 0.934 193 F CB 1.328 40.397 39.000 0.114 0.000 1.215 193 F HN 0.261 nan 8.300 nan 0.000 0.471 194 F N 4.188 124.333 119.950 0.324 0.000 2.332 194 F HA 0.660 5.187 4.527 -0.000 0.000 0.368 194 F C -0.864 175.108 175.800 0.287 0.000 1.110 194 F CA -1.025 57.127 58.000 0.253 0.000 1.087 194 F CB 0.162 39.274 39.000 0.186 0.000 1.235 194 F HN 0.238 nan 8.300 nan 0.000 0.470 195 I N 7.525 127.933 120.570 -0.270 0.000 2.437 195 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 195 I C -1.090 174.747 176.117 -0.467 0.000 0.984 195 I CA -1.064 60.087 61.300 -0.249 0.000 1.214 195 I CB 1.428 39.436 38.000 0.013 0.000 1.365 195 I HN 0.596 nan 8.210 nan 0.000 0.469 196 Y N 2.626 122.697 120.300 -0.381 0.000 2.544 196 Y HA 0.906 5.456 4.550 -0.000 0.000 0.342 196 Y C -0.549 175.277 175.900 -0.123 0.000 1.062 196 Y CA -1.180 56.683 58.100 -0.394 0.000 1.023 196 Y CB 1.793 40.071 38.460 -0.304 0.000 1.308 196 Y HN 0.625 nan 8.280 nan 0.000 0.457 197 G N 1.929 110.611 108.800 -0.197 0.000 2.766 197 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 197 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 197 G C -2.564 172.142 174.900 -0.324 0.000 1.431 197 G CA -0.951 44.047 45.100 -0.170 0.000 1.042 197 G HN 0.889 nan 8.290 nan 0.000 0.542 198 Q N 0.862 120.335 119.800 -0.545 0.000 2.359 198 Q HA 0.730 5.070 4.340 -0.000 0.000 0.274 198 Q C -1.756 173.957 176.000 -0.478 0.000 1.074 198 Q CA -0.724 54.811 55.803 -0.447 0.000 0.810 198 Q CB 2.908 31.343 28.738 -0.504 0.000 1.342 198 Q HN 0.467 nan 8.270 nan 0.000 0.427 199 V N 3.445 123.193 119.914 -0.276 0.000 2.789 199 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 199 V C -1.144 174.749 176.094 -0.335 0.000 1.073 199 V CA -0.918 61.144 62.300 -0.396 0.000 0.921 199 V CB 1.831 33.272 31.823 -0.638 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 5.065 126.082 121.223 -0.343 0.000 2.262 200 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 200 L C -1.064 175.624 176.870 -0.303 0.000 1.035 200 L CA -0.052 54.675 54.840 -0.188 0.000 0.820 200 L CB 0.282 42.299 42.059 -0.069 0.000 1.204 200 L HN 0.538 nan 8.230 nan 0.000 0.424 201 Y N 2.566 122.872 120.300 0.010 0.000 2.313 201 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 201 Y C 1.368 177.268 175.900 -0.001 0.000 1.071 201 Y CA -0.019 58.080 58.100 -0.002 0.000 1.169 201 Y CB 1.466 39.923 38.460 -0.006 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.349 112.278 114.554 0.121 0.000 3.288 202 T HA 0.123 4.473 4.350 -0.000 0.000 0.293 202 T C -0.341 174.403 174.700 0.073 0.000 1.008 202 T CA -0.552 61.592 62.100 0.074 0.000 0.929 202 T CB -0.149 68.739 68.868 0.033 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.283 121.746 120.400 0.106 0.000 2.255 203 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 203 D C 0.733 177.061 176.300 0.046 0.000 1.078 203 D CA -0.364 53.680 54.000 0.073 0.000 0.896 203 D CB 1.974 42.828 40.800 0.090 0.000 1.194 203 D HN 0.036 nan 8.370 nan 0.000 0.429 204 K N 0.647 121.069 120.400 0.036 0.000 2.365 204 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 204 K C 0.330 176.953 176.600 0.039 0.000 1.042 204 K CA 0.232 56.539 56.287 0.033 0.000 0.987 204 K CB -0.029 32.490 32.500 0.031 0.000 0.779 204 K HN 0.350 nan 8.250 nan 0.000 0.484 205 T N 1.075 115.650 114.554 0.035 0.000 2.934 205 T HA -0.129 4.221 4.350 -0.000 0.000 0.321 205 T C 0.929 175.663 174.700 0.057 0.000 1.080 205 T CA 0.612 62.749 62.100 0.062 0.000 1.132 205 T CB 0.157 69.040 68.868 0.024 0.000 1.039 205 T HN 0.401 nan 8.240 nan 0.000 0.543 206 Y N 1.392 121.669 120.300 -0.038 0.000 2.241 206 Y HA 0.150 4.700 4.550 0.000 0.000 0.286 206 Y C 0.656 176.522 175.900 -0.056 0.000 1.166 206 Y CA 0.543 58.619 58.100 -0.039 0.000 1.203 206 Y CB 0.058 38.496 38.460 -0.035 0.000 0.977 206 Y HN 0.602 nan 8.280 nan 0.000 0.529 207 A N 1.454 123.730 122.820 -0.906 0.000 2.437 207 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 207 A C -0.907 176.338 177.584 -0.565 0.000 1.038 207 A CA -0.924 50.623 52.037 -0.815 0.000 0.708 207 A CB 1.067 19.359 19.000 -1.180 0.000 1.251 207 A HN 0.207 nan 8.150 nan 0.000 0.409 208 M N 0.944 120.239 119.600 -0.507 0.000 2.777 208 M HA 0.896 5.376 4.480 -0.000 0.000 0.307 208 M C 0.506 176.313 176.300 -0.821 0.000 1.228 208 M CA -0.096 54.798 55.300 -0.677 0.000 0.871 208 M CB 1.650 33.743 32.600 -0.844 0.000 1.721 208 M HN 1.621 nan 8.290 nan 0.000 0.487 209 G N 0.139 108.341 108.800 -0.997 0.000 2.337 209 G HA2 0.436 4.396 3.960 -0.000 0.000 0.298 209 G HA3 0.436 4.396 3.960 -0.000 0.000 0.298 209 G C -1.984 172.868 174.900 -0.080 0.000 1.335 209 G CA -0.787 43.991 45.100 -0.537 0.000 0.875 209 G HN 1.101 nan 8.290 nan 0.000 0.579 210 H N -2.099 116.980 119.070 0.014 0.000 2.960 210 H HA 0.840 5.396 4.556 -0.000 0.000 0.338 210 H C -0.927 174.382 175.328 -0.032 0.000 1.261 210 H CA -1.307 54.748 56.048 0.012 0.000 1.136 210 H CB 1.554 31.340 29.762 0.040 0.000 1.875 210 H HN 0.562 nan 8.280 nan 0.000 0.550 211 L N 1.393 122.656 121.223 0.066 0.000 2.362 211 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 211 L C -0.740 176.134 176.870 0.007 0.000 0.998 211 L CA -0.850 53.995 54.840 0.008 0.000 0.820 211 L CB 2.107 44.152 42.059 -0.023 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.239 123.836 120.570 0.046 0.000 2.307 212 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 212 I C -0.133 175.991 176.117 0.011 0.000 1.054 212 I CA -0.138 61.188 61.300 0.043 0.000 1.218 212 I CB 0.967 39.102 38.000 0.224 0.000 1.398 212 I HN 0.651 nan 8.210 nan 0.000 0.475 213 Q N 5.903 125.694 119.800 -0.015 0.000 2.248 213 Q HA 0.594 4.934 4.340 -0.000 0.000 0.263 213 Q C -0.418 175.574 176.000 -0.014 0.000 1.007 213 Q CA -0.976 54.806 55.803 -0.035 0.000 0.877 213 Q CB 2.724 31.431 28.738 -0.051 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.104 121.578 120.500 -0.043 0.000 2.480 214 R HA 0.309 4.649 4.340 -0.000 0.000 0.306 214 R C -1.175 175.098 176.300 -0.044 0.000 0.958 214 R CA -0.560 55.513 56.100 -0.046 0.000 0.861 214 R CB 0.913 31.174 30.300 -0.065 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.422 124.796 120.400 -0.045 0.000 2.300 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 215 K C -0.608 175.959 176.600 -0.055 0.000 1.083 215 K CA -0.465 55.795 56.287 -0.044 0.000 0.958 215 K CB 1.372 33.847 32.500 -0.041 0.000 1.318 215 K HN 0.388 nan 8.250 nan 0.000 0.448 216 K N 1.197 121.570 120.400 -0.045 0.000 2.489 216 K HA -0.059 4.261 4.320 -0.000 0.000 0.278 216 K C 1.037 177.602 176.600 -0.060 0.000 1.000 216 K CA -0.188 56.071 56.287 -0.046 0.000 1.012 216 K CB 1.006 33.501 32.500 -0.007 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.749 123.599 119.914 -0.107 0.000 2.878 217 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 217 V C 0.108 176.195 176.094 -0.011 0.000 1.075 217 V CA 0.971 63.203 62.300 -0.113 0.000 1.096 217 V CB -0.187 31.503 31.823 -0.223 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.518 118.499 119.070 -0.088 0.000 2.504 218 H HA 0.624 5.180 4.556 -0.000 0.000 0.322 218 H C -0.993 174.208 175.328 -0.212 0.000 1.055 218 H CA -0.768 55.176 56.048 -0.173 0.000 1.231 218 H CB 1.684 31.408 29.762 -0.063 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.859 124.598 119.914 -0.292 0.000 2.638 219 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 219 V C -0.862 174.934 176.094 -0.496 0.000 1.052 219 V CA -0.829 61.333 62.300 -0.231 0.000 0.885 219 V CB 1.472 33.229 31.823 -0.110 0.000 0.999 219 V HN 0.545 nan 8.190 nan 0.000 0.424 220 F N 1.808 121.765 119.950 0.011 0.000 2.532 220 F HA 0.783 5.310 4.527 -0.000 0.000 0.321 220 F C 1.188 176.988 175.800 0.000 0.000 1.089 220 F CA 0.405 58.404 58.000 -0.001 0.000 0.926 220 F CB 1.844 40.841 39.000 -0.005 0.000 1.168 220 F HN 0.840 nan 8.300 nan 0.000 0.459 221 G N 2.273 111.173 108.800 0.167 0.000 2.684 221 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.332 221 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.332 221 G C 0.598 175.536 174.900 0.064 0.000 1.306 221 G CA 0.841 45.999 45.100 0.097 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.660 122.095 120.400 0.058 0.000 2.352 222 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 222 D C 0.729 177.055 176.300 0.044 0.000 1.148 222 D CA 0.501 54.525 54.000 0.040 0.000 0.844 222 D CB -0.314 40.504 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.196 120.435 120.200 0.064 0.000 2.418 223 E HA 0.171 4.521 4.350 -0.000 0.000 0.261 223 E C -0.087 176.536 176.600 0.038 0.000 1.070 223 E CA -0.197 56.242 56.400 0.065 0.000 0.931 223 E CB 1.079 30.843 29.700 0.106 0.000 0.954 223 E HN 0.268 nan 8.360 nan 0.000 0.439 224 L N 2.082 123.323 121.223 0.030 0.000 2.292 224 L HA 0.063 4.403 4.340 -0.000 0.000 0.284 224 L C 1.477 178.353 176.870 0.011 0.000 1.065 224 L CA -0.191 54.659 54.840 0.017 0.000 0.806 224 L CB 1.402 43.469 42.059 0.013 0.000 1.175 224 L HN 0.617 nan 8.230 nan 0.000 0.431 225 S N 2.768 118.469 115.700 0.001 0.000 2.453 225 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 225 S C 0.315 174.907 174.600 -0.014 0.000 1.005 225 S CA 0.188 58.383 58.200 -0.009 0.000 0.949 225 S CB -0.067 63.123 63.200 -0.017 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.164 123.379 121.223 -0.013 0.000 2.305 226 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 226 L C -1.147 175.708 176.870 -0.024 0.000 1.013 226 L CA -0.564 54.263 54.840 -0.022 0.000 0.819 226 L CB 1.817 43.862 42.059 -0.023 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.382 123.273 119.914 -0.037 0.000 2.555 227 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 227 V C -0.037 176.012 176.094 -0.076 0.000 1.038 227 V CA -0.610 61.660 62.300 -0.050 0.000 0.887 227 V CB 2.122 33.913 31.823 -0.053 0.000 0.991 227 V HN 0.764 nan 8.190 nan 0.000 0.434 228 T N 6.140 120.645 114.554 -0.082 0.000 2.727 228 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 228 T C 1.194 175.776 174.700 -0.195 0.000 0.942 228 T CA -0.189 61.849 62.100 -0.103 0.000 0.997 228 T CB 0.750 69.580 68.868 -0.065 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.344 123.381 121.223 -0.310 0.000 2.068 229 L HA 0.261 4.601 4.340 -0.000 0.000 0.204 229 L C -0.133 176.125 176.870 -1.020 0.000 1.076 229 L CA 1.153 55.548 54.840 -0.741 0.000 0.753 229 L CB 0.024 41.527 42.059 -0.927 0.000 0.910 229 L HN 0.532 nan 8.230 nan 0.000 0.439 230 F N -1.027 118.916 119.950 -0.012 0.000 2.619 230 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 230 F C -0.269 175.498 175.800 -0.055 0.000 1.097 230 F CA -1.030 56.955 58.000 -0.025 0.000 0.953 230 F CB 1.456 40.440 39.000 -0.026 0.000 1.287 230 F HN -0.146 nan 8.300 nan 0.000 0.446 231 R N 0.989 121.549 120.500 0.099 0.000 2.574 231 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 231 R C -1.965 174.269 176.300 -0.110 0.000 1.004 231 R CA -0.500 55.575 56.100 -0.042 0.000 0.895 231 R CB 1.404 31.673 30.300 -0.052 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.679 123.098 118.600 -0.301 0.000 2.366 232 c HA 0.789 5.359 4.570 -0.000 0.000 0.345 232 c C -0.084 173.830 174.090 -0.292 0.000 1.209 232 c CA -0.502 55.644 56.329 -0.305 0.000 2.050 232 c CB 0.358 42.567 42.510 -0.500 0.000 2.359 232 c HN 0.916 nan 8.230 nan 0.000 0.527 233 I N 4.891 125.345 120.570 -0.194 0.000 2.710 233 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 233 I C -1.743 174.268 176.117 -0.177 0.000 1.318 233 I CA -0.140 61.028 61.300 -0.220 0.000 1.045 233 I CB 1.710 39.595 38.000 -0.192 0.000 1.307 233 I HN 0.575 nan 8.210 nan 0.000 0.424 234 Q N 5.598 125.259 119.800 -0.232 0.000 2.347 234 Q HA 0.444 4.784 4.340 -0.000 0.000 0.271 234 Q C -1.265 174.616 176.000 -0.199 0.000 1.064 234 Q CA -0.872 54.833 55.803 -0.163 0.000 0.800 234 Q CB 2.669 31.347 28.738 -0.100 0.000 1.304 234 Q HN 0.608 nan 8.270 nan 0.000 0.438 235 N N 2.297 120.917 118.700 -0.133 0.000 2.520 235 N HA 0.277 5.017 4.740 -0.000 0.000 0.273 235 N C -0.323 175.139 175.510 -0.080 0.000 1.155 235 N CA 0.203 53.180 53.050 -0.122 0.000 0.967 235 N CB 0.707 39.163 38.487 -0.051 0.000 1.092 235 N HN 0.387 nan 8.380 nan 0.000 0.457 236 M N 2.483 122.038 119.600 -0.076 0.000 2.578 236 M HA 0.498 4.978 4.480 -0.000 0.000 0.321 236 M C -1.952 174.352 176.300 0.007 0.000 1.182 236 M CA -1.996 53.287 55.300 -0.028 0.000 0.965 236 M CB 1.051 33.629 32.600 -0.035 0.000 1.694 236 M HN 0.298 nan 8.290 nan 0.000 0.461 237 P HA 0.359 nan 4.420 nan 0.000 0.297 237 P C -0.409 176.907 177.300 0.028 0.000 1.307 237 P CA -0.233 62.882 63.100 0.024 0.000 0.773 237 P CB 1.330 33.043 31.700 0.022 0.000 1.265 238 E N -1.247 118.968 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.171 176.443 176.600 0.022 0.000 1.033 238 E CA 0.414 56.829 56.400 0.026 0.000 0.886 238 E CB 0.259 29.973 29.700 0.023 0.000 0.944 238 E HN 0.517 nan 8.360 nan 0.000 0.492 239 T N -1.130 113.437 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 239 T C 0.064 174.776 174.700 0.021 0.000 0.990 239 T CA -0.822 61.290 62.100 0.019 0.000 0.976 239 T CB 1.164 70.042 68.868 0.017 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.600 121.836 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.523 240 L C -2.432 174.456 176.870 0.029 0.000 1.312 240 L CA -0.601 54.253 54.840 0.024 0.000 0.864 240 L CB -1.490 40.582 42.059 0.022 0.000 1.592 240 L HN 0.519 nan 8.230 nan 0.000 0.859 241 P HA 0.219 nan 4.420 nan 0.000 0.271 241 P C -0.423 176.908 177.300 0.052 0.000 1.226 241 P CA 0.185 63.310 63.100 0.042 0.000 0.765 241 P CB 0.564 32.291 31.700 0.046 0.000 0.835 242 N N 2.235 120.969 118.700 0.056 0.000 2.751 242 N HA 0.206 4.946 4.740 -0.000 0.000 0.234 242 N C -1.325 174.230 175.510 0.074 0.000 1.403 242 N CA -0.469 52.618 53.050 0.062 0.000 0.747 242 N CB 0.231 38.745 38.487 0.046 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.496 119.262 118.700 0.109 0.000 2.354 243 N HA 0.362 5.102 4.740 -0.000 0.000 0.287 243 N C -0.632 174.988 175.510 0.184 0.000 1.016 243 N CA -0.365 52.759 53.050 0.123 0.000 0.871 243 N CB 1.710 40.258 38.487 0.102 0.000 1.299 243 N HN 0.408 nan 8.380 nan 0.000 0.482 244 S N 0.292 116.081 115.700 0.148 0.000 2.672 244 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 244 S C -0.196 174.532 174.600 0.214 0.000 1.207 244 S CA -0.564 57.730 58.200 0.157 0.000 1.002 244 S CB 1.424 64.695 63.200 0.119 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.433 121.190 118.600 0.262 0.000 2.505 245 c HA 0.646 5.216 4.570 -0.000 0.000 0.342 245 c C -1.449 172.836 174.090 0.326 0.000 1.121 245 c CA -0.583 55.920 56.329 0.289 0.000 1.306 245 c CB -0.112 42.617 42.510 0.365 0.000 1.897 245 c HN 0.912 nan 8.230 nan 0.000 0.446 246 Y N 3.729 124.107 120.300 0.129 0.000 2.429 246 Y HA 0.769 5.319 4.550 -0.000 0.000 0.342 246 Y C -0.138 175.818 175.900 0.094 0.000 1.004 246 Y CA -0.043 58.130 58.100 0.122 0.000 1.075 246 Y CB 1.728 40.260 38.460 0.120 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.616 119.143 115.700 -0.289 0.000 2.535 247 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 247 S C -1.839 172.465 174.600 -0.493 0.000 1.149 247 S CA 0.016 58.109 58.200 -0.177 0.000 0.888 247 S CB 0.788 63.944 63.200 -0.074 0.000 1.110 247 S HN 1.278 nan 8.310 nan 0.000 0.463 248 A N 2.213 124.779 122.820 -0.423 0.000 2.604 248 A HA 0.978 5.298 4.320 -0.000 0.000 0.295 248 A C -0.123 176.952 177.584 -0.848 0.000 1.067 248 A CA -0.127 51.499 52.037 -0.685 0.000 0.683 248 A CB 1.174 19.922 19.000 -0.421 0.000 1.281 248 A HN 1.584 nan 8.150 nan 0.000 0.407 249 G N -0.388 107.645 108.800 -1.279 0.000 2.606 249 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 249 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 249 G C -1.515 173.355 174.900 -0.050 0.000 1.360 249 G CA -0.589 44.103 45.100 -0.679 0.000 0.783 249 G HN 0.774 nan 8.290 nan 0.000 0.484 250 I N 0.613 121.401 120.570 0.363 0.000 2.460 250 I HA 0.677 4.847 4.170 -0.000 0.000 0.298 250 I C 0.336 176.736 176.117 0.472 0.000 0.989 250 I CA -0.705 60.852 61.300 0.428 0.000 1.173 250 I CB 1.902 40.111 38.000 0.348 0.000 1.338 250 I HN 0.731 nan 8.210 nan 0.000 0.456 251 A N 4.691 127.772 122.820 0.436 0.000 2.572 251 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 251 A C -1.169 176.631 177.584 0.360 0.000 1.072 251 A CA -0.761 51.477 52.037 0.334 0.000 0.691 251 A CB 1.823 20.949 19.000 0.211 0.000 1.291 251 A HN 0.602 nan 8.150 nan 0.000 0.404 252 K N 1.475 122.025 120.400 0.251 0.000 2.248 252 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 252 K C -1.389 175.238 176.600 0.045 0.000 1.054 252 K CA 0.093 56.419 56.287 0.065 0.000 0.903 252 K CB 0.172 32.637 32.500 -0.057 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.900 124.172 121.223 0.080 0.000 2.346 253 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 253 L C -0.310 176.553 176.870 -0.012 0.000 1.007 253 L CA -1.191 53.639 54.840 -0.016 0.000 0.818 253 L CB 2.007 43.940 42.059 -0.210 0.000 1.284 253 L HN 0.651 nan 8.230 nan 0.000 0.424 254 E N 1.234 121.391 120.200 -0.072 0.000 2.214 254 E HA 0.133 4.483 4.350 -0.000 0.000 0.274 254 E C -0.637 175.892 176.600 -0.119 0.000 0.977 254 E CA -0.562 55.787 56.400 -0.085 0.000 0.827 254 E CB 1.391 31.014 29.700 -0.129 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.211 122.357 120.200 -0.089 0.000 2.491 255 E HA 0.096 4.446 4.350 -0.000 0.000 0.250 255 E C 0.230 176.744 176.600 -0.143 0.000 1.061 255 E CA 1.097 57.447 56.400 -0.084 0.000 0.942 255 E CB -0.341 29.335 29.700 -0.041 0.000 0.957 255 E HN 0.780 nan 8.360 nan 0.000 0.480 256 G N 4.299 113.019 108.800 -0.134 0.000 2.336 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 256 G C -0.119 174.696 174.900 -0.143 0.000 0.999 256 G CA -0.100 44.917 45.100 -0.138 0.000 0.669 256 G HN 0.605 nan 8.290 nan 0.000 0.482 257 D N 1.368 121.671 120.400 -0.161 0.000 2.357 257 D HA 0.519 5.159 4.640 -0.000 0.000 0.242 257 D C 0.482 176.700 176.300 -0.137 0.000 1.153 257 D CA 0.473 54.387 54.000 -0.144 0.000 0.918 257 D CB 0.788 41.497 40.800 -0.151 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.147 120.283 120.200 -0.107 0.000 2.293 258 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 258 E C -0.673 175.891 176.600 -0.059 0.000 0.879 258 E CA -0.679 55.668 56.400 -0.088 0.000 0.756 258 E CB 2.078 31.744 29.700 -0.057 0.000 1.208 258 E HN 0.179 nan 8.360 nan 0.000 0.428 259 L N 2.766 123.962 121.223 -0.044 0.000 2.317 259 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 259 L C -0.308 176.686 176.870 0.207 0.000 1.024 259 L CA -0.626 54.248 54.840 0.057 0.000 0.810 259 L CB 1.354 43.421 42.059 0.014 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.174 123.099 119.800 0.207 0.000 2.379 260 Q HA 0.620 4.960 4.340 -0.000 0.000 0.278 260 Q C -1.562 174.392 176.000 -0.077 0.000 1.068 260 Q CA -0.868 55.042 55.803 0.179 0.000 0.816 260 Q CB 2.973 31.826 28.738 0.193 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.966 123.016 121.223 -0.288 0.000 2.280 261 L HA 0.871 5.211 4.340 -0.000 0.000 0.287 261 L C -1.337 175.380 176.870 -0.254 0.000 1.023 261 L CA -0.510 54.060 54.840 -0.449 0.000 0.819 261 L CB 1.181 42.724 42.059 -0.859 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.410 129.043 122.820 -0.312 0.000 2.343 262 A HA 0.686 5.006 4.320 -0.000 0.000 0.316 262 A C -0.753 176.673 177.584 -0.263 0.000 1.104 262 A CA -0.575 51.100 52.037 -0.602 0.000 0.768 262 A CB 1.029 19.551 19.000 -0.797 0.000 1.213 262 A HN 0.715 nan 8.150 nan 0.000 0.456 263 I N 4.202 124.623 120.570 -0.248 0.000 2.306 263 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 263 I C -1.889 174.263 176.117 0.058 0.000 1.036 263 I CA -1.927 59.373 61.300 -0.001 0.000 1.221 263 I CB 1.809 39.839 38.000 0.049 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.128 nan 4.420 nan 0.000 0.235 264 P C -0.609 176.612 177.300 -0.133 0.000 1.765 264 P CA 0.098 63.179 63.100 -0.031 0.000 1.034 264 P CB -0.080 31.627 31.700 0.011 0.000 1.984 265 R N 0.828 121.272 120.500 -0.093 0.000 2.561 265 R HA 0.281 4.621 4.340 -0.000 0.000 0.266 265 R C -0.428 175.847 176.300 -0.042 0.000 1.091 265 R CA -0.744 55.315 56.100 -0.069 0.000 0.927 265 R CB 1.792 32.072 30.300 -0.034 0.000 1.240 265 R HN 0.246 nan 8.270 nan 0.000 0.449 266 E N 2.162 122.338 120.200 -0.041 0.000 2.344 266 E HA 0.002 4.352 4.350 -0.000 0.000 0.270 266 E C -0.033 176.569 176.600 0.004 0.000 1.021 266 E CA -0.067 56.325 56.400 -0.014 0.000 0.887 266 E CB 0.438 30.127 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.575 120.285 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.141 174.378 175.510 0.015 0.000 1.016 267 N CA 0.541 53.600 53.050 0.015 0.000 0.747 267 N CB -0.575 37.918 38.487 0.011 0.000 0.895 267 N HN 0.561 nan 8.380 nan 0.000 0.543 268 A N 1.341 124.173 122.820 0.020 0.000 2.498 268 A HA 0.127 4.447 4.320 -0.000 0.000 0.239 268 A C 0.674 178.276 177.584 0.029 0.000 1.068 268 A CA 0.252 52.314 52.037 0.040 0.000 0.766 268 A CB 0.387 19.427 19.000 0.068 0.000 1.003 268 A HN 0.341 nan 8.150 nan 0.000 0.497 269 Q N 1.643 121.474 119.800 0.052 0.000 2.456 269 Q HA 0.422 4.762 4.340 -0.000 0.000 0.234 269 Q C -0.172 175.840 176.000 0.021 0.000 1.061 269 Q CA 0.173 55.994 55.803 0.030 0.000 0.896 269 Q CB 0.423 29.183 28.738 0.037 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.367 118.173 120.570 -0.049 0.000 3.170 270 I HA 0.692 4.862 4.170 -0.000 0.000 0.312 270 I C -0.106 175.945 176.117 -0.111 0.000 1.085 270 I CA -1.148 60.071 61.300 -0.136 0.000 0.999 270 I CB 2.125 39.964 38.000 -0.268 0.000 1.233 270 I HN 0.127 nan 8.210 nan 0.000 0.467 271 S N 1.279 116.900 115.700 -0.131 0.000 2.525 271 S HA 0.576 5.046 4.470 -0.000 0.000 0.290 271 S C 0.008 174.555 174.600 -0.088 0.000 1.152 271 S CA -0.786 57.367 58.200 -0.078 0.000 1.072 271 S CB 0.922 64.094 63.200 -0.047 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.179 124.367 121.223 -0.057 0.000 2.928 272 L HA 0.358 4.698 4.340 -0.000 0.000 0.246 272 L C -0.351 176.522 176.870 0.005 0.000 1.239 272 L CA -0.262 54.545 54.840 -0.054 0.000 1.035 272 L CB 0.034 42.051 42.059 -0.070 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.729 121.146 120.400 0.029 0.000 2.308 273 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 273 D C 1.243 177.619 176.300 0.127 0.000 1.127 273 D CA 0.121 54.161 54.000 0.067 0.000 0.876 273 D CB 2.278 43.115 40.800 0.062 0.000 1.176 273 D HN 0.174 nan 8.370 nan 0.000 0.446 274 G N 1.748 110.635 108.800 0.145 0.000 2.586 274 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G C 0.824 175.880 174.900 0.261 0.000 1.128 274 G CA 0.298 45.527 45.100 0.216 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.797 119.733 120.400 0.215 0.000 2.369 275 D HA 0.096 4.736 4.640 -0.000 0.000 0.211 275 D C 1.403 177.911 176.300 0.346 0.000 1.077 275 D CA -0.099 54.030 54.000 0.216 0.000 0.842 275 D CB 0.420 41.293 40.800 0.122 0.000 0.947 275 D HN 0.164 nan 8.370 nan 0.000 0.509 276 V N -0.646 119.477 119.914 0.348 0.000 3.408 276 V HA 0.189 4.309 4.120 -0.000 0.000 0.263 276 V C -0.267 175.903 176.094 0.126 0.000 1.503 276 V CA 0.737 63.194 62.300 0.263 0.000 1.046 276 V CB 0.993 32.894 31.823 0.130 0.000 0.851 276 V HN 0.130 nan 8.190 nan 0.000 0.435 277 T N 3.004 117.665 114.554 0.179 0.000 2.963 277 T HA 0.607 4.957 4.350 -0.000 0.000 0.328 277 T C -0.975 173.918 174.700 0.323 0.000 1.048 277 T CA -0.181 61.940 62.100 0.035 0.000 1.033 277 T CB 0.464 69.316 68.868 -0.027 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.132 121.248 119.950 0.278 0.000 2.664 278 F HA 0.934 5.461 4.527 0.000 0.000 0.317 278 F C -1.710 174.086 175.800 -0.007 0.000 1.108 278 F CA -2.040 56.087 58.000 0.213 0.000 0.957 278 F CB 1.390 40.506 39.000 0.194 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.634 120.350 119.950 -0.389 0.000 2.604 279 F HA 0.827 5.354 4.527 0.000 0.000 0.316 279 F C -0.768 174.603 175.800 -0.715 0.000 1.136 279 F CA -1.079 56.496 58.000 -0.708 0.000 0.989 279 F CB 1.818 40.073 39.000 -1.242 0.000 1.258 279 F HN 1.001 nan 8.300 nan 0.000 0.451 280 G N 2.399 110.448 108.800 -1.253 0.000 2.660 280 G HA2 0.838 4.798 3.960 -0.000 0.000 0.290 280 G HA3 0.838 4.798 3.960 -0.000 0.000 0.290 280 G C -2.401 171.791 174.900 -1.179 0.000 1.432 280 G CA -0.366 43.973 45.100 -1.269 0.000 0.807 280 G HN 1.182 nan 8.290 nan 0.000 0.485 281 A N -0.559 121.934 122.820 -0.544 0.000 2.475 281 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 281 A C -1.724 175.967 177.584 0.178 0.000 1.059 281 A CA -0.618 51.330 52.037 -0.148 0.000 0.710 281 A CB 2.095 20.956 19.000 -0.232 0.000 1.288 281 A HN 1.774 nan 8.150 nan 0.000 0.408 282 L N 0.911 122.366 121.223 0.388 0.000 2.385 282 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 282 L C -0.315 176.738 176.870 0.305 0.000 0.990 282 L CA -0.361 54.698 54.840 0.364 0.000 0.821 282 L CB 1.774 44.083 42.059 0.416 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.220 125.681 120.400 0.102 0.000 2.276 283 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 283 K C -0.992 175.500 176.600 -0.181 0.000 1.062 283 K CA -0.480 55.600 56.287 -0.344 0.000 0.918 283 K CB 0.564 32.775 32.500 -0.482 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.147 126.267 121.223 -0.171 0.000 2.436 284 L HA 0.218 4.558 4.340 -0.000 0.000 0.265 284 L C 0.627 177.455 176.870 -0.070 0.000 1.168 284 L CA -0.644 54.163 54.840 -0.055 0.000 0.815 284 L CB 0.444 42.513 42.059 0.016 0.000 1.109 284 L HN 0.591 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502