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 3e6p_1_L DATA FIRST_RESID 169 DATA SEQUENCE QcVPDRGQQY QGRLAVTTHG LPcLAWASAQ AKALSKHQDF NSAVQLVENF DATA SEQUENCE cRNPDGDEEG VWcYVAGKPG DFGYcDLNYc EEAVEEETGD GLDEDSDRAI DATA SEQUENCE EGRTATSEYQ TFFNPRTFXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXCGLRPLFE KKSLED 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 169 Q HA 0.000 nan 4.340 nan 0.000 0.214 169 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 169 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 169 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 170 c N 0.681 119.281 118.600 0.001 0.000 2.382 170 c HA 0.889 5.458 4.570 -0.001 0.000 0.327 170 c C 0.498 174.598 174.090 0.017 0.000 1.250 170 c CA -0.963 55.363 56.329 -0.005 0.000 1.707 170 c CB 0.766 43.282 42.510 0.010 0.000 2.272 170 c HN 0.217 nan 8.230 nan 0.000 0.506 171 V N 5.419 125.329 119.914 -0.006 0.000 2.572 171 V HA 0.369 4.488 4.120 -0.001 0.000 0.291 171 V C -1.343 174.844 176.094 0.154 0.000 1.039 171 V CA -0.206 62.131 62.300 0.062 0.000 1.055 171 V CB 0.564 32.373 31.823 -0.023 0.000 0.969 171 V HN 0.903 nan 8.190 nan 0.000 0.482 172 P HA 0.331 nan 4.420 nan 0.000 0.292 172 P C -0.336 177.045 177.300 0.135 0.000 1.304 172 P CA -0.427 62.749 63.100 0.128 0.000 0.848 172 P CB 0.577 32.325 31.700 0.080 0.000 1.260 173 D N -0.150 120.303 120.400 0.087 0.000 2.686 173 D HA -0.217 4.422 4.640 -0.001 0.000 0.235 173 D C -0.217 176.124 176.300 0.068 0.000 1.160 173 D CA 0.765 54.802 54.000 0.063 0.000 0.645 173 D CB -1.479 39.356 40.800 0.058 0.000 1.039 173 D HN 0.487 nan 8.370 nan 0.000 0.423 174 R N -1.536 118.987 120.500 0.037 0.000 3.484 174 R HA -0.167 4.172 4.340 -0.001 0.000 0.260 174 R C 1.372 177.734 176.300 0.103 0.000 1.053 174 R CA 1.062 57.126 56.100 -0.059 0.000 0.703 174 R CB -2.259 27.991 30.300 -0.083 0.000 1.089 174 R HN 0.893 nan 8.270 nan 0.000 0.459 175 G N -0.015 108.956 108.800 0.285 0.000 2.321 175 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.287 175 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.287 175 G C 0.703 175.723 174.900 0.200 0.000 1.018 175 G CA 0.736 46.020 45.100 0.308 0.000 0.855 175 G HN 0.602 nan 8.290 nan 0.000 0.507 176 Q N -1.261 118.618 119.800 0.132 0.000 2.187 176 Q HA -0.014 4.325 4.340 -0.001 0.000 0.199 176 Q C 0.936 176.979 176.000 0.072 0.000 0.957 176 Q CA 1.010 56.861 55.803 0.080 0.000 0.857 176 Q CB 0.124 28.894 28.738 0.053 0.000 0.929 176 Q HN 0.769 nan 8.270 nan 0.000 0.453 177 Q N 0.201 120.055 119.800 0.090 0.000 2.296 177 Q HA 0.387 4.726 4.340 -0.001 0.000 0.257 177 Q C -1.454 174.643 176.000 0.161 0.000 0.942 177 Q CA -0.003 55.847 55.803 0.080 0.000 0.939 177 Q CB 0.928 29.698 28.738 0.052 0.000 1.198 177 Q HN 0.134 nan 8.270 nan 0.000 0.429 178 Y N 0.703 121.007 120.300 0.007 0.000 2.318 178 Y HA 0.152 4.701 4.550 -0.001 0.000 0.317 178 Y C -1.345 174.559 175.900 0.008 0.000 1.290 178 Y CA -0.318 57.789 58.100 0.012 0.000 1.177 178 Y CB 1.139 39.618 38.460 0.030 0.000 1.307 178 Y HN 0.653 nan 8.280 nan 0.000 0.428 179 Q N 4.094 123.429 119.800 -0.775 0.000 2.084 179 Q HA 0.350 4.690 4.340 -0.001 0.000 0.230 179 Q C 0.543 176.184 176.000 -0.598 0.000 0.806 179 Q CA -0.075 55.444 55.803 -0.473 0.000 1.083 179 Q CB 1.896 30.492 28.738 -0.237 0.000 1.208 179 Q HN 0.773 nan 8.270 nan 0.000 0.462 180 G N 1.472 109.468 108.800 -1.340 0.000 2.535 180 G HA2 0.138 4.098 3.960 -0.001 0.000 0.282 180 G HA3 0.138 4.098 3.960 -0.001 0.000 0.282 180 G C 0.637 175.325 174.900 -0.354 0.000 1.350 180 G CA -0.486 44.180 45.100 -0.723 0.000 1.039 180 G HN 0.286 nan 8.290 nan 0.000 0.509 181 R N -1.087 119.189 120.500 -0.375 0.000 2.365 181 R HA 0.165 4.504 4.340 -0.001 0.000 0.223 181 R C 0.301 176.186 176.300 -0.691 0.000 0.899 181 R CA -0.541 55.025 56.100 -0.891 0.000 1.059 181 R CB -0.367 29.612 30.300 -0.534 0.000 1.086 181 R HN 0.262 nan 8.270 nan 0.000 0.522 182 L N 2.353 123.481 121.223 -0.159 0.000 2.584 182 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 182 L C 0.356 177.239 176.870 0.021 0.000 1.195 182 L CA 0.468 55.288 54.840 -0.034 0.000 0.920 182 L CB 1.041 43.123 42.059 0.039 0.000 1.173 182 L HN 0.330 nan 8.230 nan 0.000 0.489 183 A N 4.803 127.637 122.820 0.023 0.000 2.594 183 A HA 0.514 4.833 4.320 -0.001 0.000 0.292 183 A C -0.571 177.053 177.584 0.066 0.000 1.026 183 A CA -0.121 51.980 52.037 0.107 0.000 0.983 183 A CB 0.353 19.450 19.000 0.163 0.000 1.233 183 A HN 0.503 nan 8.150 nan 0.000 0.519 184 V N 1.186 121.131 119.914 0.051 0.000 2.733 184 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 184 V C 0.259 176.391 176.094 0.063 0.000 1.084 184 V CA 0.143 62.472 62.300 0.047 0.000 0.905 184 V CB 2.102 33.946 31.823 0.034 0.000 1.010 184 V HN 0.626 nan 8.190 nan 0.000 0.424 185 T N 2.142 116.741 114.554 0.075 0.000 2.813 185 T HA 0.137 4.486 4.350 -0.001 0.000 0.297 185 T C 1.301 176.077 174.700 0.128 0.000 1.036 185 T CA 0.508 62.674 62.100 0.110 0.000 1.044 185 T CB 0.927 69.852 68.868 0.095 0.000 0.993 185 T HN 0.816 nan 8.240 nan 0.000 0.535 186 T N 0.362 115.019 114.554 0.172 0.000 2.802 186 T HA -0.178 4.172 4.350 -0.001 0.000 0.269 186 T C 1.237 175.978 174.700 0.068 0.000 1.062 186 T CA 1.534 63.711 62.100 0.129 0.000 1.133 186 T CB -0.619 68.342 68.868 0.156 0.000 0.852 186 T HN 0.760 nan 8.240 nan 0.000 0.485 187 H N 0.438 119.521 119.070 0.022 0.000 2.592 187 H HA 0.333 4.888 4.556 -0.001 0.000 0.291 187 H C 1.749 177.081 175.328 0.006 0.000 1.052 187 H CA -0.003 56.050 56.048 0.008 0.000 1.175 187 H CB -0.328 29.430 29.762 -0.006 0.000 1.378 187 H HN 0.499 nan 8.280 nan 0.000 0.576 188 G N 1.546 110.402 108.800 0.093 0.000 2.321 188 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 188 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 188 G C -0.059 174.877 174.900 0.059 0.000 1.018 188 G CA 0.022 45.157 45.100 0.059 0.000 0.855 188 G HN 0.136 nan 8.290 nan 0.000 0.507 189 L N 1.273 122.538 121.223 0.070 0.000 2.334 189 L HA 0.530 4.869 4.340 -0.001 0.000 0.277 189 L C -1.530 175.361 176.870 0.035 0.000 1.075 189 L CA -2.694 52.172 54.840 0.043 0.000 0.804 189 L CB 1.129 43.205 42.059 0.029 0.000 1.174 189 L HN -0.025 nan 8.230 nan 0.000 0.438 190 P HA 0.113 nan 4.420 nan 0.000 0.282 190 P C -0.652 176.654 177.300 0.011 0.000 1.262 190 P CA -0.534 62.581 63.100 0.024 0.000 0.773 190 P CB 0.574 32.287 31.700 0.022 0.000 0.879 191 c N 4.451 123.054 118.600 0.005 0.000 2.596 191 c HA 0.066 4.635 4.570 -0.001 0.000 0.414 191 c C 1.337 175.382 174.090 -0.074 0.000 1.396 191 c CA 0.031 56.328 56.329 -0.052 0.000 1.698 191 c CB -1.461 41.009 42.510 -0.067 0.000 2.572 191 c HN 0.512 nan 8.230 nan 0.000 0.604 192 L N 3.404 124.566 121.223 -0.101 0.000 2.472 192 L HA 0.414 4.754 4.340 -0.001 0.000 0.260 192 L C 0.841 177.601 176.870 -0.183 0.000 1.209 192 L CA 0.528 55.314 54.840 -0.090 0.000 0.817 192 L CB 0.306 42.342 42.059 -0.039 0.000 1.106 192 L HN 0.813 nan 8.230 nan 0.000 0.479 193 A N 2.086 124.844 122.820 -0.103 0.000 2.404 193 A HA 0.112 4.431 4.320 -0.001 0.000 0.273 193 A C 0.427 177.991 177.584 -0.033 0.000 1.144 193 A CA -0.203 51.785 52.037 -0.080 0.000 0.806 193 A CB -0.426 18.564 19.000 -0.017 0.000 1.080 193 A HN 0.861 nan 8.150 nan 0.000 0.509 194 W N 2.366 123.677 121.300 0.019 0.000 2.341 194 W HA -0.166 4.493 4.660 -0.001 0.000 0.283 194 W C 2.080 178.620 176.519 0.035 0.000 1.215 194 W CA 1.436 58.806 57.345 0.043 0.000 1.211 194 W CB 0.089 29.521 29.460 -0.046 0.000 1.131 194 W HN 0.776 nan 8.180 nan 0.000 0.552 195 A N -0.323 122.627 122.820 0.217 0.000 2.218 195 A HA 0.077 4.397 4.320 -0.001 0.000 0.209 195 A C 1.358 178.985 177.584 0.072 0.000 1.168 195 A CA 0.556 52.665 52.037 0.120 0.000 0.804 195 A CB -0.687 18.355 19.000 0.070 0.000 0.834 195 A HN 0.048 nan 8.150 nan 0.000 0.482 196 S N -0.532 115.202 115.700 0.056 0.000 2.576 196 S HA 0.371 4.841 4.470 -0.001 0.000 0.272 196 S C 1.401 176.006 174.600 0.008 0.000 1.352 196 S CA 0.155 58.366 58.200 0.017 0.000 1.021 196 S CB 0.979 64.175 63.200 -0.006 0.000 0.887 196 S HN 0.888 nan 8.310 nan 0.000 0.542 197 A N 2.766 125.583 122.820 -0.007 0.000 1.845 197 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 197 A C 2.311 179.871 177.584 -0.041 0.000 1.195 197 A CA 1.736 53.764 52.037 -0.015 0.000 0.616 197 A CB -1.361 17.631 19.000 -0.014 0.000 0.832 197 A HN 1.043 nan 8.150 nan 0.000 0.443 198 Q N -0.591 119.177 119.800 -0.055 0.000 2.181 198 Q HA -0.056 4.284 4.340 -0.001 0.000 0.205 198 Q C 1.968 177.861 176.000 -0.179 0.000 0.980 198 Q CA 1.654 57.403 55.803 -0.090 0.000 0.862 198 Q CB -0.579 28.116 28.738 -0.072 0.000 0.905 198 Q HN 0.516 nan 8.270 nan 0.000 0.429 199 A N 1.236 123.944 122.820 -0.186 0.000 2.015 199 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 199 A C 1.941 179.427 177.584 -0.163 0.000 1.163 199 A CA 1.329 53.168 52.037 -0.331 0.000 0.646 199 A CB -0.199 18.757 19.000 -0.073 0.000 0.806 199 A HN 0.320 nan 8.150 nan 0.000 0.448 200 K N -0.625 119.750 120.400 -0.041 0.000 2.098 200 K HA 0.145 4.464 4.320 -0.001 0.000 0.203 200 K C 2.355 178.936 176.600 -0.032 0.000 1.051 200 K CA 0.723 57.026 56.287 0.026 0.000 0.957 200 K CB -0.247 32.273 32.500 0.033 0.000 0.738 200 K HN 0.377 nan 8.250 nan 0.000 0.447 201 A N 1.624 124.401 122.820 -0.071 0.000 1.927 201 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 201 A C 2.067 179.593 177.584 -0.097 0.000 1.185 201 A CA 1.638 53.623 52.037 -0.086 0.000 0.639 201 A CB -0.782 18.175 19.000 -0.071 0.000 0.820 201 A HN 0.194 nan 8.150 nan 0.000 0.451 202 L N -1.064 120.077 121.223 -0.137 0.000 2.179 202 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 202 L C 2.589 179.501 176.870 0.069 0.000 1.096 202 L CA 1.136 55.919 54.840 -0.095 0.000 0.779 202 L CB -0.188 41.665 42.059 -0.343 0.000 0.922 202 L HN 0.273 nan 8.230 nan 0.000 0.443 203 S N -0.615 115.164 115.700 0.132 0.000 2.489 203 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 203 S C 1.900 176.464 174.600 -0.059 0.000 0.995 203 S CA 0.537 58.887 58.200 0.249 0.000 0.934 203 S CB -0.054 63.482 63.200 0.560 0.000 0.771 203 S HN 0.262 nan 8.310 nan 0.000 0.522 204 K N 0.911 121.233 120.400 -0.130 0.000 2.089 204 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 204 K C 0.788 177.153 176.600 -0.392 0.000 1.048 204 K CA 1.351 57.455 56.287 -0.305 0.000 0.926 204 K CB -0.127 32.091 32.500 -0.470 0.000 0.714 204 K HN 0.482 nan 8.250 nan 0.000 0.448 205 H N -0.430 118.596 119.070 -0.074 0.000 2.592 205 H HA 0.200 4.755 4.556 -0.001 0.000 0.279 205 H C 0.118 175.358 175.328 -0.146 0.000 1.089 205 H CA -0.150 55.849 56.048 -0.082 0.000 1.150 205 H CB 0.500 30.238 29.762 -0.039 0.000 1.575 205 H HN 0.275 nan 8.280 nan 0.000 0.547 206 Q N 0.688 120.360 119.800 -0.213 0.000 2.185 206 Q HA 0.155 4.495 4.340 -0.001 0.000 0.225 206 Q C -0.407 175.320 176.000 -0.456 0.000 0.983 206 Q CA -0.479 55.089 55.803 -0.391 0.000 0.950 206 Q CB 1.259 29.593 28.738 -0.674 0.000 1.176 206 Q HN 0.032 nan 8.270 nan 0.000 0.510 207 D N 0.726 120.925 120.400 -0.335 0.000 2.485 207 D HA 0.232 4.872 4.640 -0.001 0.000 0.256 207 D C -1.488 174.852 176.300 0.066 0.000 1.141 207 D CA -0.277 53.650 54.000 -0.121 0.000 0.942 207 D CB -0.072 40.712 40.800 -0.028 0.000 1.003 207 D HN 0.137 nan 8.370 nan 0.000 0.507 208 F N 1.399 121.374 119.950 0.041 0.000 2.394 208 F HA 0.313 4.840 4.527 -0.000 0.000 0.340 208 F C 1.200 176.998 175.800 -0.004 0.000 1.105 208 F CA -1.345 56.668 58.000 0.021 0.000 1.124 208 F CB 0.630 39.632 39.000 0.003 0.000 1.145 208 F HN 0.203 nan 8.300 nan 0.000 0.505 209 N N 1.282 120.089 118.700 0.179 0.000 2.411 209 N HA 0.026 4.766 4.740 -0.001 0.000 0.259 209 N C 0.695 176.216 175.510 0.018 0.000 1.103 209 N CA -0.077 53.017 53.050 0.072 0.000 0.954 209 N CB 0.790 39.304 38.487 0.045 0.000 1.085 209 N HN 0.559 nan 8.380 nan 0.000 0.485 210 S N 3.167 118.879 115.700 0.020 0.000 2.374 210 S HA -0.208 4.261 4.470 -0.001 0.000 0.227 210 S C 1.754 176.335 174.600 -0.033 0.000 1.037 210 S CA 1.461 59.657 58.200 -0.007 0.000 1.024 210 S CB -0.245 62.957 63.200 0.003 0.000 0.861 210 S HN 0.808 nan 8.310 nan 0.000 0.456 211 A N 0.604 123.409 122.820 -0.025 0.000 2.292 211 A HA 0.143 4.462 4.320 -0.001 0.000 0.209 211 A C 0.510 178.060 177.584 -0.058 0.000 1.209 211 A CA 0.514 52.531 52.037 -0.032 0.000 0.746 211 A CB -0.289 18.701 19.000 -0.016 0.000 0.764 211 A HN 0.255 nan 8.150 nan 0.000 0.492 212 V N 1.993 121.851 119.914 -0.094 0.000 2.350 212 V HA 0.212 4.331 4.120 -0.001 0.000 0.285 212 V C -0.889 175.071 176.094 -0.224 0.000 1.014 212 V CA -0.877 61.328 62.300 -0.159 0.000 0.831 212 V CB 1.529 33.227 31.823 -0.208 0.000 1.000 212 V HN 0.473 nan 8.190 nan 0.000 0.433 213 Q N 4.849 124.523 119.800 -0.209 0.000 2.322 213 Q HA 0.363 4.702 4.340 -0.001 0.000 0.256 213 Q C -0.677 175.113 176.000 -0.351 0.000 0.960 213 Q CA -0.780 54.891 55.803 -0.220 0.000 0.934 213 Q CB 1.843 30.497 28.738 -0.140 0.000 1.200 213 Q HN 0.428 nan 8.270 nan 0.000 0.435 214 L N 3.875 124.829 121.223 -0.448 0.000 2.399 214 L HA 0.129 4.469 4.340 -0.001 0.000 0.257 214 L C -0.395 176.224 176.870 -0.419 0.000 1.236 214 L CA -0.214 54.176 54.840 -0.751 0.000 1.144 214 L CB 0.049 41.605 42.059 -0.838 0.000 1.379 214 L HN 0.312 nan 8.230 nan 0.000 0.414 215 V N 2.746 122.474 119.914 -0.310 0.000 2.408 215 V HA 0.302 4.421 4.120 -0.001 0.000 0.267 215 V C 0.937 176.826 176.094 -0.341 0.000 1.047 215 V CA -0.277 61.869 62.300 -0.257 0.000 0.937 215 V CB 0.571 32.244 31.823 -0.249 0.000 0.999 215 V HN 0.781 nan 8.190 nan 0.000 0.472 216 E N 4.832 124.882 120.200 -0.249 0.000 3.056 216 E HA -0.293 4.056 4.350 -0.001 0.000 0.385 216 E C 0.599 177.141 176.600 -0.097 0.000 1.474 216 E CA 2.011 58.210 56.400 -0.336 0.000 1.245 216 E CB -0.863 28.282 29.700 -0.925 0.000 1.631 216 E HN 0.991 nan 8.360 nan 0.000 0.513 217 N N 0.755 119.350 118.700 -0.175 0.000 2.517 217 N HA 0.179 4.918 4.740 -0.001 0.000 0.285 217 N C -1.049 174.649 175.510 0.314 0.000 1.528 217 N CA -0.235 52.799 53.050 -0.026 0.000 0.892 217 N CB -0.126 38.352 38.487 -0.014 0.000 1.356 217 N HN 0.088 nan 8.380 nan 0.000 0.495 218 F N 0.729 120.856 119.950 0.296 0.000 2.399 218 F HA 0.390 4.917 4.527 -0.001 0.000 0.334 218 F C 1.038 177.080 175.800 0.403 0.000 1.097 218 F CA -2.196 55.976 58.000 0.287 0.000 1.076 218 F CB 0.569 39.707 39.000 0.231 0.000 1.162 218 F HN -0.006 nan 8.300 nan 0.000 0.495 219 c N 5.157 124.019 118.600 0.438 0.000 2.616 219 c HA 0.253 4.823 4.570 -0.001 0.000 0.402 219 c C 0.769 174.999 174.090 0.233 0.000 1.436 219 c CA -0.485 56.004 56.329 0.266 0.000 1.521 219 c CB -1.595 40.981 42.510 0.111 0.000 2.413 219 c HN 0.487 nan 8.230 nan 0.000 0.617 220 R N 2.583 123.139 120.500 0.093 0.000 2.854 220 R HA 0.353 4.692 4.340 -0.001 0.000 0.271 220 R C -0.458 175.566 176.300 -0.460 0.000 0.994 220 R CA -0.675 55.315 56.100 -0.183 0.000 0.945 220 R CB 1.322 31.338 30.300 -0.474 0.000 1.194 220 R HN 0.558 nan 8.270 nan 0.000 0.476 221 N N 2.489 121.026 118.700 -0.270 0.000 3.012 221 N HA 0.199 4.938 4.740 -0.001 0.000 0.270 221 N C -1.870 173.558 175.510 -0.137 0.000 1.469 221 N CA -2.087 50.884 53.050 -0.132 0.000 0.928 221 N CB 0.683 39.231 38.487 0.103 0.000 1.219 221 N HN 0.198 nan 8.380 nan 0.000 0.492 222 P HA -0.077 nan 4.420 nan 0.000 0.218 222 P C 0.334 177.663 177.300 0.048 0.000 1.149 222 P CA 1.242 64.120 63.100 -0.370 0.000 0.817 222 P CB 0.301 31.320 31.700 -1.135 0.000 0.785 223 D N -1.943 118.622 120.400 0.275 0.000 2.369 223 D HA 0.104 4.743 4.640 -0.001 0.000 0.211 223 D C 1.204 177.636 176.300 0.220 0.000 1.077 223 D CA 0.327 54.545 54.000 0.364 0.000 0.842 223 D CB -0.681 40.405 40.800 0.475 0.000 0.947 223 D HN 0.194 nan 8.370 nan 0.000 0.509 224 G N 1.450 110.362 108.800 0.186 0.000 2.198 224 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 224 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 224 G C -0.217 174.754 174.900 0.118 0.000 1.042 224 G CA 0.058 45.233 45.100 0.124 0.000 0.791 224 G HN 0.491 nan 8.290 nan 0.000 0.502 225 D N 0.869 121.379 120.400 0.182 0.000 2.531 225 D HA 0.058 4.698 4.640 -0.001 0.000 0.239 225 D C 1.907 178.246 176.300 0.065 0.000 1.144 225 D CA 0.500 54.586 54.000 0.143 0.000 0.869 225 D CB 0.500 41.454 40.800 0.256 0.000 1.160 225 D HN 0.694 nan 8.370 nan 0.000 0.484 226 E N 2.519 122.720 120.200 0.003 0.000 2.331 226 E HA -0.247 4.103 4.350 -0.001 0.000 0.199 226 E C 0.747 177.255 176.600 -0.152 0.000 1.008 226 E CA 0.872 57.234 56.400 -0.063 0.000 0.843 226 E CB 0.118 29.782 29.700 -0.060 0.000 0.761 226 E HN 0.273 nan 8.360 nan 0.000 0.507 227 E N 0.559 120.654 120.200 -0.174 0.000 2.474 227 E HA 0.175 4.524 4.350 -0.001 0.000 0.194 227 E C 0.557 176.947 176.600 -0.350 0.000 1.041 227 E CA 0.783 56.952 56.400 -0.384 0.000 0.874 227 E CB 0.621 29.849 29.700 -0.788 0.000 0.914 227 E HN 0.469 nan 8.360 nan 0.000 0.498 228 G N -0.323 108.395 108.800 -0.138 0.000 2.482 228 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.214 228 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.214 228 G C -0.061 175.068 174.900 0.382 0.000 1.271 228 G CA -0.416 44.656 45.100 -0.046 0.000 0.944 228 G HN 0.593 nan 8.290 nan 0.000 0.568 229 V N -0.912 119.239 119.914 0.396 0.000 3.051 229 V HA 0.831 4.950 4.120 -0.001 0.000 0.306 229 V C 0.615 177.021 176.094 0.520 0.000 1.083 229 V CA 0.693 63.173 62.300 0.301 0.000 1.104 229 V CB 0.901 32.759 31.823 0.058 0.000 1.027 229 V HN 1.973 nan 8.190 nan 0.000 0.483 230 W N 1.397 122.828 121.300 0.218 0.000 2.895 230 W HA 0.711 5.371 4.660 -0.001 0.000 0.377 230 W C -1.133 175.447 176.519 0.101 0.000 1.191 230 W CA -0.706 56.714 57.345 0.124 0.000 1.179 230 W CB 0.531 29.970 29.460 -0.035 0.000 1.469 230 W HN 1.148 nan 8.180 nan 0.000 0.577 231 c N -0.971 117.796 118.600 0.278 0.000 3.311 231 c HA 0.730 5.300 4.570 -0.001 0.000 0.325 231 c C -0.880 173.207 174.090 -0.006 0.000 1.352 231 c CA -0.909 55.309 56.329 -0.186 0.000 1.308 231 c CB 0.939 43.277 42.510 -0.286 0.000 1.619 231 c HN 0.619 nan 8.230 nan 0.000 0.469 232 Y N 0.392 120.634 120.300 -0.097 0.000 2.314 232 Y HA 0.503 5.053 4.550 -0.001 0.000 0.334 232 Y C 1.188 177.064 175.900 -0.041 0.000 1.266 232 Y CA 0.035 58.160 58.100 0.042 0.000 1.391 232 Y CB 0.814 39.267 38.460 -0.011 0.000 1.306 232 Y HN 0.519 nan 8.280 nan 0.000 0.558 233 V N -0.237 119.787 119.914 0.184 0.000 3.480 233 V HA 0.495 4.614 4.120 -0.001 0.000 0.263 233 V C 0.364 176.491 176.094 0.054 0.000 1.442 233 V CA 0.835 63.178 62.300 0.070 0.000 1.053 233 V CB 0.394 32.232 31.823 0.025 0.000 0.846 233 V HN 0.879 nan 8.190 nan 0.000 0.440 234 A N -0.697 122.170 122.820 0.078 0.000 2.588 234 A HA 0.678 4.998 4.320 -0.001 0.000 0.309 234 A C 0.632 178.227 177.584 0.018 0.000 1.173 234 A CA 0.342 52.398 52.037 0.032 0.000 0.631 234 A CB 0.259 19.269 19.000 0.017 0.000 1.364 234 A HN 0.235 nan 8.150 nan 0.000 0.526 235 G N -0.121 108.674 108.800 -0.007 0.000 3.337 235 G HA2 0.396 4.355 3.960 -0.001 0.000 0.246 235 G HA3 0.396 4.355 3.960 -0.001 0.000 0.246 235 G C 0.156 175.045 174.900 -0.019 0.000 1.131 235 G CA 0.065 45.142 45.100 -0.038 0.000 0.773 235 G HN 0.348 nan 8.290 nan 0.000 0.544 236 K N 0.535 120.944 120.400 0.015 0.000 2.185 236 K HA 0.424 4.743 4.320 -0.001 0.000 0.240 236 K C -2.870 173.767 176.600 0.062 0.000 0.983 236 K CA -2.191 54.112 56.287 0.026 0.000 0.873 236 K CB 1.614 34.126 32.500 0.020 0.000 1.118 236 K HN -0.192 nan 8.250 nan 0.000 0.441 237 P HA 0.022 nan 4.420 nan 0.000 0.265 237 P C 0.580 177.949 177.300 0.115 0.000 1.193 237 P CA 0.918 64.075 63.100 0.096 0.000 0.765 237 P CB 0.356 32.097 31.700 0.067 0.000 0.823 238 G N 2.392 111.313 108.800 0.202 0.000 2.199 238 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.254 238 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.254 238 G C 0.076 175.037 174.900 0.102 0.000 0.982 238 G CA -0.279 44.938 45.100 0.196 0.000 0.632 238 G HN 0.527 nan 8.290 nan 0.000 0.529 239 D N 1.063 121.559 120.400 0.160 0.000 2.688 239 D HA 0.496 5.136 4.640 -0.001 0.000 0.228 239 D C 0.427 176.862 176.300 0.224 0.000 1.116 239 D CA 0.421 54.478 54.000 0.094 0.000 1.023 239 D CB -0.715 40.138 40.800 0.088 0.000 1.100 239 D HN 0.574 nan 8.370 nan 0.000 0.487 240 F N -1.690 118.252 119.950 -0.013 0.000 2.692 240 F HA 0.835 5.361 4.527 -0.001 0.000 0.320 240 F C -0.287 175.418 175.800 -0.157 0.000 1.123 240 F CA -1.223 56.747 58.000 -0.049 0.000 0.961 240 F CB 1.429 40.341 39.000 -0.146 0.000 1.383 240 F HN -0.055 nan 8.300 nan 0.000 0.483 241 G N 0.245 108.963 108.800 -0.137 0.000 2.759 241 G HA2 0.495 4.454 3.960 -0.001 0.000 0.297 241 G HA3 0.495 4.454 3.960 -0.001 0.000 0.297 241 G C -2.380 172.508 174.900 -0.021 0.000 1.434 241 G CA -0.851 44.096 45.100 -0.255 0.000 0.980 241 G HN 0.670 nan 8.290 nan 0.000 0.531 242 Y N -0.315 120.112 120.300 0.211 0.000 2.357 242 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 242 Y C 1.162 177.182 175.900 0.199 0.000 1.260 242 Y CA -0.167 58.097 58.100 0.273 0.000 1.425 242 Y CB 0.845 39.439 38.460 0.222 0.000 1.326 242 Y HN 0.499 nan 8.280 nan 0.000 0.580 243 c N 1.567 120.381 118.600 0.356 0.000 2.411 243 c HA 0.221 4.791 4.570 -0.001 0.000 0.330 243 c C -0.147 174.031 174.090 0.148 0.000 1.224 243 c CA -1.194 55.249 56.329 0.191 0.000 1.770 243 c CB 1.113 43.691 42.510 0.114 0.000 2.297 243 c HN 0.654 nan 8.230 nan 0.000 0.507 244 D N 2.703 123.148 120.400 0.075 0.000 2.383 244 D HA 0.379 5.018 4.640 -0.001 0.000 0.245 244 D C -0.528 175.727 176.300 -0.074 0.000 1.263 244 D CA 0.570 54.590 54.000 0.033 0.000 0.936 244 D CB 0.217 41.029 40.800 0.021 0.000 1.053 244 D HN 0.416 nan 8.370 nan 0.000 0.507 245 L N 2.462 123.576 121.223 -0.183 0.000 2.333 245 L HA 0.345 4.685 4.340 -0.001 0.000 0.269 245 L C 0.389 176.935 176.870 -0.541 0.000 1.010 245 L CA -1.212 53.357 54.840 -0.452 0.000 0.818 245 L CB 1.733 43.323 42.059 -0.782 0.000 1.306 245 L HN 0.140 nan 8.230 nan 0.000 0.430 246 N N 0.926 119.378 118.700 -0.413 0.000 2.437 246 N HA 0.247 4.986 4.740 -0.001 0.000 0.243 246 N C -1.252 174.071 175.510 -0.312 0.000 1.041 246 N CA -0.064 52.835 53.050 -0.253 0.000 0.940 246 N CB 0.323 38.738 38.487 -0.120 0.000 1.133 246 N HN 0.270 nan 8.380 nan 0.000 0.506 247 Y N 1.312 121.608 120.300 -0.007 0.000 2.480 247 Y HA 0.458 5.007 4.550 -0.001 0.000 0.323 247 Y C 0.848 176.750 175.900 0.002 0.000 1.267 247 Y CA -0.932 57.166 58.100 -0.002 0.000 1.336 247 Y CB 0.890 39.345 38.460 -0.009 0.000 1.361 247 Y HN 0.390 nan 8.280 nan 0.000 0.518 248 c N 0.720 119.432 118.600 0.187 0.000 2.325 248 c HA 0.165 4.734 4.570 -0.001 0.000 0.370 248 c C 1.620 175.756 174.090 0.078 0.000 1.217 248 c CA -0.759 55.629 56.329 0.099 0.000 2.254 248 c CB 0.983 43.538 42.510 0.074 0.000 2.282 248 c HN 0.816 nan 8.230 nan 0.000 0.564 249 E N 0.504 120.734 120.200 0.049 0.000 2.160 249 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 249 E C 0.441 177.055 176.600 0.024 0.000 0.991 249 E CA 0.847 57.267 56.400 0.033 0.000 0.810 249 E CB -0.305 29.409 29.700 0.023 0.000 0.742 249 E HN 0.665 nan 8.360 nan 0.000 0.466 250 E N -0.378 119.837 120.200 0.026 0.000 2.199 250 E HA -0.218 4.131 4.350 -0.001 0.000 0.208 250 E C -0.460 176.144 176.600 0.007 0.000 1.310 250 E CA 0.798 57.209 56.400 0.017 0.000 0.709 250 E CB -1.739 27.971 29.700 0.016 0.000 1.127 250 E HN 0.283 nan 8.360 nan 0.000 0.354 251 A N 0.854 123.678 122.820 0.007 0.000 2.899 251 A HA 0.362 4.681 4.320 -0.001 0.000 0.287 251 A C 0.527 178.112 177.584 0.001 0.000 1.715 251 A CA 0.272 52.311 52.037 0.003 0.000 1.393 251 A CB -0.265 18.738 19.000 0.004 0.000 1.070 251 A HN 0.337 nan 8.150 nan 0.000 0.587 252 V N -0.844 119.069 119.914 -0.003 0.000 3.242 252 V HA 0.798 4.918 4.120 -0.001 0.000 0.298 252 V C -0.897 175.193 176.094 -0.008 0.000 1.352 252 V CA -1.093 61.204 62.300 -0.004 0.000 1.052 252 V CB 1.694 33.516 31.823 -0.002 0.000 1.101 252 V HN 0.657 nan 8.190 nan 0.000 0.446 253 E N -0.091 120.105 120.200 -0.007 0.000 2.392 253 E HA 0.567 4.916 4.350 -0.001 0.000 0.279 253 E C -1.676 174.919 176.600 -0.008 0.000 0.964 253 E CA -0.833 55.561 56.400 -0.010 0.000 0.777 253 E CB 2.951 32.645 29.700 -0.010 0.000 1.249 253 E HN 0.851 nan 8.360 nan 0.000 0.449 254 E N 1.284 121.478 120.200 -0.010 0.000 2.216 254 E HA 0.250 4.600 4.350 -0.001 0.000 0.279 254 E C -0.889 175.706 176.600 -0.007 0.000 0.997 254 E CA -0.114 56.281 56.400 -0.008 0.000 0.817 254 E CB 1.302 30.997 29.700 -0.008 0.000 1.096 254 E HN 0.233 nan 8.360 nan 0.000 0.393 255 E N 0.927 121.124 120.200 -0.006 0.000 2.281 255 E HA 0.214 4.563 4.350 -0.001 0.000 0.262 255 E C 0.418 177.015 176.600 -0.005 0.000 0.933 255 E CA -0.548 55.849 56.400 -0.005 0.000 0.809 255 E CB 1.295 30.993 29.700 -0.004 0.000 1.242 255 E HN 0.384 nan 8.360 nan 0.000 0.418 256 T N 0.434 114.985 114.554 -0.005 0.000 2.882 256 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 256 T C 1.018 175.715 174.700 -0.005 0.000 1.104 256 T CA 1.536 63.633 62.100 -0.006 0.000 1.118 256 T CB -0.139 68.725 68.868 -0.006 0.000 0.831 256 T HN 0.615 nan 8.240 nan 0.000 0.529 257 G N -0.181 108.617 108.800 -0.004 0.000 4.864 257 G HA2 0.418 4.378 3.960 -0.001 0.000 0.280 257 G HA3 0.418 4.378 3.960 -0.001 0.000 0.280 257 G C -0.385 174.513 174.900 -0.002 0.000 1.239 257 G CA -0.433 44.665 45.100 -0.003 0.000 0.951 257 G HN 0.151 nan 8.290 nan 0.000 0.583 258 D N 0.195 120.593 120.400 -0.003 0.000 3.099 258 D HA 0.128 4.768 4.640 -0.001 0.000 0.291 258 D C 1.730 178.028 176.300 -0.002 0.000 1.209 258 D CA 0.450 54.449 54.000 -0.002 0.000 1.032 258 D CB -0.212 40.587 40.800 -0.003 0.000 1.324 258 D HN 0.246 nan 8.370 nan 0.000 0.440 259 G N 1.959 110.757 108.800 -0.003 0.000 2.367 259 G HA2 0.420 4.379 3.960 -0.001 0.000 0.280 259 G HA3 0.420 4.379 3.960 -0.001 0.000 0.280 259 G C 0.911 175.809 174.900 -0.003 0.000 1.175 259 G CA -0.102 44.997 45.100 -0.003 0.000 1.001 259 G HN 0.089 nan 8.290 nan 0.000 0.437 260 L N 2.223 123.446 121.223 -0.000 0.000 2.350 260 L HA 0.530 4.870 4.340 -0.001 0.000 0.209 260 L C 0.387 177.258 176.870 0.001 0.000 1.215 260 L CA -0.682 54.158 54.840 0.000 0.000 2.667 260 L CB -0.453 41.608 42.059 0.003 0.000 2.466 260 L HN 0.310 nan 8.230 nan 0.000 1.095 261 D N 0.396 120.799 120.400 0.005 0.000 7.414 261 D HA -0.107 4.532 4.640 -0.001 0.000 0.249 261 D C -0.728 175.574 176.300 0.003 0.000 2.075 261 D CA 0.326 54.331 54.000 0.008 0.000 1.907 261 D CB -0.007 40.800 40.800 0.012 0.000 0.774 261 D HN 0.521 nan 8.370 nan 0.000 0.482 262 E N 2.047 122.251 120.200 0.007 0.000 2.558 262 E HA 0.144 4.493 4.350 -0.001 0.000 0.255 262 E C -0.336 176.259 176.600 -0.007 0.000 0.968 262 E CA 0.888 57.290 56.400 0.003 0.000 0.939 262 E CB 0.446 30.151 29.700 0.009 0.000 0.921 262 E HN 0.136 nan 8.360 nan 0.000 0.477 263 D N 1.543 121.932 120.400 -0.018 0.000 2.738 263 D HA 0.141 4.781 4.640 -0.001 0.000 0.218 263 D C -0.761 175.500 176.300 -0.065 0.000 1.345 263 D CA 0.152 54.124 54.000 -0.048 0.000 0.943 263 D CB 1.414 42.177 40.800 -0.062 0.000 1.514 263 D HN 0.427 nan 8.370 nan 0.000 0.585 264 S N 1.651 117.301 115.700 -0.084 0.000 3.461 264 S HA -0.165 4.304 4.470 -0.001 0.000 0.282 264 S C -0.283 174.348 174.600 0.051 0.000 1.262 264 S CA 1.299 59.450 58.200 -0.082 0.000 0.853 264 S CB -1.697 61.352 63.200 -0.252 0.000 1.048 264 S HN 0.570 nan 8.310 nan 0.000 0.644 265 D N 0.752 121.166 120.400 0.023 0.000 2.723 265 D HA 0.794 5.433 4.640 -0.001 0.000 0.247 265 D C 1.066 177.376 176.300 0.017 0.000 1.134 265 D CA -0.135 53.883 54.000 0.031 0.000 1.099 265 D CB 0.115 40.931 40.800 0.027 0.000 1.287 265 D HN 0.493 nan 8.370 nan 0.000 0.634 266 R N -1.209 119.300 120.500 0.015 0.000 3.749 266 R HA 0.655 4.994 4.340 -0.001 0.000 0.142 266 R C -0.107 176.200 176.300 0.012 0.000 0.750 266 R CA 0.064 56.172 56.100 0.013 0.000 1.004 266 R CB 0.167 30.476 30.300 0.014 0.000 1.509 266 R HN 0.369 nan 8.270 nan 0.000 0.494 267 A N 1.752 124.578 122.820 0.011 0.000 3.007 267 A HA 0.473 4.792 4.320 -0.001 0.000 0.314 267 A C -0.549 177.039 177.584 0.008 0.000 1.153 267 A CA -0.757 51.286 52.037 0.009 0.000 0.780 267 A CB 0.472 19.477 19.000 0.009 0.000 1.258 267 A HN 0.323 nan 8.150 nan 0.000 0.460 268 I N 1.994 122.569 120.570 0.009 0.000 2.827 268 I HA -0.298 3.872 4.170 -0.001 0.000 0.126 268 I C 1.206 177.325 176.117 0.004 0.000 0.893 268 I CA 1.207 62.511 61.300 0.007 0.000 2.783 268 I CB -1.837 36.167 38.000 0.007 0.000 0.645 268 I HN 0.822 nan 8.210 nan 0.000 0.351 269 E N 4.102 124.304 120.200 0.003 0.000 2.004 269 E HA 0.093 4.443 4.350 -0.001 0.000 0.193 269 E C 1.909 178.505 176.600 -0.007 0.000 0.985 269 E CA 1.034 57.432 56.400 -0.003 0.000 0.832 269 E CB -0.037 29.659 29.700 -0.006 0.000 0.787 269 E HN 0.802 nan 8.360 nan 0.000 0.466 270 G N 1.532 110.326 108.800 -0.009 0.000 2.812 270 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.219 270 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.219 270 G C 0.296 175.184 174.900 -0.020 0.000 1.275 270 G CA 0.227 45.319 45.100 -0.012 0.000 0.769 270 G HN 0.305 nan 8.290 nan 0.000 0.527 271 R N 0.814 121.302 120.500 -0.020 0.000 2.345 271 R HA 0.546 4.886 4.340 -0.001 0.000 0.331 271 R C -0.282 175.997 176.300 -0.036 0.000 1.067 271 R CA 0.848 56.933 56.100 -0.025 0.000 0.962 271 R CB 0.520 30.808 30.300 -0.020 0.000 0.987 271 R HN 0.378 nan 8.270 nan 0.000 0.451 272 T N 1.539 116.066 114.554 -0.044 0.000 3.751 272 T HA 0.332 4.681 4.350 -0.001 0.000 0.240 272 T C -0.214 174.448 174.700 -0.064 0.000 1.004 272 T CA -0.120 61.944 62.100 -0.060 0.000 1.645 272 T CB 0.312 69.133 68.868 -0.079 0.000 0.763 272 T HN 0.682 nan 8.240 nan 0.000 0.625 273 A N 1.621 124.409 122.820 -0.053 0.000 2.577 273 A HA 0.489 4.809 4.320 -0.001 0.000 0.280 273 A C 1.385 178.936 177.584 -0.055 0.000 1.331 273 A CA 0.323 52.329 52.037 -0.051 0.000 0.935 273 A CB -0.380 18.597 19.000 -0.038 0.000 1.082 273 A HN 0.779 nan 8.150 nan 0.000 0.525 274 T N -2.899 111.615 114.554 -0.067 0.000 3.332 274 T HA 0.413 4.762 4.350 -0.001 0.000 0.304 274 T C -0.049 174.591 174.700 -0.100 0.000 0.971 274 T CA 0.386 62.444 62.100 -0.071 0.000 0.954 274 T CB -0.750 68.086 68.868 -0.052 0.000 1.175 274 T HN 0.897 nan 8.240 nan 0.000 0.519 275 S N 0.009 115.630 115.700 -0.131 0.000 2.548 275 S HA 0.483 4.953 4.470 -0.001 0.000 0.278 275 S C -1.190 173.266 174.600 -0.240 0.000 1.150 275 S CA -0.842 57.234 58.200 -0.206 0.000 0.907 275 S CB 1.726 64.812 63.200 -0.190 0.000 1.108 275 S HN 0.146 nan 8.310 nan 0.000 0.459 276 E N 1.424 121.401 120.200 -0.371 0.000 3.105 276 E HA 0.251 4.601 4.350 -0.001 0.000 0.219 276 E C -0.796 175.629 176.600 -0.291 0.000 1.064 276 E CA -0.086 56.142 56.400 -0.286 0.000 1.342 276 E CB 0.231 29.815 29.700 -0.193 0.000 1.295 276 E HN 0.747 nan 8.360 nan 0.000 0.438 277 Y N -0.250 120.003 120.300 -0.078 0.000 2.652 277 Y HA 0.172 4.721 4.550 -0.001 0.000 0.275 277 Y C 0.710 176.511 175.900 -0.165 0.000 1.133 277 Y CA -0.340 57.710 58.100 -0.083 0.000 1.246 277 Y CB 0.462 38.879 38.460 -0.071 0.000 1.334 277 Y HN 0.043 nan 8.280 nan 0.000 0.493 278 Q N 2.282 122.007 119.800 -0.125 0.000 2.351 278 Q HA -0.108 4.232 4.340 -0.001 0.000 0.317 278 Q C -0.855 174.607 176.000 -0.896 0.000 1.345 278 Q CA 0.498 56.083 55.803 -0.365 0.000 0.756 278 Q CB -0.787 27.786 28.738 -0.275 0.000 1.022 278 Q HN 0.559 nan 8.270 nan 0.000 0.336 279 T N -0.544 113.625 114.554 -0.642 0.000 2.868 279 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 279 T C 0.736 174.972 174.700 -0.774 0.000 1.028 279 T CA -0.109 61.537 62.100 -0.756 0.000 1.059 279 T CB 0.568 69.343 68.868 -0.156 0.000 0.991 279 T HN 0.357 nan 8.240 nan 0.000 0.531 280 F N -0.465 119.339 119.950 -0.245 0.000 2.478 280 F HA 0.353 4.879 4.527 -0.001 0.000 0.260 280 F C 0.792 176.394 175.800 -0.331 0.000 0.974 280 F CA -1.018 56.751 58.000 -0.384 0.000 1.075 280 F CB -0.451 38.175 39.000 -0.623 0.000 1.165 280 F HN 0.561 nan 8.300 nan 0.000 0.692 281 F N 3.493 123.362 119.950 -0.135 0.000 2.608 281 F HA 0.129 4.656 4.527 -0.001 0.000 0.380 281 F C 0.602 176.282 175.800 -0.200 0.000 1.083 281 F CA -1.369 56.467 58.000 -0.273 0.000 1.266 281 F CB -0.448 38.214 39.000 -0.564 0.000 1.076 281 F HN 0.120 nan 8.300 nan 0.000 0.574 282 N N 2.959 121.745 118.700 0.143 0.000 2.518 282 N HA 0.162 4.901 4.740 -0.001 0.000 0.266 282 N C -2.835 172.775 175.510 0.167 0.000 1.196 282 N CA -1.658 51.463 53.050 0.119 0.000 0.947 282 N CB 0.252 38.793 38.487 0.089 0.000 1.098 282 N HN 0.326 nan 8.380 nan 0.000 0.450 283 P HA 0.278 nan 4.420 nan 0.000 0.263 283 P C -0.086 177.280 177.300 0.110 0.000 1.601 283 P CA 0.052 63.242 63.100 0.151 0.000 1.161 283 P CB 0.386 32.153 31.700 0.112 0.000 1.730 284 R N 0.764 121.335 120.500 0.118 0.000 3.296 284 R HA 0.235 4.574 4.340 -0.001 0.000 0.114 284 R C 0.040 176.370 176.300 0.050 0.000 1.534 284 R CA 0.108 56.252 56.100 0.072 0.000 1.220 284 R CB -0.057 30.282 30.300 0.064 0.000 1.141 284 R HN 0.265 nan 8.270 nan 0.000 0.426 285 T N 0.670 115.252 114.554 0.047 0.000 3.378 285 T HA 0.405 4.754 4.350 -0.001 0.000 0.359 285 T C -0.465 174.256 174.700 0.036 0.000 1.815 285 T CA -0.664 61.436 62.100 0.000 0.000 1.509 285 T CB -0.138 68.718 68.868 -0.021 0.000 1.049 285 T HN 0.163 nan 8.240 nan 0.000 0.705 402 G N 1.441 110.272 108.800 0.052 0.000 2.159 402 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.256 402 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.256 402 G C -0.427 174.491 174.900 0.029 0.000 0.977 402 G CA 0.548 45.667 45.100 0.032 0.000 0.652 402 G HN 1.398 nan 8.290 nan 0.000 0.531 403 L N 0.733 121.982 121.223 0.043 0.000 2.319 403 L HA 0.538 4.877 4.340 -0.001 0.000 0.281 403 L C 0.709 177.620 176.870 0.068 0.000 1.005 403 L CA -0.960 53.912 54.840 0.053 0.000 0.828 403 L CB 1.433 43.522 42.059 0.050 0.000 1.227 403 L HN 0.077 nan 8.230 nan 0.000 0.415 404 R N 3.778 124.336 120.500 0.097 0.000 2.340 404 R HA 0.206 4.546 4.340 -0.001 0.000 0.300 404 R C -1.627 174.729 176.300 0.093 0.000 1.069 404 R CA -1.629 54.545 56.100 0.124 0.000 0.984 404 R CB 0.809 31.244 30.300 0.226 0.000 1.003 404 R HN 0.305 nan 8.270 nan 0.000 0.459 405 P HA -0.178 nan 4.420 nan 0.000 0.216 405 P C 0.672 177.942 177.300 -0.050 0.000 1.153 405 P CA 1.415 64.520 63.100 0.007 0.000 0.858 405 P CB 0.199 31.899 31.700 0.000 0.000 0.789 406 L N -4.105 117.057 121.223 -0.101 0.000 2.591 406 L HA 0.108 4.447 4.340 -0.001 0.000 0.228 406 L C 1.268 177.704 176.870 -0.723 0.000 1.133 406 L CA 0.438 55.056 54.840 -0.369 0.000 0.880 406 L CB -0.272 41.525 42.059 -0.437 0.000 1.033 406 L HN -0.051 nan 8.230 nan 0.000 0.450 407 F N -0.841 119.113 119.950 0.006 0.000 1.939 407 F HA 0.124 4.651 4.527 0.000 0.000 0.225 407 F C 2.144 177.949 175.800 0.008 0.000 1.213 407 F CA -0.222 57.782 58.000 0.006 0.000 1.303 407 F CB -0.187 38.816 39.000 0.005 0.000 1.808 407 F HN -0.286 nan 8.300 nan 0.000 0.329 408 E N 1.020 121.346 120.200 0.210 0.000 2.077 408 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 408 E C 1.815 178.457 176.600 0.070 0.000 0.989 408 E CA 1.280 57.750 56.400 0.117 0.000 0.800 408 E CB -0.156 29.598 29.700 0.090 0.000 0.746 408 E HN 0.113 nan 8.360 nan 0.000 0.452 409 K N 0.508 120.940 120.400 0.053 0.000 2.211 409 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 409 K C 1.476 178.080 176.600 0.007 0.000 1.050 409 K CA 0.821 57.124 56.287 0.027 0.000 0.945 409 K CB 0.021 32.533 32.500 0.019 0.000 0.732 409 K HN 0.096 nan 8.250 nan 0.000 0.451 410 K N 0.657 121.050 120.400 -0.011 0.000 2.404 410 K HA 0.089 4.408 4.320 -0.001 0.000 0.194 410 K C -0.131 176.465 176.600 -0.006 0.000 1.023 410 K CA 0.007 56.275 56.287 -0.030 0.000 1.094 410 K CB 0.279 32.725 32.500 -0.089 0.000 0.841 410 K HN -0.075 nan 8.250 nan 0.000 0.523 411 S N 1.034 116.748 115.700 0.023 0.000 3.614 411 S HA -0.139 4.331 4.470 -0.001 0.000 0.360 411 S C -0.463 174.168 174.600 0.052 0.000 1.023 411 S CA 0.428 58.651 58.200 0.039 0.000 1.114 411 S CB -0.791 62.425 63.200 0.026 0.000 0.907 411 S HN 0.147 nan 8.310 nan 0.000 0.470 412 L N 0.620 121.891 121.223 0.080 0.000 2.334 412 L HA 0.728 5.068 4.340 -0.001 0.000 0.273 412 L C 0.609 177.653 176.870 0.290 0.000 1.013 412 L CA -0.348 54.572 54.840 0.134 0.000 0.816 412 L CB 1.599 43.686 42.059 0.046 0.000 1.278 412 L HN 0.219 nan 8.230 nan 0.000 0.431 413 E N 0.587 120.925 120.200 0.230 0.000 3.029 413 E HA 0.584 4.934 4.350 -0.001 0.000 0.249 413 E C -1.118 175.574 176.600 0.154 0.000 1.089 413 E CA 0.036 56.530 56.400 0.156 0.000 1.089 413 E CB 0.763 30.504 29.700 0.069 0.000 1.428 413 E HN 0.732 nan 8.360 nan 0.000 0.555 414 D N 0.000 120.400 120.400 -0.000 0.000 6.856 414 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 414 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 414 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 414 D HN 0.000 nan 8.370 nan 0.000 0.683