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_O 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 31.820 31.823 -0.004 0.000 1.184 143 T N 3.529 118.084 114.554 0.003 0.000 2.900 143 T HA 0.486 4.836 4.350 0.000 0.000 0.295 143 T C -0.695 174.010 174.700 0.008 0.000 1.044 143 T CA -0.533 61.572 62.100 0.008 0.000 0.995 143 T CB 2.404 71.282 68.868 0.017 0.000 1.072 143 T HN 0.683 nan 8.240 nan 0.000 0.473 144 Q N 2.407 122.217 119.800 0.016 0.000 2.421 144 Q HA 0.227 4.567 4.340 0.000 0.000 0.242 144 Q C -0.674 175.358 176.000 0.053 0.000 1.024 144 Q CA -0.671 55.143 55.803 0.019 0.000 0.891 144 Q CB 0.597 29.348 28.738 0.021 0.000 1.222 144 Q HN 0.515 nan 8.270 nan 0.000 0.483 145 D N 1.691 122.119 120.400 0.048 0.000 2.368 145 D HA 0.246 4.886 4.640 0.000 0.000 0.240 145 D C -0.083 176.291 176.300 0.122 0.000 1.169 145 D CA 0.045 54.095 54.000 0.084 0.000 0.906 145 D CB 0.806 41.652 40.800 0.077 0.000 1.187 145 D HN 0.610 nan 8.370 nan 0.000 0.435 146 C N -0.190 119.188 119.300 0.131 0.000 3.289 146 C HA 0.738 5.199 4.460 0.000 0.000 0.354 146 C C -1.232 173.705 174.990 -0.088 0.000 1.201 146 C CA -1.179 57.905 59.018 0.110 0.000 1.199 146 C CB 0.001 27.873 27.740 0.220 0.000 1.511 146 C HN 0.685 nan 8.230 nan 0.000 0.506 147 L N 1.448 122.521 121.223 -0.251 0.000 2.422 147 L HA 0.806 5.146 4.340 0.000 0.000 0.264 147 L C -0.933 175.569 176.870 -0.614 0.000 0.984 147 L CA -0.075 54.447 54.840 -0.529 0.000 0.819 147 L CB 2.005 43.855 42.059 -0.348 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.762 123.085 119.800 -0.795 0.000 2.372 148 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 148 Q C -2.105 173.694 176.000 -0.336 0.000 1.078 148 Q CA -0.718 54.794 55.803 -0.484 0.000 0.806 148 Q CB 2.410 31.001 28.738 -0.246 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.440 125.491 121.223 -0.288 0.000 2.354 149 L HA 0.697 5.037 4.340 0.000 0.000 0.269 149 L C -0.434 176.482 176.870 0.078 0.000 1.005 149 L CA -1.044 53.703 54.840 -0.155 0.000 0.819 149 L CB 1.972 43.793 42.059 -0.397 0.000 1.311 149 L HN 0.668 nan 8.230 nan 0.000 0.423 150 I N -0.799 119.965 120.570 0.323 0.000 2.828 150 I HA 0.819 4.989 4.170 0.000 0.000 0.302 150 I C 0.058 176.516 176.117 0.569 0.000 1.101 150 I CA -1.014 60.571 61.300 0.475 0.000 1.031 150 I CB 2.058 40.241 38.000 0.305 0.000 1.231 150 I HN 0.623 nan 8.210 nan 0.000 0.427 151 A N 2.510 125.602 122.820 0.454 0.000 2.540 151 A HA 0.090 4.410 4.320 0.000 0.000 0.239 151 A C -0.258 177.378 177.584 0.086 0.000 1.061 151 A CA 0.293 52.397 52.037 0.112 0.000 0.758 151 A CB -0.161 18.831 19.000 -0.014 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.760 122.164 120.400 0.006 0.000 2.467 152 D HA 0.289 4.929 4.640 0.000 0.000 0.220 152 D C 1.215 177.505 176.300 -0.016 0.000 1.103 152 D CA 0.331 54.343 54.000 0.019 0.000 0.886 152 D CB 0.321 41.135 40.800 0.022 0.000 1.025 152 D HN 0.382 nan 8.370 nan 0.000 0.514 153 S N 2.652 118.353 115.700 0.001 0.000 2.537 153 S HA -0.116 4.354 4.470 0.000 0.000 0.240 153 S C 1.119 175.714 174.600 -0.009 0.000 0.981 153 S CA 0.388 58.582 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 0.465 nan 8.310 nan 0.000 0.531 154 E N 1.067 121.265 120.200 -0.003 0.000 2.479 154 E HA 0.187 4.537 4.350 0.000 0.000 0.193 154 E C -0.130 176.464 176.600 -0.010 0.000 1.049 154 E CA 0.262 56.660 56.400 -0.002 0.000 0.870 154 E CB 0.417 30.121 29.700 0.006 0.000 0.944 154 E HN 0.442 nan 8.360 nan 0.000 0.492 155 T N 2.191 116.732 114.554 -0.022 0.000 2.907 155 T HA 0.400 4.750 4.350 0.000 0.000 0.292 155 T C -2.583 172.092 174.700 -0.042 0.000 1.043 155 T CA -1.354 60.728 62.100 -0.029 0.000 1.003 155 T CB 2.663 71.511 68.868 -0.033 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.267 nan 4.420 nan 0.000 0.281 156 P C -0.161 177.108 177.300 -0.051 0.000 1.249 156 P CA -0.467 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.311 31.996 31.700 -0.025 0.000 1.008 157 T N -0.183 114.338 114.554 -0.055 0.000 2.946 157 T HA 0.182 4.532 4.350 0.000 0.000 0.311 157 T C 0.690 175.377 174.700 -0.020 0.000 1.063 157 T CA -0.331 61.733 62.100 -0.059 0.000 1.139 157 T CB -0.278 68.559 68.868 -0.052 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.887 123.459 120.570 0.002 0.000 2.371 158 I HA 0.172 4.342 4.170 0.000 0.000 0.290 158 I C 0.526 176.714 176.117 0.117 0.000 1.028 158 I CA -0.665 60.658 61.300 0.038 0.000 1.345 158 I CB 0.914 38.925 38.000 0.017 0.000 1.407 158 I HN 0.530 nan 8.210 nan 0.000 0.501 159 Q N 6.860 126.709 119.800 0.082 0.000 2.307 159 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 159 Q C -0.595 175.474 176.000 0.116 0.000 0.961 159 Q CA -0.374 55.496 55.803 0.112 0.000 0.882 159 Q CB 2.150 30.925 28.738 0.061 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.853 121.373 120.400 0.201 0.000 3.278 160 K HA 0.282 4.602 4.320 0.000 0.000 0.200 160 K C -0.304 176.420 176.600 0.207 0.000 1.107 160 K CA -0.263 56.128 56.287 0.173 0.000 0.923 160 K CB 1.043 33.635 32.500 0.155 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.013 109.892 108.800 0.131 0.000 3.106 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.352 161 G C 0.377 175.315 174.900 0.063 0.000 0.563 161 G CA 0.380 45.530 45.100 0.083 0.000 0.945 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 S N 0.212 115.887 115.700 -0.042 0.000 1.811 162 S HA -0.265 4.205 4.470 0.000 0.000 0.234 162 S C 0.795 175.201 174.600 -0.324 0.000 0.947 162 S CA 2.093 60.154 58.200 -0.232 0.000 1.485 162 S CB -1.253 61.715 63.200 -0.387 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 1.052 121.378 120.300 0.043 0.000 2.487 163 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 163 Y C 0.511 176.423 175.900 0.021 0.000 1.076 163 Y CA -0.619 57.472 58.100 -0.015 0.000 1.115 163 Y CB 1.735 40.184 38.460 -0.018 0.000 1.235 163 Y HN -0.009 nan 8.280 nan 0.000 0.468 164 T N 3.150 117.740 114.554 0.059 0.000 2.841 164 T HA 0.496 4.846 4.350 0.000 0.000 0.285 164 T C -1.255 173.359 174.700 -0.142 0.000 0.991 164 T CA -0.676 61.454 62.100 0.050 0.000 0.966 164 T CB 0.246 69.122 68.868 0.013 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.603 121.527 119.950 -0.044 0.000 2.450 165 F HA 0.558 5.085 4.527 0.000 0.000 0.332 165 F C 0.320 175.970 175.800 -0.251 0.000 1.093 165 F CA -1.174 56.756 58.000 -0.117 0.000 1.003 165 F CB 1.188 40.133 39.000 -0.090 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.730 124.461 119.914 -0.305 0.000 2.583 166 V HA 0.235 4.355 4.120 0.000 0.000 0.287 166 V C -1.991 173.585 176.094 -0.863 0.000 1.051 166 V CA -1.597 60.291 62.300 -0.688 0.000 1.010 166 V CB 0.895 31.995 31.823 -1.205 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.134 nan 4.420 nan 0.000 0.279 167 P C -0.895 176.183 177.300 -0.370 0.000 1.318 167 P CA -0.343 62.540 63.100 -0.361 0.000 0.819 167 P CB 0.233 31.822 31.700 -0.186 0.000 0.927 168 W N 4.065 125.390 121.300 0.042 0.000 2.237 168 W HA 0.457 5.117 4.660 0.000 0.000 0.335 168 W C 0.120 176.660 176.519 0.036 0.000 1.230 168 W CA -0.790 56.585 57.345 0.050 0.000 1.253 168 W CB 0.812 30.318 29.460 0.076 0.000 1.129 168 W HN 0.204 nan 8.180 nan 0.000 0.590 169 L N 3.784 125.224 121.223 0.362 0.000 2.410 169 L HA 0.463 4.803 4.340 0.000 0.000 0.270 169 L C -0.956 176.017 176.870 0.172 0.000 0.983 169 L CA -1.079 53.883 54.840 0.203 0.000 0.822 169 L CB 1.294 43.447 42.059 0.156 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.399 124.683 121.223 0.102 0.000 2.534 170 L HA 0.176 4.516 4.340 0.000 0.000 0.271 170 L C 1.213 178.123 176.870 0.066 0.000 1.178 170 L CA 1.038 55.905 54.840 0.045 0.000 0.907 170 L CB 0.959 43.029 42.059 0.019 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.174 120.903 115.700 0.050 0.000 2.371 171 S HA 0.196 4.666 4.470 0.000 0.000 0.221 171 S C 0.047 174.791 174.600 0.239 0.000 1.036 171 S CA 0.709 58.992 58.200 0.138 0.000 0.965 171 S CB -0.060 63.236 63.200 0.160 0.000 0.845 171 S HN 0.691 nan 8.310 nan 0.000 0.475 172 F N -0.232 119.725 119.950 0.011 0.000 2.725 172 F HA 0.594 5.121 4.527 0.000 0.000 0.311 172 F C -1.403 174.398 175.800 0.000 0.000 1.121 172 F CA -1.204 56.801 58.000 0.008 0.000 0.978 172 F CB 0.856 39.862 39.000 0.009 0.000 1.274 172 F HN -0.062 nan 8.300 nan 0.000 0.440 173 K N 3.916 124.347 120.400 0.052 0.000 2.507 173 K HA 0.581 4.901 4.320 0.000 0.000 0.252 173 K C -1.696 174.996 176.600 0.154 0.000 0.943 173 K CA -0.755 55.497 56.287 -0.058 0.000 0.808 173 K CB 1.933 34.405 32.500 -0.048 0.000 1.142 173 K HN 1.018 nan 8.250 nan 0.000 0.426 174 R N 3.064 123.668 120.500 0.173 0.000 2.534 174 R HA 0.510 4.851 4.340 0.000 0.000 0.301 174 R C -0.350 176.017 176.300 0.112 0.000 0.961 174 R CA 0.478 56.700 56.100 0.203 0.000 0.871 174 R CB 1.511 32.002 30.300 0.318 0.000 1.170 174 R HN 0.956 nan 8.270 nan 0.000 0.446 175 G N 1.419 110.268 108.800 0.082 0.000 2.615 175 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 175 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 175 G C 0.056 174.983 174.900 0.044 0.000 1.339 175 G CA 0.019 45.154 45.100 0.059 0.000 0.884 175 G HN 0.757 nan 8.290 nan 0.000 0.559 176 S N -1.675 114.049 115.700 0.041 0.000 2.733 176 S HA 0.593 5.063 4.470 0.000 0.000 0.247 176 S C 2.015 176.639 174.600 0.040 0.000 1.043 176 S CA 1.105 59.324 58.200 0.032 0.000 1.066 176 S CB 0.868 64.084 63.200 0.027 0.000 1.045 176 S HN 2.119 nan 8.310 nan 0.000 0.586 177 A N 1.496 124.357 122.820 0.068 0.000 2.014 177 A HA 0.479 4.799 4.320 0.000 0.000 0.218 177 A C 0.724 178.365 177.584 0.096 0.000 1.163 177 A CA 0.560 52.666 52.037 0.114 0.000 0.652 177 A CB -0.254 18.858 19.000 0.186 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.890 120.362 121.223 0.047 0.000 2.354 178 L HA 0.625 4.965 4.340 0.000 0.000 0.269 178 L C -0.491 176.339 176.870 -0.066 0.000 1.005 178 L CA -0.523 54.294 54.840 -0.038 0.000 0.819 178 L CB 2.163 44.183 42.059 -0.064 0.000 1.311 178 L HN 0.191 nan 8.230 nan 0.000 0.423 179 E N 0.706 120.848 120.200 -0.096 0.000 2.408 179 E HA 0.269 4.619 4.350 0.000 0.000 0.275 179 E C -1.600 174.940 176.600 -0.100 0.000 0.935 179 E CA -0.769 55.582 56.400 -0.082 0.000 0.775 179 E CB 2.975 32.643 29.700 -0.054 0.000 1.277 179 E HN 0.460 nan 8.360 nan 0.000 0.455 180 E N 2.331 122.484 120.200 -0.079 0.000 2.197 180 E HA 0.230 4.580 4.350 0.000 0.000 0.281 180 E C -1.250 175.331 176.600 -0.033 0.000 0.995 180 E CA -0.314 56.048 56.400 -0.064 0.000 0.808 180 E CB 1.162 30.837 29.700 -0.042 0.000 1.093 180 E HN 0.286 nan 8.360 nan 0.000 0.394 181 K N 4.341 124.728 120.400 -0.021 0.000 2.637 181 K HA 0.099 4.419 4.320 0.000 0.000 0.248 181 K C -1.063 175.538 176.600 0.002 0.000 0.971 181 K CA -0.274 56.005 56.287 -0.014 0.000 0.858 181 K CB 0.748 33.230 32.500 -0.029 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.228 123.432 120.200 0.007 0.000 2.228 182 E HA -0.352 3.998 4.350 0.000 0.000 0.213 182 E C -0.462 176.158 176.600 0.034 0.000 1.282 182 E CA 0.726 57.130 56.400 0.006 0.000 0.707 182 E CB -1.110 28.579 29.700 -0.019 0.000 1.150 182 E HN 0.902 nan 8.360 nan 0.000 0.362 183 N N -0.661 118.093 118.700 0.089 0.000 2.782 183 N HA -0.207 4.533 4.740 0.000 0.000 0.251 183 N C -0.730 174.945 175.510 0.275 0.000 1.101 183 N CA 1.777 54.949 53.050 0.204 0.000 0.764 183 N CB -0.172 38.403 38.487 0.148 0.000 1.122 183 N HN 0.354 nan 8.380 nan 0.000 0.561 184 K N 0.066 120.553 120.400 0.146 0.000 2.480 184 K HA 0.565 4.885 4.320 0.000 0.000 0.258 184 K C -0.274 176.333 176.600 0.011 0.000 0.990 184 K CA -0.686 55.677 56.287 0.127 0.000 0.857 184 K CB 1.684 34.228 32.500 0.072 0.000 1.384 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.685 123.225 120.570 -0.050 0.000 2.315 185 I HA 0.176 4.346 4.170 0.000 0.000 0.291 185 I C -0.749 175.272 176.117 -0.161 0.000 1.006 185 I CA -0.820 60.365 61.300 -0.192 0.000 1.265 185 I CB 0.897 38.661 38.000 -0.394 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.577 129.711 121.223 -0.147 0.000 2.295 186 L HA 0.470 4.810 4.340 0.000 0.000 0.285 186 L C -0.411 176.361 176.870 -0.162 0.000 1.035 186 L CA -0.263 54.497 54.840 -0.132 0.000 0.806 186 L CB 1.559 43.565 42.059 -0.089 0.000 1.214 186 L HN 0.262 nan 8.230 nan 0.000 0.426 187 V N 6.220 126.021 119.914 -0.188 0.000 2.546 187 V HA 0.353 4.473 4.120 0.000 0.000 0.284 187 V C 0.734 176.770 176.094 -0.097 0.000 1.050 187 V CA -0.426 61.753 62.300 -0.202 0.000 0.981 187 V CB 1.063 32.715 31.823 -0.285 0.000 0.990 187 V HN 0.780 nan 8.190 nan 0.000 0.474 188 K N 2.712 123.092 120.400 -0.033 0.000 2.402 188 K HA 0.377 4.697 4.320 0.000 0.000 0.204 188 K C -0.007 176.611 176.600 0.030 0.000 1.056 188 K CA 0.104 56.387 56.287 -0.006 0.000 1.069 188 K CB 1.195 33.694 32.500 -0.001 0.000 0.888 188 K HN 0.696 nan 8.250 nan 0.000 0.546 189 E N 0.936 121.185 120.200 0.081 0.000 2.287 189 E HA 0.174 4.524 4.350 0.000 0.000 0.274 189 E C -1.247 175.450 176.600 0.161 0.000 0.896 189 E CA -0.234 56.227 56.400 0.102 0.000 0.788 189 E CB 1.890 31.653 29.700 0.106 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.571 116.176 114.554 0.085 0.000 2.946 190 T HA 0.457 4.807 4.350 0.000 0.000 0.311 190 T C 0.334 175.083 174.700 0.081 0.000 1.063 190 T CA 0.498 62.647 62.100 0.081 0.000 1.139 190 T CB 0.801 69.679 68.868 0.017 0.000 0.994 190 T HN 0.715 nan 8.240 nan 0.000 0.547 191 G N 1.197 110.057 108.800 0.099 0.000 2.317 191 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 191 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 191 G C -2.236 172.590 174.900 -0.123 0.000 1.287 191 G CA -0.994 44.050 45.100 -0.095 0.000 0.850 191 G HN 0.484 nan 8.290 nan 0.000 0.515 192 Y N -0.147 120.103 120.300 -0.085 0.000 2.326 192 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 192 Y C -0.108 175.716 175.900 -0.127 0.000 1.023 192 Y CA -0.240 57.881 58.100 0.034 0.000 1.143 192 Y CB 1.288 39.764 38.460 0.026 0.000 1.183 192 Y HN 0.366 nan 8.280 nan 0.000 0.485 193 F N 2.848 122.951 119.950 0.255 0.000 2.561 193 F HA 0.415 4.942 4.527 0.000 0.000 0.321 193 F C -0.834 175.139 175.800 0.289 0.000 1.065 193 F CA -1.505 56.626 58.000 0.218 0.000 0.934 193 F CB 1.309 40.380 39.000 0.117 0.000 1.215 193 F HN 0.261 nan 8.300 nan 0.000 0.471 194 F N 4.205 124.347 119.950 0.321 0.000 2.332 194 F HA 0.659 5.186 4.527 0.000 0.000 0.368 194 F C -0.857 175.107 175.800 0.274 0.000 1.110 194 F CA -0.999 57.149 58.000 0.246 0.000 1.087 194 F CB 0.152 39.262 39.000 0.183 0.000 1.235 194 F HN 0.240 nan 8.300 nan 0.000 0.470 195 I N 7.500 127.913 120.570 -0.262 0.000 2.437 195 I HA 0.380 4.550 4.170 0.000 0.000 0.298 195 I C -1.072 174.746 176.117 -0.499 0.000 0.984 195 I CA -1.065 60.078 61.300 -0.263 0.000 1.214 195 I CB 1.430 39.426 38.000 -0.006 0.000 1.365 195 I HN 0.600 nan 8.210 nan 0.000 0.469 196 Y N 2.597 122.661 120.300 -0.392 0.000 2.571 196 Y HA 0.909 5.459 4.550 0.000 0.000 0.341 196 Y C -0.544 175.283 175.900 -0.121 0.000 1.076 196 Y CA -1.176 56.681 58.100 -0.405 0.000 1.029 196 Y CB 1.793 40.069 38.460 -0.307 0.000 1.308 196 Y HN 0.628 nan 8.280 nan 0.000 0.461 197 G N 1.777 110.445 108.800 -0.220 0.000 2.759 197 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 197 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 197 G C -2.569 172.120 174.900 -0.351 0.000 1.434 197 G CA -0.951 44.034 45.100 -0.192 0.000 0.980 197 G HN 0.889 nan 8.290 nan 0.000 0.531 198 Q N 0.730 120.190 119.800 -0.566 0.000 2.359 198 Q HA 0.725 5.065 4.340 0.000 0.000 0.274 198 Q C -1.806 173.891 176.000 -0.505 0.000 1.074 198 Q CA -0.720 54.796 55.803 -0.478 0.000 0.810 198 Q CB 2.943 31.370 28.738 -0.519 0.000 1.342 198 Q HN 0.489 nan 8.270 nan 0.000 0.427 199 V N 3.339 123.065 119.914 -0.313 0.000 2.789 199 V HA 0.451 4.571 4.120 0.000 0.000 0.311 199 V C -1.207 174.672 176.094 -0.358 0.000 1.073 199 V CA -0.907 61.144 62.300 -0.415 0.000 0.921 199 V CB 1.865 33.298 31.823 -0.649 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.930 125.938 121.223 -0.358 0.000 2.262 200 L HA 0.577 4.917 4.340 0.000 0.000 0.288 200 L C -1.090 175.591 176.870 -0.314 0.000 1.035 200 L CA -0.060 54.659 54.840 -0.201 0.000 0.820 200 L CB 0.343 42.357 42.059 -0.075 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.539 122.845 120.300 0.010 0.000 2.313 201 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 201 Y C 1.355 177.255 175.900 -0.000 0.000 1.071 201 Y CA -0.027 58.072 58.100 -0.001 0.000 1.169 201 Y CB 1.522 39.979 38.460 -0.005 0.000 1.192 201 Y HN 0.673 nan 8.280 nan 0.000 0.487 202 T N -2.384 112.244 114.554 0.123 0.000 3.252 202 T HA 0.123 4.473 4.350 0.000 0.000 0.286 202 T C -0.339 174.406 174.700 0.074 0.000 1.013 202 T CA -0.544 61.601 62.100 0.075 0.000 0.914 202 T CB -0.145 68.743 68.868 0.034 0.000 1.131 202 T HN 0.513 nan 8.240 nan 0.000 0.529 203 D N 1.295 121.759 120.400 0.106 0.000 2.255 203 D HA 0.299 4.939 4.640 0.000 0.000 0.249 203 D C 0.741 177.068 176.300 0.045 0.000 1.078 203 D CA -0.356 53.688 54.000 0.073 0.000 0.896 203 D CB 1.971 42.823 40.800 0.087 0.000 1.194 203 D HN 0.039 nan 8.370 nan 0.000 0.429 204 K N 0.658 121.080 120.400 0.036 0.000 2.365 204 K HA 0.042 4.362 4.320 0.000 0.000 0.197 204 K C 0.350 176.973 176.600 0.038 0.000 1.042 204 K CA 0.238 56.545 56.287 0.033 0.000 0.987 204 K CB -0.039 32.479 32.500 0.031 0.000 0.779 204 K HN 0.356 nan 8.250 nan 0.000 0.484 205 T N 1.067 115.641 114.554 0.034 0.000 2.934 205 T HA -0.140 4.210 4.350 0.000 0.000 0.321 205 T C 0.926 175.661 174.700 0.058 0.000 1.080 205 T CA 0.670 62.807 62.100 0.062 0.000 1.132 205 T CB 0.139 69.020 68.868 0.022 0.000 1.039 205 T HN 0.406 nan 8.240 nan 0.000 0.543 206 Y N 1.342 121.619 120.300 -0.039 0.000 2.298 206 Y HA 0.173 4.723 4.550 0.000 0.000 0.287 206 Y C 0.649 176.515 175.900 -0.057 0.000 1.164 206 Y CA 0.504 58.580 58.100 -0.040 0.000 1.229 206 Y CB 0.078 38.516 38.460 -0.036 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.538 207 A N 1.442 123.727 122.820 -0.892 0.000 2.437 207 A HA 0.651 4.971 4.320 0.000 0.000 0.293 207 A C -0.930 176.318 177.584 -0.560 0.000 1.038 207 A CA -0.925 50.628 52.037 -0.806 0.000 0.708 207 A CB 1.070 19.372 19.000 -1.164 0.000 1.251 207 A HN 0.202 nan 8.150 nan 0.000 0.409 208 M N 0.950 120.246 119.600 -0.505 0.000 2.777 208 M HA 0.895 5.375 4.480 0.000 0.000 0.307 208 M C 0.491 176.307 176.300 -0.807 0.000 1.228 208 M CA -0.114 54.777 55.300 -0.682 0.000 0.871 208 M CB 1.665 33.745 32.600 -0.868 0.000 1.721 208 M HN 1.610 nan 8.290 nan 0.000 0.487 209 G N 0.162 108.381 108.800 -0.968 0.000 2.337 209 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 209 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 209 G C -2.011 172.824 174.900 -0.109 0.000 1.335 209 G CA -0.787 43.997 45.100 -0.527 0.000 0.875 209 G HN 1.090 nan 8.290 nan 0.000 0.579 210 H N -2.092 116.986 119.070 0.012 0.000 2.960 210 H HA 0.836 5.392 4.556 0.000 0.000 0.338 210 H C -0.947 174.361 175.328 -0.034 0.000 1.261 210 H CA -1.296 54.757 56.048 0.009 0.000 1.136 210 H CB 1.535 31.320 29.762 0.038 0.000 1.875 210 H HN 0.556 nan 8.280 nan 0.000 0.550 211 L N 1.405 122.659 121.223 0.051 0.000 2.362 211 L HA 0.481 4.821 4.340 0.000 0.000 0.275 211 L C -0.726 176.146 176.870 0.003 0.000 0.998 211 L CA -0.847 53.993 54.840 0.000 0.000 0.820 211 L CB 2.074 44.115 42.059 -0.029 0.000 1.270 211 L HN 0.523 nan 8.230 nan 0.000 0.415 212 I N 3.226 123.824 120.570 0.048 0.000 2.306 212 I HA 0.256 4.426 4.170 0.000 0.000 0.288 212 I C -0.153 175.977 176.117 0.021 0.000 1.036 212 I CA -0.146 61.183 61.300 0.049 0.000 1.221 212 I CB 1.003 39.141 38.000 0.229 0.000 1.385 212 I HN 0.653 nan 8.210 nan 0.000 0.472 213 Q N 5.921 125.714 119.800 -0.011 0.000 2.248 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 213 Q C -0.432 175.562 176.000 -0.010 0.000 1.007 213 Q CA -0.985 54.799 55.803 -0.031 0.000 0.877 213 Q CB 2.732 31.440 28.738 -0.051 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.111 121.587 120.500 -0.039 0.000 2.480 214 R HA 0.307 4.647 4.340 0.000 0.000 0.306 214 R C -1.168 175.106 176.300 -0.042 0.000 0.958 214 R CA -0.555 55.519 56.100 -0.043 0.000 0.861 214 R CB 0.899 31.162 30.300 -0.062 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.451 124.825 120.400 -0.043 0.000 2.296 215 K HA 0.190 4.510 4.320 0.000 0.000 0.257 215 K C -0.604 175.964 176.600 -0.054 0.000 1.088 215 K CA -0.459 55.803 56.287 -0.042 0.000 0.980 215 K CB 1.317 33.794 32.500 -0.039 0.000 1.430 215 K HN 0.396 nan 8.250 nan 0.000 0.441 216 K N 1.156 121.529 120.400 -0.045 0.000 2.524 216 K HA -0.069 4.251 4.320 0.000 0.000 0.279 216 K C 1.045 177.609 176.600 -0.059 0.000 0.993 216 K CA -0.184 56.075 56.287 -0.047 0.000 1.030 216 K CB 0.945 33.440 32.500 -0.008 0.000 0.891 216 K HN 0.246 nan 8.250 nan 0.000 0.488 217 V N 3.738 123.589 119.914 -0.105 0.000 2.878 217 V HA -0.069 4.051 4.120 0.000 0.000 0.250 217 V C 0.122 176.214 176.094 -0.003 0.000 1.075 217 V CA 0.968 63.203 62.300 -0.108 0.000 1.096 217 V CB -0.185 31.510 31.823 -0.215 0.000 0.724 217 V HN 0.656 nan 8.190 nan 0.000 0.467 218 H N -0.486 118.530 119.070 -0.089 0.000 2.504 218 H HA 0.617 5.173 4.556 0.000 0.000 0.322 218 H C -0.985 174.210 175.328 -0.221 0.000 1.055 218 H CA -0.763 55.179 56.048 -0.177 0.000 1.231 218 H CB 1.671 31.394 29.762 -0.065 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.940 124.673 119.914 -0.301 0.000 2.638 219 V HA 0.304 4.424 4.120 0.000 0.000 0.306 219 V C -0.832 174.958 176.094 -0.506 0.000 1.052 219 V CA -0.818 61.337 62.300 -0.243 0.000 0.885 219 V CB 1.426 33.179 31.823 -0.116 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.887 121.843 119.950 0.011 0.000 2.508 220 F HA 0.779 5.306 4.527 0.000 0.000 0.325 220 F C 1.199 176.999 175.800 0.000 0.000 1.090 220 F CA 0.419 58.418 58.000 -0.001 0.000 0.945 220 F CB 1.825 40.822 39.000 -0.005 0.000 1.156 220 F HN 0.836 nan 8.300 nan 0.000 0.463 221 G N 2.292 111.193 108.800 0.169 0.000 2.684 221 G HA2 -0.398 3.562 3.960 0.000 0.000 0.332 221 G HA3 -0.398 3.562 3.960 0.000 0.000 0.332 221 G C 0.578 175.516 174.900 0.064 0.000 1.306 221 G CA 0.827 45.986 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.642 122.077 120.400 0.058 0.000 2.352 222 D HA 0.163 4.803 4.640 0.000 0.000 0.236 222 D C 0.715 177.041 176.300 0.044 0.000 1.148 222 D CA 0.469 54.493 54.000 0.040 0.000 0.844 222 D CB -0.309 40.509 40.800 0.031 0.000 0.933 222 D HN 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.179 120.418 120.200 0.064 0.000 2.418 223 E HA 0.183 4.533 4.350 0.000 0.000 0.261 223 E C -0.099 176.523 176.600 0.037 0.000 1.070 223 E CA -0.222 56.216 56.400 0.064 0.000 0.931 223 E CB 1.096 30.859 29.700 0.105 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 2.009 123.249 121.223 0.029 0.000 2.289 224 L HA 0.066 4.406 4.340 0.000 0.000 0.285 224 L C 1.462 178.338 176.870 0.010 0.000 1.049 224 L CA -0.187 54.663 54.840 0.016 0.000 0.804 224 L CB 1.420 43.486 42.059 0.012 0.000 1.195 224 L HN 0.616 nan 8.230 nan 0.000 0.428 225 S N 2.772 118.472 115.700 0.000 0.000 2.453 225 S HA -0.024 4.446 4.470 0.000 0.000 0.231 225 S C 0.324 174.915 174.600 -0.015 0.000 1.005 225 S CA 0.185 58.380 58.200 -0.009 0.000 0.949 225 S CB -0.065 63.125 63.200 -0.017 0.000 0.774 225 S HN 0.397 nan 8.310 nan 0.000 0.510 226 L N 2.211 123.427 121.223 -0.013 0.000 2.298 226 L HA 0.633 4.973 4.340 0.000 0.000 0.284 226 L C -1.134 175.721 176.870 -0.025 0.000 1.013 226 L CA -0.555 54.272 54.840 -0.022 0.000 0.824 226 L CB 1.784 43.830 42.059 -0.023 0.000 1.221 226 L HN 0.022 nan 8.230 nan 0.000 0.418 227 V N 3.405 123.296 119.914 -0.037 0.000 2.555 227 V HA 0.486 4.606 4.120 0.000 0.000 0.302 227 V C -0.016 176.032 176.094 -0.076 0.000 1.038 227 V CA -0.607 61.663 62.300 -0.051 0.000 0.887 227 V CB 2.108 33.898 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.177 120.682 114.554 -0.082 0.000 2.727 228 T HA 0.390 4.740 4.350 0.000 0.000 0.298 228 T C 1.203 175.787 174.700 -0.194 0.000 0.942 228 T CA -0.195 61.843 62.100 -0.103 0.000 0.997 228 T CB 0.738 69.566 68.868 -0.066 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.351 123.393 121.223 -0.303 0.000 2.068 229 L HA 0.248 4.588 4.340 0.000 0.000 0.204 229 L C -0.120 176.138 176.870 -1.020 0.000 1.076 229 L CA 1.184 55.578 54.840 -0.743 0.000 0.753 229 L CB 0.006 41.516 42.059 -0.916 0.000 0.910 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.099 118.841 119.950 -0.016 0.000 2.619 230 F HA 0.506 5.033 4.527 0.000 0.000 0.308 230 F C -0.273 175.492 175.800 -0.059 0.000 1.097 230 F CA -1.045 56.938 58.000 -0.029 0.000 0.953 230 F CB 1.461 40.442 39.000 -0.031 0.000 1.287 230 F HN -0.148 nan 8.300 nan 0.000 0.446 231 R N 0.792 121.351 120.500 0.097 0.000 2.621 231 R HA 0.817 5.157 4.340 0.000 0.000 0.284 231 R C -2.003 174.229 176.300 -0.112 0.000 0.998 231 R CA -0.529 55.544 56.100 -0.046 0.000 0.895 231 R CB 1.441 31.707 30.300 -0.058 0.000 1.195 231 R HN 0.798 nan 8.270 nan 0.000 0.450 232 c N 4.567 122.983 118.600 -0.308 0.000 2.358 232 c HA 0.794 5.364 4.570 0.000 0.000 0.342 232 c C -0.142 173.770 174.090 -0.297 0.000 1.234 232 c CA -0.518 55.626 56.329 -0.308 0.000 1.969 232 c CB 0.412 42.622 42.510 -0.499 0.000 2.346 232 c HN 0.908 nan 8.230 nan 0.000 0.525 233 I N 5.000 125.456 120.570 -0.191 0.000 2.680 233 I HA 0.408 4.578 4.170 0.000 0.000 0.291 233 I C -1.741 174.273 176.117 -0.171 0.000 1.244 233 I CA -0.144 61.026 61.300 -0.217 0.000 1.042 233 I CB 1.768 39.652 38.000 -0.192 0.000 1.277 233 I HN 0.576 nan 8.210 nan 0.000 0.423 234 Q N 5.590 125.256 119.800 -0.225 0.000 2.347 234 Q HA 0.441 4.781 4.340 0.000 0.000 0.271 234 Q C -1.272 174.611 176.000 -0.195 0.000 1.064 234 Q CA -0.870 54.838 55.803 -0.157 0.000 0.800 234 Q CB 2.655 31.340 28.738 -0.088 0.000 1.304 234 Q HN 0.608 nan 8.270 nan 0.000 0.438 235 N N 2.310 120.931 118.700 -0.131 0.000 2.520 235 N HA 0.279 5.019 4.740 0.000 0.000 0.273 235 N C -0.319 175.144 175.510 -0.079 0.000 1.155 235 N CA 0.203 53.180 53.050 -0.122 0.000 0.967 235 N CB 0.711 39.166 38.487 -0.054 0.000 1.092 235 N HN 0.389 nan 8.380 nan 0.000 0.457 236 M N 2.454 122.009 119.600 -0.075 0.000 2.578 236 M HA 0.506 4.986 4.480 0.000 0.000 0.321 236 M C -1.960 174.344 176.300 0.007 0.000 1.182 236 M CA -1.974 53.309 55.300 -0.028 0.000 0.965 236 M CB 1.040 33.620 32.600 -0.034 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.375 nan 4.420 nan 0.000 0.297 237 P C -0.426 176.890 177.300 0.028 0.000 1.307 237 P CA -0.251 62.863 63.100 0.024 0.000 0.773 237 P CB 1.359 33.073 31.700 0.022 0.000 1.265 238 E N -1.214 119.002 120.200 0.026 0.000 2.472 238 E HA 0.075 4.425 4.350 0.000 0.000 0.196 238 E C -0.162 176.451 176.600 0.022 0.000 1.033 238 E CA 0.428 56.843 56.400 0.025 0.000 0.886 238 E CB 0.249 29.962 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.077 113.490 114.554 0.021 0.000 2.881 239 T HA 0.461 4.811 4.350 0.000 0.000 0.291 239 T C 0.067 174.780 174.700 0.021 0.000 0.990 239 T CA -0.821 61.291 62.100 0.019 0.000 0.976 239 T CB 1.134 70.012 68.868 0.017 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.647 121.883 121.223 0.022 0.000 3.573 240 L HA -0.094 4.246 4.340 0.000 0.000 0.578 240 L C -2.443 174.445 176.870 0.029 0.000 1.299 240 L CA -0.602 54.252 54.840 0.024 0.000 0.914 240 L CB -1.485 40.587 42.059 0.021 0.000 1.563 240 L HN 0.519 nan 8.230 nan 0.000 0.860 241 P HA 0.220 nan 4.420 nan 0.000 0.271 241 P C -0.439 176.892 177.300 0.052 0.000 1.233 241 P CA 0.182 63.308 63.100 0.042 0.000 0.764 241 P CB 0.570 32.298 31.700 0.046 0.000 0.825 242 N N 2.330 121.063 118.700 0.056 0.000 2.751 242 N HA 0.216 4.956 4.740 0.000 0.000 0.234 242 N C -1.312 174.242 175.510 0.073 0.000 1.403 242 N CA -0.478 52.608 53.050 0.061 0.000 0.747 242 N CB 0.274 38.788 38.487 0.045 0.000 1.326 242 N HN 0.188 nan 8.380 nan 0.000 0.532 243 N N 0.490 119.255 118.700 0.108 0.000 2.354 243 N HA 0.360 5.100 4.740 0.000 0.000 0.287 243 N C -0.660 174.958 175.510 0.180 0.000 1.016 243 N CA -0.373 52.751 53.050 0.123 0.000 0.871 243 N CB 1.732 40.282 38.487 0.104 0.000 1.299 243 N HN 0.414 nan 8.380 nan 0.000 0.482 244 S N 0.265 116.051 115.700 0.144 0.000 2.672 244 S HA 0.594 5.065 4.470 0.000 0.000 0.276 244 S C -0.198 174.528 174.600 0.210 0.000 1.207 244 S CA -0.565 57.724 58.200 0.149 0.000 1.002 244 S CB 1.450 64.717 63.200 0.112 0.000 0.998 244 S HN 0.555 nan 8.310 nan 0.000 0.542 245 c N 2.391 121.144 118.600 0.255 0.000 2.505 245 c HA 0.649 5.219 4.570 0.000 0.000 0.342 245 c C -1.437 172.851 174.090 0.330 0.000 1.121 245 c CA -0.585 55.920 56.329 0.293 0.000 1.306 245 c CB -0.126 42.613 42.510 0.381 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.751 124.130 120.300 0.132 0.000 2.429 246 Y HA 0.769 5.319 4.550 0.000 0.000 0.342 246 Y C -0.143 175.817 175.900 0.099 0.000 1.004 246 Y CA -0.046 58.127 58.100 0.123 0.000 1.075 246 Y CB 1.727 40.258 38.460 0.119 0.000 1.214 246 Y HN 0.624 nan 8.280 nan 0.000 0.455 247 S N 3.614 119.118 115.700 -0.326 0.000 2.543 247 S HA 0.899 5.369 4.470 0.000 0.000 0.273 247 S C -1.838 172.438 174.600 -0.539 0.000 1.152 247 S CA 0.015 58.085 58.200 -0.216 0.000 0.910 247 S CB 0.767 63.917 63.200 -0.083 0.000 1.105 247 S HN 1.277 nan 8.310 nan 0.000 0.465 248 A N 2.257 124.797 122.820 -0.466 0.000 2.604 248 A HA 0.980 5.300 4.320 0.000 0.000 0.295 248 A C -0.124 176.937 177.584 -0.871 0.000 1.067 248 A CA -0.129 51.470 52.037 -0.730 0.000 0.683 248 A CB 1.185 19.890 19.000 -0.492 0.000 1.281 248 A HN 1.581 nan 8.150 nan 0.000 0.407 249 G N -0.379 107.636 108.800 -1.309 0.000 2.606 249 G HA2 0.591 4.551 3.960 0.000 0.000 0.300 249 G HA3 0.591 4.551 3.960 0.000 0.000 0.300 249 G C -1.502 173.362 174.900 -0.060 0.000 1.360 249 G CA -0.595 44.100 45.100 -0.675 0.000 0.783 249 G HN 0.771 nan 8.290 nan 0.000 0.484 250 I N 0.622 121.409 120.570 0.363 0.000 2.437 250 I HA 0.675 4.845 4.170 0.000 0.000 0.298 250 I C 0.372 176.774 176.117 0.475 0.000 0.984 250 I CA -0.674 60.883 61.300 0.428 0.000 1.214 250 I CB 1.879 40.086 38.000 0.345 0.000 1.365 250 I HN 0.734 nan 8.210 nan 0.000 0.469 251 A N 4.698 127.781 122.820 0.438 0.000 2.572 251 A HA 0.680 5.000 4.320 0.000 0.000 0.295 251 A C -1.188 176.613 177.584 0.361 0.000 1.072 251 A CA -0.761 51.477 52.037 0.336 0.000 0.691 251 A CB 1.825 20.955 19.000 0.217 0.000 1.291 251 A HN 0.600 nan 8.150 nan 0.000 0.404 252 K N 1.393 121.940 120.400 0.246 0.000 2.248 252 K HA 0.682 5.002 4.320 0.000 0.000 0.281 252 K C -1.408 175.217 176.600 0.041 0.000 1.054 252 K CA 0.069 56.392 56.287 0.060 0.000 0.903 252 K CB 0.208 32.664 32.500 -0.074 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.843 124.114 121.223 0.078 0.000 2.346 253 L HA 0.513 4.853 4.340 0.000 0.000 0.274 253 L C -0.314 176.548 176.870 -0.014 0.000 1.007 253 L CA -1.193 53.635 54.840 -0.020 0.000 0.818 253 L CB 2.007 43.933 42.059 -0.222 0.000 1.284 253 L HN 0.653 nan 8.230 nan 0.000 0.424 254 E N 1.198 121.353 120.200 -0.075 0.000 2.214 254 E HA 0.134 4.484 4.350 0.000 0.000 0.274 254 E C -0.644 175.884 176.600 -0.120 0.000 0.977 254 E CA -0.567 55.781 56.400 -0.087 0.000 0.827 254 E CB 1.395 31.015 29.700 -0.135 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.241 122.388 120.200 -0.089 0.000 2.491 255 E HA 0.085 4.435 4.350 0.000 0.000 0.250 255 E C 0.224 176.739 176.600 -0.141 0.000 1.061 255 E CA 1.119 57.469 56.400 -0.082 0.000 0.942 255 E CB -0.329 29.348 29.700 -0.039 0.000 0.957 255 E HN 0.783 nan 8.360 nan 0.000 0.480 256 G N 4.296 113.017 108.800 -0.131 0.000 2.284 256 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 256 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 256 G C -0.132 174.684 174.900 -0.140 0.000 0.998 256 G CA -0.098 44.921 45.100 -0.135 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.389 121.694 120.400 -0.158 0.000 2.357 257 D HA 0.522 5.162 4.640 0.000 0.000 0.242 257 D C 0.479 176.699 176.300 -0.135 0.000 1.153 257 D CA 0.467 54.381 54.000 -0.143 0.000 0.918 257 D CB 0.812 41.522 40.800 -0.152 0.000 1.181 257 D HN 0.540 nan 8.370 nan 0.000 0.435 258 E N 0.210 120.347 120.200 -0.104 0.000 2.266 258 E HA 0.472 4.822 4.350 0.000 0.000 0.268 258 E C -0.657 175.909 176.600 -0.057 0.000 0.879 258 E CA -0.690 55.659 56.400 -0.086 0.000 0.762 258 E CB 2.093 31.761 29.700 -0.054 0.000 1.199 258 E HN 0.181 nan 8.360 nan 0.000 0.422 259 L N 2.717 123.915 121.223 -0.040 0.000 2.325 259 L HA 0.443 4.783 4.340 0.000 0.000 0.278 259 L C -0.308 176.685 176.870 0.205 0.000 1.023 259 L CA -0.642 54.233 54.840 0.058 0.000 0.811 259 L CB 1.397 43.464 42.059 0.012 0.000 1.249 259 L HN 0.559 nan 8.230 nan 0.000 0.431 260 Q N 3.117 123.042 119.800 0.208 0.000 2.379 260 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 260 Q C -1.568 174.385 176.000 -0.078 0.000 1.068 260 Q CA -0.876 55.036 55.803 0.182 0.000 0.816 260 Q CB 3.002 31.858 28.738 0.196 0.000 1.387 260 Q HN 0.598 nan 8.270 nan 0.000 0.413 261 L N 1.883 122.934 121.223 -0.286 0.000 2.280 261 L HA 0.878 5.218 4.340 0.000 0.000 0.287 261 L C -1.356 175.357 176.870 -0.262 0.000 1.023 261 L CA -0.512 54.056 54.840 -0.453 0.000 0.819 261 L CB 1.230 42.762 42.059 -0.878 0.000 1.212 261 L HN 0.922 nan 8.230 nan 0.000 0.420 262 A N 6.321 128.949 122.820 -0.319 0.000 2.355 262 A HA 0.707 5.027 4.320 0.000 0.000 0.317 262 A C -0.794 176.636 177.584 -0.257 0.000 1.094 262 A CA -0.582 51.095 52.037 -0.601 0.000 0.764 262 A CB 1.097 19.610 19.000 -0.810 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 3.977 124.404 120.570 -0.238 0.000 2.330 263 I HA 0.278 4.448 4.170 0.000 0.000 0.286 263 I C -1.936 174.219 176.117 0.063 0.000 1.025 263 I CA -1.955 59.348 61.300 0.004 0.000 1.197 263 I CB 1.920 39.955 38.000 0.058 0.000 1.358 263 I HN 0.436 nan 8.210 nan 0.000 0.467 264 P HA 0.136 nan 4.420 nan 0.000 0.235 264 P C -0.625 176.597 177.300 -0.130 0.000 1.765 264 P CA 0.084 63.169 63.100 -0.024 0.000 1.034 264 P CB -0.072 31.639 31.700 0.017 0.000 1.984 265 R N 0.862 121.306 120.500 -0.092 0.000 2.561 265 R HA 0.277 4.617 4.340 0.000 0.000 0.266 265 R C -0.453 175.822 176.300 -0.042 0.000 1.091 265 R CA -0.737 55.322 56.100 -0.069 0.000 0.927 265 R CB 1.763 32.042 30.300 -0.036 0.000 1.240 265 R HN 0.253 nan 8.270 nan 0.000 0.449 266 E N 2.135 122.311 120.200 -0.040 0.000 2.316 266 E HA 0.010 4.360 4.350 0.000 0.000 0.275 266 E C -0.049 176.554 176.600 0.005 0.000 1.029 266 E CA -0.100 56.292 56.400 -0.013 0.000 0.871 266 E CB 0.455 30.144 29.700 -0.018 0.000 1.022 266 E HN 0.387 nan 8.360 nan 0.000 0.418 267 N N 1.568 120.279 118.700 0.017 0.000 2.688 267 N HA -0.218 4.522 4.740 0.000 0.000 0.258 267 N C -1.163 174.357 175.510 0.017 0.000 1.016 267 N CA 0.552 53.611 53.050 0.016 0.000 0.747 267 N CB -0.565 37.929 38.487 0.012 0.000 0.895 267 N HN 0.557 nan 8.380 nan 0.000 0.543 268 A N 1.406 124.240 122.820 0.023 0.000 2.498 268 A HA 0.140 4.460 4.320 0.000 0.000 0.239 268 A C 0.675 178.279 177.584 0.034 0.000 1.068 268 A CA 0.208 52.271 52.037 0.044 0.000 0.766 268 A CB 0.398 19.442 19.000 0.073 0.000 1.003 268 A HN 0.340 nan 8.150 nan 0.000 0.497 269 Q N 1.699 121.532 119.800 0.056 0.000 2.503 269 Q HA 0.408 4.748 4.340 0.000 0.000 0.227 269 Q C -0.175 175.842 176.000 0.029 0.000 1.109 269 Q CA 0.183 56.006 55.803 0.034 0.000 0.922 269 Q CB 0.350 29.112 28.738 0.040 0.000 1.249 269 Q HN 0.723 nan 8.270 nan 0.000 0.530 270 I N -2.410 118.135 120.570 -0.040 0.000 3.170 270 I HA 0.688 4.858 4.170 0.000 0.000 0.312 270 I C -0.088 175.965 176.117 -0.107 0.000 1.085 270 I CA -1.143 60.081 61.300 -0.127 0.000 0.999 270 I CB 2.122 39.970 38.000 -0.254 0.000 1.233 270 I HN 0.111 nan 8.210 nan 0.000 0.467 271 S N 1.400 117.023 115.700 -0.128 0.000 2.525 271 S HA 0.571 5.042 4.470 0.000 0.000 0.290 271 S C 0.024 174.572 174.600 -0.086 0.000 1.152 271 S CA -0.787 57.367 58.200 -0.076 0.000 1.072 271 S CB 0.902 64.074 63.200 -0.047 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.193 124.382 121.223 -0.056 0.000 2.928 272 L HA 0.357 4.697 4.340 0.000 0.000 0.246 272 L C -0.367 176.506 176.870 0.006 0.000 1.239 272 L CA -0.258 54.551 54.840 -0.052 0.000 1.035 272 L CB 0.030 42.048 42.059 -0.068 0.000 1.360 272 L HN 0.523 nan 8.230 nan 0.000 0.529 273 D N 0.720 121.137 120.400 0.029 0.000 2.308 273 D HA 0.110 4.750 4.640 0.000 0.000 0.251 273 D C 1.252 177.627 176.300 0.125 0.000 1.127 273 D CA 0.114 54.154 54.000 0.066 0.000 0.876 273 D CB 2.266 43.103 40.800 0.061 0.000 1.176 273 D HN 0.170 nan 8.370 nan 0.000 0.446 274 G N 1.793 110.679 108.800 0.143 0.000 2.586 274 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 274 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 274 G C 0.832 175.886 174.900 0.257 0.000 1.128 274 G CA 0.308 45.536 45.100 0.213 0.000 0.774 274 G HN 0.503 nan 8.290 nan 0.000 0.543 275 D N -0.757 119.769 120.400 0.210 0.000 2.369 275 D HA 0.093 4.733 4.640 0.000 0.000 0.211 275 D C 1.435 177.937 176.300 0.337 0.000 1.077 275 D CA -0.081 54.044 54.000 0.209 0.000 0.842 275 D CB 0.414 41.285 40.800 0.118 0.000 0.947 275 D HN 0.170 nan 8.370 nan 0.000 0.509 276 V N -0.606 119.513 119.914 0.340 0.000 3.408 276 V HA 0.183 4.303 4.120 0.000 0.000 0.263 276 V C -0.245 175.926 176.094 0.127 0.000 1.503 276 V CA 0.752 63.207 62.300 0.258 0.000 1.046 276 V CB 0.979 32.877 31.823 0.126 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.029 117.689 114.554 0.177 0.000 2.963 277 T HA 0.602 4.952 4.350 0.000 0.000 0.328 277 T C -0.959 173.936 174.700 0.325 0.000 1.048 277 T CA -0.181 61.941 62.100 0.035 0.000 1.033 277 T CB 0.427 69.279 68.868 -0.026 0.000 1.010 277 T HN 0.327 nan 8.240 nan 0.000 0.469 278 F N 1.038 121.155 119.950 0.277 0.000 2.664 278 F HA 0.935 5.462 4.527 0.000 0.000 0.317 278 F C -1.703 174.093 175.800 -0.007 0.000 1.108 278 F CA -2.050 56.077 58.000 0.211 0.000 0.957 278 F CB 1.406 40.521 39.000 0.192 0.000 1.365 278 F HN 0.318 nan 8.300 nan 0.000 0.475 279 F N 0.671 120.395 119.950 -0.376 0.000 2.605 279 F HA 0.818 5.345 4.527 0.000 0.000 0.320 279 F C -0.783 174.589 175.800 -0.713 0.000 1.159 279 F CA -1.097 56.477 58.000 -0.709 0.000 0.999 279 F CB 1.797 40.047 39.000 -1.251 0.000 1.258 279 F HN 0.996 nan 8.300 nan 0.000 0.464 280 G N 2.465 110.505 108.800 -1.267 0.000 2.660 280 G HA2 0.837 4.797 3.960 0.000 0.000 0.290 280 G HA3 0.837 4.797 3.960 0.000 0.000 0.290 280 G C -2.385 171.813 174.900 -1.171 0.000 1.432 280 G CA -0.383 43.959 45.100 -1.264 0.000 0.807 280 G HN 1.161 nan 8.290 nan 0.000 0.485 281 A N -0.472 122.035 122.820 -0.522 0.000 2.475 281 A HA 0.835 5.155 4.320 0.000 0.000 0.301 281 A C -1.685 176.008 177.584 0.182 0.000 1.059 281 A CA -0.620 51.336 52.037 -0.136 0.000 0.710 281 A CB 2.083 20.948 19.000 -0.225 0.000 1.288 281 A HN 1.748 nan 8.150 nan 0.000 0.408 282 L N 0.964 122.420 121.223 0.388 0.000 2.385 282 L HA 0.644 4.984 4.340 0.000 0.000 0.273 282 L C -0.315 176.738 176.870 0.304 0.000 0.990 282 L CA -0.366 54.690 54.840 0.360 0.000 0.821 282 L CB 1.773 44.075 42.059 0.403 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.196 125.656 120.400 0.101 0.000 2.276 283 K HA 0.501 4.821 4.320 0.000 0.000 0.285 283 K C -0.990 175.501 176.600 -0.182 0.000 1.062 283 K CA -0.470 55.611 56.287 -0.342 0.000 0.918 283 K CB 0.558 32.775 32.500 -0.472 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.177 126.296 121.223 -0.172 0.000 2.436 284 L HA 0.219 4.559 4.340 0.000 0.000 0.265 284 L C 0.617 177.444 176.870 -0.073 0.000 1.168 284 L CA -0.645 54.160 54.840 -0.059 0.000 0.815 284 L CB 0.446 42.513 42.059 0.012 0.000 1.109 284 L HN 0.593 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.199 121.223 -0.041 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 285 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502