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_W 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 3.538 118.094 114.554 0.004 0.000 2.900 143 T HA 0.485 4.835 4.350 -0.001 0.000 0.295 143 T C -0.700 174.006 174.700 0.010 0.000 1.044 143 T CA -0.531 61.575 62.100 0.010 0.000 0.995 143 T CB 2.407 71.287 68.868 0.019 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.414 122.225 119.800 0.018 0.000 2.421 144 Q HA 0.225 4.565 4.340 -0.001 0.000 0.242 144 Q C -0.684 175.349 176.000 0.055 0.000 1.024 144 Q CA -0.675 55.140 55.803 0.021 0.000 0.891 144 Q CB 0.591 29.343 28.738 0.024 0.000 1.222 144 Q HN 0.516 nan 8.270 nan 0.000 0.483 145 D N 1.723 122.153 120.400 0.050 0.000 2.368 145 D HA 0.230 4.870 4.640 -0.001 0.000 0.240 145 D C -0.093 176.279 176.300 0.120 0.000 1.169 145 D CA 0.065 54.115 54.000 0.084 0.000 0.906 145 D CB 0.792 41.638 40.800 0.076 0.000 1.187 145 D HN 0.597 nan 8.370 nan 0.000 0.435 146 C N -0.084 119.291 119.300 0.126 0.000 3.302 146 C HA 0.758 5.218 4.460 -0.001 0.000 0.347 146 C C -1.184 173.741 174.990 -0.108 0.000 1.218 146 C CA -1.172 57.908 59.018 0.103 0.000 1.234 146 C CB 0.077 27.948 27.740 0.219 0.000 1.551 146 C HN 0.684 nan 8.230 nan 0.000 0.501 147 L N 1.372 122.432 121.223 -0.271 0.000 2.445 147 L HA 0.795 5.135 4.340 -0.001 0.000 0.262 147 L C -0.963 175.533 176.870 -0.623 0.000 0.974 147 L CA -0.061 54.448 54.840 -0.552 0.000 0.822 147 L CB 2.006 43.849 42.059 -0.361 0.000 1.339 147 L HN 1.035 nan 8.230 nan 0.000 0.409 148 Q N 3.767 123.089 119.800 -0.798 0.000 2.372 148 Q HA 0.703 5.043 4.340 -0.001 0.000 0.273 148 Q C -2.092 173.716 176.000 -0.320 0.000 1.078 148 Q CA -0.715 54.806 55.803 -0.470 0.000 0.806 148 Q CB 2.401 31.008 28.738 -0.218 0.000 1.332 148 Q HN 0.727 nan 8.270 nan 0.000 0.435 149 L N 4.295 125.353 121.223 -0.276 0.000 2.354 149 L HA 0.705 5.045 4.340 -0.001 0.000 0.264 149 L C -0.456 176.462 176.870 0.080 0.000 1.008 149 L CA -1.065 53.686 54.840 -0.149 0.000 0.819 149 L CB 2.022 43.844 42.059 -0.395 0.000 1.339 149 L HN 0.671 nan 8.230 nan 0.000 0.420 150 I N -0.948 119.819 120.570 0.328 0.000 2.828 150 I HA 0.817 4.986 4.170 -0.001 0.000 0.302 150 I C -0.006 176.456 176.117 0.575 0.000 1.101 150 I CA -1.020 60.567 61.300 0.479 0.000 1.031 150 I CB 2.067 40.252 38.000 0.307 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.452 125.547 122.820 0.458 0.000 2.531 151 A HA 0.108 4.428 4.320 -0.001 0.000 0.236 151 A C -0.284 177.353 177.584 0.088 0.000 1.062 151 A CA 0.293 52.400 52.037 0.115 0.000 0.760 151 A CB -0.126 18.862 19.000 -0.019 0.000 0.995 151 A HN 0.808 nan 8.150 nan 0.000 0.501 152 D N 1.621 122.026 120.400 0.007 0.000 2.467 152 D HA 0.297 4.937 4.640 -0.001 0.000 0.220 152 D C 1.209 177.499 176.300 -0.015 0.000 1.103 152 D CA 0.327 54.340 54.000 0.020 0.000 0.886 152 D CB 0.373 41.187 40.800 0.024 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.693 118.394 115.700 0.001 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.001 0.000 0.240 153 S C 1.132 175.727 174.600 -0.009 0.000 0.981 153 S CA 0.383 58.577 58.200 -0.009 0.000 0.948 153 S CB 0.001 63.205 63.200 0.005 0.000 0.759 153 S HN 0.470 nan 8.310 nan 0.000 0.531 154 E N 1.109 121.307 120.200 -0.003 0.000 2.479 154 E HA 0.180 4.529 4.350 -0.001 0.000 0.193 154 E C -0.116 176.478 176.600 -0.010 0.000 1.049 154 E CA 0.280 56.678 56.400 -0.002 0.000 0.870 154 E CB 0.368 30.072 29.700 0.007 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.182 116.723 114.554 -0.022 0.000 2.907 155 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 155 T C -2.573 172.101 174.700 -0.042 0.000 1.043 155 T CA -1.355 60.727 62.100 -0.030 0.000 1.003 155 T CB 2.656 71.504 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.268 nan 4.420 nan 0.000 0.281 156 P C -0.173 177.095 177.300 -0.052 0.000 1.249 156 P CA -0.471 62.606 63.100 -0.040 0.000 0.810 156 P CB 0.301 31.986 31.700 -0.025 0.000 1.008 157 T N -0.298 114.223 114.554 -0.056 0.000 2.946 157 T HA 0.193 4.543 4.350 -0.001 0.000 0.311 157 T C 0.692 175.379 174.700 -0.021 0.000 1.063 157 T CA -0.348 61.716 62.100 -0.060 0.000 1.139 157 T CB -0.280 68.557 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.917 123.488 120.570 0.001 0.000 2.371 158 I HA 0.167 4.337 4.170 -0.001 0.000 0.290 158 I C 0.536 176.722 176.117 0.115 0.000 1.028 158 I CA -0.652 60.670 61.300 0.036 0.000 1.345 158 I CB 0.887 38.895 38.000 0.013 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.895 126.743 119.800 0.081 0.000 2.307 159 Q HA 0.382 4.722 4.340 -0.001 0.000 0.262 159 Q C -0.580 175.489 176.000 0.115 0.000 0.961 159 Q CA -0.367 55.503 55.803 0.111 0.000 0.882 159 Q CB 2.135 30.909 28.738 0.061 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.858 121.378 120.400 0.201 0.000 3.278 160 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 160 K C -0.287 176.438 176.600 0.208 0.000 1.107 160 K CA -0.264 56.126 56.287 0.172 0.000 0.923 160 K CB 1.036 33.626 32.500 0.150 0.000 0.787 160 K HN 0.931 nan 8.250 nan 0.000 0.481 161 G N 1.003 109.884 108.800 0.134 0.000 3.106 161 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.352 161 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.352 161 G C 0.371 175.314 174.900 0.071 0.000 0.563 161 G CA 0.381 45.533 45.100 0.087 0.000 0.945 161 G HN 0.354 nan 8.290 nan 0.000 0.470 162 S N 0.205 115.882 115.700 -0.038 0.000 1.811 162 S HA -0.260 4.209 4.470 -0.001 0.000 0.234 162 S C 0.799 175.202 174.600 -0.328 0.000 0.947 162 S CA 2.070 60.131 58.200 -0.232 0.000 1.485 162 S CB -1.250 61.724 63.200 -0.378 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 1.028 121.355 120.300 0.044 0.000 2.528 163 Y HA 0.643 5.193 4.550 -0.001 0.000 0.335 163 Y C 0.518 176.431 175.900 0.021 0.000 1.093 163 Y CA -0.605 57.486 58.100 -0.015 0.000 1.134 163 Y CB 1.712 40.160 38.460 -0.021 0.000 1.253 163 Y HN 0.000 nan 8.280 nan 0.000 0.478 164 T N 2.899 117.488 114.554 0.058 0.000 2.879 164 T HA 0.500 4.849 4.350 -0.001 0.000 0.290 164 T C -1.292 173.323 174.700 -0.141 0.000 0.993 164 T CA -0.685 61.446 62.100 0.053 0.000 0.975 164 T CB 0.277 69.153 68.868 0.012 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.549 121.473 119.950 -0.043 0.000 2.450 165 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 165 F C 0.317 175.965 175.800 -0.254 0.000 1.093 165 F CA -1.167 56.763 58.000 -0.116 0.000 1.003 165 F CB 1.194 40.141 39.000 -0.088 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.616 124.346 119.914 -0.307 0.000 2.583 166 V HA 0.246 4.366 4.120 -0.001 0.000 0.287 166 V C -2.002 173.566 176.094 -0.876 0.000 1.051 166 V CA -1.611 60.271 62.300 -0.697 0.000 1.010 166 V CB 0.969 32.062 31.823 -1.215 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.284 167 P C -0.890 176.188 177.300 -0.369 0.000 1.343 167 P CA -0.355 62.526 63.100 -0.366 0.000 0.826 167 P CB 0.230 31.817 31.700 -0.188 0.000 0.956 168 W N 4.066 125.390 121.300 0.041 0.000 2.237 168 W HA 0.453 5.113 4.660 -0.001 0.000 0.335 168 W C 0.137 176.677 176.519 0.036 0.000 1.230 168 W CA -0.775 56.600 57.345 0.049 0.000 1.253 168 W CB 0.775 30.280 29.460 0.075 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.635 125.078 121.223 0.367 0.000 2.410 169 L HA 0.465 4.805 4.340 -0.001 0.000 0.270 169 L C -1.005 175.969 176.870 0.173 0.000 0.983 169 L CA -1.084 53.879 54.840 0.204 0.000 0.822 169 L CB 1.349 43.502 42.059 0.158 0.000 1.285 169 L HN 0.359 nan 8.230 nan 0.000 0.409 170 L N 3.354 124.638 121.223 0.102 0.000 2.562 170 L HA 0.187 4.526 4.340 -0.001 0.000 0.271 170 L C 1.223 178.133 176.870 0.067 0.000 1.167 170 L CA 1.021 55.889 54.840 0.045 0.000 0.917 170 L CB 0.948 43.018 42.059 0.018 0.000 1.187 170 L HN 0.902 nan 8.230 nan 0.000 0.482 171 S N 5.219 120.952 115.700 0.054 0.000 2.371 171 S HA 0.186 4.656 4.470 -0.001 0.000 0.221 171 S C 0.063 174.810 174.600 0.245 0.000 1.036 171 S CA 0.749 59.036 58.200 0.144 0.000 0.965 171 S CB -0.059 63.244 63.200 0.172 0.000 0.845 171 S HN 0.685 nan 8.310 nan 0.000 0.475 172 F N -0.315 119.641 119.950 0.010 0.000 2.740 172 F HA 0.592 5.119 4.527 -0.001 0.000 0.312 172 F C -1.400 174.400 175.800 -0.000 0.000 1.121 172 F CA -1.206 56.799 58.000 0.008 0.000 0.977 172 F CB 0.856 39.862 39.000 0.009 0.000 1.265 172 F HN -0.061 nan 8.300 nan 0.000 0.443 173 K N 3.821 124.239 120.400 0.031 0.000 2.507 173 K HA 0.586 4.906 4.320 -0.001 0.000 0.252 173 K C -1.727 174.956 176.600 0.138 0.000 0.943 173 K CA -0.764 55.474 56.287 -0.081 0.000 0.808 173 K CB 2.009 34.474 32.500 -0.059 0.000 1.142 173 K HN 1.021 nan 8.250 nan 0.000 0.426 174 R N 3.026 123.617 120.500 0.152 0.000 2.534 174 R HA 0.510 4.849 4.340 -0.001 0.000 0.301 174 R C -0.365 176.000 176.300 0.108 0.000 0.961 174 R CA 0.471 56.690 56.100 0.198 0.000 0.871 174 R CB 1.514 32.006 30.300 0.320 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.415 110.263 108.800 0.080 0.000 2.660 175 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.215 175 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.215 175 G C 0.049 174.975 174.900 0.043 0.000 1.345 175 G CA 0.009 45.144 45.100 0.058 0.000 0.877 175 G HN 0.758 nan 8.290 nan 0.000 0.549 176 S N -1.641 114.083 115.700 0.040 0.000 2.666 176 S HA 0.596 5.066 4.470 -0.001 0.000 0.239 176 S C 1.987 176.610 174.600 0.039 0.000 1.031 176 S CA 1.084 59.303 58.200 0.031 0.000 1.015 176 S CB 0.901 64.117 63.200 0.026 0.000 0.981 176 S HN 2.112 nan 8.310 nan 0.000 0.547 177 A N 1.485 124.345 122.820 0.066 0.000 2.016 177 A HA 0.489 4.808 4.320 -0.001 0.000 0.217 177 A C 0.719 178.359 177.584 0.093 0.000 1.162 177 A CA 0.536 52.640 52.037 0.113 0.000 0.662 177 A CB -0.230 18.882 19.000 0.186 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.839 120.410 121.223 0.043 0.000 2.354 178 L HA 0.621 4.960 4.340 -0.001 0.000 0.269 178 L C -0.484 176.343 176.870 -0.071 0.000 1.005 178 L CA -0.520 54.294 54.840 -0.043 0.000 0.819 178 L CB 2.161 44.178 42.059 -0.070 0.000 1.311 178 L HN 0.198 nan 8.230 nan 0.000 0.423 179 E N 0.694 120.834 120.200 -0.100 0.000 2.408 179 E HA 0.275 4.624 4.350 -0.001 0.000 0.275 179 E C -1.595 174.943 176.600 -0.104 0.000 0.935 179 E CA -0.767 55.581 56.400 -0.086 0.000 0.775 179 E CB 2.962 32.628 29.700 -0.057 0.000 1.277 179 E HN 0.457 nan 8.360 nan 0.000 0.455 180 E N 2.295 122.446 120.200 -0.081 0.000 2.197 180 E HA 0.234 4.584 4.350 -0.001 0.000 0.281 180 E C -1.264 175.315 176.600 -0.035 0.000 0.995 180 E CA -0.324 56.036 56.400 -0.066 0.000 0.808 180 E CB 1.168 30.841 29.700 -0.044 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.360 124.746 120.400 -0.024 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.001 0.000 0.248 181 K C -1.066 175.535 176.600 0.000 0.000 0.971 181 K CA -0.274 56.004 56.287 -0.016 0.000 0.858 181 K CB 0.752 33.234 32.500 -0.031 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.225 123.429 120.200 0.006 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.001 0.000 0.213 182 E C -0.458 176.162 176.600 0.033 0.000 1.282 182 E CA 0.717 57.121 56.400 0.005 0.000 0.707 182 E CB -1.108 28.581 29.700 -0.020 0.000 1.150 182 E HN 0.899 nan 8.360 nan 0.000 0.362 183 N N -0.650 118.103 118.700 0.087 0.000 2.741 183 N HA -0.210 4.530 4.740 -0.001 0.000 0.251 183 N C -0.711 174.961 175.510 0.270 0.000 1.112 183 N CA 1.781 54.953 53.050 0.204 0.000 0.750 183 N CB -0.168 38.410 38.487 0.152 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.052 120.536 120.400 0.140 0.000 2.444 184 K HA 0.572 4.892 4.320 -0.001 0.000 0.252 184 K C -0.274 176.329 176.600 0.005 0.000 0.993 184 K CA -0.685 55.674 56.287 0.121 0.000 0.847 184 K CB 1.680 34.221 32.500 0.068 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.620 123.156 120.570 -0.056 0.000 2.315 185 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 185 I C -0.790 175.227 176.117 -0.166 0.000 1.006 185 I CA -0.843 60.339 61.300 -0.197 0.000 1.265 185 I CB 0.958 38.718 38.000 -0.401 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.577 129.709 121.223 -0.152 0.000 2.282 186 L HA 0.462 4.802 4.340 -0.001 0.000 0.288 186 L C -0.402 176.368 176.870 -0.167 0.000 1.033 186 L CA -0.272 54.486 54.840 -0.137 0.000 0.807 186 L CB 1.538 43.542 42.059 -0.093 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.278 126.076 119.914 -0.193 0.000 2.530 187 V HA 0.340 4.459 4.120 -0.001 0.000 0.282 187 V C 0.749 176.783 176.094 -0.099 0.000 1.048 187 V CA -0.406 61.770 62.300 -0.206 0.000 0.997 187 V CB 1.016 32.668 31.823 -0.285 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.798 123.176 120.400 -0.036 0.000 2.402 188 K HA 0.378 4.698 4.320 -0.001 0.000 0.204 188 K C -0.019 176.598 176.600 0.029 0.000 1.056 188 K CA 0.095 56.377 56.287 -0.008 0.000 1.069 188 K CB 1.194 33.692 32.500 -0.003 0.000 0.888 188 K HN 0.700 nan 8.250 nan 0.000 0.546 189 E N 0.925 121.174 120.200 0.080 0.000 2.307 189 E HA 0.168 4.518 4.350 -0.001 0.000 0.280 189 E C -1.250 175.444 176.600 0.157 0.000 0.900 189 E CA -0.229 56.231 56.400 0.100 0.000 0.790 189 E CB 1.859 31.622 29.700 0.104 0.000 1.261 189 E HN -0.140 nan 8.360 nan 0.000 0.405 190 T N 1.564 116.169 114.554 0.085 0.000 2.946 190 T HA 0.447 4.796 4.350 -0.001 0.000 0.311 190 T C 0.348 175.097 174.700 0.081 0.000 1.063 190 T CA 0.539 62.688 62.100 0.081 0.000 1.139 190 T CB 0.783 69.662 68.868 0.018 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.167 110.025 108.800 0.096 0.000 2.317 191 G HA2 0.374 4.334 3.960 -0.001 0.000 0.293 191 G HA3 0.374 4.334 3.960 -0.001 0.000 0.293 191 G C -2.242 172.581 174.900 -0.128 0.000 1.287 191 G CA -0.989 44.055 45.100 -0.093 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.129 120.117 120.300 -0.090 0.000 2.326 192 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 192 Y C -0.122 175.691 175.900 -0.146 0.000 1.023 192 Y CA -0.252 57.862 58.100 0.024 0.000 1.143 192 Y CB 1.308 39.781 38.460 0.021 0.000 1.183 192 Y HN 0.368 nan 8.280 nan 0.000 0.485 193 F N 2.810 122.910 119.950 0.250 0.000 2.579 193 F HA 0.426 4.952 4.527 -0.000 0.000 0.324 193 F C -0.837 175.132 175.800 0.282 0.000 1.058 193 F CA -1.505 56.623 58.000 0.213 0.000 0.944 193 F CB 1.313 40.380 39.000 0.112 0.000 1.245 193 F HN 0.260 nan 8.300 nan 0.000 0.477 194 F N 4.063 124.206 119.950 0.320 0.000 2.332 194 F HA 0.666 5.193 4.527 -0.000 0.000 0.368 194 F C -0.892 175.074 175.800 0.277 0.000 1.110 194 F CA -1.010 57.138 58.000 0.247 0.000 1.087 194 F CB 0.181 39.290 39.000 0.182 0.000 1.235 194 F HN 0.239 nan 8.300 nan 0.000 0.470 195 I N 7.475 127.875 120.570 -0.283 0.000 2.437 195 I HA 0.389 4.559 4.170 -0.001 0.000 0.298 195 I C -1.093 174.729 176.117 -0.492 0.000 0.984 195 I CA -1.071 60.070 61.300 -0.264 0.000 1.214 195 I CB 1.476 39.474 38.000 -0.003 0.000 1.365 195 I HN 0.598 nan 8.210 nan 0.000 0.469 196 Y N 2.584 122.651 120.300 -0.388 0.000 2.571 196 Y HA 0.911 5.461 4.550 -0.000 0.000 0.341 196 Y C -0.547 175.278 175.900 -0.124 0.000 1.076 196 Y CA -1.191 56.668 58.100 -0.401 0.000 1.029 196 Y CB 1.790 40.066 38.460 -0.306 0.000 1.308 196 Y HN 0.625 nan 8.280 nan 0.000 0.461 197 G N 1.798 110.471 108.800 -0.213 0.000 2.759 197 G HA2 0.493 4.453 3.960 -0.001 0.000 0.297 197 G HA3 0.493 4.453 3.960 -0.001 0.000 0.297 197 G C -2.563 172.139 174.900 -0.328 0.000 1.434 197 G CA -0.953 44.040 45.100 -0.179 0.000 0.980 197 G HN 0.889 nan 8.290 nan 0.000 0.531 198 Q N 0.789 120.263 119.800 -0.544 0.000 2.359 198 Q HA 0.731 5.071 4.340 -0.001 0.000 0.274 198 Q C -1.781 173.933 176.000 -0.477 0.000 1.074 198 Q CA -0.720 54.813 55.803 -0.450 0.000 0.810 198 Q CB 2.925 31.355 28.738 -0.514 0.000 1.342 198 Q HN 0.479 nan 8.270 nan 0.000 0.427 199 V N 3.369 123.112 119.914 -0.285 0.000 2.789 199 V HA 0.445 4.565 4.120 -0.001 0.000 0.311 199 V C -1.206 174.678 176.094 -0.350 0.000 1.073 199 V CA -0.910 61.150 62.300 -0.400 0.000 0.921 199 V CB 1.876 33.321 31.823 -0.629 0.000 1.009 199 V HN 0.774 nan 8.190 nan 0.000 0.426 200 L N 4.933 125.943 121.223 -0.356 0.000 2.262 200 L HA 0.569 4.909 4.340 -0.001 0.000 0.288 200 L C -1.066 175.612 176.870 -0.320 0.000 1.035 200 L CA -0.056 54.661 54.840 -0.205 0.000 0.820 200 L CB 0.299 42.312 42.059 -0.076 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.546 122.852 120.300 0.010 0.000 2.313 201 Y HA 0.423 4.973 4.550 -0.001 0.000 0.332 201 Y C 1.357 177.257 175.900 -0.000 0.000 1.071 201 Y CA -0.008 58.092 58.100 -0.001 0.000 1.169 201 Y CB 1.475 39.932 38.460 -0.005 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.314 112.311 114.554 0.119 0.000 3.288 202 T HA 0.127 4.476 4.350 -0.001 0.000 0.293 202 T C -0.387 174.356 174.700 0.072 0.000 1.008 202 T CA -0.560 61.584 62.100 0.073 0.000 0.929 202 T CB -0.157 68.730 68.868 0.033 0.000 1.152 202 T HN 0.514 nan 8.240 nan 0.000 0.517 203 D N 1.238 121.701 120.400 0.104 0.000 2.210 203 D HA 0.314 4.954 4.640 -0.001 0.000 0.249 203 D C 0.731 177.058 176.300 0.046 0.000 1.062 203 D CA -0.395 53.648 54.000 0.072 0.000 0.891 203 D CB 2.024 42.876 40.800 0.087 0.000 1.186 203 D HN 0.028 nan 8.370 nan 0.000 0.432 204 K N 0.650 121.072 120.400 0.036 0.000 2.366 204 K HA 0.043 4.363 4.320 -0.001 0.000 0.198 204 K C 0.351 176.974 176.600 0.039 0.000 1.044 204 K CA 0.260 56.567 56.287 0.034 0.000 0.973 204 K CB -0.046 32.473 32.500 0.031 0.000 0.767 204 K HN 0.353 nan 8.250 nan 0.000 0.475 205 T N 1.038 115.614 114.554 0.036 0.000 2.934 205 T HA -0.134 4.216 4.350 -0.001 0.000 0.321 205 T C 0.922 175.658 174.700 0.060 0.000 1.080 205 T CA 0.623 62.761 62.100 0.064 0.000 1.132 205 T CB 0.151 69.034 68.868 0.026 0.000 1.039 205 T HN 0.405 nan 8.240 nan 0.000 0.543 206 Y N 1.342 121.619 120.300 -0.038 0.000 2.298 206 Y HA 0.183 4.732 4.550 -0.001 0.000 0.287 206 Y C 0.632 176.498 175.900 -0.056 0.000 1.164 206 Y CA 0.479 58.555 58.100 -0.039 0.000 1.229 206 Y CB 0.090 38.529 38.460 -0.035 0.000 0.977 206 Y HN 0.604 nan 8.280 nan 0.000 0.538 207 A N 1.415 123.703 122.820 -0.887 0.000 2.465 207 A HA 0.644 4.963 4.320 -0.001 0.000 0.292 207 A C -0.960 176.288 177.584 -0.560 0.000 1.041 207 A CA -0.915 50.635 52.037 -0.812 0.000 0.718 207 A CB 1.040 19.328 19.000 -1.186 0.000 1.266 207 A HN 0.197 nan 8.150 nan 0.000 0.403 208 M N 0.965 120.264 119.600 -0.501 0.000 2.777 208 M HA 0.897 5.376 4.480 -0.001 0.000 0.307 208 M C 0.494 176.312 176.300 -0.803 0.000 1.228 208 M CA -0.107 54.792 55.300 -0.669 0.000 0.871 208 M CB 1.681 33.775 32.600 -0.842 0.000 1.721 208 M HN 1.626 nan 8.290 nan 0.000 0.487 209 G N 0.195 108.419 108.800 -0.960 0.000 2.337 209 G HA2 0.453 4.413 3.960 -0.001 0.000 0.298 209 G HA3 0.453 4.413 3.960 -0.001 0.000 0.298 209 G C -2.001 172.838 174.900 -0.102 0.000 1.335 209 G CA -0.784 44.000 45.100 -0.526 0.000 0.875 209 G HN 1.087 nan 8.290 nan 0.000 0.579 210 H N -2.096 116.979 119.070 0.008 0.000 2.960 210 H HA 0.839 5.394 4.556 -0.000 0.000 0.338 210 H C -0.946 174.363 175.328 -0.032 0.000 1.261 210 H CA -1.301 54.752 56.048 0.008 0.000 1.136 210 H CB 1.566 31.351 29.762 0.038 0.000 1.875 210 H HN 0.555 nan 8.280 nan 0.000 0.550 211 L N 1.413 122.672 121.223 0.059 0.000 2.362 211 L HA 0.477 4.817 4.340 -0.001 0.000 0.275 211 L C -0.741 176.134 176.870 0.008 0.000 0.998 211 L CA -0.844 53.999 54.840 0.005 0.000 0.820 211 L CB 2.085 44.130 42.059 -0.025 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.240 123.840 120.570 0.049 0.000 2.306 212 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 212 I C -0.155 175.972 176.117 0.015 0.000 1.036 212 I CA -0.147 61.182 61.300 0.050 0.000 1.221 212 I CB 1.013 39.152 38.000 0.232 0.000 1.385 212 I HN 0.652 nan 8.210 nan 0.000 0.472 213 Q N 5.915 125.708 119.800 -0.013 0.000 2.248 213 Q HA 0.599 4.939 4.340 -0.001 0.000 0.263 213 Q C -0.444 175.548 176.000 -0.013 0.000 1.007 213 Q CA -0.978 54.804 55.803 -0.034 0.000 0.877 213 Q CB 2.780 31.487 28.738 -0.051 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.083 121.557 120.500 -0.043 0.000 2.480 214 R HA 0.318 4.658 4.340 -0.001 0.000 0.306 214 R C -1.186 175.088 176.300 -0.044 0.000 0.958 214 R CA -0.568 55.504 56.100 -0.046 0.000 0.861 214 R CB 0.941 31.202 30.300 -0.065 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.385 124.757 120.400 -0.045 0.000 2.300 215 K HA 0.202 4.522 4.320 -0.001 0.000 0.264 215 K C -0.632 175.934 176.600 -0.057 0.000 1.083 215 K CA -0.483 55.777 56.287 -0.044 0.000 0.958 215 K CB 1.422 33.897 32.500 -0.041 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.208 121.580 120.400 -0.047 0.000 2.489 216 K HA -0.053 4.267 4.320 -0.001 0.000 0.278 216 K C 1.029 177.592 176.600 -0.062 0.000 1.000 216 K CA -0.197 56.061 56.287 -0.049 0.000 1.012 216 K CB 1.034 33.528 32.500 -0.010 0.000 0.903 216 K HN 0.250 nan 8.250 nan 0.000 0.485 217 V N 3.713 123.561 119.914 -0.110 0.000 2.878 217 V HA -0.067 4.053 4.120 -0.001 0.000 0.250 217 V C 0.104 176.190 176.094 -0.013 0.000 1.075 217 V CA 0.967 63.198 62.300 -0.115 0.000 1.096 217 V CB -0.189 31.498 31.823 -0.227 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.515 118.500 119.070 -0.092 0.000 2.504 218 H HA 0.624 5.180 4.556 -0.001 0.000 0.322 218 H C -0.989 174.205 175.328 -0.224 0.000 1.055 218 H CA -0.776 55.163 56.048 -0.182 0.000 1.231 218 H CB 1.696 31.413 29.762 -0.075 0.000 1.417 218 H HN 0.170 nan 8.280 nan 0.000 0.472 219 V N 4.852 124.585 119.914 -0.300 0.000 2.638 219 V HA 0.309 4.429 4.120 -0.001 0.000 0.306 219 V C -0.850 174.944 176.094 -0.499 0.000 1.052 219 V CA -0.827 61.329 62.300 -0.239 0.000 0.885 219 V CB 1.460 33.215 31.823 -0.114 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.853 121.809 119.950 0.011 0.000 2.532 220 F HA 0.782 5.309 4.527 -0.000 0.000 0.321 220 F C 1.181 176.981 175.800 0.000 0.000 1.089 220 F CA 0.412 58.411 58.000 -0.002 0.000 0.926 220 F CB 1.833 40.829 39.000 -0.005 0.000 1.168 220 F HN 0.843 nan 8.300 nan 0.000 0.459 221 G N 2.304 111.205 108.800 0.168 0.000 2.684 221 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.332 221 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.332 221 G C 0.550 175.488 174.900 0.064 0.000 1.306 221 G CA 0.801 45.959 45.100 0.097 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.606 122.040 120.400 0.057 0.000 2.352 222 D HA 0.167 4.806 4.640 -0.001 0.000 0.236 222 D C 0.717 177.043 176.300 0.043 0.000 1.148 222 D CA 0.467 54.491 54.000 0.040 0.000 0.844 222 D CB -0.298 40.521 40.800 0.031 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.182 120.420 120.200 0.063 0.000 2.418 223 E HA 0.182 4.532 4.350 -0.001 0.000 0.261 223 E C -0.100 176.522 176.600 0.037 0.000 1.070 223 E CA -0.217 56.221 56.400 0.063 0.000 0.931 223 E CB 1.081 30.844 29.700 0.105 0.000 0.954 223 E HN 0.264 nan 8.360 nan 0.000 0.439 224 L N 1.985 123.226 121.223 0.029 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.001 0.000 0.285 224 L C 1.452 178.327 176.870 0.009 0.000 1.049 224 L CA -0.189 54.660 54.840 0.015 0.000 0.804 224 L CB 1.431 43.498 42.059 0.012 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.726 118.426 115.700 -0.001 0.000 2.453 225 S HA -0.015 4.454 4.470 -0.001 0.000 0.231 225 S C 0.325 174.916 174.600 -0.016 0.000 1.005 225 S CA 0.157 58.351 58.200 -0.010 0.000 0.949 225 S CB -0.056 63.133 63.200 -0.018 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.510 226 L N 2.293 123.507 121.223 -0.014 0.000 2.298 226 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 226 L C -1.129 175.726 176.870 -0.026 0.000 1.013 226 L CA -0.548 54.278 54.840 -0.023 0.000 0.824 226 L CB 1.741 43.786 42.059 -0.024 0.000 1.221 226 L HN 0.021 nan 8.230 nan 0.000 0.418 227 V N 3.428 123.319 119.914 -0.038 0.000 2.555 227 V HA 0.486 4.606 4.120 -0.001 0.000 0.302 227 V C 0.010 176.057 176.094 -0.077 0.000 1.038 227 V CA -0.608 61.661 62.300 -0.051 0.000 0.887 227 V CB 2.084 33.874 31.823 -0.055 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.158 120.662 114.554 -0.083 0.000 2.727 228 T HA 0.397 4.747 4.350 -0.001 0.000 0.298 228 T C 1.177 175.760 174.700 -0.196 0.000 0.942 228 T CA -0.194 61.843 62.100 -0.105 0.000 0.997 228 T CB 0.776 69.604 68.868 -0.067 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.333 123.369 121.223 -0.312 0.000 2.068 229 L HA 0.270 4.610 4.340 -0.001 0.000 0.204 229 L C -0.133 176.128 176.870 -1.016 0.000 1.076 229 L CA 1.134 55.528 54.840 -0.743 0.000 0.753 229 L CB 0.032 41.530 42.059 -0.935 0.000 0.910 229 L HN 0.528 nan 8.230 nan 0.000 0.439 230 F N -1.020 118.921 119.950 -0.014 0.000 2.601 230 F HA 0.506 5.033 4.527 -0.001 0.000 0.309 230 F C -0.262 175.504 175.800 -0.057 0.000 1.089 230 F CA -1.028 56.956 58.000 -0.027 0.000 0.940 230 F CB 1.475 40.458 39.000 -0.029 0.000 1.273 230 F HN -0.145 nan 8.300 nan 0.000 0.450 231 R N 0.854 121.412 120.500 0.097 0.000 2.574 231 R HA 0.804 5.143 4.340 -0.001 0.000 0.288 231 R C -1.999 174.234 176.300 -0.111 0.000 1.004 231 R CA -0.524 55.548 56.100 -0.045 0.000 0.895 231 R CB 1.411 31.678 30.300 -0.056 0.000 1.191 231 R HN 0.800 nan 8.270 nan 0.000 0.444 232 c N 4.680 123.097 118.600 -0.306 0.000 2.358 232 c HA 0.787 5.357 4.570 -0.001 0.000 0.342 232 c C -0.082 173.835 174.090 -0.288 0.000 1.234 232 c CA -0.505 55.641 56.329 -0.305 0.000 1.969 232 c CB 0.326 42.535 42.510 -0.502 0.000 2.346 232 c HN 0.906 nan 8.230 nan 0.000 0.525 233 I N 5.077 125.535 120.570 -0.187 0.000 2.680 233 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 233 I C -1.735 174.280 176.117 -0.170 0.000 1.244 233 I CA -0.148 61.024 61.300 -0.214 0.000 1.042 233 I CB 1.764 39.650 38.000 -0.190 0.000 1.277 233 I HN 0.572 nan 8.210 nan 0.000 0.423 234 Q N 5.618 125.284 119.800 -0.223 0.000 2.323 234 Q HA 0.439 4.779 4.340 -0.001 0.000 0.271 234 Q C -1.263 174.621 176.000 -0.193 0.000 1.048 234 Q CA -0.860 54.849 55.803 -0.156 0.000 0.792 234 Q CB 2.643 31.328 28.738 -0.087 0.000 1.280 234 Q HN 0.612 nan 8.270 nan 0.000 0.441 235 N N 2.305 120.926 118.700 -0.132 0.000 2.513 235 N HA 0.275 5.014 4.740 -0.001 0.000 0.268 235 N C -0.305 175.157 175.510 -0.080 0.000 1.180 235 N CA 0.222 53.197 53.050 -0.124 0.000 0.948 235 N CB 0.707 39.162 38.487 -0.054 0.000 1.083 235 N HN 0.391 nan 8.380 nan 0.000 0.455 236 M N 2.393 121.949 119.600 -0.075 0.000 2.578 236 M HA 0.505 4.985 4.480 -0.001 0.000 0.321 236 M C -1.967 174.338 176.300 0.008 0.000 1.182 236 M CA -1.969 53.315 55.300 -0.027 0.000 0.965 236 M CB 1.047 33.627 32.600 -0.033 0.000 1.694 236 M HN 0.303 nan 8.290 nan 0.000 0.461 237 P HA 0.375 nan 4.420 nan 0.000 0.284 237 P C -0.439 176.877 177.300 0.028 0.000 1.292 237 P CA -0.255 62.860 63.100 0.024 0.000 0.800 237 P CB 1.343 33.056 31.700 0.022 0.000 1.188 238 E N -1.182 119.034 120.200 0.027 0.000 2.472 238 E HA 0.075 4.425 4.350 -0.001 0.000 0.196 238 E C -0.165 176.448 176.600 0.022 0.000 1.033 238 E CA 0.425 56.840 56.400 0.026 0.000 0.886 238 E CB 0.239 29.952 29.700 0.023 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.134 113.432 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 -0.001 0.000 0.291 239 T C 0.055 174.767 174.700 0.021 0.000 0.990 239 T CA -0.828 61.284 62.100 0.019 0.000 0.976 239 T CB 1.130 70.008 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.599 121.835 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 -0.001 0.000 0.523 240 L C -2.444 174.443 176.870 0.029 0.000 1.312 240 L CA -0.602 54.252 54.840 0.024 0.000 0.864 240 L CB -1.494 40.578 42.059 0.021 0.000 1.592 240 L HN 0.518 nan 8.230 nan 0.000 0.859 241 P HA 0.226 nan 4.420 nan 0.000 0.271 241 P C -0.435 176.895 177.300 0.051 0.000 1.226 241 P CA 0.170 63.296 63.100 0.042 0.000 0.765 241 P CB 0.577 32.305 31.700 0.046 0.000 0.835 242 N N 2.257 120.990 118.700 0.055 0.000 2.751 242 N HA 0.212 4.951 4.740 -0.001 0.000 0.234 242 N C -1.342 174.211 175.510 0.072 0.000 1.403 242 N CA -0.473 52.613 53.050 0.060 0.000 0.747 242 N CB 0.254 38.767 38.487 0.045 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.481 119.245 118.700 0.107 0.000 2.354 243 N HA 0.369 5.109 4.740 -0.001 0.000 0.287 243 N C -0.666 174.951 175.510 0.178 0.000 1.016 243 N CA -0.371 52.752 53.050 0.122 0.000 0.871 243 N CB 1.735 40.285 38.487 0.104 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.269 116.055 115.700 0.143 0.000 2.672 244 S HA 0.599 5.069 4.470 -0.001 0.000 0.276 244 S C -0.217 174.507 174.600 0.208 0.000 1.207 244 S CA -0.565 57.724 58.200 0.148 0.000 1.002 244 S CB 1.451 64.718 63.200 0.111 0.000 0.998 244 S HN 0.552 nan 8.310 nan 0.000 0.542 245 c N 2.435 121.187 118.600 0.254 0.000 2.505 245 c HA 0.655 5.225 4.570 -0.001 0.000 0.342 245 c C -1.449 172.837 174.090 0.326 0.000 1.121 245 c CA -0.573 55.929 56.329 0.288 0.000 1.306 245 c CB -0.113 42.622 42.510 0.374 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.707 124.085 120.300 0.129 0.000 2.429 246 Y HA 0.777 5.327 4.550 -0.000 0.000 0.342 246 Y C -0.166 175.791 175.900 0.097 0.000 1.004 246 Y CA -0.092 58.081 58.100 0.122 0.000 1.075 246 Y CB 1.763 40.294 38.460 0.119 0.000 1.214 246 Y HN 0.619 nan 8.280 nan 0.000 0.455 247 S N 3.506 119.041 115.700 -0.276 0.000 2.535 247 S HA 0.904 5.374 4.470 -0.001 0.000 0.272 247 S C -1.841 172.460 174.600 -0.497 0.000 1.149 247 S CA 0.023 58.117 58.200 -0.177 0.000 0.888 247 S CB 0.811 63.968 63.200 -0.071 0.000 1.110 247 S HN 1.293 nan 8.310 nan 0.000 0.463 248 A N 2.150 124.711 122.820 -0.433 0.000 2.604 248 A HA 0.978 5.298 4.320 -0.001 0.000 0.295 248 A C -0.131 176.934 177.584 -0.865 0.000 1.067 248 A CA -0.120 51.495 52.037 -0.703 0.000 0.683 248 A CB 1.155 19.885 19.000 -0.449 0.000 1.281 248 A HN 1.587 nan 8.150 nan 0.000 0.407 249 G N -0.426 107.598 108.800 -1.294 0.000 2.606 249 G HA2 0.593 4.553 3.960 -0.001 0.000 0.300 249 G HA3 0.593 4.553 3.960 -0.001 0.000 0.300 249 G C -1.532 173.328 174.900 -0.067 0.000 1.360 249 G CA -0.583 44.108 45.100 -0.682 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.615 121.397 120.570 0.353 0.000 2.460 250 I HA 0.683 4.853 4.170 -0.001 0.000 0.298 250 I C 0.343 176.740 176.117 0.466 0.000 0.989 250 I CA -0.702 60.850 61.300 0.420 0.000 1.173 250 I CB 1.899 40.106 38.000 0.345 0.000 1.338 250 I HN 0.743 nan 8.210 nan 0.000 0.456 251 A N 4.667 127.746 122.820 0.431 0.000 2.572 251 A HA 0.688 5.007 4.320 -0.001 0.000 0.295 251 A C -1.205 176.590 177.584 0.352 0.000 1.072 251 A CA -0.760 51.475 52.037 0.330 0.000 0.691 251 A CB 1.842 20.968 19.000 0.211 0.000 1.291 251 A HN 0.598 nan 8.150 nan 0.000 0.404 252 K N 1.372 121.913 120.400 0.235 0.000 2.248 252 K HA 0.681 5.001 4.320 -0.001 0.000 0.281 252 K C -1.422 175.200 176.600 0.037 0.000 1.054 252 K CA 0.068 56.384 56.287 0.047 0.000 0.903 252 K CB 0.204 32.650 32.500 -0.089 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.911 124.181 121.223 0.077 0.000 2.346 253 L HA 0.506 4.845 4.340 -0.001 0.000 0.274 253 L C -0.314 176.549 176.870 -0.010 0.000 1.007 253 L CA -1.187 53.643 54.840 -0.017 0.000 0.818 253 L CB 2.002 43.934 42.059 -0.212 0.000 1.284 253 L HN 0.653 nan 8.230 nan 0.000 0.424 254 E N 1.318 121.475 120.200 -0.072 0.000 2.214 254 E HA 0.127 4.477 4.350 -0.001 0.000 0.274 254 E C -0.599 175.931 176.600 -0.117 0.000 0.977 254 E CA -0.560 55.790 56.400 -0.083 0.000 0.827 254 E CB 1.371 30.994 29.700 -0.127 0.000 1.130 254 E HN 0.448 nan 8.360 nan 0.000 0.394 255 E N 2.316 122.465 120.200 -0.084 0.000 2.614 255 E HA 0.063 4.412 4.350 -0.001 0.000 0.245 255 E C 0.240 176.755 176.600 -0.141 0.000 1.039 255 E CA 1.137 57.488 56.400 -0.081 0.000 0.948 255 E CB -0.364 29.314 29.700 -0.038 0.000 0.937 255 E HN 0.785 nan 8.360 nan 0.000 0.498 256 G N 4.274 112.994 108.800 -0.133 0.000 2.336 256 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.194 256 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.194 256 G C -0.128 174.686 174.900 -0.144 0.000 0.999 256 G CA -0.098 44.919 45.100 -0.138 0.000 0.669 256 G HN 0.604 nan 8.290 nan 0.000 0.482 257 D N 1.372 121.676 120.400 -0.161 0.000 2.357 257 D HA 0.524 5.164 4.640 -0.001 0.000 0.242 257 D C 0.475 176.693 176.300 -0.137 0.000 1.153 257 D CA 0.465 54.378 54.000 -0.145 0.000 0.918 257 D CB 0.809 41.517 40.800 -0.153 0.000 1.181 257 D HN 0.535 nan 8.370 nan 0.000 0.435 258 E N 0.175 120.311 120.200 -0.107 0.000 2.266 258 E HA 0.470 4.819 4.350 -0.001 0.000 0.268 258 E C -0.669 175.895 176.600 -0.060 0.000 0.879 258 E CA -0.683 55.664 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 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.753 123.949 121.223 -0.046 0.000 2.317 259 L HA 0.441 4.780 4.340 -0.001 0.000 0.281 259 L C -0.315 176.676 176.870 0.201 0.000 1.024 259 L CA -0.628 54.244 54.840 0.053 0.000 0.810 259 L CB 1.388 43.450 42.059 0.005 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.157 123.082 119.800 0.208 0.000 2.379 260 Q HA 0.626 4.966 4.340 -0.001 0.000 0.278 260 Q C -1.577 174.379 176.000 -0.074 0.000 1.068 260 Q CA -0.874 55.039 55.803 0.183 0.000 0.816 260 Q CB 2.984 31.838 28.738 0.195 0.000 1.387 260 Q HN 0.601 nan 8.270 nan 0.000 0.413 261 L N 1.940 122.990 121.223 -0.287 0.000 2.280 261 L HA 0.872 5.212 4.340 -0.001 0.000 0.287 261 L C -1.353 175.364 176.870 -0.255 0.000 1.023 261 L CA -0.515 54.057 54.840 -0.447 0.000 0.819 261 L CB 1.204 42.746 42.059 -0.863 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.359 128.991 122.820 -0.312 0.000 2.355 262 A HA 0.696 5.016 4.320 -0.001 0.000 0.317 262 A C -0.757 176.673 177.584 -0.257 0.000 1.094 262 A CA -0.573 51.104 52.037 -0.600 0.000 0.764 262 A CB 1.033 19.553 19.000 -0.800 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.150 124.577 120.570 -0.239 0.000 2.306 263 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 263 I C -1.899 174.252 176.117 0.056 0.000 1.036 263 I CA -1.939 59.362 61.300 0.002 0.000 1.221 263 I CB 1.844 39.876 38.000 0.052 0.000 1.385 263 I HN 0.440 nan 8.210 nan 0.000 0.472 264 P HA 0.124 nan 4.420 nan 0.000 0.231 264 P C -0.608 176.607 177.300 -0.142 0.000 1.756 264 P CA 0.115 63.187 63.100 -0.046 0.000 0.990 264 P CB -0.088 31.611 31.700 -0.002 0.000 1.973 265 R N 0.783 121.222 120.500 -0.101 0.000 2.561 265 R HA 0.285 4.625 4.340 -0.001 0.000 0.266 265 R C -0.423 175.849 176.300 -0.046 0.000 1.091 265 R CA -0.756 55.299 56.100 -0.075 0.000 0.927 265 R CB 1.780 32.056 30.300 -0.040 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.111 122.285 120.200 -0.043 0.000 2.344 266 E HA 0.005 4.354 4.350 -0.001 0.000 0.270 266 E C -0.036 176.566 176.600 0.004 0.000 1.021 266 E CA -0.086 56.306 56.400 -0.015 0.000 0.887 266 E CB 0.448 30.137 29.700 -0.019 0.000 0.997 266 E HN 0.391 nan 8.360 nan 0.000 0.429 267 N N 1.532 120.242 118.700 0.016 0.000 2.688 267 N HA -0.220 4.520 4.740 -0.001 0.000 0.258 267 N C -1.152 174.368 175.510 0.016 0.000 1.016 267 N CA 0.541 53.600 53.050 0.016 0.000 0.747 267 N CB -0.566 37.927 38.487 0.011 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.374 124.207 122.820 0.022 0.000 2.498 268 A HA 0.131 4.450 4.320 -0.001 0.000 0.239 268 A C 0.668 178.271 177.584 0.032 0.000 1.068 268 A CA 0.233 52.295 52.037 0.042 0.000 0.766 268 A CB 0.393 19.435 19.000 0.070 0.000 1.003 268 A HN 0.343 nan 8.150 nan 0.000 0.497 269 Q N 1.628 121.460 119.800 0.053 0.000 2.456 269 Q HA 0.426 4.765 4.340 -0.001 0.000 0.234 269 Q C -0.187 175.829 176.000 0.026 0.000 1.061 269 Q CA 0.181 56.003 55.803 0.032 0.000 0.896 269 Q CB 0.419 29.179 28.738 0.038 0.000 1.233 269 Q HN 0.721 nan 8.270 nan 0.000 0.506 270 I N -2.351 118.193 120.570 -0.042 0.000 3.170 270 I HA 0.693 4.863 4.170 -0.001 0.000 0.312 270 I C -0.118 175.934 176.117 -0.108 0.000 1.085 270 I CA -1.153 60.070 61.300 -0.128 0.000 0.999 270 I CB 2.142 39.990 38.000 -0.253 0.000 1.233 270 I HN 0.129 nan 8.210 nan 0.000 0.467 271 S N 1.351 116.974 115.700 -0.129 0.000 2.525 271 S HA 0.581 5.051 4.470 -0.001 0.000 0.290 271 S C -0.018 174.530 174.600 -0.087 0.000 1.152 271 S CA -0.781 57.373 58.200 -0.077 0.000 1.072 271 S CB 0.922 64.093 63.200 -0.048 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.222 124.411 121.223 -0.057 0.000 3.017 272 L HA 0.366 4.705 4.340 -0.001 0.000 0.255 272 L C -0.365 176.508 176.870 0.005 0.000 1.247 272 L CA -0.276 54.532 54.840 -0.054 0.000 1.038 272 L CB 0.049 42.066 42.059 -0.070 0.000 1.380 272 L HN 0.525 nan 8.230 nan 0.000 0.548 273 D N 0.677 121.094 120.400 0.029 0.000 2.308 273 D HA 0.113 4.753 4.640 -0.001 0.000 0.251 273 D C 1.237 177.611 176.300 0.124 0.000 1.127 273 D CA 0.106 54.146 54.000 0.066 0.000 0.876 273 D CB 2.301 43.137 40.800 0.061 0.000 1.176 273 D HN 0.176 nan 8.370 nan 0.000 0.446 274 G N 1.694 110.580 108.800 0.143 0.000 2.586 274 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 274 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 274 G C 0.830 175.885 174.900 0.257 0.000 1.128 274 G CA 0.313 45.541 45.100 0.212 0.000 0.774 274 G HN 0.504 nan 8.290 nan 0.000 0.543 275 D N -0.793 119.735 120.400 0.213 0.000 2.369 275 D HA 0.092 4.732 4.640 -0.001 0.000 0.211 275 D C 1.438 177.943 176.300 0.341 0.000 1.077 275 D CA -0.083 54.045 54.000 0.213 0.000 0.842 275 D CB 0.393 41.266 40.800 0.120 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.595 119.522 119.914 0.338 0.000 3.497 276 V HA 0.190 4.310 4.120 -0.001 0.000 0.272 276 V C -0.245 175.923 176.094 0.123 0.000 1.474 276 V CA 0.745 63.198 62.300 0.255 0.000 1.025 276 V CB 0.971 32.869 31.823 0.125 0.000 0.820 276 V HN 0.128 nan 8.190 nan 0.000 0.437 277 T N 2.968 117.627 114.554 0.176 0.000 2.963 277 T HA 0.598 4.948 4.350 -0.001 0.000 0.328 277 T C -0.972 173.922 174.700 0.324 0.000 1.048 277 T CA -0.185 61.937 62.100 0.036 0.000 1.033 277 T CB 0.447 69.300 68.868 -0.026 0.000 1.010 277 T HN 0.323 nan 8.240 nan 0.000 0.469 278 F N 1.090 121.208 119.950 0.279 0.000 2.664 278 F HA 0.936 5.462 4.527 -0.001 0.000 0.317 278 F C -1.712 174.088 175.800 -0.001 0.000 1.108 278 F CA -2.042 56.088 58.000 0.217 0.000 0.957 278 F CB 1.398 40.515 39.000 0.195 0.000 1.365 278 F HN 0.321 nan 8.300 nan 0.000 0.475 279 F N 0.688 120.417 119.950 -0.368 0.000 2.605 279 F HA 0.819 5.345 4.527 -0.001 0.000 0.320 279 F C -0.762 174.614 175.800 -0.706 0.000 1.159 279 F CA -1.083 56.498 58.000 -0.698 0.000 0.999 279 F CB 1.781 40.038 39.000 -1.238 0.000 1.258 279 F HN 0.996 nan 8.300 nan 0.000 0.464 280 G N 2.448 110.503 108.800 -1.241 0.000 2.660 280 G HA2 0.843 4.803 3.960 -0.001 0.000 0.290 280 G HA3 0.843 4.803 3.960 -0.001 0.000 0.290 280 G C -2.378 171.824 174.900 -1.164 0.000 1.432 280 G CA -0.386 43.971 45.100 -1.240 0.000 0.807 280 G HN 1.165 nan 8.290 nan 0.000 0.485 281 A N -0.562 121.941 122.820 -0.528 0.000 2.475 281 A HA 0.830 5.150 4.320 -0.001 0.000 0.301 281 A C -1.725 175.967 177.584 0.180 0.000 1.059 281 A CA -0.612 51.339 52.037 -0.144 0.000 0.710 281 A CB 2.089 20.950 19.000 -0.232 0.000 1.288 281 A HN 1.748 nan 8.150 nan 0.000 0.408 282 L N 0.943 122.397 121.223 0.386 0.000 2.385 282 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 282 L C -0.294 176.758 176.870 0.303 0.000 0.990 282 L CA -0.366 54.689 54.840 0.359 0.000 0.821 282 L CB 1.763 44.065 42.059 0.404 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.265 125.726 120.400 0.102 0.000 2.276 283 K HA 0.484 4.803 4.320 -0.001 0.000 0.285 283 K C -0.962 175.527 176.600 -0.185 0.000 1.062 283 K CA -0.462 55.615 56.287 -0.349 0.000 0.918 283 K CB 0.516 32.733 32.500 -0.472 0.000 1.055 283 K HN 0.745 nan 8.250 nan 0.000 0.477 284 L N 5.197 126.316 121.223 -0.173 0.000 2.417 284 L HA 0.199 4.539 4.340 -0.001 0.000 0.268 284 L C 0.654 177.480 176.870 -0.073 0.000 1.158 284 L CA -0.605 54.200 54.840 -0.058 0.000 0.819 284 L CB 0.406 42.472 42.059 0.011 0.000 1.112 284 L HN 0.593 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.199 121.223 -0.040 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.029 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