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_5 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 3.524 118.080 114.554 0.004 0.000 2.900 143 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 143 T C -0.703 174.003 174.700 0.010 0.000 1.044 143 T CA -0.529 61.577 62.100 0.009 0.000 0.995 143 T CB 2.412 71.291 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.370 122.180 119.800 0.018 0.000 2.390 144 Q HA 0.232 4.572 4.340 -0.000 0.000 0.249 144 Q C -0.712 175.321 176.000 0.056 0.000 0.996 144 Q CA -0.674 55.142 55.803 0.021 0.000 0.899 144 Q CB 0.617 29.369 28.738 0.024 0.000 1.216 144 Q HN 0.511 nan 8.270 nan 0.000 0.465 145 D N 1.738 122.169 120.400 0.051 0.000 2.362 145 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 145 D C -0.123 176.252 176.300 0.125 0.000 1.132 145 D CA 0.026 54.079 54.000 0.088 0.000 0.907 145 D CB 0.825 41.673 40.800 0.080 0.000 1.195 145 D HN 0.603 nan 8.370 nan 0.000 0.429 146 C N 0.008 119.390 119.300 0.136 0.000 3.302 146 C HA 0.768 5.228 4.460 -0.000 0.000 0.347 146 C C -1.215 173.722 174.990 -0.088 0.000 1.218 146 C CA -1.154 57.933 59.018 0.115 0.000 1.234 146 C CB 0.093 27.969 27.740 0.226 0.000 1.551 146 C HN 0.683 nan 8.230 nan 0.000 0.501 147 L N 1.381 122.452 121.223 -0.254 0.000 2.445 147 L HA 0.796 5.136 4.340 -0.000 0.000 0.262 147 L C -0.969 175.532 176.870 -0.616 0.000 0.974 147 L CA -0.068 54.453 54.840 -0.530 0.000 0.822 147 L CB 2.013 43.862 42.059 -0.349 0.000 1.339 147 L HN 1.037 nan 8.230 nan 0.000 0.409 148 Q N 3.741 123.063 119.800 -0.797 0.000 2.372 148 Q HA 0.695 5.035 4.340 -0.000 0.000 0.273 148 Q C -2.100 173.698 176.000 -0.337 0.000 1.078 148 Q CA -0.712 54.797 55.803 -0.489 0.000 0.806 148 Q CB 2.397 30.978 28.738 -0.262 0.000 1.332 148 Q HN 0.722 nan 8.270 nan 0.000 0.435 149 L N 4.401 125.450 121.223 -0.290 0.000 2.370 149 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 149 L C -0.439 176.473 176.870 0.070 0.000 1.002 149 L CA -1.061 53.682 54.840 -0.160 0.000 0.818 149 L CB 1.986 43.799 42.059 -0.411 0.000 1.325 149 L HN 0.670 nan 8.230 nan 0.000 0.418 150 I N -0.871 119.889 120.570 0.317 0.000 2.828 150 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 150 I C 0.021 176.476 176.117 0.563 0.000 1.101 150 I CA -1.009 60.572 61.300 0.467 0.000 1.031 150 I CB 2.067 40.246 38.000 0.299 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.518 125.610 122.820 0.452 0.000 2.540 151 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 151 A C -0.268 177.368 177.584 0.087 0.000 1.061 151 A CA 0.295 52.402 52.037 0.116 0.000 0.758 151 A CB -0.133 18.858 19.000 -0.015 0.000 0.991 151 A HN 0.809 nan 8.150 nan 0.000 0.502 152 D N 1.657 122.061 120.400 0.007 0.000 2.467 152 D HA 0.294 4.934 4.640 -0.000 0.000 0.220 152 D C 1.205 177.495 176.300 -0.016 0.000 1.103 152 D CA 0.324 54.336 54.000 0.019 0.000 0.886 152 D CB 0.336 41.150 40.800 0.022 0.000 1.025 152 D HN 0.378 nan 8.370 nan 0.000 0.514 153 S N 2.665 118.365 115.700 0.000 0.000 2.537 153 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 153 S C 1.132 175.726 174.600 -0.009 0.000 0.981 153 S CA 0.389 58.583 58.200 -0.009 0.000 0.948 153 S CB 0.005 63.208 63.200 0.005 0.000 0.759 153 S HN 0.467 nan 8.310 nan 0.000 0.531 154 E N 1.073 121.271 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.533 4.350 -0.000 0.000 0.193 154 E C -0.110 176.484 176.600 -0.011 0.000 1.049 154 E CA 0.274 56.673 56.400 -0.003 0.000 0.870 154 E CB 0.397 30.100 29.700 0.006 0.000 0.944 154 E HN 0.443 nan 8.360 nan 0.000 0.492 155 T N 2.168 116.709 114.554 -0.022 0.000 2.907 155 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 155 T C -2.574 172.100 174.700 -0.043 0.000 1.043 155 T CA -1.349 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.659 71.507 68.868 -0.034 0.000 1.084 155 T HN -0.064 nan 8.240 nan 0.000 0.483 156 P HA 0.272 nan 4.420 nan 0.000 0.284 156 P C -0.190 177.079 177.300 -0.052 0.000 1.258 156 P CA -0.476 62.600 63.100 -0.040 0.000 0.824 156 P CB 0.324 32.008 31.700 -0.026 0.000 1.038 157 T N -0.254 114.267 114.554 -0.056 0.000 2.946 157 T HA 0.185 4.535 4.350 -0.000 0.000 0.311 157 T C 0.697 175.384 174.700 -0.021 0.000 1.063 157 T CA -0.335 61.729 62.100 -0.060 0.000 1.139 157 T CB -0.277 68.559 68.868 -0.052 0.000 0.994 157 T HN 0.211 nan 8.240 nan 0.000 0.547 158 I N 2.899 123.470 120.570 0.001 0.000 2.371 158 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 158 I C 0.522 176.708 176.117 0.115 0.000 1.028 158 I CA -0.659 60.662 61.300 0.036 0.000 1.345 158 I CB 0.905 38.914 38.000 0.015 0.000 1.407 158 I HN 0.530 nan 8.210 nan 0.000 0.501 159 Q N 6.862 126.711 119.800 0.081 0.000 2.307 159 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 159 Q C -0.594 175.476 176.000 0.117 0.000 0.961 159 Q CA -0.371 55.499 55.803 0.111 0.000 0.882 159 Q CB 2.143 30.918 28.738 0.061 0.000 1.264 159 Q HN 0.516 nan 8.270 nan 0.000 0.446 160 K N 0.861 121.383 120.400 0.203 0.000 3.278 160 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 160 K C -0.295 176.430 176.600 0.208 0.000 1.107 160 K CA -0.264 56.127 56.287 0.174 0.000 0.923 160 K CB 1.031 33.625 32.500 0.157 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 1.002 109.882 108.800 0.133 0.000 3.106 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.352 161 G C 0.373 175.314 174.900 0.069 0.000 0.563 161 G CA 0.371 45.523 45.100 0.086 0.000 0.945 161 G HN 0.361 nan 8.290 nan 0.000 0.470 162 S N 0.213 115.890 115.700 -0.038 0.000 1.811 162 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 162 S C 0.805 175.208 174.600 -0.328 0.000 0.947 162 S CA 2.091 60.152 58.200 -0.231 0.000 1.485 162 S CB -1.248 61.727 63.200 -0.377 0.000 1.892 162 S HN 1.375 nan 8.310 nan 0.000 0.542 163 Y N 1.030 121.354 120.300 0.041 0.000 2.528 163 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 163 Y C 0.522 176.429 175.900 0.013 0.000 1.093 163 Y CA -0.605 57.483 58.100 -0.021 0.000 1.134 163 Y CB 1.709 40.151 38.460 -0.030 0.000 1.253 163 Y HN -0.001 nan 8.280 nan 0.000 0.478 164 T N 2.935 117.516 114.554 0.046 0.000 2.841 164 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 164 T C -1.288 173.322 174.700 -0.151 0.000 0.991 164 T CA -0.684 61.443 62.100 0.044 0.000 0.966 164 T CB 0.276 69.148 68.868 0.008 0.000 0.962 164 T HN 0.207 nan 8.240 nan 0.000 0.438 165 F N 1.571 121.494 119.950 -0.045 0.000 2.450 165 F HA 0.569 5.096 4.527 -0.000 0.000 0.332 165 F C 0.320 175.966 175.800 -0.257 0.000 1.093 165 F CA -1.152 56.777 58.000 -0.119 0.000 1.003 165 F CB 1.198 40.143 39.000 -0.092 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.637 124.363 119.914 -0.313 0.000 2.583 166 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 166 V C -1.997 173.577 176.094 -0.866 0.000 1.051 166 V CA -1.609 60.277 62.300 -0.691 0.000 1.010 166 V CB 0.968 32.069 31.823 -1.202 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.138 nan 4.420 nan 0.000 0.284 167 P C -0.911 176.163 177.300 -0.377 0.000 1.343 167 P CA -0.354 62.526 63.100 -0.367 0.000 0.826 167 P CB 0.238 31.824 31.700 -0.189 0.000 0.956 168 W N 4.067 125.391 121.300 0.039 0.000 2.251 168 W HA 0.455 5.115 4.660 -0.000 0.000 0.329 168 W C 0.126 176.665 176.519 0.033 0.000 1.234 168 W CA -0.790 56.583 57.345 0.047 0.000 1.228 168 W CB 0.812 30.315 29.460 0.072 0.000 1.135 168 W HN 0.206 nan 8.180 nan 0.000 0.576 169 L N 3.757 125.195 121.223 0.359 0.000 2.410 169 L HA 0.469 4.809 4.340 -0.000 0.000 0.270 169 L C -0.973 175.998 176.870 0.168 0.000 0.983 169 L CA -1.085 53.875 54.840 0.199 0.000 0.822 169 L CB 1.329 43.480 42.059 0.154 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.354 124.636 121.223 0.099 0.000 2.534 170 L HA 0.190 4.529 4.340 -0.000 0.000 0.271 170 L C 1.207 178.115 176.870 0.063 0.000 1.178 170 L CA 1.027 55.892 54.840 0.042 0.000 0.907 170 L CB 0.985 43.054 42.059 0.017 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.164 120.891 115.700 0.045 0.000 2.356 171 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 171 S C 0.050 174.791 174.600 0.235 0.000 1.036 171 S CA 0.725 59.005 58.200 0.134 0.000 0.965 171 S CB -0.056 63.236 63.200 0.153 0.000 0.864 171 S HN 0.688 nan 8.310 nan 0.000 0.471 172 F N -0.203 119.753 119.950 0.010 0.000 2.725 172 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 172 F C -1.391 174.409 175.800 0.000 0.000 1.121 172 F CA -1.203 56.802 58.000 0.007 0.000 0.978 172 F CB 0.871 39.877 39.000 0.009 0.000 1.274 172 F HN -0.056 nan 8.300 nan 0.000 0.440 173 K N 3.921 124.354 120.400 0.054 0.000 2.463 173 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 173 K C -1.679 175.016 176.600 0.158 0.000 0.942 173 K CA -0.761 55.494 56.287 -0.054 0.000 0.814 173 K CB 1.917 34.391 32.500 -0.044 0.000 1.122 173 K HN 1.016 nan 8.250 nan 0.000 0.425 174 R N 3.076 123.681 120.500 0.175 0.000 2.534 174 R HA 0.505 4.845 4.340 -0.000 0.000 0.301 174 R C -0.370 175.999 176.300 0.115 0.000 0.961 174 R CA 0.459 56.683 56.100 0.207 0.000 0.871 174 R CB 1.508 32.002 30.300 0.323 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.428 110.278 108.800 0.084 0.000 2.615 175 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 175 G C 0.047 174.974 174.900 0.046 0.000 1.339 175 G CA 0.011 45.147 45.100 0.060 0.000 0.884 175 G HN 0.757 nan 8.290 nan 0.000 0.559 176 S N -1.652 114.073 115.700 0.042 0.000 2.733 176 S HA 0.597 5.067 4.470 -0.000 0.000 0.247 176 S C 1.986 176.610 174.600 0.041 0.000 1.043 176 S CA 1.094 59.314 58.200 0.033 0.000 1.066 176 S CB 0.891 64.107 63.200 0.027 0.000 1.045 176 S HN 2.116 nan 8.310 nan 0.000 0.586 177 A N 1.495 124.356 122.820 0.069 0.000 2.016 177 A HA 0.489 4.808 4.320 -0.000 0.000 0.217 177 A C 0.720 178.362 177.584 0.098 0.000 1.162 177 A CA 0.541 52.647 52.037 0.116 0.000 0.662 177 A CB -0.234 18.880 19.000 0.189 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.822 120.430 121.223 0.048 0.000 2.354 178 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 178 L C -0.495 176.335 176.870 -0.067 0.000 1.005 178 L CA -0.517 54.300 54.840 -0.039 0.000 0.819 178 L CB 2.158 44.178 42.059 -0.064 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.727 120.869 120.200 -0.097 0.000 2.408 179 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 179 E C -1.592 174.947 176.600 -0.102 0.000 0.935 179 E CA -0.767 55.583 56.400 -0.083 0.000 0.775 179 E CB 2.974 32.641 29.700 -0.055 0.000 1.277 179 E HN 0.459 nan 8.360 nan 0.000 0.455 180 E N 2.330 122.483 120.200 -0.079 0.000 2.197 180 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 180 E C -1.252 175.328 176.600 -0.034 0.000 0.995 180 E CA -0.318 56.042 56.400 -0.065 0.000 0.808 180 E CB 1.155 30.829 29.700 -0.044 0.000 1.093 180 E HN 0.282 nan 8.360 nan 0.000 0.394 181 K N 4.358 124.744 120.400 -0.024 0.000 2.637 181 K HA 0.098 4.418 4.320 -0.000 0.000 0.248 181 K C -1.069 175.531 176.600 -0.000 0.000 0.971 181 K CA -0.275 56.002 56.287 -0.016 0.000 0.858 181 K CB 0.755 33.236 32.500 -0.031 0.000 1.170 181 K HN 0.662 nan 8.250 nan 0.000 0.443 182 E N 3.226 123.429 120.200 0.005 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.454 176.164 176.600 0.031 0.000 1.282 182 E CA 0.727 57.129 56.400 0.004 0.000 0.707 182 E CB -1.114 28.574 29.700 -0.021 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.683 118.069 118.700 0.086 0.000 2.741 183 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 183 N C -0.696 174.975 175.510 0.269 0.000 1.112 183 N CA 1.786 54.956 53.050 0.200 0.000 0.750 183 N CB -0.166 38.407 38.487 0.144 0.000 1.119 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.047 120.532 120.400 0.141 0.000 2.433 184 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 184 K C -0.274 176.330 176.600 0.007 0.000 1.015 184 K CA -0.689 55.672 56.287 0.123 0.000 0.860 184 K CB 1.674 34.215 32.500 0.068 0.000 1.359 184 K HN -0.008 nan 8.250 nan 0.000 0.452 185 I N 2.600 123.135 120.570 -0.057 0.000 2.315 185 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 185 I C -0.787 175.230 176.117 -0.166 0.000 1.006 185 I CA -0.840 60.341 61.300 -0.198 0.000 1.265 185 I CB 0.966 38.725 38.000 -0.401 0.000 1.387 185 I HN 0.257 nan 8.210 nan 0.000 0.475 186 L N 8.569 129.701 121.223 -0.151 0.000 2.282 186 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 186 L C -0.414 176.357 176.870 -0.164 0.000 1.033 186 L CA -0.268 54.491 54.840 -0.135 0.000 0.807 186 L CB 1.536 43.540 42.059 -0.091 0.000 1.209 186 L HN 0.262 nan 8.230 nan 0.000 0.423 187 V N 6.277 126.076 119.914 -0.191 0.000 2.530 187 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 187 V C 0.753 176.788 176.094 -0.098 0.000 1.048 187 V CA -0.403 61.776 62.300 -0.203 0.000 0.997 187 V CB 1.018 32.672 31.823 -0.282 0.000 0.987 187 V HN 0.776 nan 8.190 nan 0.000 0.477 188 K N 2.768 123.148 120.400 -0.034 0.000 2.402 188 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 188 K C 0.001 176.619 176.600 0.030 0.000 1.056 188 K CA 0.105 56.388 56.287 -0.007 0.000 1.069 188 K CB 1.177 33.676 32.500 -0.001 0.000 0.888 188 K HN 0.698 nan 8.250 nan 0.000 0.546 189 E N 0.917 121.166 120.200 0.082 0.000 2.287 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 189 E C -1.235 175.460 176.600 0.158 0.000 0.896 189 E CA -0.240 56.221 56.400 0.101 0.000 0.788 189 E CB 1.897 31.660 29.700 0.105 0.000 1.244 189 E HN -0.146 nan 8.360 nan 0.000 0.408 190 T N 1.548 116.153 114.554 0.085 0.000 2.940 190 T HA 0.466 4.816 4.350 -0.000 0.000 0.309 190 T C 0.337 175.084 174.700 0.079 0.000 1.056 190 T CA 0.504 62.652 62.100 0.079 0.000 1.137 190 T CB 0.820 69.698 68.868 0.017 0.000 0.976 190 T HN 0.720 nan 8.240 nan 0.000 0.547 191 G N 1.153 110.007 108.800 0.089 0.000 2.317 191 G HA2 0.362 4.322 3.960 -0.000 0.000 0.293 191 G HA3 0.362 4.322 3.960 -0.000 0.000 0.293 191 G C -2.236 172.583 174.900 -0.134 0.000 1.287 191 G CA -0.995 44.046 45.100 -0.098 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.156 120.096 120.300 -0.081 0.000 2.326 192 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 192 Y C -0.084 175.741 175.900 -0.126 0.000 1.023 192 Y CA -0.232 57.889 58.100 0.036 0.000 1.143 192 Y CB 1.308 39.784 38.460 0.027 0.000 1.183 192 Y HN 0.374 nan 8.280 nan 0.000 0.485 193 F N 2.736 122.836 119.950 0.250 0.000 2.579 193 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 193 F C -0.859 175.113 175.800 0.288 0.000 1.058 193 F CA -1.509 56.621 58.000 0.216 0.000 0.944 193 F CB 1.323 40.393 39.000 0.116 0.000 1.245 193 F HN 0.258 nan 8.300 nan 0.000 0.477 194 F N 3.988 124.136 119.950 0.330 0.000 2.361 194 F HA 0.670 5.197 4.527 -0.000 0.000 0.364 194 F C -0.910 175.061 175.800 0.286 0.000 1.117 194 F CA -1.011 57.142 58.000 0.254 0.000 1.071 194 F CB 0.212 39.323 39.000 0.185 0.000 1.188 194 F HN 0.238 nan 8.300 nan 0.000 0.464 195 I N 7.562 127.967 120.570 -0.275 0.000 2.460 195 I HA 0.387 4.556 4.170 -0.000 0.000 0.298 195 I C -1.089 174.744 176.117 -0.474 0.000 0.989 195 I CA -1.061 60.087 61.300 -0.255 0.000 1.173 195 I CB 1.444 39.448 38.000 0.006 0.000 1.338 195 I HN 0.604 nan 8.210 nan 0.000 0.456 196 Y N 2.662 122.733 120.300 -0.382 0.000 2.571 196 Y HA 0.917 5.467 4.550 -0.000 0.000 0.341 196 Y C -0.521 175.303 175.900 -0.126 0.000 1.076 196 Y CA -1.192 56.670 58.100 -0.397 0.000 1.029 196 Y CB 1.831 40.107 38.460 -0.306 0.000 1.308 196 Y HN 0.625 nan 8.280 nan 0.000 0.461 197 G N 1.703 110.367 108.800 -0.226 0.000 2.759 197 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 -2.576 172.120 174.900 -0.340 0.000 1.434 197 G CA -0.950 44.031 45.100 -0.198 0.000 0.980 197 G HN 0.888 nan 8.290 nan 0.000 0.531 198 Q N 0.741 120.210 119.800 -0.552 0.000 2.359 198 Q HA 0.733 5.073 4.340 -0.000 0.000 0.274 198 Q C -1.771 173.941 176.000 -0.480 0.000 1.074 198 Q CA -0.727 54.803 55.803 -0.454 0.000 0.810 198 Q CB 2.929 31.352 28.738 -0.525 0.000 1.342 198 Q HN 0.485 nan 8.270 nan 0.000 0.427 199 V N 3.360 123.103 119.914 -0.285 0.000 2.789 199 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 199 V C -1.201 174.683 176.094 -0.350 0.000 1.073 199 V CA -0.910 61.151 62.300 -0.397 0.000 0.921 199 V CB 1.853 33.303 31.823 -0.622 0.000 1.009 199 V HN 0.773 nan 8.190 nan 0.000 0.426 200 L N 4.960 125.969 121.223 -0.355 0.000 2.262 200 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 200 L C -1.076 175.598 176.870 -0.326 0.000 1.035 200 L CA -0.055 54.662 54.840 -0.205 0.000 0.820 200 L CB 0.335 42.349 42.059 -0.076 0.000 1.204 200 L HN 0.541 nan 8.230 nan 0.000 0.424 201 Y N 2.554 122.860 120.300 0.010 0.000 2.313 201 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 201 Y C 1.353 177.252 175.900 -0.001 0.000 1.071 201 Y CA -0.002 58.097 58.100 -0.002 0.000 1.169 201 Y CB 1.503 39.959 38.460 -0.006 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.337 112.289 114.554 0.119 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.374 174.369 174.700 0.071 0.000 1.008 202 T CA -0.554 61.589 62.100 0.073 0.000 0.929 202 T CB -0.154 68.733 68.868 0.032 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.254 121.716 120.400 0.103 0.000 2.255 203 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 203 D C 0.720 177.046 176.300 0.044 0.000 1.078 203 D CA -0.387 53.655 54.000 0.070 0.000 0.896 203 D CB 2.006 42.857 40.800 0.085 0.000 1.194 203 D HN 0.033 nan 8.370 nan 0.000 0.429 204 K N 0.633 121.054 120.400 0.034 0.000 2.365 204 K HA 0.049 4.368 4.320 -0.000 0.000 0.197 204 K C 0.334 176.955 176.600 0.035 0.000 1.042 204 K CA 0.228 56.534 56.287 0.031 0.000 0.987 204 K CB -0.027 32.491 32.500 0.030 0.000 0.779 204 K HN 0.344 nan 8.250 nan 0.000 0.484 205 T N 1.053 115.625 114.554 0.030 0.000 2.939 205 T HA -0.128 4.222 4.350 -0.000 0.000 0.312 205 T C 0.916 175.641 174.700 0.042 0.000 1.064 205 T CA 0.585 62.717 62.100 0.053 0.000 1.136 205 T CB 0.164 69.039 68.868 0.011 0.000 1.035 205 T HN 0.399 nan 8.240 nan 0.000 0.538 206 Y N 1.484 121.761 120.300 -0.039 0.000 2.298 206 Y HA 0.162 4.712 4.550 -0.000 0.000 0.287 206 Y C 0.628 176.494 175.900 -0.057 0.000 1.164 206 Y CA 0.542 58.618 58.100 -0.040 0.000 1.229 206 Y CB 0.061 38.500 38.460 -0.035 0.000 0.977 206 Y HN 0.607 nan 8.280 nan 0.000 0.538 207 A N 1.366 123.644 122.820 -0.904 0.000 2.465 207 A HA 0.653 4.972 4.320 -0.000 0.000 0.292 207 A C -0.951 176.294 177.584 -0.565 0.000 1.041 207 A CA -0.927 50.629 52.037 -0.801 0.000 0.718 207 A CB 1.079 19.397 19.000 -1.137 0.000 1.266 207 A HN 0.197 nan 8.150 nan 0.000 0.403 208 M N 0.929 120.226 119.600 -0.505 0.000 2.777 208 M HA 0.895 5.374 4.480 -0.000 0.000 0.307 208 M C 0.479 176.294 176.300 -0.808 0.000 1.228 208 M CA -0.095 54.799 55.300 -0.677 0.000 0.871 208 M CB 1.694 33.779 32.600 -0.858 0.000 1.721 208 M HN 1.638 nan 8.290 nan 0.000 0.487 209 G N 0.208 108.429 108.800 -0.966 0.000 2.337 209 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 209 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 209 G C -2.009 172.833 174.900 -0.098 0.000 1.335 209 G CA -0.784 43.999 45.100 -0.528 0.000 0.875 209 G HN 1.092 nan 8.290 nan 0.000 0.579 210 H N -2.100 116.973 119.070 0.005 0.000 2.960 210 H HA 0.838 5.394 4.556 -0.000 0.000 0.338 210 H C -0.959 174.349 175.328 -0.034 0.000 1.261 210 H CA -1.299 54.753 56.048 0.006 0.000 1.136 210 H CB 1.558 31.343 29.762 0.038 0.000 1.875 210 H HN 0.560 nan 8.280 nan 0.000 0.550 211 L N 1.410 122.674 121.223 0.068 0.000 2.362 211 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 211 L C -0.739 176.137 176.870 0.010 0.000 0.998 211 L CA -0.849 53.998 54.840 0.011 0.000 0.820 211 L CB 2.110 44.157 42.059 -0.020 0.000 1.270 211 L HN 0.525 nan 8.230 nan 0.000 0.415 212 I N 3.216 123.816 120.570 0.050 0.000 2.306 212 I HA 0.260 4.429 4.170 -0.000 0.000 0.288 212 I C -0.167 175.960 176.117 0.017 0.000 1.036 212 I CA -0.149 61.180 61.300 0.048 0.000 1.221 212 I CB 1.006 39.142 38.000 0.227 0.000 1.385 212 I HN 0.652 nan 8.210 nan 0.000 0.472 213 Q N 5.921 125.715 119.800 -0.010 0.000 2.248 213 Q HA 0.589 4.929 4.340 -0.000 0.000 0.263 213 Q C -0.443 175.549 176.000 -0.013 0.000 1.007 213 Q CA -0.975 54.809 55.803 -0.032 0.000 0.877 213 Q CB 2.800 31.509 28.738 -0.048 0.000 1.315 213 Q HN 0.477 nan 8.270 nan 0.000 0.454 214 R N 1.203 121.677 120.500 -0.043 0.000 2.437 214 R HA 0.307 4.647 4.340 -0.000 0.000 0.310 214 R C -1.158 175.115 176.300 -0.044 0.000 0.955 214 R CA -0.555 55.517 56.100 -0.046 0.000 0.851 214 R CB 0.889 31.149 30.300 -0.066 0.000 1.161 214 R HN 0.487 nan 8.270 nan 0.000 0.446 215 K N 4.455 124.829 120.400 -0.045 0.000 2.300 215 K HA 0.195 4.515 4.320 -0.000 0.000 0.264 215 K C -0.601 175.966 176.600 -0.056 0.000 1.083 215 K CA -0.466 55.795 56.287 -0.044 0.000 0.958 215 K CB 1.381 33.856 32.500 -0.041 0.000 1.318 215 K HN 0.387 nan 8.250 nan 0.000 0.448 216 K N 1.189 121.562 120.400 -0.045 0.000 2.489 216 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 216 K C 1.024 177.589 176.600 -0.059 0.000 1.000 216 K CA -0.194 56.065 56.287 -0.046 0.000 1.012 216 K CB 1.020 33.515 32.500 -0.007 0.000 0.903 216 K HN 0.252 nan 8.250 nan 0.000 0.485 217 V N 3.682 123.532 119.914 -0.106 0.000 2.878 217 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 217 V C 0.093 176.182 176.094 -0.009 0.000 1.075 217 V CA 0.947 63.179 62.300 -0.112 0.000 1.096 217 V CB -0.182 31.506 31.823 -0.224 0.000 0.724 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 H N -0.502 118.516 119.070 -0.087 0.000 2.504 218 H HA 0.622 5.178 4.556 -0.000 0.000 0.322 218 H C -0.991 174.211 175.328 -0.209 0.000 1.055 218 H CA -0.770 55.175 56.048 -0.173 0.000 1.231 218 H CB 1.690 31.412 29.762 -0.066 0.000 1.417 218 H HN 0.168 nan 8.280 nan 0.000 0.472 219 V N 4.886 124.631 119.914 -0.283 0.000 2.638 219 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 219 V C -0.847 174.957 176.094 -0.484 0.000 1.052 219 V CA -0.824 61.340 62.300 -0.226 0.000 0.885 219 V CB 1.430 33.188 31.823 -0.108 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.902 121.857 119.950 0.010 0.000 2.508 220 F HA 0.781 5.308 4.527 -0.000 0.000 0.325 220 F C 1.190 176.990 175.800 -0.001 0.000 1.090 220 F CA 0.418 58.417 58.000 -0.003 0.000 0.945 220 F CB 1.822 40.818 39.000 -0.006 0.000 1.156 220 F HN 0.840 nan 8.300 nan 0.000 0.463 221 G N 2.319 111.218 108.800 0.165 0.000 2.684 221 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.332 221 G C 0.571 175.509 174.900 0.063 0.000 1.306 221 G CA 0.810 45.968 45.100 0.096 0.000 1.002 221 G HN 0.893 nan 8.290 nan 0.000 0.545 222 D N 1.620 122.054 120.400 0.057 0.000 2.352 222 D HA 0.161 4.801 4.640 -0.000 0.000 0.236 222 D C 0.721 177.047 176.300 0.044 0.000 1.148 222 D CA 0.484 54.508 54.000 0.040 0.000 0.844 222 D CB -0.304 40.515 40.800 0.031 0.000 0.933 222 D HN 0.672 nan 8.370 nan 0.000 0.507 223 E N 0.177 120.415 120.200 0.063 0.000 2.418 223 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 223 E C -0.104 176.519 176.600 0.037 0.000 1.070 223 E CA -0.217 56.221 56.400 0.064 0.000 0.931 223 E CB 1.080 30.843 29.700 0.105 0.000 0.954 223 E HN 0.265 nan 8.360 nan 0.000 0.439 224 L N 2.062 123.303 121.223 0.030 0.000 2.289 224 L HA 0.066 4.406 4.340 -0.000 0.000 0.285 224 L C 1.453 178.329 176.870 0.010 0.000 1.049 224 L CA -0.196 54.653 54.840 0.016 0.000 0.804 224 L CB 1.412 43.479 42.059 0.013 0.000 1.195 224 L HN 0.614 nan 8.230 nan 0.000 0.428 225 S N 2.799 118.499 115.700 0.000 0.000 2.453 225 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 225 S C 0.321 174.912 174.600 -0.015 0.000 1.005 225 S CA 0.199 58.394 58.200 -0.009 0.000 0.949 225 S CB -0.076 63.113 63.200 -0.017 0.000 0.774 225 S HN 0.399 nan 8.310 nan 0.000 0.510 226 L N 2.157 123.372 121.223 -0.014 0.000 2.305 226 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 226 L C -1.139 175.716 176.870 -0.025 0.000 1.013 226 L CA -0.561 54.266 54.840 -0.022 0.000 0.819 226 L CB 1.806 43.851 42.059 -0.024 0.000 1.227 226 L HN 0.016 nan 8.230 nan 0.000 0.417 227 V N 3.406 123.297 119.914 -0.038 0.000 2.555 227 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 227 V C -0.032 176.016 176.094 -0.076 0.000 1.038 227 V CA -0.607 61.663 62.300 -0.051 0.000 0.887 227 V CB 2.122 33.912 31.823 -0.055 0.000 0.991 227 V HN 0.764 nan 8.190 nan 0.000 0.434 228 T N 6.154 120.659 114.554 -0.081 0.000 2.727 228 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 228 T C 1.185 175.770 174.700 -0.191 0.000 0.942 228 T CA -0.187 61.853 62.100 -0.101 0.000 0.997 228 T CB 0.769 69.600 68.868 -0.062 0.000 0.917 228 T HN 0.420 nan 8.240 nan 0.000 0.487 229 L N 2.357 123.397 121.223 -0.304 0.000 2.068 229 L HA 0.267 4.607 4.340 -0.000 0.000 0.204 229 L C -0.138 176.130 176.870 -1.002 0.000 1.076 229 L CA 1.135 55.532 54.840 -0.738 0.000 0.753 229 L CB 0.033 41.530 42.059 -0.936 0.000 0.910 229 L HN 0.531 nan 8.230 nan 0.000 0.439 230 F N -1.062 118.880 119.950 -0.013 0.000 2.619 230 F HA 0.500 5.027 4.527 -0.000 0.000 0.308 230 F C -0.282 175.485 175.800 -0.054 0.000 1.097 230 F CA -1.038 56.946 58.000 -0.025 0.000 0.953 230 F CB 1.468 40.451 39.000 -0.027 0.000 1.287 230 F HN -0.153 nan 8.300 nan 0.000 0.446 231 R N 0.863 121.425 120.500 0.103 0.000 2.574 231 R HA 0.807 5.147 4.340 -0.000 0.000 0.288 231 R C -2.002 174.234 176.300 -0.108 0.000 1.004 231 R CA -0.519 55.558 56.100 -0.038 0.000 0.895 231 R CB 1.421 31.692 30.300 -0.049 0.000 1.191 231 R HN 0.803 nan 8.270 nan 0.000 0.444 232 c N 4.666 123.086 118.600 -0.300 0.000 2.358 232 c HA 0.795 5.365 4.570 -0.000 0.000 0.342 232 c C -0.106 173.810 174.090 -0.291 0.000 1.234 232 c CA -0.514 55.632 56.329 -0.305 0.000 1.969 232 c CB 0.380 42.587 42.510 -0.506 0.000 2.346 232 c HN 0.910 nan 8.230 nan 0.000 0.525 233 I N 4.975 125.431 120.570 -0.190 0.000 2.680 233 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 233 I C -1.754 174.262 176.117 -0.170 0.000 1.244 233 I CA -0.146 61.025 61.300 -0.215 0.000 1.042 233 I CB 1.767 39.654 38.000 -0.188 0.000 1.277 233 I HN 0.575 nan 8.210 nan 0.000 0.423 234 Q N 5.600 125.267 119.800 -0.222 0.000 2.347 234 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 234 Q C -1.271 174.614 176.000 -0.191 0.000 1.064 234 Q CA -0.863 54.847 55.803 -0.155 0.000 0.800 234 Q CB 2.647 31.333 28.738 -0.088 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.303 120.926 118.700 -0.128 0.000 2.520 235 N HA 0.280 5.020 4.740 -0.000 0.000 0.273 235 N C -0.332 175.131 175.510 -0.078 0.000 1.155 235 N CA 0.208 53.187 53.050 -0.119 0.000 0.967 235 N CB 0.707 39.164 38.487 -0.050 0.000 1.092 235 N HN 0.390 nan 8.380 nan 0.000 0.457 236 M N 2.449 122.005 119.600 -0.074 0.000 2.578 236 M HA 0.502 4.981 4.480 -0.000 0.000 0.321 236 M C -1.954 174.350 176.300 0.006 0.000 1.182 236 M CA -2.005 53.279 55.300 -0.028 0.000 0.965 236 M CB 1.067 33.645 32.600 -0.035 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.360 nan 4.420 nan 0.000 0.297 237 P C -0.425 176.891 177.300 0.027 0.000 1.307 237 P CA -0.228 62.886 63.100 0.023 0.000 0.773 237 P CB 1.317 33.030 31.700 0.022 0.000 1.265 238 E N -1.257 118.959 120.200 0.026 0.000 2.472 238 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 238 E C -0.180 176.433 176.600 0.021 0.000 1.033 238 E CA 0.384 56.799 56.400 0.025 0.000 0.886 238 E CB 0.272 29.986 29.700 0.023 0.000 0.944 238 E HN 0.514 nan 8.360 nan 0.000 0.492 239 T N -1.120 113.447 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 239 T C 0.063 174.775 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.183 70.061 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.585 121.821 121.223 0.021 0.000 3.664 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.560 240 L C -2.436 174.451 176.870 0.028 0.000 1.285 240 L CA -0.592 54.262 54.840 0.023 0.000 0.864 240 L CB -1.496 40.575 42.059 0.021 0.000 1.512 240 L HN 0.520 nan 8.230 nan 0.000 0.853 241 P HA 0.222 nan 4.420 nan 0.000 0.271 241 P C -0.435 176.895 177.300 0.050 0.000 1.233 241 P CA 0.170 63.295 63.100 0.041 0.000 0.764 241 P CB 0.579 32.306 31.700 0.045 0.000 0.825 242 N N 2.283 121.016 118.700 0.055 0.000 2.751 242 N HA 0.214 4.954 4.740 -0.000 0.000 0.234 242 N C -1.330 174.224 175.510 0.072 0.000 1.403 242 N CA -0.473 52.612 53.050 0.060 0.000 0.747 242 N CB 0.263 38.776 38.487 0.044 0.000 1.326 242 N HN 0.191 nan 8.380 nan 0.000 0.532 243 N N 0.477 119.241 118.700 0.107 0.000 2.354 243 N HA 0.366 5.106 4.740 -0.000 0.000 0.287 243 N C -0.655 174.961 175.510 0.177 0.000 1.016 243 N CA -0.369 52.753 53.050 0.121 0.000 0.871 243 N CB 1.735 40.285 38.487 0.104 0.000 1.299 243 N HN 0.415 nan 8.380 nan 0.000 0.482 244 S N 0.263 116.048 115.700 0.142 0.000 2.672 244 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 244 S C -0.199 174.525 174.600 0.207 0.000 1.207 244 S CA -0.563 57.725 58.200 0.147 0.000 1.002 244 S CB 1.447 64.714 63.200 0.113 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.358 121.109 118.600 0.251 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.461 172.820 174.090 0.318 0.000 1.121 245 c CA -0.576 55.923 56.329 0.283 0.000 1.306 245 c CB -0.099 42.629 42.510 0.363 0.000 1.897 245 c HN 0.909 nan 8.230 nan 0.000 0.446 246 Y N 3.729 124.104 120.300 0.124 0.000 2.429 246 Y HA 0.775 5.325 4.550 -0.000 0.000 0.342 246 Y C -0.161 175.793 175.900 0.090 0.000 1.004 246 Y CA -0.073 58.098 58.100 0.117 0.000 1.075 246 Y CB 1.754 40.283 38.460 0.115 0.000 1.214 246 Y HN 0.624 nan 8.280 nan 0.000 0.455 247 S N 3.552 119.075 115.700 -0.295 0.000 2.535 247 S HA 0.909 5.378 4.470 -0.000 0.000 0.272 247 S C -1.839 172.460 174.600 -0.502 0.000 1.149 247 S CA 0.035 58.120 58.200 -0.192 0.000 0.888 247 S CB 0.834 63.983 63.200 -0.084 0.000 1.110 247 S HN 1.307 nan 8.310 nan 0.000 0.463 248 A N 2.099 124.655 122.820 -0.440 0.000 2.604 248 A HA 0.972 5.291 4.320 -0.000 0.000 0.295 248 A C -0.148 176.913 177.584 -0.872 0.000 1.067 248 A CA -0.118 51.497 52.037 -0.704 0.000 0.683 248 A CB 1.103 19.834 19.000 -0.448 0.000 1.281 248 A HN 1.619 nan 8.150 nan 0.000 0.407 249 G N -0.415 107.610 108.800 -1.291 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 -1.509 173.364 174.900 -0.045 0.000 1.360 249 G CA -0.589 44.100 45.100 -0.684 0.000 0.783 249 G HN 0.783 nan 8.290 nan 0.000 0.484 250 I N 0.615 121.407 120.570 0.369 0.000 2.437 250 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 250 I C 0.368 176.772 176.117 0.477 0.000 0.984 250 I CA -0.684 60.875 61.300 0.432 0.000 1.214 250 I CB 1.875 40.086 38.000 0.351 0.000 1.365 250 I HN 0.740 nan 8.210 nan 0.000 0.469 251 A N 4.668 127.749 122.820 0.435 0.000 2.572 251 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 251 A C -1.184 176.610 177.584 0.349 0.000 1.072 251 A CA -0.760 51.473 52.037 0.327 0.000 0.691 251 A CB 1.821 20.943 19.000 0.203 0.000 1.291 251 A HN 0.604 nan 8.150 nan 0.000 0.404 252 K N 1.510 122.052 120.400 0.235 0.000 2.248 252 K HA 0.680 5.000 4.320 -0.000 0.000 0.281 252 K C -1.399 175.222 176.600 0.034 0.000 1.054 252 K CA 0.061 56.377 56.287 0.048 0.000 0.903 252 K CB 0.216 32.663 32.500 -0.089 0.000 1.077 252 K HN 0.559 nan 8.250 nan 0.000 0.474 253 L N 2.903 124.170 121.223 0.074 0.000 2.346 253 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 253 L C -0.299 176.564 176.870 -0.013 0.000 1.007 253 L CA -1.185 53.642 54.840 -0.022 0.000 0.818 253 L CB 1.982 43.909 42.059 -0.220 0.000 1.284 253 L HN 0.658 nan 8.230 nan 0.000 0.424 254 E N 1.279 121.435 120.200 -0.072 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.628 175.902 176.600 -0.118 0.000 0.977 254 E CA -0.564 55.786 56.400 -0.084 0.000 0.827 254 E CB 1.389 31.014 29.700 -0.126 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.291 122.439 120.200 -0.087 0.000 2.491 255 E HA 0.083 4.433 4.350 -0.000 0.000 0.250 255 E C 0.234 176.749 176.600 -0.142 0.000 1.061 255 E CA 1.126 57.477 56.400 -0.082 0.000 0.942 255 E CB -0.328 29.349 29.700 -0.040 0.000 0.957 255 E HN 0.785 nan 8.360 nan 0.000 0.480 256 G N 4.268 112.988 108.800 -0.132 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 -0.118 174.697 174.900 -0.142 0.000 0.998 256 G CA -0.091 44.926 45.100 -0.137 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.325 121.629 120.400 -0.159 0.000 2.360 257 D HA 0.529 5.169 4.640 -0.000 0.000 0.242 257 D C 0.482 176.701 176.300 -0.135 0.000 1.184 257 D CA 0.439 54.353 54.000 -0.143 0.000 0.930 257 D CB 0.807 41.517 40.800 -0.151 0.000 1.161 257 D HN 0.536 nan 8.370 nan 0.000 0.447 258 E N 0.133 120.270 120.200 -0.106 0.000 2.293 258 E HA 0.470 4.820 4.350 -0.000 0.000 0.270 258 E C -0.669 175.895 176.600 -0.061 0.000 0.879 258 E CA -0.683 55.664 56.400 -0.089 0.000 0.756 258 E CB 2.098 31.764 29.700 -0.057 0.000 1.208 258 E HN 0.178 nan 8.360 nan 0.000 0.428 259 L N 2.706 123.901 121.223 -0.047 0.000 2.325 259 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 259 L C -0.299 176.690 176.870 0.198 0.000 1.023 259 L CA -0.636 54.234 54.840 0.050 0.000 0.811 259 L CB 1.374 43.434 42.059 0.000 0.000 1.249 259 L HN 0.557 nan 8.230 nan 0.000 0.431 260 Q N 3.127 123.051 119.800 0.208 0.000 2.379 260 Q HA 0.627 4.966 4.340 -0.000 0.000 0.278 260 Q C -1.559 174.404 176.000 -0.061 0.000 1.068 260 Q CA -0.873 55.044 55.803 0.189 0.000 0.816 260 Q CB 2.995 31.852 28.738 0.198 0.000 1.387 260 Q HN 0.602 nan 8.270 nan 0.000 0.413 261 L N 1.932 122.997 121.223 -0.264 0.000 2.298 261 L HA 0.868 5.208 4.340 -0.000 0.000 0.284 261 L C -1.350 175.371 176.870 -0.249 0.000 1.013 261 L CA -0.516 54.063 54.840 -0.435 0.000 0.824 261 L CB 1.203 42.755 42.059 -0.845 0.000 1.221 261 L HN 0.919 nan 8.230 nan 0.000 0.418 262 A N 6.372 129.007 122.820 -0.308 0.000 2.342 262 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 262 A C -0.732 176.699 177.584 -0.256 0.000 1.125 262 A CA -0.576 51.106 52.037 -0.592 0.000 0.785 262 A CB 1.007 19.541 19.000 -0.777 0.000 1.221 262 A HN 0.719 nan 8.150 nan 0.000 0.463 263 I N 4.204 124.630 120.570 -0.240 0.000 2.306 263 I HA 0.269 4.438 4.170 -0.000 0.000 0.288 263 I C -1.890 174.257 176.117 0.050 0.000 1.036 263 I CA -1.933 59.366 61.300 -0.002 0.000 1.221 263 I CB 1.832 39.861 38.000 0.047 0.000 1.385 263 I HN 0.443 nan 8.210 nan 0.000 0.472 264 P HA 0.121 nan 4.420 nan 0.000 0.231 264 P C -0.614 176.599 177.300 -0.145 0.000 1.756 264 P CA 0.115 63.185 63.100 -0.050 0.000 0.990 264 P CB -0.098 31.600 31.700 -0.003 0.000 1.973 265 R N 0.766 121.204 120.500 -0.103 0.000 2.561 265 R HA 0.285 4.625 4.340 -0.000 0.000 0.266 265 R C -0.431 175.841 176.300 -0.047 0.000 1.091 265 R CA -0.751 55.303 56.100 -0.077 0.000 0.927 265 R CB 1.770 32.044 30.300 -0.043 0.000 1.240 265 R HN 0.238 nan 8.270 nan 0.000 0.449 266 E N 2.140 122.314 120.200 -0.044 0.000 2.344 266 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 266 E C -0.038 176.563 176.600 0.002 0.000 1.021 266 E CA -0.074 56.316 56.400 -0.016 0.000 0.887 266 E CB 0.442 30.130 29.700 -0.019 0.000 0.997 266 E HN 0.392 nan 8.360 nan 0.000 0.429 267 N N 1.528 120.237 118.700 0.015 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.151 174.368 175.510 0.014 0.000 1.016 267 N CA 0.544 53.603 53.050 0.014 0.000 0.747 267 N CB -0.577 37.916 38.487 0.010 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.337 124.169 122.820 0.020 0.000 2.498 268 A HA 0.132 4.451 4.320 -0.000 0.000 0.239 268 A C 0.676 178.278 177.584 0.030 0.000 1.068 268 A CA 0.240 52.301 52.037 0.040 0.000 0.766 268 A CB 0.392 19.433 19.000 0.068 0.000 1.003 268 A HN 0.337 nan 8.150 nan 0.000 0.497 269 Q N 1.665 121.497 119.800 0.052 0.000 2.456 269 Q HA 0.418 4.758 4.340 -0.000 0.000 0.234 269 Q C -0.182 175.833 176.000 0.024 0.000 1.061 269 Q CA 0.174 55.996 55.803 0.031 0.000 0.896 269 Q CB 0.404 29.164 28.738 0.037 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.379 118.164 120.570 -0.044 0.000 3.170 270 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 270 I C -0.098 175.954 176.117 -0.108 0.000 1.085 270 I CA -1.147 60.075 61.300 -0.130 0.000 0.999 270 I CB 2.125 39.971 38.000 -0.256 0.000 1.233 270 I HN 0.120 nan 8.210 nan 0.000 0.467 271 S N 1.345 116.968 115.700 -0.128 0.000 2.525 271 S HA 0.572 5.042 4.470 -0.000 0.000 0.290 271 S C 0.021 174.569 174.600 -0.086 0.000 1.152 271 S CA -0.785 57.369 58.200 -0.077 0.000 1.072 271 S CB 0.899 64.070 63.200 -0.048 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.210 124.399 121.223 -0.056 0.000 2.928 272 L HA 0.357 4.697 4.340 -0.000 0.000 0.246 272 L C -0.351 176.522 176.870 0.006 0.000 1.239 272 L CA -0.258 54.551 54.840 -0.052 0.000 1.035 272 L CB 0.021 42.039 42.059 -0.068 0.000 1.360 272 L HN 0.525 nan 8.230 nan 0.000 0.529 273 D N 0.713 121.130 120.400 0.029 0.000 2.308 273 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 273 D C 1.246 177.620 176.300 0.124 0.000 1.127 273 D CA 0.112 54.151 54.000 0.066 0.000 0.876 273 D CB 2.267 43.104 40.800 0.061 0.000 1.176 273 D HN 0.171 nan 8.370 nan 0.000 0.446 274 G N 1.761 110.647 108.800 0.143 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 0.825 175.878 174.900 0.255 0.000 1.128 274 G CA 0.299 45.525 45.100 0.211 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.796 119.730 120.400 0.211 0.000 2.369 275 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 275 D C 1.426 177.930 176.300 0.340 0.000 1.077 275 D CA -0.089 54.038 54.000 0.211 0.000 0.842 275 D CB 0.407 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 -0.591 119.526 119.914 0.339 0.000 3.408 276 V HA 0.185 4.305 4.120 -0.000 0.000 0.263 276 V C -0.252 175.917 176.094 0.125 0.000 1.503 276 V CA 0.750 63.203 62.300 0.256 0.000 1.046 276 V CB 0.984 32.882 31.823 0.125 0.000 0.851 276 V HN 0.127 nan 8.190 nan 0.000 0.435 277 T N 3.008 117.668 114.554 0.176 0.000 2.963 277 T HA 0.608 4.958 4.350 -0.000 0.000 0.328 277 T C -0.963 173.929 174.700 0.321 0.000 1.048 277 T CA -0.182 61.941 62.100 0.038 0.000 1.033 277 T CB 0.466 69.323 68.868 -0.019 0.000 1.010 277 T HN 0.326 nan 8.240 nan 0.000 0.469 278 F N 1.057 121.168 119.950 0.268 0.000 2.664 278 F HA 0.933 5.460 4.527 -0.000 0.000 0.317 278 F C -1.744 174.040 175.800 -0.025 0.000 1.108 278 F CA -2.041 56.078 58.000 0.200 0.000 0.957 278 F CB 1.399 40.508 39.000 0.182 0.000 1.365 278 F HN 0.323 nan 8.300 nan 0.000 0.475 279 F N 0.658 120.379 119.950 -0.382 0.000 2.605 279 F HA 0.814 5.341 4.527 -0.000 0.000 0.320 279 F C -0.781 174.588 175.800 -0.719 0.000 1.159 279 F CA -1.088 56.484 58.000 -0.712 0.000 0.999 279 F CB 1.786 40.039 39.000 -1.245 0.000 1.258 279 F HN 0.999 nan 8.300 nan 0.000 0.464 280 G N 2.463 110.524 108.800 -1.232 0.000 2.660 280 G HA2 0.842 4.802 3.960 -0.000 0.000 0.290 280 G HA3 0.842 4.802 3.960 -0.000 0.000 0.290 280 G C -2.380 171.848 174.900 -1.120 0.000 1.432 280 G CA -0.373 43.995 45.100 -1.221 0.000 0.807 280 G HN 1.160 nan 8.290 nan 0.000 0.485 281 A N -0.507 122.014 122.820 -0.500 0.000 2.475 281 A HA 0.844 5.163 4.320 -0.000 0.000 0.301 281 A C -1.698 175.998 177.584 0.186 0.000 1.059 281 A CA -0.626 51.335 52.037 -0.127 0.000 0.710 281 A CB 2.100 20.965 19.000 -0.225 0.000 1.288 281 A HN 1.763 nan 8.150 nan 0.000 0.408 282 L N 0.858 122.316 121.223 0.392 0.000 2.385 282 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 282 L C -0.323 176.736 176.870 0.315 0.000 0.990 282 L CA -0.368 54.691 54.840 0.364 0.000 0.821 282 L CB 1.800 44.103 42.059 0.407 0.000 1.279 282 L HN 0.700 nan 8.230 nan 0.000 0.412 283 K N 5.184 125.651 120.400 0.111 0.000 2.276 283 K HA 0.499 4.819 4.320 -0.000 0.000 0.285 283 K C -0.986 175.505 176.600 -0.181 0.000 1.062 283 K CA -0.477 55.607 56.287 -0.339 0.000 0.918 283 K CB 0.551 32.767 32.500 -0.474 0.000 1.055 283 K HN 0.747 nan 8.250 nan 0.000 0.477 284 L N 5.153 126.274 121.223 -0.170 0.000 2.436 284 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 284 L C 0.627 177.454 176.870 -0.072 0.000 1.168 284 L CA -0.627 54.179 54.840 -0.056 0.000 0.815 284 L CB 0.424 42.492 42.059 0.016 0.000 1.109 284 L HN 0.591 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.200 121.223 -0.039 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