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_p 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 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.541 118.097 114.554 0.004 0.000 2.893 143 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 143 T C -0.689 174.017 174.700 0.010 0.000 1.028 143 T CA -0.525 61.580 62.100 0.009 0.000 0.995 143 T CB 2.407 71.286 68.868 0.018 0.000 1.051 143 T HN 0.683 nan 8.240 nan 0.000 0.470 144 Q N 2.385 122.195 119.800 0.018 0.000 2.390 144 Q HA 0.230 4.570 4.340 -0.000 0.000 0.249 144 Q C -0.702 175.332 176.000 0.055 0.000 0.996 144 Q CA -0.684 55.132 55.803 0.021 0.000 0.899 144 Q CB 0.620 29.373 28.738 0.024 0.000 1.216 144 Q HN 0.516 nan 8.270 nan 0.000 0.465 145 D N 1.763 122.193 120.400 0.050 0.000 2.362 145 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 145 D C -0.106 176.268 176.300 0.124 0.000 1.132 145 D CA 0.051 54.103 54.000 0.086 0.000 0.907 145 D CB 0.815 41.661 40.800 0.077 0.000 1.195 145 D HN 0.605 nan 8.370 nan 0.000 0.429 146 C N -0.008 119.372 119.300 0.134 0.000 3.289 146 C HA 0.753 5.213 4.460 -0.000 0.000 0.354 146 C C -1.216 173.723 174.990 -0.086 0.000 1.201 146 C CA -1.171 57.915 59.018 0.114 0.000 1.199 146 C CB 0.054 27.929 27.740 0.225 0.000 1.511 146 C HN 0.689 nan 8.230 nan 0.000 0.506 147 L N 1.451 122.520 121.223 -0.257 0.000 2.445 147 L HA 0.801 5.141 4.340 -0.000 0.000 0.262 147 L C -0.966 175.529 176.870 -0.625 0.000 0.974 147 L CA -0.075 54.442 54.840 -0.538 0.000 0.822 147 L CB 2.012 43.861 42.059 -0.351 0.000 1.339 147 L HN 1.041 nan 8.230 nan 0.000 0.409 148 Q N 3.764 123.077 119.800 -0.811 0.000 2.372 148 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 148 Q C -2.101 173.698 176.000 -0.334 0.000 1.078 148 Q CA -0.719 54.789 55.803 -0.491 0.000 0.806 148 Q CB 2.403 30.983 28.738 -0.264 0.000 1.332 148 Q HN 0.730 nan 8.270 nan 0.000 0.435 149 L N 4.404 125.456 121.223 -0.285 0.000 2.354 149 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 149 L C -0.426 176.491 176.870 0.079 0.000 1.005 149 L CA -1.056 53.693 54.840 -0.152 0.000 0.819 149 L CB 1.973 43.794 42.059 -0.395 0.000 1.311 149 L HN 0.669 nan 8.230 nan 0.000 0.423 150 I N -0.863 119.902 120.570 0.325 0.000 2.828 150 I HA 0.817 4.987 4.170 -0.000 0.000 0.302 150 I C 0.029 176.486 176.117 0.566 0.000 1.101 150 I CA -1.017 60.567 61.300 0.474 0.000 1.031 150 I CB 2.060 40.240 38.000 0.301 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.498 125.588 122.820 0.451 0.000 2.540 151 A HA 0.096 4.416 4.320 -0.000 0.000 0.239 151 A C -0.265 177.369 177.584 0.083 0.000 1.061 151 A CA 0.301 52.404 52.037 0.110 0.000 0.758 151 A CB -0.137 18.853 19.000 -0.018 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.669 122.070 120.400 0.002 0.000 2.467 152 D HA 0.293 4.933 4.640 -0.000 0.000 0.220 152 D C 1.205 177.495 176.300 -0.017 0.000 1.103 152 D CA 0.324 54.334 54.000 0.017 0.000 0.886 152 D CB 0.334 41.145 40.800 0.019 0.000 1.025 152 D HN 0.379 nan 8.370 nan 0.000 0.514 153 S N 2.661 118.361 115.700 -0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 153 S C 1.119 175.713 174.600 -0.010 0.000 0.981 153 S CA 0.387 58.581 58.200 -0.010 0.000 0.948 153 S CB 0.007 63.210 63.200 0.005 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.088 121.285 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.119 176.474 176.600 -0.011 0.000 1.049 154 E CA 0.268 56.666 56.400 -0.003 0.000 0.870 154 E CB 0.392 30.095 29.700 0.006 0.000 0.944 154 E HN 0.444 nan 8.360 nan 0.000 0.492 155 T N 2.168 116.709 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 155 T C -2.577 172.097 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.030 0.000 1.003 155 T CB 2.660 71.507 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.270 nan 4.420 nan 0.000 0.284 156 P C -0.178 177.090 177.300 -0.053 0.000 1.258 156 P CA -0.472 62.604 63.100 -0.040 0.000 0.824 156 P CB 0.318 32.003 31.700 -0.025 0.000 1.038 157 T N -0.213 114.307 114.554 -0.057 0.000 2.946 157 T HA 0.174 4.524 4.350 -0.000 0.000 0.311 157 T C 0.696 175.383 174.700 -0.022 0.000 1.063 157 T CA -0.326 61.738 62.100 -0.061 0.000 1.139 157 T CB -0.296 68.540 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.962 123.532 120.570 0.000 0.000 2.371 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 158 I C 0.549 176.734 176.117 0.113 0.000 1.028 158 I CA -0.641 60.680 61.300 0.036 0.000 1.345 158 I CB 0.870 38.881 38.000 0.017 0.000 1.407 158 I HN 0.533 nan 8.210 nan 0.000 0.501 159 Q N 6.916 126.764 119.800 0.080 0.000 2.290 159 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 159 Q C -0.576 175.493 176.000 0.116 0.000 0.941 159 Q CA -0.359 55.510 55.803 0.109 0.000 0.912 159 Q CB 2.127 30.900 28.738 0.059 0.000 1.244 159 Q HN 0.516 nan 8.270 nan 0.000 0.441 160 K N 0.858 121.379 120.400 0.200 0.000 3.309 160 K HA 0.280 4.600 4.320 -0.000 0.000 0.187 160 K C -0.310 176.413 176.600 0.206 0.000 1.085 160 K CA -0.265 56.125 56.287 0.173 0.000 0.867 160 K CB 1.040 33.633 32.500 0.155 0.000 0.846 160 K HN 0.930 nan 8.250 nan 0.000 0.522 161 G N 1.015 109.893 108.800 0.130 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.379 175.318 174.900 0.064 0.000 0.563 161 G CA 0.388 45.538 45.100 0.083 0.000 0.945 161 G HN 0.367 nan 8.290 nan 0.000 0.470 162 S N 0.214 115.889 115.700 -0.042 0.000 1.811 162 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 162 S C 0.809 175.213 174.600 -0.325 0.000 0.947 162 S CA 2.091 60.152 58.200 -0.233 0.000 1.485 162 S CB -1.253 61.719 63.200 -0.380 0.000 1.892 162 S HN 1.363 nan 8.310 nan 0.000 0.542 163 Y N 1.036 121.361 120.300 0.041 0.000 2.528 163 Y HA 0.638 5.188 4.550 -0.000 0.000 0.335 163 Y C 0.525 176.432 175.900 0.012 0.000 1.093 163 Y CA -0.610 57.478 58.100 -0.019 0.000 1.134 163 Y CB 1.704 40.150 38.460 -0.023 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.971 117.553 114.554 0.047 0.000 2.841 164 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 164 T C -1.278 173.327 174.700 -0.158 0.000 0.991 164 T CA -0.680 61.443 62.100 0.039 0.000 0.966 164 T CB 0.249 69.121 68.868 0.006 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.576 121.499 119.950 -0.045 0.000 2.450 165 F HA 0.577 5.104 4.527 -0.000 0.000 0.332 165 F C 0.316 175.965 175.800 -0.251 0.000 1.093 165 F CA -1.152 56.778 58.000 -0.117 0.000 1.003 165 F CB 1.209 40.155 39.000 -0.089 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.543 124.274 119.914 -0.306 0.000 2.583 166 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 166 V C -2.014 173.567 176.094 -0.855 0.000 1.051 166 V CA -1.632 60.259 62.300 -0.681 0.000 1.010 166 V CB 1.021 32.136 31.823 -1.181 0.000 0.988 166 V HN 0.491 nan 8.190 nan 0.000 0.478 167 P HA 0.145 nan 4.420 nan 0.000 0.284 167 P C -0.919 176.150 177.300 -0.385 0.000 1.343 167 P CA -0.366 62.512 63.100 -0.370 0.000 0.826 167 P CB 0.246 31.831 31.700 -0.191 0.000 0.956 168 W N 4.053 125.376 121.300 0.039 0.000 2.237 168 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 168 W C 0.120 176.659 176.519 0.034 0.000 1.230 168 W CA -0.766 56.608 57.345 0.047 0.000 1.253 168 W CB 0.791 30.295 29.460 0.073 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.684 125.124 121.223 0.360 0.000 2.410 169 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 169 L C -0.996 175.977 176.870 0.172 0.000 0.983 169 L CA -1.078 53.883 54.840 0.201 0.000 0.822 169 L CB 1.335 43.487 42.059 0.155 0.000 1.285 169 L HN 0.361 nan 8.230 nan 0.000 0.409 170 L N 3.346 124.630 121.223 0.102 0.000 2.534 170 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 170 L C 1.199 178.108 176.870 0.065 0.000 1.178 170 L CA 1.018 55.885 54.840 0.045 0.000 0.907 170 L CB 0.996 43.066 42.059 0.018 0.000 1.164 170 L HN 0.896 nan 8.230 nan 0.000 0.482 171 S N 5.134 120.864 115.700 0.049 0.000 2.371 171 S HA 0.201 4.671 4.470 -0.000 0.000 0.221 171 S C 0.027 174.769 174.600 0.236 0.000 1.036 171 S CA 0.700 58.981 58.200 0.136 0.000 0.965 171 S CB -0.051 63.243 63.200 0.158 0.000 0.845 171 S HN 0.684 nan 8.310 nan 0.000 0.475 172 F N -0.169 119.788 119.950 0.011 0.000 2.725 172 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 172 F C -1.402 174.398 175.800 0.001 0.000 1.121 172 F CA -1.201 56.804 58.000 0.008 0.000 0.978 172 F CB 0.839 39.845 39.000 0.010 0.000 1.274 172 F HN -0.062 nan 8.300 nan 0.000 0.440 173 K N 3.978 124.410 120.400 0.054 0.000 2.507 173 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 173 K C -1.708 174.987 176.600 0.158 0.000 0.943 173 K CA -0.762 55.493 56.287 -0.054 0.000 0.808 173 K CB 1.983 34.455 32.500 -0.047 0.000 1.142 173 K HN 1.025 nan 8.250 nan 0.000 0.426 174 R N 3.040 123.645 120.500 0.175 0.000 2.534 174 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 174 R C -0.373 175.995 176.300 0.113 0.000 0.961 174 R CA 0.464 56.686 56.100 0.203 0.000 0.871 174 R CB 1.523 32.013 30.300 0.316 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.404 110.254 108.800 0.082 0.000 2.615 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G C 0.050 174.977 174.900 0.045 0.000 1.339 175 G CA 0.015 45.150 45.100 0.060 0.000 0.884 175 G HN 0.767 nan 8.290 nan 0.000 0.559 176 S N -1.704 114.021 115.700 0.042 0.000 2.733 176 S HA 0.595 5.065 4.470 -0.000 0.000 0.247 176 S C 2.000 176.624 174.600 0.040 0.000 1.043 176 S CA 1.104 59.323 58.200 0.033 0.000 1.066 176 S CB 0.870 64.086 63.200 0.027 0.000 1.045 176 S HN 2.123 nan 8.310 nan 0.000 0.586 177 A N 1.499 124.360 122.820 0.067 0.000 2.016 177 A HA 0.484 4.804 4.320 -0.000 0.000 0.217 177 A C 0.724 178.366 177.584 0.097 0.000 1.162 177 A CA 0.550 52.656 52.037 0.114 0.000 0.662 177 A CB -0.241 18.870 19.000 0.185 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.804 120.448 121.223 0.048 0.000 2.354 178 L HA 0.618 4.957 4.340 -0.000 0.000 0.269 178 L C -0.486 176.344 176.870 -0.067 0.000 1.005 178 L CA -0.508 54.309 54.840 -0.038 0.000 0.819 178 L CB 2.158 44.179 42.059 -0.063 0.000 1.311 178 L HN 0.200 nan 8.230 nan 0.000 0.423 179 E N 0.753 120.895 120.200 -0.096 0.000 2.408 179 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 179 E C -1.586 174.954 176.600 -0.101 0.000 0.935 179 E CA -0.769 55.581 56.400 -0.082 0.000 0.775 179 E CB 2.948 32.615 29.700 -0.054 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.340 122.492 120.200 -0.079 0.000 2.197 180 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 180 E C -1.260 175.320 176.600 -0.033 0.000 0.995 180 E CA -0.311 56.051 56.400 -0.064 0.000 0.808 180 E CB 1.140 30.815 29.700 -0.042 0.000 1.093 180 E HN 0.280 nan 8.360 nan 0.000 0.394 181 K N 4.405 124.792 120.400 -0.023 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.050 175.550 176.600 0.000 0.000 0.971 181 K CA -0.278 56.000 56.287 -0.015 0.000 0.858 181 K CB 0.750 33.232 32.500 -0.030 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.223 123.427 120.200 0.006 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.446 176.173 176.600 0.032 0.000 1.282 182 E CA 0.721 57.124 56.400 0.005 0.000 0.707 182 E CB -1.114 28.574 29.700 -0.020 0.000 1.150 182 E HN 0.907 nan 8.360 nan 0.000 0.362 183 N N -0.699 118.053 118.700 0.087 0.000 2.782 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 183 N C -0.716 174.956 175.510 0.270 0.000 1.101 183 N CA 1.777 54.948 53.050 0.202 0.000 0.764 183 N CB -0.168 38.406 38.487 0.145 0.000 1.122 183 N HN 0.350 nan 8.380 nan 0.000 0.561 184 K N 0.100 120.584 120.400 0.141 0.000 2.444 184 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 184 K C -0.259 176.345 176.600 0.008 0.000 0.993 184 K CA -0.683 55.677 56.287 0.121 0.000 0.847 184 K CB 1.711 34.251 32.500 0.066 0.000 1.340 184 K HN -0.003 nan 8.250 nan 0.000 0.446 185 I N 2.636 123.173 120.570 -0.055 0.000 2.315 185 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 185 I C -0.747 175.271 176.117 -0.165 0.000 1.006 185 I CA -0.821 60.361 61.300 -0.196 0.000 1.265 185 I CB 0.904 38.663 38.000 -0.401 0.000 1.387 185 I HN 0.253 nan 8.210 nan 0.000 0.475 186 L N 8.584 129.717 121.223 -0.150 0.000 2.282 186 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 186 L C -0.385 176.387 176.870 -0.162 0.000 1.033 186 L CA -0.280 54.479 54.840 -0.135 0.000 0.807 186 L CB 1.511 43.515 42.059 -0.091 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.321 126.121 119.914 -0.190 0.000 2.530 187 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 187 V C 0.775 176.812 176.094 -0.094 0.000 1.048 187 V CA -0.372 61.808 62.300 -0.200 0.000 0.997 187 V CB 0.981 32.636 31.823 -0.279 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.791 123.173 120.400 -0.030 0.000 2.402 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 188 K C -0.010 176.608 176.600 0.030 0.000 1.056 188 K CA 0.095 56.379 56.287 -0.005 0.000 1.069 188 K CB 1.201 33.701 32.500 -0.001 0.000 0.888 188 K HN 0.701 nan 8.250 nan 0.000 0.546 189 E N 0.937 121.186 120.200 0.082 0.000 2.287 189 E HA 0.175 4.525 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 -0.245 56.215 56.400 0.100 0.000 0.788 189 E CB 1.895 31.655 29.700 0.101 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.555 116.159 114.554 0.083 0.000 2.946 190 T HA 0.458 4.808 4.350 -0.000 0.000 0.311 190 T C 0.341 175.086 174.700 0.074 0.000 1.063 190 T CA 0.486 62.633 62.100 0.078 0.000 1.139 190 T CB 0.806 69.684 68.868 0.017 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.131 109.982 108.800 0.085 0.000 2.317 191 G HA2 0.374 4.334 3.960 -0.000 0.000 0.293 191 G HA3 0.374 4.334 3.960 -0.000 0.000 0.293 191 G C -2.241 172.572 174.900 -0.146 0.000 1.287 191 G CA -0.987 44.050 45.100 -0.105 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.143 120.105 120.300 -0.085 0.000 2.326 192 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 192 Y C -0.117 175.711 175.900 -0.119 0.000 1.023 192 Y CA -0.235 57.884 58.100 0.033 0.000 1.143 192 Y CB 1.314 39.789 38.460 0.026 0.000 1.183 192 Y HN 0.369 nan 8.280 nan 0.000 0.485 193 F N 2.771 122.870 119.950 0.247 0.000 2.579 193 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 193 F C -0.857 175.114 175.800 0.285 0.000 1.058 193 F CA -1.494 56.634 58.000 0.214 0.000 0.944 193 F CB 1.321 40.389 39.000 0.112 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 4.062 124.207 119.950 0.324 0.000 2.332 194 F HA 0.659 5.186 4.527 -0.000 0.000 0.368 194 F C -0.885 175.080 175.800 0.275 0.000 1.110 194 F CA -1.022 57.127 58.000 0.249 0.000 1.087 194 F CB 0.166 39.278 39.000 0.186 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.545 127.955 120.570 -0.266 0.000 2.392 195 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 195 I C -1.064 174.760 176.117 -0.488 0.000 0.985 195 I CA -1.046 60.095 61.300 -0.264 0.000 1.221 195 I CB 1.396 39.393 38.000 -0.005 0.000 1.366 195 I HN 0.595 nan 8.210 nan 0.000 0.467 196 Y N 2.744 122.808 120.300 -0.393 0.000 2.562 196 Y HA 0.920 5.470 4.550 -0.000 0.000 0.345 196 Y C -0.519 175.299 175.900 -0.137 0.000 1.045 196 Y CA -1.204 56.650 58.100 -0.410 0.000 1.028 196 Y CB 1.822 40.088 38.460 -0.323 0.000 1.297 196 Y HN 0.625 nan 8.280 nan 0.000 0.463 197 G N 1.701 110.362 108.800 -0.230 0.000 2.755 197 G HA2 0.488 4.448 3.960 -0.000 0.000 0.297 197 G HA3 0.488 4.448 3.960 -0.000 0.000 0.297 197 G C -2.584 172.108 174.900 -0.348 0.000 1.441 197 G CA -0.959 44.021 45.100 -0.201 0.000 0.964 197 G HN 0.893 nan 8.290 nan 0.000 0.540 198 Q N 0.729 120.196 119.800 -0.556 0.000 2.359 198 Q HA 0.730 5.070 4.340 -0.000 0.000 0.274 198 Q C -1.778 173.937 176.000 -0.475 0.000 1.074 198 Q CA -0.728 54.808 55.803 -0.447 0.000 0.810 198 Q CB 2.924 31.369 28.738 -0.488 0.000 1.342 198 Q HN 0.485 nan 8.270 nan 0.000 0.427 199 V N 3.400 123.142 119.914 -0.288 0.000 2.789 199 V HA 0.448 4.568 4.120 -0.000 0.000 0.311 199 V C -1.178 174.706 176.094 -0.351 0.000 1.073 199 V CA -0.909 61.151 62.300 -0.401 0.000 0.921 199 V CB 1.855 33.302 31.823 -0.627 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 5.029 126.040 121.223 -0.353 0.000 2.262 200 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 200 L C -1.063 175.620 176.870 -0.312 0.000 1.035 200 L CA -0.055 54.665 54.840 -0.200 0.000 0.820 200 L CB 0.304 42.320 42.059 -0.072 0.000 1.204 200 L HN 0.537 nan 8.230 nan 0.000 0.424 201 Y N 2.520 122.826 120.300 0.011 0.000 2.313 201 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 201 Y C 1.368 177.268 175.900 -0.000 0.000 1.071 201 Y CA -0.013 58.086 58.100 -0.001 0.000 1.169 201 Y CB 1.470 39.927 38.460 -0.005 0.000 1.192 201 Y HN 0.671 nan 8.280 nan 0.000 0.487 202 T N -2.343 112.282 114.554 0.119 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.376 174.367 174.700 0.072 0.000 1.008 202 T CA -0.561 61.583 62.100 0.073 0.000 0.929 202 T CB -0.164 68.724 68.868 0.033 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.273 121.735 120.400 0.104 0.000 2.255 203 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 203 D C 0.729 177.055 176.300 0.044 0.000 1.078 203 D CA -0.384 53.659 54.000 0.071 0.000 0.896 203 D CB 2.001 42.852 40.800 0.087 0.000 1.194 203 D HN 0.041 nan 8.370 nan 0.000 0.429 204 K N 0.660 121.081 120.400 0.035 0.000 2.418 204 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 204 K C 0.331 176.953 176.600 0.036 0.000 1.035 204 K CA 0.221 56.528 56.287 0.032 0.000 1.003 204 K CB -0.019 32.499 32.500 0.030 0.000 0.793 204 K HN 0.349 nan 8.250 nan 0.000 0.494 205 T N 1.023 115.596 114.554 0.032 0.000 2.934 205 T HA -0.130 4.220 4.350 -0.000 0.000 0.321 205 T C 0.920 175.649 174.700 0.049 0.000 1.080 205 T CA 0.589 62.722 62.100 0.056 0.000 1.132 205 T CB 0.167 69.045 68.868 0.016 0.000 1.039 205 T HN 0.401 nan 8.240 nan 0.000 0.543 206 Y N 1.330 121.607 120.300 -0.038 0.000 2.298 206 Y HA 0.181 4.731 4.550 -0.000 0.000 0.287 206 Y C 0.626 176.493 175.900 -0.056 0.000 1.164 206 Y CA 0.492 58.569 58.100 -0.039 0.000 1.229 206 Y CB 0.081 38.520 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.400 123.685 122.820 -0.890 0.000 2.465 207 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 207 A C -0.946 176.304 177.584 -0.557 0.000 1.041 207 A CA -0.920 50.636 52.037 -0.801 0.000 0.718 207 A CB 1.036 19.340 19.000 -1.160 0.000 1.266 207 A HN 0.196 nan 8.150 nan 0.000 0.403 208 M N 0.938 120.238 119.600 -0.500 0.000 2.777 208 M HA 0.900 5.380 4.480 -0.000 0.000 0.307 208 M C 0.519 176.344 176.300 -0.792 0.000 1.228 208 M CA -0.067 54.832 55.300 -0.668 0.000 0.871 208 M CB 1.665 33.756 32.600 -0.848 0.000 1.721 208 M HN 1.639 nan 8.290 nan 0.000 0.487 209 G N 0.105 108.331 108.800 -0.957 0.000 0.000 209 G HA2 0.448 4.408 3.960 -0.000 0.000 0.000 209 G HA3 0.448 4.408 3.960 -0.000 0.000 0.000 209 G C -1.994 172.854 174.900 -0.088 0.000 0.000 209 G CA -0.765 44.024 45.100 -0.518 0.000 0.000 209 G HN 1.094 nan 8.290 nan 0.000 0.000 210 H N -2.121 116.954 119.070 0.008 0.000 2.960 210 H HA 0.837 5.393 4.556 -0.000 0.000 0.338 210 H C -0.964 174.344 175.328 -0.033 0.000 1.261 210 H CA -1.296 54.756 56.048 0.007 0.000 1.136 210 H CB 1.538 31.322 29.762 0.037 0.000 1.875 210 H HN 0.564 nan 8.280 nan 0.000 0.550 211 L N 1.361 122.622 121.223 0.065 0.000 2.362 211 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 211 L C -0.762 176.113 176.870 0.009 0.000 0.998 211 L CA -0.854 53.990 54.840 0.008 0.000 0.820 211 L CB 2.137 44.181 42.059 -0.024 0.000 1.270 211 L HN 0.523 nan 8.230 nan 0.000 0.415 212 I N 3.180 123.778 120.570 0.048 0.000 2.307 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 212 I C -0.159 175.967 176.117 0.014 0.000 1.054 212 I CA -0.146 61.182 61.300 0.047 0.000 1.218 212 I CB 1.010 39.145 38.000 0.225 0.000 1.398 212 I HN 0.650 nan 8.210 nan 0.000 0.475 213 Q N 5.917 125.710 119.800 -0.013 0.000 2.248 213 Q HA 0.602 4.942 4.340 -0.000 0.000 0.263 213 Q C -0.433 175.559 176.000 -0.015 0.000 1.007 213 Q CA -0.983 54.799 55.803 -0.034 0.000 0.877 213 Q CB 2.758 31.466 28.738 -0.050 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.080 121.554 120.500 -0.043 0.000 2.480 214 R HA 0.315 4.655 4.340 -0.000 0.000 0.306 214 R C -1.196 175.077 176.300 -0.045 0.000 0.958 214 R CA -0.572 55.500 56.100 -0.047 0.000 0.861 214 R CB 0.945 31.205 30.300 -0.066 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.404 124.777 120.400 -0.046 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.611 175.955 176.600 -0.056 0.000 1.083 215 K CA -0.473 55.787 56.287 -0.044 0.000 0.958 215 K CB 1.375 33.850 32.500 -0.041 0.000 1.318 215 K HN 0.396 nan 8.250 nan 0.000 0.448 216 K N 1.173 121.545 120.400 -0.046 0.000 2.489 216 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 216 K C 1.030 177.594 176.600 -0.060 0.000 1.000 216 K CA -0.189 56.070 56.287 -0.047 0.000 1.012 216 K CB 0.985 33.480 32.500 -0.008 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.681 123.531 119.914 -0.107 0.000 2.878 217 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 217 V C 0.092 176.180 176.094 -0.011 0.000 1.075 217 V CA 0.948 63.180 62.300 -0.112 0.000 1.096 217 V CB -0.188 31.502 31.823 -0.222 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.494 118.523 119.070 -0.088 0.000 2.504 218 H HA 0.622 5.178 4.556 -0.000 0.000 0.322 218 H C -0.997 174.204 175.328 -0.211 0.000 1.055 218 H CA -0.769 55.174 56.048 -0.174 0.000 1.231 218 H CB 1.695 31.415 29.762 -0.071 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.894 124.640 119.914 -0.280 0.000 2.638 219 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 219 V C -0.842 174.965 176.094 -0.478 0.000 1.052 219 V CA -0.821 61.345 62.300 -0.223 0.000 0.885 219 V CB 1.449 33.207 31.823 -0.108 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.894 121.850 119.950 0.010 0.000 2.532 220 F HA 0.780 5.307 4.527 -0.000 0.000 0.321 220 F C 1.172 176.972 175.800 -0.000 0.000 1.089 220 F CA 0.414 58.412 58.000 -0.002 0.000 0.926 220 F CB 1.842 40.838 39.000 -0.006 0.000 1.168 220 F HN 0.843 nan 8.300 nan 0.000 0.459 221 G N 2.351 111.252 108.800 0.170 0.000 2.672 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 221 G C 0.555 175.494 174.900 0.065 0.000 1.286 221 G CA 0.798 45.957 45.100 0.099 0.000 1.004 221 G HN 0.892 nan 8.290 nan 0.000 0.548 222 D N 1.618 122.052 120.400 0.058 0.000 2.352 222 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 222 D C 0.722 177.048 176.300 0.044 0.000 1.148 222 D CA 0.486 54.510 54.000 0.040 0.000 0.844 222 D CB -0.306 40.513 40.800 0.031 0.000 0.933 222 D HN 0.676 nan 8.370 nan 0.000 0.507 223 E N 0.187 120.426 120.200 0.064 0.000 2.418 223 E HA 0.172 4.521 4.350 -0.000 0.000 0.261 223 E C -0.085 176.537 176.600 0.037 0.000 1.070 223 E CA -0.193 56.245 56.400 0.064 0.000 0.931 223 E CB 1.074 30.838 29.700 0.106 0.000 0.954 223 E HN 0.268 nan 8.360 nan 0.000 0.439 224 L N 1.989 123.230 121.223 0.030 0.000 2.289 224 L HA 0.066 4.406 4.340 -0.000 0.000 0.285 224 L C 1.452 178.328 176.870 0.010 0.000 1.049 224 L CA -0.189 54.660 54.840 0.016 0.000 0.804 224 L CB 1.417 43.483 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.697 118.398 115.700 0.000 0.000 2.453 225 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 225 S C 0.294 174.885 174.600 -0.015 0.000 1.005 225 S CA 0.141 58.336 58.200 -0.009 0.000 0.949 225 S CB -0.058 63.132 63.200 -0.017 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.182 123.397 121.223 -0.013 0.000 2.305 226 L HA 0.637 4.976 4.340 -0.000 0.000 0.284 226 L C -1.146 175.709 176.870 -0.025 0.000 1.013 226 L CA -0.565 54.262 54.840 -0.023 0.000 0.819 226 L CB 1.812 43.857 42.059 -0.023 0.000 1.227 226 L HN 0.018 nan 8.230 nan 0.000 0.417 227 V N 3.411 123.302 119.914 -0.038 0.000 2.555 227 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 227 V C -0.031 176.017 176.094 -0.077 0.000 1.038 227 V CA -0.607 61.662 62.300 -0.051 0.000 0.887 227 V CB 2.101 33.891 31.823 -0.055 0.000 0.991 227 V HN 0.764 nan 8.190 nan 0.000 0.434 228 T N 6.202 120.706 114.554 -0.083 0.000 2.727 228 T HA 0.390 4.740 4.350 -0.000 0.000 0.298 228 T C 1.202 175.784 174.700 -0.196 0.000 0.942 228 T CA -0.187 61.851 62.100 -0.104 0.000 0.997 228 T CB 0.747 69.575 68.868 -0.066 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.360 123.396 121.223 -0.312 0.000 2.049 229 L HA 0.252 4.592 4.340 -0.000 0.000 0.203 229 L C -0.113 176.144 176.870 -1.022 0.000 1.074 229 L CA 1.178 55.570 54.840 -0.746 0.000 0.749 229 L CB 0.015 41.513 42.059 -0.935 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.070 118.872 119.950 -0.014 0.000 2.601 230 F HA 0.505 5.032 4.527 -0.000 0.000 0.309 230 F C -0.256 175.510 175.800 -0.057 0.000 1.089 230 F CA -1.034 56.950 58.000 -0.027 0.000 0.940 230 F CB 1.472 40.455 39.000 -0.029 0.000 1.273 230 F HN -0.146 nan 8.300 nan 0.000 0.450 231 R N 0.864 121.423 120.500 0.099 0.000 2.574 231 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 231 R C -1.994 174.239 176.300 -0.112 0.000 1.004 231 R CA -0.516 55.558 56.100 -0.043 0.000 0.895 231 R CB 1.404 31.672 30.300 -0.053 0.000 1.191 231 R HN 0.801 nan 8.270 nan 0.000 0.444 232 c N 4.657 123.071 118.600 -0.310 0.000 2.358 232 c HA 0.787 5.357 4.570 -0.000 0.000 0.342 232 c C -0.095 173.818 174.090 -0.295 0.000 1.234 232 c CA -0.502 55.638 56.329 -0.315 0.000 1.969 232 c CB 0.342 42.532 42.510 -0.532 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.019 125.476 120.570 -0.190 0.000 2.680 233 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 233 I C -1.742 174.275 176.117 -0.167 0.000 1.244 233 I CA -0.142 61.031 61.300 -0.212 0.000 1.042 233 I CB 1.735 39.623 38.000 -0.187 0.000 1.277 233 I HN 0.575 nan 8.210 nan 0.000 0.423 234 Q N 5.655 125.324 119.800 -0.218 0.000 2.323 234 Q HA 0.441 4.781 4.340 -0.000 0.000 0.271 234 Q C -1.260 174.626 176.000 -0.190 0.000 1.048 234 Q CA -0.862 54.849 55.803 -0.153 0.000 0.792 234 Q CB 2.653 31.340 28.738 -0.085 0.000 1.280 234 Q HN 0.608 nan 8.270 nan 0.000 0.441 235 N N 2.299 120.922 118.700 -0.128 0.000 2.520 235 N HA 0.290 5.029 4.740 -0.000 0.000 0.273 235 N C -0.311 175.152 175.510 -0.078 0.000 1.155 235 N CA 0.212 53.190 53.050 -0.120 0.000 0.967 235 N CB 0.719 39.175 38.487 -0.051 0.000 1.092 235 N HN 0.395 nan 8.380 nan 0.000 0.457 236 M N 2.317 121.873 119.600 -0.074 0.000 2.578 236 M HA 0.510 4.990 4.480 -0.000 0.000 0.321 236 M C -1.980 174.324 176.300 0.007 0.000 1.182 236 M CA -1.947 53.337 55.300 -0.027 0.000 0.965 236 M CB 1.076 33.656 32.600 -0.033 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.376 nan 4.420 nan 0.000 0.297 237 P C -0.425 176.892 177.300 0.027 0.000 1.307 237 P CA -0.245 62.869 63.100 0.024 0.000 0.773 237 P CB 1.355 33.068 31.700 0.022 0.000 1.265 238 E N -1.218 118.998 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.169 176.444 176.600 0.022 0.000 1.033 238 E CA 0.427 56.842 56.400 0.025 0.000 0.886 238 E CB 0.258 29.971 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.039 113.528 114.554 0.021 0.000 2.881 239 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 239 T C 0.058 174.771 174.700 0.021 0.000 0.990 239 T CA -0.821 61.290 62.100 0.019 0.000 0.976 239 T CB 1.142 70.020 68.868 0.016 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.689 121.925 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.578 240 L C -2.454 174.433 176.870 0.029 0.000 1.299 240 L CA -0.599 54.255 54.840 0.023 0.000 0.914 240 L CB -1.476 40.596 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.235 nan 4.420 nan 0.000 0.276 241 P C -0.446 176.884 177.300 0.051 0.000 1.253 241 P CA 0.138 63.263 63.100 0.042 0.000 0.766 241 P CB 0.602 32.329 31.700 0.046 0.000 0.845 242 N N 2.280 121.013 118.700 0.055 0.000 2.751 242 N HA 0.213 4.953 4.740 -0.000 0.000 0.234 242 N C -1.328 174.225 175.510 0.073 0.000 1.403 242 N CA -0.472 52.614 53.050 0.060 0.000 0.747 242 N CB 0.254 38.768 38.487 0.045 0.000 1.326 242 N HN 0.188 nan 8.380 nan 0.000 0.532 243 N N 0.490 119.254 118.700 0.107 0.000 2.354 243 N HA 0.364 5.104 4.740 -0.000 0.000 0.287 243 N C -0.651 174.965 175.510 0.177 0.000 1.016 243 N CA -0.366 52.756 53.050 0.121 0.000 0.871 243 N CB 1.719 40.269 38.487 0.104 0.000 1.299 243 N HN 0.417 nan 8.380 nan 0.000 0.482 244 S N 0.314 116.100 115.700 0.143 0.000 2.672 244 S HA 0.603 5.073 4.470 -0.000 0.000 0.276 244 S C -0.210 174.515 174.600 0.208 0.000 1.207 244 S CA -0.559 57.730 58.200 0.149 0.000 1.002 244 S CB 1.443 64.711 63.200 0.113 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.346 121.098 118.600 0.253 0.000 2.505 245 c HA 0.661 5.231 4.570 -0.000 0.000 0.342 245 c C -1.474 172.813 174.090 0.327 0.000 1.121 245 c CA -0.573 55.929 56.329 0.289 0.000 1.306 245 c CB -0.042 42.695 42.510 0.378 0.000 1.897 245 c HN 0.914 nan 8.230 nan 0.000 0.446 246 Y N 3.694 124.071 120.300 0.130 0.000 2.429 246 Y HA 0.777 5.327 4.550 -0.000 0.000 0.342 246 Y C -0.175 175.781 175.900 0.094 0.000 1.004 246 Y CA -0.077 58.095 58.100 0.120 0.000 1.075 246 Y CB 1.777 40.305 38.460 0.114 0.000 1.214 246 Y HN 0.626 nan 8.280 nan 0.000 0.455 247 S N 3.517 119.035 115.700 -0.303 0.000 2.535 247 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 247 S C -1.840 172.453 174.600 -0.511 0.000 1.149 247 S CA 0.024 58.108 58.200 -0.193 0.000 0.888 247 S CB 0.810 63.963 63.200 -0.079 0.000 1.110 247 S HN 1.289 nan 8.310 nan 0.000 0.463 248 A N 2.165 124.722 122.820 -0.439 0.000 2.604 248 A HA 0.983 5.303 4.320 -0.000 0.000 0.295 248 A C -0.127 176.942 177.584 -0.858 0.000 1.067 248 A CA -0.124 51.494 52.037 -0.699 0.000 0.683 248 A CB 1.164 19.892 19.000 -0.453 0.000 1.281 248 A HN 1.597 nan 8.150 nan 0.000 0.407 249 G N -0.434 107.606 108.800 -1.267 0.000 2.606 249 G HA2 0.588 4.548 3.960 -0.000 0.000 0.300 249 G HA3 0.588 4.548 3.960 -0.000 0.000 0.300 249 G C -1.540 173.325 174.900 -0.059 0.000 1.360 249 G CA -0.584 44.108 45.100 -0.680 0.000 0.783 249 G HN 0.779 nan 8.290 nan 0.000 0.484 250 I N 0.631 121.415 120.570 0.357 0.000 2.460 250 I HA 0.679 4.849 4.170 -0.000 0.000 0.298 250 I C 0.344 176.744 176.117 0.472 0.000 0.989 250 I CA -0.700 60.857 61.300 0.427 0.000 1.173 250 I CB 1.885 40.095 38.000 0.349 0.000 1.338 250 I HN 0.742 nan 8.210 nan 0.000 0.456 251 A N 4.708 127.788 122.820 0.434 0.000 2.572 251 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 251 A C -1.184 176.606 177.584 0.345 0.000 1.072 251 A CA -0.762 51.472 52.037 0.329 0.000 0.691 251 A CB 1.831 20.956 19.000 0.208 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.448 121.985 120.400 0.227 0.000 2.248 252 K HA 0.670 4.990 4.320 -0.000 0.000 0.281 252 K C -1.398 175.220 176.600 0.030 0.000 1.054 252 K CA 0.086 56.393 56.287 0.033 0.000 0.903 252 K CB 0.167 32.607 32.500 -0.099 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.948 124.215 121.223 0.073 0.000 2.346 253 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 253 L C -0.259 176.604 176.870 -0.012 0.000 1.007 253 L CA -1.183 53.646 54.840 -0.018 0.000 0.818 253 L CB 1.976 43.910 42.059 -0.209 0.000 1.284 253 L HN 0.657 nan 8.230 nan 0.000 0.424 254 E N 1.290 121.448 120.200 -0.071 0.000 2.214 254 E HA 0.129 4.479 4.350 -0.000 0.000 0.274 254 E C -0.612 175.919 176.600 -0.115 0.000 0.977 254 E CA -0.558 55.793 56.400 -0.083 0.000 0.827 254 E CB 1.357 30.981 29.700 -0.127 0.000 1.130 254 E HN 0.446 nan 8.360 nan 0.000 0.394 255 E N 2.166 122.314 120.200 -0.086 0.000 2.491 255 E HA 0.092 4.442 4.350 -0.000 0.000 0.250 255 E C 0.220 176.735 176.600 -0.140 0.000 1.061 255 E CA 1.103 57.454 56.400 -0.081 0.000 0.942 255 E CB -0.330 29.346 29.700 -0.039 0.000 0.957 255 E HN 0.780 nan 8.360 nan 0.000 0.480 256 G N 4.269 112.991 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 256 G C -0.136 174.680 174.900 -0.141 0.000 0.998 256 G CA -0.099 44.920 45.100 -0.135 0.000 0.651 256 G HN 0.604 nan 8.290 nan 0.000 0.489 257 D N 1.354 121.659 120.400 -0.158 0.000 2.357 257 D HA 0.526 5.166 4.640 -0.000 0.000 0.242 257 D C 0.476 176.694 176.300 -0.136 0.000 1.153 257 D CA 0.452 54.366 54.000 -0.143 0.000 0.918 257 D CB 0.820 41.530 40.800 -0.151 0.000 1.181 257 D HN 0.533 nan 8.370 nan 0.000 0.435 258 E N 0.210 120.346 120.200 -0.107 0.000 2.266 258 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 258 E C -0.658 175.904 176.600 -0.062 0.000 0.879 258 E CA -0.684 55.663 56.400 -0.089 0.000 0.762 258 E CB 2.084 31.750 29.700 -0.057 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.750 123.943 121.223 -0.049 0.000 2.325 259 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 259 L C -0.295 176.691 176.870 0.193 0.000 1.023 259 L CA -0.625 54.243 54.840 0.047 0.000 0.811 259 L CB 1.364 43.421 42.059 -0.004 0.000 1.249 259 L HN 0.555 nan 8.230 nan 0.000 0.431 260 Q N 3.130 123.053 119.800 0.204 0.000 2.379 260 Q HA 0.621 4.961 4.340 -0.000 0.000 0.278 260 Q C -1.568 174.392 176.000 -0.067 0.000 1.068 260 Q CA -0.868 55.046 55.803 0.184 0.000 0.816 260 Q CB 2.969 31.823 28.738 0.192 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.965 123.023 121.223 -0.276 0.000 2.280 261 L HA 0.873 5.213 4.340 -0.000 0.000 0.287 261 L C -1.330 175.390 176.870 -0.249 0.000 1.023 261 L CA -0.511 54.065 54.840 -0.440 0.000 0.819 261 L CB 1.203 42.752 42.059 -0.850 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.355 128.990 122.820 -0.309 0.000 2.355 262 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 262 A C -0.758 176.670 177.584 -0.260 0.000 1.094 262 A CA -0.583 51.095 52.037 -0.599 0.000 0.764 262 A CB 1.052 19.580 19.000 -0.787 0.000 1.230 262 A HN 0.716 nan 8.150 nan 0.000 0.448 263 I N 4.057 124.483 120.570 -0.240 0.000 2.306 263 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 263 I C -1.897 174.253 176.117 0.056 0.000 1.036 263 I CA -1.939 59.362 61.300 0.001 0.000 1.221 263 I CB 1.831 39.861 38.000 0.050 0.000 1.385 263 I HN 0.439 nan 8.210 nan 0.000 0.472 264 P HA 0.114 nan 4.420 nan 0.000 0.231 264 P C -0.603 176.618 177.300 -0.131 0.000 1.756 264 P CA 0.143 63.228 63.100 -0.026 0.000 0.990 264 P CB -0.114 31.595 31.700 0.014 0.000 1.973 265 R N 0.727 121.171 120.500 -0.092 0.000 2.561 265 R HA 0.285 4.625 4.340 -0.000 0.000 0.266 265 R C -0.429 175.845 176.300 -0.044 0.000 1.091 265 R CA -0.760 55.297 56.100 -0.072 0.000 0.927 265 R CB 1.771 32.047 30.300 -0.039 0.000 1.240 265 R HN 0.231 nan 8.270 nan 0.000 0.449 266 E N 2.163 122.337 120.200 -0.042 0.000 2.344 266 E HA -0.001 4.349 4.350 -0.000 0.000 0.270 266 E C -0.048 176.554 176.600 0.003 0.000 1.021 266 E CA -0.065 56.326 56.400 -0.015 0.000 0.887 266 E CB 0.435 30.123 29.700 -0.019 0.000 0.997 266 E HN 0.393 nan 8.360 nan 0.000 0.429 267 N N 1.569 120.278 118.700 0.015 0.000 2.688 267 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 267 N C -1.142 174.377 175.510 0.015 0.000 1.016 267 N CA 0.543 53.602 53.050 0.014 0.000 0.747 267 N CB -0.566 37.927 38.487 0.010 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.360 124.192 122.820 0.020 0.000 2.498 268 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 268 A C 0.674 178.277 177.584 0.031 0.000 1.068 268 A CA 0.242 52.304 52.037 0.041 0.000 0.766 268 A CB 0.393 19.434 19.000 0.069 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.653 121.485 119.800 0.053 0.000 2.456 269 Q HA 0.419 4.759 4.340 -0.000 0.000 0.234 269 Q C -0.189 175.827 176.000 0.026 0.000 1.061 269 Q CA 0.174 55.996 55.803 0.032 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 -2.349 118.196 120.570 -0.042 0.000 3.170 270 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 270 I C -0.104 175.949 176.117 -0.107 0.000 1.085 270 I CA -1.139 60.084 61.300 -0.129 0.000 0.999 270 I CB 2.141 39.989 38.000 -0.254 0.000 1.233 270 I HN 0.121 nan 8.210 nan 0.000 0.467 271 S N 1.455 117.079 115.700 -0.127 0.000 2.525 271 S HA 0.570 5.040 4.470 -0.000 0.000 0.290 271 S C 0.028 174.576 174.600 -0.086 0.000 1.152 271 S CA -0.788 57.367 58.200 -0.076 0.000 1.072 271 S CB 0.900 64.072 63.200 -0.046 0.000 1.027 271 S HN 0.625 nan 8.310 nan 0.000 0.500 272 L N 3.236 124.425 121.223 -0.056 0.000 2.928 272 L HA 0.354 4.694 4.340 -0.000 0.000 0.246 272 L C -0.329 176.544 176.870 0.005 0.000 1.239 272 L CA -0.264 54.544 54.840 -0.053 0.000 1.035 272 L CB -0.005 42.012 42.059 -0.070 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.692 121.109 120.400 0.029 0.000 2.308 273 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 273 D C 1.241 177.615 176.300 0.123 0.000 1.127 273 D CA 0.120 54.159 54.000 0.065 0.000 0.876 273 D CB 2.253 43.090 40.800 0.060 0.000 1.176 273 D HN 0.168 nan 8.370 nan 0.000 0.446 274 G N 1.639 110.523 108.800 0.141 0.000 2.625 274 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 274 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 274 G C 0.817 175.866 174.900 0.248 0.000 1.132 274 G CA 0.273 45.498 45.100 0.208 0.000 0.782 274 G HN 0.499 nan 8.290 nan 0.000 0.538 275 D N -0.806 119.718 120.400 0.206 0.000 2.369 275 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 275 D C 1.426 177.926 176.300 0.333 0.000 1.077 275 D CA -0.088 54.034 54.000 0.203 0.000 0.842 275 D CB 0.401 41.270 40.800 0.115 0.000 0.947 275 D HN 0.162 nan 8.370 nan 0.000 0.509 276 V N -0.598 119.519 119.914 0.338 0.000 3.426 276 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 276 V C -0.273 175.903 176.094 0.137 0.000 1.530 276 V CA 0.740 63.197 62.300 0.262 0.000 1.021 276 V CB 0.974 32.874 31.823 0.128 0.000 0.824 276 V HN 0.129 nan 8.190 nan 0.000 0.432 277 T N 2.942 117.609 114.554 0.187 0.000 2.963 277 T HA 0.602 4.952 4.350 -0.000 0.000 0.328 277 T C -0.965 173.932 174.700 0.329 0.000 1.048 277 T CA -0.185 61.942 62.100 0.046 0.000 1.033 277 T CB 0.482 69.341 68.868 -0.015 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.075 121.189 119.950 0.273 0.000 2.664 278 F HA 0.937 5.464 4.527 -0.000 0.000 0.317 278 F C -1.716 174.076 175.800 -0.012 0.000 1.108 278 F CA -2.012 56.113 58.000 0.209 0.000 0.957 278 F CB 1.414 40.527 39.000 0.189 0.000 1.365 278 F HN 0.327 nan 8.300 nan 0.000 0.475 279 F N 0.662 120.385 119.950 -0.378 0.000 2.605 279 F HA 0.810 5.337 4.527 -0.000 0.000 0.320 279 F C -0.788 174.585 175.800 -0.712 0.000 1.159 279 F CA -1.074 56.501 58.000 -0.707 0.000 0.999 279 F CB 1.768 40.025 39.000 -1.240 0.000 1.258 279 F HN 0.997 nan 8.300 nan 0.000 0.464 280 G N 2.453 110.514 108.800 -1.231 0.000 2.660 280 G HA2 0.849 4.809 3.960 -0.000 0.000 0.290 280 G HA3 0.849 4.809 3.960 -0.000 0.000 0.290 280 G C -2.372 171.837 174.900 -1.151 0.000 1.432 280 G CA -0.390 43.967 45.100 -1.239 0.000 0.807 280 G HN 1.173 nan 8.290 nan 0.000 0.485 281 A N -0.530 121.976 122.820 -0.525 0.000 2.475 281 A HA 0.826 5.146 4.320 -0.000 0.000 0.301 281 A C -1.721 175.967 177.584 0.173 0.000 1.059 281 A CA -0.612 51.337 52.037 -0.147 0.000 0.710 281 A CB 2.085 20.944 19.000 -0.235 0.000 1.288 281 A HN 1.739 nan 8.150 nan 0.000 0.408 282 L N 0.979 122.432 121.223 0.382 0.000 2.385 282 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 282 L C -0.287 176.767 176.870 0.306 0.000 0.990 282 L CA -0.363 54.693 54.840 0.361 0.000 0.821 282 L CB 1.741 44.046 42.059 0.410 0.000 1.279 282 L HN 0.697 nan 8.230 nan 0.000 0.412 283 K N 5.305 125.769 120.400 0.107 0.000 2.276 283 K HA 0.487 4.807 4.320 -0.000 0.000 0.285 283 K C -0.970 175.525 176.600 -0.175 0.000 1.062 283 K CA -0.465 55.625 56.287 -0.328 0.000 0.918 283 K CB 0.522 32.741 32.500 -0.468 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.176 126.302 121.223 -0.162 0.000 2.436 284 L HA 0.209 4.549 4.340 -0.000 0.000 0.265 284 L C 0.650 177.479 176.870 -0.069 0.000 1.168 284 L CA -0.637 54.171 54.840 -0.053 0.000 0.815 284 L CB 0.415 42.484 42.059 0.017 0.000 1.109 284 L HN 0.592 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.038 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 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502