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 1mj9_1_A DATA FIRST_RESID 162 DATA SEQUENCE ARVRNLNRII MGKYEIEPWY FSPYPIELTD EDFIYIDDFT LQYFGSKKQY DATA SEQUENCE ERYRKKCTLR HPPGNEIYRD DYVSFFEIDG RKQRTWCRNL CLLSKLFLDH DATA SEQUENCE KTLYYDVDPF LFYCMTRRDE LGHHLVGYFS KEKESADGYN VASILTLPQY DATA SEQUENCE QRMGYGKLLI EFSYELSKKE NKVGSPEKPL SDLGLLSYRA YWSDTLITLL DATA SEQUENCE VEHQKEITID EISSMTSMTT TDILHTAKTL NILRYYKGQH IIFLNEDILD DATA SEQUENCE RYNRLKAKKR RTIDPNRLIW KPP 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 162 A HA 0.000 nan 4.320 nan 0.000 0.244 162 A C 0.000 177.581 177.584 -0.005 0.000 1.274 162 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 162 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 163 R N 1.478 121.974 120.500 -0.006 0.000 2.254 163 R HA 0.502 4.842 4.340 0.000 0.000 0.318 163 R C -0.777 175.515 176.300 -0.013 0.000 1.031 163 R CA -0.460 55.635 56.100 -0.009 0.000 0.905 163 R CB 1.776 32.071 30.300 -0.008 0.000 1.050 163 R HN 0.399 nan 8.270 nan 0.000 0.456 164 V N 5.612 125.518 119.914 -0.012 0.000 2.239 164 V HA 0.256 4.376 4.120 0.000 0.000 0.267 164 V C 0.477 176.563 176.094 -0.013 0.000 1.056 164 V CA -0.576 61.716 62.300 -0.013 0.000 0.830 164 V CB 0.567 32.385 31.823 -0.009 0.000 1.090 164 V HN 0.569 nan 8.190 nan 0.000 0.459 165 R N 2.292 122.779 120.500 -0.022 0.000 2.528 165 R HA 0.386 4.726 4.340 0.000 0.000 0.271 165 R C -0.159 176.133 176.300 -0.012 0.000 1.056 165 R CA -0.620 55.468 56.100 -0.020 0.000 1.117 165 R CB 1.177 31.457 30.300 -0.034 0.000 1.085 165 R HN 0.589 nan 8.270 nan 0.000 0.530 166 N N 0.547 119.249 118.700 0.004 0.000 2.489 166 N HA 0.093 4.833 4.740 0.000 0.000 0.284 166 N C -1.039 174.468 175.510 -0.005 0.000 1.158 166 N CA -0.642 52.429 53.050 0.036 0.000 0.965 166 N CB 0.693 39.219 38.487 0.065 0.000 1.195 166 N HN 0.305 nan 8.380 nan 0.000 0.506 167 L N 2.805 124.016 121.223 -0.019 0.000 2.515 167 L HA 0.268 4.608 4.340 0.000 0.000 0.281 167 L C 0.232 177.064 176.870 -0.064 0.000 1.131 167 L CA 0.461 55.243 54.840 -0.097 0.000 0.905 167 L CB -0.652 41.287 42.059 -0.200 0.000 1.246 167 L HN 0.532 nan 8.230 nan 0.000 0.463 168 N N 5.095 123.770 118.700 -0.041 0.000 2.254 168 N HA 0.120 4.860 4.740 0.000 0.000 0.190 168 N C -0.445 175.059 175.510 -0.010 0.000 1.107 168 N CA 0.106 53.148 53.050 -0.014 0.000 0.869 168 N CB 0.343 38.832 38.487 0.004 0.000 0.983 168 N HN 0.648 nan 8.380 nan 0.000 0.487 169 R N 0.280 120.764 120.500 -0.027 0.000 2.644 169 R HA 0.376 4.716 4.340 0.000 0.000 0.257 169 R C -1.346 174.915 176.300 -0.065 0.000 1.082 169 R CA -0.702 55.382 56.100 -0.026 0.000 0.927 169 R CB 0.470 30.765 30.300 -0.008 0.000 1.258 169 R HN -0.034 nan 8.270 nan 0.000 0.459 170 I N -0.182 120.336 120.570 -0.087 0.000 2.530 170 I HA 0.565 4.735 4.170 0.000 0.000 0.297 170 I C -0.612 175.398 176.117 -0.179 0.000 1.011 170 I CA -1.449 59.766 61.300 -0.141 0.000 1.107 170 I CB 1.910 39.838 38.000 -0.119 0.000 1.285 170 I HN 0.401 nan 8.210 nan 0.000 0.436 171 I N 6.672 127.046 120.570 -0.325 0.000 2.307 171 I HA 0.379 4.549 4.170 0.000 0.000 0.289 171 I C -0.365 175.610 176.117 -0.237 0.000 1.021 171 I CA -0.302 60.755 61.300 -0.404 0.000 1.224 171 I CB 1.068 38.497 38.000 -0.951 0.000 1.376 171 I HN 0.775 nan 8.210 nan 0.000 0.470 172 M N 6.147 125.689 119.600 -0.097 0.000 2.022 172 M HA 0.512 4.992 4.480 0.000 0.000 0.298 172 M C 0.548 176.876 176.300 0.047 0.000 0.909 172 M CA 0.115 55.408 55.300 -0.012 0.000 0.914 172 M CB 0.880 33.490 32.600 0.016 0.000 1.486 172 M HN 0.847 nan 8.290 nan 0.000 0.415 173 G N 4.559 113.374 108.800 0.026 0.000 2.536 173 G HA2 -0.369 3.591 3.960 0.000 0.000 0.280 173 G HA3 -0.369 3.591 3.960 0.000 0.000 0.280 173 G C 0.226 175.087 174.900 -0.066 0.000 1.152 173 G CA 0.590 45.704 45.100 0.024 0.000 0.970 173 G HN 0.903 nan 8.290 nan 0.000 0.549 174 K N 0.046 120.312 120.400 -0.224 0.000 2.374 174 K HA 0.346 4.666 4.320 0.000 0.000 0.196 174 K C 0.154 176.497 176.600 -0.428 0.000 1.023 174 K CA 0.037 56.117 56.287 -0.344 0.000 1.103 174 K CB 0.219 32.448 32.500 -0.452 0.000 0.848 174 K HN 0.502 nan 8.250 nan 0.000 0.528 175 Y N 2.119 122.352 120.300 -0.112 0.000 2.308 175 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 175 Y C -0.224 175.592 175.900 -0.140 0.000 1.111 175 Y CA -0.906 57.115 58.100 -0.132 0.000 1.179 175 Y CB 1.356 39.711 38.460 -0.174 0.000 1.201 175 Y HN 0.057 nan 8.280 nan 0.000 0.483 176 E N 4.357 124.571 120.200 0.023 0.000 2.102 176 E HA 0.440 4.790 4.350 0.000 0.000 0.263 176 E C -1.400 175.204 176.600 0.006 0.000 0.894 176 E CA -0.346 56.026 56.400 -0.045 0.000 0.746 176 E CB 0.505 30.158 29.700 -0.079 0.000 1.129 176 E HN 0.593 nan 8.360 nan 0.000 0.416 177 I N 3.487 124.062 120.570 0.008 0.000 2.377 177 I HA 0.229 4.399 4.170 0.000 0.000 0.293 177 I C 0.078 176.247 176.117 0.087 0.000 0.987 177 I CA -0.676 60.657 61.300 0.055 0.000 1.185 177 I CB 1.689 39.723 38.000 0.057 0.000 1.341 177 I HN 0.368 nan 8.210 nan 0.000 0.455 178 E N 6.979 127.261 120.200 0.137 0.000 2.200 178 E HA 0.316 4.666 4.350 0.000 0.000 0.283 178 E C -2.336 174.408 176.600 0.241 0.000 1.015 178 E CA -1.792 54.689 56.400 0.135 0.000 0.819 178 E CB 0.859 30.627 29.700 0.114 0.000 1.081 178 E HN 0.279 nan 8.360 nan 0.000 0.397 179 P HA -0.059 nan 4.420 nan 0.000 0.269 179 P C -0.210 177.181 177.300 0.150 0.000 1.215 179 P CA -0.140 62.908 63.100 -0.086 0.000 0.780 179 P CB 0.462 32.032 31.700 -0.217 0.000 0.898 180 W N 0.423 121.599 121.300 -0.207 0.000 2.683 180 W HA 0.180 4.840 4.660 0.000 0.000 0.267 180 W C 0.246 176.427 176.519 -0.562 0.000 1.243 180 W CA 0.602 57.759 57.345 -0.313 0.000 1.380 180 W CB -0.921 28.389 29.460 -0.249 0.000 1.063 180 W HN 0.337 nan 8.180 nan 0.000 0.599 181 Y N -2.098 118.241 120.300 0.064 0.000 2.669 181 Y HA 0.381 4.931 4.550 0.000 0.000 0.335 181 Y C -0.470 175.421 175.900 -0.014 0.000 1.116 181 Y CA -2.249 55.871 58.100 0.034 0.000 1.081 181 Y CB 0.670 39.139 38.460 0.013 0.000 1.297 181 Y HN -0.359 nan 8.280 nan 0.000 0.484 182 F N 1.123 121.133 119.950 0.100 0.000 2.418 182 F HA 0.514 5.041 4.527 0.000 0.000 0.341 182 F C 0.181 175.967 175.800 -0.023 0.000 1.120 182 F CA 0.337 58.344 58.000 0.012 0.000 1.232 182 F CB 0.784 39.794 39.000 0.016 0.000 1.175 182 F HN 0.275 nan 8.300 nan 0.000 0.569 183 S N 5.773 120.914 115.700 -0.932 0.000 2.557 183 S HA 0.440 4.910 4.470 0.000 0.000 0.291 183 S C -2.448 171.603 174.600 -0.914 0.000 1.116 183 S CA -1.543 56.265 58.200 -0.654 0.000 0.992 183 S CB 1.589 64.534 63.200 -0.424 0.000 1.028 183 S HN 0.520 nan 8.310 nan 0.000 0.484 184 P HA 0.047 nan 4.420 nan 0.000 0.262 184 P C -0.702 176.339 177.300 -0.431 0.000 1.647 184 P CA -0.087 62.856 63.100 -0.262 0.000 0.865 184 P CB -0.884 30.845 31.700 0.050 0.000 1.834 185 Y N 2.646 122.600 120.300 -0.577 0.000 2.620 185 Y HA 0.031 4.581 4.550 0.000 0.000 0.330 185 Y C -0.740 174.930 175.900 -0.383 0.000 1.186 185 Y CA -1.595 56.122 58.100 -0.638 0.000 1.467 185 Y CB 0.013 38.058 38.460 -0.692 0.000 1.262 185 Y HN 0.197 nan 8.280 nan 0.000 0.550 186 P HA 0.099 nan 4.420 nan 0.000 0.226 186 P C -0.742 176.574 177.300 0.026 0.000 1.783 186 P CA 0.396 63.491 63.100 -0.009 0.000 0.980 186 P CB -0.717 31.031 31.700 0.080 0.000 1.967 187 I N -2.458 118.109 120.570 -0.005 0.000 2.797 187 I HA 0.653 4.823 4.170 0.000 0.000 0.307 187 I C -0.086 176.035 176.117 0.007 0.000 1.033 187 I CA -1.773 59.532 61.300 0.008 0.000 1.071 187 I CB 2.047 40.019 38.000 -0.047 0.000 1.255 187 I HN -0.193 nan 8.210 nan 0.000 0.445 188 E N 3.402 123.606 120.200 0.006 0.000 2.354 188 E HA 0.372 4.722 4.350 0.000 0.000 0.269 188 E C -1.296 175.293 176.600 -0.019 0.000 1.036 188 E CA -0.319 56.081 56.400 0.001 0.000 0.876 188 E CB 1.002 30.704 29.700 0.003 0.000 1.009 188 E HN 0.610 nan 8.360 nan 0.000 0.416 189 L N 4.768 125.985 121.223 -0.011 0.000 2.290 189 L HA 0.385 4.725 4.340 0.000 0.000 0.284 189 L C 0.515 177.365 176.870 -0.032 0.000 1.078 189 L CA -0.279 54.548 54.840 -0.020 0.000 0.815 189 L CB 0.775 42.834 42.059 -0.000 0.000 1.162 189 L HN 0.781 nan 8.230 nan 0.000 0.435 190 T N -2.750 111.770 114.554 -0.057 0.000 2.626 190 T HA 0.233 4.583 4.350 0.000 0.000 0.279 190 T C 0.412 175.075 174.700 -0.062 0.000 0.983 190 T CA -0.444 61.621 62.100 -0.058 0.000 1.059 190 T CB 1.336 70.158 68.868 -0.077 0.000 1.396 190 T HN 0.572 nan 8.240 nan 0.000 0.519 191 D N -0.726 119.641 120.400 -0.054 0.000 2.363 191 D HA 0.063 4.703 4.640 0.000 0.000 0.226 191 D C 0.238 176.502 176.300 -0.059 0.000 1.020 191 D CA 0.196 54.171 54.000 -0.041 0.000 0.892 191 D CB -0.114 40.675 40.800 -0.019 0.000 0.900 191 D HN 0.720 nan 8.370 nan 0.000 0.531 192 E N 0.299 120.423 120.200 -0.128 0.000 2.212 192 E HA 0.238 4.588 4.350 0.000 0.000 0.270 192 E C -0.321 176.131 176.600 -0.247 0.000 0.956 192 E CA -0.601 55.670 56.400 -0.215 0.000 0.825 192 E CB 1.213 30.633 29.700 -0.466 0.000 1.167 192 E HN 0.099 nan 8.360 nan 0.000 0.400 193 D N 1.027 121.319 120.400 -0.180 0.000 2.593 193 D HA 0.100 4.740 4.640 0.000 0.000 0.241 193 D C -0.348 175.910 176.300 -0.070 0.000 1.257 193 D CA -0.339 53.597 54.000 -0.108 0.000 0.828 193 D CB -0.377 40.414 40.800 -0.014 0.000 1.049 193 D HN 0.240 nan 8.370 nan 0.000 0.490 194 F N -0.010 119.884 119.950 -0.093 0.000 2.640 194 F HA 0.795 5.322 4.527 0.000 0.000 0.324 194 F C -0.945 174.765 175.800 -0.151 0.000 1.077 194 F CA -1.837 56.071 58.000 -0.153 0.000 0.965 194 F CB 1.282 40.170 39.000 -0.185 0.000 1.351 194 F HN -0.086 nan 8.300 nan 0.000 0.487 195 I N -1.286 119.352 120.570 0.114 0.000 3.004 195 I HA 0.571 4.741 4.170 0.000 0.000 0.305 195 I C -2.292 173.835 176.117 0.017 0.000 1.312 195 I CA -1.137 60.217 61.300 0.091 0.000 0.992 195 I CB 2.480 40.404 38.000 -0.127 0.000 1.282 195 I HN 0.694 nan 8.210 nan 0.000 0.449 196 Y N 4.141 124.523 120.300 0.136 0.000 2.334 196 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 196 Y C -0.052 175.907 175.900 0.097 0.000 1.130 196 Y CA -0.648 57.445 58.100 -0.011 0.000 1.163 196 Y CB 1.743 40.088 38.460 -0.192 0.000 1.207 196 Y HN 0.284 nan 8.280 nan 0.000 0.471 197 I N 2.951 123.593 120.570 0.119 0.000 2.439 197 I HA 0.094 4.264 4.170 0.000 0.000 0.283 197 I C -0.651 175.583 176.117 0.196 0.000 1.023 197 I CA -0.878 60.524 61.300 0.171 0.000 1.100 197 I CB 1.257 39.300 38.000 0.070 0.000 1.238 197 I HN 0.662 nan 8.210 nan 0.000 0.445 198 D N 4.564 125.191 120.400 0.380 0.000 2.401 198 D HA -0.009 4.631 4.640 0.000 0.000 0.254 198 D C 0.968 177.407 176.300 0.232 0.000 1.192 198 D CA 0.049 54.318 54.000 0.448 0.000 0.885 198 D CB 0.942 42.064 40.800 0.538 0.000 1.147 198 D HN 0.543 nan 8.370 nan 0.000 0.478 199 D N 2.671 123.136 120.400 0.108 0.000 2.390 199 D HA -0.108 4.532 4.640 0.000 0.000 0.235 199 D C 0.555 176.739 176.300 -0.192 0.000 1.040 199 D CA 0.803 54.760 54.000 -0.072 0.000 0.923 199 D CB -0.280 40.425 40.800 -0.159 0.000 0.886 199 D HN 0.473 nan 8.370 nan 0.000 0.532 200 F N -0.406 119.674 119.950 0.217 0.000 2.537 200 F HA 0.076 4.603 4.527 0.000 0.000 0.275 200 F C 2.555 178.549 175.800 0.324 0.000 0.947 200 F CA 0.551 58.673 58.000 0.203 0.000 1.238 200 F CB -0.032 39.041 39.000 0.122 0.000 1.071 200 F HN 0.033 nan 8.300 nan 0.000 0.749 201 T N -2.125 112.718 114.554 0.481 0.000 3.067 201 T HA 0.081 4.431 4.350 0.000 0.000 0.257 201 T C 0.986 175.779 174.700 0.156 0.000 1.105 201 T CA 0.375 62.733 62.100 0.430 0.000 1.104 201 T CB 0.158 69.208 68.868 0.303 0.000 0.925 201 T HN 0.054 nan 8.240 nan 0.000 0.498 202 L N -0.383 120.894 121.223 0.091 0.000 4.884 202 L HA -0.126 4.214 4.340 0.000 0.000 0.430 202 L C 0.350 177.205 176.870 -0.025 0.000 1.087 202 L CA 0.658 55.447 54.840 -0.084 0.000 1.033 202 L CB -2.415 39.352 42.059 -0.486 0.000 2.030 202 L HN 0.553 nan 8.230 nan 0.000 0.762 203 Q N 0.676 120.482 119.800 0.011 0.000 2.352 203 Q HA 0.397 4.737 4.340 0.000 0.000 0.260 203 Q C -0.317 175.535 176.000 -0.246 0.000 0.976 203 Q CA 0.145 55.807 55.803 -0.236 0.000 0.881 203 Q CB 0.630 29.193 28.738 -0.292 0.000 1.235 203 Q HN 0.337 nan 8.270 nan 0.000 0.419 204 Y N 1.455 121.532 120.300 -0.372 0.000 2.361 204 Y HA 0.777 5.327 4.550 0.000 0.000 0.332 204 Y C -1.094 174.439 175.900 -0.611 0.000 1.101 204 Y CA -1.369 56.565 58.100 -0.275 0.000 1.137 204 Y CB 0.883 39.266 38.460 -0.129 0.000 1.207 204 Y HN 0.359 nan 8.280 nan 0.000 0.463 205 F N 0.234 120.280 119.950 0.159 0.000 2.578 205 F HA 0.573 5.100 4.527 0.000 0.000 0.311 205 F C 0.883 176.801 175.800 0.198 0.000 1.094 205 F CA -1.312 56.767 58.000 0.131 0.000 0.923 205 F CB 2.411 41.485 39.000 0.123 0.000 1.230 205 F HN 0.786 nan 8.300 nan 0.000 0.450 206 G N 0.221 109.201 108.800 0.299 0.000 2.813 206 G HA2 0.224 4.184 3.960 0.000 0.000 0.209 206 G HA3 0.224 4.184 3.960 0.000 0.000 0.209 206 G C -0.027 175.030 174.900 0.262 0.000 1.150 206 G CA 0.561 45.767 45.100 0.177 0.000 0.785 206 G HN 0.586 nan 8.290 nan 0.000 0.535 207 S N -1.355 114.551 115.700 0.344 0.000 2.541 207 S HA 0.447 4.917 4.470 0.000 0.000 0.280 207 S C 0.579 175.267 174.600 0.148 0.000 1.112 207 S CA -0.659 57.723 58.200 0.304 0.000 0.925 207 S CB 2.551 65.857 63.200 0.178 0.000 1.067 207 S HN 0.065 nan 8.310 nan 0.000 0.479 208 K N 2.330 122.752 120.400 0.036 0.000 2.103 208 K HA -0.169 4.151 4.320 0.000 0.000 0.207 208 K C 2.018 178.480 176.600 -0.229 0.000 1.048 208 K CA 1.841 57.854 56.287 -0.456 0.000 0.930 208 K CB -0.268 32.081 32.500 -0.252 0.000 0.716 208 K HN 0.778 nan 8.250 nan 0.000 0.444 209 K N 0.037 120.393 120.400 -0.074 0.000 2.032 209 K HA -0.211 4.109 4.320 0.000 0.000 0.209 209 K C 2.065 178.626 176.600 -0.064 0.000 1.048 209 K CA 1.199 57.454 56.287 -0.053 0.000 0.927 209 K CB -0.326 32.175 32.500 0.002 0.000 0.712 209 K HN 0.145 nan 8.250 nan 0.000 0.441 210 Q N 0.343 120.134 119.800 -0.014 0.000 2.050 210 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 210 Q C 2.134 177.963 176.000 -0.286 0.000 0.980 210 Q CA 1.687 57.506 55.803 0.028 0.000 0.840 210 Q CB -0.479 28.388 28.738 0.214 0.000 0.898 210 Q HN 0.526 nan 8.270 nan 0.000 0.424 211 Y N 2.205 122.074 120.300 -0.719 0.000 2.151 211 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 211 Y C 1.972 177.524 175.900 -0.580 0.000 1.166 211 Y CA 1.759 59.170 58.100 -1.148 0.000 1.163 211 Y CB -0.084 37.852 38.460 -0.874 0.000 0.974 211 Y HN 0.089 nan 8.280 nan 0.000 0.511 212 E N 0.468 120.364 120.200 -0.506 0.000 2.058 212 E HA -0.265 4.085 4.350 0.000 0.000 0.194 212 E C 2.361 178.772 176.600 -0.315 0.000 0.997 212 E CA 1.473 57.619 56.400 -0.422 0.000 0.801 212 E CB -0.555 29.015 29.700 -0.217 0.000 0.746 212 E HN 0.531 nan 8.360 nan 0.000 0.450 213 R N -0.067 120.319 120.500 -0.191 0.000 2.096 213 R HA -0.197 4.144 4.340 0.000 0.000 0.240 213 R C 2.240 178.422 176.300 -0.195 0.000 1.139 213 R CA 1.577 57.592 56.100 -0.141 0.000 0.952 213 R CB -0.261 30.009 30.300 -0.050 0.000 0.854 213 R HN 0.176 nan 8.270 nan 0.000 0.436 214 Y N -0.135 119.999 120.300 -0.276 0.000 2.395 214 Y HA 0.020 4.570 4.550 0.000 0.000 0.293 214 Y C 2.453 178.213 175.900 -0.232 0.000 1.123 214 Y CA 0.631 58.618 58.100 -0.188 0.000 1.227 214 Y CB -0.062 38.358 38.460 -0.067 0.000 1.012 214 Y HN -0.033 nan 8.280 nan 0.000 0.552 215 R N 0.936 121.266 120.500 -0.284 0.000 2.096 215 R HA -0.145 4.195 4.340 0.000 0.000 0.235 215 R C 1.758 177.962 176.300 -0.160 0.000 1.127 215 R CA 1.286 57.211 56.100 -0.292 0.000 0.968 215 R CB -0.191 29.785 30.300 -0.540 0.000 0.861 215 R HN 0.393 nan 8.270 nan 0.000 0.440 216 K N 1.009 121.306 120.400 -0.171 0.000 2.148 216 K HA -0.093 4.227 4.320 0.000 0.000 0.204 216 K C 0.648 177.179 176.600 -0.116 0.000 1.050 216 K CA 0.888 57.096 56.287 -0.132 0.000 0.942 216 K CB -0.068 32.351 32.500 -0.136 0.000 0.724 216 K HN 0.277 nan 8.250 nan 0.000 0.446 217 K N 0.990 121.315 120.400 -0.127 0.000 2.382 217 K HA 0.097 4.417 4.320 0.000 0.000 0.275 217 K C -0.215 176.333 176.600 -0.087 0.000 1.009 217 K CA -0.597 55.621 56.287 -0.114 0.000 0.970 217 K CB 0.859 33.274 32.500 -0.140 0.000 0.934 217 K HN -0.127 nan 8.250 nan 0.000 0.479 218 C N 3.511 122.759 119.300 -0.088 0.000 2.592 218 C HA 0.131 4.591 4.460 0.000 0.000 0.408 218 C C 0.466 175.396 174.990 -0.099 0.000 1.436 218 C CA 0.688 59.650 59.018 -0.093 0.000 1.595 218 C CB -1.597 26.093 27.740 -0.083 0.000 2.487 218 C HN 0.885 nan 8.230 nan 0.000 0.610 219 T N 4.701 119.173 114.554 -0.136 0.000 2.853 219 T HA 0.523 4.873 4.350 0.000 0.000 0.311 219 T C -0.744 173.794 174.700 -0.270 0.000 1.307 219 T CA -0.956 61.045 62.100 -0.164 0.000 1.019 219 T CB 0.629 69.430 68.868 -0.111 0.000 1.264 219 T HN 0.323 nan 8.240 nan 0.000 0.497 220 L N 1.616 122.643 121.223 -0.326 0.000 2.473 220 L HA 0.447 4.787 4.340 0.000 0.000 0.268 220 L C 1.496 178.000 176.870 -0.609 0.000 1.215 220 L CA 0.343 54.899 54.840 -0.475 0.000 0.823 220 L CB 0.192 41.863 42.059 -0.648 0.000 1.099 220 L HN 0.713 nan 8.230 nan 0.000 0.483 221 R N 3.083 123.210 120.500 -0.623 0.000 3.039 221 R HA 0.240 4.580 4.340 0.000 0.000 0.336 221 R C -0.863 175.321 176.300 -0.194 0.000 1.258 221 R CA -0.115 55.520 56.100 -0.775 0.000 1.125 221 R CB -0.474 29.445 30.300 -0.635 0.000 1.427 221 R HN 0.785 nan 8.270 nan 0.000 0.588 222 H N -2.808 116.082 119.070 -0.299 0.000 2.969 222 H HA 0.264 4.820 4.556 0.000 0.000 0.304 222 H C -3.290 171.611 175.328 -0.711 0.000 1.400 222 H CA -2.136 53.601 56.048 -0.517 0.000 1.182 222 H CB 0.657 29.783 29.762 -1.061 0.000 1.865 222 H HN -0.202 nan 8.280 nan 0.000 0.512 223 P HA 0.033 nan 4.420 nan 0.000 0.265 223 P C -2.212 174.522 177.300 -0.944 0.000 1.187 223 P CA -0.746 61.712 63.100 -1.070 0.000 0.766 223 P CB 0.179 31.332 31.700 -0.912 0.000 0.820 224 P HA 0.101 nan 4.420 nan 0.000 0.231 224 P C 0.029 177.120 177.300 -0.348 0.000 1.756 224 P CA 0.563 63.294 63.100 -0.616 0.000 0.990 224 P CB -0.172 31.144 31.700 -0.640 0.000 1.973 225 G N 1.241 109.940 108.800 -0.168 0.000 2.788 225 G HA2 0.274 4.234 3.960 0.000 0.000 0.293 225 G HA3 0.274 4.234 3.960 0.000 0.000 0.293 225 G C -1.132 173.901 174.900 0.221 0.000 1.392 225 G CA -0.627 44.490 45.100 0.029 0.000 0.810 225 G HN 0.061 nan 8.290 nan 0.000 0.508 226 N N 1.019 119.834 118.700 0.192 0.000 2.488 226 N HA 0.159 4.899 4.740 0.000 0.000 0.274 226 N C -0.398 175.183 175.510 0.119 0.000 1.111 226 N CA -0.091 53.064 53.050 0.175 0.000 0.974 226 N CB 2.124 40.706 38.487 0.159 0.000 1.089 226 N HN 0.655 nan 8.380 nan 0.000 0.465 227 E N 2.978 123.152 120.200 -0.044 0.000 1.932 227 E HA 0.059 4.409 4.350 0.000 0.000 0.275 227 E C 0.977 177.508 176.600 -0.115 0.000 1.159 227 E CA -0.211 55.935 56.400 -0.422 0.000 0.905 227 E CB -0.069 29.285 29.700 -0.577 0.000 1.059 227 E HN 0.618 nan 8.360 nan 0.000 0.400 228 I N 2.106 122.694 120.570 0.029 0.000 3.883 228 I HA 0.268 4.438 4.170 0.000 0.000 0.326 228 I C -0.460 175.821 176.117 0.274 0.000 1.283 228 I CA -0.329 61.094 61.300 0.205 0.000 1.161 228 I CB 0.125 38.332 38.000 0.345 0.000 1.012 228 I HN 0.323 nan 8.210 nan 0.000 0.421 229 Y N 1.677 122.015 120.300 0.063 0.000 2.482 229 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 229 Y C -1.199 174.712 175.900 0.020 0.000 1.091 229 Y CA -1.059 57.114 58.100 0.122 0.000 1.027 229 Y CB 1.288 39.903 38.460 0.259 0.000 1.306 229 Y HN 0.099 nan 8.280 nan 0.000 0.446 230 R N 4.963 125.180 120.500 -0.472 0.000 2.542 230 R HA 0.312 4.652 4.340 0.000 0.000 0.284 230 R C -2.174 173.928 176.300 -0.329 0.000 1.167 230 R CA -0.381 55.565 56.100 -0.256 0.000 1.000 230 R CB 0.953 31.155 30.300 -0.164 0.000 1.229 230 R HN 0.895 nan 8.270 nan 0.000 0.416 231 D N 1.650 121.966 120.400 -0.139 0.000 2.727 231 D HA 0.104 4.744 4.640 0.000 0.000 0.264 231 D C 0.461 176.789 176.300 0.048 0.000 1.101 231 D CA -0.557 53.417 54.000 -0.044 0.000 1.122 231 D CB 0.540 41.378 40.800 0.064 0.000 1.390 231 D HN 0.467 nan 8.370 nan 0.000 0.606 232 D N -1.509 118.940 120.400 0.082 0.000 2.378 232 D HA -0.177 4.463 4.640 0.000 0.000 0.222 232 D C 0.854 177.258 176.300 0.174 0.000 0.980 232 D CA 0.720 54.776 54.000 0.093 0.000 0.907 232 D CB -0.082 40.766 40.800 0.081 0.000 0.899 232 D HN 0.363 nan 8.370 nan 0.000 0.527 233 Y N 1.423 121.752 120.300 0.049 0.000 2.447 233 Y HA 0.169 4.719 4.550 0.000 0.000 0.286 233 Y C 0.878 176.787 175.900 0.016 0.000 1.153 233 Y CA 0.587 58.719 58.100 0.053 0.000 1.241 233 Y CB 0.368 38.887 38.460 0.099 0.000 1.284 233 Y HN -0.074 nan 8.280 nan 0.000 0.520 234 V N -1.971 117.999 119.914 0.094 0.000 3.141 234 V HA 0.820 4.941 4.120 0.000 0.000 0.312 234 V C -0.636 175.486 176.094 0.047 0.000 1.157 234 V CA -0.856 61.394 62.300 -0.083 0.000 1.041 234 V CB 1.560 33.276 31.823 -0.179 0.000 1.071 234 V HN 0.007 nan 8.190 nan 0.000 0.441 235 S N 0.471 116.116 115.700 -0.091 0.000 2.570 235 S HA 0.869 5.339 4.470 0.000 0.000 0.286 235 S C -1.405 173.021 174.600 -0.289 0.000 1.099 235 S CA -0.239 57.923 58.200 -0.063 0.000 0.913 235 S CB 1.564 64.718 63.200 -0.077 0.000 1.085 235 S HN 0.627 nan 8.310 nan 0.000 0.480 236 F N 1.643 121.412 119.950 -0.302 0.000 2.507 236 F HA 0.612 5.139 4.527 0.000 0.000 0.325 236 F C -0.895 174.681 175.800 -0.374 0.000 1.116 236 F CA -0.637 57.147 58.000 -0.361 0.000 0.930 236 F CB 1.188 39.702 39.000 -0.810 0.000 1.146 236 F HN 0.424 nan 8.300 nan 0.000 0.447 237 F N 1.530 121.516 119.950 0.061 0.000 2.458 237 F HA 0.332 4.859 4.527 0.000 0.000 0.336 237 F C 0.089 175.896 175.800 0.012 0.000 1.114 237 F CA -0.923 57.092 58.000 0.026 0.000 0.987 237 F CB 1.637 40.590 39.000 -0.078 0.000 1.130 237 F HN 0.370 nan 8.300 nan 0.000 0.458 238 E N 4.892 125.190 120.200 0.162 0.000 2.081 238 E HA 0.466 4.816 4.350 0.000 0.000 0.281 238 E C -1.112 175.472 176.600 -0.026 0.000 0.986 238 E CA -0.241 56.115 56.400 -0.073 0.000 0.796 238 E CB 0.633 30.398 29.700 0.108 0.000 1.085 238 E HN 0.563 nan 8.360 nan 0.000 0.398 239 I N 3.465 123.992 120.570 -0.072 0.000 2.404 239 I HA 0.196 4.366 4.170 0.000 0.000 0.293 239 I C -0.228 175.961 176.117 0.121 0.000 0.992 239 I CA -0.961 60.355 61.300 0.026 0.000 1.149 239 I CB 1.666 39.675 38.000 0.016 0.000 1.315 239 I HN 0.462 nan 8.210 nan 0.000 0.446 240 D N 4.692 125.163 120.400 0.117 0.000 2.317 240 D HA 0.194 4.834 4.640 0.000 0.000 0.234 240 D C 1.166 177.584 176.300 0.197 0.000 1.112 240 D CA -0.161 53.936 54.000 0.162 0.000 0.840 240 D CB 1.983 42.851 40.800 0.114 0.000 1.078 240 D HN 0.728 nan 8.370 nan 0.000 0.486 241 G N 4.844 113.844 108.800 0.333 0.000 2.574 241 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 241 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 241 G C 1.396 176.391 174.900 0.158 0.000 1.173 241 G CA 1.244 46.543 45.100 0.331 0.000 0.772 241 G HN 0.690 nan 8.290 nan 0.000 0.585 242 R N 0.169 120.746 120.500 0.128 0.000 2.189 242 R HA 0.113 4.453 4.340 0.000 0.000 0.223 242 R C 2.015 178.345 176.300 0.050 0.000 1.092 242 R CA 1.295 57.439 56.100 0.072 0.000 0.989 242 R CB -0.264 30.073 30.300 0.062 0.000 0.876 242 R HN 0.266 nan 8.270 nan 0.000 0.457 243 K N 0.188 120.622 120.400 0.057 0.000 2.400 243 K HA 0.073 4.393 4.320 0.000 0.000 0.194 243 K C 0.293 176.903 176.600 0.017 0.000 1.033 243 K CA 0.386 56.694 56.287 0.034 0.000 1.021 243 K CB 0.538 33.059 32.500 0.035 0.000 0.808 243 K HN 0.120 nan 8.250 nan 0.000 0.505 244 Q N 0.153 119.968 119.800 0.025 0.000 3.007 244 Q HA 0.188 4.529 4.340 0.000 0.000 0.321 244 Q C 0.173 176.185 176.000 0.020 0.000 0.784 244 Q CA -0.028 55.786 55.803 0.018 0.000 0.990 244 Q CB 0.960 29.698 28.738 -0.000 0.000 1.493 244 Q HN 0.115 nan 8.270 nan 0.000 0.382 245 R N -0.254 120.243 120.500 -0.005 0.000 2.094 245 R HA -0.129 4.211 4.340 0.000 0.000 0.239 245 R C 1.709 177.960 176.300 -0.082 0.000 1.137 245 R CA 2.262 58.327 56.100 -0.059 0.000 0.943 245 R CB -0.135 30.112 30.300 -0.089 0.000 0.850 245 R HN 0.211 nan 8.270 nan 0.000 0.433 246 T N -0.043 114.488 114.554 -0.037 0.000 2.652 246 T HA -0.228 4.122 4.350 0.000 0.000 0.267 246 T C 1.284 175.970 174.700 -0.023 0.000 1.039 246 T CA 1.567 63.651 62.100 -0.027 0.000 1.153 246 T CB -0.415 68.458 68.868 0.008 0.000 0.863 246 T HN 0.444 nan 8.240 nan 0.000 0.428 247 W N 0.956 122.167 121.300 -0.148 0.000 2.335 247 W HA -0.197 4.463 4.660 0.000 0.000 0.311 247 W C 2.550 178.904 176.519 -0.275 0.000 1.213 247 W CA 0.708 57.946 57.345 -0.179 0.000 1.274 247 W CB -0.777 28.575 29.460 -0.181 0.000 1.148 247 W HN 0.230 nan 8.180 nan 0.000 0.498 248 C N -0.082 119.124 119.300 -0.158 0.000 2.435 248 C HA -0.105 4.355 4.460 0.000 0.000 0.279 248 C C 2.587 177.302 174.990 -0.459 0.000 1.321 248 C CA 1.075 59.760 59.018 -0.556 0.000 1.752 248 C CB -1.395 25.935 27.740 -0.683 0.000 1.959 248 C HN 0.322 nan 8.230 nan 0.000 0.500 249 R N 1.004 121.355 120.500 -0.249 0.000 2.092 249 R HA -0.067 4.273 4.340 0.000 0.000 0.231 249 R C 1.908 178.109 176.300 -0.165 0.000 1.119 249 R CA 1.199 57.243 56.100 -0.094 0.000 0.970 249 R CB -0.292 29.985 30.300 -0.037 0.000 0.864 249 R HN 0.542 nan 8.270 nan 0.000 0.440 250 N N 0.791 119.333 118.700 -0.263 0.000 2.244 250 N HA -0.143 4.597 4.740 0.000 0.000 0.183 250 N C 1.631 176.872 175.510 -0.448 0.000 1.016 250 N CA 0.792 53.662 53.050 -0.300 0.000 0.866 250 N CB -0.082 38.222 38.487 -0.304 0.000 0.980 250 N HN 0.203 nan 8.380 nan 0.000 0.430 251 L N 0.231 121.065 121.223 -0.649 0.000 2.109 251 L HA -0.105 4.235 4.340 0.000 0.000 0.207 251 L C 1.718 178.329 176.870 -0.431 0.000 1.086 251 L CA 1.123 55.546 54.840 -0.694 0.000 0.760 251 L CB -0.322 41.130 42.059 -1.013 0.000 0.910 251 L HN 0.194 nan 8.230 nan 0.000 0.437 252 C N -0.130 118.975 119.300 -0.325 0.000 2.446 252 C HA -0.143 4.318 4.460 0.000 0.000 0.277 252 C C 2.755 177.610 174.990 -0.226 0.000 1.275 252 C CA 0.237 59.168 59.018 -0.144 0.000 1.727 252 C CB -0.855 26.885 27.740 -0.001 0.000 2.010 252 C HN 0.482 nan 8.230 nan 0.000 0.486 253 L N 0.362 121.328 121.223 -0.429 0.000 2.042 253 L HA -0.181 4.159 4.340 0.000 0.000 0.210 253 L C 2.585 179.154 176.870 -0.500 0.000 1.076 253 L CA 1.240 55.598 54.840 -0.804 0.000 0.749 253 L CB -0.678 40.546 42.059 -1.392 0.000 0.893 253 L HN 0.338 nan 8.230 nan 0.000 0.432 254 L N -1.025 120.049 121.223 -0.250 0.000 2.093 254 L HA -0.172 4.168 4.340 0.000 0.000 0.208 254 L C 2.647 179.533 176.870 0.027 0.000 1.085 254 L CA 1.903 56.731 54.840 -0.020 0.000 0.755 254 L CB -0.560 41.492 42.059 -0.011 0.000 0.904 254 L HN 0.125 nan 8.230 nan 0.000 0.435 255 S N -0.692 115.011 115.700 0.005 0.000 2.383 255 S HA -0.214 4.256 4.470 0.000 0.000 0.227 255 S C 2.087 176.705 174.600 0.031 0.000 1.026 255 S CA 1.321 59.604 58.200 0.139 0.000 0.981 255 S CB -0.344 62.985 63.200 0.214 0.000 0.818 255 S HN 0.466 nan 8.310 nan 0.000 0.472 256 K N 1.241 121.585 120.400 -0.093 0.000 2.360 256 K HA 0.113 4.433 4.320 0.000 0.000 0.201 256 K C 1.553 178.025 176.600 -0.213 0.000 1.046 256 K CA 0.939 57.145 56.287 -0.135 0.000 0.945 256 K CB -0.545 31.856 32.500 -0.165 0.000 0.750 256 K HN 0.456 nan 8.250 nan 0.000 0.464 257 L N -0.537 120.441 121.223 -0.408 0.000 2.465 257 L HA 0.014 4.354 4.340 0.000 0.000 0.224 257 L C 0.499 176.736 176.870 -1.055 0.000 1.145 257 L CA 0.582 54.953 54.840 -0.781 0.000 0.834 257 L CB -0.034 41.311 42.059 -1.190 0.000 0.944 257 L HN 0.113 nan 8.230 nan 0.000 0.451 258 F N -1.102 118.800 119.950 -0.080 0.000 2.775 258 F HA 0.356 4.883 4.527 0.000 0.000 0.313 258 F C 0.012 175.868 175.800 0.094 0.000 1.121 258 F CA -0.311 57.573 58.000 -0.192 0.000 1.206 258 F CB 0.369 38.893 39.000 -0.794 0.000 1.052 258 F HN -0.230 nan 8.300 nan 0.000 0.524 259 L N 0.193 121.459 121.223 0.071 0.000 2.410 259 L HA 0.360 4.700 4.340 0.000 0.000 0.270 259 L C 0.625 177.022 176.870 -0.788 0.000 0.983 259 L CA -0.539 54.187 54.840 -0.191 0.000 0.822 259 L CB 2.070 44.081 42.059 -0.080 0.000 1.285 259 L HN -0.172 nan 8.230 nan 0.000 0.409 260 D N 0.513 120.210 120.400 -1.172 0.000 2.144 260 D HA -0.100 4.540 4.640 0.000 0.000 0.199 260 D C 0.132 175.887 176.300 -0.909 0.000 0.984 260 D CA 1.655 54.823 54.000 -1.385 0.000 0.834 260 D CB 0.389 40.665 40.800 -0.873 0.000 0.955 260 D HN 0.365 nan 8.370 nan 0.000 0.465 261 H N -1.113 117.820 119.070 -0.228 0.000 2.894 261 H HA 0.512 5.068 4.556 0.000 0.000 0.367 261 H C -0.801 174.493 175.328 -0.058 0.000 1.144 261 H CA -0.765 55.225 56.048 -0.097 0.000 1.180 261 H CB 1.833 31.564 29.762 -0.051 0.000 1.758 261 H HN -0.078 nan 8.280 nan 0.000 0.541 262 K N 1.177 121.641 120.400 0.106 0.000 2.572 262 K HA 0.216 4.536 4.320 0.000 0.000 0.263 262 K C -0.460 176.196 176.600 0.094 0.000 0.932 262 K CA -0.553 55.777 56.287 0.072 0.000 0.838 262 K CB 1.828 34.349 32.500 0.035 0.000 1.366 262 K HN 0.740 nan 8.250 nan 0.000 0.425 263 T N 0.531 115.144 114.554 0.097 0.000 2.791 263 T HA 0.061 4.411 4.350 0.000 0.000 0.323 263 T C 0.507 175.282 174.700 0.126 0.000 1.082 263 T CA -0.666 61.512 62.100 0.130 0.000 1.084 263 T CB 0.316 69.309 68.868 0.207 0.000 0.992 263 T HN 0.508 nan 8.240 nan 0.000 0.547 264 L N 3.706 125.000 121.223 0.118 0.000 2.806 264 L HA 0.007 4.347 4.340 0.000 0.000 0.282 264 L C 1.194 178.102 176.870 0.063 0.000 1.166 264 L CA -0.055 54.833 54.840 0.079 0.000 0.969 264 L CB -0.984 41.099 42.059 0.040 0.000 1.304 264 L HN 0.799 nan 8.230 nan 0.000 0.474 265 Y N 4.256 124.587 120.300 0.051 0.000 2.315 265 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 265 Y C 1.740 177.668 175.900 0.047 0.000 1.154 265 Y CA 1.621 59.722 58.100 0.003 0.000 1.229 265 Y CB -1.201 37.201 38.460 -0.098 0.000 0.980 265 Y HN 0.699 nan 8.280 nan 0.000 0.540 266 Y N 1.797 121.541 120.300 -0.928 0.000 2.181 266 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 266 Y C 0.437 176.239 175.900 -0.164 0.000 1.146 266 Y CA 1.567 59.295 58.100 -0.621 0.000 1.164 266 Y CB -0.355 37.715 38.460 -0.650 0.000 0.982 266 Y HN 0.117 nan 8.280 nan 0.000 0.515 267 D N 0.178 120.608 120.400 0.051 0.000 2.455 267 D HA 0.071 4.711 4.640 0.000 0.000 0.234 267 D C 1.082 177.526 176.300 0.239 0.000 1.224 267 D CA 0.330 54.406 54.000 0.127 0.000 0.999 267 D CB 0.686 41.584 40.800 0.162 0.000 1.072 267 D HN 0.266 nan 8.370 nan 0.000 0.514 268 V N -1.160 118.868 119.914 0.189 0.000 3.660 268 V HA 0.024 4.144 4.120 0.000 0.000 0.276 268 V C 1.196 177.530 176.094 0.400 0.000 1.317 268 V CA 0.183 62.726 62.300 0.404 0.000 1.097 268 V CB 0.201 32.181 31.823 0.261 0.000 0.863 268 V HN 0.020 nan 8.190 nan 0.000 0.438 269 D N 2.191 122.711 120.400 0.199 0.000 2.190 269 D HA -0.064 4.576 4.640 0.000 0.000 0.200 269 D C -0.487 175.851 176.300 0.063 0.000 0.992 269 D CA 1.827 55.901 54.000 0.124 0.000 0.854 269 D CB -1.352 39.486 40.800 0.064 0.000 0.936 269 D HN 0.478 nan 8.370 nan 0.000 0.462 270 P HA 0.046 nan 4.420 nan 0.000 0.241 270 P C -0.225 176.798 177.300 -0.461 0.000 1.191 270 P CA 0.418 63.318 63.100 -0.334 0.000 0.771 270 P CB 0.093 31.452 31.700 -0.569 0.000 0.929 271 F N -1.019 118.960 119.950 0.048 0.000 2.483 271 F HA 0.453 4.980 4.527 0.000 0.000 0.329 271 F C 0.460 176.225 175.800 -0.058 0.000 1.064 271 F CA -1.214 56.734 58.000 -0.086 0.000 0.986 271 F CB 0.918 39.687 39.000 -0.385 0.000 1.218 271 F HN -0.411 nan 8.300 nan 0.000 0.484 272 L N 1.919 123.192 121.223 0.083 0.000 2.341 272 L HA 0.506 4.847 4.340 0.000 0.000 0.278 272 L C -1.343 175.432 176.870 -0.159 0.000 1.005 272 L CA -0.577 54.300 54.840 0.061 0.000 0.818 272 L CB 1.429 43.581 42.059 0.155 0.000 1.259 272 L HN 0.439 nan 8.230 nan 0.000 0.418 273 F N 2.129 122.010 119.950 -0.114 0.000 2.444 273 F HA 0.404 4.931 4.527 0.000 0.000 0.342 273 F C -0.581 174.986 175.800 -0.388 0.000 1.121 273 F CA -0.578 57.378 58.000 -0.072 0.000 0.997 273 F CB 1.058 40.090 39.000 0.053 0.000 1.130 273 F HN 0.189 nan 8.300 nan 0.000 0.454 274 Y N 2.271 122.564 120.300 -0.011 0.000 2.478 274 Y HA 0.431 4.981 4.550 0.000 0.000 0.329 274 Y C -0.185 175.712 175.900 -0.006 0.000 0.967 274 Y CA -0.891 57.117 58.100 -0.154 0.000 1.255 274 Y CB 0.930 38.990 38.460 -0.666 0.000 1.103 274 Y HN 0.485 nan 8.280 nan 0.000 0.497 275 C N 4.976 124.404 119.300 0.213 0.000 2.330 275 C HA 0.560 5.020 4.460 0.000 0.000 0.344 275 C C 0.340 175.311 174.990 -0.032 0.000 1.273 275 C CA -1.015 58.120 59.018 0.197 0.000 1.879 275 C CB 0.106 27.997 27.740 0.251 0.000 2.376 275 C HN 0.854 nan 8.230 nan 0.000 0.534 276 M N 3.757 123.215 119.600 -0.237 0.000 2.336 276 M HA 0.522 5.002 4.480 0.000 0.000 0.342 276 M C 0.018 176.103 176.300 -0.359 0.000 1.128 276 M CA 0.266 55.172 55.300 -0.656 0.000 1.016 276 M CB 1.381 33.414 32.600 -0.945 0.000 1.665 276 M HN 0.937 nan 8.290 nan 0.000 0.445 277 T N 1.678 116.048 114.554 -0.308 0.000 2.900 277 T HA 0.651 5.002 4.350 0.000 0.000 0.295 277 T C -0.713 173.793 174.700 -0.323 0.000 1.044 277 T CA -1.110 60.881 62.100 -0.183 0.000 0.995 277 T CB 1.696 70.674 68.868 0.183 0.000 1.072 277 T HN 0.610 nan 8.240 nan 0.000 0.473 278 R N 1.823 122.103 120.500 -0.366 0.000 2.346 278 R HA 0.462 4.803 4.340 0.000 0.000 0.311 278 R C -0.108 176.025 176.300 -0.278 0.000 0.983 278 R CA -0.639 55.224 56.100 -0.395 0.000 0.880 278 R CB 1.332 31.379 30.300 -0.422 0.000 1.100 278 R HN 0.684 nan 8.270 nan 0.000 0.453 279 R N 1.748 122.070 120.500 -0.297 0.000 2.265 279 R HA 0.322 4.662 4.340 0.000 0.000 0.319 279 R C -0.513 175.705 176.300 -0.136 0.000 1.006 279 R CA -0.600 55.298 56.100 -0.337 0.000 0.880 279 R CB 1.071 31.131 30.300 -0.401 0.000 1.077 279 R HN 0.432 nan 8.270 nan 0.000 0.454 280 D N 0.783 121.135 120.400 -0.080 0.000 2.497 280 D HA 0.023 4.663 4.640 0.000 0.000 0.243 280 D C 0.975 177.304 176.300 0.048 0.000 1.039 280 D CA -0.497 53.548 54.000 0.076 0.000 1.052 280 D CB 1.076 42.060 40.800 0.307 0.000 1.344 280 D HN 0.473 nan 8.370 nan 0.000 0.553 281 E N 0.324 120.568 120.200 0.074 0.000 2.401 281 E HA -0.132 4.218 4.350 0.000 0.000 0.199 281 E C 1.330 177.976 176.600 0.078 0.000 1.023 281 E CA 0.884 57.319 56.400 0.058 0.000 0.859 281 E CB -0.233 29.501 29.700 0.057 0.000 0.780 281 E HN 0.430 nan 8.360 nan 0.000 0.523 282 L N -0.086 121.217 121.223 0.134 0.000 2.592 282 L HA 0.284 4.624 4.340 0.000 0.000 0.227 282 L C 1.245 178.194 176.870 0.131 0.000 1.127 282 L CA 0.207 55.156 54.840 0.181 0.000 0.884 282 L CB -0.144 42.097 42.059 0.303 0.000 1.065 282 L HN 0.331 nan 8.230 nan 0.000 0.457 283 G N -0.661 108.135 108.800 -0.008 0.000 2.416 283 G HA2 -0.191 3.769 3.960 0.000 0.000 0.203 283 G HA3 -0.191 3.769 3.960 0.000 0.000 0.203 283 G C -0.889 173.782 174.900 -0.382 0.000 1.227 283 G CA -0.738 44.316 45.100 -0.077 0.000 1.041 283 G HN 0.220 nan 8.290 nan 0.000 0.546 284 H N 1.225 120.166 119.070 -0.215 0.000 2.548 284 H HA 0.645 5.202 4.556 0.000 0.000 0.331 284 H C -0.038 175.076 175.328 -0.358 0.000 1.093 284 H CA 0.086 56.000 56.048 -0.224 0.000 1.367 284 H CB 0.821 30.606 29.762 0.038 0.000 1.455 284 H HN 0.523 nan 8.280 nan 0.000 0.519 285 H N 2.964 122.082 119.070 0.080 0.000 2.727 285 H HA 0.113 4.670 4.556 0.000 0.000 0.330 285 H C -0.643 174.614 175.328 -0.120 0.000 0.986 285 H CA -0.950 55.073 56.048 -0.042 0.000 1.251 285 H CB 1.523 31.219 29.762 -0.110 0.000 1.493 285 H HN 0.403 nan 8.280 nan 0.000 0.515 286 L N 4.667 125.921 121.223 0.051 0.000 2.477 286 L HA -0.004 4.336 4.340 0.000 0.000 0.272 286 L C 0.925 177.759 176.870 -0.061 0.000 1.157 286 L CA 0.286 55.136 54.840 0.016 0.000 0.889 286 L CB 0.247 42.372 42.059 0.110 0.000 1.158 286 L HN 0.573 nan 8.230 nan 0.000 0.473 287 V N 2.139 121.925 119.914 -0.214 0.000 3.612 287 V HA 0.786 4.906 4.120 0.000 0.000 0.268 287 V C 0.635 176.708 176.094 -0.036 0.000 1.365 287 V CA 0.591 62.727 62.300 -0.274 0.000 1.044 287 V CB -0.228 31.101 31.823 -0.822 0.000 0.820 287 V HN 0.949 nan 8.190 nan 0.000 0.444 288 G N -0.297 108.491 108.800 -0.020 0.000 2.451 288 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 288 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 288 G C -1.677 173.341 174.900 0.196 0.000 1.427 288 G CA -0.079 45.076 45.100 0.092 0.000 0.792 288 G HN 1.278 nan 8.290 nan 0.000 0.498 289 Y N -1.490 118.868 120.300 0.096 0.000 2.741 289 Y HA 0.774 5.324 4.550 0.000 0.000 0.339 289 Y C -2.049 174.014 175.900 0.272 0.000 1.226 289 Y CA -2.096 56.089 58.100 0.141 0.000 1.072 289 Y CB 1.174 39.724 38.460 0.149 0.000 1.331 289 Y HN 1.558 nan 8.280 nan 0.000 0.453 290 F N 0.547 120.463 119.950 -0.058 0.000 2.608 290 F HA 0.861 5.388 4.527 0.000 0.000 0.309 290 F C -1.126 174.802 175.800 0.213 0.000 1.103 290 F CA -0.809 57.079 58.000 -0.187 0.000 0.954 290 F CB 1.476 40.454 39.000 -0.037 0.000 1.267 290 F HN 0.747 nan 8.300 nan 0.000 0.444 291 S N 2.187 118.090 115.700 0.338 0.000 2.713 291 S HA 0.776 5.246 4.470 0.000 0.000 0.283 291 S C -0.993 173.804 174.600 0.328 0.000 1.161 291 S CA -0.853 57.426 58.200 0.131 0.000 0.999 291 S CB 2.031 65.081 63.200 -0.250 0.000 1.039 291 S HN 0.984 nan 8.310 nan 0.000 0.548 292 K N 0.114 120.688 120.400 0.289 0.000 2.543 292 K HA 0.241 4.561 4.320 0.000 0.000 0.255 292 K C -1.455 175.339 176.600 0.323 0.000 0.934 292 K CA -0.298 56.208 56.287 0.365 0.000 0.810 292 K CB 1.887 34.663 32.500 0.460 0.000 1.315 292 K HN 0.809 nan 8.250 nan 0.000 0.433 293 E N 2.926 123.276 120.200 0.250 0.000 2.344 293 E HA 0.035 4.386 4.350 0.000 0.000 0.270 293 E C 0.262 176.904 176.600 0.069 0.000 1.021 293 E CA 0.033 56.467 56.400 0.057 0.000 0.887 293 E CB 1.112 30.827 29.700 0.024 0.000 0.997 293 E HN 0.417 nan 8.360 nan 0.000 0.429 294 K N 1.818 122.227 120.400 0.015 0.000 2.103 294 K HA -0.181 4.139 4.320 0.000 0.000 0.207 294 K C 0.595 177.223 176.600 0.046 0.000 1.048 294 K CA 1.127 57.452 56.287 0.063 0.000 0.930 294 K CB 0.115 32.636 32.500 0.035 0.000 0.716 294 K HN 0.256 nan 8.250 nan 0.000 0.444 295 E N 0.719 120.918 120.200 -0.000 0.000 2.316 295 E HA 0.132 4.482 4.350 0.000 0.000 0.254 295 E C -1.790 174.802 176.600 -0.014 0.000 0.902 295 E CA -0.338 56.061 56.400 -0.002 0.000 0.801 295 E CB 1.562 31.253 29.700 -0.015 0.000 1.270 295 E HN -0.074 nan 8.360 nan 0.000 0.414 296 S N 3.448 119.149 115.700 0.001 0.000 2.438 296 S HA 0.623 5.093 4.470 0.000 0.000 0.316 296 S C 0.941 175.500 174.600 -0.067 0.000 1.084 296 S CA 0.093 58.285 58.200 -0.013 0.000 1.107 296 S CB 1.026 64.244 63.200 0.031 0.000 0.981 296 S HN 0.618 nan 8.310 nan 0.000 0.466 297 A N 3.866 126.637 122.820 -0.082 0.000 1.972 297 A HA -0.044 4.276 4.320 0.000 0.000 0.219 297 A C 1.471 178.951 177.584 -0.174 0.000 1.169 297 A CA 1.542 53.519 52.037 -0.100 0.000 0.635 297 A CB -0.309 18.645 19.000 -0.077 0.000 0.810 297 A HN 0.866 nan 8.150 nan 0.000 0.446 298 D N -1.317 118.889 120.400 -0.322 0.000 2.339 298 D HA 0.240 4.880 4.640 0.000 0.000 0.217 298 D C 1.204 177.216 176.300 -0.479 0.000 1.050 298 D CA 0.866 54.548 54.000 -0.529 0.000 0.856 298 D CB 0.097 40.249 40.800 -1.079 0.000 0.922 298 D HN 0.568 nan 8.370 nan 0.000 0.518 299 G N 1.435 110.077 108.800 -0.263 0.000 2.179 299 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 299 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 299 G C 0.053 174.944 174.900 -0.015 0.000 1.010 299 G CA -0.201 44.832 45.100 -0.110 0.000 0.736 299 G HN 0.434 nan 8.290 nan 0.000 0.513 300 Y N 0.621 120.922 120.300 0.003 0.000 2.526 300 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 300 Y C 1.697 177.588 175.900 -0.016 0.000 1.156 300 Y CA -0.131 57.964 58.100 -0.009 0.000 1.419 300 Y CB 0.591 39.056 38.460 0.008 0.000 1.250 300 Y HN 0.331 nan 8.280 nan 0.000 0.540 301 N N 1.215 119.969 118.700 0.090 0.000 2.270 301 N HA 0.060 4.800 4.740 0.000 0.000 0.198 301 N C -0.923 174.537 175.510 -0.083 0.000 1.117 301 N CA 0.283 53.315 53.050 -0.031 0.000 0.845 301 N CB 0.545 38.928 38.487 -0.174 0.000 0.980 301 N HN 0.287 nan 8.380 nan 0.000 0.486 302 V N 0.018 119.913 119.914 -0.032 0.000 2.752 302 V HA 0.585 4.705 4.120 0.000 0.000 0.302 302 V C 0.221 176.332 176.094 0.029 0.000 1.133 302 V CA -0.499 61.782 62.300 -0.032 0.000 0.919 302 V CB 1.365 33.075 31.823 -0.190 0.000 1.026 302 V HN 0.222 nan 8.190 nan 0.000 0.429 303 A N 3.641 126.534 122.820 0.121 0.000 1.896 303 A HA 0.528 4.848 4.320 0.000 0.000 0.213 303 A C 0.908 178.508 177.584 0.028 0.000 1.306 303 A CA 0.619 52.720 52.037 0.107 0.000 0.626 303 A CB 0.101 19.241 19.000 0.234 0.000 0.994 303 A HN 0.680 nan 8.150 nan 0.000 0.475 304 S N -1.407 114.311 115.700 0.030 0.000 2.568 304 S HA 0.688 5.158 4.470 0.000 0.000 0.293 304 S C -1.080 173.486 174.600 -0.057 0.000 1.089 304 S CA -0.272 57.925 58.200 -0.005 0.000 0.945 304 S CB 1.691 64.898 63.200 0.012 0.000 1.077 304 S HN 0.492 nan 8.310 nan 0.000 0.485 305 I N 2.826 123.339 120.570 -0.095 0.000 2.607 305 I HA 0.701 4.871 4.170 0.000 0.000 0.290 305 I C -2.130 173.876 176.117 -0.186 0.000 1.129 305 I CA -0.918 60.280 61.300 -0.169 0.000 1.042 305 I CB 1.463 39.442 38.000 -0.034 0.000 1.242 305 I HN 0.590 nan 8.210 nan 0.000 0.421 306 L N 6.332 127.367 121.223 -0.313 0.000 2.455 306 L HA 0.632 4.972 4.340 0.000 0.000 0.264 306 L C -1.291 175.552 176.870 -0.044 0.000 0.968 306 L CA 0.156 54.920 54.840 -0.127 0.000 0.827 306 L CB 2.529 44.582 42.059 -0.010 0.000 1.317 306 L HN 0.559 nan 8.230 nan 0.000 0.407 307 T N 5.033 119.573 114.554 -0.023 0.000 2.770 307 T HA 0.502 4.852 4.350 0.000 0.000 0.283 307 T C -0.405 174.257 174.700 -0.064 0.000 0.988 307 T CA -0.392 61.725 62.100 0.029 0.000 0.957 307 T CB 0.790 69.704 68.868 0.077 0.000 0.930 307 T HN 0.409 nan 8.240 nan 0.000 0.443 308 L N 7.102 128.309 121.223 -0.026 0.000 2.559 308 L HA 0.106 4.446 4.340 0.000 0.000 0.282 308 L C -0.778 175.885 176.870 -0.345 0.000 1.232 308 L CA -1.132 53.579 54.840 -0.215 0.000 0.885 308 L CB 0.140 42.174 42.059 -0.042 0.000 1.131 308 L HN 0.425 nan 8.230 nan 0.000 0.498 309 P HA -0.257 nan 4.420 nan 0.000 0.216 309 P C 0.909 177.990 177.300 -0.364 0.000 1.150 309 P CA 1.323 64.134 63.100 -0.482 0.000 0.843 309 P CB -0.004 31.299 31.700 -0.662 0.000 0.787 310 Q N -0.756 118.681 119.800 -0.605 0.000 2.437 310 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 310 Q C 0.825 176.364 176.000 -0.769 0.000 0.972 310 Q CA 1.316 56.606 55.803 -0.855 0.000 0.903 310 Q CB -0.878 26.861 28.738 -1.664 0.000 0.967 310 Q HN 0.429 nan 8.270 nan 0.000 0.486 311 Y N 0.555 120.733 120.300 -0.203 0.000 2.612 311 Y HA 0.311 4.861 4.550 0.000 0.000 0.250 311 Y C 0.620 176.504 175.900 -0.026 0.000 1.175 311 Y CA -0.823 57.256 58.100 -0.035 0.000 1.205 311 Y CB 0.827 39.374 38.460 0.146 0.000 1.201 311 Y HN 0.053 nan 8.280 nan 0.000 0.532 312 Q N 0.829 120.651 119.800 0.036 0.000 2.492 312 Q HA 0.185 4.525 4.340 0.000 0.000 0.238 312 Q C 0.137 176.128 176.000 -0.017 0.000 1.045 312 Q CA -0.230 55.588 55.803 0.026 0.000 0.934 312 Q CB 0.351 29.112 28.738 0.039 0.000 1.276 312 Q HN 0.300 nan 8.270 nan 0.000 0.521 313 R N 0.549 121.037 120.500 -0.021 0.000 3.336 313 R HA -0.230 4.111 4.340 0.000 0.000 0.260 313 R C -0.066 176.174 176.300 -0.099 0.000 1.032 313 R CA 0.706 56.780 56.100 -0.043 0.000 0.693 313 R CB -1.493 28.793 30.300 -0.023 0.000 1.134 313 R HN 0.657 nan 8.270 nan 0.000 0.433 314 M N -1.669 117.816 119.600 -0.192 0.000 2.241 314 M HA 0.162 4.643 4.480 0.000 0.000 0.374 314 M C 1.228 177.321 176.300 -0.346 0.000 0.922 314 M CA 0.778 55.878 55.300 -0.334 0.000 1.031 314 M CB 1.678 33.912 32.600 -0.610 0.000 1.864 314 M HN 0.486 nan 8.290 nan 0.000 0.636 315 G N 0.123 108.816 108.800 -0.177 0.000 2.217 315 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 315 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 315 G C 0.534 175.499 174.900 0.109 0.000 0.990 315 G CA 0.339 45.419 45.100 -0.033 0.000 0.627 315 G HN 0.526 nan 8.290 nan 0.000 0.522 316 Y N 0.597 120.941 120.300 0.073 0.000 2.165 316 Y HA -0.019 4.531 4.550 0.000 0.000 0.286 316 Y C 3.081 179.004 175.900 0.037 0.000 1.155 316 Y CA 0.811 58.941 58.100 0.052 0.000 1.164 316 Y CB -0.300 38.160 38.460 0.000 0.000 0.978 316 Y HN 0.336 nan 8.280 nan 0.000 0.513 317 G N 0.197 109.097 108.800 0.167 0.000 2.442 317 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 317 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 317 G C 1.696 176.587 174.900 -0.015 0.000 1.141 317 G CA 0.756 45.888 45.100 0.054 0.000 0.763 317 G HN 0.147 nan 8.290 nan 0.000 0.554 318 K N 0.312 120.720 120.400 0.014 0.000 2.057 318 K HA 0.091 4.411 4.320 0.000 0.000 0.206 318 K C 2.568 179.180 176.600 0.020 0.000 1.050 318 K CA 0.655 56.938 56.287 -0.007 0.000 0.935 318 K CB -0.436 32.104 32.500 0.067 0.000 0.715 318 K HN 0.372 nan 8.250 nan 0.000 0.439 319 L N 0.693 121.996 121.223 0.134 0.000 2.046 319 L HA -0.189 4.151 4.340 0.000 0.000 0.208 319 L C 2.514 179.524 176.870 0.234 0.000 1.077 319 L CA 0.889 55.854 54.840 0.207 0.000 0.747 319 L CB -0.391 41.852 42.059 0.307 0.000 0.896 319 L HN 0.147 nan 8.230 nan 0.000 0.432 320 L N -0.432 120.926 121.223 0.225 0.000 2.017 320 L HA -0.252 4.088 4.340 0.000 0.000 0.208 320 L C 2.485 179.367 176.870 0.020 0.000 1.073 320 L CA 1.424 56.455 54.840 0.317 0.000 0.745 320 L CB -0.361 41.852 42.059 0.256 0.000 0.894 320 L HN 0.216 nan 8.230 nan 0.000 0.432 321 I N -0.453 119.960 120.570 -0.262 0.000 2.179 321 I HA -0.297 3.873 4.170 0.000 0.000 0.242 321 I C 2.608 178.407 176.117 -0.530 0.000 1.088 321 I CA 1.348 62.298 61.300 -0.583 0.000 1.357 321 I CB -0.307 37.132 38.000 -0.935 0.000 1.051 321 I HN 0.341 nan 8.210 nan 0.000 0.409 322 E N 0.892 120.819 120.200 -0.455 0.000 2.085 322 E HA -0.287 4.063 4.350 0.000 0.000 0.194 322 E C 2.196 178.730 176.600 -0.110 0.000 0.994 322 E CA 1.506 57.779 56.400 -0.212 0.000 0.801 322 E CB -0.130 29.596 29.700 0.043 0.000 0.743 322 E HN 0.387 nan 8.360 nan 0.000 0.453 323 F N 1.301 121.077 119.950 -0.290 0.000 2.134 323 F HA -0.215 4.313 4.527 0.000 0.000 0.299 323 F C 2.629 178.202 175.800 -0.379 0.000 1.097 323 F CA 1.816 59.538 58.000 -0.464 0.000 1.264 323 F CB -0.489 37.974 39.000 -0.896 0.000 1.001 323 F HN 0.099 nan 8.300 nan 0.000 0.479 324 S N -0.938 114.547 115.700 -0.359 0.000 2.400 324 S HA -0.291 4.179 4.470 0.000 0.000 0.232 324 S C 1.986 176.251 174.600 -0.558 0.000 1.025 324 S CA 1.449 59.238 58.200 -0.685 0.000 0.993 324 S CB -1.418 60.994 63.200 -1.313 0.000 0.808 324 S HN 0.545 nan 8.310 nan 0.000 0.478 325 Y N 1.784 121.877 120.300 -0.345 0.000 2.373 325 Y HA 0.095 4.645 4.550 0.000 0.000 0.293 325 Y C 2.769 178.534 175.900 -0.224 0.000 1.129 325 Y CA 1.056 59.041 58.100 -0.192 0.000 1.226 325 Y CB -0.023 38.410 38.460 -0.044 0.000 1.000 325 Y HN 0.233 nan 8.280 nan 0.000 0.549 326 E N 0.261 120.322 120.200 -0.231 0.000 2.150 326 E HA -0.153 4.197 4.350 0.000 0.000 0.193 326 E C 2.186 178.571 176.600 -0.359 0.000 0.985 326 E CA 0.836 57.057 56.400 -0.299 0.000 0.814 326 E CB -0.335 29.077 29.700 -0.481 0.000 0.752 326 E HN 0.520 nan 8.360 nan 0.000 0.466 327 L N 0.536 121.418 121.223 -0.567 0.000 2.027 327 L HA -0.150 4.190 4.340 0.000 0.000 0.206 327 L C 2.482 179.261 176.870 -0.151 0.000 1.074 327 L CA 1.111 55.620 54.840 -0.551 0.000 0.745 327 L CB -0.526 41.050 42.059 -0.805 0.000 0.898 327 L HN 0.018 nan 8.230 nan 0.000 0.433 328 S N -0.129 115.489 115.700 -0.137 0.000 2.370 328 S HA -0.180 4.290 4.470 0.000 0.000 0.226 328 S C 1.928 176.555 174.600 0.046 0.000 1.033 328 S CA 1.292 59.486 58.200 -0.011 0.000 1.011 328 S CB -0.151 63.044 63.200 -0.010 0.000 0.852 328 S HN 0.358 nan 8.310 nan 0.000 0.457 329 K N 1.066 121.487 120.400 0.035 0.000 2.002 329 K HA -0.096 4.224 4.320 0.000 0.000 0.209 329 K C 2.231 178.867 176.600 0.061 0.000 1.048 329 K CA 1.268 57.584 56.287 0.047 0.000 0.930 329 K CB -0.214 32.304 32.500 0.030 0.000 0.714 329 K HN 0.089 nan 8.250 nan 0.000 0.438 330 K N 1.725 122.174 120.400 0.081 0.000 2.152 330 K HA -0.149 4.171 4.320 0.000 0.000 0.206 330 K C 1.584 178.279 176.600 0.159 0.000 1.048 330 K CA 1.381 57.756 56.287 0.146 0.000 0.933 330 K CB 0.086 32.748 32.500 0.272 0.000 0.721 330 K HN 0.129 nan 8.250 nan 0.000 0.447 331 E N 0.052 120.361 120.200 0.182 0.000 2.481 331 E HA -0.013 4.337 4.350 0.000 0.000 0.195 331 E C -0.514 176.132 176.600 0.077 0.000 1.047 331 E CA 0.016 56.503 56.400 0.146 0.000 0.867 331 E CB 0.160 29.970 29.700 0.183 0.000 0.858 331 E HN 0.325 nan 8.360 nan 0.000 0.513 332 N N 1.500 120.239 118.700 0.065 0.000 2.738 332 N HA -0.174 4.566 4.740 0.000 0.000 0.249 332 N C -1.033 174.501 175.510 0.040 0.000 1.047 332 N CA 1.171 54.247 53.050 0.043 0.000 0.707 332 N CB -0.968 37.537 38.487 0.030 0.000 0.937 332 N HN 0.219 nan 8.380 nan 0.000 0.545 333 K N -0.558 119.871 120.400 0.049 0.000 2.508 333 K HA 0.547 4.868 4.320 0.000 0.000 0.260 333 K C 0.108 176.741 176.600 0.055 0.000 0.949 333 K CA -0.867 55.446 56.287 0.043 0.000 0.834 333 K CB 2.505 35.030 32.500 0.042 0.000 1.365 333 K HN -0.012 nan 8.250 nan 0.000 0.437 334 V N -1.414 118.530 119.914 0.050 0.000 2.904 334 V HA 0.907 5.027 4.120 0.000 0.000 0.305 334 V C 0.258 176.398 176.094 0.076 0.000 1.067 334 V CA -0.271 62.075 62.300 0.077 0.000 1.044 334 V CB 1.225 33.078 31.823 0.049 0.000 1.050 334 V HN 0.887 nan 8.190 nan 0.000 0.475 335 G N 0.685 109.558 108.800 0.122 0.000 2.692 335 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 335 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 335 G C -1.259 173.714 174.900 0.121 0.000 1.423 335 G CA -0.163 44.979 45.100 0.070 0.000 0.843 335 G HN 1.219 nan 8.290 nan 0.000 0.486 336 S N 0.160 115.924 115.700 0.106 0.000 2.537 336 S HA 0.784 5.254 4.470 0.000 0.000 0.270 336 S C -2.989 171.634 174.600 0.038 0.000 1.142 336 S CA -1.006 57.278 58.200 0.141 0.000 0.870 336 S CB 2.515 65.819 63.200 0.173 0.000 1.112 336 S HN 0.511 nan 8.310 nan 0.000 0.466 337 P HA 0.114 nan 4.420 nan 0.000 0.271 337 P C -0.625 176.362 177.300 -0.522 0.000 1.218 337 P CA -0.124 62.766 63.100 -0.350 0.000 0.780 337 P CB 0.290 31.545 31.700 -0.742 0.000 0.901 338 E N 2.483 122.250 120.200 -0.721 0.000 2.465 338 E HA -0.023 4.327 4.350 0.000 0.000 0.260 338 E C -0.272 175.888 176.600 -0.733 0.000 0.980 338 E CA -0.069 55.512 56.400 -1.364 0.000 0.927 338 E CB 0.339 29.629 29.700 -0.683 0.000 0.934 338 E HN 0.195 nan 8.360 nan 0.000 0.459 339 K N 4.987 124.994 120.400 -0.654 0.000 2.118 339 K HA 0.442 4.762 4.320 0.000 0.000 0.254 339 K C -2.039 174.503 176.600 -0.097 0.000 0.961 339 K CA -1.872 54.289 56.287 -0.211 0.000 0.876 339 K CB 0.946 33.417 32.500 -0.048 0.000 1.077 339 K HN 0.539 nan 8.250 nan 0.000 0.440 340 P HA 0.398 nan 4.420 nan 0.000 0.279 340 P C -0.680 176.597 177.300 -0.038 0.000 1.252 340 P CA -0.594 62.491 63.100 -0.025 0.000 0.811 340 P CB 0.839 32.547 31.700 0.012 0.000 1.035 341 L N 0.805 122.013 121.223 -0.024 0.000 2.344 341 L HA 0.349 4.689 4.340 0.000 0.000 0.272 341 L C 1.172 178.064 176.870 0.035 0.000 1.035 341 L CA -0.690 54.142 54.840 -0.014 0.000 0.807 341 L CB 1.356 43.394 42.059 -0.035 0.000 1.237 341 L HN 0.487 nan 8.230 nan 0.000 0.442 342 S N -0.721 115.013 115.700 0.057 0.000 2.593 342 S HA 0.088 4.558 4.470 0.000 0.000 0.269 342 S C 0.475 175.128 174.600 0.090 0.000 1.334 342 S CA -0.625 57.627 58.200 0.088 0.000 1.015 342 S CB 0.987 64.258 63.200 0.119 0.000 0.912 342 S HN 0.619 nan 8.310 nan 0.000 0.541 343 D N 0.570 121.026 120.400 0.094 0.000 2.158 343 D HA -0.081 4.559 4.640 0.000 0.000 0.197 343 D C 1.734 178.083 176.300 0.082 0.000 0.995 343 D CA 0.897 54.945 54.000 0.079 0.000 0.846 343 D CB -0.326 40.516 40.800 0.070 0.000 0.941 343 D HN 0.337 nan 8.370 nan 0.000 0.456 344 L N 0.535 121.822 121.223 0.107 0.000 1.994 344 L HA -0.030 4.310 4.340 0.000 0.000 0.208 344 L C 2.541 179.467 176.870 0.094 0.000 1.071 344 L CA 1.923 56.829 54.840 0.111 0.000 0.745 344 L CB -1.470 40.698 42.059 0.180 0.000 0.892 344 L HN 0.115 nan 8.230 nan 0.000 0.431 345 G N -1.018 107.848 108.800 0.109 0.000 2.418 345 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 345 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 345 G C 1.663 176.658 174.900 0.159 0.000 1.158 345 G CA 0.895 46.075 45.100 0.133 0.000 0.771 345 G HN 0.336 nan 8.290 nan 0.000 0.545 346 L N 0.423 121.703 121.223 0.096 0.000 2.083 346 L HA 0.139 4.480 4.340 0.000 0.000 0.209 346 L C 2.656 179.552 176.870 0.044 0.000 1.083 346 L CA 1.273 56.154 54.840 0.067 0.000 0.752 346 L CB -0.390 41.711 42.059 0.069 0.000 0.899 346 L HN 0.205 nan 8.230 nan 0.000 0.433 347 L N -1.592 119.657 121.223 0.044 0.000 2.141 347 L HA -0.141 4.199 4.340 0.000 0.000 0.209 347 L C 2.399 179.263 176.870 -0.011 0.000 1.094 347 L CA 0.996 55.851 54.840 0.026 0.000 0.763 347 L CB -0.508 41.570 42.059 0.031 0.000 0.908 347 L HN 0.209 nan 8.230 nan 0.000 0.437 348 S N -1.265 114.417 115.700 -0.029 0.000 2.371 348 S HA -0.139 4.331 4.470 0.000 0.000 0.224 348 S C 1.876 176.344 174.600 -0.221 0.000 1.029 348 S CA 0.940 59.078 58.200 -0.103 0.000 0.978 348 S CB -0.254 62.870 63.200 -0.127 0.000 0.833 348 S HN 0.313 nan 8.310 nan 0.000 0.466 349 Y N 1.841 121.938 120.300 -0.338 0.000 2.181 349 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 349 Y C 2.621 177.998 175.900 -0.872 0.000 1.146 349 Y CA 1.271 58.917 58.100 -0.755 0.000 1.164 349 Y CB -0.097 37.739 38.460 -1.041 0.000 0.982 349 Y HN 0.105 nan 8.280 nan 0.000 0.515 350 R N -0.529 119.801 120.500 -0.283 0.000 2.096 350 R HA -0.164 4.176 4.340 0.000 0.000 0.235 350 R C 2.458 178.797 176.300 0.066 0.000 1.127 350 R CA 1.038 57.172 56.100 0.056 0.000 0.968 350 R CB -0.537 29.848 30.300 0.142 0.000 0.861 350 R HN 0.326 nan 8.270 nan 0.000 0.440 351 A N 0.435 123.252 122.820 -0.005 0.000 1.877 351 A HA -0.222 4.098 4.320 0.000 0.000 0.216 351 A C 1.983 179.570 177.584 0.006 0.000 1.186 351 A CA 1.210 53.253 52.037 0.010 0.000 0.620 351 A CB -0.732 18.267 19.000 -0.003 0.000 0.822 351 A HN 0.456 nan 8.150 nan 0.000 0.443 352 Y N -0.611 119.603 120.300 -0.143 0.000 2.145 352 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 352 Y C 2.185 178.096 175.900 0.018 0.000 1.145 352 Y CA 1.800 59.824 58.100 -0.128 0.000 1.148 352 Y CB -0.359 37.933 38.460 -0.279 0.000 0.981 352 Y HN 0.452 nan 8.280 nan 0.000 0.507 353 W N -0.262 120.993 121.300 -0.075 0.000 2.363 353 W HA -0.146 4.514 4.660 0.000 0.000 0.296 353 W C 2.958 179.365 176.519 -0.187 0.000 1.212 353 W CA 1.427 58.675 57.345 -0.163 0.000 1.260 353 W CB -1.559 27.929 29.460 0.046 0.000 1.131 353 W HN 0.218 nan 8.180 nan 0.000 0.530 354 S N 0.246 116.013 115.700 0.113 0.000 2.355 354 S HA -0.145 4.325 4.470 0.000 0.000 0.222 354 S C 1.483 176.063 174.600 -0.033 0.000 1.031 354 S CA 1.732 59.958 58.200 0.043 0.000 0.993 354 S CB -0.320 62.913 63.200 0.055 0.000 0.859 354 S HN 0.026 nan 8.310 nan 0.000 0.453 355 D N 0.809 121.164 120.400 -0.076 0.000 2.144 355 D HA -0.049 4.591 4.640 0.000 0.000 0.199 355 D C 2.033 178.256 176.300 -0.127 0.000 0.984 355 D CA 1.436 55.387 54.000 -0.082 0.000 0.834 355 D CB -0.900 39.852 40.800 -0.079 0.000 0.955 355 D HN 0.419 nan 8.370 nan 0.000 0.465 356 T N 1.250 115.635 114.554 -0.281 0.000 2.708 356 T HA -0.054 4.296 4.350 0.000 0.000 0.266 356 T C 2.207 176.821 174.700 -0.144 0.000 1.037 356 T CA 0.570 62.501 62.100 -0.283 0.000 1.146 356 T CB -0.256 68.318 68.868 -0.490 0.000 0.865 356 T HN 0.132 nan 8.240 nan 0.000 0.435 357 L N 0.180 121.333 121.223 -0.117 0.000 2.141 357 L HA 0.009 4.349 4.340 0.000 0.000 0.209 357 L C 2.427 179.259 176.870 -0.063 0.000 1.094 357 L CA 1.101 55.892 54.840 -0.082 0.000 0.763 357 L CB -0.597 41.419 42.059 -0.071 0.000 0.908 357 L HN 0.277 nan 8.230 nan 0.000 0.437 358 I N -0.491 120.054 120.570 -0.042 0.000 2.315 358 I HA -0.226 3.944 4.170 0.000 0.000 0.248 358 I C 2.363 178.486 176.117 0.010 0.000 1.117 358 I CA 1.308 62.603 61.300 -0.009 0.000 1.404 358 I CB -0.312 37.712 38.000 0.039 0.000 1.071 358 I HN 0.219 nan 8.210 nan 0.000 0.419 359 T N 0.852 115.431 114.554 0.041 0.000 2.942 359 T HA 0.005 4.355 4.350 0.000 0.000 0.265 359 T C 1.938 176.618 174.700 -0.033 0.000 1.062 359 T CA 0.630 62.775 62.100 0.074 0.000 1.139 359 T CB 0.028 68.969 68.868 0.121 0.000 0.883 359 T HN 0.103 nan 8.240 nan 0.000 0.468 360 L N 0.866 122.068 121.223 -0.034 0.000 2.056 360 L HA 0.093 4.433 4.340 0.000 0.000 0.207 360 L C 2.302 179.169 176.870 -0.005 0.000 1.078 360 L CA 1.498 56.331 54.840 -0.012 0.000 0.749 360 L CB -1.117 40.922 42.059 -0.033 0.000 0.901 360 L HN 0.333 nan 8.230 nan 0.000 0.433 361 L N -1.420 119.768 121.223 -0.058 0.000 2.275 361 L HA -0.155 4.185 4.340 0.000 0.000 0.215 361 L C 2.263 179.049 176.870 -0.139 0.000 1.119 361 L CA 0.435 55.228 54.840 -0.079 0.000 0.790 361 L CB -0.211 41.791 42.059 -0.095 0.000 0.919 361 L HN 0.063 nan 8.230 nan 0.000 0.443 362 V N -1.261 118.504 119.914 -0.249 0.000 2.922 362 V HA -0.047 4.073 4.120 0.000 0.000 0.242 362 V C 1.916 177.833 176.094 -0.295 0.000 1.094 362 V CA 0.892 62.960 62.300 -0.387 0.000 1.106 362 V CB 0.148 31.423 31.823 -0.912 0.000 0.799 362 V HN 0.352 nan 8.190 nan 0.000 0.474 363 E N -0.947 119.126 120.200 -0.213 0.000 2.400 363 E HA -0.039 4.311 4.350 0.000 0.000 0.195 363 E C 1.759 178.373 176.600 0.023 0.000 1.012 363 E CA 0.650 57.006 56.400 -0.074 0.000 0.875 363 E CB 0.302 29.998 29.700 -0.006 0.000 0.859 363 E HN 0.716 nan 8.360 nan 0.000 0.498 364 H N -0.089 118.935 119.070 -0.076 0.000 2.311 364 H HA 0.284 4.840 4.556 0.000 0.000 0.289 364 H C 0.013 175.315 175.328 -0.044 0.000 1.022 364 H CA 0.562 56.582 56.048 -0.046 0.000 1.416 364 H CB 0.857 30.597 29.762 -0.037 0.000 1.480 364 H HN -0.187 nan 8.280 nan 0.000 0.609 365 Q N -0.070 119.629 119.800 -0.168 0.000 2.377 365 Q HA 0.269 4.609 4.340 0.000 0.000 0.279 365 Q C -0.035 175.919 176.000 -0.075 0.000 1.049 365 Q CA -0.690 54.996 55.803 -0.196 0.000 0.825 365 Q CB 2.657 31.259 28.738 -0.227 0.000 1.401 365 Q HN 0.249 nan 8.270 nan 0.000 0.404 366 K N 0.531 120.887 120.400 -0.074 0.000 2.211 366 K HA -0.036 4.284 4.320 0.000 0.000 0.203 366 K C -0.297 176.297 176.600 -0.011 0.000 1.050 366 K CA 1.094 57.353 56.287 -0.046 0.000 0.945 366 K CB 0.354 32.824 32.500 -0.050 0.000 0.732 366 K HN 0.466 nan 8.250 nan 0.000 0.451 367 E N 0.598 120.794 120.200 -0.006 0.000 2.275 367 E HA 0.426 4.776 4.350 0.000 0.000 0.270 367 E C -1.057 175.573 176.600 0.051 0.000 0.882 367 E CA -0.389 56.031 56.400 0.033 0.000 0.758 367 E CB 2.394 32.097 29.700 0.006 0.000 1.195 367 E HN -0.015 nan 8.360 nan 0.000 0.419 368 I N 1.391 122.000 120.570 0.066 0.000 2.619 368 I HA 0.255 4.425 4.170 0.000 0.000 0.292 368 I C 0.364 176.520 176.117 0.066 0.000 1.100 368 I CA -0.983 60.361 61.300 0.073 0.000 1.043 368 I CB 2.233 40.281 38.000 0.079 0.000 1.239 368 I HN 0.507 nan 8.210 nan 0.000 0.420 369 T N 2.149 116.739 114.554 0.061 0.000 2.828 369 T HA 0.314 4.664 4.350 0.000 0.000 0.290 369 T C 1.361 176.085 174.700 0.041 0.000 1.019 369 T CA -0.629 61.503 62.100 0.053 0.000 1.031 369 T CB 1.070 69.961 68.868 0.038 0.000 1.001 369 T HN 0.360 nan 8.240 nan 0.000 0.531 370 I N 0.889 121.485 120.570 0.043 0.000 2.179 370 I HA -0.117 4.053 4.170 0.000 0.000 0.242 370 I C 2.155 178.273 176.117 0.000 0.000 1.088 370 I CA 1.391 62.702 61.300 0.017 0.000 1.357 370 I CB -1.486 36.525 38.000 0.019 0.000 1.051 370 I HN 0.671 nan 8.210 nan 0.000 0.409 371 D N 0.973 121.378 120.400 0.008 0.000 2.123 371 D HA -0.187 4.453 4.640 0.000 0.000 0.196 371 D C 2.182 178.482 176.300 -0.000 0.000 0.992 371 D CA 1.193 55.194 54.000 0.002 0.000 0.833 371 D CB -0.153 40.652 40.800 0.007 0.000 0.954 371 D HN 0.445 nan 8.370 nan 0.000 0.455 372 E N -0.031 120.175 120.200 0.009 0.000 2.077 372 E HA -0.127 4.223 4.350 0.000 0.000 0.193 372 E C 2.332 178.918 176.600 -0.024 0.000 0.989 372 E CA 0.569 56.973 56.400 0.008 0.000 0.800 372 E CB -0.061 29.667 29.700 0.047 0.000 0.746 372 E HN 0.335 nan 8.360 nan 0.000 0.452 373 I N 0.503 121.059 120.570 -0.024 0.000 2.252 373 I HA -0.247 3.924 4.170 0.000 0.000 0.245 373 I C 2.627 178.709 176.117 -0.059 0.000 1.102 373 I CA 0.696 61.965 61.300 -0.052 0.000 1.385 373 I CB -0.242 37.727 38.000 -0.052 0.000 1.064 373 I HN 0.046 nan 8.210 nan 0.000 0.414 374 S N -0.130 115.545 115.700 -0.042 0.000 2.368 374 S HA -0.205 4.265 4.470 0.000 0.000 0.225 374 S C 2.267 176.857 174.600 -0.016 0.000 1.030 374 S CA 1.913 60.094 58.200 -0.032 0.000 0.999 374 S CB -0.256 62.930 63.200 -0.024 0.000 0.844 374 S HN 0.465 nan 8.310 nan 0.000 0.459 375 S N 0.372 116.061 115.700 -0.019 0.000 2.368 375 S HA 0.035 4.505 4.470 0.000 0.000 0.224 375 S C 1.847 176.431 174.600 -0.026 0.000 1.029 375 S CA 1.245 59.437 58.200 -0.014 0.000 0.988 375 S CB -0.319 62.873 63.200 -0.013 0.000 0.838 375 S HN 0.604 nan 8.310 nan 0.000 0.462 376 M N 0.690 120.256 119.600 -0.056 0.000 2.506 376 M HA 0.053 4.533 4.480 0.000 0.000 0.260 376 M C 1.770 178.036 176.300 -0.058 0.000 1.104 376 M CA 1.293 56.544 55.300 -0.081 0.000 1.112 376 M CB 0.046 32.549 32.600 -0.162 0.000 1.401 376 M HN 0.609 nan 8.290 nan 0.000 0.473 377 T N -5.721 108.804 114.554 -0.048 0.000 2.969 377 T HA 0.231 4.581 4.350 0.000 0.000 0.258 377 T C 0.866 175.576 174.700 0.016 0.000 0.962 377 T CA 0.368 62.436 62.100 -0.053 0.000 0.903 377 T CB 0.340 69.127 68.868 -0.136 0.000 1.177 377 T HN 0.172 nan 8.240 nan 0.000 0.511 378 S N 0.592 116.328 115.700 0.060 0.000 3.261 378 S HA -0.145 4.325 4.470 0.000 0.000 0.287 378 S C 0.205 174.943 174.600 0.231 0.000 1.281 378 S CA 0.757 59.054 58.200 0.162 0.000 1.053 378 S CB -1.920 61.439 63.200 0.265 0.000 1.251 378 S HN 0.717 nan 8.310 nan 0.000 0.659 379 M N 1.958 121.594 119.600 0.060 0.000 2.242 379 M HA 0.210 4.690 4.480 0.000 0.000 0.344 379 M C 1.128 177.419 176.300 -0.015 0.000 1.140 379 M CA 0.278 55.588 55.300 0.018 0.000 1.160 379 M CB 0.574 33.053 32.600 -0.202 0.000 1.491 379 M HN 0.401 nan 8.290 nan 0.000 0.459 380 T N -1.192 113.337 114.554 -0.043 0.000 2.882 380 T HA 0.169 4.519 4.350 0.000 0.000 0.287 380 T C 1.056 175.664 174.700 -0.153 0.000 1.014 380 T CA -0.778 61.275 62.100 -0.078 0.000 1.049 380 T CB 0.960 69.786 68.868 -0.071 0.000 1.001 380 T HN 0.699 nan 8.240 nan 0.000 0.525 381 T N 2.077 116.557 114.554 -0.124 0.000 2.653 381 T HA -0.172 4.178 4.350 0.000 0.000 0.268 381 T C 2.137 176.707 174.700 -0.217 0.000 1.035 381 T CA 2.280 64.297 62.100 -0.137 0.000 1.154 381 T CB -0.951 67.855 68.868 -0.103 0.000 0.862 381 T HN 0.834 nan 8.240 nan 0.000 0.441 382 T N 2.027 116.424 114.554 -0.261 0.000 2.652 382 T HA -0.143 4.207 4.350 0.000 0.000 0.267 382 T C 1.725 176.069 174.700 -0.592 0.000 1.039 382 T CA 1.546 63.383 62.100 -0.437 0.000 1.153 382 T CB -0.525 68.129 68.868 -0.358 0.000 0.863 382 T HN 0.386 nan 8.240 nan 0.000 0.428 383 D N 0.661 120.746 120.400 -0.525 0.000 2.178 383 D HA 0.033 4.673 4.640 0.000 0.000 0.202 383 D C 2.086 178.025 176.300 -0.601 0.000 0.974 383 D CA 0.592 54.128 54.000 -0.774 0.000 0.841 383 D CB -0.299 39.777 40.800 -1.206 0.000 0.953 383 D HN 0.381 nan 8.370 nan 0.000 0.478 384 I N 0.492 120.818 120.570 -0.407 0.000 2.163 384 I HA -0.212 3.958 4.170 0.000 0.000 0.240 384 I C 2.426 178.452 176.117 -0.151 0.000 1.081 384 I CA 0.692 61.840 61.300 -0.253 0.000 1.353 384 I CB -0.136 37.759 38.000 -0.174 0.000 1.054 384 I HN -0.042 nan 8.210 nan 0.000 0.407 385 L N -0.234 120.902 121.223 -0.145 0.000 2.046 385 L HA -0.252 4.088 4.340 0.000 0.000 0.208 385 L C 2.589 179.490 176.870 0.052 0.000 1.077 385 L CA 1.631 56.443 54.840 -0.048 0.000 0.747 385 L CB -0.968 41.052 42.059 -0.066 0.000 0.896 385 L HN 0.349 nan 8.230 nan 0.000 0.432 386 H N -1.062 117.962 119.070 -0.077 0.000 2.387 386 H HA -0.143 4.413 4.556 0.000 0.000 0.299 386 H C 2.284 177.608 175.328 -0.005 0.000 1.090 386 H CA 1.430 57.457 56.048 -0.035 0.000 1.332 386 H CB 0.137 29.874 29.762 -0.041 0.000 1.386 386 H HN 0.321 nan 8.280 nan 0.000 0.516 387 T N 0.353 114.962 114.554 0.092 0.000 2.770 387 T HA -0.087 4.264 4.350 0.000 0.000 0.263 387 T C 2.346 177.073 174.700 0.045 0.000 1.039 387 T CA 0.879 63.032 62.100 0.089 0.000 1.142 387 T CB -0.342 68.564 68.868 0.063 0.000 0.868 387 T HN 0.429 nan 8.240 nan 0.000 0.435 388 A N 1.756 124.583 122.820 0.013 0.000 1.972 388 A HA -0.129 4.191 4.320 0.000 0.000 0.219 388 A C 2.253 179.846 177.584 0.015 0.000 1.169 388 A CA 1.520 53.554 52.037 -0.005 0.000 0.635 388 A CB -0.421 18.580 19.000 0.001 0.000 0.810 388 A HN 0.448 nan 8.150 nan 0.000 0.446 389 K N -1.044 119.387 120.400 0.052 0.000 2.062 389 K HA -0.068 4.252 4.320 0.000 0.000 0.205 389 K C 2.033 178.659 176.600 0.043 0.000 1.051 389 K CA 1.637 57.959 56.287 0.059 0.000 0.941 389 K CB -0.364 32.182 32.500 0.076 0.000 0.719 389 K HN 0.432 nan 8.250 nan 0.000 0.440 390 T N 1.739 116.321 114.554 0.047 0.000 2.803 390 T HA -0.084 4.266 4.350 0.000 0.000 0.269 390 T C 1.579 176.294 174.700 0.025 0.000 1.052 390 T CA 0.980 63.105 62.100 0.041 0.000 1.136 390 T CB -0.010 68.895 68.868 0.063 0.000 0.864 390 T HN 0.123 nan 8.240 nan 0.000 0.467 391 L N 0.640 121.867 121.223 0.007 0.000 2.592 391 L HA 0.200 4.540 4.340 0.000 0.000 0.227 391 L C 0.280 177.124 176.870 -0.044 0.000 1.127 391 L CA -0.061 54.765 54.840 -0.023 0.000 0.884 391 L CB -0.217 41.811 42.059 -0.051 0.000 1.065 391 L HN 0.245 nan 8.230 nan 0.000 0.457 392 N N 1.046 119.736 118.700 -0.016 0.000 2.758 392 N HA -0.202 4.538 4.740 0.000 0.000 0.248 392 N C 0.493 175.969 175.510 -0.056 0.000 1.076 392 N CA 1.193 54.250 53.050 0.012 0.000 0.696 392 N CB -1.453 37.058 38.487 0.041 0.000 0.979 392 N HN 0.543 nan 8.380 nan 0.000 0.550 393 I N -3.440 117.024 120.570 -0.178 0.000 3.936 393 I HA 0.270 4.441 4.170 0.000 0.000 0.330 393 I C 0.234 176.241 176.117 -0.184 0.000 1.509 393 I CA -0.499 60.458 61.300 -0.572 0.000 1.126 393 I CB 0.276 37.910 38.000 -0.610 0.000 1.115 393 I HN -0.074 nan 8.210 nan 0.000 0.424 394 L N 2.750 124.039 121.223 0.110 0.000 2.290 394 L HA 0.563 4.903 4.340 0.000 0.000 0.284 394 L C -0.066 176.992 176.870 0.313 0.000 1.078 394 L CA 0.302 55.266 54.840 0.206 0.000 0.815 394 L CB 0.733 42.904 42.059 0.187 0.000 1.162 394 L HN 0.427 nan 8.230 nan 0.000 0.435 395 R N 3.180 123.834 120.500 0.258 0.000 2.766 395 R HA 0.370 4.710 4.340 0.000 0.000 0.270 395 R C -2.031 174.269 176.300 -0.001 0.000 1.035 395 R CA -0.821 55.364 56.100 0.141 0.000 0.911 395 R CB 1.251 31.635 30.300 0.141 0.000 1.243 395 R HN 0.537 nan 8.270 nan 0.000 0.460 396 Y N 1.596 121.798 120.300 -0.164 0.000 2.331 396 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 396 Y C -1.849 174.066 175.900 0.024 0.000 0.960 396 Y CA -0.495 57.493 58.100 -0.186 0.000 1.130 396 Y CB 1.281 39.595 38.460 -0.244 0.000 1.164 396 Y HN 0.554 nan 8.280 nan 0.000 0.458 397 Y N 5.158 125.174 120.300 -0.473 0.000 2.504 397 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 397 Y C -0.247 175.406 175.900 -0.412 0.000 1.023 397 Y CA -1.882 56.017 58.100 -0.333 0.000 1.020 397 Y CB 1.431 39.788 38.460 -0.172 0.000 1.282 397 Y HN 0.694 nan 8.280 nan 0.000 0.454 398 K N 4.259 124.108 120.400 -0.919 0.000 3.078 398 K HA -0.238 4.082 4.320 0.000 0.000 0.261 398 K C 0.772 177.084 176.600 -0.480 0.000 0.947 398 K CA 1.241 57.103 56.287 -0.708 0.000 0.702 398 K CB -1.637 30.417 32.500 -0.743 0.000 1.318 398 K HN 1.433 nan 8.250 nan 0.000 0.473 399 G N -0.106 108.344 108.800 -0.582 0.000 2.157 399 G HA2 -0.338 3.622 3.960 0.000 0.000 0.248 399 G HA3 -0.338 3.622 3.960 0.000 0.000 0.248 399 G C -0.200 174.466 174.900 -0.391 0.000 0.979 399 G CA 0.800 45.669 45.100 -0.385 0.000 0.650 399 G HN 0.651 nan 8.290 nan 0.000 0.529 400 Q N -1.464 117.921 119.800 -0.691 0.000 2.578 400 Q HA 0.546 4.886 4.340 0.000 0.000 0.284 400 Q C -1.053 174.873 176.000 -0.123 0.000 0.960 400 Q CA -1.137 54.558 55.803 -0.179 0.000 0.809 400 Q CB 0.848 29.568 28.738 -0.031 0.000 1.462 400 Q HN 0.287 nan 8.270 nan 0.000 0.392 401 H N 1.297 120.430 119.070 0.104 0.000 3.004 401 H HA 0.378 4.934 4.556 0.000 0.000 0.316 401 H C -0.078 175.299 175.328 0.082 0.000 1.014 401 H CA 0.986 57.122 56.048 0.147 0.000 1.454 401 H CB 0.316 30.169 29.762 0.150 0.000 1.472 401 H HN 0.566 nan 8.280 nan 0.000 0.571 402 I N 1.300 121.947 120.570 0.129 0.000 3.264 402 I HA 0.553 4.724 4.170 0.000 0.000 0.315 402 I C -0.834 175.374 176.117 0.152 0.000 1.154 402 I CA -1.538 59.836 61.300 0.124 0.000 0.962 402 I CB 2.397 40.465 38.000 0.115 0.000 1.265 402 I HN 0.522 nan 8.210 nan 0.000 0.463 403 I N 1.018 121.651 120.570 0.106 0.000 2.493 403 I HA 0.737 4.907 4.170 0.000 0.000 0.298 403 I C -1.200 174.951 176.117 0.057 0.000 0.998 403 I CA -0.566 60.753 61.300 0.033 0.000 1.137 403 I CB 1.847 39.819 38.000 -0.047 0.000 1.310 403 I HN 0.735 nan 8.210 nan 0.000 0.445 404 F N 4.405 124.338 119.950 -0.027 0.000 2.611 404 F HA 0.789 5.316 4.527 0.000 0.000 0.324 404 F C -1.325 174.445 175.800 -0.049 0.000 1.061 404 F CA -1.488 56.479 58.000 -0.055 0.000 0.954 404 F CB 1.132 40.083 39.000 -0.081 0.000 1.301 404 F HN 0.521 nan 8.300 nan 0.000 0.482 405 L N 3.276 124.551 121.223 0.085 0.000 2.312 405 L HA 0.489 4.829 4.340 0.000 0.000 0.281 405 L C -0.583 176.364 176.870 0.128 0.000 1.070 405 L CA -0.086 54.756 54.840 0.004 0.000 0.805 405 L CB 0.700 42.751 42.059 -0.014 0.000 1.174 405 L HN 0.990 nan 8.230 nan 0.000 0.434 406 N N 1.291 120.018 118.700 0.045 0.000 3.102 406 N HA 0.254 4.994 4.740 0.000 0.000 0.299 406 N C -0.138 175.396 175.510 0.040 0.000 1.482 406 N CA -0.705 52.405 53.050 0.100 0.000 0.785 406 N CB 0.858 39.443 38.487 0.164 0.000 1.680 406 N HN 0.396 nan 8.380 nan 0.000 0.594 407 E N 0.505 120.732 120.200 0.045 0.000 2.072 407 E HA -0.173 4.177 4.350 0.000 0.000 0.191 407 E C 1.009 177.624 176.600 0.025 0.000 0.985 407 E CA 1.476 57.894 56.400 0.030 0.000 0.801 407 E CB -0.483 29.235 29.700 0.030 0.000 0.750 407 E HN 0.703 nan 8.360 nan 0.000 0.452 408 D N -0.536 119.877 120.400 0.022 0.000 2.149 408 D HA -0.162 4.478 4.640 0.000 0.000 0.198 408 D C 1.632 177.938 176.300 0.011 0.000 0.990 408 D CA 1.031 55.039 54.000 0.015 0.000 0.839 408 D CB 0.013 40.818 40.800 0.008 0.000 0.948 408 D HN 0.088 nan 8.370 nan 0.000 0.460 409 I N 0.396 120.963 120.570 -0.005 0.000 2.202 409 I HA -0.184 3.987 4.170 0.000 0.000 0.242 409 I C 2.592 178.734 176.117 0.043 0.000 1.091 409 I CA 0.766 62.063 61.300 -0.005 0.000 1.368 409 I CB -1.250 36.716 38.000 -0.057 0.000 1.058 409 I HN 0.232 nan 8.210 nan 0.000 0.410 410 L N 0.572 121.815 121.223 0.034 0.000 2.042 410 L HA -0.282 4.058 4.340 0.000 0.000 0.210 410 L C 2.394 179.334 176.870 0.117 0.000 1.076 410 L CA 1.805 56.688 54.840 0.073 0.000 0.749 410 L CB -0.441 41.642 42.059 0.041 0.000 0.893 410 L HN 0.295 nan 8.230 nan 0.000 0.432 411 D N 0.126 120.567 120.400 0.069 0.000 2.087 411 D HA -0.215 4.425 4.640 0.000 0.000 0.192 411 D C 2.233 178.566 176.300 0.054 0.000 0.993 411 D CA 1.602 55.634 54.000 0.053 0.000 0.828 411 D CB 0.032 40.852 40.800 0.032 0.000 0.968 411 D HN 0.110 nan 8.370 nan 0.000 0.448 412 R N -1.243 119.290 120.500 0.055 0.000 2.105 412 R HA -0.180 4.160 4.340 0.000 0.000 0.239 412 R C 2.410 178.747 176.300 0.062 0.000 1.135 412 R CA 1.433 57.559 56.100 0.044 0.000 0.967 412 R CB -0.624 29.698 30.300 0.037 0.000 0.861 412 R HN 0.346 nan 8.270 nan 0.000 0.442 413 Y N 2.212 122.501 120.300 -0.019 0.000 2.070 413 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 413 Y C 1.914 177.807 175.900 -0.012 0.000 1.148 413 Y CA 1.606 59.695 58.100 -0.018 0.000 1.125 413 Y CB -0.386 38.064 38.460 -0.017 0.000 0.975 413 Y HN 0.022 nan 8.280 nan 0.000 0.492 414 N N 0.504 119.190 118.700 -0.023 0.000 2.149 414 N HA -0.228 4.512 4.740 0.000 0.000 0.188 414 N C 2.090 177.520 175.510 -0.134 0.000 1.019 414 N CA 1.593 54.577 53.050 -0.110 0.000 0.857 414 N CB -0.524 37.974 38.487 0.018 0.000 0.997 414 N HN 0.456 nan 8.380 nan 0.000 0.426 415 R N 1.144 121.597 120.500 -0.078 0.000 2.066 415 R HA -0.020 4.320 4.340 0.000 0.000 0.232 415 R C 2.352 178.592 176.300 -0.100 0.000 1.131 415 R CA 0.730 56.790 56.100 -0.067 0.000 0.955 415 R CB -0.486 29.794 30.300 -0.033 0.000 0.851 415 R HN 0.192 nan 8.270 nan 0.000 0.432 416 L N 1.038 122.186 121.223 -0.125 0.000 2.012 416 L HA -0.232 4.109 4.340 0.000 0.000 0.210 416 L C 2.245 179.003 176.870 -0.187 0.000 1.073 416 L CA 1.617 56.377 54.840 -0.134 0.000 0.748 416 L CB -0.291 41.693 42.059 -0.125 0.000 0.891 416 L HN 0.177 nan 8.230 nan 0.000 0.431 417 K N 0.077 120.282 120.400 -0.325 0.000 2.063 417 K HA -0.139 4.181 4.320 0.000 0.000 0.208 417 K C 2.061 178.559 176.600 -0.171 0.000 1.048 417 K CA 1.437 57.541 56.287 -0.306 0.000 0.928 417 K CB -0.601 31.615 32.500 -0.474 0.000 0.713 417 K HN 0.459 nan 8.250 nan 0.000 0.442 418 A N 1.620 124.354 122.820 -0.143 0.000 1.978 418 A HA -0.196 4.124 4.320 0.000 0.000 0.220 418 A C 1.925 179.466 177.584 -0.072 0.000 1.170 418 A CA 1.637 53.621 52.037 -0.088 0.000 0.636 418 A CB -0.363 18.596 19.000 -0.068 0.000 0.810 418 A HN 0.317 nan 8.150 nan 0.000 0.448 419 K N 0.138 120.491 120.400 -0.078 0.000 2.442 419 K HA -0.098 4.222 4.320 0.000 0.000 0.198 419 K C -0.112 176.452 176.600 -0.060 0.000 1.042 419 K CA 0.850 57.100 56.287 -0.060 0.000 0.958 419 K CB -0.243 32.222 32.500 -0.057 0.000 0.766 419 K HN 0.748 nan 8.250 nan 0.000 0.474 420 K N 0.952 121.309 120.400 -0.071 0.000 4.040 420 K HA -0.247 4.073 4.320 0.000 0.000 0.279 420 K C -1.093 175.466 176.600 -0.068 0.000 0.890 420 K CA 0.801 57.048 56.287 -0.067 0.000 0.782 420 K CB -1.615 30.852 32.500 -0.056 0.000 1.613 420 K HN 0.178 nan 8.250 nan 0.000 0.440 421 R N 1.001 121.463 120.500 -0.062 0.000 2.549 421 R HA 0.379 4.719 4.340 0.000 0.000 0.267 421 R C 0.336 176.600 176.300 -0.061 0.000 1.045 421 R CA -1.110 54.957 56.100 -0.054 0.000 1.115 421 R CB 0.767 31.054 30.300 -0.023 0.000 1.121 421 R HN 0.271 nan 8.270 nan 0.000 0.543 422 R N 0.640 121.095 120.500 -0.076 0.000 2.500 422 R HA 0.278 4.618 4.340 0.000 0.000 0.275 422 R C 0.158 176.489 176.300 0.053 0.000 1.051 422 R CA -0.134 55.917 56.100 -0.081 0.000 1.088 422 R CB 1.433 31.578 30.300 -0.258 0.000 1.063 422 R HN 0.819 nan 8.270 nan 0.000 0.511 423 T N -2.301 112.306 114.554 0.089 0.000 2.838 423 T HA 0.513 4.863 4.350 0.000 0.000 0.292 423 T C -0.046 174.761 174.700 0.178 0.000 1.113 423 T CA -0.864 61.316 62.100 0.132 0.000 1.008 423 T CB 1.194 70.127 68.868 0.108 0.000 1.259 423 T HN 0.180 nan 8.240 nan 0.000 0.520 424 I N 2.105 122.771 120.570 0.160 0.000 2.331 424 I HA 0.333 4.503 4.170 0.000 0.000 0.292 424 I C -0.013 176.231 176.117 0.211 0.000 0.998 424 I CA -0.385 61.008 61.300 0.155 0.000 1.267 424 I CB 1.164 39.169 38.000 0.009 0.000 1.386 424 I HN 0.804 nan 8.210 nan 0.000 0.476 425 D N 9.622 130.242 120.400 0.366 0.000 2.365 425 D HA 0.200 4.840 4.640 0.000 0.000 0.237 425 D C -1.508 174.971 176.300 0.298 0.000 1.190 425 D CA -1.971 52.196 54.000 0.279 0.000 0.867 425 D CB 1.773 42.717 40.800 0.240 0.000 1.050 425 D HN 0.233 nan 8.370 nan 0.000 0.491 426 P HA -0.151 nan 4.420 nan 0.000 0.219 426 P C 0.605 177.990 177.300 0.141 0.000 1.146 426 P CA 1.014 64.193 63.100 0.133 0.000 0.808 426 P CB 0.310 32.052 31.700 0.070 0.000 0.779 427 N N -0.357 118.416 118.700 0.122 0.000 2.453 427 N HA -0.048 4.692 4.740 0.000 0.000 0.183 427 N C 1.682 177.241 175.510 0.082 0.000 1.041 427 N CA 0.358 53.462 53.050 0.090 0.000 0.900 427 N CB -0.237 38.289 38.487 0.065 0.000 0.961 427 N HN 0.155 nan 8.380 nan 0.000 0.443 428 R N 0.201 120.760 120.500 0.099 0.000 2.310 428 R HA 0.114 4.454 4.340 0.000 0.000 0.202 428 R C -0.314 176.015 176.300 0.047 0.000 0.933 428 R CA -0.110 55.965 56.100 -0.042 0.000 1.054 428 R CB 0.174 30.280 30.300 -0.324 0.000 0.985 428 R HN 0.089 nan 8.270 nan 0.000 0.489 429 L N 2.279 123.656 121.223 0.257 0.000 2.312 429 L HA 0.213 4.553 4.340 0.000 0.000 0.287 429 L C -0.668 176.341 176.870 0.232 0.000 1.091 429 L CA 0.019 55.052 54.840 0.322 0.000 0.846 429 L CB 0.477 42.665 42.059 0.215 0.000 1.219 429 L HN -0.040 nan 8.230 nan 0.000 0.439 430 I N 5.712 126.419 120.570 0.229 0.000 2.276 430 I HA 0.268 4.438 4.170 0.000 0.000 0.290 430 I C -0.694 175.621 176.117 0.330 0.000 1.109 430 I CA -0.362 61.060 61.300 0.203 0.000 1.229 430 I CB -0.573 37.504 38.000 0.128 0.000 1.452 430 I HN 0.772 nan 8.210 nan 0.000 0.497 431 W N 7.267 128.611 121.300 0.073 0.000 3.363 431 W HA 0.441 5.101 4.660 0.000 0.000 0.306 431 W C -1.569 174.983 176.519 0.055 0.000 1.253 431 W CA -0.888 56.506 57.345 0.081 0.000 1.195 431 W CB 1.409 30.932 29.460 0.106 0.000 1.366 431 W HN 0.307 nan 8.180 nan 0.000 0.551 432 K N 6.596 126.620 120.400 -0.627 0.000 2.413 432 K HA 0.499 4.819 4.320 0.000 0.000 0.257 432 K C -2.302 173.543 176.600 -1.258 0.000 0.946 432 K CA -1.768 54.113 56.287 -0.676 0.000 0.823 432 K CB 1.820 34.122 32.500 -0.330 0.000 1.109 432 K HN 0.191 nan 8.250 nan 0.000 0.427 433 P HA 0.155 nan 4.420 nan 0.000 0.271 433 P C -2.361 174.684 177.300 -0.425 0.000 1.233 433 P CA -0.829 61.704 63.100 -0.945 0.000 0.789 433 P CB -0.236 31.220 31.700 -0.407 0.000 0.951 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 63.044 63.100 -0.094 0.000 0.800 434 P CB 0.000 31.699 31.700 -0.001 0.000 0.726