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 1mja_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 VAXILTLPQY 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 0.000 177.584 177.584 -0.000 0.000 1.274 162 A CA 0.000 52.038 52.037 0.001 0.000 0.836 162 A CB 0.000 19.000 19.000 0.000 0.000 0.831 163 R N 1.113 121.614 120.500 0.000 0.000 2.340 163 R HA 0.494 4.835 4.340 0.000 0.000 0.300 163 R C -0.690 175.607 176.300 -0.006 0.000 1.069 163 R CA -0.363 55.736 56.100 -0.001 0.000 0.984 163 R CB 1.621 31.922 30.300 0.002 0.000 1.003 163 R HN 0.386 nan 8.270 nan 0.000 0.459 164 V N 5.489 125.399 119.914 -0.006 0.000 2.266 164 V HA 0.247 4.367 4.120 0.000 0.000 0.271 164 V C 0.334 176.424 176.094 -0.006 0.000 1.032 164 V CA -0.668 61.627 62.300 -0.008 0.000 0.806 164 V CB 0.726 32.546 31.823 -0.006 0.000 1.052 164 V HN 0.593 nan 8.190 nan 0.000 0.449 165 R N 2.269 122.761 120.500 -0.013 0.000 2.560 165 R HA 0.374 4.714 4.340 0.000 0.000 0.270 165 R C -0.100 176.197 176.300 -0.005 0.000 1.074 165 R CA -0.541 55.553 56.100 -0.011 0.000 1.140 165 R CB 1.121 31.409 30.300 -0.020 0.000 1.073 165 R HN 0.607 nan 8.270 nan 0.000 0.527 166 N N 0.537 119.244 118.700 0.011 0.000 2.476 166 N HA 0.091 4.831 4.740 0.000 0.000 0.275 166 N C -1.019 174.489 175.510 -0.003 0.000 1.190 166 N CA -0.645 52.430 53.050 0.040 0.000 0.977 166 N CB 0.637 39.167 38.487 0.071 0.000 1.200 166 N HN 0.300 nan 8.380 nan 0.000 0.515 167 L N 2.706 123.915 121.223 -0.023 0.000 2.433 167 L HA 0.313 4.653 4.340 0.000 0.000 0.284 167 L C 0.232 177.065 176.870 -0.063 0.000 1.120 167 L CA 0.386 55.165 54.840 -0.102 0.000 0.879 167 L CB -0.735 41.198 42.059 -0.211 0.000 1.232 167 L HN 0.513 nan 8.230 nan 0.000 0.454 168 N N 4.892 123.571 118.700 -0.034 0.000 2.325 168 N HA 0.104 4.844 4.740 0.000 0.000 0.182 168 N C -0.392 175.115 175.510 -0.005 0.000 1.088 168 N CA 0.162 53.208 53.050 -0.006 0.000 0.879 168 N CB 0.304 38.800 38.487 0.014 0.000 0.983 168 N HN 0.651 nan 8.380 nan 0.000 0.471 169 R N 0.304 120.791 120.500 -0.021 0.000 2.604 169 R HA 0.412 4.752 4.340 0.000 0.000 0.261 169 R C -1.203 175.059 176.300 -0.063 0.000 1.080 169 R CA -0.721 55.365 56.100 -0.024 0.000 0.917 169 R CB 0.604 30.900 30.300 -0.008 0.000 1.252 169 R HN -0.048 nan 8.270 nan 0.000 0.456 170 I N -0.167 120.350 120.570 -0.088 0.000 2.493 170 I HA 0.588 4.758 4.170 0.000 0.000 0.298 170 I C -0.588 175.429 176.117 -0.167 0.000 0.998 170 I CA -1.364 59.851 61.300 -0.143 0.000 1.137 170 I CB 1.886 39.807 38.000 -0.132 0.000 1.310 170 I HN 0.539 nan 8.210 nan 0.000 0.445 171 I N 6.361 126.754 120.570 -0.295 0.000 2.328 171 I HA 0.380 4.550 4.170 0.000 0.000 0.287 171 I C -0.427 175.554 176.117 -0.228 0.000 1.012 171 I CA -0.234 60.851 61.300 -0.358 0.000 1.195 171 I CB 1.510 39.030 38.000 -0.800 0.000 1.350 171 I HN 0.607 nan 8.210 nan 0.000 0.464 172 M N 6.494 126.042 119.600 -0.088 0.000 2.018 172 M HA 0.484 4.964 4.480 0.000 0.000 0.311 172 M C 0.520 176.860 176.300 0.066 0.000 0.928 172 M CA 0.138 55.431 55.300 -0.011 0.000 0.911 172 M CB 0.858 33.465 32.600 0.012 0.000 1.447 172 M HN 0.838 nan 8.290 nan 0.000 0.407 173 G N 4.409 113.228 108.800 0.032 0.000 2.556 173 G HA2 -0.372 3.588 3.960 0.000 0.000 0.283 173 G HA3 -0.372 3.588 3.960 0.000 0.000 0.283 173 G C 0.251 175.124 174.900 -0.046 0.000 1.177 173 G CA 0.590 45.717 45.100 0.044 0.000 0.978 173 G HN 0.911 nan 8.290 nan 0.000 0.554 174 K N 0.006 120.285 120.400 -0.201 0.000 2.426 174 K HA 0.262 4.582 4.320 0.000 0.000 0.193 174 K C 0.259 176.619 176.600 -0.400 0.000 1.028 174 K CA 0.353 56.447 56.287 -0.322 0.000 1.047 174 K CB 0.102 32.342 32.500 -0.433 0.000 0.821 174 K HN 0.502 nan 8.250 nan 0.000 0.513 175 Y N 2.106 122.342 120.300 -0.107 0.000 2.308 175 Y HA 0.204 4.754 4.550 0.000 0.000 0.329 175 Y C -0.201 175.616 175.900 -0.138 0.000 1.111 175 Y CA -0.910 57.111 58.100 -0.131 0.000 1.179 175 Y CB 1.262 39.618 38.460 -0.174 0.000 1.201 175 Y HN 0.071 nan 8.280 nan 0.000 0.483 176 E N 4.335 124.550 120.200 0.024 0.000 2.149 176 E HA 0.433 4.783 4.350 0.000 0.000 0.255 176 E C -1.490 175.112 176.600 0.002 0.000 0.888 176 E CA -0.360 56.014 56.400 -0.043 0.000 0.742 176 E CB 0.419 30.070 29.700 -0.081 0.000 1.164 176 E HN 0.612 nan 8.360 nan 0.000 0.422 177 I N 3.465 124.039 120.570 0.007 0.000 2.359 177 I HA 0.209 4.379 4.170 0.000 0.000 0.294 177 I C 0.146 176.313 176.117 0.083 0.000 0.987 177 I CA -0.600 60.729 61.300 0.047 0.000 1.225 177 I CB 1.599 39.623 38.000 0.039 0.000 1.366 177 I HN 0.376 nan 8.210 nan 0.000 0.466 178 E N 7.196 127.475 120.200 0.133 0.000 2.167 178 E HA 0.304 4.654 4.350 0.000 0.000 0.284 178 E C -2.304 174.438 176.600 0.237 0.000 1.016 178 E CA -1.798 54.684 56.400 0.137 0.000 0.817 178 E CB 0.716 30.491 29.700 0.125 0.000 1.080 178 E HN 0.286 nan 8.360 nan 0.000 0.397 179 P HA -0.076 nan 4.420 nan 0.000 0.270 179 P C -0.166 177.247 177.300 0.187 0.000 1.223 179 P CA -0.107 62.948 63.100 -0.074 0.000 0.785 179 P CB 0.465 32.041 31.700 -0.206 0.000 0.923 180 W N -0.043 121.179 121.300 -0.130 0.000 2.683 180 W HA 0.189 4.849 4.660 0.000 0.000 0.267 180 W C 0.222 176.460 176.519 -0.468 0.000 1.243 180 W CA 0.629 57.844 57.345 -0.217 0.000 1.380 180 W CB -0.875 28.526 29.460 -0.098 0.000 1.063 180 W HN 0.329 nan 8.180 nan 0.000 0.599 181 Y N -1.924 118.448 120.300 0.120 0.000 2.638 181 Y HA 0.376 4.926 4.550 0.000 0.000 0.339 181 Y C -0.514 175.398 175.900 0.020 0.000 1.084 181 Y CA -2.286 55.868 58.100 0.090 0.000 1.068 181 Y CB 0.638 39.157 38.460 0.099 0.000 1.294 181 Y HN -0.353 nan 8.280 nan 0.000 0.480 182 F N 1.293 121.320 119.950 0.130 0.000 2.429 182 F HA 0.495 5.022 4.527 0.000 0.000 0.348 182 F C 0.197 175.984 175.800 -0.022 0.000 1.109 182 F CA 0.340 58.356 58.000 0.026 0.000 1.232 182 F CB 0.710 39.726 39.000 0.026 0.000 1.157 182 F HN 0.280 nan 8.300 nan 0.000 0.564 183 S N 6.340 121.520 115.700 -0.867 0.000 2.521 183 S HA 0.461 4.931 4.470 0.000 0.000 0.295 183 S C -2.409 171.624 174.600 -0.946 0.000 1.098 183 S CA -1.644 56.164 58.200 -0.653 0.000 0.999 183 S CB 1.549 64.479 63.200 -0.450 0.000 1.034 183 S HN 0.533 nan 8.310 nan 0.000 0.483 184 P HA 0.054 nan 4.420 nan 0.000 0.262 184 P C -0.760 176.236 177.300 -0.508 0.000 1.647 184 P CA -0.115 62.780 63.100 -0.341 0.000 0.865 184 P CB -0.910 30.766 31.700 -0.041 0.000 1.834 185 Y N 2.689 122.612 120.300 -0.629 0.000 2.632 185 Y HA 0.027 4.577 4.550 0.000 0.000 0.329 185 Y C -0.759 174.866 175.900 -0.458 0.000 1.174 185 Y CA -1.705 55.975 58.100 -0.700 0.000 1.469 185 Y CB -0.046 37.958 38.460 -0.759 0.000 1.242 185 Y HN 0.208 nan 8.280 nan 0.000 0.540 186 P HA 0.065 nan 4.420 nan 0.000 0.235 186 P C -0.701 176.575 177.300 -0.040 0.000 1.765 186 P CA 0.482 63.543 63.100 -0.066 0.000 1.034 186 P CB -0.718 31.004 31.700 0.036 0.000 1.984 187 I N -2.368 118.162 120.570 -0.067 0.000 2.846 187 I HA 0.627 4.797 4.170 0.000 0.000 0.307 187 I C -0.121 175.980 176.117 -0.028 0.000 1.053 187 I CA -1.846 59.427 61.300 -0.045 0.000 1.050 187 I CB 2.268 40.202 38.000 -0.110 0.000 1.239 187 I HN -0.158 nan 8.210 nan 0.000 0.439 188 E N 3.847 124.035 120.200 -0.020 0.000 2.373 188 E HA 0.341 4.691 4.350 0.000 0.000 0.267 188 E C -1.290 175.289 176.600 -0.035 0.000 1.032 188 E CA -0.391 55.998 56.400 -0.017 0.000 0.889 188 E CB 1.004 30.697 29.700 -0.011 0.000 0.984 188 E HN 0.616 nan 8.360 nan 0.000 0.425 189 L N 4.976 126.186 121.223 -0.022 0.000 2.319 189 L HA 0.336 4.676 4.340 0.000 0.000 0.280 189 L C 0.540 177.389 176.870 -0.035 0.000 1.099 189 L CA -0.239 54.585 54.840 -0.027 0.000 0.828 189 L CB 0.683 42.740 42.059 -0.004 0.000 1.150 189 L HN 0.799 nan 8.230 nan 0.000 0.442 190 T N -2.652 111.868 114.554 -0.056 0.000 2.645 190 T HA 0.240 4.590 4.350 0.000 0.000 0.273 190 T C 0.402 175.073 174.700 -0.049 0.000 0.960 190 T CA -0.478 61.591 62.100 -0.052 0.000 1.051 190 T CB 1.347 70.171 68.868 -0.073 0.000 1.366 190 T HN 0.572 nan 8.240 nan 0.000 0.536 191 D N -0.773 119.604 120.400 -0.037 0.000 2.349 191 D HA 0.083 4.723 4.640 0.000 0.000 0.224 191 D C 0.221 176.508 176.300 -0.023 0.000 1.029 191 D CA 0.099 54.087 54.000 -0.020 0.000 0.879 191 D CB -0.120 40.679 40.800 -0.002 0.000 0.906 191 D HN 0.717 nan 8.370 nan 0.000 0.528 192 E N 0.249 120.402 120.200 -0.078 0.000 2.222 192 E HA 0.266 4.616 4.350 0.000 0.000 0.267 192 E C -0.401 176.103 176.600 -0.159 0.000 0.963 192 E CA -0.640 55.689 56.400 -0.118 0.000 0.837 192 E CB 1.221 30.726 29.700 -0.325 0.000 1.183 192 E HN 0.088 nan 8.360 nan 0.000 0.403 193 D N 0.849 121.205 120.400 -0.073 0.000 2.623 193 D HA 0.114 4.754 4.640 0.000 0.000 0.252 193 D C -0.452 175.837 176.300 -0.018 0.000 1.294 193 D CA -0.374 53.595 54.000 -0.051 0.000 0.824 193 D CB -0.423 40.388 40.800 0.018 0.000 1.070 193 D HN 0.257 nan 8.370 nan 0.000 0.487 194 F N -0.113 119.782 119.950 -0.091 0.000 2.629 194 F HA 0.781 5.308 4.527 0.000 0.000 0.316 194 F C -1.103 174.608 175.800 -0.148 0.000 1.081 194 F CA -1.737 56.173 58.000 -0.150 0.000 0.954 194 F CB 1.393 40.288 39.000 -0.174 0.000 1.337 194 F HN -0.076 nan 8.300 nan 0.000 0.474 195 I N -0.798 119.770 120.570 -0.003 0.000 2.913 195 I HA 0.581 4.751 4.170 0.000 0.000 0.302 195 I C -2.224 173.891 176.117 -0.004 0.000 1.246 195 I CA -1.151 60.141 61.300 -0.014 0.000 1.010 195 I CB 2.498 40.369 38.000 -0.216 0.000 1.259 195 I HN 0.699 nan 8.210 nan 0.000 0.434 196 Y N 4.411 124.782 120.300 0.118 0.000 2.323 196 Y HA 0.604 5.154 4.550 0.000 0.000 0.331 196 Y C -0.019 175.914 175.900 0.055 0.000 1.092 196 Y CA -0.637 57.465 58.100 0.002 0.000 1.150 196 Y CB 1.642 40.036 38.460 -0.110 0.000 1.200 196 Y HN 0.291 nan 8.280 nan 0.000 0.472 197 I N 3.585 124.198 120.570 0.071 0.000 2.411 197 I HA 0.085 4.256 4.170 0.000 0.000 0.284 197 I C -0.217 175.982 176.117 0.137 0.000 1.012 197 I CA -0.948 60.416 61.300 0.107 0.000 1.119 197 I CB 1.284 39.298 38.000 0.023 0.000 1.261 197 I HN 0.665 nan 8.210 nan 0.000 0.448 198 D N 5.804 126.399 120.400 0.325 0.000 2.401 198 D HA -0.053 4.587 4.640 0.000 0.000 0.254 198 D C 0.593 177.017 176.300 0.206 0.000 1.192 198 D CA 0.009 54.262 54.000 0.420 0.000 0.885 198 D CB 1.484 42.619 40.800 0.559 0.000 1.147 198 D HN 0.534 nan 8.370 nan 0.000 0.478 199 D N 2.870 123.326 120.400 0.094 0.000 2.392 199 D HA -0.110 4.530 4.640 0.000 0.000 0.228 199 D C 1.019 177.223 176.300 -0.160 0.000 1.003 199 D CA 0.769 54.726 54.000 -0.073 0.000 0.917 199 D CB -0.284 40.422 40.800 -0.157 0.000 0.890 199 D HN 0.424 nan 8.370 nan 0.000 0.532 200 F N -0.064 120.013 119.950 0.211 0.000 2.532 200 F HA 0.072 4.599 4.527 0.000 0.000 0.278 200 F C 2.608 178.600 175.800 0.320 0.000 0.975 200 F CA 0.666 58.785 58.000 0.199 0.000 1.292 200 F CB -0.083 38.988 39.000 0.118 0.000 1.112 200 F HN 0.014 nan 8.300 nan 0.000 0.703 201 T N -2.179 112.655 114.554 0.466 0.000 3.054 201 T HA 0.045 4.395 4.350 0.000 0.000 0.259 201 T C 1.058 175.821 174.700 0.105 0.000 1.092 201 T CA 0.438 62.776 62.100 0.397 0.000 1.121 201 T CB 0.107 69.153 68.868 0.296 0.000 0.912 201 T HN 0.059 nan 8.240 nan 0.000 0.489 202 L N -0.382 120.869 121.223 0.047 0.000 4.884 202 L HA -0.121 4.219 4.340 0.000 0.000 0.430 202 L C 0.333 177.148 176.870 -0.090 0.000 1.087 202 L CA 0.633 55.394 54.840 -0.132 0.000 1.033 202 L CB -2.343 39.397 42.059 -0.532 0.000 2.030 202 L HN 0.549 nan 8.230 nan 0.000 0.762 203 Q N 0.555 120.319 119.800 -0.060 0.000 2.373 203 Q HA 0.398 4.738 4.340 0.000 0.000 0.255 203 Q C -0.323 175.433 176.000 -0.406 0.000 0.980 203 Q CA 0.185 55.781 55.803 -0.345 0.000 0.882 203 Q CB 0.626 29.139 28.738 -0.374 0.000 1.249 203 Q HN 0.336 nan 8.270 nan 0.000 0.438 204 Y N 1.108 121.109 120.300 -0.498 0.000 2.361 204 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 204 Y C -1.028 174.415 175.900 -0.762 0.000 1.101 204 Y CA -1.356 56.494 58.100 -0.416 0.000 1.137 204 Y CB 0.871 39.188 38.460 -0.238 0.000 1.207 204 Y HN 0.366 nan 8.280 nan 0.000 0.463 205 F N 0.299 120.338 119.950 0.149 0.000 2.569 205 F HA 0.559 5.087 4.527 0.000 0.000 0.312 205 F C 0.919 176.816 175.800 0.161 0.000 1.109 205 F CA -1.108 56.964 58.000 0.119 0.000 0.919 205 F CB 2.536 41.614 39.000 0.131 0.000 1.211 205 F HN 0.800 nan 8.300 nan 0.000 0.446 206 G N 0.416 109.365 108.800 0.248 0.000 2.623 206 G HA2 0.145 4.105 3.960 0.000 0.000 0.214 206 G HA3 0.145 4.105 3.960 0.000 0.000 0.214 206 G C 0.106 175.113 174.900 0.178 0.000 1.138 206 G CA 0.565 45.727 45.100 0.103 0.000 0.794 206 G HN 0.562 nan 8.290 nan 0.000 0.535 207 S N -1.171 114.694 115.700 0.274 0.000 2.526 207 S HA 0.458 4.928 4.470 0.000 0.000 0.293 207 S C 0.671 175.342 174.600 0.118 0.000 1.092 207 S CA -0.614 57.736 58.200 0.249 0.000 0.980 207 S CB 2.669 65.956 63.200 0.146 0.000 1.048 207 S HN 0.102 nan 8.310 nan 0.000 0.483 208 K N 2.483 122.890 120.400 0.012 0.000 2.063 208 K HA -0.185 4.136 4.320 0.000 0.000 0.208 208 K C 2.026 178.483 176.600 -0.238 0.000 1.048 208 K CA 1.859 57.860 56.287 -0.476 0.000 0.928 208 K CB -0.287 32.063 32.500 -0.249 0.000 0.713 208 K HN 0.787 nan 8.250 nan 0.000 0.442 209 K N 0.166 120.514 120.400 -0.086 0.000 2.032 209 K HA -0.226 4.094 4.320 0.000 0.000 0.209 209 K C 2.060 178.610 176.600 -0.082 0.000 1.048 209 K CA 1.288 57.535 56.287 -0.067 0.000 0.927 209 K CB -0.387 32.107 32.500 -0.010 0.000 0.712 209 K HN 0.202 nan 8.250 nan 0.000 0.441 210 Q N 0.323 120.103 119.800 -0.033 0.000 2.050 210 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 210 Q C 2.151 177.959 176.000 -0.321 0.000 0.980 210 Q CA 1.699 57.501 55.803 -0.001 0.000 0.840 210 Q CB -0.459 28.381 28.738 0.170 0.000 0.898 210 Q HN 0.522 nan 8.270 nan 0.000 0.424 211 Y N 2.235 122.121 120.300 -0.690 0.000 2.128 211 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 211 Y C 1.978 177.512 175.900 -0.609 0.000 1.154 211 Y CA 1.835 59.252 58.100 -1.138 0.000 1.149 211 Y CB -0.166 37.833 38.460 -0.768 0.000 0.976 211 Y HN 0.097 nan 8.280 nan 0.000 0.505 212 E N 0.250 120.086 120.200 -0.607 0.000 2.058 212 E HA -0.245 4.105 4.350 0.000 0.000 0.194 212 E C 2.332 178.710 176.600 -0.370 0.000 0.997 212 E CA 1.112 57.205 56.400 -0.513 0.000 0.801 212 E CB -0.497 29.046 29.700 -0.261 0.000 0.746 212 E HN 0.380 nan 8.360 nan 0.000 0.450 213 R N 0.475 120.832 120.500 -0.238 0.000 2.103 213 R HA -0.177 4.163 4.340 0.000 0.000 0.242 213 R C 2.048 178.222 176.300 -0.210 0.000 1.142 213 R CA 1.428 57.431 56.100 -0.162 0.000 0.960 213 R CB -0.449 29.820 30.300 -0.053 0.000 0.858 213 R HN 0.274 nan 8.270 nan 0.000 0.439 214 Y N -0.385 119.719 120.300 -0.326 0.000 2.475 214 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 214 Y C 2.388 178.144 175.900 -0.239 0.000 1.121 214 Y CA 0.868 58.839 58.100 -0.215 0.000 1.257 214 Y CB -0.186 38.215 38.460 -0.100 0.000 1.026 214 Y HN -0.007 nan 8.280 nan 0.000 0.555 215 R N 1.251 121.573 120.500 -0.297 0.000 2.120 215 R HA -0.109 4.231 4.340 0.000 0.000 0.234 215 R C 1.660 177.861 176.300 -0.165 0.000 1.123 215 R CA 1.514 57.434 56.100 -0.300 0.000 0.975 215 R CB -0.215 29.706 30.300 -0.631 0.000 0.866 215 R HN 0.196 nan 8.270 nan 0.000 0.446 216 K N 0.375 120.667 120.400 -0.180 0.000 2.211 216 K HA -0.053 4.268 4.320 0.000 0.000 0.203 216 K C 0.293 176.826 176.600 -0.112 0.000 1.050 216 K CA 0.861 57.068 56.287 -0.134 0.000 0.945 216 K CB -0.048 32.368 32.500 -0.140 0.000 0.732 216 K HN 0.152 nan 8.250 nan 0.000 0.451 217 K N 0.842 121.170 120.400 -0.120 0.000 2.455 217 K HA -0.052 4.268 4.320 0.000 0.000 0.269 217 K C -0.051 176.501 176.600 -0.081 0.000 0.972 217 K CA -0.319 55.905 56.287 -0.104 0.000 0.938 217 K CB 0.467 32.908 32.500 -0.098 0.000 0.931 217 K HN 0.064 nan 8.250 nan 0.000 0.507 218 C N 2.923 122.174 119.300 -0.082 0.000 2.464 218 C HA 0.308 4.768 4.460 0.000 0.000 0.370 218 C C 0.345 175.278 174.990 -0.096 0.000 1.267 218 C CA 0.194 59.159 59.018 -0.088 0.000 1.781 218 C CB -1.226 26.466 27.740 -0.080 0.000 2.431 218 C HN 0.763 nan 8.230 nan 0.000 0.556 219 T N 5.537 120.012 114.554 -0.132 0.000 2.894 219 T HA 0.519 4.869 4.350 0.000 0.000 0.309 219 T C -0.832 173.701 174.700 -0.279 0.000 1.208 219 T CA -0.771 61.231 62.100 -0.165 0.000 1.016 219 T CB 0.756 69.560 68.868 -0.107 0.000 1.192 219 T HN 0.435 nan 8.240 nan 0.000 0.491 220 L N 2.306 123.328 121.223 -0.334 0.000 2.483 220 L HA 0.443 4.783 4.340 0.000 0.000 0.275 220 L C 1.424 177.900 176.870 -0.656 0.000 1.220 220 L CA 0.544 55.088 54.840 -0.492 0.000 0.833 220 L CB 0.213 41.886 42.059 -0.644 0.000 1.102 220 L HN 0.720 nan 8.230 nan 0.000 0.490 221 R N 3.220 123.299 120.500 -0.702 0.000 3.534 221 R HA 0.250 4.590 4.340 0.000 0.000 0.312 221 R C -0.870 175.227 176.300 -0.339 0.000 1.419 221 R CA -0.106 55.424 56.100 -0.950 0.000 1.262 221 R CB -0.499 29.315 30.300 -0.810 0.000 1.437 221 R HN 0.769 nan 8.270 nan 0.000 0.627 222 H N -2.961 115.898 119.070 -0.352 0.000 2.969 222 H HA 0.260 4.816 4.556 0.000 0.000 0.304 222 H C -3.226 171.668 175.328 -0.724 0.000 1.400 222 H CA -2.307 53.410 56.048 -0.551 0.000 1.182 222 H CB 0.772 29.878 29.762 -1.092 0.000 1.865 222 H HN -0.171 nan 8.280 nan 0.000 0.512 223 P HA 0.028 nan 4.420 nan 0.000 0.265 223 P C -2.305 174.454 177.300 -0.903 0.000 1.187 223 P CA -0.717 61.796 63.100 -0.978 0.000 0.766 223 P CB 0.144 31.350 31.700 -0.824 0.000 0.820 224 P HA 0.138 nan 4.420 nan 0.000 0.237 224 P C -0.031 177.051 177.300 -0.362 0.000 1.788 224 P CA 0.541 63.260 63.100 -0.635 0.000 1.061 224 P CB -0.084 31.198 31.700 -0.698 0.000 1.967 225 G N 1.791 110.500 108.800 -0.151 0.000 2.606 225 G HA2 0.208 4.168 3.960 0.000 0.000 0.300 225 G HA3 0.208 4.168 3.960 0.000 0.000 0.300 225 G C -1.248 173.768 174.900 0.194 0.000 1.360 225 G CA -0.651 44.461 45.100 0.020 0.000 0.783 225 G HN 0.116 nan 8.290 nan 0.000 0.484 226 N N 1.040 119.832 118.700 0.154 0.000 2.497 226 N HA 0.146 4.886 4.740 0.000 0.000 0.271 226 N C -0.354 175.204 175.510 0.080 0.000 1.142 226 N CA -0.003 53.129 53.050 0.137 0.000 0.965 226 N CB 2.021 40.587 38.487 0.132 0.000 1.077 226 N HN 0.635 nan 8.380 nan 0.000 0.462 227 E N 3.091 123.252 120.200 -0.066 0.000 1.932 227 E HA 0.057 4.407 4.350 0.000 0.000 0.275 227 E C 1.051 177.582 176.600 -0.114 0.000 1.159 227 E CA -0.226 55.929 56.400 -0.409 0.000 0.905 227 E CB -0.039 29.328 29.700 -0.555 0.000 1.059 227 E HN 0.606 nan 8.360 nan 0.000 0.400 228 I N 2.064 122.651 120.570 0.028 0.000 3.684 228 I HA 0.219 4.389 4.170 0.000 0.000 0.304 228 I C -0.354 175.928 176.117 0.275 0.000 1.278 228 I CA -0.160 61.261 61.300 0.203 0.000 1.272 228 I CB 0.068 38.271 38.000 0.338 0.000 1.029 228 I HN 0.305 nan 8.210 nan 0.000 0.458 229 Y N 1.641 121.978 120.300 0.062 0.000 2.482 229 Y HA 0.608 5.159 4.550 0.000 0.000 0.334 229 Y C -1.122 174.795 175.900 0.027 0.000 1.091 229 Y CA -1.094 57.082 58.100 0.127 0.000 1.027 229 Y CB 1.292 39.921 38.460 0.282 0.000 1.306 229 Y HN 0.075 nan 8.280 nan 0.000 0.446 230 R N 5.024 125.254 120.500 -0.450 0.000 2.585 230 R HA 0.292 4.632 4.340 0.000 0.000 0.288 230 R C -2.097 174.010 176.300 -0.322 0.000 1.194 230 R CA -0.401 55.553 56.100 -0.244 0.000 1.006 230 R CB 0.799 31.011 30.300 -0.147 0.000 1.229 230 R HN 0.890 nan 8.270 nan 0.000 0.412 231 D N 1.595 121.913 120.400 -0.137 0.000 2.654 231 D HA 0.109 4.749 4.640 0.000 0.000 0.255 231 D C 0.556 176.892 176.300 0.060 0.000 1.101 231 D CA -0.573 53.405 54.000 -0.037 0.000 1.116 231 D CB 0.586 41.436 40.800 0.083 0.000 1.348 231 D HN 0.450 nan 8.370 nan 0.000 0.609 232 D N -1.476 118.978 120.400 0.090 0.000 2.350 232 D HA -0.192 4.448 4.640 0.000 0.000 0.216 232 D C 0.952 177.361 176.300 0.181 0.000 0.968 232 D CA 0.763 54.823 54.000 0.101 0.000 0.894 232 D CB -0.135 40.718 40.800 0.088 0.000 0.909 232 D HN 0.371 nan 8.370 nan 0.000 0.520 233 Y N 1.419 121.753 120.300 0.057 0.000 2.506 233 Y HA 0.163 4.714 4.550 0.000 0.000 0.287 233 Y C 0.876 176.788 175.900 0.020 0.000 1.147 233 Y CA 0.514 58.648 58.100 0.056 0.000 1.241 233 Y CB 0.506 39.023 38.460 0.096 0.000 1.279 233 Y HN -0.068 nan 8.280 nan 0.000 0.527 234 V N -2.457 117.510 119.914 0.090 0.000 3.181 234 V HA 0.805 4.925 4.120 0.000 0.000 0.308 234 V C -0.670 175.457 176.094 0.055 0.000 1.214 234 V CA -0.909 61.340 62.300 -0.085 0.000 1.053 234 V CB 1.568 33.266 31.823 -0.210 0.000 1.069 234 V HN -0.052 nan 8.190 nan 0.000 0.441 235 S N 0.376 116.032 115.700 -0.072 0.000 2.570 235 S HA 0.880 5.350 4.470 0.000 0.000 0.286 235 S C -1.430 172.982 174.600 -0.313 0.000 1.099 235 S CA -0.256 57.907 58.200 -0.062 0.000 0.913 235 S CB 1.592 64.749 63.200 -0.072 0.000 1.085 235 S HN 0.629 nan 8.310 nan 0.000 0.480 236 F N 1.661 121.412 119.950 -0.332 0.000 2.507 236 F HA 0.605 5.132 4.527 0.000 0.000 0.325 236 F C -0.921 174.606 175.800 -0.455 0.000 1.116 236 F CA -0.638 57.125 58.000 -0.394 0.000 0.930 236 F CB 1.174 39.701 39.000 -0.789 0.000 1.146 236 F HN 0.419 nan 8.300 nan 0.000 0.447 237 F N 1.589 121.555 119.950 0.025 0.000 2.444 237 F HA 0.331 4.858 4.527 0.000 0.000 0.342 237 F C 0.120 175.902 175.800 -0.030 0.000 1.121 237 F CA -0.952 57.035 58.000 -0.021 0.000 0.997 237 F CB 1.556 40.475 39.000 -0.133 0.000 1.130 237 F HN 0.375 nan 8.300 nan 0.000 0.454 238 E N 4.837 125.101 120.200 0.107 0.000 2.115 238 E HA 0.502 4.852 4.350 0.000 0.000 0.282 238 E C -1.172 175.389 176.600 -0.066 0.000 0.987 238 E CA -0.278 56.043 56.400 -0.132 0.000 0.797 238 E CB 0.710 30.427 29.700 0.029 0.000 1.086 238 E HN 0.590 nan 8.360 nan 0.000 0.397 239 I N 3.645 124.148 120.570 -0.111 0.000 2.436 239 I HA 0.173 4.343 4.170 0.000 0.000 0.289 239 I C -0.351 175.825 176.117 0.098 0.000 1.010 239 I CA -0.989 60.311 61.300 0.000 0.000 1.098 239 I CB 1.725 39.717 38.000 -0.013 0.000 1.266 239 I HN 0.472 nan 8.210 nan 0.000 0.434 240 D N 4.881 125.340 120.400 0.098 0.000 2.339 240 D HA 0.163 4.803 4.640 0.000 0.000 0.241 240 D C 1.227 177.640 176.300 0.187 0.000 1.183 240 D CA -0.073 54.014 54.000 0.145 0.000 0.859 240 D CB 1.920 42.780 40.800 0.101 0.000 1.067 240 D HN 0.734 nan 8.370 nan 0.000 0.484 241 G N 4.633 113.633 108.800 0.333 0.000 2.503 241 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 241 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 241 G C 1.459 176.452 174.900 0.156 0.000 1.131 241 G CA 1.241 46.538 45.100 0.329 0.000 0.756 241 G HN 0.657 nan 8.290 nan 0.000 0.572 242 R N 0.243 120.822 120.500 0.132 0.000 2.148 242 R HA 0.131 4.471 4.340 0.000 0.000 0.227 242 R C 2.110 178.438 176.300 0.047 0.000 1.103 242 R CA 1.433 57.577 56.100 0.073 0.000 0.983 242 R CB -0.288 30.051 30.300 0.065 0.000 0.874 242 R HN 0.243 nan 8.270 nan 0.000 0.451 243 K N -0.060 120.371 120.400 0.051 0.000 2.361 243 K HA 0.089 4.409 4.320 0.000 0.000 0.196 243 K C 0.366 176.972 176.600 0.010 0.000 1.039 243 K CA 0.409 56.712 56.287 0.027 0.000 1.001 243 K CB 0.537 33.053 32.500 0.028 0.000 0.795 243 K HN 0.112 nan 8.250 nan 0.000 0.495 244 Q N 0.260 120.070 119.800 0.016 0.000 2.805 244 Q HA 0.197 4.537 4.340 0.000 0.000 0.360 244 Q C 0.180 176.188 176.000 0.013 0.000 0.832 244 Q CA -0.042 55.766 55.803 0.008 0.000 1.020 244 Q CB 1.007 29.734 28.738 -0.017 0.000 1.444 244 Q HN 0.135 nan 8.270 nan 0.000 0.391 245 R N -0.288 120.204 120.500 -0.013 0.000 2.094 245 R HA -0.143 4.197 4.340 0.000 0.000 0.239 245 R C 1.701 177.947 176.300 -0.091 0.000 1.137 245 R CA 2.258 58.317 56.100 -0.068 0.000 0.943 245 R CB -0.150 30.091 30.300 -0.098 0.000 0.850 245 R HN 0.214 nan 8.270 nan 0.000 0.433 246 T N -0.095 114.433 114.554 -0.044 0.000 2.652 246 T HA -0.222 4.128 4.350 0.000 0.000 0.267 246 T C 1.284 175.967 174.700 -0.028 0.000 1.039 246 T CA 1.550 63.630 62.100 -0.034 0.000 1.153 246 T CB -0.404 68.464 68.868 0.001 0.000 0.863 246 T HN 0.454 nan 8.240 nan 0.000 0.428 247 W N 0.896 122.103 121.300 -0.154 0.000 2.335 247 W HA -0.193 4.467 4.660 0.000 0.000 0.311 247 W C 2.537 178.889 176.519 -0.280 0.000 1.213 247 W CA 0.721 57.956 57.345 -0.183 0.000 1.274 247 W CB -0.731 28.623 29.460 -0.178 0.000 1.148 247 W HN 0.219 nan 8.180 nan 0.000 0.498 248 C N -0.008 119.227 119.300 -0.109 0.000 2.422 248 C HA -0.109 4.351 4.460 0.000 0.000 0.279 248 C C 2.608 177.317 174.990 -0.469 0.000 1.305 248 C CA 1.098 59.809 59.018 -0.513 0.000 1.757 248 C CB -1.378 25.984 27.740 -0.629 0.000 1.962 248 C HN 0.323 nan 8.230 nan 0.000 0.499 249 R N 0.984 121.330 120.500 -0.258 0.000 2.092 249 R HA -0.074 4.266 4.340 0.000 0.000 0.231 249 R C 1.925 178.124 176.300 -0.168 0.000 1.119 249 R CA 1.238 57.271 56.100 -0.112 0.000 0.970 249 R CB -0.285 29.989 30.300 -0.042 0.000 0.864 249 R HN 0.565 nan 8.270 nan 0.000 0.440 250 N N 0.911 119.451 118.700 -0.266 0.000 2.188 250 N HA -0.155 4.585 4.740 0.000 0.000 0.184 250 N C 1.722 176.966 175.510 -0.443 0.000 1.018 250 N CA 0.830 53.700 53.050 -0.300 0.000 0.858 250 N CB -0.162 38.130 38.487 -0.324 0.000 0.989 250 N HN 0.206 nan 8.380 nan 0.000 0.426 251 L N 0.387 121.214 121.223 -0.659 0.000 2.046 251 L HA -0.156 4.184 4.340 0.000 0.000 0.208 251 L C 1.815 178.409 176.870 -0.460 0.000 1.077 251 L CA 1.258 55.671 54.840 -0.711 0.000 0.747 251 L CB -0.271 41.180 42.059 -1.013 0.000 0.896 251 L HN 0.203 nan 8.230 nan 0.000 0.432 252 C N -0.241 118.836 119.300 -0.370 0.000 2.440 252 C HA -0.140 4.321 4.460 0.000 0.000 0.278 252 C C 2.716 177.557 174.990 -0.248 0.000 1.295 252 C CA 0.311 59.215 59.018 -0.190 0.000 1.738 252 C CB -0.816 26.890 27.740 -0.056 0.000 1.987 252 C HN 0.490 nan 8.230 nan 0.000 0.492 253 L N 0.145 121.108 121.223 -0.434 0.000 2.056 253 L HA -0.141 4.199 4.340 0.000 0.000 0.207 253 L C 2.543 179.100 176.870 -0.522 0.000 1.078 253 L CA 1.053 55.422 54.840 -0.784 0.000 0.749 253 L CB -0.625 40.610 42.059 -1.373 0.000 0.901 253 L HN 0.322 nan 8.230 nan 0.000 0.433 254 L N -0.971 120.093 121.223 -0.266 0.000 2.046 254 L HA -0.190 4.150 4.340 0.000 0.000 0.208 254 L C 2.677 179.548 176.870 0.002 0.000 1.077 254 L CA 1.923 56.744 54.840 -0.032 0.000 0.747 254 L CB -0.581 41.464 42.059 -0.023 0.000 0.896 254 L HN 0.134 nan 8.230 nan 0.000 0.432 255 S N -0.569 115.128 115.700 -0.004 0.000 2.368 255 S HA -0.258 4.212 4.470 0.000 0.000 0.225 255 S C 2.133 176.748 174.600 0.024 0.000 1.030 255 S CA 1.574 59.855 58.200 0.135 0.000 0.999 255 S CB -0.387 62.945 63.200 0.220 0.000 0.844 255 S HN 0.498 nan 8.310 nan 0.000 0.459 256 K N 1.230 121.566 120.400 -0.108 0.000 2.281 256 K HA 0.066 4.386 4.320 0.000 0.000 0.203 256 K C 1.685 178.152 176.600 -0.220 0.000 1.046 256 K CA 1.114 57.308 56.287 -0.155 0.000 0.938 256 K CB -0.610 31.768 32.500 -0.204 0.000 0.737 256 K HN 0.473 nan 8.250 nan 0.000 0.458 257 L N -0.463 120.511 121.223 -0.415 0.000 2.362 257 L HA -0.048 4.292 4.340 0.000 0.000 0.219 257 L C 0.675 176.958 176.870 -0.978 0.000 1.134 257 L CA 0.757 55.148 54.840 -0.750 0.000 0.807 257 L CB -0.128 41.238 42.059 -1.155 0.000 0.927 257 L HN 0.129 nan 8.230 nan 0.000 0.447 258 F N -1.041 118.873 119.950 -0.059 0.000 2.735 258 F HA 0.354 4.881 4.527 0.000 0.000 0.308 258 F C 0.092 175.983 175.800 0.152 0.000 1.112 258 F CA -0.316 57.603 58.000 -0.135 0.000 1.235 258 F CB 0.349 38.908 39.000 -0.735 0.000 1.027 258 F HN -0.213 nan 8.300 nan 0.000 0.528 259 L N 0.023 121.297 121.223 0.084 0.000 2.386 259 L HA 0.364 4.704 4.340 0.000 0.000 0.271 259 L C 0.657 177.080 176.870 -0.745 0.000 0.993 259 L CA -0.591 54.153 54.840 -0.160 0.000 0.819 259 L CB 2.025 44.049 42.059 -0.058 0.000 1.294 259 L HN -0.176 nan 8.230 nan 0.000 0.414 260 D N 0.468 120.298 120.400 -0.951 0.000 2.144 260 D HA -0.141 4.499 4.640 0.000 0.000 0.200 260 D C 0.234 176.370 176.300 -0.273 0.000 0.978 260 D CA 1.548 54.974 54.000 -0.956 0.000 0.833 260 D CB 0.316 40.881 40.800 -0.392 0.000 0.961 260 D HN 0.612 nan 8.370 nan 0.000 0.470 261 H N -1.529 117.408 119.070 -0.223 0.000 2.930 261 H HA 0.522 5.078 4.556 0.000 0.000 0.371 261 H C -1.440 173.856 175.328 -0.053 0.000 1.169 261 H CA -1.028 54.966 56.048 -0.090 0.000 1.157 261 H CB 1.310 31.047 29.762 -0.043 0.000 1.789 261 H HN -0.173 nan 8.280 nan 0.000 0.547 262 K N 3.058 123.070 120.400 -0.647 0.000 2.557 262 K HA 0.232 4.552 4.320 0.000 0.000 0.261 262 K C -0.985 175.346 176.600 -0.448 0.000 0.932 262 K CA -0.727 55.349 56.287 -0.351 0.000 0.829 262 K CB 2.450 34.866 32.500 -0.139 0.000 1.358 262 K HN 0.714 nan 8.250 nan 0.000 0.430 263 T N 2.055 116.518 114.554 -0.153 0.000 2.855 263 T HA 0.017 4.368 4.350 0.000 0.000 0.322 263 T C 0.221 174.919 174.700 -0.004 0.000 1.088 263 T CA -0.326 61.768 62.100 -0.010 0.000 1.104 263 T CB 0.122 69.092 68.868 0.170 0.000 0.996 263 T HN 0.503 nan 8.240 nan 0.000 0.549 264 L N 6.452 127.695 121.223 0.034 0.000 2.806 264 L HA -0.017 4.323 4.340 0.000 0.000 0.282 264 L C 1.045 177.932 176.870 0.028 0.000 1.166 264 L CA 0.479 55.335 54.840 0.027 0.000 0.969 264 L CB -0.604 41.466 42.059 0.018 0.000 1.304 264 L HN 0.833 nan 8.230 nan 0.000 0.474 265 Y N 4.304 124.599 120.300 -0.007 0.000 2.315 265 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 265 Y C 1.662 177.575 175.900 0.021 0.000 1.154 265 Y CA 1.602 59.680 58.100 -0.038 0.000 1.229 265 Y CB -1.088 37.296 38.460 -0.127 0.000 0.980 265 Y HN 0.707 nan 8.280 nan 0.000 0.540 266 Y N 1.589 121.364 120.300 -0.874 0.000 2.293 266 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 266 Y C 0.299 176.085 175.900 -0.190 0.000 1.137 266 Y CA 1.230 58.949 58.100 -0.635 0.000 1.202 266 Y CB -0.194 37.853 38.460 -0.688 0.000 0.990 266 Y HN 0.114 nan 8.280 nan 0.000 0.537 267 D N 0.176 120.580 120.400 0.007 0.000 2.468 267 D HA 0.111 4.751 4.640 0.000 0.000 0.218 267 D C 1.062 177.482 176.300 0.200 0.000 1.155 267 D CA 0.230 54.282 54.000 0.087 0.000 0.924 267 D CB 0.924 41.806 40.800 0.137 0.000 1.029 267 D HN 0.228 nan 8.370 nan 0.000 0.515 268 V N -1.091 118.920 119.914 0.162 0.000 3.644 268 V HA 0.018 4.138 4.120 0.000 0.000 0.267 268 V C 1.205 177.546 176.094 0.412 0.000 1.277 268 V CA 0.195 62.722 62.300 0.379 0.000 1.096 268 V CB 0.114 32.079 31.823 0.237 0.000 0.828 268 V HN 0.015 nan 8.190 nan 0.000 0.446 269 D N 2.280 122.808 120.400 0.213 0.000 2.149 269 D HA -0.099 4.541 4.640 0.000 0.000 0.194 269 D C -0.479 175.881 176.300 0.100 0.000 1.001 269 D CA 2.174 56.258 54.000 0.141 0.000 0.849 269 D CB -1.568 39.276 40.800 0.072 0.000 0.939 269 D HN 0.454 nan 8.370 nan 0.000 0.449 270 P HA 0.022 nan 4.420 nan 0.000 0.242 270 P C -0.304 176.737 177.300 -0.431 0.000 1.197 270 P CA 0.534 63.474 63.100 -0.266 0.000 0.765 270 P CB 0.037 31.454 31.700 -0.471 0.000 0.936 271 F N -1.278 118.698 119.950 0.042 0.000 2.556 271 F HA 0.455 4.982 4.527 0.000 0.000 0.327 271 F C 0.368 176.125 175.800 -0.071 0.000 1.059 271 F CA -1.207 56.734 58.000 -0.098 0.000 0.953 271 F CB 1.062 39.808 39.000 -0.424 0.000 1.227 271 F HN -0.426 nan 8.300 nan 0.000 0.478 272 L N 2.001 123.264 121.223 0.066 0.000 2.341 272 L HA 0.517 4.857 4.340 0.000 0.000 0.278 272 L C -1.362 175.394 176.870 -0.190 0.000 1.005 272 L CA -0.566 54.292 54.840 0.031 0.000 0.818 272 L CB 1.443 43.572 42.059 0.117 0.000 1.259 272 L HN 0.435 nan 8.230 nan 0.000 0.418 273 F N 2.021 121.888 119.950 -0.139 0.000 2.444 273 F HA 0.413 4.940 4.527 0.000 0.000 0.342 273 F C -0.590 174.968 175.800 -0.404 0.000 1.121 273 F CA -0.587 57.354 58.000 -0.098 0.000 0.997 273 F CB 1.135 40.147 39.000 0.019 0.000 1.130 273 F HN 0.188 nan 8.300 nan 0.000 0.454 274 Y N 2.211 122.469 120.300 -0.070 0.000 2.478 274 Y HA 0.429 4.979 4.550 0.000 0.000 0.329 274 Y C -0.277 175.615 175.900 -0.013 0.000 0.967 274 Y CA -0.933 57.052 58.100 -0.191 0.000 1.255 274 Y CB 0.952 38.973 38.460 -0.732 0.000 1.103 274 Y HN 0.480 nan 8.280 nan 0.000 0.497 275 C N 5.029 124.450 119.300 0.202 0.000 2.295 275 C HA 0.532 4.992 4.460 0.000 0.000 0.331 275 C C 0.376 175.371 174.990 0.008 0.000 1.280 275 C CA -1.071 58.066 59.018 0.197 0.000 1.746 275 C CB -0.139 27.746 27.740 0.241 0.000 2.328 275 C HN 0.852 nan 8.230 nan 0.000 0.521 276 M N 4.087 123.557 119.600 -0.217 0.000 2.264 276 M HA 0.480 4.960 4.480 0.000 0.000 0.352 276 M C 0.151 176.245 176.300 -0.344 0.000 1.173 276 M CA 0.322 55.229 55.300 -0.654 0.000 1.075 276 M CB 1.180 33.191 32.600 -0.982 0.000 1.621 276 M HN 0.929 nan 8.290 nan 0.000 0.457 277 T N 2.204 116.595 114.554 -0.271 0.000 2.908 277 T HA 0.611 4.961 4.350 0.000 0.000 0.290 277 T C -0.559 173.982 174.700 -0.266 0.000 1.034 277 T CA -1.083 60.940 62.100 -0.128 0.000 1.010 277 T CB 1.800 70.812 68.868 0.240 0.000 1.068 277 T HN 0.697 nan 8.240 nan 0.000 0.481 278 R N 1.496 121.807 120.500 -0.314 0.000 2.393 278 R HA 0.458 4.798 4.340 0.000 0.000 0.310 278 R C -0.235 175.952 176.300 -0.188 0.000 0.968 278 R CA -0.721 55.149 56.100 -0.385 0.000 0.867 278 R CB 1.693 31.682 30.300 -0.518 0.000 1.124 278 R HN 0.647 nan 8.270 nan 0.000 0.450 279 R N 1.819 122.193 120.500 -0.210 0.000 2.346 279 R HA 0.320 4.660 4.340 0.000 0.000 0.311 279 R C -0.607 175.654 176.300 -0.064 0.000 0.983 279 R CA -0.694 55.276 56.100 -0.216 0.000 0.880 279 R CB 1.248 31.350 30.300 -0.330 0.000 1.100 279 R HN 0.484 nan 8.270 nan 0.000 0.453 280 D N 0.567 120.973 120.400 0.010 0.000 2.689 280 D HA 0.022 4.662 4.640 0.000 0.000 0.255 280 D C 0.974 177.310 176.300 0.060 0.000 1.113 280 D CA -0.471 53.584 54.000 0.093 0.000 1.115 280 D CB 0.812 41.752 40.800 0.234 0.000 1.334 280 D HN 0.500 nan 8.370 nan 0.000 0.621 281 E N 0.173 120.421 120.200 0.081 0.000 2.418 281 E HA -0.100 4.250 4.350 0.000 0.000 0.197 281 E C 1.147 177.794 176.600 0.078 0.000 1.026 281 E CA 0.741 57.178 56.400 0.061 0.000 0.862 281 E CB -0.055 29.681 29.700 0.059 0.000 0.799 281 E HN 0.167 nan 8.360 nan 0.000 0.518 282 L N 0.162 121.466 121.223 0.136 0.000 2.607 282 L HA 0.317 4.657 4.340 0.000 0.000 0.228 282 L C 1.191 178.112 176.870 0.085 0.000 1.123 282 L CA 0.877 55.819 54.840 0.171 0.000 0.890 282 L CB 0.219 42.468 42.059 0.317 0.000 1.103 282 L HN 0.389 nan 8.230 nan 0.000 0.468 283 G N -1.519 107.269 108.800 -0.020 0.000 2.451 283 G HA2 -0.209 3.751 3.960 0.000 0.000 0.208 283 G HA3 -0.209 3.751 3.960 0.000 0.000 0.208 283 G C -0.659 174.028 174.900 -0.356 0.000 1.248 283 G CA -0.606 44.421 45.100 -0.122 0.000 0.989 283 G HN 0.242 nan 8.290 nan 0.000 0.559 284 H N 1.052 119.999 119.070 -0.205 0.000 2.582 284 H HA 0.663 5.219 4.556 0.000 0.000 0.345 284 H C 0.021 175.094 175.328 -0.424 0.000 1.104 284 H CA 0.192 56.123 56.048 -0.195 0.000 1.390 284 H CB 0.852 30.639 29.762 0.042 0.000 1.461 284 H HN 0.539 nan 8.280 nan 0.000 0.551 285 H N 2.443 121.588 119.070 0.125 0.000 3.108 285 H HA 0.094 4.650 4.556 0.000 0.000 0.329 285 H C -0.808 174.458 175.328 -0.104 0.000 0.978 285 H CA -0.889 55.154 56.048 -0.009 0.000 1.413 285 H CB 1.550 31.264 29.762 -0.082 0.000 1.670 285 H HN 0.383 nan 8.280 nan 0.000 0.512 286 L N 4.557 125.815 121.223 0.059 0.000 2.534 286 L HA -0.019 4.321 4.340 0.000 0.000 0.271 286 L C 0.942 177.772 176.870 -0.068 0.000 1.178 286 L CA 0.371 55.222 54.840 0.018 0.000 0.907 286 L CB 0.274 42.399 42.059 0.109 0.000 1.164 286 L HN 0.573 nan 8.230 nan 0.000 0.482 287 V N 2.100 121.889 119.914 -0.208 0.000 3.572 287 V HA 0.785 4.905 4.120 0.000 0.000 0.260 287 V C 0.653 176.744 176.094 -0.005 0.000 1.324 287 V CA 0.613 62.755 62.300 -0.264 0.000 1.068 287 V CB -0.208 31.163 31.823 -0.753 0.000 0.837 287 V HN 0.963 nan 8.190 nan 0.000 0.450 288 G N -0.317 108.484 108.800 0.001 0.000 2.441 288 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 288 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 288 G C -1.702 173.326 174.900 0.212 0.000 1.393 288 G CA -0.092 45.076 45.100 0.113 0.000 0.796 288 G HN 1.213 nan 8.290 nan 0.000 0.494 289 Y N -1.514 118.856 120.300 0.117 0.000 2.779 289 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 289 Y C -1.967 174.107 175.900 0.291 0.000 1.252 289 Y CA -2.115 56.084 58.100 0.166 0.000 1.072 289 Y CB 1.351 39.911 38.460 0.167 0.000 1.343 289 Y HN 1.503 nan 8.280 nan 0.000 0.450 290 F N 0.493 120.476 119.950 0.055 0.000 2.596 290 F HA 0.838 5.365 4.527 0.000 0.000 0.311 290 F C -1.201 174.773 175.800 0.291 0.000 1.116 290 F CA -0.836 57.105 58.000 -0.098 0.000 0.957 290 F CB 1.469 40.471 39.000 0.004 0.000 1.250 290 F HN 0.732 nan 8.300 nan 0.000 0.444 291 S N 2.396 118.304 115.700 0.347 0.000 2.687 291 S HA 0.765 5.235 4.470 0.000 0.000 0.283 291 S C -0.986 173.814 174.600 0.333 0.000 1.170 291 S CA -0.868 57.403 58.200 0.119 0.000 1.008 291 S CB 2.023 65.067 63.200 -0.259 0.000 1.026 291 S HN 0.979 nan 8.310 nan 0.000 0.541 292 K N 0.326 120.915 120.400 0.315 0.000 2.550 292 K HA 0.228 4.548 4.320 0.000 0.000 0.252 292 K C -1.337 175.457 176.600 0.322 0.000 0.943 292 K CA -0.282 56.238 56.287 0.389 0.000 0.806 292 K CB 1.765 34.549 32.500 0.473 0.000 1.289 292 K HN 0.808 nan 8.250 nan 0.000 0.435 293 E N 2.959 123.296 120.200 0.229 0.000 2.376 293 E HA -0.009 4.341 4.350 0.000 0.000 0.266 293 E C 0.275 176.886 176.600 0.020 0.000 1.009 293 E CA 0.187 56.568 56.400 -0.032 0.000 0.902 293 E CB 0.995 30.673 29.700 -0.036 0.000 0.972 293 E HN 0.422 nan 8.360 nan 0.000 0.439 294 K N 1.629 122.004 120.400 -0.042 0.000 2.147 294 K HA -0.126 4.194 4.320 0.000 0.000 0.205 294 K C 0.534 177.148 176.600 0.023 0.000 1.049 294 K CA 0.969 57.276 56.287 0.033 0.000 0.936 294 K CB 0.185 32.692 32.500 0.013 0.000 0.722 294 K HN 0.224 nan 8.250 nan 0.000 0.446 295 E N 0.738 120.923 120.200 -0.026 0.000 2.373 295 E HA 0.140 4.490 4.350 0.000 0.000 0.251 295 E C -1.831 174.749 176.600 -0.033 0.000 0.923 295 E CA -0.304 56.084 56.400 -0.020 0.000 0.798 295 E CB 1.518 31.200 29.700 -0.029 0.000 1.303 295 E HN -0.103 nan 8.360 nan 0.000 0.412 296 S N 2.846 118.535 115.700 -0.018 0.000 2.438 296 S HA 0.599 5.069 4.470 0.000 0.000 0.316 296 S C 0.981 175.527 174.600 -0.090 0.000 1.084 296 S CA 0.189 58.367 58.200 -0.037 0.000 1.107 296 S CB 1.036 64.236 63.200 -0.000 0.000 0.981 296 S HN 0.503 nan 8.310 nan 0.000 0.466 297 A N 3.898 126.658 122.820 -0.100 0.000 1.972 297 A HA -0.032 4.288 4.320 0.000 0.000 0.219 297 A C 1.486 178.959 177.584 -0.186 0.000 1.169 297 A CA 1.471 53.442 52.037 -0.110 0.000 0.635 297 A CB -0.289 18.663 19.000 -0.079 0.000 0.810 297 A HN 0.857 nan 8.150 nan 0.000 0.446 298 D N -1.286 118.907 120.400 -0.346 0.000 2.339 298 D HA 0.225 4.865 4.640 0.000 0.000 0.217 298 D C 1.250 177.233 176.300 -0.529 0.000 1.050 298 D CA 0.906 54.566 54.000 -0.565 0.000 0.856 298 D CB 0.098 40.221 40.800 -1.127 0.000 0.922 298 D HN 0.565 nan 8.370 nan 0.000 0.518 299 G N 1.392 110.006 108.800 -0.311 0.000 2.160 299 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 299 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 299 G C 0.056 174.927 174.900 -0.047 0.000 1.008 299 G CA -0.222 44.792 45.100 -0.142 0.000 0.724 299 G HN 0.430 nan 8.290 nan 0.000 0.514 300 Y N 0.712 121.016 120.300 0.006 0.000 2.544 300 Y HA 0.112 4.662 4.550 0.000 0.000 0.330 300 Y C 1.752 177.645 175.900 -0.012 0.000 1.136 300 Y CA -0.098 58.000 58.100 -0.004 0.000 1.417 300 Y CB 0.540 39.010 38.460 0.017 0.000 1.229 300 Y HN 0.341 nan 8.280 nan 0.000 0.532 301 N N 1.262 120.018 118.700 0.094 0.000 2.336 301 N HA 0.041 4.781 4.740 0.000 0.000 0.189 301 N C -0.820 174.654 175.510 -0.060 0.000 1.113 301 N CA 0.329 53.360 53.050 -0.031 0.000 0.858 301 N CB 0.477 38.850 38.487 -0.191 0.000 0.970 301 N HN 0.286 nan 8.380 nan 0.000 0.471 302 V N 0.086 120.004 119.914 0.006 0.000 2.817 302 V HA 0.673 4.793 4.120 0.000 0.000 0.303 302 V C -0.403 175.740 176.094 0.082 0.000 1.151 302 V CA -1.116 61.205 62.300 0.034 0.000 0.929 302 V CB 1.368 33.126 31.823 -0.107 0.000 1.030 302 V HN 0.395 nan 8.190 nan 0.000 0.427 306 L N 6.006 127.049 121.223 -0.300 0.000 2.513 306 L HA 0.687 5.027 4.340 0.000 0.000 0.261 306 L C -1.515 175.340 176.870 -0.025 0.000 0.945 306 L CA 0.244 55.012 54.840 -0.119 0.000 0.848 306 L CB 2.480 44.519 42.059 -0.034 0.000 1.334 306 L HN 0.582 nan 8.230 nan 0.000 0.407 307 T N 5.190 119.743 114.554 -0.002 0.000 2.770 307 T HA 0.540 4.890 4.350 0.000 0.000 0.283 307 T C -0.128 174.545 174.700 -0.045 0.000 0.988 307 T CA -0.428 61.700 62.100 0.047 0.000 0.957 307 T CB 0.745 69.668 68.868 0.091 0.000 0.930 307 T HN 0.529 nan 8.240 nan 0.000 0.443 308 L N 5.478 126.694 121.223 -0.011 0.000 2.559 308 L HA 0.047 4.387 4.340 0.000 0.000 0.282 308 L C -1.200 175.466 176.870 -0.340 0.000 1.232 308 L CA -1.297 53.419 54.840 -0.206 0.000 0.885 308 L CB 0.181 42.207 42.059 -0.054 0.000 1.131 308 L HN 0.431 nan 8.230 nan 0.000 0.498 309 P HA -0.262 nan 4.420 nan 0.000 0.216 309 P C 1.347 178.421 177.300 -0.378 0.000 1.157 309 P CA 1.271 64.061 63.100 -0.516 0.000 0.880 309 P CB -0.036 31.227 31.700 -0.728 0.000 0.791 310 Q N -1.297 118.141 119.800 -0.603 0.000 2.439 310 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 310 Q C 0.796 176.334 176.000 -0.770 0.000 0.978 310 Q CA 1.671 56.975 55.803 -0.830 0.000 0.897 310 Q CB -0.980 26.768 28.738 -1.650 0.000 0.956 310 Q HN 0.441 nan 8.270 nan 0.000 0.483 311 Y N 0.413 120.585 120.300 -0.212 0.000 2.500 311 Y HA 0.302 4.852 4.550 0.000 0.000 0.246 311 Y C 0.591 176.446 175.900 -0.075 0.000 1.146 311 Y CA -0.820 57.241 58.100 -0.065 0.000 1.230 311 Y CB 0.840 39.375 38.460 0.124 0.000 1.214 311 Y HN 0.053 nan 8.280 nan 0.000 0.526 312 Q N 1.006 120.813 119.800 0.011 0.000 2.421 312 Q HA 0.177 4.518 4.340 0.000 0.000 0.255 312 Q C 0.128 176.107 176.000 -0.036 0.000 1.013 312 Q CA -0.016 55.790 55.803 0.005 0.000 0.895 312 Q CB 0.368 29.123 28.738 0.028 0.000 1.271 312 Q HN 0.312 nan 8.270 nan 0.000 0.460 313 R N 0.767 121.242 120.500 -0.041 0.000 3.532 313 R HA -0.218 4.122 4.340 0.000 0.000 0.284 313 R C 0.008 176.238 176.300 -0.117 0.000 1.140 313 R CA 0.751 56.816 56.100 -0.058 0.000 0.768 313 R CB -1.670 28.612 30.300 -0.031 0.000 1.252 313 R HN 0.670 nan 8.270 nan 0.000 0.454 314 M N -1.399 118.063 119.600 -0.230 0.000 2.289 314 M HA 0.180 4.660 4.480 0.000 0.000 0.335 314 M C 1.264 177.341 176.300 -0.371 0.000 0.961 314 M CA 0.874 55.949 55.300 -0.375 0.000 1.018 314 M CB 1.614 33.796 32.600 -0.697 0.000 1.678 314 M HN 0.465 nan 8.290 nan 0.000 0.589 315 G N 0.031 108.713 108.800 -0.196 0.000 2.175 315 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 315 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 315 G C 0.506 175.483 174.900 0.128 0.000 0.982 315 G CA 0.157 45.240 45.100 -0.028 0.000 0.641 315 G HN 0.545 nan 8.290 nan 0.000 0.527 316 Y N 0.536 120.876 120.300 0.067 0.000 2.242 316 Y HA 0.029 4.579 4.550 0.000 0.000 0.291 316 Y C 3.030 178.948 175.900 0.030 0.000 1.137 316 Y CA 0.662 58.789 58.100 0.045 0.000 1.181 316 Y CB -0.197 38.263 38.460 -0.001 0.000 0.989 316 Y HN 0.330 nan 8.280 nan 0.000 0.527 317 G N 0.539 109.432 108.800 0.155 0.000 2.418 317 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 317 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 317 G C 1.564 176.449 174.900 -0.026 0.000 1.158 317 G CA 1.011 46.138 45.100 0.045 0.000 0.771 317 G HN 0.296 nan 8.290 nan 0.000 0.545 318 K N -0.046 120.354 120.400 0.001 0.000 2.148 318 K HA 0.095 4.415 4.320 0.000 0.000 0.204 318 K C 2.457 179.061 176.600 0.007 0.000 1.050 318 K CA 0.586 56.859 56.287 -0.023 0.000 0.942 318 K CB -0.210 32.329 32.500 0.065 0.000 0.724 318 K HN 0.345 nan 8.250 nan 0.000 0.446 319 L N 0.818 122.113 121.223 0.120 0.000 2.056 319 L HA -0.174 4.166 4.340 0.000 0.000 0.207 319 L C 2.349 179.348 176.870 0.215 0.000 1.078 319 L CA 0.898 55.855 54.840 0.195 0.000 0.749 319 L CB -0.342 41.889 42.059 0.286 0.000 0.901 319 L HN 0.217 nan 8.230 nan 0.000 0.433 320 L N -0.395 120.950 121.223 0.203 0.000 2.012 320 L HA -0.265 4.075 4.340 0.000 0.000 0.210 320 L C 2.487 179.339 176.870 -0.030 0.000 1.073 320 L CA 1.491 56.501 54.840 0.283 0.000 0.748 320 L CB -0.426 41.771 42.059 0.231 0.000 0.891 320 L HN 0.219 nan 8.230 nan 0.000 0.431 321 I N -0.373 120.027 120.570 -0.284 0.000 2.179 321 I HA -0.306 3.864 4.170 0.000 0.000 0.242 321 I C 2.641 178.433 176.117 -0.542 0.000 1.088 321 I CA 1.419 62.359 61.300 -0.600 0.000 1.357 321 I CB -0.320 37.097 38.000 -0.973 0.000 1.051 321 I HN 0.332 nan 8.210 nan 0.000 0.409 322 E N 0.817 120.743 120.200 -0.457 0.000 2.097 322 E HA -0.295 4.055 4.350 0.000 0.000 0.196 322 E C 2.189 178.724 176.600 -0.107 0.000 1.000 322 E CA 1.554 57.844 56.400 -0.183 0.000 0.804 322 E CB -0.141 29.606 29.700 0.078 0.000 0.740 322 E HN 0.398 nan 8.360 nan 0.000 0.454 323 F N 1.273 121.041 119.950 -0.303 0.000 2.134 323 F HA -0.209 4.318 4.527 0.000 0.000 0.299 323 F C 2.634 178.169 175.800 -0.441 0.000 1.097 323 F CA 1.819 59.534 58.000 -0.474 0.000 1.264 323 F CB -0.479 38.022 39.000 -0.832 0.000 1.001 323 F HN 0.107 nan 8.300 nan 0.000 0.479 324 S N -0.963 114.448 115.700 -0.482 0.000 2.383 324 S HA -0.286 4.184 4.470 0.000 0.000 0.229 324 S C 1.960 176.206 174.600 -0.590 0.000 1.030 324 S CA 1.442 59.167 58.200 -0.792 0.000 1.002 324 S CB -1.428 60.989 63.200 -1.305 0.000 0.829 324 S HN 0.534 nan 8.310 nan 0.000 0.467 325 Y N 1.834 121.928 120.300 -0.343 0.000 2.373 325 Y HA 0.105 4.655 4.550 0.000 0.000 0.293 325 Y C 2.766 178.540 175.900 -0.209 0.000 1.129 325 Y CA 1.029 59.023 58.100 -0.177 0.000 1.226 325 Y CB -0.059 38.389 38.460 -0.020 0.000 1.000 325 Y HN 0.222 nan 8.280 nan 0.000 0.549 326 E N 0.233 120.303 120.200 -0.217 0.000 2.150 326 E HA -0.144 4.206 4.350 0.000 0.000 0.193 326 E C 2.179 178.573 176.600 -0.344 0.000 0.985 326 E CA 0.802 57.032 56.400 -0.282 0.000 0.814 326 E CB -0.305 29.126 29.700 -0.449 0.000 0.752 326 E HN 0.516 nan 8.360 nan 0.000 0.466 327 L N 0.487 121.378 121.223 -0.553 0.000 2.027 327 L HA -0.138 4.202 4.340 0.000 0.000 0.206 327 L C 2.477 179.280 176.870 -0.112 0.000 1.074 327 L CA 0.999 55.525 54.840 -0.524 0.000 0.745 327 L CB -0.448 41.128 42.059 -0.806 0.000 0.898 327 L HN 0.018 nan 8.230 nan 0.000 0.433 328 S N -0.020 115.606 115.700 -0.123 0.000 2.370 328 S HA -0.209 4.261 4.470 0.000 0.000 0.226 328 S C 1.946 176.578 174.600 0.054 0.000 1.033 328 S CA 1.434 59.631 58.200 -0.004 0.000 1.011 328 S CB -0.158 63.036 63.200 -0.010 0.000 0.852 328 S HN 0.337 nan 8.310 nan 0.000 0.457 329 K N 1.038 121.464 120.400 0.044 0.000 2.026 329 K HA -0.100 4.220 4.320 0.000 0.000 0.208 329 K C 2.220 178.861 176.600 0.068 0.000 1.048 329 K CA 1.340 57.659 56.287 0.054 0.000 0.929 329 K CB -0.153 32.369 32.500 0.037 0.000 0.713 329 K HN 0.064 nan 8.250 nan 0.000 0.439 330 K N 1.631 122.090 120.400 0.097 0.000 2.147 330 K HA -0.146 4.174 4.320 0.000 0.000 0.205 330 K C 1.281 177.970 176.600 0.147 0.000 1.049 330 K CA 1.459 57.841 56.287 0.158 0.000 0.936 330 K CB 0.134 32.826 32.500 0.320 0.000 0.722 330 K HN 0.179 nan 8.250 nan 0.000 0.446 331 E N 0.226 120.529 120.200 0.171 0.000 2.502 331 E HA 0.002 4.352 4.350 0.000 0.000 0.194 331 E C -0.349 176.289 176.600 0.063 0.000 1.062 331 E CA 0.067 56.537 56.400 0.118 0.000 0.867 331 E CB 0.041 29.834 29.700 0.156 0.000 0.888 331 E HN 0.308 nan 8.360 nan 0.000 0.510 332 N N 1.432 120.167 118.700 0.058 0.000 2.754 332 N HA -0.154 4.586 4.740 0.000 0.000 0.248 332 N C -0.921 174.611 175.510 0.036 0.000 1.093 332 N CA 1.180 54.253 53.050 0.038 0.000 0.699 332 N CB -1.015 37.487 38.487 0.024 0.000 1.016 332 N HN 0.263 nan 8.380 nan 0.000 0.552 333 K N -0.457 119.971 120.400 0.046 0.000 2.508 333 K HA 0.569 4.889 4.320 0.000 0.000 0.260 333 K C 0.238 176.870 176.600 0.054 0.000 0.949 333 K CA -0.865 55.447 56.287 0.041 0.000 0.834 333 K CB 2.556 35.079 32.500 0.039 0.000 1.365 333 K HN -0.016 nan 8.250 nan 0.000 0.437 334 V N -1.467 118.477 119.914 0.050 0.000 3.036 334 V HA 0.904 5.024 4.120 0.000 0.000 0.308 334 V C 0.274 176.414 176.094 0.076 0.000 1.070 334 V CA -0.219 62.127 62.300 0.077 0.000 1.056 334 V CB 1.210 33.062 31.823 0.049 0.000 1.084 334 V HN 0.897 nan 8.190 nan 0.000 0.471 335 G N 0.360 109.233 108.800 0.123 0.000 2.677 335 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 335 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 335 G C -1.293 173.689 174.900 0.136 0.000 1.435 335 G CA -0.091 45.054 45.100 0.075 0.000 0.826 335 G HN 1.207 nan 8.290 nan 0.000 0.491 336 S N 0.219 115.991 115.700 0.120 0.000 2.537 336 S HA 0.800 5.270 4.470 0.000 0.000 0.270 336 S C -2.934 171.704 174.600 0.063 0.000 1.142 336 S CA -1.034 57.262 58.200 0.159 0.000 0.870 336 S CB 2.502 65.809 63.200 0.178 0.000 1.112 336 S HN 0.515 nan 8.310 nan 0.000 0.466 337 P HA 0.100 nan 4.420 nan 0.000 0.269 337 P C -0.594 176.415 177.300 -0.486 0.000 1.215 337 P CA -0.114 62.784 63.100 -0.337 0.000 0.780 337 P CB 0.282 31.517 31.700 -0.774 0.000 0.898 338 E N 2.055 121.853 120.200 -0.669 0.000 2.413 338 E HA -0.009 4.341 4.350 0.000 0.000 0.263 338 E C -0.259 175.919 176.600 -0.703 0.000 1.015 338 E CA -0.105 55.519 56.400 -1.292 0.000 0.916 338 E CB 0.354 29.662 29.700 -0.653 0.000 0.947 338 E HN 0.193 nan 8.360 nan 0.000 0.440 339 K N 4.788 124.805 120.400 -0.637 0.000 2.156 339 K HA 0.444 4.764 4.320 0.000 0.000 0.254 339 K C -2.127 174.400 176.600 -0.122 0.000 0.950 339 K CA -1.933 54.222 56.287 -0.219 0.000 0.849 339 K CB 1.065 33.527 32.500 -0.062 0.000 1.100 339 K HN 0.527 nan 8.250 nan 0.000 0.434 340 P HA 0.372 nan 4.420 nan 0.000 0.281 340 P C -0.807 176.456 177.300 -0.062 0.000 1.249 340 P CA -0.643 62.424 63.100 -0.054 0.000 0.810 340 P CB 0.769 32.450 31.700 -0.031 0.000 1.008 341 L N 1.104 122.301 121.223 -0.043 0.000 2.344 341 L HA 0.326 4.666 4.340 0.000 0.000 0.272 341 L C 1.130 178.010 176.870 0.017 0.000 1.035 341 L CA -0.195 54.629 54.840 -0.027 0.000 0.807 341 L CB 1.165 43.199 42.059 -0.041 0.000 1.237 341 L HN 0.494 nan 8.230 nan 0.000 0.442 342 S N -0.482 115.245 115.700 0.044 0.000 2.600 342 S HA 0.112 4.582 4.470 0.000 0.000 0.265 342 S C 0.495 175.140 174.600 0.075 0.000 1.325 342 S CA -0.564 57.680 58.200 0.073 0.000 1.002 342 S CB 0.636 63.906 63.200 0.116 0.000 0.921 342 S HN 0.603 nan 8.310 nan 0.000 0.554 343 D N 0.396 120.843 120.400 0.078 0.000 2.123 343 D HA -0.065 4.575 4.640 0.000 0.000 0.196 343 D C 1.804 178.146 176.300 0.069 0.000 0.992 343 D CA 0.865 54.903 54.000 0.064 0.000 0.833 343 D CB -0.408 40.424 40.800 0.054 0.000 0.954 343 D HN 0.318 nan 8.370 nan 0.000 0.455 344 L N 0.673 121.951 121.223 0.093 0.000 2.012 344 L HA -0.061 4.279 4.340 0.000 0.000 0.210 344 L C 2.507 179.430 176.870 0.088 0.000 1.073 344 L CA 1.894 56.793 54.840 0.098 0.000 0.748 344 L CB -1.438 40.718 42.059 0.162 0.000 0.891 344 L HN 0.113 nan 8.230 nan 0.000 0.431 345 G N -1.076 107.787 108.800 0.104 0.000 2.421 345 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 345 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 345 G C 1.655 176.640 174.900 0.142 0.000 1.171 345 G CA 0.843 46.017 45.100 0.123 0.000 0.775 345 G HN 0.336 nan 8.290 nan 0.000 0.543 346 L N 0.567 121.842 121.223 0.085 0.000 2.046 346 L HA 0.117 4.457 4.340 0.000 0.000 0.208 346 L C 2.681 179.574 176.870 0.038 0.000 1.077 346 L CA 1.285 56.161 54.840 0.060 0.000 0.747 346 L CB -0.432 41.664 42.059 0.061 0.000 0.896 346 L HN 0.204 nan 8.230 nan 0.000 0.432 347 L N -1.527 119.718 121.223 0.038 0.000 2.141 347 L HA -0.168 4.172 4.340 0.000 0.000 0.209 347 L C 2.438 179.297 176.870 -0.018 0.000 1.094 347 L CA 1.169 56.020 54.840 0.019 0.000 0.763 347 L CB -0.628 41.446 42.059 0.024 0.000 0.908 347 L HN 0.224 nan 8.230 nan 0.000 0.437 348 S N -1.268 114.413 115.700 -0.031 0.000 2.383 348 S HA -0.150 4.321 4.470 0.000 0.000 0.227 348 S C 1.876 176.337 174.600 -0.231 0.000 1.026 348 S CA 1.008 59.146 58.200 -0.103 0.000 0.981 348 S CB -0.247 62.883 63.200 -0.117 0.000 0.818 348 S HN 0.321 nan 8.310 nan 0.000 0.472 349 Y N 1.760 121.844 120.300 -0.360 0.000 2.242 349 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 349 Y C 2.563 177.901 175.900 -0.937 0.000 1.137 349 Y CA 1.130 58.750 58.100 -0.800 0.000 1.181 349 Y CB -0.099 37.686 38.460 -1.124 0.000 0.989 349 Y HN 0.104 nan 8.280 nan 0.000 0.527 350 R N -0.501 119.808 120.500 -0.318 0.000 2.096 350 R HA -0.177 4.163 4.340 0.000 0.000 0.235 350 R C 2.453 178.786 176.300 0.055 0.000 1.127 350 R CA 1.146 57.269 56.100 0.038 0.000 0.968 350 R CB -0.542 29.832 30.300 0.124 0.000 0.861 350 R HN 0.322 nan 8.270 nan 0.000 0.440 351 A N 0.323 123.132 122.820 -0.018 0.000 1.898 351 A HA -0.209 4.111 4.320 0.000 0.000 0.216 351 A C 1.975 179.556 177.584 -0.004 0.000 1.181 351 A CA 1.126 53.164 52.037 0.001 0.000 0.620 351 A CB -0.702 18.291 19.000 -0.011 0.000 0.819 351 A HN 0.453 nan 8.150 nan 0.000 0.442 352 Y N -0.509 119.690 120.300 -0.168 0.000 2.145 352 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 352 Y C 2.211 178.109 175.900 -0.004 0.000 1.145 352 Y CA 1.851 59.859 58.100 -0.154 0.000 1.148 352 Y CB -0.396 37.875 38.460 -0.316 0.000 0.981 352 Y HN 0.447 nan 8.280 nan 0.000 0.507 353 W N -0.117 121.142 121.300 -0.068 0.000 2.338 353 W HA -0.185 4.475 4.660 0.000 0.000 0.304 353 W C 3.012 179.419 176.519 -0.186 0.000 1.212 353 W CA 1.531 58.779 57.345 -0.162 0.000 1.264 353 W CB -1.635 27.851 29.460 0.043 0.000 1.142 353 W HN 0.225 nan 8.180 nan 0.000 0.512 354 S N 0.331 116.107 115.700 0.127 0.000 2.348 354 S HA -0.168 4.302 4.470 0.000 0.000 0.221 354 S C 1.515 176.097 174.600 -0.030 0.000 1.033 354 S CA 1.917 60.146 58.200 0.048 0.000 1.010 354 S CB -0.402 62.832 63.200 0.056 0.000 0.891 354 S HN 0.039 nan 8.310 nan 0.000 0.442 355 D N 0.643 120.999 120.400 -0.073 0.000 2.149 355 D HA -0.058 4.582 4.640 0.000 0.000 0.198 355 D C 2.046 178.269 176.300 -0.129 0.000 0.990 355 D CA 1.482 55.431 54.000 -0.085 0.000 0.839 355 D CB -0.867 39.879 40.800 -0.091 0.000 0.948 355 D HN 0.435 nan 8.370 nan 0.000 0.460 356 T N 0.978 115.368 114.554 -0.272 0.000 2.737 356 T HA -0.034 4.316 4.350 0.000 0.000 0.265 356 T C 2.202 176.818 174.700 -0.139 0.000 1.038 356 T CA 0.515 62.446 62.100 -0.282 0.000 1.144 356 T CB -0.214 68.354 68.868 -0.500 0.000 0.866 356 T HN 0.131 nan 8.240 nan 0.000 0.434 357 L N 0.264 121.422 121.223 -0.107 0.000 2.093 357 L HA -0.006 4.334 4.340 0.000 0.000 0.208 357 L C 2.466 179.305 176.870 -0.051 0.000 1.085 357 L CA 1.140 55.937 54.840 -0.072 0.000 0.755 357 L CB -0.630 41.393 42.059 -0.060 0.000 0.904 357 L HN 0.272 nan 8.230 nan 0.000 0.435 358 I N -0.391 120.161 120.570 -0.030 0.000 2.226 358 I HA -0.257 3.913 4.170 0.000 0.000 0.245 358 I C 2.490 178.632 176.117 0.043 0.000 1.100 358 I CA 1.477 62.782 61.300 0.008 0.000 1.374 358 I CB -0.403 37.627 38.000 0.051 0.000 1.057 358 I HN 0.242 nan 8.210 nan 0.000 0.413 359 T N 1.173 115.774 114.554 0.078 0.000 2.777 359 T HA -0.070 4.280 4.350 0.000 0.000 0.266 359 T C 1.985 176.687 174.700 0.004 0.000 1.040 359 T CA 0.850 63.029 62.100 0.133 0.000 1.141 359 T CB -0.086 68.863 68.868 0.136 0.000 0.868 359 T HN 0.119 nan 8.240 nan 0.000 0.444 360 L N 0.767 121.982 121.223 -0.013 0.000 2.017 360 L HA -0.004 4.336 4.340 0.000 0.000 0.208 360 L C 2.438 179.311 176.870 0.005 0.000 1.073 360 L CA 1.599 56.438 54.840 -0.002 0.000 0.745 360 L CB -1.198 40.843 42.059 -0.029 0.000 0.894 360 L HN 0.339 nan 8.230 nan 0.000 0.432 361 L N -1.236 119.963 121.223 -0.040 0.000 2.131 361 L HA -0.199 4.142 4.340 0.000 0.000 0.210 361 L C 2.377 179.173 176.870 -0.123 0.000 1.092 361 L CA 0.650 55.454 54.840 -0.061 0.000 0.759 361 L CB -0.306 41.706 42.059 -0.078 0.000 0.903 361 L HN 0.086 nan 8.230 nan 0.000 0.435 362 V N -1.076 118.697 119.914 -0.235 0.000 2.685 362 V HA -0.095 4.025 4.120 0.000 0.000 0.244 362 V C 1.957 177.867 176.094 -0.307 0.000 1.054 362 V CA 1.166 63.223 62.300 -0.404 0.000 1.076 362 V CB -0.070 31.147 31.823 -1.010 0.000 0.725 362 V HN 0.394 nan 8.190 nan 0.000 0.467 363 E N -1.105 118.971 120.200 -0.207 0.000 2.400 363 E HA -0.029 4.321 4.350 0.000 0.000 0.195 363 E C 1.790 178.406 176.600 0.026 0.000 1.012 363 E CA 0.551 56.909 56.400 -0.071 0.000 0.875 363 E CB 0.280 29.982 29.700 0.004 0.000 0.859 363 E HN 0.713 nan 8.360 nan 0.000 0.498 364 H N 0.073 119.102 119.070 -0.069 0.000 2.334 364 H HA 0.279 4.835 4.556 0.000 0.000 0.307 364 H C 0.019 175.323 175.328 -0.039 0.000 1.092 364 H CA 0.654 56.678 56.048 -0.040 0.000 1.567 364 H CB 0.834 30.578 29.762 -0.030 0.000 1.505 364 H HN -0.184 nan 8.280 nan 0.000 0.637 365 Q N -0.177 119.560 119.800 -0.105 0.000 2.377 365 Q HA 0.251 4.591 4.340 0.000 0.000 0.279 365 Q C -0.023 175.949 176.000 -0.047 0.000 1.049 365 Q CA -0.651 55.063 55.803 -0.149 0.000 0.825 365 Q CB 2.608 31.238 28.738 -0.181 0.000 1.401 365 Q HN 0.250 nan 8.270 nan 0.000 0.404 366 K N 0.520 120.888 120.400 -0.054 0.000 2.280 366 K HA -0.065 4.255 4.320 0.000 0.000 0.202 366 K C -0.264 176.343 176.600 0.011 0.000 1.047 366 K CA 1.144 57.414 56.287 -0.028 0.000 0.942 366 K CB 0.299 32.777 32.500 -0.036 0.000 0.739 366 K HN 0.443 nan 8.250 nan 0.000 0.457 367 E N 0.483 120.691 120.200 0.013 0.000 2.275 367 E HA 0.442 4.792 4.350 0.000 0.000 0.270 367 E C -1.071 175.571 176.600 0.070 0.000 0.882 367 E CA -0.408 56.022 56.400 0.050 0.000 0.758 367 E CB 2.397 32.104 29.700 0.012 0.000 1.195 367 E HN -0.020 nan 8.360 nan 0.000 0.419 368 I N 1.431 122.053 120.570 0.087 0.000 2.656 368 I HA 0.229 4.399 4.170 0.000 0.000 0.292 368 I C 0.262 176.428 176.117 0.082 0.000 1.144 368 I CA -0.936 60.419 61.300 0.093 0.000 1.038 368 I CB 2.306 40.365 38.000 0.098 0.000 1.244 368 I HN 0.514 nan 8.210 nan 0.000 0.420 369 T N 2.257 116.854 114.554 0.073 0.000 2.828 369 T HA 0.317 4.667 4.350 0.000 0.000 0.290 369 T C 1.387 176.116 174.700 0.049 0.000 1.019 369 T CA -0.652 61.487 62.100 0.065 0.000 1.031 369 T CB 1.040 69.937 68.868 0.048 0.000 1.001 369 T HN 0.351 nan 8.240 nan 0.000 0.531 370 I N 0.888 121.490 120.570 0.053 0.000 2.163 370 I HA -0.119 4.051 4.170 0.000 0.000 0.243 370 I C 2.176 178.295 176.117 0.003 0.000 1.085 370 I CA 1.368 62.681 61.300 0.022 0.000 1.347 370 I CB -1.626 36.387 38.000 0.021 0.000 1.044 370 I HN 0.669 nan 8.210 nan 0.000 0.408 371 D N 1.017 121.424 120.400 0.012 0.000 2.104 371 D HA -0.191 4.449 4.640 0.000 0.000 0.194 371 D C 2.213 178.514 176.300 0.001 0.000 0.994 371 D CA 1.294 55.297 54.000 0.005 0.000 0.830 371 D CB -0.151 40.655 40.800 0.011 0.000 0.959 371 D HN 0.430 nan 8.370 nan 0.000 0.452 372 E N -0.149 120.057 120.200 0.010 0.000 2.085 372 E HA -0.142 4.208 4.350 0.000 0.000 0.194 372 E C 2.326 178.910 176.600 -0.027 0.000 0.994 372 E CA 0.565 56.968 56.400 0.006 0.000 0.801 372 E CB -0.046 29.680 29.700 0.043 0.000 0.743 372 E HN 0.343 nan 8.360 nan 0.000 0.453 373 I N 1.106 121.662 120.570 -0.025 0.000 2.142 373 I HA -0.278 3.892 4.170 0.000 0.000 0.240 373 I C 2.692 178.774 176.117 -0.059 0.000 1.078 373 I CA 1.374 62.643 61.300 -0.052 0.000 1.343 373 I CB -0.439 37.531 38.000 -0.049 0.000 1.046 373 I HN 0.133 nan 8.210 nan 0.000 0.405 374 S N -0.489 115.185 115.700 -0.044 0.000 2.399 374 S HA -0.200 4.270 4.470 0.000 0.000 0.231 374 S C 2.118 176.708 174.600 -0.016 0.000 1.022 374 S CA 1.474 59.654 58.200 -0.034 0.000 0.983 374 S CB -0.589 62.594 63.200 -0.027 0.000 0.803 374 S HN 0.431 nan 8.310 nan 0.000 0.480 375 S N 1.112 116.800 115.700 -0.019 0.000 2.383 375 S HA 0.080 4.550 4.470 0.000 0.000 0.227 375 S C 1.894 176.480 174.600 -0.024 0.000 1.026 375 S CA 1.187 59.379 58.200 -0.013 0.000 0.981 375 S CB -0.481 62.712 63.200 -0.012 0.000 0.818 375 S HN 0.611 nan 8.310 nan 0.000 0.472 376 M N 0.618 120.185 119.600 -0.055 0.000 2.447 376 M HA 0.032 4.512 4.480 0.000 0.000 0.264 376 M C 1.898 178.167 176.300 -0.052 0.000 1.095 376 M CA 1.387 56.640 55.300 -0.077 0.000 1.125 376 M CB 0.008 32.513 32.600 -0.159 0.000 1.389 376 M HN 0.602 nan 8.290 nan 0.000 0.459 377 T N -5.597 108.930 114.554 -0.045 0.000 2.959 377 T HA 0.233 4.583 4.350 0.000 0.000 0.254 377 T C 0.928 175.644 174.700 0.027 0.000 1.003 377 T CA 0.391 62.465 62.100 -0.045 0.000 0.950 377 T CB 0.374 69.166 68.868 -0.126 0.000 1.090 377 T HN 0.186 nan 8.240 nan 0.000 0.503 378 S N 0.442 116.181 115.700 0.065 0.000 3.084 378 S HA -0.146 4.324 4.470 0.000 0.000 0.277 378 S C 0.203 174.942 174.600 0.231 0.000 1.295 378 S CA 0.697 58.996 58.200 0.165 0.000 1.170 378 S CB -1.813 61.545 63.200 0.263 0.000 1.412 378 S HN 0.715 nan 8.310 nan 0.000 0.669 379 M N 2.085 121.718 119.600 0.055 0.000 2.238 379 M HA 0.189 4.669 4.480 0.000 0.000 0.347 379 M C 1.152 177.442 176.300 -0.018 0.000 1.173 379 M CA 0.313 55.618 55.300 0.009 0.000 1.147 379 M CB 0.598 33.067 32.600 -0.218 0.000 1.547 379 M HN 0.418 nan 8.290 nan 0.000 0.455 380 T N -0.878 113.657 114.554 -0.033 0.000 2.868 380 T HA 0.136 4.486 4.350 0.000 0.000 0.292 380 T C 1.071 175.682 174.700 -0.149 0.000 1.028 380 T CA -0.686 61.371 62.100 -0.071 0.000 1.059 380 T CB 0.821 69.650 68.868 -0.066 0.000 0.991 380 T HN 0.705 nan 8.240 nan 0.000 0.531 381 T N 1.777 116.257 114.554 -0.124 0.000 2.665 381 T HA -0.142 4.208 4.350 0.000 0.000 0.268 381 T C 2.155 176.723 174.700 -0.219 0.000 1.035 381 T CA 2.154 64.169 62.100 -0.141 0.000 1.151 381 T CB -0.907 67.897 68.868 -0.107 0.000 0.862 381 T HN 0.829 nan 8.240 nan 0.000 0.438 382 T N 2.009 116.408 114.554 -0.258 0.000 2.684 382 T HA -0.129 4.221 4.350 0.000 0.000 0.267 382 T C 1.693 176.053 174.700 -0.567 0.000 1.036 382 T CA 1.415 63.261 62.100 -0.422 0.000 1.148 382 T CB -0.464 68.191 68.868 -0.355 0.000 0.863 382 T HN 0.368 nan 8.240 nan 0.000 0.436 383 D N 0.703 120.798 120.400 -0.508 0.000 2.178 383 D HA 0.043 4.683 4.640 0.000 0.000 0.202 383 D C 2.050 177.992 176.300 -0.597 0.000 0.974 383 D CA 0.573 54.118 54.000 -0.759 0.000 0.841 383 D CB -0.277 39.798 40.800 -1.208 0.000 0.953 383 D HN 0.383 nan 8.370 nan 0.000 0.478 384 I N 0.433 120.760 120.570 -0.405 0.000 2.202 384 I HA -0.203 3.967 4.170 0.000 0.000 0.242 384 I C 2.400 178.426 176.117 -0.150 0.000 1.091 384 I CA 0.640 61.790 61.300 -0.251 0.000 1.368 384 I CB -0.117 37.777 38.000 -0.176 0.000 1.058 384 I HN -0.048 nan 8.210 nan 0.000 0.410 385 L N -0.212 120.917 121.223 -0.155 0.000 2.017 385 L HA -0.256 4.084 4.340 0.000 0.000 0.208 385 L C 2.605 179.494 176.870 0.032 0.000 1.073 385 L CA 1.678 56.475 54.840 -0.071 0.000 0.745 385 L CB -1.001 40.992 42.059 -0.110 0.000 0.894 385 L HN 0.339 nan 8.230 nan 0.000 0.432 386 H N -1.016 118.005 119.070 -0.083 0.000 2.352 386 H HA -0.155 4.401 4.556 0.000 0.000 0.299 386 H C 2.310 177.636 175.328 -0.005 0.000 1.097 386 H CA 1.483 57.508 56.048 -0.039 0.000 1.311 386 H CB 0.105 29.840 29.762 -0.046 0.000 1.377 386 H HN 0.308 nan 8.280 nan 0.000 0.504 387 T N 0.298 114.914 114.554 0.103 0.000 2.777 387 T HA -0.099 4.251 4.350 0.000 0.000 0.266 387 T C 2.313 177.044 174.700 0.052 0.000 1.040 387 T CA 0.891 63.051 62.100 0.100 0.000 1.141 387 T CB -0.312 68.605 68.868 0.080 0.000 0.868 387 T HN 0.435 nan 8.240 nan 0.000 0.444 388 A N 1.790 124.622 122.820 0.020 0.000 1.933 388 A HA -0.100 4.220 4.320 0.000 0.000 0.218 388 A C 2.248 179.846 177.584 0.024 0.000 1.175 388 A CA 1.459 53.499 52.037 0.005 0.000 0.628 388 A CB -0.393 18.614 19.000 0.011 0.000 0.814 388 A HN 0.443 nan 8.150 nan 0.000 0.444 389 K N -0.924 119.508 120.400 0.054 0.000 2.097 389 K HA -0.075 4.245 4.320 0.000 0.000 0.205 389 K C 2.040 178.667 176.600 0.044 0.000 1.050 389 K CA 1.641 57.964 56.287 0.060 0.000 0.938 389 K CB -0.349 32.196 32.500 0.075 0.000 0.718 389 K HN 0.437 nan 8.250 nan 0.000 0.442 390 T N 1.698 116.280 114.554 0.047 0.000 2.788 390 T HA -0.073 4.278 4.350 0.000 0.000 0.268 390 T C 1.626 176.341 174.700 0.024 0.000 1.044 390 T CA 0.993 63.117 62.100 0.040 0.000 1.139 390 T CB -0.030 68.875 68.868 0.061 0.000 0.867 390 T HN 0.118 nan 8.240 nan 0.000 0.454 391 L N 0.809 122.037 121.223 0.009 0.000 2.558 391 L HA 0.161 4.501 4.340 0.000 0.000 0.225 391 L C 0.297 177.139 176.870 -0.047 0.000 1.128 391 L CA -0.010 54.816 54.840 -0.023 0.000 0.868 391 L CB -0.298 41.732 42.059 -0.048 0.000 1.006 391 L HN 0.257 nan 8.230 nan 0.000 0.454 392 N N 0.849 119.538 118.700 -0.017 0.000 2.758 392 N HA -0.206 4.535 4.740 0.000 0.000 0.248 392 N C 0.404 175.876 175.510 -0.063 0.000 1.076 392 N CA 1.230 54.285 53.050 0.008 0.000 0.696 392 N CB -1.510 36.995 38.487 0.031 0.000 0.979 392 N HN 0.555 nan 8.380 nan 0.000 0.550 393 I N -3.513 116.962 120.570 -0.159 0.000 3.856 393 I HA 0.291 4.461 4.170 0.000 0.000 0.330 393 I C 0.101 176.158 176.117 -0.100 0.000 1.546 393 I CA -0.532 60.464 61.300 -0.507 0.000 1.132 393 I CB 0.324 37.976 38.000 -0.580 0.000 1.157 393 I HN -0.073 nan 8.210 nan 0.000 0.440 394 L N 2.488 123.804 121.223 0.154 0.000 2.276 394 L HA 0.603 4.943 4.340 0.000 0.000 0.286 394 L C -0.138 176.934 176.870 0.338 0.000 1.061 394 L CA 0.279 55.268 54.840 0.248 0.000 0.807 394 L CB 0.746 42.930 42.059 0.209 0.000 1.177 394 L HN 0.292 nan 8.230 nan 0.000 0.429 395 R N 2.806 123.484 120.500 0.297 0.000 2.870 395 R HA 0.411 4.751 4.340 0.000 0.000 0.262 395 R C -1.886 174.429 176.300 0.025 0.000 1.112 395 R CA -0.937 55.257 56.100 0.156 0.000 0.976 395 R CB 1.715 32.061 30.300 0.077 0.000 1.261 395 R HN 0.481 nan 8.270 nan 0.000 0.453 396 Y N 1.068 121.269 120.300 -0.165 0.000 2.331 396 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 396 Y C -1.674 174.231 175.900 0.009 0.000 0.960 396 Y CA -0.699 57.269 58.100 -0.221 0.000 1.130 396 Y CB 1.192 39.492 38.460 -0.266 0.000 1.164 396 Y HN 0.494 nan 8.280 nan 0.000 0.458 397 Y N 4.878 124.920 120.300 -0.430 0.000 2.513 397 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 397 Y C -0.216 175.459 175.900 -0.376 0.000 1.055 397 Y CA -1.882 56.032 58.100 -0.309 0.000 1.020 397 Y CB 1.470 39.831 38.460 -0.165 0.000 1.301 397 Y HN 0.702 nan 8.280 nan 0.000 0.453 398 K N 3.980 123.831 120.400 -0.915 0.000 3.035 398 K HA -0.210 4.110 4.320 0.000 0.000 0.262 398 K C 0.776 177.088 176.600 -0.481 0.000 1.024 398 K CA 1.182 57.056 56.287 -0.687 0.000 0.748 398 K CB -1.595 30.529 32.500 -0.627 0.000 1.247 398 K HN 1.501 nan 8.250 nan 0.000 0.482 399 G N -0.107 108.322 108.800 -0.619 0.000 2.159 399 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 399 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 399 G C -0.200 174.382 174.900 -0.530 0.000 0.977 399 G CA 0.843 45.640 45.100 -0.504 0.000 0.652 399 G HN 0.659 nan 8.290 nan 0.000 0.531 400 Q N -1.573 117.782 119.800 -0.742 0.000 2.575 400 Q HA 0.589 4.929 4.340 0.000 0.000 0.290 400 Q C -1.024 174.878 176.000 -0.165 0.000 0.963 400 Q CA -1.137 54.523 55.803 -0.238 0.000 0.783 400 Q CB 0.885 29.594 28.738 -0.048 0.000 1.467 400 Q HN 0.315 nan 8.270 nan 0.000 0.402 401 H N 0.734 119.871 119.070 0.113 0.000 2.848 401 H HA 0.484 5.040 4.556 0.000 0.000 0.341 401 H C -0.111 175.274 175.328 0.095 0.000 1.060 401 H CA 0.874 57.017 56.048 0.159 0.000 1.444 401 H CB 0.549 30.407 29.762 0.159 0.000 1.446 401 H HN 0.563 nan 8.280 nan 0.000 0.583 402 I N 0.656 121.332 120.570 0.176 0.000 3.279 402 I HA 0.540 4.710 4.170 0.000 0.000 0.315 402 I C -0.870 175.357 176.117 0.184 0.000 1.187 402 I CA -1.504 59.889 61.300 0.154 0.000 0.953 402 I CB 2.278 40.362 38.000 0.139 0.000 1.279 402 I HN 0.514 nan 8.210 nan 0.000 0.465 403 I N 0.631 121.283 120.570 0.138 0.000 2.603 403 I HA 0.799 4.969 4.170 0.000 0.000 0.300 403 I C -1.176 175.015 176.117 0.123 0.000 1.017 403 I CA -0.630 60.721 61.300 0.086 0.000 1.098 403 I CB 1.951 39.945 38.000 -0.010 0.000 1.279 403 I HN 0.752 nan 8.210 nan 0.000 0.437 404 F N 3.709 123.651 119.950 -0.013 0.000 2.620 404 F HA 0.785 5.312 4.527 0.000 0.000 0.320 404 F C -1.375 174.402 175.800 -0.038 0.000 1.069 404 F CA -1.418 56.557 58.000 -0.042 0.000 0.953 404 F CB 1.184 40.142 39.000 -0.070 0.000 1.322 404 F HN 0.549 nan 8.300 nan 0.000 0.479 405 L N 3.152 124.418 121.223 0.073 0.000 2.375 405 L HA 0.542 4.883 4.340 0.000 0.000 0.271 405 L C -0.689 176.246 176.870 0.109 0.000 1.107 405 L CA -0.080 54.753 54.840 -0.011 0.000 0.806 405 L CB 0.936 42.987 42.059 -0.012 0.000 1.146 405 L HN 1.007 nan 8.230 nan 0.000 0.447 406 N N 0.970 119.684 118.700 0.022 0.000 2.934 406 N HA 0.244 4.984 4.740 0.000 0.000 0.253 406 N C -0.430 175.098 175.510 0.031 0.000 1.466 406 N CA -0.787 52.313 53.050 0.084 0.000 0.858 406 N CB 0.738 39.309 38.487 0.140 0.000 1.459 406 N HN 0.413 nan 8.380 nan 0.000 0.532 407 E N 0.522 120.745 120.200 0.039 0.000 2.160 407 E HA -0.215 4.135 4.350 0.000 0.000 0.195 407 E C 0.864 177.477 176.600 0.022 0.000 0.991 407 E CA 1.486 57.903 56.400 0.027 0.000 0.810 407 E CB -0.414 29.302 29.700 0.028 0.000 0.742 407 E HN 0.719 nan 8.360 nan 0.000 0.466 408 D N 0.494 120.904 120.400 0.016 0.000 2.104 408 D HA -0.153 4.487 4.640 0.000 0.000 0.194 408 D C 1.860 178.163 176.300 0.005 0.000 0.994 408 D CA 0.942 54.947 54.000 0.008 0.000 0.830 408 D CB 0.015 40.814 40.800 -0.001 0.000 0.959 408 D HN -0.004 nan 8.370 nan 0.000 0.452 409 I N 0.563 121.123 120.570 -0.016 0.000 2.226 409 I HA -0.208 3.962 4.170 0.000 0.000 0.245 409 I C 2.571 178.713 176.117 0.040 0.000 1.100 409 I CA 0.839 62.132 61.300 -0.012 0.000 1.374 409 I CB -1.190 36.770 38.000 -0.066 0.000 1.057 409 I HN 0.255 nan 8.210 nan 0.000 0.413 410 L N 0.455 121.698 121.223 0.033 0.000 2.042 410 L HA -0.270 4.070 4.340 0.000 0.000 0.210 410 L C 2.409 179.348 176.870 0.115 0.000 1.076 410 L CA 1.842 56.725 54.840 0.072 0.000 0.749 410 L CB -0.570 41.512 42.059 0.038 0.000 0.893 410 L HN 0.268 nan 8.230 nan 0.000 0.432 411 D N 0.180 120.620 120.400 0.066 0.000 2.104 411 D HA -0.209 4.431 4.640 0.000 0.000 0.194 411 D C 2.251 178.581 176.300 0.050 0.000 0.994 411 D CA 1.563 55.593 54.000 0.050 0.000 0.830 411 D CB 0.071 40.889 40.800 0.030 0.000 0.959 411 D HN 0.112 nan 8.370 nan 0.000 0.452 412 R N -1.282 119.249 120.500 0.052 0.000 2.081 412 R HA -0.161 4.179 4.340 0.000 0.000 0.235 412 R C 2.400 178.732 176.300 0.054 0.000 1.131 412 R CA 1.379 57.502 56.100 0.039 0.000 0.960 412 R CB -0.629 29.691 30.300 0.033 0.000 0.856 412 R HN 0.336 nan 8.270 nan 0.000 0.436 413 Y N 2.235 122.523 120.300 -0.020 0.000 2.128 413 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 413 Y C 1.852 177.744 175.900 -0.012 0.000 1.154 413 Y CA 1.607 59.696 58.100 -0.018 0.000 1.149 413 Y CB -0.261 38.189 38.460 -0.017 0.000 0.976 413 Y HN 0.038 nan 8.280 nan 0.000 0.505 414 N N 0.386 119.079 118.700 -0.012 0.000 2.166 414 N HA -0.193 4.547 4.740 0.000 0.000 0.186 414 N C 2.062 177.499 175.510 -0.122 0.000 1.019 414 N CA 1.453 54.448 53.050 -0.092 0.000 0.856 414 N CB -0.531 37.974 38.487 0.031 0.000 0.993 414 N HN 0.436 nan 8.380 nan 0.000 0.426 415 R N 1.201 121.658 120.500 -0.072 0.000 2.092 415 R HA -0.007 4.333 4.340 0.000 0.000 0.231 415 R C 2.270 178.512 176.300 -0.095 0.000 1.119 415 R CA 0.613 56.675 56.100 -0.063 0.000 0.970 415 R CB -0.348 29.932 30.300 -0.032 0.000 0.864 415 R HN 0.204 nan 8.270 nan 0.000 0.440 416 L N 0.934 122.079 121.223 -0.131 0.000 1.994 416 L HA -0.193 4.147 4.340 0.000 0.000 0.208 416 L C 2.098 178.854 176.870 -0.190 0.000 1.071 416 L CA 1.551 56.305 54.840 -0.144 0.000 0.745 416 L CB -0.275 41.692 42.059 -0.154 0.000 0.892 416 L HN 0.129 nan 8.230 nan 0.000 0.431 417 K N 0.231 120.441 120.400 -0.317 0.000 2.097 417 K HA -0.126 4.194 4.320 0.000 0.000 0.206 417 K C 2.051 178.556 176.600 -0.159 0.000 1.049 417 K CA 1.347 57.461 56.287 -0.288 0.000 0.933 417 K CB -0.577 31.667 32.500 -0.426 0.000 0.717 417 K HN 0.457 nan 8.250 nan 0.000 0.442 418 A N 1.649 124.390 122.820 -0.131 0.000 1.986 418 A HA -0.197 4.123 4.320 0.000 0.000 0.220 418 A C 1.853 179.398 177.584 -0.065 0.000 1.171 418 A CA 1.632 53.621 52.037 -0.079 0.000 0.640 418 A CB -0.334 18.629 19.000 -0.061 0.000 0.811 418 A HN 0.327 nan 8.150 nan 0.000 0.451 419 K N 0.350 120.707 120.400 -0.072 0.000 2.486 419 K HA -0.048 4.272 4.320 0.000 0.000 0.194 419 K C -0.073 176.493 176.600 -0.056 0.000 1.033 419 K CA 0.528 56.781 56.287 -0.056 0.000 1.004 419 K CB 0.007 32.476 32.500 -0.052 0.000 0.798 419 K HN 0.576 nan 8.250 nan 0.000 0.495 420 K N 1.170 121.530 120.400 -0.067 0.000 3.834 420 K HA -0.244 4.076 4.320 0.000 0.000 0.276 420 K C -1.235 175.327 176.600 -0.064 0.000 0.850 420 K CA 1.029 57.278 56.287 -0.063 0.000 0.704 420 K CB -1.926 30.543 32.500 -0.052 0.000 1.644 420 K HN 0.256 nan 8.250 nan 0.000 0.440 421 R N 1.035 121.500 120.500 -0.058 0.000 2.490 421 R HA 0.298 4.638 4.340 0.000 0.000 0.278 421 R C 0.574 176.842 176.300 -0.054 0.000 1.069 421 R CA -0.922 55.150 56.100 -0.047 0.000 1.080 421 R CB 0.688 30.976 30.300 -0.019 0.000 1.030 421 R HN 0.256 nan 8.270 nan 0.000 0.491 422 R N 0.979 121.429 120.500 -0.083 0.000 2.539 422 R HA 0.166 4.506 4.340 0.000 0.000 0.275 422 R C 0.270 176.595 176.300 0.041 0.000 1.077 422 R CA 0.085 56.122 56.100 -0.104 0.000 1.097 422 R CB 1.110 31.204 30.300 -0.344 0.000 1.018 422 R HN 0.810 nan 8.270 nan 0.000 0.483 423 T N -1.942 112.659 114.554 0.078 0.000 2.864 423 T HA 0.513 4.863 4.350 0.000 0.000 0.289 423 T C 0.091 174.900 174.700 0.181 0.000 1.082 423 T CA -0.892 61.286 62.100 0.130 0.000 1.009 423 T CB 1.243 70.174 68.868 0.105 0.000 1.234 423 T HN 0.181 nan 8.240 nan 0.000 0.526 424 I N 2.021 122.694 120.570 0.172 0.000 2.365 424 I HA 0.344 4.514 4.170 0.000 0.000 0.291 424 I C -0.100 176.150 176.117 0.221 0.000 1.004 424 I CA -0.307 61.100 61.300 0.178 0.000 1.311 424 I CB 1.131 39.159 38.000 0.047 0.000 1.401 424 I HN 0.799 nan 8.210 nan 0.000 0.491 425 D N 8.904 129.526 120.400 0.370 0.000 2.396 425 D HA 0.279 4.919 4.640 0.000 0.000 0.225 425 D C -1.792 174.695 176.300 0.312 0.000 1.121 425 D CA -2.160 52.011 54.000 0.284 0.000 0.853 425 D CB 1.836 42.780 40.800 0.240 0.000 1.043 425 D HN 0.151 nan 8.370 nan 0.000 0.500 426 P HA -0.120 nan 4.420 nan 0.000 0.217 426 P C 0.583 177.972 177.300 0.148 0.000 1.148 426 P CA 1.162 64.345 63.100 0.138 0.000 0.828 426 P CB 0.197 31.944 31.700 0.078 0.000 0.783 427 N N -1.069 117.707 118.700 0.127 0.000 2.453 427 N HA -0.076 4.664 4.740 0.000 0.000 0.183 427 N C 1.406 176.966 175.510 0.083 0.000 1.041 427 N CA 0.447 53.552 53.050 0.092 0.000 0.900 427 N CB -0.183 38.345 38.487 0.068 0.000 0.961 427 N HN 0.132 nan 8.380 nan 0.000 0.443 428 R N 0.164 120.724 120.500 0.100 0.000 2.317 428 R HA 0.124 4.464 4.340 0.000 0.000 0.208 428 R C -0.365 175.968 176.300 0.056 0.000 0.914 428 R CA -0.168 55.904 56.100 -0.047 0.000 1.060 428 R CB 0.183 30.271 30.300 -0.354 0.000 1.015 428 R HN 0.091 nan 8.270 nan 0.000 0.498 429 L N 2.284 123.667 121.223 0.267 0.000 2.295 429 L HA 0.225 4.565 4.340 0.000 0.000 0.288 429 L C -0.640 176.373 176.870 0.239 0.000 1.079 429 L CA -0.021 55.019 54.840 0.333 0.000 0.830 429 L CB 0.510 42.697 42.059 0.212 0.000 1.200 429 L HN -0.049 nan 8.230 nan 0.000 0.438 430 I N 5.972 126.685 120.570 0.238 0.000 2.310 430 I HA 0.286 4.456 4.170 0.000 0.000 0.287 430 I C -0.737 175.582 176.117 0.336 0.000 1.073 430 I CA -0.381 61.043 61.300 0.207 0.000 1.216 430 I CB -0.424 37.655 38.000 0.131 0.000 1.415 430 I HN 0.781 nan 8.210 nan 0.000 0.480 431 W N 7.282 128.625 121.300 0.072 0.000 3.419 431 W HA 0.434 5.094 4.660 0.000 0.000 0.298 431 W C -1.635 174.914 176.519 0.050 0.000 1.260 431 W CA -0.817 56.574 57.345 0.078 0.000 1.199 431 W CB 1.388 30.909 29.460 0.101 0.000 1.349 431 W HN 0.278 nan 8.180 nan 0.000 0.557 432 K N 6.061 126.074 120.400 -0.645 0.000 2.397 432 K HA 0.499 4.819 4.320 0.000 0.000 0.253 432 K C -2.373 173.493 176.600 -1.223 0.000 0.932 432 K CA -1.839 54.046 56.287 -0.670 0.000 0.795 432 K CB 2.150 34.453 32.500 -0.328 0.000 1.159 432 K HN 0.183 nan 8.250 nan 0.000 0.424 433 P HA 0.150 nan 4.420 nan 0.000 0.272 433 P C -2.363 174.691 177.300 -0.411 0.000 1.223 433 P CA -0.833 61.751 63.100 -0.862 0.000 0.784 433 P CB -0.212 31.250 31.700 -0.398 0.000 0.923 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 434 P CB 0.000 31.693 31.700 -0.011 0.000 0.726