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_B 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 62.299 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 3.555 118.111 114.554 0.003 0.000 2.900 143 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 143 T C -0.698 174.007 174.700 0.009 0.000 1.044 143 T CA -0.528 61.577 62.100 0.009 0.000 0.995 143 T CB 2.404 71.282 68.868 0.017 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.398 122.208 119.800 0.017 0.000 2.390 144 Q HA 0.228 4.568 4.340 -0.000 0.000 0.249 144 Q C -0.687 175.345 176.000 0.054 0.000 0.996 144 Q CA -0.673 55.142 55.803 0.020 0.000 0.899 144 Q CB 0.612 29.364 28.738 0.023 0.000 1.216 144 Q HN 0.514 nan 8.270 nan 0.000 0.465 145 D N 1.743 122.172 120.400 0.049 0.000 2.362 145 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 145 D C -0.114 176.260 176.300 0.123 0.000 1.132 145 D CA 0.044 54.096 54.000 0.085 0.000 0.907 145 D CB 0.810 41.656 40.800 0.077 0.000 1.195 145 D HN 0.603 nan 8.370 nan 0.000 0.429 146 C N -0.043 119.337 119.300 0.134 0.000 3.302 146 C HA 0.765 5.225 4.460 -0.000 0.000 0.347 146 C C -1.202 173.737 174.990 -0.086 0.000 1.218 146 C CA -1.163 57.922 59.018 0.113 0.000 1.234 146 C CB 0.105 27.980 27.740 0.225 0.000 1.551 146 C HN 0.685 nan 8.230 nan 0.000 0.501 147 L N 1.322 122.388 121.223 -0.261 0.000 2.445 147 L HA 0.802 5.142 4.340 -0.000 0.000 0.262 147 L C -0.996 175.494 176.870 -0.633 0.000 0.974 147 L CA -0.065 54.448 54.840 -0.544 0.000 0.822 147 L CB 2.023 43.869 42.059 -0.355 0.000 1.339 147 L HN 1.040 nan 8.230 nan 0.000 0.409 148 Q N 3.701 123.012 119.800 -0.814 0.000 2.359 148 Q HA 0.693 5.033 4.340 -0.000 0.000 0.274 148 Q C -2.113 173.676 176.000 -0.352 0.000 1.074 148 Q CA -0.714 54.786 55.803 -0.506 0.000 0.810 148 Q CB 2.419 30.989 28.738 -0.280 0.000 1.342 148 Q HN 0.727 nan 8.270 nan 0.000 0.427 149 L N 4.358 125.399 121.223 -0.303 0.000 2.341 149 L HA 0.705 5.045 4.340 -0.000 0.000 0.267 149 L C -0.435 176.467 176.870 0.054 0.000 1.009 149 L CA -1.057 53.682 54.840 -0.169 0.000 0.819 149 L CB 1.990 43.801 42.059 -0.413 0.000 1.323 149 L HN 0.672 nan 8.230 nan 0.000 0.425 150 I N -0.896 119.858 120.570 0.307 0.000 2.828 150 I HA 0.819 4.989 4.170 -0.000 0.000 0.302 150 I C 0.011 176.473 176.117 0.575 0.000 1.101 150 I CA -1.018 60.560 61.300 0.463 0.000 1.031 150 I CB 2.066 40.244 38.000 0.296 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.454 125.557 122.820 0.471 0.000 2.540 151 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 151 A C -0.262 177.377 177.584 0.093 0.000 1.061 151 A CA 0.290 52.405 52.037 0.130 0.000 0.758 151 A CB -0.140 18.858 19.000 -0.003 0.000 0.991 151 A HN 0.804 nan 8.150 nan 0.000 0.502 152 D N 1.718 122.124 120.400 0.010 0.000 2.467 152 D HA 0.287 4.927 4.640 -0.000 0.000 0.220 152 D C 1.219 177.510 176.300 -0.015 0.000 1.103 152 D CA 0.345 54.357 54.000 0.020 0.000 0.886 152 D CB 0.302 41.115 40.800 0.021 0.000 1.025 152 D HN 0.384 nan 8.370 nan 0.000 0.514 153 S N 2.626 118.327 115.700 0.002 0.000 2.537 153 S HA -0.115 4.355 4.470 -0.000 0.000 0.240 153 S C 1.115 175.709 174.600 -0.009 0.000 0.981 153 S CA 0.388 58.583 58.200 -0.008 0.000 0.948 153 S CB 0.004 63.208 63.200 0.006 0.000 0.759 153 S HN 0.462 nan 8.310 nan 0.000 0.531 154 E N 1.067 121.265 120.200 -0.004 0.000 2.479 154 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 154 E C -0.123 176.471 176.600 -0.011 0.000 1.049 154 E CA 0.256 56.654 56.400 -0.003 0.000 0.870 154 E CB 0.412 30.116 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.124 116.664 114.554 -0.023 0.000 2.907 155 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 155 T C -2.587 172.087 174.700 -0.043 0.000 1.043 155 T CA -1.346 60.736 62.100 -0.031 0.000 1.003 155 T CB 2.666 71.512 68.868 -0.035 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.276 nan 4.420 nan 0.000 0.284 156 P C -0.197 177.071 177.300 -0.053 0.000 1.258 156 P CA -0.475 62.601 63.100 -0.040 0.000 0.824 156 P CB 0.337 32.022 31.700 -0.026 0.000 1.038 157 T N -0.151 114.369 114.554 -0.056 0.000 2.946 157 T HA 0.176 4.526 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 -0.318 61.746 62.100 -0.060 0.000 1.139 157 T CB -0.291 68.546 68.868 -0.052 0.000 0.994 157 T HN 0.213 nan 8.240 nan 0.000 0.547 158 I N 2.939 123.508 120.570 -0.002 0.000 2.371 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 158 I C 0.548 176.729 176.117 0.107 0.000 1.028 158 I CA -0.658 60.659 61.300 0.029 0.000 1.345 158 I CB 0.894 38.896 38.000 0.003 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.883 126.728 119.800 0.075 0.000 2.290 159 Q HA 0.384 4.724 4.340 -0.000 0.000 0.259 159 Q C -0.577 175.489 176.000 0.110 0.000 0.941 159 Q CA -0.370 55.497 55.803 0.107 0.000 0.912 159 Q CB 2.154 30.927 28.738 0.059 0.000 1.244 159 Q HN 0.518 nan 8.270 nan 0.000 0.441 160 K N 0.841 121.358 120.400 0.195 0.000 3.278 160 K HA 0.279 4.599 4.320 -0.000 0.000 0.200 160 K C -0.307 176.415 176.600 0.204 0.000 1.107 160 K CA -0.258 56.128 56.287 0.165 0.000 0.923 160 K CB 1.032 33.614 32.500 0.136 0.000 0.787 160 K HN 0.933 nan 8.250 nan 0.000 0.481 161 G N 1.019 109.898 108.800 0.131 0.000 3.106 161 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.352 161 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.352 161 G C 0.370 175.311 174.900 0.068 0.000 0.563 161 G CA 0.371 45.523 45.100 0.085 0.000 0.945 161 G HN 0.358 nan 8.290 nan 0.000 0.470 162 S N 0.207 115.885 115.700 -0.037 0.000 1.811 162 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 162 S C 0.813 175.225 174.600 -0.313 0.000 0.947 162 S CA 2.067 60.130 58.200 -0.227 0.000 1.485 162 S CB -1.256 61.716 63.200 -0.381 0.000 1.892 162 S HN 1.368 nan 8.310 nan 0.000 0.542 163 Y N 1.072 121.401 120.300 0.048 0.000 2.496 163 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 163 Y C 0.538 176.457 175.900 0.032 0.000 1.140 163 Y CA -0.610 57.486 58.100 -0.005 0.000 1.166 163 Y CB 1.684 40.141 38.460 -0.005 0.000 1.249 163 Y HN 0.000 nan 8.280 nan 0.000 0.479 164 T N 2.927 117.526 114.554 0.075 0.000 2.841 164 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 164 T C -1.275 173.354 174.700 -0.118 0.000 0.991 164 T CA -0.680 61.460 62.100 0.067 0.000 0.966 164 T CB 0.282 69.162 68.868 0.020 0.000 0.962 164 T HN 0.203 nan 8.240 nan 0.000 0.438 165 F N 1.534 121.455 119.950 -0.047 0.000 2.450 165 F HA 0.578 5.105 4.527 -0.000 0.000 0.332 165 F C 0.307 175.952 175.800 -0.257 0.000 1.093 165 F CA -1.171 56.756 58.000 -0.122 0.000 1.003 165 F CB 1.193 40.134 39.000 -0.097 0.000 1.151 165 F HN 0.187 nan 8.300 nan 0.000 0.474 166 V N 4.537 124.266 119.914 -0.309 0.000 2.583 166 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 166 V C -2.014 173.558 176.094 -0.870 0.000 1.051 166 V CA -1.630 60.255 62.300 -0.690 0.000 1.010 166 V CB 1.037 32.143 31.823 -1.195 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.144 nan 4.420 nan 0.000 0.284 167 P C -0.925 176.146 177.300 -0.382 0.000 1.343 167 P CA -0.361 62.515 63.100 -0.373 0.000 0.826 167 P CB 0.247 31.831 31.700 -0.193 0.000 0.956 168 W N 4.060 125.384 121.300 0.039 0.000 2.251 168 W HA 0.457 5.117 4.660 -0.000 0.000 0.329 168 W C 0.114 176.653 176.519 0.033 0.000 1.234 168 W CA -0.790 56.583 57.345 0.047 0.000 1.228 168 W CB 0.839 30.342 29.460 0.072 0.000 1.135 168 W HN 0.206 nan 8.180 nan 0.000 0.576 169 L N 3.772 125.211 121.223 0.359 0.000 2.410 169 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 169 L C -0.976 175.995 176.870 0.168 0.000 0.983 169 L CA -1.076 53.883 54.840 0.199 0.000 0.822 169 L CB 1.320 43.471 42.059 0.154 0.000 1.285 169 L HN 0.362 nan 8.230 nan 0.000 0.409 170 L N 3.368 124.651 121.223 0.099 0.000 2.534 170 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 170 L C 1.209 178.116 176.870 0.061 0.000 1.178 170 L CA 1.016 55.881 54.840 0.041 0.000 0.907 170 L CB 0.978 43.046 42.059 0.016 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.144 120.870 115.700 0.044 0.000 2.371 171 S HA 0.197 4.667 4.470 -0.000 0.000 0.221 171 S C 0.037 174.775 174.600 0.231 0.000 1.036 171 S CA 0.717 58.995 58.200 0.131 0.000 0.965 171 S CB -0.050 63.239 63.200 0.149 0.000 0.845 171 S HN 0.682 nan 8.310 nan 0.000 0.475 172 F N -0.197 119.757 119.950 0.007 0.000 2.725 172 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 172 F C -1.395 174.404 175.800 -0.002 0.000 1.121 172 F CA -1.207 56.796 58.000 0.005 0.000 0.978 172 F CB 0.863 39.868 39.000 0.007 0.000 1.274 172 F HN -0.061 nan 8.300 nan 0.000 0.440 173 K N 3.904 124.338 120.400 0.057 0.000 2.507 173 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 173 K C -1.716 174.979 176.600 0.158 0.000 0.943 173 K CA -0.757 55.497 56.287 -0.055 0.000 0.808 173 K CB 1.979 34.450 32.500 -0.048 0.000 1.142 173 K HN 1.024 nan 8.250 nan 0.000 0.426 174 R N 3.050 123.655 120.500 0.176 0.000 2.534 174 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 174 R C -0.371 175.997 176.300 0.114 0.000 0.961 174 R CA 0.468 56.691 56.100 0.206 0.000 0.871 174 R CB 1.517 32.009 30.300 0.319 0.000 1.170 174 R HN 0.961 nan 8.270 nan 0.000 0.446 175 G N 1.409 110.258 108.800 0.082 0.000 2.615 175 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 175 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 175 G C 0.046 174.972 174.900 0.045 0.000 1.339 175 G CA 0.011 45.147 45.100 0.059 0.000 0.884 175 G HN 0.763 nan 8.290 nan 0.000 0.559 176 S N -1.694 114.031 115.700 0.041 0.000 2.733 176 S HA 0.596 5.066 4.470 -0.000 0.000 0.247 176 S C 1.993 176.617 174.600 0.040 0.000 1.043 176 S CA 1.103 59.322 58.200 0.032 0.000 1.066 176 S CB 0.876 64.092 63.200 0.027 0.000 1.045 176 S HN 2.124 nan 8.310 nan 0.000 0.586 177 A N 1.494 124.355 122.820 0.067 0.000 2.016 177 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 177 A C 0.724 178.366 177.584 0.095 0.000 1.162 177 A CA 0.542 52.646 52.037 0.113 0.000 0.662 177 A CB -0.238 18.872 19.000 0.184 0.000 0.812 177 A HN 0.545 nan 8.150 nan 0.000 0.450 178 L N -0.768 120.484 121.223 0.048 0.000 2.354 178 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 178 L C -0.479 176.351 176.870 -0.066 0.000 1.005 178 L CA -0.505 54.312 54.840 -0.037 0.000 0.819 178 L CB 2.143 44.164 42.059 -0.063 0.000 1.311 178 L HN 0.202 nan 8.230 nan 0.000 0.423 179 E N 0.774 120.917 120.200 -0.095 0.000 2.408 179 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 179 E C -1.581 174.959 176.600 -0.100 0.000 0.935 179 E CA -0.767 55.584 56.400 -0.081 0.000 0.775 179 E CB 2.954 32.622 29.700 -0.053 0.000 1.277 179 E HN 0.455 nan 8.360 nan 0.000 0.455 180 E N 2.333 122.486 120.200 -0.078 0.000 2.197 180 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 180 E C -1.250 175.332 176.600 -0.031 0.000 0.995 180 E CA -0.312 56.050 56.400 -0.063 0.000 0.808 180 E CB 1.150 30.825 29.700 -0.042 0.000 1.093 180 E HN 0.284 nan 8.360 nan 0.000 0.394 181 K N 4.383 124.771 120.400 -0.020 0.000 2.637 181 K HA 0.098 4.418 4.320 -0.000 0.000 0.248 181 K C -1.081 175.521 176.600 0.003 0.000 0.971 181 K CA -0.267 56.013 56.287 -0.013 0.000 0.858 181 K CB 0.730 33.213 32.500 -0.027 0.000 1.170 181 K HN 0.662 nan 8.250 nan 0.000 0.443 182 E N 3.221 123.425 120.200 0.008 0.000 2.210 182 E HA -0.348 4.002 4.350 -0.000 0.000 0.201 182 E C -0.451 176.169 176.600 0.034 0.000 1.339 182 E CA 0.718 57.121 56.400 0.007 0.000 0.699 182 E CB -1.115 28.573 29.700 -0.019 0.000 1.126 182 E HN 0.906 nan 8.360 nan 0.000 0.355 183 N N -0.653 118.100 118.700 0.088 0.000 2.741 183 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 183 N C -0.709 174.967 175.510 0.276 0.000 1.112 183 N CA 1.793 54.965 53.050 0.203 0.000 0.750 183 N CB -0.166 38.406 38.487 0.142 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.072 120.561 120.400 0.149 0.000 2.444 184 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 184 K C -0.260 176.349 176.600 0.016 0.000 0.993 184 K CA -0.685 55.681 56.287 0.132 0.000 0.847 184 K CB 1.698 34.243 32.500 0.076 0.000 1.340 184 K HN -0.006 nan 8.250 nan 0.000 0.446 185 I N 2.632 123.174 120.570 -0.045 0.000 2.315 185 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 185 I C -0.776 175.246 176.117 -0.159 0.000 1.006 185 I CA -0.832 60.355 61.300 -0.189 0.000 1.265 185 I CB 0.940 38.702 38.000 -0.397 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.592 129.728 121.223 -0.146 0.000 2.282 186 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 186 L C -0.405 176.370 176.870 -0.158 0.000 1.033 186 L CA -0.271 54.491 54.840 -0.130 0.000 0.807 186 L CB 1.523 43.530 42.059 -0.087 0.000 1.209 186 L HN 0.260 nan 8.230 nan 0.000 0.423 187 V N 6.313 126.116 119.914 -0.184 0.000 2.530 187 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 187 V C 0.756 176.795 176.094 -0.092 0.000 1.048 187 V CA -0.401 61.782 62.300 -0.195 0.000 0.997 187 V CB 0.997 32.656 31.823 -0.273 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.770 123.152 120.400 -0.030 0.000 2.402 188 K HA 0.372 4.692 4.320 -0.000 0.000 0.204 188 K C 0.014 176.632 176.600 0.030 0.000 1.056 188 K CA 0.104 56.388 56.287 -0.005 0.000 1.069 188 K CB 1.192 33.692 32.500 0.000 0.000 0.888 188 K HN 0.695 nan 8.250 nan 0.000 0.546 189 E N 0.975 121.224 120.200 0.082 0.000 2.287 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 189 E C -1.237 175.456 176.600 0.155 0.000 0.896 189 E CA -0.241 56.219 56.400 0.100 0.000 0.788 189 E CB 1.883 31.645 29.700 0.102 0.000 1.244 189 E HN -0.140 nan 8.360 nan 0.000 0.408 190 T N 1.594 116.197 114.554 0.082 0.000 2.946 190 T HA 0.447 4.797 4.350 -0.000 0.000 0.311 190 T C 0.338 175.082 174.700 0.073 0.000 1.063 190 T CA 0.496 62.642 62.100 0.076 0.000 1.139 190 T CB 0.785 69.662 68.868 0.015 0.000 0.994 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.218 110.071 108.800 0.088 0.000 2.317 191 G HA2 0.375 4.335 3.960 -0.000 0.000 0.293 191 G HA3 0.375 4.335 3.960 -0.000 0.000 0.293 191 G C -2.225 172.592 174.900 -0.138 0.000 1.287 191 G CA -0.989 44.047 45.100 -0.106 0.000 0.850 191 G HN 0.482 nan 8.290 nan 0.000 0.515 192 Y N -0.105 120.150 120.300 -0.076 0.000 2.326 192 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 192 Y C -0.100 175.732 175.900 -0.113 0.000 1.023 192 Y CA -0.240 57.883 58.100 0.038 0.000 1.143 192 Y CB 1.240 39.717 38.460 0.028 0.000 1.183 192 Y HN 0.363 nan 8.280 nan 0.000 0.485 193 F N 2.783 122.883 119.950 0.250 0.000 2.579 193 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 193 F C -0.846 175.124 175.800 0.284 0.000 1.058 193 F CA -1.515 56.614 58.000 0.215 0.000 0.944 193 F CB 1.310 40.379 39.000 0.115 0.000 1.245 193 F HN 0.255 nan 8.300 nan 0.000 0.477 194 F N 4.049 124.195 119.950 0.327 0.000 2.332 194 F HA 0.662 5.189 4.527 -0.000 0.000 0.368 194 F C -0.890 175.077 175.800 0.279 0.000 1.110 194 F CA -1.023 57.127 58.000 0.249 0.000 1.087 194 F CB 0.171 39.282 39.000 0.184 0.000 1.235 194 F HN 0.236 nan 8.300 nan 0.000 0.470 195 I N 7.524 127.934 120.570 -0.268 0.000 2.437 195 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 195 I C -1.085 174.753 176.117 -0.466 0.000 0.984 195 I CA -1.064 60.087 61.300 -0.250 0.000 1.214 195 I CB 1.439 39.441 38.000 0.003 0.000 1.365 195 I HN 0.597 nan 8.210 nan 0.000 0.469 196 Y N 2.658 122.729 120.300 -0.382 0.000 2.544 196 Y HA 0.912 5.462 4.550 -0.000 0.000 0.342 196 Y C -0.535 175.286 175.900 -0.131 0.000 1.062 196 Y CA -1.181 56.681 58.100 -0.397 0.000 1.023 196 Y CB 1.824 40.098 38.460 -0.310 0.000 1.308 196 Y HN 0.626 nan 8.280 nan 0.000 0.457 197 G N 1.816 110.486 108.800 -0.215 0.000 2.768 197 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 -2.579 172.114 174.900 -0.345 0.000 1.430 197 G CA -0.948 44.037 45.100 -0.193 0.000 1.030 197 G HN 0.886 nan 8.290 nan 0.000 0.553 198 Q N 0.801 120.271 119.800 -0.551 0.000 2.331 198 Q HA 0.727 5.066 4.340 -0.000 0.000 0.272 198 Q C -1.762 173.957 176.000 -0.468 0.000 1.062 198 Q CA -0.724 54.806 55.803 -0.456 0.000 0.806 198 Q CB 2.922 31.341 28.738 -0.533 0.000 1.312 198 Q HN 0.480 nan 8.270 nan 0.000 0.431 199 V N 3.406 123.159 119.914 -0.268 0.000 2.789 199 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 199 V C -1.168 174.727 176.094 -0.332 0.000 1.073 199 V CA -0.914 61.158 62.300 -0.380 0.000 0.921 199 V CB 1.840 33.304 31.823 -0.599 0.000 1.009 199 V HN 0.770 nan 8.190 nan 0.000 0.426 200 L N 4.977 125.994 121.223 -0.343 0.000 2.262 200 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 200 L C -1.069 175.616 176.870 -0.309 0.000 1.035 200 L CA -0.077 54.648 54.840 -0.192 0.000 0.820 200 L CB 0.336 42.354 42.059 -0.068 0.000 1.204 200 L HN 0.540 nan 8.230 nan 0.000 0.424 201 Y N 2.549 122.858 120.300 0.014 0.000 2.313 201 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 201 Y C 1.388 177.289 175.900 0.002 0.000 1.071 201 Y CA 0.003 58.104 58.100 0.002 0.000 1.169 201 Y CB 1.451 39.909 38.460 -0.003 0.000 1.192 201 Y HN 0.676 nan 8.280 nan 0.000 0.487 202 T N -2.377 112.250 114.554 0.122 0.000 3.252 202 T HA 0.122 4.472 4.350 -0.000 0.000 0.286 202 T C -0.312 174.433 174.700 0.074 0.000 1.013 202 T CA -0.544 61.601 62.100 0.075 0.000 0.914 202 T CB -0.144 68.745 68.868 0.035 0.000 1.131 202 T HN 0.515 nan 8.240 nan 0.000 0.529 203 D N 1.293 121.757 120.400 0.107 0.000 2.255 203 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 203 D C 0.724 177.053 176.300 0.047 0.000 1.078 203 D CA -0.348 53.697 54.000 0.075 0.000 0.896 203 D CB 1.954 42.809 40.800 0.092 0.000 1.194 203 D HN 0.039 nan 8.370 nan 0.000 0.429 204 K N 0.626 121.049 120.400 0.037 0.000 2.365 204 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 204 K C 0.334 176.957 176.600 0.039 0.000 1.042 204 K CA 0.214 56.521 56.287 0.034 0.000 0.987 204 K CB -0.017 32.502 32.500 0.032 0.000 0.779 204 K HN 0.350 nan 8.250 nan 0.000 0.484 205 T N 1.079 115.655 114.554 0.036 0.000 2.934 205 T HA -0.135 4.215 4.350 -0.000 0.000 0.321 205 T C 0.929 175.664 174.700 0.059 0.000 1.080 205 T CA 0.632 62.770 62.100 0.064 0.000 1.132 205 T CB 0.148 69.032 68.868 0.027 0.000 1.039 205 T HN 0.403 nan 8.240 nan 0.000 0.543 206 Y N 1.405 121.683 120.300 -0.038 0.000 2.241 206 Y HA 0.159 4.709 4.550 -0.000 0.000 0.286 206 Y C 0.651 176.517 175.900 -0.057 0.000 1.166 206 Y CA 0.521 58.598 58.100 -0.039 0.000 1.203 206 Y CB 0.072 38.511 38.460 -0.035 0.000 0.977 206 Y HN 0.602 nan 8.280 nan 0.000 0.529 207 A N 1.450 123.729 122.820 -0.901 0.000 2.437 207 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 207 A C -0.920 176.331 177.584 -0.555 0.000 1.038 207 A CA -0.926 50.624 52.037 -0.812 0.000 0.708 207 A CB 1.058 19.352 19.000 -1.177 0.000 1.251 207 A HN 0.203 nan 8.150 nan 0.000 0.409 208 M N 0.957 120.256 119.600 -0.502 0.000 2.777 208 M HA 0.895 5.375 4.480 -0.000 0.000 0.307 208 M C 0.505 176.319 176.300 -0.810 0.000 1.228 208 M CA -0.118 54.777 55.300 -0.674 0.000 0.871 208 M CB 1.646 33.736 32.600 -0.851 0.000 1.721 208 M HN 1.605 nan 8.290 nan 0.000 0.487 209 G N 0.166 108.383 108.800 -0.972 0.000 2.337 209 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 209 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 209 G C -2.007 172.830 174.900 -0.105 0.000 1.335 209 G CA -0.797 43.980 45.100 -0.538 0.000 0.875 209 G HN 1.093 nan 8.290 nan 0.000 0.579 210 H N -2.091 116.984 119.070 0.008 0.000 2.960 210 H HA 0.836 5.392 4.556 -0.000 0.000 0.338 210 H C -0.955 174.351 175.328 -0.036 0.000 1.261 210 H CA -1.301 54.751 56.048 0.008 0.000 1.136 210 H CB 1.543 31.327 29.762 0.037 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.448 122.713 121.223 0.070 0.000 2.362 211 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 211 L C -0.729 176.143 176.870 0.003 0.000 0.998 211 L CA -0.842 54.005 54.840 0.011 0.000 0.820 211 L CB 2.068 44.112 42.059 -0.025 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.270 123.867 120.570 0.046 0.000 2.306 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 212 I C -0.146 175.979 176.117 0.012 0.000 1.036 212 I CA -0.141 61.183 61.300 0.040 0.000 1.221 212 I CB 1.004 39.136 38.000 0.220 0.000 1.385 212 I HN 0.655 nan 8.210 nan 0.000 0.472 213 Q N 5.921 125.711 119.800 -0.017 0.000 2.248 213 Q HA 0.602 4.942 4.340 -0.000 0.000 0.263 213 Q C -0.446 175.546 176.000 -0.013 0.000 1.007 213 Q CA -0.992 54.790 55.803 -0.035 0.000 0.877 213 Q CB 2.743 31.449 28.738 -0.053 0.000 1.315 213 Q HN 0.476 nan 8.270 nan 0.000 0.454 214 R N 1.041 121.516 120.500 -0.041 0.000 2.480 214 R HA 0.315 4.655 4.340 -0.000 0.000 0.306 214 R C -1.179 175.096 176.300 -0.041 0.000 0.958 214 R CA -0.561 55.513 56.100 -0.043 0.000 0.861 214 R CB 0.924 31.186 30.300 -0.062 0.000 1.171 214 R HN 0.484 nan 8.270 nan 0.000 0.445 215 K N 4.419 124.794 120.400 -0.042 0.000 2.300 215 K HA 0.197 4.517 4.320 -0.000 0.000 0.264 215 K C -0.609 175.960 176.600 -0.052 0.000 1.083 215 K CA -0.471 55.792 56.287 -0.040 0.000 0.958 215 K CB 1.377 33.855 32.500 -0.037 0.000 1.318 215 K HN 0.396 nan 8.250 nan 0.000 0.448 216 K N 1.149 121.524 120.400 -0.042 0.000 2.489 216 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 216 K C 1.024 177.591 176.600 -0.055 0.000 1.000 216 K CA -0.189 56.072 56.287 -0.043 0.000 1.012 216 K CB 1.007 33.505 32.500 -0.004 0.000 0.903 216 K HN 0.246 nan 8.250 nan 0.000 0.485 217 V N 3.635 123.488 119.914 -0.101 0.000 2.878 217 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 217 V C 0.094 176.188 176.094 -0.000 0.000 1.075 217 V CA 0.935 63.172 62.300 -0.105 0.000 1.096 217 V CB -0.169 31.525 31.823 -0.214 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.464 118.556 119.070 -0.082 0.000 2.504 218 H HA 0.619 5.175 4.556 -0.000 0.000 0.322 218 H C -0.997 174.210 175.328 -0.201 0.000 1.055 218 H CA -0.769 55.179 56.048 -0.166 0.000 1.231 218 H CB 1.683 31.412 29.762 -0.056 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.939 124.685 119.914 -0.282 0.000 2.638 219 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 219 V C -0.828 174.978 176.094 -0.479 0.000 1.052 219 V CA -0.817 61.349 62.300 -0.223 0.000 0.885 219 V CB 1.369 33.127 31.823 -0.109 0.000 0.999 219 V HN 0.543 nan 8.190 nan 0.000 0.424 220 F N 1.889 121.845 119.950 0.011 0.000 2.508 220 F HA 0.785 5.312 4.527 -0.000 0.000 0.325 220 F C 1.197 176.998 175.800 0.001 0.000 1.090 220 F CA 0.409 58.409 58.000 -0.001 0.000 0.945 220 F CB 1.816 40.814 39.000 -0.005 0.000 1.156 220 F HN 0.836 nan 8.300 nan 0.000 0.463 221 G N 2.266 111.168 108.800 0.171 0.000 2.684 221 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.332 221 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.332 221 G C 0.582 175.521 174.900 0.065 0.000 1.306 221 G CA 0.819 45.978 45.100 0.099 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.647 122.082 120.400 0.059 0.000 2.352 222 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 222 D C 0.726 177.053 176.300 0.045 0.000 1.148 222 D CA 0.497 54.522 54.000 0.041 0.000 0.844 222 D CB -0.318 40.501 40.800 0.032 0.000 0.933 222 D HN 0.673 nan 8.370 nan 0.000 0.507 223 E N 0.187 120.427 120.200 0.066 0.000 2.418 223 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 223 E C -0.091 176.533 176.600 0.040 0.000 1.070 223 E CA -0.193 56.247 56.400 0.067 0.000 0.931 223 E CB 1.069 30.835 29.700 0.110 0.000 0.954 223 E HN 0.269 nan 8.360 nan 0.000 0.439 224 L N 2.062 123.304 121.223 0.032 0.000 2.289 224 L HA 0.064 4.404 4.340 -0.000 0.000 0.285 224 L C 1.462 178.340 176.870 0.013 0.000 1.049 224 L CA -0.190 54.661 54.840 0.018 0.000 0.804 224 L CB 1.410 43.478 42.059 0.014 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.761 118.463 115.700 0.003 0.000 2.453 225 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 225 S C 0.313 174.906 174.600 -0.012 0.000 1.005 225 S CA 0.174 58.371 58.200 -0.006 0.000 0.949 225 S CB -0.067 63.124 63.200 -0.014 0.000 0.774 225 S HN 0.398 nan 8.310 nan 0.000 0.510 226 L N 2.191 123.408 121.223 -0.011 0.000 2.305 226 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 226 L C -1.138 175.719 176.870 -0.022 0.000 1.013 226 L CA -0.559 54.269 54.840 -0.020 0.000 0.819 226 L CB 1.796 43.843 42.059 -0.020 0.000 1.227 226 L HN 0.016 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 0.489 4.609 4.120 -0.000 0.000 0.302 227 V C -0.013 176.036 176.094 -0.075 0.000 1.038 227 V CA -0.602 61.669 62.300 -0.049 0.000 0.887 227 V CB 2.107 33.898 31.823 -0.053 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.148 120.653 114.554 -0.081 0.000 2.727 228 T HA 0.394 4.744 4.350 -0.000 0.000 0.298 228 T C 1.191 175.776 174.700 -0.193 0.000 0.942 228 T CA -0.194 61.845 62.100 -0.102 0.000 0.997 228 T CB 0.749 69.578 68.868 -0.064 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.373 123.413 121.223 -0.304 0.000 2.049 229 L HA 0.254 4.594 4.340 -0.000 0.000 0.203 229 L C -0.113 176.157 176.870 -1.000 0.000 1.074 229 L CA 1.181 55.580 54.840 -0.734 0.000 0.749 229 L CB 0.011 41.523 42.059 -0.913 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.065 118.878 119.950 -0.012 0.000 2.601 230 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 230 F C -0.253 175.516 175.800 -0.051 0.000 1.089 230 F CA -1.031 56.955 58.000 -0.024 0.000 0.940 230 F CB 1.476 40.461 39.000 -0.025 0.000 1.273 230 F HN -0.142 nan 8.300 nan 0.000 0.450 231 R N 0.864 121.425 120.500 0.103 0.000 2.574 231 R HA 0.809 5.149 4.340 -0.000 0.000 0.288 231 R C -1.985 174.253 176.300 -0.104 0.000 1.004 231 R CA -0.522 55.557 56.100 -0.036 0.000 0.895 231 R CB 1.417 31.688 30.300 -0.048 0.000 1.191 231 R HN 0.802 nan 8.270 nan 0.000 0.444 232 c N 4.573 122.996 118.600 -0.295 0.000 2.366 232 c HA 0.801 5.371 4.570 -0.000 0.000 0.345 232 c C -0.123 173.788 174.090 -0.297 0.000 1.209 232 c CA -0.511 55.634 56.329 -0.307 0.000 2.050 232 c CB 0.398 42.599 42.510 -0.516 0.000 2.359 232 c HN 0.913 nan 8.230 nan 0.000 0.527 233 I N 4.842 125.293 120.570 -0.197 0.000 2.710 233 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 233 I C -1.773 174.237 176.117 -0.178 0.000 1.318 233 I CA -0.145 61.021 61.300 -0.223 0.000 1.045 233 I CB 1.761 39.645 38.000 -0.194 0.000 1.307 233 I HN 0.575 nan 8.210 nan 0.000 0.424 234 Q N 5.605 125.265 119.800 -0.232 0.000 2.347 234 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 234 Q C -1.273 174.607 176.000 -0.199 0.000 1.064 234 Q CA -0.861 54.843 55.803 -0.164 0.000 0.800 234 Q CB 2.655 31.334 28.738 -0.097 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.314 120.932 118.700 -0.136 0.000 2.520 235 N HA 0.281 5.021 4.740 -0.000 0.000 0.273 235 N C -0.323 175.137 175.510 -0.084 0.000 1.155 235 N CA 0.216 53.190 53.050 -0.127 0.000 0.967 235 N CB 0.712 39.164 38.487 -0.058 0.000 1.092 235 N HN 0.392 nan 8.380 nan 0.000 0.457 236 M N 2.424 121.977 119.600 -0.079 0.000 2.578 236 M HA 0.502 4.981 4.480 -0.000 0.000 0.321 236 M C -1.955 174.349 176.300 0.005 0.000 1.182 236 M CA -1.964 53.318 55.300 -0.030 0.000 0.965 236 M CB 1.059 33.638 32.600 -0.035 0.000 1.694 236 M HN 0.301 nan 8.290 nan 0.000 0.461 237 P HA 0.364 nan 4.420 nan 0.000 0.297 237 P C -0.414 176.902 177.300 0.027 0.000 1.307 237 P CA -0.231 62.883 63.100 0.023 0.000 0.773 237 P CB 1.329 33.042 31.700 0.021 0.000 1.265 238 E N -1.262 118.954 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 238 E C -0.176 176.437 176.600 0.022 0.000 1.033 238 E CA 0.404 56.819 56.400 0.025 0.000 0.886 238 E CB 0.266 29.980 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.109 113.458 114.554 0.021 0.000 2.881 239 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 239 T C 0.062 174.775 174.700 0.021 0.000 0.990 239 T CA -0.823 61.288 62.100 0.019 0.000 0.976 239 T CB 1.155 70.033 68.868 0.017 0.000 0.970 239 T HN 0.101 nan 8.240 nan 0.000 0.438 240 L N 0.596 121.832 121.223 0.022 0.000 3.550 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.523 240 L C -2.438 174.449 176.870 0.029 0.000 1.312 240 L CA -0.603 54.252 54.840 0.024 0.000 0.864 240 L CB -1.497 40.575 42.059 0.022 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 -0.438 176.893 177.300 0.052 0.000 1.226 241 P CA 0.176 63.301 63.100 0.043 0.000 0.765 241 P CB 0.575 32.303 31.700 0.047 0.000 0.835 242 N N 2.240 120.974 118.700 0.056 0.000 2.751 242 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 242 N C -1.339 174.215 175.510 0.074 0.000 1.403 242 N CA -0.475 52.612 53.050 0.061 0.000 0.747 242 N CB 0.256 38.771 38.487 0.046 0.000 1.326 242 N HN 0.193 nan 8.380 nan 0.000 0.532 243 N N 0.507 119.272 118.700 0.109 0.000 2.354 243 N HA 0.367 5.107 4.740 -0.000 0.000 0.287 243 N C -0.652 174.966 175.510 0.181 0.000 1.016 243 N CA -0.368 52.755 53.050 0.122 0.000 0.871 243 N CB 1.730 40.278 38.487 0.102 0.000 1.299 243 N HN 0.418 nan 8.380 nan 0.000 0.482 244 S N 0.276 116.063 115.700 0.145 0.000 2.672 244 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 244 S C -0.205 174.520 174.600 0.208 0.000 1.207 244 S CA -0.566 57.725 58.200 0.152 0.000 1.002 244 S CB 1.455 64.723 63.200 0.114 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.355 121.107 118.600 0.253 0.000 2.505 245 c HA 0.650 5.220 4.570 -0.000 0.000 0.342 245 c C -1.455 172.823 174.090 0.313 0.000 1.121 245 c CA -0.579 55.916 56.329 0.278 0.000 1.306 245 c CB -0.089 42.631 42.510 0.350 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.730 124.103 120.300 0.120 0.000 2.429 246 Y HA 0.773 5.323 4.550 -0.000 0.000 0.342 246 Y C -0.143 175.810 175.900 0.088 0.000 1.004 246 Y CA -0.058 58.110 58.100 0.113 0.000 1.075 246 Y CB 1.741 40.267 38.460 0.110 0.000 1.214 246 Y HN 0.629 nan 8.280 nan 0.000 0.455 247 S N 3.583 119.105 115.700 -0.297 0.000 2.543 247 S HA 0.899 5.369 4.470 -0.000 0.000 0.273 247 S C -1.854 172.452 174.600 -0.491 0.000 1.152 247 S CA 0.024 58.117 58.200 -0.177 0.000 0.910 247 S CB 0.759 63.915 63.200 -0.073 0.000 1.105 247 S HN 1.292 nan 8.310 nan 0.000 0.465 248 A N 2.223 124.791 122.820 -0.420 0.000 2.604 248 A HA 0.980 5.300 4.320 -0.000 0.000 0.295 248 A C -0.117 176.957 177.584 -0.850 0.000 1.067 248 A CA -0.126 51.499 52.037 -0.688 0.000 0.683 248 A CB 1.170 19.907 19.000 -0.439 0.000 1.281 248 A HN 1.600 nan 8.150 nan 0.000 0.407 249 G N -0.386 107.648 108.800 -1.278 0.000 2.606 249 G HA2 0.593 4.553 3.960 -0.000 0.000 0.300 249 G HA3 0.593 4.553 3.960 -0.000 0.000 0.300 249 G C -1.521 173.340 174.900 -0.065 0.000 1.360 249 G CA -0.589 44.102 45.100 -0.681 0.000 0.783 249 G HN 0.774 nan 8.290 nan 0.000 0.484 250 I N 0.635 121.417 120.570 0.353 0.000 2.460 250 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 250 I C 0.339 176.737 176.117 0.468 0.000 0.989 250 I CA -0.707 60.845 61.300 0.420 0.000 1.173 250 I CB 1.889 40.095 38.000 0.343 0.000 1.338 250 I HN 0.727 nan 8.210 nan 0.000 0.456 251 A N 4.756 127.835 122.820 0.433 0.000 2.539 251 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 251 A C -1.150 176.648 177.584 0.356 0.000 1.073 251 A CA -0.760 51.475 52.037 0.331 0.000 0.700 251 A CB 1.834 20.962 19.000 0.212 0.000 1.296 251 A HN 0.605 nan 8.150 nan 0.000 0.405 252 K N 1.454 122.002 120.400 0.247 0.000 2.248 252 K HA 0.672 4.992 4.320 -0.000 0.000 0.281 252 K C -1.402 175.224 176.600 0.043 0.000 1.054 252 K CA 0.090 56.416 56.287 0.066 0.000 0.903 252 K CB 0.187 32.648 32.500 -0.064 0.000 1.077 252 K HN 0.556 nan 8.250 nan 0.000 0.474 253 L N 2.912 124.183 121.223 0.080 0.000 2.346 253 L HA 0.504 4.844 4.340 -0.000 0.000 0.274 253 L C -0.321 176.543 176.870 -0.009 0.000 1.007 253 L CA -1.188 53.641 54.840 -0.017 0.000 0.818 253 L CB 2.003 43.932 42.059 -0.215 0.000 1.284 253 L HN 0.656 nan 8.230 nan 0.000 0.424 254 E N 1.299 121.457 120.200 -0.070 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.619 175.911 176.600 -0.116 0.000 0.977 254 E CA -0.558 55.792 56.400 -0.084 0.000 0.827 254 E CB 1.384 31.007 29.700 -0.129 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.305 122.454 120.200 -0.085 0.000 2.606 255 E HA 0.076 4.426 4.350 -0.000 0.000 0.248 255 E C 0.249 176.766 176.600 -0.139 0.000 1.005 255 E CA 1.138 57.490 56.400 -0.080 0.000 0.946 255 E CB -0.307 29.371 29.700 -0.038 0.000 0.928 255 E HN 0.786 nan 8.360 nan 0.000 0.494 256 G N 4.279 113.002 108.800 -0.128 0.000 2.284 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G C -0.127 174.691 174.900 -0.137 0.000 0.998 256 G CA -0.084 44.937 45.100 -0.133 0.000 0.651 256 G HN 0.607 nan 8.290 nan 0.000 0.489 257 D N 1.366 121.673 120.400 -0.155 0.000 2.357 257 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 257 D C 0.478 176.699 176.300 -0.131 0.000 1.153 257 D CA 0.446 54.363 54.000 -0.138 0.000 0.918 257 D CB 0.802 41.514 40.800 -0.146 0.000 1.181 257 D HN 0.541 nan 8.370 nan 0.000 0.435 258 E N 0.168 120.308 120.200 -0.101 0.000 2.266 258 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 258 E C -0.663 175.904 176.600 -0.054 0.000 0.879 258 E CA -0.680 55.670 56.400 -0.083 0.000 0.762 258 E CB 2.090 31.759 29.700 -0.051 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.733 123.933 121.223 -0.038 0.000 2.325 259 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 259 L C -0.302 176.693 176.870 0.209 0.000 1.023 259 L CA -0.636 54.240 54.840 0.061 0.000 0.811 259 L CB 1.373 43.445 42.059 0.021 0.000 1.249 259 L HN 0.558 nan 8.230 nan 0.000 0.431 260 Q N 3.119 123.043 119.800 0.207 0.000 2.379 260 Q HA 0.620 4.960 4.340 -0.000 0.000 0.278 260 Q C -1.571 174.373 176.000 -0.093 0.000 1.068 260 Q CA -0.869 55.040 55.803 0.176 0.000 0.816 260 Q CB 2.974 31.827 28.738 0.192 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.938 122.977 121.223 -0.307 0.000 2.280 261 L HA 0.876 5.216 4.340 -0.000 0.000 0.287 261 L C -1.345 175.357 176.870 -0.280 0.000 1.023 261 L CA -0.512 54.045 54.840 -0.472 0.000 0.819 261 L CB 1.207 42.739 42.059 -0.878 0.000 1.212 261 L HN 0.920 nan 8.230 nan 0.000 0.420 262 A N 6.393 129.011 122.820 -0.337 0.000 2.355 262 A HA 0.694 5.014 4.320 -0.000 0.000 0.317 262 A C -0.772 176.651 177.584 -0.268 0.000 1.094 262 A CA -0.574 51.090 52.037 -0.622 0.000 0.764 262 A CB 1.045 19.558 19.000 -0.812 0.000 1.230 262 A HN 0.716 nan 8.150 nan 0.000 0.448 263 I N 4.158 124.582 120.570 -0.243 0.000 2.306 263 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 263 I C -1.923 174.233 176.117 0.066 0.000 1.036 263 I CA -1.945 59.358 61.300 0.005 0.000 1.221 263 I CB 1.860 39.894 38.000 0.057 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.136 nan 4.420 nan 0.000 0.235 264 P C -0.627 176.599 177.300 -0.123 0.000 1.765 264 P CA 0.082 63.172 63.100 -0.017 0.000 1.034 264 P CB -0.071 31.641 31.700 0.021 0.000 1.984 265 R N 0.891 121.339 120.500 -0.085 0.000 2.561 265 R HA 0.268 4.608 4.340 -0.000 0.000 0.266 265 R C -0.468 175.811 176.300 -0.035 0.000 1.091 265 R CA -0.731 55.331 56.100 -0.064 0.000 0.927 265 R CB 1.725 32.007 30.300 -0.030 0.000 1.240 265 R HN 0.256 nan 8.270 nan 0.000 0.449 266 E N 2.170 122.349 120.200 -0.036 0.000 2.344 266 E HA 0.004 4.354 4.350 -0.000 0.000 0.270 266 E C -0.028 176.577 176.600 0.008 0.000 1.021 266 E CA -0.068 56.326 56.400 -0.009 0.000 0.887 266 E CB 0.437 30.128 29.700 -0.015 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.577 120.289 118.700 0.020 0.000 2.688 267 N HA -0.217 4.523 4.740 -0.000 0.000 0.258 267 N C -1.151 174.370 175.510 0.019 0.000 1.016 267 N CA 0.545 53.606 53.050 0.019 0.000 0.747 267 N CB -0.580 37.915 38.487 0.013 0.000 0.895 267 N HN 0.562 nan 8.380 nan 0.000 0.543 268 A N 1.362 124.197 122.820 0.026 0.000 2.498 268 A HA 0.119 4.439 4.320 -0.000 0.000 0.239 268 A C 0.690 178.295 177.584 0.035 0.000 1.068 268 A CA 0.252 52.316 52.037 0.047 0.000 0.766 268 A CB 0.382 19.427 19.000 0.075 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.721 121.555 119.800 0.057 0.000 2.503 269 Q HA 0.407 4.747 4.340 -0.000 0.000 0.227 269 Q C -0.143 175.873 176.000 0.028 0.000 1.109 269 Q CA 0.184 56.008 55.803 0.035 0.000 0.922 269 Q CB 0.349 29.111 28.738 0.040 0.000 1.249 269 Q HN 0.726 nan 8.270 nan 0.000 0.530 270 I N -2.386 118.160 120.570 -0.041 0.000 3.133 270 I HA 0.689 4.859 4.170 -0.000 0.000 0.311 270 I C -0.074 175.980 176.117 -0.105 0.000 1.072 270 I CA -1.143 60.081 61.300 -0.128 0.000 1.015 270 I CB 2.100 39.947 38.000 -0.256 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.473 271 S N 1.318 116.944 115.700 -0.125 0.000 2.525 271 S HA 0.574 5.044 4.470 -0.000 0.000 0.290 271 S C 0.001 174.551 174.600 -0.082 0.000 1.152 271 S CA -0.789 57.367 58.200 -0.073 0.000 1.072 271 S CB 0.919 64.093 63.200 -0.044 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.196 124.387 121.223 -0.052 0.000 2.928 272 L HA 0.361 4.701 4.340 -0.000 0.000 0.246 272 L C -0.363 176.513 176.870 0.010 0.000 1.239 272 L CA -0.264 54.547 54.840 -0.048 0.000 1.035 272 L CB 0.041 42.060 42.059 -0.065 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.690 121.110 120.400 0.033 0.000 2.308 273 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 273 D C 1.241 177.617 176.300 0.127 0.000 1.127 273 D CA 0.113 54.154 54.000 0.069 0.000 0.876 273 D CB 2.283 43.120 40.800 0.063 0.000 1.176 273 D HN 0.173 nan 8.370 nan 0.000 0.446 274 G N 1.730 110.616 108.800 0.144 0.000 2.586 274 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G C 0.822 175.873 174.900 0.252 0.000 1.128 274 G CA 0.302 45.528 45.100 0.210 0.000 0.774 274 G HN 0.500 nan 8.290 nan 0.000 0.543 275 D N -0.782 119.744 120.400 0.209 0.000 2.369 275 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 275 D C 1.425 177.928 176.300 0.338 0.000 1.077 275 D CA -0.096 54.030 54.000 0.211 0.000 0.842 275 D CB 0.408 41.280 40.800 0.121 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.615 119.502 119.914 0.339 0.000 3.408 276 V HA 0.188 4.308 4.120 -0.000 0.000 0.263 276 V C -0.251 175.920 176.094 0.130 0.000 1.503 276 V CA 0.751 63.205 62.300 0.258 0.000 1.046 276 V CB 0.976 32.876 31.823 0.129 0.000 0.851 276 V HN 0.128 nan 8.190 nan 0.000 0.435 277 T N 2.968 117.632 114.554 0.184 0.000 2.963 277 T HA 0.602 4.952 4.350 -0.000 0.000 0.328 277 T C -0.961 173.940 174.700 0.336 0.000 1.048 277 T CA -0.185 61.945 62.100 0.050 0.000 1.033 277 T CB 0.459 69.323 68.868 -0.007 0.000 1.010 277 T HN 0.324 nan 8.240 nan 0.000 0.469 278 F N 1.077 121.184 119.950 0.262 0.000 2.664 278 F HA 0.937 5.464 4.527 -0.000 0.000 0.317 278 F C -1.689 174.088 175.800 -0.038 0.000 1.108 278 F CA -2.025 56.087 58.000 0.186 0.000 0.957 278 F CB 1.405 40.511 39.000 0.177 0.000 1.365 278 F HN 0.324 nan 8.300 nan 0.000 0.475 279 F N 0.645 120.355 119.950 -0.400 0.000 2.605 279 F HA 0.811 5.338 4.527 -0.000 0.000 0.320 279 F C -0.793 174.569 175.800 -0.730 0.000 1.159 279 F CA -1.092 56.476 58.000 -0.721 0.000 0.999 279 F CB 1.774 40.027 39.000 -1.245 0.000 1.258 279 F HN 0.994 nan 8.300 nan 0.000 0.464 280 G N 2.472 110.510 108.800 -1.270 0.000 2.660 280 G HA2 0.844 4.804 3.960 -0.000 0.000 0.290 280 G HA3 0.844 4.804 3.960 -0.000 0.000 0.290 280 G C -2.373 171.831 174.900 -1.161 0.000 1.432 280 G CA -0.384 43.949 45.100 -1.278 0.000 0.807 280 G HN 1.162 nan 8.290 nan 0.000 0.485 281 A N -0.506 121.996 122.820 -0.530 0.000 2.475 281 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 281 A C -1.703 175.984 177.584 0.172 0.000 1.059 281 A CA -0.627 51.322 52.037 -0.147 0.000 0.710 281 A CB 2.093 20.953 19.000 -0.233 0.000 1.288 281 A HN 1.749 nan 8.150 nan 0.000 0.408 282 L N 0.922 122.375 121.223 0.383 0.000 2.381 282 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 282 L C -0.309 176.746 176.870 0.309 0.000 0.988 282 L CA -0.362 54.694 54.840 0.360 0.000 0.824 282 L CB 1.754 44.059 42.059 0.409 0.000 1.263 282 L HN 0.700 nan 8.230 nan 0.000 0.410 283 K N 5.212 125.677 120.400 0.110 0.000 2.276 283 K HA 0.492 4.812 4.320 -0.000 0.000 0.285 283 K C -0.972 175.523 176.600 -0.176 0.000 1.062 283 K CA -0.454 55.632 56.287 -0.335 0.000 0.918 283 K CB 0.535 32.756 32.500 -0.466 0.000 1.055 283 K HN 0.748 nan 8.250 nan 0.000 0.477 284 L N 5.140 126.263 121.223 -0.166 0.000 2.436 284 L HA 0.225 4.565 4.340 -0.000 0.000 0.265 284 L C 0.628 177.457 176.870 -0.069 0.000 1.168 284 L CA -0.672 54.136 54.840 -0.052 0.000 0.815 284 L CB 0.469 42.539 42.059 0.018 0.000 1.109 284 L HN 0.594 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502