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 1ry7_1_B DATA FIRST_RESID 150 DATA SEQUENCE APYWTRPERM DKKLLAVPAA NTVRFRCPAA GNPTPSISWL KNGREFRGEH DATA SEQUENCE RIGGIKLRHQ QWSLVMESVV PSDRGNYTCV VENKFGSIRQ TYTLDVLERS DATA SEQUENCE PHRPILQAGL PANQTAVLGS DVEFHCKVYS DAQPHIQWLK HVEVNGSKVG DATA SEQUENCE PDGTPYVTVL KTAGANTTDK ELEVLSLHNV TFEDAGEYTC LAGNSIGFSH DATA SEQUENCE HSAWLVVLPA EEE 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 150 A HA 0.000 nan 4.320 nan 0.000 0.244 150 A C 0.000 177.622 177.584 0.064 0.000 1.274 150 A CA 0.000 52.097 52.037 0.100 0.000 0.836 150 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 151 P HA 0.701 nan 4.420 nan 0.000 0.281 151 P C -1.402 175.873 177.300 -0.042 0.000 1.249 151 P CA -0.032 63.070 63.100 0.004 0.000 0.810 151 P CB 0.853 32.473 31.700 -0.133 0.000 1.008 152 Y N -2.764 117.278 120.300 -0.430 0.000 2.552 152 Y HA 0.477 4.941 4.550 -0.143 0.000 0.337 152 Y C -1.474 174.166 175.900 -0.433 0.000 1.094 152 Y CA -2.295 55.523 58.100 -0.471 0.000 1.028 152 Y CB 0.216 38.532 38.460 -0.240 0.000 1.321 152 Y HN 0.325 nan 8.280 nan 0.000 0.456 153 W N 3.369 124.573 121.300 -0.160 0.000 2.666 153 W HA 0.311 5.064 4.660 0.156 0.000 0.365 153 W C 1.321 177.674 176.519 -0.276 0.000 1.224 153 W CA 0.207 57.404 57.345 -0.246 0.000 1.515 153 W CB 0.969 30.361 29.460 -0.113 0.000 1.562 153 W HN 0.891 nan 8.180 nan 0.000 0.455 154 T N 0.026 114.438 114.554 -0.236 0.000 2.897 154 T HA -0.183 4.203 4.350 0.060 0.000 0.271 154 T C 0.906 175.579 174.700 -0.044 0.000 1.084 154 T CA 0.874 62.839 62.100 -0.225 0.000 1.123 154 T CB -0.050 68.637 68.868 -0.303 0.000 0.865 154 T HN 0.398 nan 8.240 nan 0.000 0.496 155 R N 1.428 121.932 120.500 0.006 0.000 2.585 155 R HA 0.276 4.652 4.340 0.060 0.000 0.278 155 R C -2.101 174.220 176.300 0.034 0.000 1.663 155 R CA -1.725 54.387 56.100 0.020 0.000 1.592 155 R CB 1.633 31.934 30.300 0.002 0.000 1.200 155 R HN 0.282 nan 8.270 nan 0.000 0.611 156 P HA -0.207 nan 4.420 nan 0.000 0.213 156 P C 1.038 178.347 177.300 0.015 0.000 1.169 156 P CA 1.270 64.407 63.100 0.063 0.000 0.885 156 P CB 0.275 32.056 31.700 0.135 0.000 0.779 157 E N 1.282 121.499 120.200 0.028 0.000 2.136 157 E HA -0.241 4.145 4.350 0.060 0.000 0.208 157 E C 1.443 178.045 176.600 0.003 0.000 1.035 157 E CA 2.022 58.432 56.400 0.017 0.000 0.838 157 E CB -1.762 27.949 29.700 0.019 0.000 0.748 157 E HN 0.146 nan 8.360 nan 0.000 0.459 158 R N 1.185 121.685 120.500 -0.001 0.000 4.680 158 R HA 0.460 4.836 4.340 0.060 0.000 0.222 158 R C 1.004 177.295 176.300 -0.015 0.000 1.803 158 R CA 0.418 56.514 56.100 -0.007 0.000 1.560 158 R CB -1.026 29.273 30.300 -0.003 0.000 1.412 158 R HN 0.359 nan 8.270 nan 0.000 0.815 159 M N 0.085 119.674 119.600 -0.019 0.000 5.138 159 M HA 0.145 4.662 4.480 0.060 0.000 0.619 159 M C 0.369 176.675 176.300 0.011 0.000 2.259 159 M CA 0.655 55.950 55.300 -0.009 0.000 0.432 159 M CB 1.540 34.055 32.600 -0.142 0.000 1.469 159 M HN 0.578 nan 8.290 nan 0.000 0.661 160 D N 1.028 121.438 120.400 0.016 0.000 2.469 160 D HA 0.122 4.798 4.640 0.060 0.000 0.213 160 D C 0.613 176.932 176.300 0.033 0.000 1.135 160 D CA -0.018 53.995 54.000 0.022 0.000 0.834 160 D CB 0.666 41.472 40.800 0.010 0.000 1.009 160 D HN 0.295 nan 8.370 nan 0.000 0.507 161 K N 0.561 120.973 120.400 0.021 0.000 2.290 161 K HA 0.481 4.837 4.320 0.060 0.000 0.250 161 K C 1.198 177.793 176.600 -0.008 0.000 1.092 161 K CA 0.112 56.398 56.287 -0.001 0.000 1.006 161 K CB 0.789 33.267 32.500 -0.038 0.000 1.549 161 K HN 0.137 nan 8.250 nan 0.000 0.436 162 K N 3.811 124.264 120.400 0.088 0.000 2.334 162 K HA 0.071 4.428 4.320 0.060 0.000 0.195 162 K C 0.606 177.292 176.600 0.143 0.000 1.045 162 K CA 0.137 56.534 56.287 0.184 0.000 1.004 162 K CB 0.142 32.780 32.500 0.230 0.000 0.837 162 K HN 0.438 nan 8.250 nan 0.000 0.510 163 L N 2.133 123.411 121.223 0.091 0.000 2.407 163 L HA 0.368 4.744 4.340 0.060 0.000 0.282 163 L C -0.463 176.451 176.870 0.074 0.000 1.110 163 L CA -0.823 54.067 54.840 0.083 0.000 0.863 163 L CB 0.412 42.501 42.059 0.050 0.000 1.207 163 L HN 0.329 nan 8.230 nan 0.000 0.454 164 L N 5.949 127.238 121.223 0.109 0.000 2.581 164 L HA 0.491 4.867 4.340 0.060 0.000 0.241 164 L C 0.226 177.109 176.870 0.021 0.000 1.265 164 L CA -0.292 54.578 54.840 0.050 0.000 0.954 164 L CB 0.746 42.833 42.059 0.047 0.000 1.269 164 L HN 0.657 nan 8.230 nan 0.000 0.475 165 A N 2.419 125.248 122.820 0.015 0.000 2.444 165 A HA 0.569 4.925 4.320 0.060 0.000 0.273 165 A C -0.373 177.202 177.584 -0.015 0.000 1.136 165 A CA 0.095 52.137 52.037 0.008 0.000 0.799 165 A CB 0.354 19.360 19.000 0.010 0.000 1.081 165 A HN 0.460 nan 8.150 nan 0.000 0.509 166 V N 4.751 124.653 119.914 -0.021 0.000 3.114 166 V HA 0.571 4.727 4.120 0.060 0.000 0.308 166 V C -2.532 173.548 176.094 -0.024 0.000 1.168 166 V CA -1.955 60.324 62.300 -0.036 0.000 1.015 166 V CB 2.816 34.597 31.823 -0.070 0.000 1.050 166 V HN 0.743 nan 8.190 nan 0.000 0.433 167 P HA 0.402 nan 4.420 nan 0.000 0.276 167 P C -0.652 176.636 177.300 -0.020 0.000 1.244 167 P CA 0.049 63.140 63.100 -0.015 0.000 0.801 167 P CB 0.706 32.399 31.700 -0.012 0.000 1.006 168 A N 2.650 125.463 122.820 -0.011 0.000 2.454 168 A HA 0.328 4.684 4.320 0.060 0.000 0.256 168 A C 1.150 178.723 177.584 -0.019 0.000 1.132 168 A CA 0.539 52.568 52.037 -0.013 0.000 0.810 168 A CB -1.519 17.477 19.000 -0.007 0.000 1.083 168 A HN 0.738 nan 8.150 nan 0.000 0.516 169 A N -0.600 122.209 122.820 -0.018 0.000 2.693 169 A HA -0.225 4.131 4.320 0.060 0.000 0.313 169 A C 0.352 177.919 177.584 -0.029 0.000 1.522 169 A CA 1.733 53.758 52.037 -0.020 0.000 0.965 169 A CB -2.214 16.778 19.000 -0.013 0.000 0.939 169 A HN 1.397 nan 8.150 nan 0.000 0.484 170 N N -0.052 118.623 118.700 -0.042 0.000 2.483 170 N HA 0.440 5.216 4.740 0.060 0.000 0.267 170 N C -0.110 175.352 175.510 -0.079 0.000 0.998 170 N CA 0.408 53.425 53.050 -0.054 0.000 0.918 170 N CB 0.811 39.266 38.487 -0.054 0.000 1.215 170 N HN 0.213 nan 8.380 nan 0.000 0.500 171 T N 1.334 115.842 114.554 -0.076 0.000 2.828 171 T HA -0.015 4.371 4.350 0.060 0.000 0.282 171 T C 0.062 174.673 174.700 -0.149 0.000 1.031 171 T CA 0.247 62.287 62.100 -0.099 0.000 1.136 171 T CB 0.121 68.941 68.868 -0.080 0.000 1.057 171 T HN 0.201 nan 8.240 nan 0.000 0.499 172 V N 3.648 123.437 119.914 -0.208 0.000 2.735 172 V HA 0.597 4.753 4.120 0.060 0.000 0.310 172 V C 0.045 175.927 176.094 -0.353 0.000 1.061 172 V CA -0.917 61.185 62.300 -0.330 0.000 0.913 172 V CB 2.175 33.726 31.823 -0.454 0.000 1.005 172 V HN 0.817 nan 8.190 nan 0.000 0.428 173 R N 3.617 123.896 120.500 -0.368 0.000 2.412 173 R HA 0.470 4.846 4.340 0.060 0.000 0.304 173 R C -1.938 174.241 176.300 -0.201 0.000 1.066 173 R CA -0.443 55.511 56.100 -0.242 0.000 0.923 173 R CB 0.687 30.916 30.300 -0.118 0.000 1.156 173 R HN 0.479 nan 8.270 nan 0.000 0.513 174 F N 2.771 122.618 119.950 -0.172 0.000 2.405 174 F HA 0.575 5.140 4.527 0.063 0.000 0.355 174 F C 0.950 176.867 175.800 0.196 0.000 1.121 174 F CA -0.233 57.736 58.000 -0.051 0.000 1.112 174 F CB 1.402 40.311 39.000 -0.152 0.000 1.126 174 F HN 0.633 nan 8.300 nan 0.000 0.481 175 R N 0.824 121.668 120.500 0.573 0.000 2.855 175 R HA 0.881 5.257 4.340 0.060 0.000 0.266 175 R C -1.394 175.204 176.300 0.496 0.000 1.034 175 R CA -0.428 55.996 56.100 0.540 0.000 0.944 175 R CB 1.002 31.506 30.300 0.341 0.000 1.219 175 R HN 1.087 nan 8.270 nan 0.000 0.474 176 C N -1.079 118.444 119.300 0.373 0.000 3.175 176 C HA 0.494 4.990 4.460 0.060 0.000 0.352 176 C C -3.156 171.930 174.990 0.161 0.000 0.938 176 C CA -2.081 57.014 59.018 0.128 0.000 1.236 176 C CB -0.073 27.580 27.740 -0.145 0.000 1.623 176 C HN 0.782 nan 8.230 nan 0.000 0.597 177 P HA 0.398 nan 4.420 nan 0.000 0.264 177 P C 0.353 177.293 177.300 -0.601 0.000 1.183 177 P CA 1.307 64.190 63.100 -0.361 0.000 0.763 177 P CB 0.672 32.269 31.700 -0.172 0.000 0.807 178 A N 1.767 123.683 122.820 -1.507 0.000 2.533 178 A HA 0.958 5.314 4.320 0.060 0.000 0.293 178 A C -1.255 175.664 177.584 -1.108 0.000 1.228 178 A CA 0.018 51.281 52.037 -1.291 0.000 0.689 178 A CB 1.368 19.590 19.000 -1.296 0.000 1.303 178 A HN 0.595 nan 8.150 nan 0.000 0.444 179 A N -2.401 119.964 122.820 -0.757 0.000 2.457 179 A HA 1.001 5.357 4.320 0.060 0.000 0.305 179 A C 0.072 177.706 177.584 0.083 0.000 1.110 179 A CA 0.345 52.223 52.037 -0.264 0.000 0.616 179 A CB 0.112 18.941 19.000 -0.284 0.000 1.371 179 A HN 2.894 nan 8.150 nan 0.000 0.525 180 G N -0.591 108.365 108.800 0.260 0.000 2.339 180 G HA2 0.492 4.488 3.960 0.060 0.000 0.275 180 G HA3 0.492 4.488 3.960 0.060 0.000 0.275 180 G C -1.923 173.070 174.900 0.155 0.000 1.323 180 G CA 0.023 45.266 45.100 0.239 0.000 0.927 180 G HN 2.083 nan 8.290 nan 0.000 0.486 181 N N 0.957 119.739 118.700 0.136 0.000 2.577 181 N HA 0.507 5.283 4.740 0.060 0.000 0.275 181 N C -2.961 172.712 175.510 0.272 0.000 1.091 181 N CA -1.222 51.908 53.050 0.135 0.000 0.843 181 N CB 3.136 41.645 38.487 0.037 0.000 1.295 181 N HN 0.566 nan 8.380 nan 0.000 0.530 182 P HA 0.259 nan 4.420 nan 0.000 0.306 182 P C -0.294 177.096 177.300 0.149 0.000 1.309 182 P CA -0.157 63.031 63.100 0.147 0.000 0.759 182 P CB 0.444 32.212 31.700 0.113 0.000 1.314 183 T N 2.965 117.604 114.554 0.141 0.000 2.778 183 T HA 0.117 4.503 4.350 0.060 0.000 0.282 183 T C -1.725 173.083 174.700 0.180 0.000 0.983 183 T CA -0.123 62.088 62.100 0.185 0.000 1.193 183 T CB -0.907 68.059 68.868 0.164 0.000 0.938 183 T HN 0.386 nan 8.240 nan 0.000 0.523 184 P HA 0.269 nan 4.420 nan 0.000 0.277 184 P C -0.406 177.014 177.300 0.200 0.000 1.240 184 P CA -0.583 62.635 63.100 0.198 0.000 0.798 184 P CB 0.831 32.634 31.700 0.172 0.000 0.979 185 S N 1.187 116.937 115.700 0.083 0.000 2.603 185 S HA 0.346 4.853 4.470 0.060 0.000 0.268 185 S C 0.424 175.034 174.600 0.016 0.000 1.317 185 S CA -0.510 57.691 58.200 0.002 0.000 1.012 185 S CB 0.163 63.354 63.200 -0.015 0.000 0.926 185 S HN 0.472 nan 8.310 nan 0.000 0.539 186 I N 1.833 122.345 120.570 -0.097 0.000 2.382 186 I HA 0.527 4.733 4.170 0.060 0.000 0.285 186 I C -0.025 175.960 176.117 -0.220 0.000 1.007 186 I CA -0.180 61.034 61.300 -0.143 0.000 1.142 186 I CB 0.452 38.317 38.000 -0.226 0.000 1.289 186 I HN 0.684 nan 8.210 nan 0.000 0.453 187 S N 6.477 122.040 115.700 -0.228 0.000 2.489 187 S HA 0.605 5.111 4.470 0.060 0.000 0.291 187 S C -1.110 173.364 174.600 -0.209 0.000 1.151 187 S CA -0.563 57.557 58.200 -0.133 0.000 1.082 187 S CB 0.628 63.806 63.200 -0.037 0.000 1.019 187 S HN 0.700 nan 8.310 nan 0.000 0.492 188 W N 0.904 122.282 121.300 0.130 0.000 2.894 188 W HA 0.742 5.445 4.660 0.071 0.000 0.345 188 W C -0.987 175.651 176.519 0.198 0.000 1.152 188 W CA -0.780 56.663 57.345 0.163 0.000 1.089 188 W CB 1.748 31.334 29.460 0.210 0.000 1.454 188 W HN 0.718 nan 8.180 nan 0.000 0.589 189 L N -0.513 121.064 121.223 0.590 0.000 2.845 189 L HA 0.456 4.832 4.340 0.060 0.000 0.256 189 L C -1.343 175.740 176.870 0.355 0.000 0.968 189 L CA -1.453 53.652 54.840 0.442 0.000 0.944 189 L CB 0.965 43.184 42.059 0.266 0.000 1.494 189 L HN 0.338 nan 8.230 nan 0.000 0.419 190 K N 1.400 122.019 120.400 0.366 0.000 2.206 190 K HA 0.568 4.924 4.320 0.060 0.000 0.264 190 K C 0.214 176.808 176.600 -0.011 0.000 0.967 190 K CA -0.245 56.103 56.287 0.102 0.000 0.844 190 K CB 0.753 33.502 32.500 0.416 0.000 1.099 190 K HN 0.794 nan 8.250 nan 0.000 0.441 191 N N 1.983 120.577 118.700 -0.176 0.000 2.886 191 N HA -0.240 4.536 4.740 0.060 0.000 0.223 191 N C 0.479 175.971 175.510 -0.031 0.000 0.828 191 N CA 2.079 55.070 53.050 -0.099 0.000 1.180 191 N CB -0.717 37.739 38.487 -0.052 0.000 0.972 191 N HN 0.921 nan 8.380 nan 0.000 0.616 192 G N -2.469 106.342 108.800 0.018 0.000 3.216 192 G HA2 0.383 4.379 3.960 0.060 0.000 0.221 192 G HA3 0.383 4.379 3.960 0.060 0.000 0.221 192 G C -0.168 174.781 174.900 0.082 0.000 0.949 192 G CA 0.718 45.845 45.100 0.045 0.000 0.952 192 G HN 0.765 nan 8.290 nan 0.000 0.657 193 R N -0.217 120.361 120.500 0.130 0.000 2.522 193 R HA 0.957 5.333 4.340 0.060 0.000 0.283 193 R C 0.177 176.614 176.300 0.227 0.000 1.074 193 R CA 1.024 57.214 56.100 0.149 0.000 0.925 193 R CB -0.319 30.054 30.300 0.122 0.000 1.205 193 R HN 2.031 nan 8.270 nan 0.000 0.436 194 E N 1.244 121.553 120.200 0.182 0.000 1.701 194 E HA -0.074 4.312 4.350 0.060 0.000 0.353 194 E C -0.529 176.219 176.600 0.246 0.000 0.620 194 E CA 1.207 57.715 56.400 0.181 0.000 1.322 194 E CB -0.837 28.894 29.700 0.053 0.000 0.440 194 E HN 1.315 nan 8.360 nan 0.000 0.397 195 F N 2.340 122.443 119.950 0.254 0.000 2.375 195 F HA 0.536 5.100 4.527 0.062 0.000 0.362 195 F C 1.300 177.220 175.800 0.199 0.000 1.129 195 F CA 0.276 58.531 58.000 0.426 0.000 1.154 195 F CB 0.394 39.634 39.000 0.401 0.000 1.205 195 F HN 0.876 nan 8.300 nan 0.000 0.513 196 R N 3.324 123.621 120.500 -0.337 0.000 2.679 196 R HA 0.280 4.656 4.340 0.060 0.000 0.268 196 R C 1.184 177.376 176.300 -0.180 0.000 1.044 196 R CA 0.115 56.050 56.100 -0.275 0.000 1.105 196 R CB -0.525 29.540 30.300 -0.393 0.000 0.989 196 R HN 1.029 nan 8.270 nan 0.000 0.447 197 G N -0.863 107.904 108.800 -0.056 0.000 3.229 197 G HA2 0.350 4.346 3.960 0.060 0.000 0.214 197 G HA3 0.350 4.346 3.960 0.060 0.000 0.214 197 G C 0.745 175.626 174.900 -0.033 0.000 1.256 197 G CA 1.233 46.332 45.100 -0.001 0.000 1.042 197 G HN 1.509 nan 8.290 nan 0.000 0.497 198 E N -1.453 118.691 120.200 -0.092 0.000 2.450 198 E HA 0.004 4.390 4.350 0.060 0.000 0.097 198 E C 0.685 177.232 176.600 -0.088 0.000 0.772 198 E CA 0.237 56.595 56.400 -0.069 0.000 1.437 198 E CB -1.972 27.704 29.700 -0.040 0.000 1.093 198 E HN 0.649 nan 8.360 nan 0.000 0.449 199 H N 0.913 119.767 119.070 -0.359 0.000 2.550 199 H HA -0.083 4.509 4.556 0.059 0.000 0.292 199 H C 0.708 175.869 175.328 -0.279 0.000 1.072 199 H CA 1.663 57.468 56.048 -0.405 0.000 1.217 199 H CB 0.250 29.531 29.762 -0.801 0.000 1.355 199 H HN 0.498 nan 8.280 nan 0.000 0.586 200 R N -0.719 119.714 120.500 -0.112 0.000 2.728 200 R HA 0.221 4.597 4.340 0.060 0.000 0.274 200 R C -0.646 175.641 176.300 -0.020 0.000 1.030 200 R CA -0.626 55.437 56.100 -0.062 0.000 0.876 200 R CB 0.051 30.320 30.300 -0.052 0.000 1.259 200 R HN 0.123 nan 8.270 nan 0.000 0.468 201 I N -0.413 120.154 120.570 -0.005 0.000 3.279 201 I HA 0.230 4.436 4.170 0.060 0.000 0.294 201 I C 1.217 177.339 176.117 0.009 0.000 1.263 201 I CA 1.139 62.440 61.300 0.002 0.000 1.389 201 I CB -0.300 37.702 38.000 0.003 0.000 1.329 201 I HN 1.005 nan 8.210 nan 0.000 0.594 202 G N 2.425 111.228 108.800 0.006 0.000 2.382 202 G HA2 -0.161 3.835 3.960 0.060 0.000 0.259 202 G HA3 -0.161 3.835 3.960 0.060 0.000 0.259 202 G C 1.007 175.914 174.900 0.011 0.000 1.009 202 G CA 0.688 45.793 45.100 0.008 0.000 0.625 202 G HN 2.457 nan 8.290 nan 0.000 0.541 203 G N -0.332 108.475 108.800 0.011 0.000 2.939 203 G HA2 0.112 4.108 3.960 0.060 0.000 0.278 203 G HA3 0.112 4.108 3.960 0.060 0.000 0.278 203 G C 0.428 175.349 174.900 0.034 0.000 1.487 203 G CA 0.693 45.799 45.100 0.009 0.000 0.935 203 G HN 2.077 nan 8.290 nan 0.000 0.553 204 I N -2.966 117.632 120.570 0.046 0.000 4.030 204 I HA 1.031 5.237 4.170 0.060 0.000 0.248 204 I C 0.611 176.756 176.117 0.047 0.000 1.284 204 I CA -0.327 61.016 61.300 0.072 0.000 1.223 204 I CB 1.544 39.637 38.000 0.155 0.000 1.446 204 I HN 1.615 nan 8.210 nan 0.000 0.519 205 K N 1.975 122.406 120.400 0.051 0.000 3.020 205 K HA 0.406 4.762 4.320 0.060 0.000 0.183 205 K C -1.077 175.563 176.600 0.066 0.000 1.486 205 K CA 0.107 56.426 56.287 0.053 0.000 0.686 205 K CB -1.370 31.149 32.500 0.032 0.000 1.220 205 K HN 0.831 nan 8.250 nan 0.000 0.440 206 L N -1.819 119.463 121.223 0.098 0.000 2.397 206 L HA 0.870 5.246 4.340 0.060 0.000 0.271 206 L C 0.618 177.616 176.870 0.214 0.000 1.148 206 L CA -0.295 54.624 54.840 0.132 0.000 0.825 206 L CB 1.072 43.222 42.059 0.152 0.000 1.117 206 L HN 0.503 nan 8.230 nan 0.000 0.456 207 R N 2.259 122.849 120.500 0.151 0.000 2.565 207 R HA 0.207 4.583 4.340 0.060 0.000 0.286 207 R C 0.877 177.163 176.300 -0.022 0.000 1.256 207 R CA 0.141 56.260 56.100 0.031 0.000 1.238 207 R CB -1.540 28.750 30.300 -0.016 0.000 1.153 207 R HN 0.963 nan 8.270 nan 0.000 0.553 208 H N -0.273 118.796 119.070 -0.001 0.000 2.554 208 H HA -0.166 4.426 4.556 0.059 0.000 0.290 208 H C 1.615 176.738 175.328 -0.341 0.000 1.058 208 H CA 1.729 57.712 56.048 -0.108 0.000 1.224 208 H CB -0.668 29.044 29.762 -0.083 0.000 1.359 208 H HN 0.713 nan 8.280 nan 0.000 0.589 209 Q N 0.713 120.211 119.800 -0.503 0.000 2.226 209 Q HA 0.108 4.484 4.340 0.060 0.000 0.199 209 Q C 2.399 178.214 176.000 -0.307 0.000 0.945 209 Q CA 1.164 56.704 55.803 -0.438 0.000 0.861 209 Q CB -0.814 27.735 28.738 -0.316 0.000 0.953 209 Q HN 0.788 nan 8.270 nan 0.000 0.490 210 Q N -1.797 117.947 119.800 -0.093 0.000 2.444 210 Q HA 0.282 4.658 4.340 0.060 0.000 0.206 210 Q C 0.573 176.815 176.000 0.403 0.000 0.948 210 Q CA 0.401 56.311 55.803 0.177 0.000 0.946 210 Q CB -0.953 27.862 28.738 0.130 0.000 1.027 210 Q HN 1.037 nan 8.270 nan 0.000 0.513 211 W N 0.278 121.666 121.300 0.145 0.000 4.706 211 W HA -0.222 4.500 4.660 0.104 0.000 0.366 211 W C 0.456 177.186 176.519 0.351 0.000 1.382 211 W CA 0.514 57.982 57.345 0.205 0.000 0.832 211 W CB -2.486 27.062 29.460 0.147 0.000 2.504 211 W HN 0.666 nan 8.180 nan 0.000 1.403 212 S N -0.421 115.563 115.700 0.474 0.000 2.726 212 S HA 0.899 5.405 4.470 0.060 0.000 0.308 212 S C -0.698 174.114 174.600 0.354 0.000 1.115 212 S CA -1.165 57.296 58.200 0.434 0.000 0.965 212 S CB 2.651 65.988 63.200 0.230 0.000 1.145 212 S HN 0.506 nan 8.310 nan 0.000 0.532 213 L N 1.885 123.126 121.223 0.030 0.000 2.470 213 L HA 0.449 4.825 4.340 0.060 0.000 0.256 213 L C -1.663 175.048 176.870 -0.266 0.000 1.357 213 L CA -0.593 54.032 54.840 -0.357 0.000 0.902 213 L CB 0.850 42.183 42.059 -1.209 0.000 1.121 213 L HN 0.628 nan 8.230 nan 0.000 0.507 214 V N 4.145 123.982 119.914 -0.130 0.000 2.455 214 V HA 0.315 4.471 4.120 0.060 0.000 0.273 214 V C 0.458 176.475 176.094 -0.127 0.000 1.045 214 V CA 0.369 62.592 62.300 -0.128 0.000 0.976 214 V CB 1.210 32.997 31.823 -0.061 0.000 0.993 214 V HN 0.668 nan 8.190 nan 0.000 0.475 215 M N 4.774 124.268 119.600 -0.176 0.000 2.311 215 M HA 0.522 5.038 4.480 0.060 0.000 0.325 215 M C -0.330 175.907 176.300 -0.104 0.000 1.061 215 M CA -0.356 54.871 55.300 -0.123 0.000 0.957 215 M CB 2.366 34.862 32.600 -0.175 0.000 1.646 215 M HN 0.610 nan 8.290 nan 0.000 0.434 216 E N 0.510 120.676 120.200 -0.055 0.000 2.232 216 E HA 0.437 4.824 4.350 0.060 0.000 0.264 216 E C -0.262 176.317 176.600 -0.036 0.000 0.973 216 E CA -0.719 55.651 56.400 -0.050 0.000 0.849 216 E CB 1.490 31.170 29.700 -0.033 0.000 1.198 216 E HN 0.715 nan 8.360 nan 0.000 0.407 217 S N 0.109 115.788 115.700 -0.035 0.000 3.410 217 S HA -0.167 4.339 4.470 0.060 0.000 0.369 217 S C 0.463 175.051 174.600 -0.020 0.000 0.961 217 S CA 0.407 58.592 58.200 -0.025 0.000 1.248 217 S CB -2.258 60.933 63.200 -0.014 0.000 0.914 217 S HN 0.494 nan 8.310 nan 0.000 0.497 218 V N -1.602 118.293 119.914 -0.032 0.000 3.230 218 V HA 0.448 4.604 4.120 0.060 0.000 0.302 218 V C 0.628 176.720 176.094 -0.003 0.000 1.158 218 V CA -0.236 62.052 62.300 -0.020 0.000 1.279 218 V CB 0.712 32.509 31.823 -0.044 0.000 0.983 218 V HN 0.348 nan 8.190 nan 0.000 0.506 219 V N 3.113 123.036 119.914 0.015 0.000 2.888 219 V HA 0.355 4.511 4.120 0.060 0.000 0.309 219 V C -1.746 174.363 176.094 0.026 0.000 1.114 219 V CA -1.186 61.123 62.300 0.016 0.000 0.940 219 V CB 1.872 33.705 31.823 0.016 0.000 1.021 219 V HN 0.664 nan 8.190 nan 0.000 0.426 220 P HA -0.196 nan 4.420 nan 0.000 0.218 220 P C 1.510 178.828 177.300 0.029 0.000 1.150 220 P CA 1.994 65.107 63.100 0.022 0.000 0.841 220 P CB 0.123 31.830 31.700 0.012 0.000 0.784 221 S N -2.318 113.398 115.700 0.026 0.000 2.595 221 S HA -0.095 4.411 4.470 0.060 0.000 0.235 221 S C 1.376 176.006 174.600 0.050 0.000 0.974 221 S CA 0.920 59.136 58.200 0.026 0.000 0.942 221 S CB -0.698 62.512 63.200 0.017 0.000 0.766 221 S HN 0.146 nan 8.310 nan 0.000 0.536 222 D N 1.894 122.341 120.400 0.079 0.000 2.338 222 D HA 0.042 4.718 4.640 0.060 0.000 0.208 222 D C 0.698 177.090 176.300 0.153 0.000 0.997 222 D CA 0.166 54.257 54.000 0.151 0.000 0.880 222 D CB -0.041 40.858 40.800 0.165 0.000 0.980 222 D HN 0.617 nan 8.370 nan 0.000 0.509 223 R N 0.918 121.477 120.500 0.099 0.000 2.638 223 R HA 0.304 4.680 4.340 0.060 0.000 0.351 223 R C 0.246 176.559 176.300 0.021 0.000 0.871 223 R CA 0.365 56.518 56.100 0.088 0.000 1.091 223 R CB -0.322 30.011 30.300 0.056 0.000 0.900 223 R HN -0.071 nan 8.270 nan 0.000 0.405 224 G N 2.778 111.562 108.800 -0.026 0.000 2.455 224 G HA2 0.131 4.127 3.960 0.060 0.000 0.298 224 G HA3 0.131 4.127 3.960 0.060 0.000 0.298 224 G C -1.496 173.200 174.900 -0.339 0.000 1.349 224 G CA -1.247 43.727 45.100 -0.211 0.000 1.220 224 G HN 0.539 nan 8.290 nan 0.000 0.598 225 N N 1.216 119.828 118.700 -0.147 0.000 2.202 225 N HA -0.036 4.740 4.740 0.060 0.000 0.283 225 N C -0.640 174.757 175.510 -0.188 0.000 1.391 225 N CA 0.835 53.833 53.050 -0.087 0.000 0.910 225 N CB -0.195 38.261 38.487 -0.050 0.000 1.267 225 N HN 0.473 nan 8.380 nan 0.000 0.493 226 Y N 0.797 121.056 120.300 -0.068 0.000 2.313 226 Y HA 0.277 4.862 4.550 0.058 0.000 0.332 226 Y C 1.002 176.845 175.900 -0.095 0.000 1.071 226 Y CA -0.269 57.769 58.100 -0.102 0.000 1.169 226 Y CB 1.148 39.482 38.460 -0.211 0.000 1.192 226 Y HN 0.237 nan 8.280 nan 0.000 0.487 227 T N 3.208 117.882 114.554 0.201 0.000 2.863 227 T HA 0.450 4.836 4.350 0.060 0.000 0.285 227 T C -0.718 174.088 174.700 0.176 0.000 1.009 227 T CA -0.795 61.361 62.100 0.092 0.000 0.989 227 T CB 0.397 69.282 68.868 0.028 0.000 1.004 227 T HN 0.785 nan 8.240 nan 0.000 0.455 228 C N 1.412 120.620 119.300 -0.153 0.000 2.358 228 C HA 0.928 5.424 4.460 0.060 0.000 0.342 228 C C -0.216 174.639 174.990 -0.224 0.000 1.234 228 C CA -0.845 57.827 59.018 -0.576 0.000 1.969 228 C CB -0.219 27.077 27.740 -0.740 0.000 2.346 228 C HN 0.639 nan 8.230 nan 0.000 0.525 229 V N 3.604 123.382 119.914 -0.228 0.000 2.443 229 V HA 0.431 4.587 4.120 0.060 0.000 0.293 229 V C -0.318 175.756 176.094 -0.033 0.000 1.021 229 V CA -0.278 61.986 62.300 -0.062 0.000 0.848 229 V CB 1.534 33.333 31.823 -0.042 0.000 0.998 229 V HN 0.838 nan 8.190 nan 0.000 0.424 230 V N 3.834 123.756 119.914 0.013 0.000 2.294 230 V HA 0.668 4.824 4.120 0.060 0.000 0.272 230 V C 0.442 176.517 176.094 -0.032 0.000 1.027 230 V CA -0.252 62.052 62.300 0.006 0.000 0.823 230 V CB 1.041 32.786 31.823 -0.130 0.000 1.030 230 V HN 1.022 nan 8.190 nan 0.000 0.457 231 E N 3.498 123.695 120.200 -0.004 0.000 2.171 231 E HA 0.685 5.071 4.350 0.060 0.000 0.271 231 E C -0.805 175.791 176.600 -0.007 0.000 0.916 231 E CA -0.732 55.658 56.400 -0.017 0.000 0.774 231 E CB 1.883 31.572 29.700 -0.019 0.000 1.128 231 E HN 0.780 nan 8.360 nan 0.000 0.403 232 N N -0.078 118.611 118.700 -0.018 0.000 2.357 232 N HA 0.489 5.265 4.740 0.060 0.000 0.284 232 N C 1.222 176.671 175.510 -0.101 0.000 1.236 232 N CA 0.171 53.210 53.050 -0.018 0.000 0.774 232 N CB 1.503 40.023 38.487 0.055 0.000 1.534 232 N HN 0.437 nan 8.380 nan 0.000 0.478 233 K N 0.621 120.881 120.400 -0.233 0.000 2.286 233 K HA -0.107 4.249 4.320 0.060 0.000 0.203 233 K C 0.913 177.145 176.600 -0.615 0.000 1.045 233 K CA 1.662 57.657 56.287 -0.488 0.000 0.935 233 K CB -0.896 31.161 32.500 -0.738 0.000 0.737 233 K HN 0.522 nan 8.250 nan 0.000 0.460 234 F N -1.219 118.720 119.950 -0.019 0.000 2.720 234 F HA 0.415 4.973 4.527 0.053 0.000 0.301 234 F C 1.209 176.987 175.800 -0.036 0.000 1.103 234 F CA 0.037 58.021 58.000 -0.027 0.000 1.291 234 F CB 1.388 40.370 39.000 -0.030 0.000 1.086 234 F HN 0.375 nan 8.300 nan 0.000 0.592 235 G N -0.749 108.099 108.800 0.081 0.000 2.489 235 G HA2 0.423 4.419 3.960 0.060 0.000 0.291 235 G HA3 0.423 4.419 3.960 0.060 0.000 0.291 235 G C -1.754 173.135 174.900 -0.018 0.000 1.487 235 G CA -0.683 44.432 45.100 0.025 0.000 0.795 235 G HN -0.153 nan 8.290 nan 0.000 0.513 236 S N -0.189 115.488 115.700 -0.039 0.000 2.750 236 S HA 0.622 5.128 4.470 0.060 0.000 0.276 236 S C -0.360 174.200 174.600 -0.065 0.000 1.165 236 S CA -0.739 57.430 58.200 -0.052 0.000 1.047 236 S CB 0.049 63.231 63.200 -0.031 0.000 1.056 236 S HN 1.121 nan 8.310 nan 0.000 0.481 237 I N 2.394 122.887 120.570 -0.129 0.000 2.750 237 I HA 0.905 5.111 4.170 0.060 0.000 0.308 237 I C -0.622 175.524 176.117 0.048 0.000 1.016 237 I CA -1.226 60.008 61.300 -0.110 0.000 1.098 237 I CB 1.963 39.718 38.000 -0.407 0.000 1.279 237 I HN 0.746 nan 8.210 nan 0.000 0.454 238 R N 2.883 123.537 120.500 0.258 0.000 2.579 238 R HA 0.471 4.847 4.340 0.060 0.000 0.260 238 R C -1.768 174.651 176.300 0.198 0.000 1.103 238 R CA -0.887 55.377 56.100 0.273 0.000 0.942 238 R CB 1.516 31.867 30.300 0.085 0.000 1.251 238 R HN 0.797 nan 8.270 nan 0.000 0.450 239 Q N 1.848 121.634 119.800 -0.023 0.000 2.397 239 Q HA 0.457 4.833 4.340 0.060 0.000 0.275 239 Q C -1.291 174.470 176.000 -0.399 0.000 1.090 239 Q CA -0.702 54.945 55.803 -0.261 0.000 0.809 239 Q CB 3.064 31.467 28.738 -0.558 0.000 1.362 239 Q HN 0.790 nan 8.270 nan 0.000 0.431 240 T N 2.742 117.099 114.554 -0.329 0.000 2.829 240 T HA 0.512 4.898 4.350 0.060 0.000 0.280 240 T C -1.107 173.428 174.700 -0.276 0.000 0.999 240 T CA -0.270 61.649 62.100 -0.302 0.000 0.983 240 T CB 0.470 69.267 68.868 -0.118 0.000 0.968 240 T HN 0.352 nan 8.240 nan 0.000 0.446 241 Y N 0.838 120.993 120.300 -0.242 0.000 2.352 241 Y HA 0.574 5.160 4.550 0.060 0.000 0.339 241 Y C 1.077 176.882 175.900 -0.159 0.000 0.992 241 Y CA -1.265 56.625 58.100 -0.349 0.000 1.100 241 Y CB 1.479 39.281 38.460 -1.095 0.000 1.192 241 Y HN 0.756 nan 8.280 nan 0.000 0.458 242 T N 5.076 119.730 114.554 0.167 0.000 2.781 242 T HA 0.380 4.766 4.350 0.060 0.000 0.305 242 T C -0.518 174.344 174.700 0.270 0.000 1.001 242 T CA -0.627 61.571 62.100 0.164 0.000 0.950 242 T CB 0.269 69.193 68.868 0.093 0.000 0.955 242 T HN 0.413 nan 8.240 nan 0.000 0.471 243 L N 3.082 124.527 121.223 0.371 0.000 2.379 243 L HA 0.703 5.079 4.340 0.060 0.000 0.269 243 L C -0.776 176.204 176.870 0.184 0.000 1.084 243 L CA -0.123 54.933 54.840 0.359 0.000 0.802 243 L CB 1.625 44.012 42.059 0.547 0.000 1.175 243 L HN 0.782 nan 8.230 nan 0.000 0.448 244 D N 2.251 122.721 120.400 0.116 0.000 2.570 244 D HA 0.549 5.226 4.640 0.060 0.000 0.244 244 D C -1.842 174.484 176.300 0.043 0.000 1.178 244 D CA -0.269 53.773 54.000 0.070 0.000 0.881 244 D CB 3.017 43.847 40.800 0.051 0.000 1.453 244 D HN 0.334 nan 8.370 nan 0.000 0.447 245 V N 2.238 122.171 119.914 0.033 0.000 2.668 245 V HA 0.394 4.550 4.120 0.060 0.000 0.304 245 V C -0.649 175.454 176.094 0.014 0.000 1.071 245 V CA -0.625 61.685 62.300 0.016 0.000 0.894 245 V CB 1.728 33.561 31.823 0.016 0.000 1.008 245 V HN 0.425 nan 8.190 nan 0.000 0.425 246 L N 3.654 124.882 121.223 0.009 0.000 2.313 246 L HA 0.695 5.071 4.340 0.060 0.000 0.268 246 L C 0.080 176.955 176.870 0.008 0.000 1.010 246 L CA -0.394 54.454 54.840 0.013 0.000 0.814 246 L CB 1.740 43.809 42.059 0.017 0.000 1.304 246 L HN 0.792 nan 8.230 nan 0.000 0.441 247 E N 0.902 121.109 120.200 0.011 0.000 2.593 247 E HA 0.414 4.800 4.350 0.060 0.000 0.232 247 E C -0.972 175.636 176.600 0.013 0.000 1.026 247 E CA -0.963 55.438 56.400 0.002 0.000 0.772 247 E CB 0.847 30.537 29.700 -0.017 0.000 1.310 247 E HN 0.197 nan 8.360 nan 0.000 0.413 248 R N 1.504 122.019 120.500 0.025 0.000 2.698 248 R HA 0.206 4.582 4.340 0.060 0.000 0.266 248 R C 0.370 176.697 176.300 0.046 0.000 1.026 248 R CA 0.112 56.240 56.100 0.046 0.000 1.102 248 R CB 0.196 30.522 30.300 0.043 0.000 0.978 248 R HN 0.746 nan 8.270 nan 0.000 0.436 249 S N 4.189 119.935 115.700 0.077 0.000 2.328 249 S HA 0.285 4.791 4.470 0.060 0.000 0.204 249 S C -1.711 172.993 174.600 0.173 0.000 1.475 249 S CA -1.452 56.771 58.200 0.039 0.000 1.148 249 S CB 0.517 63.754 63.200 0.062 0.000 1.077 249 S HN 0.259 nan 8.310 nan 0.000 0.479 250 P HA 0.188 nan 4.420 nan 0.000 0.238 250 P C -0.784 176.741 177.300 0.375 0.000 1.714 250 P CA 0.253 63.512 63.100 0.266 0.000 0.908 250 P CB -0.254 31.538 31.700 0.153 0.000 1.893 251 H N -0.300 118.787 119.070 0.029 0.000 3.160 251 H HA 0.511 5.103 4.556 0.060 0.000 0.297 251 H C 1.036 176.370 175.328 0.011 0.000 1.605 251 H CA -0.877 55.184 56.048 0.022 0.000 1.418 251 H CB 0.730 30.509 29.762 0.028 0.000 1.846 251 H HN 0.058 nan 8.280 nan 0.000 0.754 252 R N 0.146 120.741 120.500 0.159 0.000 2.531 252 R HA 0.492 4.868 4.340 0.060 0.000 0.260 252 R C -2.621 173.713 176.300 0.056 0.000 1.144 252 R CA -1.663 54.471 56.100 0.057 0.000 1.171 252 R CB -0.393 29.933 30.300 0.044 0.000 1.199 252 R HN 0.226 nan 8.270 nan 0.000 0.594 253 P HA 0.115 nan 4.420 nan 0.000 0.271 253 P C -0.765 176.543 177.300 0.013 0.000 1.216 253 P CA 0.161 63.256 63.100 -0.009 0.000 0.771 253 P CB 0.516 32.173 31.700 -0.072 0.000 0.864 254 I N 4.235 124.836 120.570 0.050 0.000 2.315 254 I HA 0.235 4.441 4.170 0.060 0.000 0.291 254 I C -0.036 176.077 176.117 -0.007 0.000 1.006 254 I CA -0.389 60.935 61.300 0.041 0.000 1.265 254 I CB 0.461 38.505 38.000 0.073 0.000 1.387 254 I HN 0.037 nan 8.210 nan 0.000 0.475 255 L N 6.437 127.602 121.223 -0.096 0.000 2.298 255 L HA 0.428 4.804 4.340 0.060 0.000 0.284 255 L C 0.141 176.975 176.870 -0.060 0.000 1.013 255 L CA -0.736 53.984 54.840 -0.200 0.000 0.824 255 L CB 1.224 42.925 42.059 -0.596 0.000 1.221 255 L HN 0.640 nan 8.230 nan 0.000 0.418 256 Q N 2.132 121.948 119.800 0.027 0.000 2.375 256 Q HA 0.064 4.440 4.340 0.060 0.000 0.344 256 Q C 0.015 176.135 176.000 0.199 0.000 1.169 256 Q CA 0.372 56.235 55.803 0.100 0.000 1.035 256 Q CB 0.868 29.662 28.738 0.092 0.000 1.222 256 Q HN 0.795 nan 8.270 nan 0.000 0.412 257 A N 2.421 125.359 122.820 0.197 0.000 2.296 257 A HA 0.531 4.887 4.320 0.060 0.000 0.264 257 A C 1.153 178.834 177.584 0.162 0.000 1.097 257 A CA 0.298 52.455 52.037 0.199 0.000 0.811 257 A CB -0.026 19.029 19.000 0.091 0.000 1.072 257 A HN 1.456 nan 8.150 nan 0.000 0.495 258 G N -2.017 106.853 108.800 0.118 0.000 2.189 258 G HA2 -0.156 3.840 3.960 0.060 0.000 0.267 258 G HA3 -0.156 3.840 3.960 0.060 0.000 0.267 258 G C -0.188 174.805 174.900 0.154 0.000 0.975 258 G CA 0.825 45.991 45.100 0.110 0.000 0.644 258 G HN 0.950 nan 8.290 nan 0.000 0.537 259 L N 2.094 123.450 121.223 0.222 0.000 2.376 259 L HA 0.567 4.943 4.340 0.060 0.000 0.275 259 L C -1.698 175.325 176.870 0.255 0.000 0.987 259 L CA -2.526 52.455 54.840 0.235 0.000 0.828 259 L CB 2.026 44.221 42.059 0.226 0.000 1.249 259 L HN -0.065 nan 8.230 nan 0.000 0.409 260 P HA 0.323 nan 4.420 nan 0.000 0.273 260 P C -1.285 176.092 177.300 0.128 0.000 1.250 260 P CA -0.492 62.737 63.100 0.215 0.000 0.793 260 P CB 1.311 33.104 31.700 0.155 0.000 1.011 261 A N 1.330 124.234 122.820 0.139 0.000 2.371 261 A HA 0.404 4.760 4.320 0.060 0.000 0.311 261 A C 0.024 177.702 177.584 0.156 0.000 1.068 261 A CA -0.862 51.251 52.037 0.127 0.000 0.744 261 A CB 0.459 19.535 19.000 0.127 0.000 1.239 261 A HN 0.514 nan 8.150 nan 0.000 0.435 262 N N 1.720 120.512 118.700 0.153 0.000 2.353 262 N HA 0.128 4.904 4.740 0.060 0.000 0.248 262 N C 0.059 175.699 175.510 0.217 0.000 1.240 262 N CA 0.854 54.030 53.050 0.211 0.000 0.862 262 N CB 0.437 39.048 38.487 0.207 0.000 1.086 262 N HN 0.849 nan 8.380 nan 0.000 0.453 263 Q N -0.534 119.423 119.800 0.262 0.000 2.626 263 Q HA 0.602 4.978 4.340 0.060 0.000 0.300 263 Q C -1.443 174.623 176.000 0.111 0.000 0.988 263 Q CA -0.902 54.997 55.803 0.159 0.000 0.761 263 Q CB 1.368 30.179 28.738 0.121 0.000 1.494 263 Q HN 0.346 nan 8.270 nan 0.000 0.439 264 T N 0.004 114.583 114.554 0.041 0.000 2.916 264 T HA 0.945 5.331 4.350 0.060 0.000 0.292 264 T C -1.277 173.403 174.700 -0.033 0.000 1.055 264 T CA -0.186 61.925 62.100 0.019 0.000 1.009 264 T CB 1.686 70.569 68.868 0.025 0.000 1.118 264 T HN 0.870 nan 8.240 nan 0.000 0.497 265 A N 1.005 123.795 122.820 -0.050 0.000 2.608 265 A HA 0.720 5.076 4.320 0.060 0.000 0.292 265 A C -0.866 176.658 177.584 -0.100 0.000 1.066 265 A CA -0.707 51.280 52.037 -0.084 0.000 0.676 265 A CB 0.769 19.694 19.000 -0.124 0.000 1.277 265 A HN 0.650 nan 8.150 nan 0.000 0.413 266 V N 1.627 121.483 119.914 -0.097 0.000 3.133 266 V HA 0.350 4.506 4.120 0.060 0.000 0.305 266 V C 0.501 176.474 176.094 -0.202 0.000 1.084 266 V CA -0.631 61.604 62.300 -0.109 0.000 1.089 266 V CB 0.612 32.396 31.823 -0.064 0.000 1.073 266 V HN 0.939 nan 8.190 nan 0.000 0.477 267 L N 1.130 122.180 121.223 -0.289 0.000 2.482 267 L HA 0.566 4.943 4.340 0.060 0.000 0.273 267 L C 1.060 177.810 176.870 -0.200 0.000 1.228 267 L CA -0.060 54.533 54.840 -0.411 0.000 0.827 267 L CB -1.747 39.996 42.059 -0.526 0.000 1.099 267 L HN 1.036 nan 8.230 nan 0.000 0.494 268 G N 1.533 110.224 108.800 -0.183 0.000 2.325 268 G HA2 -0.151 3.845 3.960 0.060 0.000 0.274 268 G HA3 -0.151 3.845 3.960 0.060 0.000 0.274 268 G C 0.509 175.328 174.900 -0.135 0.000 0.921 268 G CA 0.463 45.474 45.100 -0.149 0.000 1.340 268 G HN 0.951 nan 8.290 nan 0.000 0.447 269 S N -0.085 115.536 115.700 -0.133 0.000 2.648 269 S HA 0.248 4.754 4.470 0.060 0.000 0.270 269 S C 0.216 174.782 174.600 -0.057 0.000 1.082 269 S CA 0.732 58.874 58.200 -0.096 0.000 1.116 269 S CB 0.588 63.725 63.200 -0.106 0.000 1.040 269 S HN 1.662 nan 8.310 nan 0.000 0.572 270 D N 1.795 122.176 120.400 -0.033 0.000 7.535 270 D HA -0.150 4.526 4.640 0.060 0.000 0.259 270 D C -0.329 175.930 176.300 -0.068 0.000 2.071 270 D CA 0.898 54.946 54.000 0.080 0.000 1.897 270 D CB -0.905 40.090 40.800 0.326 0.000 0.821 270 D HN 0.389 nan 8.370 nan 0.000 0.521 271 V N 0.401 120.219 119.914 -0.161 0.000 3.155 271 V HA 0.987 5.143 4.120 0.060 0.000 0.313 271 V C -0.014 175.855 176.094 -0.376 0.000 1.162 271 V CA -0.542 61.573 62.300 -0.308 0.000 1.048 271 V CB 2.135 33.678 31.823 -0.467 0.000 1.092 271 V HN 0.618 nan 8.190 nan 0.000 0.447 272 E N 0.060 119.959 120.200 -0.502 0.000 2.429 272 E HA 0.698 5.084 4.350 0.060 0.000 0.276 272 E C -2.131 174.075 176.600 -0.657 0.000 0.953 272 E CA -0.475 55.658 56.400 -0.445 0.000 0.787 272 E CB 2.843 32.425 29.700 -0.197 0.000 1.307 272 E HN 0.570 nan 8.360 nan 0.000 0.458 273 F N 0.312 120.097 119.950 -0.275 0.000 2.578 273 F HA 0.391 4.954 4.527 0.060 0.000 0.311 273 F C 0.013 175.846 175.800 0.055 0.000 1.094 273 F CA -0.468 57.413 58.000 -0.198 0.000 0.923 273 F CB 1.600 40.472 39.000 -0.215 0.000 1.230 273 F HN 0.429 nan 8.300 nan 0.000 0.450 274 H N -0.101 119.200 119.070 0.385 0.000 2.810 274 H HA 0.797 5.389 4.556 0.060 0.000 0.316 274 H C -1.207 174.397 175.328 0.459 0.000 1.426 274 H CA -1.009 55.245 56.048 0.342 0.000 1.413 274 H CB 2.282 32.165 29.762 0.202 0.000 1.874 274 H HN 0.535 nan 8.280 nan 0.000 0.737 275 C N 1.420 120.985 119.300 0.442 0.000 3.072 275 C HA 0.119 4.615 4.460 0.060 0.000 0.400 275 C C -0.791 174.282 174.990 0.138 0.000 1.075 275 C CA -1.000 58.176 59.018 0.264 0.000 1.272 275 C CB 0.215 28.110 27.740 0.257 0.000 1.670 275 C HN 0.678 nan 8.230 nan 0.000 0.516 276 K N 2.030 122.486 120.400 0.095 0.000 2.118 276 K HA 0.810 5.166 4.320 0.060 0.000 0.267 276 K C -0.767 175.846 176.600 0.020 0.000 0.991 276 K CA -0.517 55.806 56.287 0.059 0.000 0.916 276 K CB 1.834 34.375 32.500 0.069 0.000 1.041 276 K HN 0.352 nan 8.250 nan 0.000 0.455 277 V N 3.446 123.370 119.914 0.017 0.000 2.674 277 V HA 0.048 4.204 4.120 0.060 0.000 0.279 277 V C -1.246 174.852 176.094 0.007 0.000 1.051 277 V CA -0.939 61.358 62.300 -0.004 0.000 0.912 277 V CB 0.665 32.463 31.823 -0.043 0.000 1.044 277 V HN 0.713 nan 8.190 nan 0.000 0.464 278 Y N 3.395 123.674 120.300 -0.036 0.000 2.314 278 Y HA 0.636 5.222 4.550 0.060 0.000 0.334 278 Y C 0.759 176.635 175.900 -0.040 0.000 1.266 278 Y CA 0.872 58.952 58.100 -0.034 0.000 1.391 278 Y CB 1.603 40.041 38.460 -0.037 0.000 1.306 278 Y HN 0.623 nan 8.280 nan 0.000 0.558 279 S N 4.037 119.285 115.700 -0.754 0.000 2.927 279 S HA 0.027 4.533 4.470 0.060 0.000 0.136 279 S C 0.098 174.469 174.600 -0.382 0.000 0.831 279 S CA -0.159 57.851 58.200 -0.317 0.000 0.882 279 S CB -0.839 62.258 63.200 -0.172 0.000 1.612 279 S HN 0.993 nan 8.310 nan 0.000 0.579 280 D N 3.164 123.342 120.400 -0.371 0.000 2.412 280 D HA -0.196 4.480 4.640 0.060 0.000 0.191 280 D C 0.963 177.196 176.300 -0.112 0.000 1.019 280 D CA 2.254 56.157 54.000 -0.163 0.000 0.866 280 D CB -0.384 40.461 40.800 0.075 0.000 0.966 280 D HN 0.926 nan 8.370 nan 0.000 0.459 281 A N 0.657 123.444 122.820 -0.056 0.000 2.511 281 A HA 0.075 4.431 4.320 0.060 0.000 0.242 281 A C 0.253 177.789 177.584 -0.080 0.000 1.069 281 A CA -0.189 51.817 52.037 -0.051 0.000 0.763 281 A CB 0.233 19.216 19.000 -0.029 0.000 1.001 281 A HN 0.292 nan 8.150 nan 0.000 0.498 282 Q N 2.307 122.065 119.800 -0.070 0.000 2.362 282 Q HA 0.033 4.409 4.340 0.060 0.000 0.305 282 Q C -1.887 174.070 176.000 -0.072 0.000 1.120 282 Q CA -0.293 55.468 55.803 -0.070 0.000 1.011 282 Q CB 0.013 28.718 28.738 -0.055 0.000 1.048 282 Q HN 0.580 nan 8.270 nan 0.000 0.386 283 P HA 0.143 nan 4.420 nan 0.000 0.278 283 P C -0.910 176.394 177.300 0.006 0.000 1.266 283 P CA -0.297 62.759 63.100 -0.073 0.000 0.807 283 P CB 1.045 32.693 31.700 -0.085 0.000 1.094 284 H N 0.899 119.891 119.070 -0.130 0.000 2.651 284 H HA 0.269 4.861 4.556 0.060 0.000 0.252 284 H C -0.355 174.934 175.328 -0.065 0.000 1.365 284 H CA -0.759 55.241 56.048 -0.081 0.000 1.539 284 H CB 0.170 29.887 29.762 -0.075 0.000 1.621 284 H HN 0.084 nan 8.280 nan 0.000 0.526 285 I N 3.078 123.706 120.570 0.097 0.000 2.618 285 I HA 0.029 4.235 4.170 0.060 0.000 0.284 285 I C 0.316 176.441 176.117 0.013 0.000 1.146 285 I CA 0.546 61.839 61.300 -0.011 0.000 1.425 285 I CB 0.704 38.724 38.000 0.033 0.000 1.383 285 I HN 0.711 nan 8.210 nan 0.000 0.562 286 Q N 4.245 123.963 119.800 -0.138 0.000 2.456 286 Q HA 0.452 4.828 4.340 0.060 0.000 0.283 286 Q C -1.771 174.106 176.000 -0.205 0.000 1.084 286 Q CA -0.646 55.117 55.803 -0.068 0.000 0.801 286 Q CB 2.671 31.336 28.738 -0.121 0.000 1.434 286 Q HN 0.515 nan 8.270 nan 0.000 0.419 287 W N 2.411 123.704 121.300 -0.012 0.000 2.411 287 W HA 0.488 5.184 4.660 0.060 0.000 0.317 287 W C -0.879 175.584 176.519 -0.094 0.000 1.030 287 W CA -0.252 57.082 57.345 -0.019 0.000 1.239 287 W CB 0.878 30.371 29.460 0.055 0.000 1.304 287 W HN 0.318 nan 8.180 nan 0.000 0.437 288 L N 3.156 124.341 121.223 -0.063 0.000 2.387 288 L HA 0.624 5.000 4.340 0.060 0.000 0.266 288 L C -0.046 176.632 176.870 -0.321 0.000 1.059 288 L CA -1.340 53.374 54.840 -0.210 0.000 0.801 288 L CB 1.392 43.238 42.059 -0.356 0.000 1.223 288 L HN 0.098 nan 8.230 nan 0.000 0.456 289 K N 0.045 120.203 120.400 -0.403 0.000 2.579 289 K HA 0.247 4.603 4.320 0.060 0.000 0.250 289 K C -0.430 175.937 176.600 -0.387 0.000 0.952 289 K CA -0.330 55.657 56.287 -0.501 0.000 0.857 289 K CB 0.572 32.831 32.500 -0.401 0.000 1.123 289 K HN 0.359 nan 8.250 nan 0.000 0.433 290 H N 3.424 122.348 119.070 -0.244 0.000 4.160 290 H HA 0.035 4.628 4.556 0.060 0.000 0.191 290 H C 0.244 175.537 175.328 -0.058 0.000 1.546 290 H CA 0.138 56.100 56.048 -0.143 0.000 1.415 290 H CB -0.509 29.140 29.762 -0.187 0.000 1.703 290 H HN 0.325 nan 8.280 nan 0.000 0.771 291 V N 1.456 121.391 119.914 0.034 0.000 3.287 291 V HA -0.038 4.119 4.120 0.060 0.000 0.306 291 V C 0.723 176.880 176.094 0.106 0.000 1.103 291 V CA -0.017 62.309 62.300 0.044 0.000 1.159 291 V CB 1.151 32.968 31.823 -0.010 0.000 1.036 291 V HN 0.652 nan 8.190 nan 0.000 0.487 292 E N 4.014 124.248 120.200 0.057 0.000 2.346 292 E HA 0.315 4.701 4.350 0.060 0.000 0.239 292 E C -1.004 175.546 176.600 -0.083 0.000 0.943 292 E CA -0.632 55.807 56.400 0.064 0.000 0.751 292 E CB 1.442 31.196 29.700 0.089 0.000 1.241 292 E HN 0.599 nan 8.360 nan 0.000 0.423 293 V N 4.941 124.642 119.914 -0.354 0.000 2.539 293 V HA -0.146 4.010 4.120 0.060 0.000 0.300 293 V C 0.601 176.556 176.094 -0.233 0.000 1.019 293 V CA 0.620 62.619 62.300 -0.502 0.000 1.160 293 V CB -0.464 30.629 31.823 -1.217 0.000 0.901 293 V HN 0.851 nan 8.190 nan 0.000 0.481 294 N N 4.940 123.556 118.700 -0.140 0.000 2.984 294 N HA -0.240 4.536 4.740 0.060 0.000 0.307 294 N C 1.100 176.594 175.510 -0.026 0.000 1.085 294 N CA 0.535 53.546 53.050 -0.065 0.000 0.820 294 N CB -0.409 38.044 38.487 -0.058 0.000 0.977 294 N HN 1.146 nan 8.380 nan 0.000 0.615 295 G N -0.160 108.640 108.800 0.000 0.000 3.178 295 G HA2 -0.243 3.753 3.960 0.060 0.000 0.200 295 G HA3 -0.243 3.753 3.960 0.060 0.000 0.200 295 G C -0.080 174.858 174.900 0.062 0.000 1.831 295 G CA 0.102 45.220 45.100 0.030 0.000 1.470 295 G HN 0.593 nan 8.290 nan 0.000 0.591 296 S N 0.228 115.990 115.700 0.103 0.000 2.638 296 S HA 0.646 5.152 4.470 0.060 0.000 0.298 296 S C 0.950 175.704 174.600 0.257 0.000 1.111 296 S CA 0.383 58.675 58.200 0.154 0.000 1.027 296 S CB 1.765 65.057 63.200 0.153 0.000 1.064 296 S HN 0.502 nan 8.310 nan 0.000 0.525 297 K N 1.894 122.423 120.400 0.216 0.000 2.314 297 K HA 0.199 4.555 4.320 0.060 0.000 0.198 297 K C -0.313 176.412 176.600 0.208 0.000 1.045 297 K CA 0.547 56.992 56.287 0.262 0.000 0.988 297 K CB 0.045 32.633 32.500 0.147 0.000 0.783 297 K HN 0.484 nan 8.250 nan 0.000 0.484 298 V N 1.071 121.006 119.914 0.036 0.000 2.448 298 V HA 0.437 4.593 4.120 0.060 0.000 0.295 298 V C 0.581 176.444 176.094 -0.385 0.000 1.025 298 V CA -0.903 61.247 62.300 -0.250 0.000 0.859 298 V CB 1.314 33.061 31.823 -0.126 0.000 0.988 298 V HN 0.255 nan 8.190 nan 0.000 0.431 299 G N 4.162 112.399 108.800 -0.938 0.000 2.547 299 G HA2 0.452 4.448 3.960 0.060 0.000 0.291 299 G HA3 0.452 4.448 3.960 0.060 0.000 0.291 299 G C -1.770 173.006 174.900 -0.208 0.000 1.211 299 G CA -1.398 43.380 45.100 -0.535 0.000 0.950 299 G HN 0.589 nan 8.290 nan 0.000 0.504 300 P HA -0.050 nan 4.420 nan 0.000 0.229 300 P C 0.531 177.795 177.300 -0.059 0.000 1.147 300 P CA 1.017 64.095 63.100 -0.037 0.000 0.766 300 P CB 0.258 31.961 31.700 0.004 0.000 0.775 301 D N -2.321 118.019 120.400 -0.101 0.000 2.349 301 D HA 0.112 4.789 4.640 0.060 0.000 0.214 301 D C 1.744 177.984 176.300 -0.099 0.000 1.063 301 D CA 0.689 54.635 54.000 -0.090 0.000 0.847 301 D CB -0.014 40.727 40.800 -0.098 0.000 0.933 301 D HN 0.114 nan 8.370 nan 0.000 0.513 302 G N 1.698 110.431 108.800 -0.112 0.000 2.228 302 G HA2 -0.304 3.692 3.960 0.060 0.000 0.270 302 G HA3 -0.304 3.692 3.960 0.060 0.000 0.270 302 G C 0.694 175.527 174.900 -0.111 0.000 0.976 302 G CA 1.126 46.169 45.100 -0.095 0.000 0.636 302 G HN 0.450 nan 8.290 nan 0.000 0.542 303 T N -0.336 114.131 114.554 -0.145 0.000 2.829 303 T HA 0.630 5.016 4.350 0.060 0.000 0.282 303 T C -2.265 172.311 174.700 -0.208 0.000 0.990 303 T CA -1.763 60.255 62.100 -0.137 0.000 1.028 303 T CB 2.577 71.375 68.868 -0.117 0.000 0.951 303 T HN 0.053 nan 8.240 nan 0.000 0.460 304 P HA 0.041 nan 4.420 nan 0.000 0.266 304 P C -0.864 176.392 177.300 -0.074 0.000 1.186 304 P CA 0.006 63.055 63.100 -0.085 0.000 0.767 304 P CB 0.099 31.835 31.700 0.059 0.000 0.820 305 Y N 0.886 121.218 120.300 0.053 0.000 2.316 305 Y HA 0.405 4.991 4.550 0.060 0.000 0.331 305 Y C 1.103 177.006 175.900 0.005 0.000 1.083 305 Y CA -0.210 57.899 58.100 0.015 0.000 1.206 305 Y CB 0.869 39.337 38.460 0.012 0.000 1.195 305 Y HN 0.153 nan 8.280 nan 0.000 0.497 306 V N -0.744 119.228 119.914 0.097 0.000 3.181 306 V HA 0.878 5.035 4.120 0.060 0.000 0.307 306 V C -0.785 175.270 176.094 -0.064 0.000 1.310 306 V CA -0.942 61.315 62.300 -0.071 0.000 1.067 306 V CB 1.960 33.630 31.823 -0.255 0.000 1.081 306 V HN 0.688 nan 8.190 nan 0.000 0.453 307 T N -1.677 112.808 114.554 -0.114 0.000 3.032 307 T HA 0.699 5.085 4.350 0.060 0.000 0.312 307 T C -0.536 174.118 174.700 -0.076 0.000 1.078 307 T CA -0.581 61.474 62.100 -0.074 0.000 1.028 307 T CB 1.139 69.973 68.868 -0.058 0.000 1.091 307 T HN 1.207 nan 8.240 nan 0.000 0.457 308 V N 3.562 123.453 119.914 -0.039 0.000 2.872 308 V HA 0.253 4.409 4.120 0.060 0.000 0.307 308 V C 0.377 176.479 176.094 0.015 0.000 1.072 308 V CA -0.254 62.043 62.300 -0.005 0.000 1.148 308 V CB 0.254 32.089 31.823 0.019 0.000 0.954 308 V HN 0.779 nan 8.190 nan 0.000 0.490 309 L N 4.010 125.269 121.223 0.061 0.000 2.329 309 L HA 0.385 4.761 4.340 0.060 0.000 0.279 309 L C 1.108 178.022 176.870 0.074 0.000 1.014 309 L CA -1.100 53.778 54.840 0.063 0.000 0.814 309 L CB 1.816 43.929 42.059 0.089 0.000 1.257 309 L HN 0.676 nan 8.230 nan 0.000 0.424 310 K N 0.760 121.188 120.400 0.047 0.000 2.128 310 K HA -0.310 4.046 4.320 0.060 0.000 0.220 310 K C 0.989 177.614 176.600 0.043 0.000 1.049 310 K CA 2.619 58.929 56.287 0.038 0.000 0.948 310 K CB -0.955 31.559 32.500 0.024 0.000 0.742 310 K HN 0.978 nan 8.250 nan 0.000 0.465 311 T N -7.235 107.340 114.554 0.036 0.000 5.281 311 T HA 0.033 4.419 4.350 0.060 0.000 0.266 311 T C 1.182 175.862 174.700 -0.032 0.000 2.220 311 T CA 0.965 63.078 62.100 0.021 0.000 3.809 311 T CB -1.957 66.932 68.868 0.035 0.000 0.169 311 T HN 1.310 nan 8.240 nan 0.000 0.622 312 A N 0.566 123.370 122.820 -0.028 0.000 3.768 312 A HA 0.259 4.615 4.320 0.060 0.000 0.270 312 A C 2.031 179.570 177.584 -0.076 0.000 1.019 312 A CA 2.622 54.627 52.037 -0.053 0.000 1.058 312 A CB -1.950 17.001 19.000 -0.080 0.000 1.085 312 A HN 2.644 nan 8.150 nan 0.000 0.857 313 G N -3.513 105.250 108.800 -0.061 0.000 2.649 313 G HA2 0.769 4.765 3.960 0.060 0.000 0.078 313 G HA3 0.769 4.765 3.960 0.060 0.000 0.078 313 G C -0.011 174.863 174.900 -0.043 0.000 1.110 313 G CA 1.449 46.510 45.100 -0.065 0.000 1.269 313 G HN 2.080 nan 8.290 nan 0.000 0.581 314 A N -2.289 120.504 122.820 -0.044 0.000 4.208 314 A HA 0.849 5.205 4.320 0.060 0.000 0.243 314 A C 1.356 178.924 177.584 -0.026 0.000 0.946 314 A CA 1.341 53.361 52.037 -0.028 0.000 0.652 314 A CB -0.616 18.368 19.000 -0.026 0.000 1.617 314 A HN 1.763 nan 8.150 nan 0.000 0.824 315 N N -1.515 117.172 118.700 -0.022 0.000 2.178 315 N HA 0.258 5.034 4.740 0.060 0.000 0.189 315 N C 1.389 176.880 175.510 -0.032 0.000 1.048 315 N CA 3.173 56.210 53.050 -0.021 0.000 0.855 315 N CB -1.311 37.167 38.487 -0.016 0.000 1.028 315 N HN 1.483 nan 8.380 nan 0.000 0.441 316 T N -0.914 113.622 114.554 -0.030 0.000 13.732 316 T HA -0.342 4.044 4.350 0.060 0.000 0.419 316 T C 1.666 176.345 174.700 -0.034 0.000 1.441 316 T CA 2.984 65.064 62.100 -0.032 0.000 2.344 316 T CB -2.068 66.778 68.868 -0.038 0.000 2.781 316 T HN 0.674 nan 8.240 nan 0.000 0.464 317 T N 2.563 117.092 114.554 -0.041 0.000 2.067 317 T HA -0.182 4.204 4.350 0.060 0.000 0.177 317 T C 0.702 175.371 174.700 -0.050 0.000 1.812 317 T CA 2.050 64.123 62.100 -0.046 0.000 1.130 317 T CB -0.536 68.295 68.868 -0.062 0.000 0.859 317 T HN 0.737 nan 8.240 nan 0.000 0.386 318 D N 0.665 121.020 120.400 -0.076 0.000 2.344 318 D HA 0.211 4.887 4.640 0.060 0.000 0.239 318 D C 0.356 176.626 176.300 -0.051 0.000 1.064 318 D CA -0.397 53.563 54.000 -0.067 0.000 0.829 318 D CB 1.320 42.062 40.800 -0.098 0.000 1.129 318 D HN 0.066 nan 8.370 nan 0.000 0.506 319 K N 2.165 122.545 120.400 -0.033 0.000 2.525 319 K HA -0.044 4.312 4.320 0.060 0.000 0.192 319 K C 0.969 177.557 176.600 -0.020 0.000 1.029 319 K CA 0.509 56.782 56.287 -0.023 0.000 1.029 319 K CB 0.314 32.803 32.500 -0.018 0.000 0.814 319 K HN 0.642 nan 8.250 nan 0.000 0.503 320 E N 0.070 120.256 120.200 -0.024 0.000 2.465 320 E HA 0.189 4.576 4.350 0.060 0.000 0.209 320 E C 0.772 177.364 176.600 -0.013 0.000 0.951 320 E CA -0.048 56.343 56.400 -0.015 0.000 0.997 320 E CB 0.272 29.968 29.700 -0.007 0.000 1.025 320 E HN 0.138 nan 8.360 nan 0.000 0.500 321 L N 0.120 121.321 121.223 -0.036 0.000 2.492 321 L HA 0.533 4.909 4.340 0.060 0.000 0.263 321 L C -0.409 176.470 176.870 0.014 0.000 1.062 321 L CA -0.784 54.034 54.840 -0.036 0.000 0.817 321 L CB 1.893 43.850 42.059 -0.171 0.000 1.441 321 L HN 0.136 nan 8.230 nan 0.000 0.493 322 E N 1.449 121.705 120.200 0.094 0.000 2.923 322 E HA 0.176 4.562 4.350 0.060 0.000 0.266 322 E C -1.015 175.784 176.600 0.332 0.000 1.157 322 E CA -0.105 56.429 56.400 0.224 0.000 0.795 322 E CB 1.866 31.747 29.700 0.302 0.000 1.454 322 E HN 0.261 nan 8.360 nan 0.000 0.386 323 V N 2.540 122.513 119.914 0.098 0.000 2.953 323 V HA 0.531 4.687 4.120 0.060 0.000 0.304 323 V C -0.496 175.394 176.094 -0.341 0.000 1.073 323 V CA -0.522 61.773 62.300 -0.008 0.000 1.064 323 V CB 1.389 33.222 31.823 0.017 0.000 1.047 323 V HN 0.512 nan 8.190 nan 0.000 0.478 324 L N 5.229 126.073 121.223 -0.632 0.000 2.406 324 L HA 0.729 5.106 4.340 0.060 0.000 0.272 324 L C -0.340 176.294 176.870 -0.392 0.000 0.980 324 L CA -0.049 54.356 54.840 -0.724 0.000 0.831 324 L CB 2.171 43.417 42.059 -1.356 0.000 1.253 324 L HN 0.812 nan 8.230 nan 0.000 0.406 325 S N 5.499 121.050 115.700 -0.248 0.000 2.474 325 S HA 0.617 5.123 4.470 0.060 0.000 0.320 325 S C -0.215 174.300 174.600 -0.141 0.000 1.067 325 S CA -0.779 57.300 58.200 -0.202 0.000 1.127 325 S CB 0.376 63.470 63.200 -0.177 0.000 0.971 325 S HN 0.650 nan 8.310 nan 0.000 0.472 326 L N 2.693 123.834 121.223 -0.137 0.000 2.439 326 L HA 0.432 4.808 4.340 0.060 0.000 0.261 326 L C 1.447 178.330 176.870 0.022 0.000 1.153 326 L CA -0.621 54.197 54.840 -0.036 0.000 0.808 326 L CB 0.462 42.495 42.059 -0.045 0.000 1.126 326 L HN 0.741 nan 8.230 nan 0.000 0.460 327 H N 0.369 119.398 119.070 -0.068 0.000 2.302 327 H HA 0.104 4.696 4.556 0.060 0.000 0.252 327 H C 1.165 176.453 175.328 -0.067 0.000 1.017 327 H CA 0.631 56.638 56.048 -0.068 0.000 1.404 327 H CB 0.295 30.028 29.762 -0.048 0.000 1.394 327 H HN 0.507 nan 8.280 nan 0.000 0.560 328 N N 1.493 120.134 118.700 -0.098 0.000 2.461 328 N HA -0.058 4.718 4.740 0.060 0.000 0.188 328 N C 0.043 175.481 175.510 -0.119 0.000 1.134 328 N CA 0.877 53.820 53.050 -0.178 0.000 0.878 328 N CB 0.305 38.704 38.487 -0.145 0.000 0.972 328 N HN 0.281 nan 8.380 nan 0.000 0.456 329 V N 0.446 120.314 119.914 -0.076 0.000 5.571 329 V HA -0.275 3.881 4.120 0.060 0.000 0.179 329 V C 0.478 176.480 176.094 -0.154 0.000 0.722 329 V CA 0.695 62.943 62.300 -0.088 0.000 0.545 329 V CB -3.158 28.594 31.823 -0.119 0.000 0.179 329 V HN 0.264 nan 8.190 nan 0.000 0.421 330 T N 0.199 114.699 114.554 -0.091 0.000 2.680 330 T HA 0.428 4.814 4.350 0.060 0.000 0.314 330 T C 0.106 174.736 174.700 -0.118 0.000 1.045 330 T CA 0.195 62.239 62.100 -0.093 0.000 1.025 330 T CB 0.150 69.060 68.868 0.070 0.000 1.000 330 T HN 0.455 nan 8.240 nan 0.000 0.535 331 F N 0.922 120.898 119.950 0.042 0.000 2.625 331 F HA 0.240 4.803 4.527 0.060 0.000 0.373 331 F C 1.606 177.447 175.800 0.068 0.000 1.158 331 F CA -0.168 57.866 58.000 0.056 0.000 1.354 331 F CB -1.014 38.013 39.000 0.045 0.000 1.692 331 F HN 0.662 nan 8.300 nan 0.000 0.634 332 E N -0.651 119.654 120.200 0.175 0.000 2.633 332 E HA 0.008 4.394 4.350 0.060 0.000 0.214 332 E C 0.230 176.920 176.600 0.149 0.000 0.898 332 E CA 0.247 56.739 56.400 0.152 0.000 1.422 332 E CB 0.401 30.174 29.700 0.121 0.000 1.398 332 E HN 0.403 nan 8.360 nan 0.000 0.752 333 D N 0.872 121.365 120.400 0.155 0.000 2.342 333 D HA 0.111 4.787 4.640 0.060 0.000 0.221 333 D C 1.229 177.719 176.300 0.318 0.000 1.101 333 D CA 0.136 54.283 54.000 0.244 0.000 0.837 333 D CB 0.445 41.373 40.800 0.213 0.000 0.938 333 D HN 0.063 nan 8.370 nan 0.000 0.508 334 A N 0.689 123.657 122.820 0.247 0.000 2.248 334 A HA 0.259 4.615 4.320 0.060 0.000 0.210 334 A C 1.655 179.467 177.584 0.380 0.000 1.174 334 A CA 0.687 52.891 52.037 0.278 0.000 0.750 334 A CB -0.694 18.450 19.000 0.240 0.000 0.780 334 A HN 0.285 nan 8.150 nan 0.000 0.478 335 G N -0.522 108.495 108.800 0.362 0.000 2.441 335 G HA2 0.290 4.287 3.960 0.060 0.000 0.258 335 G HA3 0.290 4.287 3.960 0.060 0.000 0.258 335 G C -0.025 174.973 174.900 0.164 0.000 1.487 335 G CA -0.239 45.029 45.100 0.281 0.000 1.058 335 G HN 0.409 nan 8.290 nan 0.000 0.552 336 E N -0.993 119.052 120.200 -0.258 0.000 2.183 336 E HA 0.417 4.803 4.350 0.060 0.000 0.271 336 E C -1.493 175.041 176.600 -0.110 0.000 0.919 336 E CA -0.592 55.421 56.400 -0.644 0.000 0.781 336 E CB 1.217 29.999 29.700 -1.530 0.000 1.140 336 E HN 0.266 nan 8.360 nan 0.000 0.402 337 Y N 1.237 121.343 120.300 -0.324 0.000 2.377 337 Y HA 0.349 4.935 4.550 0.060 0.000 0.339 337 Y C 0.200 175.990 175.900 -0.183 0.000 1.011 337 Y CA -0.706 57.298 58.100 -0.159 0.000 1.093 337 Y CB 2.231 40.663 38.460 -0.046 0.000 1.201 337 Y HN 0.283 nan 8.280 nan 0.000 0.455 338 T N 1.922 116.420 114.554 -0.093 0.000 2.863 338 T HA 0.350 4.736 4.350 0.060 0.000 0.285 338 T C -1.148 173.300 174.700 -0.420 0.000 1.009 338 T CA -0.597 61.377 62.100 -0.210 0.000 0.989 338 T CB 1.309 69.992 68.868 -0.309 0.000 1.004 338 T HN 0.763 nan 8.240 nan 0.000 0.455 339 C N 5.008 123.961 119.300 -0.578 0.000 2.271 339 C HA 0.662 5.158 4.460 0.060 0.000 0.323 339 C C -0.079 174.636 174.990 -0.458 0.000 1.245 339 C CA -0.803 57.632 59.018 -0.972 0.000 1.548 339 C CB -1.636 25.472 27.740 -1.053 0.000 2.214 339 C HN 0.934 nan 8.230 nan 0.000 0.477 340 L N 6.725 127.712 121.223 -0.394 0.000 2.321 340 L HA 0.502 4.878 4.340 0.060 0.000 0.272 340 L C 0.622 177.416 176.870 -0.126 0.000 1.050 340 L CA -0.102 54.638 54.840 -0.167 0.000 0.893 340 L CB 0.790 42.755 42.059 -0.157 0.000 1.272 340 L HN 0.930 nan 8.230 nan 0.000 0.435 341 A N 3.931 126.689 122.820 -0.103 0.000 2.437 341 A HA 0.543 4.899 4.320 0.060 0.000 0.303 341 A C 0.628 178.097 177.584 -0.192 0.000 1.324 341 A CA -0.073 51.884 52.037 -0.135 0.000 0.983 341 A CB 0.060 18.981 19.000 -0.131 0.000 1.142 341 A HN 0.731 nan 8.150 nan 0.000 0.541 342 G N 1.417 109.999 108.800 -0.363 0.000 2.562 342 G HA2 0.481 4.477 3.960 0.060 0.000 0.275 342 G HA3 0.481 4.477 3.960 0.060 0.000 0.275 342 G C -0.291 174.222 174.900 -0.645 0.000 1.196 342 G CA -0.447 44.048 45.100 -1.008 0.000 0.908 342 G HN 0.798 nan 8.290 nan 0.000 0.524 343 N N -1.764 116.498 118.700 -0.730 0.000 2.815 343 N HA 0.006 4.782 4.740 0.060 0.000 0.253 343 N C 1.167 176.540 175.510 -0.228 0.000 1.202 343 N CA 0.162 53.017 53.050 -0.326 0.000 0.925 343 N CB 1.432 39.794 38.487 -0.209 0.000 1.622 343 N HN 0.451 nan 8.380 nan 0.000 0.497 344 S N 2.058 117.688 115.700 -0.116 0.000 2.413 344 S HA -0.135 4.371 4.470 0.060 0.000 0.237 344 S C 0.830 175.409 174.600 -0.035 0.000 1.044 344 S CA 0.978 59.145 58.200 -0.056 0.000 1.024 344 S CB -0.491 62.690 63.200 -0.031 0.000 0.829 344 S HN 0.485 nan 8.310 nan 0.000 0.475 345 I N 2.322 122.867 120.570 -0.041 0.000 2.347 345 I HA 0.505 4.711 4.170 0.060 0.000 0.283 345 I C 1.034 177.142 176.117 -0.015 0.000 1.058 345 I CA -0.058 61.235 61.300 -0.013 0.000 1.202 345 I CB 0.426 38.428 38.000 0.002 0.000 1.386 345 I HN 0.425 nan 8.210 nan 0.000 0.475 346 G N 4.590 113.410 108.800 0.032 0.000 2.990 346 G HA2 -0.274 3.722 3.960 0.060 0.000 0.424 346 G HA3 -0.274 3.722 3.960 0.060 0.000 0.424 346 G C -0.594 174.343 174.900 0.061 0.000 1.484 346 G CA -0.421 44.752 45.100 0.121 0.000 0.986 346 G HN 0.363 nan 8.290 nan 0.000 0.557 347 F N 0.091 120.045 119.950 0.007 0.000 2.432 347 F HA 0.729 5.293 4.527 0.060 0.000 0.329 347 F C 0.893 176.707 175.800 0.023 0.000 1.076 347 F CA 0.052 58.058 58.000 0.009 0.000 1.018 347 F CB 2.189 41.196 39.000 0.011 0.000 1.201 347 F HN 0.644 nan 8.300 nan 0.000 0.489 348 S N 0.964 116.772 115.700 0.179 0.000 2.632 348 S HA 0.727 5.233 4.470 0.060 0.000 0.289 348 S C -1.454 173.250 174.600 0.174 0.000 1.115 348 S CA -0.367 57.895 58.200 0.104 0.000 0.889 348 S CB 1.290 64.501 63.200 0.019 0.000 1.116 348 S HN 0.925 nan 8.310 nan 0.000 0.486 349 H N 0.721 119.824 119.070 0.055 0.000 3.020 349 H HA 0.406 4.998 4.556 0.060 0.000 0.303 349 H C -2.041 173.467 175.328 0.300 0.000 1.332 349 H CA -0.648 55.425 56.048 0.041 0.000 1.282 349 H CB 0.392 30.166 29.762 0.021 0.000 1.928 349 H HN 0.656 nan 8.280 nan 0.000 0.519 350 H N 0.518 119.683 119.070 0.159 0.000 2.906 350 H HA 0.807 5.399 4.556 0.060 0.000 0.337 350 H C -0.584 174.790 175.328 0.076 0.000 1.257 350 H CA -0.379 55.730 56.048 0.101 0.000 1.192 350 H CB 2.219 31.989 29.762 0.014 0.000 1.912 350 H HN 0.714 nan 8.280 nan 0.000 0.573 351 S N -1.158 114.639 115.700 0.162 0.000 2.672 351 S HA 0.897 5.403 4.470 0.060 0.000 0.271 351 S C -1.407 173.186 174.600 -0.012 0.000 1.171 351 S CA -0.048 58.174 58.200 0.037 0.000 0.817 351 S CB 2.282 65.518 63.200 0.061 0.000 1.150 351 S HN 0.917 nan 8.310 nan 0.000 0.478 352 A N -0.096 122.642 122.820 -0.138 0.000 2.544 352 A HA 0.705 5.061 4.320 0.060 0.000 0.291 352 A C -2.643 174.780 177.584 -0.269 0.000 1.055 352 A CA -0.809 51.157 52.037 -0.118 0.000 0.651 352 A CB 0.496 19.374 19.000 -0.204 0.000 1.296 352 A HN 0.599 nan 8.150 nan 0.000 0.431 353 W N -0.529 120.756 121.300 -0.025 0.000 2.719 353 W HA 0.757 5.453 4.660 0.060 0.000 0.352 353 W C -0.348 176.246 176.519 0.125 0.000 1.085 353 W CA -0.470 56.919 57.345 0.073 0.000 1.187 353 W CB 1.875 31.388 29.460 0.087 0.000 1.417 353 W HN 0.744 nan 8.180 nan 0.000 0.557 354 L N 1.735 123.194 121.223 0.393 0.000 2.388 354 L HA 0.882 5.258 4.340 0.060 0.000 0.264 354 L C -1.616 175.403 176.870 0.248 0.000 0.998 354 L CA -0.817 54.189 54.840 0.277 0.000 0.817 354 L CB 1.880 44.012 42.059 0.122 0.000 1.338 354 L HN 0.223 nan 8.230 nan 0.000 0.414 355 V N 4.558 124.564 119.914 0.153 0.000 2.623 355 V HA 0.563 4.719 4.120 0.060 0.000 0.304 355 V C -0.789 175.334 176.094 0.049 0.000 1.054 355 V CA -0.534 61.844 62.300 0.129 0.000 0.882 355 V CB 2.202 34.098 31.823 0.121 0.000 1.002 355 V HN 0.618 nan 8.190 nan 0.000 0.424 356 V N 4.058 123.983 119.914 0.020 0.000 2.604 356 V HA 0.892 5.048 4.120 0.060 0.000 0.305 356 V C -0.878 175.180 176.094 -0.061 0.000 1.043 356 V CA -0.631 61.594 62.300 -0.124 0.000 0.888 356 V CB 1.456 33.073 31.823 -0.343 0.000 0.995 356 V HN 0.623 nan 8.190 nan 0.000 0.429 357 L N 4.689 125.899 121.223 -0.022 0.000 2.230 357 L HA 0.821 5.197 4.340 0.060 0.000 0.255 357 L C -1.960 175.079 176.870 0.283 0.000 1.039 357 L CA -2.070 52.929 54.840 0.264 0.000 0.846 357 L CB 0.946 43.101 42.059 0.161 0.000 1.419 357 L HN 0.412 nan 8.230 nan 0.000 0.435 358 P HA 0.048 nan 4.420 nan 0.000 0.323 358 P C -0.129 177.253 177.300 0.137 0.000 1.435 358 P CA 0.693 63.975 63.100 0.303 0.000 0.853 358 P CB 0.419 32.234 31.700 0.191 0.000 2.066 359 A N -2.220 120.655 122.820 0.093 0.000 2.600 359 A HA 0.169 4.525 4.320 0.060 0.000 0.252 359 A C 1.265 178.871 177.584 0.036 0.000 1.200 359 A CA -0.092 51.977 52.037 0.053 0.000 0.981 359 A CB 0.043 19.070 19.000 0.044 0.000 1.207 359 A HN 0.222 nan 8.150 nan 0.000 0.577 360 E N -0.494 119.728 120.200 0.038 0.000 2.645 360 E HA 0.525 4.911 4.350 0.060 0.000 0.198 360 E C 1.025 177.639 176.600 0.024 0.000 1.091 360 E CA 1.296 57.711 56.400 0.026 0.000 1.096 360 E CB -0.790 28.922 29.700 0.021 0.000 2.013 360 E HN 0.982 nan 8.360 nan 0.000 0.537 361 E N 0.817 121.033 120.200 0.026 0.000 6.131 361 E HA -0.136 4.250 4.350 0.060 0.000 0.543 361 E C 0.249 176.859 176.600 0.016 0.000 1.387 361 E CA 0.633 57.046 56.400 0.023 0.000 2.998 361 E CB -1.633 28.080 29.700 0.022 0.000 0.885 361 E HN 0.198 nan 8.360 nan 0.000 0.280 362 E N 0.000 120.208 120.200 0.014 0.000 2.725 362 E HA 0.000 4.386 4.350 0.060 0.000 0.291 362 E CA 0.000 56.406 56.400 0.010 0.000 0.976 362 E CB 0.000 29.705 29.700 0.009 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440