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_L 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 3.548 118.104 114.554 0.003 0.000 2.900 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 143 T C -0.701 174.005 174.700 0.010 0.000 1.044 143 T CA -0.527 61.579 62.100 0.009 0.000 0.995 143 T CB 2.402 71.281 68.868 0.018 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.397 122.207 119.800 0.018 0.000 2.421 144 Q HA 0.229 4.569 4.340 -0.000 0.000 0.242 144 Q C -0.698 175.336 176.000 0.056 0.000 1.024 144 Q CA -0.679 55.136 55.803 0.022 0.000 0.891 144 Q CB 0.606 29.359 28.738 0.024 0.000 1.222 144 Q HN 0.514 nan 8.270 nan 0.000 0.483 145 D N 1.739 122.170 120.400 0.052 0.000 2.362 145 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 145 D C -0.103 176.273 176.300 0.126 0.000 1.132 145 D CA 0.056 54.108 54.000 0.088 0.000 0.907 145 D CB 0.802 41.649 40.800 0.079 0.000 1.195 145 D HN 0.604 nan 8.370 nan 0.000 0.429 146 C N -0.020 119.361 119.300 0.135 0.000 3.289 146 C HA 0.763 5.223 4.460 -0.000 0.000 0.354 146 C C -1.226 173.713 174.990 -0.084 0.000 1.201 146 C CA -1.162 57.924 59.018 0.114 0.000 1.199 146 C CB 0.095 27.970 27.740 0.225 0.000 1.511 146 C HN 0.687 nan 8.230 nan 0.000 0.506 147 L N 1.336 122.404 121.223 -0.258 0.000 2.445 147 L HA 0.798 5.138 4.340 -0.000 0.000 0.262 147 L C -1.014 175.480 176.870 -0.627 0.000 0.974 147 L CA -0.068 54.447 54.840 -0.541 0.000 0.822 147 L CB 2.022 43.870 42.059 -0.353 0.000 1.339 147 L HN 1.040 nan 8.230 nan 0.000 0.409 148 Q N 3.781 123.096 119.800 -0.809 0.000 2.372 148 Q HA 0.685 5.024 4.340 -0.000 0.000 0.273 148 Q C -2.114 173.682 176.000 -0.340 0.000 1.078 148 Q CA -0.709 54.796 55.803 -0.497 0.000 0.806 148 Q CB 2.394 30.970 28.738 -0.271 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.561 125.608 121.223 -0.293 0.000 2.354 149 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 149 L C -0.410 176.500 176.870 0.067 0.000 1.005 149 L CA -1.054 53.689 54.840 -0.162 0.000 0.819 149 L CB 1.943 43.754 42.059 -0.413 0.000 1.311 149 L HN 0.668 nan 8.230 nan 0.000 0.423 150 I N -0.798 119.960 120.570 0.313 0.000 2.828 150 I HA 0.819 4.988 4.170 -0.000 0.000 0.302 150 I C 0.035 176.486 176.117 0.557 0.000 1.101 150 I CA -1.006 60.572 61.300 0.463 0.000 1.031 150 I CB 2.064 40.242 38.000 0.297 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.495 125.583 122.820 0.447 0.000 2.540 151 A HA 0.106 4.425 4.320 -0.000 0.000 0.239 151 A C -0.275 177.360 177.584 0.086 0.000 1.061 151 A CA 0.264 52.372 52.037 0.119 0.000 0.758 151 A CB -0.132 18.862 19.000 -0.010 0.000 0.991 151 A HN 0.803 nan 8.150 nan 0.000 0.502 152 D N 1.747 122.151 120.400 0.006 0.000 2.467 152 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 152 D C 1.209 177.499 176.300 -0.016 0.000 1.103 152 D CA 0.334 54.345 54.000 0.018 0.000 0.886 152 D CB 0.332 41.144 40.800 0.020 0.000 1.025 152 D HN 0.380 nan 8.370 nan 0.000 0.514 153 S N 2.648 118.348 115.700 0.000 0.000 2.537 153 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 153 S C 1.112 175.707 174.600 -0.009 0.000 0.981 153 S CA 0.372 58.566 58.200 -0.010 0.000 0.948 153 S CB 0.010 63.213 63.200 0.005 0.000 0.759 153 S HN 0.463 nan 8.310 nan 0.000 0.531 154 E N 1.097 121.295 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 154 E C -0.138 176.456 176.600 -0.011 0.000 1.049 154 E CA 0.259 56.657 56.400 -0.003 0.000 0.870 154 E CB 0.405 30.109 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.158 116.699 114.554 -0.023 0.000 2.907 155 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 155 T C -2.583 172.091 174.700 -0.043 0.000 1.043 155 T CA -1.342 60.740 62.100 -0.031 0.000 1.003 155 T CB 2.679 71.526 68.868 -0.035 0.000 1.084 155 T HN -0.063 nan 8.240 nan 0.000 0.483 156 P HA 0.273 nan 4.420 nan 0.000 0.284 156 P C -0.182 177.086 177.300 -0.053 0.000 1.258 156 P CA -0.472 62.603 63.100 -0.040 0.000 0.824 156 P CB 0.336 32.020 31.700 -0.026 0.000 1.038 157 T N -0.226 114.293 114.554 -0.057 0.000 2.946 157 T HA 0.186 4.536 4.350 -0.000 0.000 0.311 157 T C 0.692 175.379 174.700 -0.023 0.000 1.063 157 T CA -0.335 61.728 62.100 -0.062 0.000 1.139 157 T CB -0.275 68.560 68.868 -0.054 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.922 123.492 120.570 -0.001 0.000 2.371 158 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 158 I C 0.535 176.720 176.117 0.113 0.000 1.028 158 I CA -0.655 60.666 61.300 0.035 0.000 1.345 158 I CB 0.904 38.914 38.000 0.015 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.877 126.725 119.800 0.080 0.000 2.307 159 Q HA 0.390 4.729 4.340 -0.000 0.000 0.262 159 Q C -0.596 175.473 176.000 0.116 0.000 0.961 159 Q CA -0.385 55.484 55.803 0.110 0.000 0.882 159 Q CB 2.176 30.950 28.738 0.060 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.850 121.370 120.400 0.200 0.000 3.309 160 K HA 0.279 4.599 4.320 -0.000 0.000 0.187 160 K C -0.306 176.418 176.600 0.208 0.000 1.085 160 K CA -0.264 56.128 56.287 0.174 0.000 0.867 160 K CB 1.049 33.645 32.500 0.160 0.000 0.846 160 K HN 0.932 nan 8.250 nan 0.000 0.522 161 G N 1.003 109.882 108.800 0.133 0.000 3.106 161 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 161 G C 0.379 175.322 174.900 0.071 0.000 0.563 161 G CA 0.399 45.551 45.100 0.086 0.000 0.945 161 G HN 0.365 nan 8.290 nan 0.000 0.470 162 S N 0.221 115.900 115.700 -0.035 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.792 175.205 174.600 -0.312 0.000 0.947 162 S CA 2.089 60.155 58.200 -0.224 0.000 1.485 162 S CB -1.248 61.729 63.200 -0.372 0.000 1.892 162 S HN 1.368 nan 8.310 nan 0.000 0.542 163 Y N 0.998 121.321 120.300 0.038 0.000 2.528 163 Y HA 0.638 5.188 4.550 -0.000 0.000 0.335 163 Y C 0.500 176.405 175.900 0.008 0.000 1.093 163 Y CA -0.624 57.461 58.100 -0.025 0.000 1.134 163 Y CB 1.733 40.170 38.460 -0.038 0.000 1.253 163 Y HN -0.006 nan 8.280 nan 0.000 0.478 164 T N 3.008 117.591 114.554 0.048 0.000 2.841 164 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 164 T C -1.270 173.341 174.700 -0.150 0.000 0.991 164 T CA -0.674 61.450 62.100 0.040 0.000 0.966 164 T CB 0.235 69.107 68.868 0.006 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.604 121.526 119.950 -0.048 0.000 2.450 165 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 165 F C 0.323 175.970 175.800 -0.255 0.000 1.093 165 F CA -1.154 56.773 58.000 -0.121 0.000 1.003 165 F CB 1.202 40.145 39.000 -0.093 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.672 124.400 119.914 -0.310 0.000 2.583 166 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 166 V C -2.000 173.572 176.094 -0.870 0.000 1.051 166 V CA -1.603 60.283 62.300 -0.690 0.000 1.010 166 V CB 0.933 32.040 31.823 -1.192 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.142 nan 4.420 nan 0.000 0.284 167 P C -0.913 176.161 177.300 -0.377 0.000 1.343 167 P CA -0.360 62.519 63.100 -0.369 0.000 0.826 167 P CB 0.249 31.835 31.700 -0.191 0.000 0.956 168 W N 4.064 125.386 121.300 0.038 0.000 2.251 168 W HA 0.456 5.116 4.660 -0.000 0.000 0.329 168 W C 0.116 176.655 176.519 0.033 0.000 1.234 168 W CA -0.792 56.580 57.345 0.046 0.000 1.228 168 W CB 0.830 30.333 29.460 0.071 0.000 1.135 168 W HN 0.205 nan 8.180 nan 0.000 0.576 169 L N 3.830 125.268 121.223 0.359 0.000 2.410 169 L HA 0.462 4.802 4.340 -0.000 0.000 0.270 169 L C -0.957 176.014 176.870 0.168 0.000 0.983 169 L CA -1.074 53.886 54.840 0.199 0.000 0.822 169 L CB 1.295 43.447 42.059 0.154 0.000 1.285 169 L HN 0.364 nan 8.230 nan 0.000 0.409 170 L N 3.400 124.682 121.223 0.098 0.000 2.534 170 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 170 L C 1.214 178.121 176.870 0.062 0.000 1.178 170 L CA 1.027 55.891 54.840 0.041 0.000 0.907 170 L CB 0.975 43.044 42.059 0.016 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.150 120.877 115.700 0.044 0.000 2.371 171 S HA 0.192 4.662 4.470 -0.000 0.000 0.221 171 S C 0.045 174.786 174.600 0.235 0.000 1.036 171 S CA 0.722 59.001 58.200 0.133 0.000 0.965 171 S CB -0.058 63.234 63.200 0.153 0.000 0.845 171 S HN 0.689 nan 8.310 nan 0.000 0.475 172 F N -0.207 119.748 119.950 0.008 0.000 2.725 172 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 172 F C -1.403 174.396 175.800 -0.002 0.000 1.121 172 F CA -1.210 56.793 58.000 0.006 0.000 0.978 172 F CB 0.860 39.865 39.000 0.008 0.000 1.274 172 F HN -0.057 nan 8.300 nan 0.000 0.440 173 K N 3.892 124.330 120.400 0.064 0.000 2.507 173 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 173 K C -1.723 174.975 176.600 0.164 0.000 0.943 173 K CA -0.759 55.499 56.287 -0.048 0.000 0.808 173 K CB 1.990 34.463 32.500 -0.045 0.000 1.142 173 K HN 1.024 nan 8.250 nan 0.000 0.426 174 R N 3.033 123.641 120.500 0.181 0.000 2.534 174 R HA 0.513 4.853 4.340 -0.000 0.000 0.301 174 R C -0.383 175.986 176.300 0.115 0.000 0.961 174 R CA 0.463 56.686 56.100 0.205 0.000 0.871 174 R CB 1.533 32.023 30.300 0.317 0.000 1.170 174 R HN 0.961 nan 8.270 nan 0.000 0.446 175 G N 1.397 110.247 108.800 0.083 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 0.041 174.969 174.900 0.045 0.000 1.339 175 G CA 0.011 45.147 45.100 0.060 0.000 0.884 175 G HN 0.759 nan 8.290 nan 0.000 0.559 176 S N -1.679 114.046 115.700 0.042 0.000 2.733 176 S HA 0.595 5.065 4.470 -0.000 0.000 0.247 176 S C 1.996 176.620 174.600 0.041 0.000 1.043 176 S CA 1.103 59.323 58.200 0.033 0.000 1.066 176 S CB 0.879 64.096 63.200 0.027 0.000 1.045 176 S HN 2.120 nan 8.310 nan 0.000 0.586 177 A N 1.498 124.358 122.820 0.068 0.000 2.016 177 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 177 A C 0.726 178.369 177.584 0.097 0.000 1.162 177 A CA 0.549 52.655 52.037 0.115 0.000 0.662 177 A CB -0.238 18.873 19.000 0.185 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.884 120.367 121.223 0.048 0.000 2.354 178 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 178 L C -0.475 176.355 176.870 -0.067 0.000 1.005 178 L CA -0.526 54.291 54.840 -0.038 0.000 0.819 178 L CB 2.158 44.177 42.059 -0.066 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.659 120.801 120.200 -0.096 0.000 2.408 179 E HA 0.272 4.621 4.350 -0.000 0.000 0.275 179 E C -1.603 174.937 176.600 -0.101 0.000 0.935 179 E CA -0.765 55.586 56.400 -0.082 0.000 0.775 179 E CB 2.957 32.625 29.700 -0.054 0.000 1.277 179 E HN 0.458 nan 8.360 nan 0.000 0.455 180 E N 2.295 122.447 120.200 -0.079 0.000 2.197 180 E HA 0.234 4.583 4.350 -0.000 0.000 0.281 180 E C -1.265 175.315 176.600 -0.034 0.000 0.995 180 E CA -0.322 56.039 56.400 -0.065 0.000 0.808 180 E CB 1.168 30.842 29.700 -0.043 0.000 1.093 180 E HN 0.283 nan 8.360 nan 0.000 0.394 181 K N 4.366 124.752 120.400 -0.023 0.000 2.637 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 181 K C -1.062 175.537 176.600 -0.000 0.000 0.971 181 K CA -0.274 56.003 56.287 -0.016 0.000 0.858 181 K CB 0.750 33.232 32.500 -0.030 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.235 123.438 120.200 0.005 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.455 176.163 176.600 0.030 0.000 1.282 182 E CA 0.718 57.121 56.400 0.004 0.000 0.707 182 E CB -1.112 28.576 29.700 -0.021 0.000 1.150 182 E HN 0.904 nan 8.360 nan 0.000 0.362 183 N N -0.665 118.085 118.700 0.084 0.000 2.741 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 183 N C -0.719 174.950 175.510 0.266 0.000 1.112 183 N CA 1.790 54.959 53.050 0.198 0.000 0.750 183 N CB -0.169 38.403 38.487 0.142 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.065 120.548 120.400 0.139 0.000 2.444 184 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 184 K C -0.283 176.321 176.600 0.007 0.000 0.993 184 K CA -0.683 55.676 56.287 0.120 0.000 0.847 184 K CB 1.701 34.240 32.500 0.066 0.000 1.340 184 K HN -0.007 nan 8.250 nan 0.000 0.446 185 I N 2.600 123.138 120.570 -0.053 0.000 2.315 185 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 185 I C -0.777 175.243 176.117 -0.162 0.000 1.006 185 I CA -0.842 60.343 61.300 -0.192 0.000 1.265 185 I CB 0.947 38.710 38.000 -0.394 0.000 1.387 185 I HN 0.254 nan 8.210 nan 0.000 0.475 186 L N 8.566 129.700 121.223 -0.148 0.000 2.282 186 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 186 L C -0.411 176.363 176.870 -0.160 0.000 1.033 186 L CA -0.277 54.484 54.840 -0.132 0.000 0.807 186 L CB 1.534 43.540 42.059 -0.089 0.000 1.209 186 L HN 0.261 nan 8.230 nan 0.000 0.423 187 V N 6.316 126.119 119.914 -0.185 0.000 2.530 187 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 187 V C 0.758 176.798 176.094 -0.091 0.000 1.048 187 V CA -0.413 61.771 62.300 -0.194 0.000 0.997 187 V CB 1.008 32.669 31.823 -0.271 0.000 0.987 187 V HN 0.770 nan 8.190 nan 0.000 0.477 188 K N 2.794 123.177 120.400 -0.028 0.000 2.402 188 K HA 0.374 4.693 4.320 -0.000 0.000 0.204 188 K C 0.015 176.634 176.600 0.032 0.000 1.056 188 K CA 0.105 56.390 56.287 -0.004 0.000 1.069 188 K CB 1.190 33.691 32.500 0.000 0.000 0.888 188 K HN 0.693 nan 8.250 nan 0.000 0.546 189 E N 0.951 121.202 120.200 0.084 0.000 2.287 189 E HA 0.175 4.525 4.350 -0.000 0.000 0.274 189 E C -1.237 175.457 176.600 0.157 0.000 0.896 189 E CA -0.241 56.220 56.400 0.101 0.000 0.788 189 E CB 1.900 31.661 29.700 0.102 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.568 116.173 114.554 0.085 0.000 2.946 190 T HA 0.453 4.803 4.350 -0.000 0.000 0.311 190 T C 0.333 175.076 174.700 0.071 0.000 1.063 190 T CA 0.501 62.648 62.100 0.079 0.000 1.139 190 T CB 0.797 69.675 68.868 0.018 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.188 110.037 108.800 0.081 0.000 2.317 191 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 191 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 191 G C -2.238 172.571 174.900 -0.151 0.000 1.287 191 G CA -0.986 44.045 45.100 -0.114 0.000 0.850 191 G HN 0.485 nan 8.290 nan 0.000 0.515 192 Y N -0.140 120.105 120.300 -0.091 0.000 2.326 192 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 192 Y C -0.104 175.722 175.900 -0.123 0.000 1.023 192 Y CA -0.244 57.874 58.100 0.030 0.000 1.143 192 Y CB 1.300 39.775 38.460 0.024 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.739 122.840 119.950 0.252 0.000 2.579 193 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 193 F C -0.865 175.109 175.800 0.290 0.000 1.058 193 F CA -1.495 56.636 58.000 0.218 0.000 0.944 193 F CB 1.331 40.402 39.000 0.118 0.000 1.245 193 F HN 0.257 nan 8.300 nan 0.000 0.477 194 F N 4.027 124.175 119.950 0.330 0.000 2.332 194 F HA 0.664 5.191 4.527 -0.000 0.000 0.368 194 F C -0.896 175.070 175.800 0.277 0.000 1.110 194 F CA -1.004 57.146 58.000 0.251 0.000 1.087 194 F CB 0.171 39.283 39.000 0.186 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.457 127.873 120.570 -0.255 0.000 2.437 195 I HA 0.385 4.555 4.170 -0.000 0.000 0.298 195 I C -1.081 174.748 176.117 -0.479 0.000 0.984 195 I CA -1.068 60.082 61.300 -0.251 0.000 1.214 195 I CB 1.444 39.444 38.000 0.000 0.000 1.365 195 I HN 0.599 nan 8.210 nan 0.000 0.469 196 Y N 2.574 122.643 120.300 -0.386 0.000 2.544 196 Y HA 0.909 5.459 4.550 -0.000 0.000 0.342 196 Y C -0.547 175.275 175.900 -0.131 0.000 1.062 196 Y CA -1.178 56.681 58.100 -0.403 0.000 1.023 196 Y CB 1.800 40.074 38.460 -0.311 0.000 1.308 196 Y HN 0.632 nan 8.280 nan 0.000 0.457 197 G N 1.843 110.515 108.800 -0.213 0.000 2.755 197 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 197 G C -2.577 172.127 174.900 -0.327 0.000 1.441 197 G CA -0.949 44.041 45.100 -0.183 0.000 0.964 197 G HN 0.892 nan 8.290 nan 0.000 0.540 198 Q N 0.732 120.206 119.800 -0.543 0.000 2.359 198 Q HA 0.736 5.076 4.340 -0.000 0.000 0.274 198 Q C -1.789 173.928 176.000 -0.473 0.000 1.074 198 Q CA -0.734 54.803 55.803 -0.443 0.000 0.810 198 Q CB 2.945 31.377 28.738 -0.509 0.000 1.342 198 Q HN 0.486 nan 8.270 nan 0.000 0.427 199 V N 3.361 123.112 119.914 -0.271 0.000 2.789 199 V HA 0.440 4.560 4.120 -0.000 0.000 0.311 199 V C -1.194 174.700 176.094 -0.333 0.000 1.073 199 V CA -0.905 61.163 62.300 -0.386 0.000 0.921 199 V CB 1.849 33.305 31.823 -0.612 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 L N 5.069 126.089 121.223 -0.337 0.000 2.262 200 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 200 L C -1.073 175.612 176.870 -0.309 0.000 1.035 200 L CA -0.034 54.691 54.840 -0.191 0.000 0.820 200 L CB 0.324 42.341 42.059 -0.069 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.554 122.861 120.300 0.010 0.000 2.313 201 Y HA 0.427 4.977 4.550 -0.000 0.000 0.332 201 Y C 1.358 177.257 175.900 -0.001 0.000 1.071 201 Y CA -0.010 58.089 58.100 -0.002 0.000 1.169 201 Y CB 1.496 39.952 38.460 -0.006 0.000 1.192 201 Y HN 0.675 nan 8.280 nan 0.000 0.487 202 T N -2.370 112.255 114.554 0.118 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.354 174.389 174.700 0.071 0.000 1.008 202 T CA -0.551 61.593 62.100 0.073 0.000 0.929 202 T CB -0.150 68.738 68.868 0.033 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.269 121.731 120.400 0.103 0.000 2.264 203 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 203 D C 0.724 177.052 176.300 0.046 0.000 1.070 203 D CA -0.375 53.668 54.000 0.072 0.000 0.912 203 D CB 1.985 42.837 40.800 0.088 0.000 1.193 203 D HN 0.034 nan 8.370 nan 0.000 0.427 204 K N 0.615 121.037 120.400 0.036 0.000 2.365 204 K HA 0.050 4.370 4.320 -0.000 0.000 0.197 204 K C 0.341 176.964 176.600 0.038 0.000 1.042 204 K CA 0.222 56.529 56.287 0.033 0.000 0.987 204 K CB -0.025 32.493 32.500 0.031 0.000 0.779 204 K HN 0.347 nan 8.250 nan 0.000 0.484 205 T N 0.976 115.550 114.554 0.034 0.000 2.934 205 T HA -0.130 4.220 4.350 -0.000 0.000 0.321 205 T C 0.931 175.664 174.700 0.055 0.000 1.080 205 T CA 0.595 62.731 62.100 0.061 0.000 1.132 205 T CB 0.167 69.048 68.868 0.023 0.000 1.039 205 T HN 0.401 nan 8.240 nan 0.000 0.543 206 Y N 1.265 121.542 120.300 -0.038 0.000 2.315 206 Y HA 0.198 4.748 4.550 -0.000 0.000 0.288 206 Y C 0.630 176.496 175.900 -0.056 0.000 1.154 206 Y CA 0.477 58.554 58.100 -0.039 0.000 1.229 206 Y CB 0.089 38.528 38.460 -0.035 0.000 0.980 206 Y HN 0.598 nan 8.280 nan 0.000 0.540 207 A N 1.413 123.689 122.820 -0.906 0.000 2.465 207 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 207 A C -0.964 176.285 177.584 -0.558 0.000 1.041 207 A CA -0.915 50.636 52.037 -0.809 0.000 0.718 207 A CB 1.053 19.355 19.000 -1.163 0.000 1.266 207 A HN 0.196 nan 8.150 nan 0.000 0.403 208 M N 0.962 120.261 119.600 -0.503 0.000 2.777 208 M HA 0.896 5.376 4.480 -0.000 0.000 0.307 208 M C 0.481 176.297 176.300 -0.806 0.000 1.228 208 M CA -0.147 54.748 55.300 -0.674 0.000 0.871 208 M CB 1.667 33.755 32.600 -0.853 0.000 1.721 208 M HN 1.626 nan 8.290 nan 0.000 0.487 209 G N 0.222 108.449 108.800 -0.956 0.000 2.337 209 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 209 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 209 G C -1.997 172.847 174.900 -0.093 0.000 1.335 209 G CA -0.804 43.984 45.100 -0.521 0.000 0.875 209 G HN 1.082 nan 8.290 nan 0.000 0.579 210 H N -2.064 117.012 119.070 0.011 0.000 2.960 210 H HA 0.843 5.399 4.556 -0.000 0.000 0.338 210 H C -0.900 174.409 175.328 -0.032 0.000 1.261 210 H CA -1.309 54.745 56.048 0.009 0.000 1.136 210 H CB 1.608 31.391 29.762 0.035 0.000 1.875 210 H HN 0.549 nan 8.280 nan 0.000 0.550 211 L N 1.426 122.693 121.223 0.074 0.000 2.362 211 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 211 L C -0.745 176.133 176.870 0.014 0.000 0.998 211 L CA -0.841 54.008 54.840 0.015 0.000 0.820 211 L CB 2.075 44.123 42.059 -0.018 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.252 123.854 120.570 0.053 0.000 2.306 212 I HA 0.257 4.426 4.170 -0.000 0.000 0.288 212 I C -0.143 175.984 176.117 0.018 0.000 1.036 212 I CA -0.146 61.184 61.300 0.050 0.000 1.221 212 I CB 1.010 39.146 38.000 0.227 0.000 1.385 212 I HN 0.652 nan 8.210 nan 0.000 0.472 213 Q N 5.928 125.721 119.800 -0.011 0.000 2.248 213 Q HA 0.599 4.939 4.340 -0.000 0.000 0.263 213 Q C -0.443 175.549 176.000 -0.012 0.000 1.007 213 Q CA -0.988 54.796 55.803 -0.032 0.000 0.877 213 Q CB 2.769 31.478 28.738 -0.048 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.096 121.571 120.500 -0.041 0.000 2.480 214 R HA 0.312 4.652 4.340 -0.000 0.000 0.306 214 R C -1.184 175.090 176.300 -0.043 0.000 0.958 214 R CA -0.562 55.511 56.100 -0.044 0.000 0.861 214 R CB 0.922 31.184 30.300 -0.063 0.000 1.171 214 R HN 0.487 nan 8.270 nan 0.000 0.445 215 K N 4.430 124.804 120.400 -0.044 0.000 2.300 215 K HA 0.195 4.515 4.320 -0.000 0.000 0.264 215 K C -0.605 175.962 176.600 -0.055 0.000 1.083 215 K CA -0.464 55.797 56.287 -0.043 0.000 0.958 215 K CB 1.362 33.838 32.500 -0.041 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.208 121.581 120.400 -0.045 0.000 2.489 216 K HA -0.060 4.260 4.320 -0.000 0.000 0.278 216 K C 1.042 177.606 176.600 -0.061 0.000 1.000 216 K CA -0.192 56.067 56.287 -0.047 0.000 1.012 216 K CB 1.003 33.498 32.500 -0.008 0.000 0.903 216 K HN 0.251 nan 8.250 nan 0.000 0.485 217 V N 3.747 123.595 119.914 -0.109 0.000 2.878 217 V HA -0.070 4.049 4.120 -0.000 0.000 0.250 217 V C 0.119 176.204 176.094 -0.015 0.000 1.075 217 V CA 0.989 63.219 62.300 -0.117 0.000 1.096 217 V CB -0.181 31.506 31.823 -0.227 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.543 118.475 119.070 -0.087 0.000 2.504 218 H HA 0.623 5.179 4.556 -0.000 0.000 0.322 218 H C -0.996 174.204 175.328 -0.213 0.000 1.055 218 H CA -0.770 55.173 56.048 -0.175 0.000 1.231 218 H CB 1.695 31.417 29.762 -0.067 0.000 1.417 218 H HN 0.167 nan 8.280 nan 0.000 0.472 219 V N 4.935 124.677 119.914 -0.287 0.000 2.638 219 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 219 V C -0.856 174.953 176.094 -0.476 0.000 1.052 219 V CA -0.814 61.350 62.300 -0.228 0.000 0.885 219 V CB 1.388 33.145 31.823 -0.110 0.000 0.999 219 V HN 0.547 nan 8.190 nan 0.000 0.424 220 F N 1.913 121.870 119.950 0.012 0.000 2.508 220 F HA 0.785 5.311 4.527 -0.000 0.000 0.325 220 F C 1.202 177.003 175.800 0.001 0.000 1.090 220 F CA 0.423 58.423 58.000 -0.001 0.000 0.945 220 F CB 1.814 40.812 39.000 -0.004 0.000 1.156 220 F HN 0.835 nan 8.300 nan 0.000 0.463 221 G N 2.262 111.162 108.800 0.167 0.000 2.661 221 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.327 221 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.327 221 G C 0.581 175.519 174.900 0.064 0.000 1.320 221 G CA 0.813 45.971 45.100 0.097 0.000 0.997 221 G HN 0.893 nan 8.290 nan 0.000 0.543 222 D N 1.603 122.037 120.400 0.057 0.000 2.325 222 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 222 D C 0.749 177.075 176.300 0.043 0.000 1.122 222 D CA 0.534 54.558 54.000 0.040 0.000 0.850 222 D CB -0.313 40.506 40.800 0.031 0.000 0.921 222 D HN 0.678 nan 8.370 nan 0.000 0.513 223 E N 0.149 120.387 120.200 0.063 0.000 2.422 223 E HA 0.166 4.516 4.350 -0.000 0.000 0.260 223 E C -0.095 176.528 176.600 0.037 0.000 1.108 223 E CA -0.174 56.264 56.400 0.064 0.000 0.943 223 E CB 1.025 30.788 29.700 0.105 0.000 0.961 223 E HN 0.264 nan 8.360 nan 0.000 0.443 224 L N 1.930 123.171 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.456 178.333 176.870 0.011 0.000 1.049 224 L CA -0.196 54.654 54.840 0.016 0.000 0.804 224 L CB 1.448 43.515 42.059 0.013 0.000 1.195 224 L HN 0.612 nan 8.230 nan 0.000 0.428 225 S N 2.715 118.415 115.700 0.001 0.000 2.453 225 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 225 S C 0.315 174.906 174.600 -0.014 0.000 1.005 225 S CA 0.178 58.373 58.200 -0.009 0.000 0.949 225 S CB -0.062 63.128 63.200 -0.017 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.179 123.394 121.223 -0.013 0.000 2.305 226 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 226 L C -1.140 175.715 176.870 -0.024 0.000 1.013 226 L CA -0.557 54.270 54.840 -0.021 0.000 0.819 226 L CB 1.802 43.848 42.059 -0.022 0.000 1.227 226 L HN 0.020 nan 8.230 nan 0.000 0.417 227 V N 3.406 123.298 119.914 -0.036 0.000 2.555 227 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 227 V C -0.043 176.007 176.094 -0.074 0.000 1.038 227 V CA -0.605 61.666 62.300 -0.049 0.000 0.887 227 V CB 2.138 33.930 31.823 -0.053 0.000 0.991 227 V HN 0.766 nan 8.190 nan 0.000 0.434 228 T N 6.181 120.687 114.554 -0.079 0.000 2.727 228 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 228 T C 1.192 175.777 174.700 -0.190 0.000 0.942 228 T CA -0.198 61.843 62.100 -0.100 0.000 0.997 228 T CB 0.783 69.614 68.868 -0.062 0.000 0.917 228 T HN 0.417 nan 8.240 nan 0.000 0.487 229 L N 2.306 123.348 121.223 -0.301 0.000 2.049 229 L HA 0.258 4.598 4.340 -0.000 0.000 0.203 229 L C -0.126 176.146 176.870 -0.997 0.000 1.074 229 L CA 1.168 55.570 54.840 -0.730 0.000 0.749 229 L CB 0.021 41.537 42.059 -0.906 0.000 0.907 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.062 118.881 119.950 -0.013 0.000 2.619 230 F HA 0.502 5.028 4.527 -0.000 0.000 0.308 230 F C -0.272 175.496 175.800 -0.054 0.000 1.097 230 F CA -1.034 56.950 58.000 -0.026 0.000 0.953 230 F CB 1.462 40.445 39.000 -0.029 0.000 1.287 230 F HN -0.145 nan 8.300 nan 0.000 0.446 231 R N 0.859 121.420 120.500 0.100 0.000 2.574 231 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 231 R C -1.983 174.253 176.300 -0.107 0.000 1.004 231 R CA -0.522 55.555 56.100 -0.038 0.000 0.895 231 R CB 1.411 31.682 30.300 -0.049 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.711 123.132 118.600 -0.299 0.000 2.358 232 c HA 0.784 5.354 4.570 -0.000 0.000 0.342 232 c C -0.064 173.851 174.090 -0.292 0.000 1.234 232 c CA -0.503 55.640 56.329 -0.310 0.000 1.969 232 c CB 0.302 42.495 42.510 -0.527 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.117 125.571 120.570 -0.192 0.000 2.680 233 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 233 I C -1.733 174.280 176.117 -0.175 0.000 1.244 233 I CA -0.147 61.022 61.300 -0.218 0.000 1.042 233 I CB 1.755 39.642 38.000 -0.189 0.000 1.277 233 I HN 0.572 nan 8.210 nan 0.000 0.423 234 Q N 5.615 125.279 119.800 -0.228 0.000 2.347 234 Q HA 0.442 4.782 4.340 -0.000 0.000 0.271 234 Q C -1.263 174.619 176.000 -0.195 0.000 1.064 234 Q CA -0.857 54.850 55.803 -0.160 0.000 0.800 234 Q CB 2.655 31.336 28.738 -0.094 0.000 1.304 234 Q HN 0.613 nan 8.270 nan 0.000 0.438 235 N N 2.264 120.884 118.700 -0.132 0.000 2.520 235 N HA 0.285 5.025 4.740 -0.000 0.000 0.273 235 N C -0.315 175.146 175.510 -0.081 0.000 1.155 235 N CA 0.198 53.174 53.050 -0.124 0.000 0.967 235 N CB 0.716 39.171 38.487 -0.054 0.000 1.092 235 N HN 0.390 nan 8.380 nan 0.000 0.457 236 M N 2.353 121.908 119.600 -0.075 0.000 2.578 236 M HA 0.507 4.987 4.480 -0.000 0.000 0.321 236 M C -1.974 174.330 176.300 0.006 0.000 1.182 236 M CA -1.984 53.299 55.300 -0.028 0.000 0.965 236 M CB 1.068 33.648 32.600 -0.034 0.000 1.694 236 M HN 0.305 nan 8.290 nan 0.000 0.461 237 P HA 0.375 nan 4.420 nan 0.000 0.284 237 P C -0.444 176.873 177.300 0.027 0.000 1.292 237 P CA -0.252 62.861 63.100 0.023 0.000 0.800 237 P CB 1.348 33.061 31.700 0.021 0.000 1.188 238 E N -1.185 119.030 120.200 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 0.417 56.832 56.400 0.025 0.000 0.886 238 E CB 0.249 29.963 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.100 113.466 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 239 T C 0.061 174.773 174.700 0.021 0.000 0.990 239 T CA -0.829 61.282 62.100 0.019 0.000 0.976 239 T CB 1.152 70.029 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.595 121.831 121.223 0.021 0.000 3.573 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.578 240 L C -2.441 174.446 176.870 0.028 0.000 1.299 240 L CA -0.600 54.254 54.840 0.023 0.000 0.914 240 L CB -1.502 40.570 42.059 0.021 0.000 1.563 240 L HN 0.517 nan 8.230 nan 0.000 0.860 241 P HA 0.224 nan 4.420 nan 0.000 0.271 241 P C -0.438 176.892 177.300 0.050 0.000 1.226 241 P CA 0.173 63.298 63.100 0.041 0.000 0.765 241 P CB 0.578 32.305 31.700 0.045 0.000 0.835 242 N N 2.270 121.002 118.700 0.055 0.000 2.751 242 N HA 0.215 4.955 4.740 -0.000 0.000 0.234 242 N C -1.341 174.212 175.510 0.072 0.000 1.403 242 N CA -0.474 52.612 53.050 0.060 0.000 0.747 242 N CB 0.259 38.772 38.487 0.044 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.483 119.247 118.700 0.106 0.000 2.354 243 N HA 0.367 5.107 4.740 -0.000 0.000 0.287 243 N C -0.665 174.951 175.510 0.177 0.000 1.016 243 N CA -0.372 52.750 53.050 0.120 0.000 0.871 243 N CB 1.721 40.268 38.487 0.100 0.000 1.299 243 N HN 0.420 nan 8.380 nan 0.000 0.482 244 S N 0.305 116.090 115.700 0.142 0.000 2.672 244 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 244 S C -0.204 174.520 174.600 0.206 0.000 1.207 244 S CA -0.558 57.732 58.200 0.150 0.000 1.002 244 S CB 1.428 64.697 63.200 0.114 0.000 0.998 244 S HN 0.549 nan 8.310 nan 0.000 0.542 245 c N 2.402 121.153 118.600 0.253 0.000 2.505 245 c HA 0.650 5.220 4.570 -0.000 0.000 0.342 245 c C -1.443 172.838 174.090 0.318 0.000 1.121 245 c CA -0.577 55.919 56.329 0.280 0.000 1.306 245 c CB -0.144 42.581 42.510 0.358 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.716 124.089 120.300 0.121 0.000 2.429 246 Y HA 0.775 5.325 4.550 -0.000 0.000 0.342 246 Y C -0.155 175.797 175.900 0.086 0.000 1.004 246 Y CA -0.075 58.095 58.100 0.116 0.000 1.075 246 Y CB 1.749 40.278 38.460 0.114 0.000 1.214 246 Y HN 0.620 nan 8.280 nan 0.000 0.455 247 S N 3.571 119.103 115.700 -0.280 0.000 2.535 247 S HA 0.903 5.373 4.470 -0.000 0.000 0.272 247 S C -1.843 172.458 174.600 -0.498 0.000 1.149 247 S CA 0.034 58.125 58.200 -0.181 0.000 0.888 247 S CB 0.779 63.929 63.200 -0.082 0.000 1.110 247 S HN 1.300 nan 8.310 nan 0.000 0.463 248 A N 2.189 124.747 122.820 -0.436 0.000 2.604 248 A HA 0.982 5.302 4.320 -0.000 0.000 0.295 248 A C -0.124 176.942 177.584 -0.863 0.000 1.067 248 A CA -0.125 51.487 52.037 -0.709 0.000 0.683 248 A CB 1.138 19.859 19.000 -0.464 0.000 1.281 248 A HN 1.624 nan 8.150 nan 0.000 0.407 249 G N -0.436 107.597 108.800 -1.279 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 -1.541 173.326 174.900 -0.055 0.000 1.360 249 G CA -0.584 44.117 45.100 -0.665 0.000 0.783 249 G HN 0.785 nan 8.290 nan 0.000 0.484 250 I N 0.633 121.422 120.570 0.365 0.000 2.460 250 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 250 I C 0.348 176.748 176.117 0.471 0.000 0.989 250 I CA -0.702 60.856 61.300 0.430 0.000 1.173 250 I CB 1.882 40.092 38.000 0.349 0.000 1.338 250 I HN 0.741 nan 8.210 nan 0.000 0.456 251 A N 4.713 127.794 122.820 0.434 0.000 2.572 251 A HA 0.678 4.998 4.320 -0.000 0.000 0.295 251 A C -1.171 176.624 177.584 0.352 0.000 1.072 251 A CA -0.763 51.472 52.037 0.329 0.000 0.691 251 A CB 1.830 20.955 19.000 0.209 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.435 121.979 120.400 0.240 0.000 2.248 252 K HA 0.675 4.995 4.320 -0.000 0.000 0.281 252 K C -1.393 175.231 176.600 0.040 0.000 1.054 252 K CA 0.092 56.409 56.287 0.051 0.000 0.903 252 K CB 0.180 32.632 32.500 -0.080 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.916 124.187 121.223 0.080 0.000 2.346 253 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 253 L C -0.309 176.558 176.870 -0.004 0.000 1.007 253 L CA -1.192 53.643 54.840 -0.010 0.000 0.818 253 L CB 2.012 43.955 42.059 -0.194 0.000 1.284 253 L HN 0.655 nan 8.230 nan 0.000 0.424 254 E N 1.258 121.419 120.200 -0.066 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.618 175.915 176.600 -0.111 0.000 0.977 254 E CA -0.557 55.795 56.400 -0.079 0.000 0.827 254 E CB 1.377 31.002 29.700 -0.125 0.000 1.130 254 E HN 0.447 nan 8.360 nan 0.000 0.394 255 E N 2.189 122.340 120.200 -0.082 0.000 2.491 255 E HA 0.090 4.440 4.350 -0.000 0.000 0.250 255 E C 0.218 176.736 176.600 -0.136 0.000 1.061 255 E CA 1.102 57.457 56.400 -0.076 0.000 0.942 255 E CB -0.348 29.331 29.700 -0.035 0.000 0.957 255 E HN 0.780 nan 8.360 nan 0.000 0.480 256 G N 4.271 112.994 108.800 -0.127 0.000 2.284 256 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G C -0.133 174.683 174.900 -0.139 0.000 0.998 256 G CA -0.104 44.916 45.100 -0.134 0.000 0.651 256 G HN 0.603 nan 8.290 nan 0.000 0.489 257 D N 1.352 121.658 120.400 -0.156 0.000 2.357 257 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 257 D C 0.480 176.700 176.300 -0.133 0.000 1.153 257 D CA 0.452 54.368 54.000 -0.140 0.000 0.918 257 D CB 0.818 41.530 40.800 -0.147 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.172 120.309 120.200 -0.104 0.000 2.266 258 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 258 E C -0.664 175.901 176.600 -0.058 0.000 0.879 258 E CA -0.686 55.662 56.400 -0.086 0.000 0.762 258 E CB 2.095 31.762 29.700 -0.056 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.727 123.924 121.223 -0.043 0.000 2.325 259 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 259 L C -0.295 176.693 176.870 0.197 0.000 1.023 259 L CA -0.628 54.244 54.840 0.054 0.000 0.811 259 L CB 1.369 43.435 42.059 0.011 0.000 1.249 259 L HN 0.561 nan 8.230 nan 0.000 0.431 260 Q N 3.113 123.032 119.800 0.197 0.000 2.379 260 Q HA 0.635 4.975 4.340 -0.000 0.000 0.278 260 Q C -1.575 174.379 176.000 -0.078 0.000 1.068 260 Q CA -0.885 55.022 55.803 0.173 0.000 0.816 260 Q CB 2.997 31.849 28.738 0.189 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.832 122.892 121.223 -0.272 0.000 2.298 261 L HA 0.882 5.222 4.340 -0.000 0.000 0.284 261 L C -1.389 175.331 176.870 -0.251 0.000 1.013 261 L CA -0.521 54.060 54.840 -0.432 0.000 0.824 261 L CB 1.266 42.826 42.059 -0.831 0.000 1.221 261 L HN 0.921 nan 8.230 nan 0.000 0.418 262 A N 6.316 128.950 122.820 -0.310 0.000 2.355 262 A HA 0.703 5.022 4.320 -0.000 0.000 0.317 262 A C -0.786 176.644 177.584 -0.256 0.000 1.094 262 A CA -0.576 51.104 52.037 -0.595 0.000 0.764 262 A CB 1.081 19.610 19.000 -0.785 0.000 1.230 262 A HN 0.712 nan 8.150 nan 0.000 0.448 263 I N 4.050 124.478 120.570 -0.237 0.000 2.306 263 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 263 I C -1.914 174.239 176.117 0.060 0.000 1.036 263 I CA -1.937 59.365 61.300 0.002 0.000 1.221 263 I CB 1.860 39.890 38.000 0.049 0.000 1.385 263 I HN 0.436 nan 8.210 nan 0.000 0.472 264 P HA 0.132 nan 4.420 nan 0.000 0.231 264 P C -0.621 176.598 177.300 -0.135 0.000 1.756 264 P CA 0.088 63.166 63.100 -0.037 0.000 0.990 264 P CB -0.088 31.613 31.700 0.002 0.000 1.973 265 R N 0.805 121.249 120.500 -0.094 0.000 2.561 265 R HA 0.280 4.620 4.340 -0.000 0.000 0.266 265 R C -0.431 175.844 176.300 -0.042 0.000 1.091 265 R CA -0.745 55.312 56.100 -0.070 0.000 0.927 265 R CB 1.767 32.045 30.300 -0.036 0.000 1.240 265 R HN 0.243 nan 8.270 nan 0.000 0.449 266 E N 2.157 122.333 120.200 -0.041 0.000 2.344 266 E HA -0.001 4.349 4.350 -0.000 0.000 0.270 266 E C -0.032 176.570 176.600 0.004 0.000 1.021 266 E CA -0.062 56.330 56.400 -0.014 0.000 0.887 266 E CB 0.433 30.122 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.519 120.229 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.147 174.372 175.510 0.015 0.000 1.016 267 N CA 0.537 53.596 53.050 0.015 0.000 0.747 267 N CB -0.563 37.930 38.487 0.011 0.000 0.895 267 N HN 0.559 nan 8.380 nan 0.000 0.543 268 A N 1.399 124.231 122.820 0.020 0.000 2.483 268 A HA 0.136 4.456 4.320 -0.000 0.000 0.238 268 A C 0.667 178.268 177.584 0.030 0.000 1.070 268 A CA 0.235 52.296 52.037 0.040 0.000 0.770 268 A CB 0.396 19.436 19.000 0.067 0.000 1.008 268 A HN 0.345 nan 8.150 nan 0.000 0.497 269 Q N 1.616 121.447 119.800 0.052 0.000 2.465 269 Q HA 0.425 4.765 4.340 -0.000 0.000 0.237 269 Q C -0.194 175.820 176.000 0.022 0.000 1.051 269 Q CA 0.171 55.992 55.803 0.030 0.000 0.874 269 Q CB 0.437 29.197 28.738 0.037 0.000 1.207 269 Q HN 0.721 nan 8.270 nan 0.000 0.508 270 I N -2.363 118.179 120.570 -0.046 0.000 3.170 270 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 270 I C -0.123 175.930 176.117 -0.108 0.000 1.085 270 I CA -1.152 60.069 61.300 -0.132 0.000 0.999 270 I CB 2.142 39.986 38.000 -0.260 0.000 1.233 270 I HN 0.125 nan 8.210 nan 0.000 0.467 271 S N 1.362 116.986 115.700 -0.128 0.000 2.489 271 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 271 S C 0.017 174.566 174.600 -0.085 0.000 1.151 271 S CA -0.782 57.372 58.200 -0.076 0.000 1.082 271 S CB 0.892 64.064 63.200 -0.047 0.000 1.019 271 S HN 0.622 nan 8.310 nan 0.000 0.492 272 L N 3.253 124.442 121.223 -0.056 0.000 2.928 272 L HA 0.354 4.694 4.340 -0.000 0.000 0.246 272 L C -0.334 176.540 176.870 0.006 0.000 1.239 272 L CA -0.257 54.552 54.840 -0.052 0.000 1.035 272 L CB 0.014 42.031 42.059 -0.069 0.000 1.360 272 L HN 0.528 nan 8.230 nan 0.000 0.529 273 D N 0.703 121.120 120.400 0.029 0.000 2.308 273 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 273 D C 1.242 177.616 176.300 0.124 0.000 1.127 273 D CA 0.120 54.159 54.000 0.066 0.000 0.876 273 D CB 2.261 43.098 40.800 0.061 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.713 110.598 108.800 0.142 0.000 2.586 274 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 274 G C 0.831 175.883 174.900 0.255 0.000 1.128 274 G CA 0.285 45.511 45.100 0.210 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.766 119.761 120.400 0.210 0.000 2.349 275 D HA 0.091 4.731 4.640 -0.000 0.000 0.214 275 D C 1.446 177.949 176.300 0.340 0.000 1.063 275 D CA -0.076 54.051 54.000 0.212 0.000 0.847 275 D CB 0.405 41.278 40.800 0.121 0.000 0.933 275 D HN 0.168 nan 8.370 nan 0.000 0.513 276 V N -0.613 119.504 119.914 0.337 0.000 3.408 276 V HA 0.184 4.304 4.120 -0.000 0.000 0.263 276 V C -0.242 175.929 176.094 0.127 0.000 1.503 276 V CA 0.741 63.195 62.300 0.255 0.000 1.046 276 V CB 0.985 32.884 31.823 0.127 0.000 0.851 276 V HN 0.124 nan 8.190 nan 0.000 0.435 277 T N 2.995 117.656 114.554 0.178 0.000 2.963 277 T HA 0.609 4.959 4.350 -0.000 0.000 0.328 277 T C -0.976 173.918 174.700 0.323 0.000 1.048 277 T CA -0.182 61.941 62.100 0.039 0.000 1.033 277 T CB 0.480 69.335 68.868 -0.021 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.138 121.250 119.950 0.271 0.000 2.664 278 F HA 0.932 5.459 4.527 -0.000 0.000 0.317 278 F C -1.752 174.042 175.800 -0.011 0.000 1.108 278 F CA -2.032 56.090 58.000 0.202 0.000 0.957 278 F CB 1.405 40.515 39.000 0.185 0.000 1.365 278 F HN 0.330 nan 8.300 nan 0.000 0.475 279 F N 0.691 120.421 119.950 -0.368 0.000 2.605 279 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 279 F C -0.789 174.585 175.800 -0.711 0.000 1.159 279 F CA -1.083 56.499 58.000 -0.697 0.000 0.999 279 F CB 1.790 40.059 39.000 -1.219 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.478 110.528 108.800 -1.251 0.000 2.677 280 G HA2 0.838 4.798 3.960 -0.000 0.000 0.291 280 G HA3 0.838 4.798 3.960 -0.000 0.000 0.291 280 G C -2.379 171.833 174.900 -1.147 0.000 1.435 280 G CA -0.371 43.983 45.100 -1.244 0.000 0.826 280 G HN 1.155 nan 8.290 nan 0.000 0.491 281 A N -0.511 121.997 122.820 -0.521 0.000 2.475 281 A HA 0.847 5.167 4.320 -0.000 0.000 0.301 281 A C -1.691 175.999 177.584 0.177 0.000 1.059 281 A CA -0.634 51.319 52.037 -0.139 0.000 0.710 281 A CB 2.102 20.966 19.000 -0.226 0.000 1.288 281 A HN 1.747 nan 8.150 nan 0.000 0.408 282 L N 0.850 122.305 121.223 0.388 0.000 2.385 282 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 282 L C -0.325 176.737 176.870 0.320 0.000 0.990 282 L CA -0.362 54.697 54.840 0.364 0.000 0.821 282 L CB 1.783 44.087 42.059 0.408 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.199 125.672 120.400 0.122 0.000 2.276 283 K HA 0.503 4.823 4.320 -0.000 0.000 0.285 283 K C -0.988 175.513 176.600 -0.167 0.000 1.062 283 K CA -0.484 55.618 56.287 -0.308 0.000 0.918 283 K CB 0.571 32.799 32.500 -0.453 0.000 1.055 283 K HN 0.746 nan 8.250 nan 0.000 0.477 284 L N 5.172 126.299 121.223 -0.159 0.000 2.417 284 L HA 0.211 4.550 4.340 -0.000 0.000 0.268 284 L C 0.627 177.456 176.870 -0.069 0.000 1.158 284 L CA -0.621 54.188 54.840 -0.052 0.000 0.819 284 L CB 0.426 42.495 42.059 0.016 0.000 1.112 284 L HN 0.593 nan 8.230 nan 0.000 0.458 285 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 54.823 54.840 -0.028 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