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 2fib_1_A DATA FIRST_RESID 143 DATA SEQUENCE VQIHDITGKD cQDIANKGAK QSGLYFIKPL KANQQFLVYc EIDGSGNGWT DATA SEQUENCE VFQKRLDGSV DFKKNWIQYK EGFGHLSPTG TTEFWLGNEK IHLISTQSAI DATA SEQUENCE PYALRVELED WNGRTSTADY AMFKVGPEAD KYRLTYAYFA GGDAGDAFDG DATA SEQUENCE FDFGDDPSDK FFTSHNGMQF STWDNDNDKF EGNcAEQDGS GWWMNKcHAG DATA SEQUENCE HLNGVYYQGG TYSKASTPNG YDNGIIWATW KTRWYSMKKT TMKIIPFNRL 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 143 V HA 0.000 nan 4.120 nan 0.000 0.244 143 V C 0.000 176.080 176.094 -0.024 0.000 1.182 143 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 143 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 144 Q N 3.302 123.082 119.800 -0.032 0.000 3.782 144 Q HA 0.383 4.730 4.340 0.011 0.000 0.173 144 Q C -1.872 174.094 176.000 -0.057 0.000 0.841 144 Q CA -0.349 55.419 55.803 -0.058 0.000 0.810 144 Q CB 0.816 29.514 28.738 -0.067 0.000 1.481 144 Q HN 0.712 nan 8.270 nan 0.000 0.465 145 I N 1.786 122.323 120.570 -0.055 0.000 2.472 145 I HA 0.282 4.459 4.170 0.011 0.000 0.290 145 I C 0.603 176.689 176.117 -0.050 0.000 1.016 145 I CA -0.260 61.002 61.300 -0.063 0.000 1.348 145 I CB 0.640 38.590 38.000 -0.084 0.000 1.417 145 I HN 0.335 nan 8.210 nan 0.000 0.521 146 H N 3.815 122.660 119.070 -0.374 0.000 2.505 146 H HA 0.117 4.679 4.556 0.011 0.000 0.351 146 H C 0.107 175.396 175.328 -0.066 0.000 1.151 146 H CA -0.587 55.255 56.048 -0.344 0.000 1.339 146 H CB 1.492 30.753 29.762 -0.835 0.000 1.483 146 H HN 0.645 nan 8.280 nan 0.000 0.558 147 D N 1.746 122.211 120.400 0.108 0.000 2.097 147 D HA -0.062 4.585 4.640 0.011 0.000 0.195 147 D C 0.780 177.179 176.300 0.166 0.000 0.989 147 D CA 0.834 54.906 54.000 0.121 0.000 0.827 147 D CB 0.192 41.029 40.800 0.062 0.000 0.966 147 D HN 0.429 nan 8.370 nan 0.000 0.456 148 I N 0.939 121.638 120.570 0.215 0.000 2.741 148 I HA -0.099 4.078 4.170 0.011 0.000 0.288 148 I C 1.012 177.267 176.117 0.229 0.000 1.192 148 I CA 0.622 62.040 61.300 0.196 0.000 1.426 148 I CB 0.552 38.672 38.000 0.201 0.000 1.367 148 I HN -0.119 nan 8.210 nan 0.000 0.563 149 T N 3.846 118.474 114.554 0.124 0.000 2.910 149 T HA 0.877 5.233 4.350 0.011 0.000 0.287 149 T C -0.252 174.463 174.700 0.024 0.000 1.050 149 T CA -0.093 62.067 62.100 0.100 0.000 1.011 149 T CB 1.891 70.802 68.868 0.073 0.000 1.195 149 T HN 0.891 nan 8.240 nan 0.000 0.540 150 G N 0.464 109.260 108.800 -0.007 0.000 2.428 150 G HA2 0.325 4.292 3.960 0.011 0.000 0.304 150 G HA3 0.325 4.292 3.960 0.011 0.000 0.304 150 G C 0.014 174.884 174.900 -0.050 0.000 1.303 150 G CA 0.016 45.096 45.100 -0.034 0.000 0.825 150 G HN 0.818 nan 8.290 nan 0.000 0.484 151 K N -0.906 119.471 120.400 -0.039 0.000 2.155 151 K HA 0.224 4.550 4.320 0.011 0.000 0.203 151 K C 0.414 177.003 176.600 -0.018 0.000 1.052 151 K CA 1.735 58.005 56.287 -0.029 0.000 0.948 151 K CB -0.086 32.416 32.500 0.003 0.000 0.728 151 K HN 0.606 nan 8.250 nan 0.000 0.448 152 D N -2.039 118.356 120.400 -0.009 0.000 2.851 152 D HA 0.124 4.770 4.640 0.011 0.000 0.339 152 D C -0.003 176.273 176.300 -0.041 0.000 1.347 152 D CA -0.808 53.199 54.000 0.011 0.000 0.888 152 D CB 0.287 41.158 40.800 0.118 0.000 1.431 152 D HN -0.095 nan 8.370 nan 0.000 0.509 153 c N -0.822 117.752 118.600 -0.043 0.000 2.456 153 c HA 0.018 4.594 4.570 0.011 0.000 0.279 153 c C 2.148 176.143 174.090 -0.158 0.000 1.427 153 c CA 0.864 57.110 56.329 -0.137 0.000 1.778 153 c CB -1.023 41.428 42.510 -0.100 0.000 1.842 153 c HN 0.576 nan 8.230 nan 0.000 0.531 154 Q N 1.484 121.221 119.800 -0.105 0.000 2.137 154 Q HA -0.086 4.260 4.340 0.011 0.000 0.198 154 Q C 1.722 177.649 176.000 -0.122 0.000 0.960 154 Q CA 1.689 57.410 55.803 -0.136 0.000 0.847 154 Q CB -0.492 28.167 28.738 -0.132 0.000 0.915 154 Q HN 0.542 nan 8.270 nan 0.000 0.448 155 D N -0.334 120.011 120.400 -0.092 0.000 2.117 155 D HA -0.116 4.530 4.640 0.011 0.000 0.197 155 D C 1.753 177.995 176.300 -0.098 0.000 0.987 155 D CA 1.018 54.971 54.000 -0.079 0.000 0.829 155 D CB -0.101 40.666 40.800 -0.054 0.000 0.961 155 D HN 0.376 nan 8.370 nan 0.000 0.460 156 I N 0.388 120.873 120.570 -0.140 0.000 2.163 156 I HA -0.279 3.897 4.170 0.011 0.000 0.243 156 I C 2.391 178.391 176.117 -0.195 0.000 1.085 156 I CA 1.200 62.382 61.300 -0.198 0.000 1.347 156 I CB -0.230 37.538 38.000 -0.386 0.000 1.044 156 I HN 0.005 nan 8.210 nan 0.000 0.408 157 A N 0.602 123.302 122.820 -0.201 0.000 1.969 157 A HA -0.180 4.147 4.320 0.011 0.000 0.218 157 A C 1.966 179.487 177.584 -0.104 0.000 1.169 157 A CA 1.572 53.515 52.037 -0.156 0.000 0.635 157 A CB -0.575 18.331 19.000 -0.156 0.000 0.810 157 A HN 0.403 nan 8.150 nan 0.000 0.445 158 N N 0.354 118.995 118.700 -0.099 0.000 2.223 158 N HA -0.102 4.644 4.740 0.011 0.000 0.185 158 N C 1.111 176.588 175.510 -0.054 0.000 1.016 158 N CA 1.201 54.206 53.050 -0.075 0.000 0.863 158 N CB -0.260 38.183 38.487 -0.074 0.000 0.983 158 N HN 0.569 nan 8.380 nan 0.000 0.429 159 K N -0.332 120.037 120.400 -0.051 0.000 2.505 159 K HA 0.187 4.513 4.320 0.011 0.000 0.192 159 K C 0.798 177.389 176.600 -0.015 0.000 1.025 159 K CA 0.402 56.672 56.287 -0.028 0.000 1.086 159 K CB 0.382 32.870 32.500 -0.019 0.000 0.840 159 K HN 0.226 nan 8.250 nan 0.000 0.514 160 G N 0.879 109.665 108.800 -0.024 0.000 2.218 160 G HA2 -0.265 3.701 3.960 0.011 0.000 0.216 160 G HA3 -0.265 3.701 3.960 0.011 0.000 0.216 160 G C 0.261 175.167 174.900 0.010 0.000 0.994 160 G CA -0.189 44.908 45.100 -0.006 0.000 0.637 160 G HN 0.434 nan 8.290 nan 0.000 0.505 161 A N 0.315 123.138 122.820 0.006 0.000 2.520 161 A HA 0.596 4.922 4.320 0.011 0.000 0.245 161 A C 1.055 178.644 177.584 0.009 0.000 1.072 161 A CA 1.298 53.365 52.037 0.049 0.000 0.761 161 A CB 0.182 19.178 19.000 -0.006 0.000 1.004 161 A HN 0.456 nan 8.150 nan 0.000 0.499 162 K N 0.901 121.335 120.400 0.057 0.000 2.438 162 K HA 0.106 4.432 4.320 0.011 0.000 0.206 162 K C -0.359 176.269 176.600 0.046 0.000 1.081 162 K CA -0.072 56.233 56.287 0.030 0.000 1.053 162 K CB 0.583 33.101 32.500 0.029 0.000 0.908 162 K HN 0.696 nan 8.250 nan 0.000 0.556 163 Q N 0.898 120.754 119.800 0.093 0.000 2.282 163 Q HA 0.318 4.665 4.340 0.011 0.000 0.260 163 Q C -0.450 175.566 176.000 0.026 0.000 0.964 163 Q CA -0.302 55.556 55.803 0.091 0.000 0.880 163 Q CB 2.016 30.874 28.738 0.200 0.000 1.286 163 Q HN -0.097 nan 8.270 nan 0.000 0.445 164 S N 0.488 116.179 115.700 -0.014 0.000 2.565 164 S HA 0.772 5.248 4.470 0.011 0.000 0.276 164 S C 0.355 174.836 174.600 -0.198 0.000 1.326 164 S CA 0.282 58.403 58.200 -0.132 0.000 1.045 164 S CB 0.877 64.039 63.200 -0.063 0.000 0.918 164 S HN 0.811 nan 8.310 nan 0.000 0.505 165 G N 1.108 109.646 108.800 -0.437 0.000 2.344 165 G HA2 0.241 4.208 3.960 0.011 0.000 0.282 165 G HA3 0.241 4.208 3.960 0.011 0.000 0.282 165 G C -1.875 172.849 174.900 -0.293 0.000 1.281 165 G CA -1.089 43.822 45.100 -0.315 0.000 0.877 165 G HN 0.593 nan 8.290 nan 0.000 0.494 166 L N 0.926 122.039 121.223 -0.185 0.000 2.281 166 L HA 0.589 4.935 4.340 0.011 0.000 0.285 166 L C -0.762 175.913 176.870 -0.326 0.000 1.074 166 L CA -0.374 54.378 54.840 -0.148 0.000 0.817 166 L CB 0.504 42.500 42.059 -0.105 0.000 1.168 166 L HN 0.494 nan 8.230 nan 0.000 0.434 167 Y N 1.984 122.175 120.300 -0.182 0.000 2.605 167 Y HA 0.494 5.050 4.550 0.011 0.000 0.343 167 Y C -0.388 175.415 175.900 -0.161 0.000 1.036 167 Y CA -0.682 57.351 58.100 -0.111 0.000 1.065 167 Y CB 1.890 40.288 38.460 -0.103 0.000 1.288 167 Y HN 0.222 nan 8.280 nan 0.000 0.481 168 F N 2.856 122.881 119.950 0.125 0.000 2.421 168 F HA 0.652 5.186 4.527 0.011 0.000 0.337 168 F C 0.034 175.809 175.800 -0.042 0.000 1.105 168 F CA -0.876 57.137 58.000 0.021 0.000 1.049 168 F CB 1.201 40.203 39.000 0.003 0.000 1.139 168 F HN 0.264 nan 8.300 nan 0.000 0.479 169 I N 0.158 120.733 120.570 0.009 0.000 2.969 169 I HA 0.593 4.770 4.170 0.011 0.000 0.307 169 I C -1.424 174.443 176.117 -0.417 0.000 1.149 169 I CA -0.962 60.236 61.300 -0.170 0.000 1.008 169 I CB 2.558 40.450 38.000 -0.180 0.000 1.232 169 I HN 0.488 nan 8.210 nan 0.000 0.435 170 K N 5.050 125.262 120.400 -0.313 0.000 2.756 170 K HA 0.460 4.786 4.320 0.011 0.000 0.218 170 K C -2.768 173.721 176.600 -0.186 0.000 1.057 170 K CA -1.567 54.534 56.287 -0.311 0.000 1.056 170 K CB 1.458 33.865 32.500 -0.155 0.000 1.235 170 K HN 0.464 nan 8.250 nan 0.000 0.547 171 P HA -0.105 nan 4.420 nan 0.000 0.269 171 P C 1.251 178.538 177.300 -0.021 0.000 1.211 171 P CA -0.205 62.863 63.100 -0.054 0.000 0.781 171 P CB 0.905 32.607 31.700 0.004 0.000 0.877 172 L N 0.702 121.922 121.223 -0.006 0.000 2.082 172 L HA -0.266 4.081 4.340 0.011 0.000 0.223 172 L C 1.703 178.575 176.870 0.005 0.000 1.086 172 L CA 2.007 56.847 54.840 -0.000 0.000 0.793 172 L CB -0.233 41.830 42.059 0.007 0.000 0.896 172 L HN 0.399 nan 8.230 nan 0.000 0.441 173 K N -0.421 119.984 120.400 0.008 0.000 2.397 173 K HA 0.274 4.601 4.320 0.011 0.000 0.202 173 K C 0.062 176.692 176.600 0.051 0.000 1.022 173 K CA 0.305 56.606 56.287 0.022 0.000 1.141 173 K CB 0.434 32.943 32.500 0.014 0.000 0.857 173 K HN 0.237 nan 8.250 nan 0.000 0.514 174 A N 1.436 124.295 122.820 0.066 0.000 2.409 174 A HA 0.163 4.489 4.320 0.011 0.000 0.267 174 A C 0.633 178.265 177.584 0.081 0.000 1.127 174 A CA -0.349 51.763 52.037 0.124 0.000 0.795 174 A CB 0.116 19.217 19.000 0.168 0.000 1.061 174 A HN 0.221 nan 8.150 nan 0.000 0.502 175 N N 0.624 119.380 118.700 0.093 0.000 2.188 175 N HA 0.006 4.752 4.740 0.011 0.000 0.184 175 N C 0.411 175.958 175.510 0.062 0.000 1.018 175 N CA 1.159 54.248 53.050 0.065 0.000 0.858 175 N CB -0.022 38.504 38.487 0.066 0.000 0.989 175 N HN 0.685 nan 8.380 nan 0.000 0.426 176 Q N -0.014 119.847 119.800 0.102 0.000 2.379 176 Q HA 0.281 4.628 4.340 0.011 0.000 0.278 176 Q C -1.396 174.685 176.000 0.134 0.000 1.068 176 Q CA -0.700 55.160 55.803 0.094 0.000 0.816 176 Q CB 1.509 30.306 28.738 0.098 0.000 1.387 176 Q HN 0.245 nan 8.270 nan 0.000 0.413 177 Q N 1.458 121.284 119.800 0.044 0.000 2.524 177 Q HA 0.505 4.851 4.340 0.011 0.000 0.246 177 Q C -0.531 175.626 176.000 0.261 0.000 1.063 177 Q CA 0.027 55.829 55.803 -0.001 0.000 0.945 177 Q CB 0.237 28.965 28.738 -0.017 0.000 1.292 177 Q HN 0.483 nan 8.270 nan 0.000 0.518 178 F N -2.782 117.343 119.950 0.291 0.000 2.654 178 F HA 0.451 4.985 4.527 0.011 0.000 0.308 178 F C -1.433 174.404 175.800 0.063 0.000 1.108 178 F CA -1.712 56.411 58.000 0.207 0.000 0.957 178 F CB 0.703 39.748 39.000 0.076 0.000 1.309 178 F HN 0.331 nan 8.300 nan 0.000 0.446 179 L N 3.647 124.917 121.223 0.079 0.000 2.416 179 L HA 0.665 5.011 4.340 0.011 0.000 0.272 179 L C -0.034 176.842 176.870 0.010 0.000 1.161 179 L CA -0.154 54.549 54.840 -0.227 0.000 0.845 179 L CB 1.112 42.985 42.059 -0.311 0.000 1.119 179 L HN 0.823 nan 8.230 nan 0.000 0.464 180 V N 2.832 122.738 119.914 -0.013 0.000 3.181 180 V HA 0.489 4.615 4.120 0.011 0.000 0.308 180 V C -1.459 174.669 176.094 0.057 0.000 1.214 180 V CA -1.128 61.210 62.300 0.062 0.000 1.053 180 V CB 1.982 33.891 31.823 0.145 0.000 1.069 180 V HN 0.606 nan 8.190 nan 0.000 0.441 181 Y N 1.273 121.556 120.300 -0.028 0.000 2.331 181 Y HA 0.746 5.303 4.550 0.011 0.000 0.338 181 Y C -0.167 175.785 175.900 0.087 0.000 0.976 181 Y CA -0.627 57.476 58.100 0.006 0.000 1.137 181 Y CB 1.146 39.584 38.460 -0.036 0.000 1.172 181 Y HN 0.981 nan 8.280 nan 0.000 0.478 182 c N 5.588 123.957 118.600 -0.385 0.000 2.341 182 c HA 0.350 4.927 4.570 0.011 0.000 0.338 182 c C -0.065 173.767 174.090 -0.430 0.000 1.257 182 c CA -0.782 55.381 56.329 -0.277 0.000 1.883 182 c CB 0.580 42.888 42.510 -0.337 0.000 2.334 182 c HN 0.828 nan 8.230 nan 0.000 0.524 183 E N 2.483 122.629 120.200 -0.090 0.000 2.063 183 E HA 0.469 4.825 4.350 0.011 0.000 0.265 183 E C -1.090 175.563 176.600 0.089 0.000 0.919 183 E CA -0.121 56.295 56.400 0.027 0.000 0.756 183 E CB 0.484 30.280 29.700 0.160 0.000 1.120 183 E HN 0.613 nan 8.360 nan 0.000 0.414 184 I N 4.966 125.537 120.570 0.001 0.000 2.330 184 I HA 0.153 4.329 4.170 0.011 0.000 0.286 184 I C -0.006 176.135 176.117 0.039 0.000 1.025 184 I CA -0.865 60.437 61.300 0.003 0.000 1.197 184 I CB 0.888 38.838 38.000 -0.083 0.000 1.358 184 I HN 0.517 nan 8.210 nan 0.000 0.467 185 D N 4.295 124.743 120.400 0.080 0.000 2.451 185 D HA 0.202 4.848 4.640 0.011 0.000 0.259 185 D C 1.435 177.752 176.300 0.029 0.000 1.201 185 D CA -0.537 53.502 54.000 0.065 0.000 1.028 185 D CB 0.755 41.617 40.800 0.104 0.000 1.095 185 D HN 0.450 nan 8.370 nan 0.000 0.539 186 G N -1.051 107.763 108.800 0.023 0.000 2.432 186 G HA2 -0.216 3.750 3.960 0.011 0.000 0.219 186 G HA3 -0.216 3.750 3.960 0.011 0.000 0.219 186 G C 1.209 176.108 174.900 -0.002 0.000 1.135 186 G CA 0.503 45.608 45.100 0.009 0.000 0.767 186 G HN 0.444 nan 8.290 nan 0.000 0.550 187 S N 0.251 115.950 115.700 -0.002 0.000 2.720 187 S HA 0.325 4.802 4.470 0.011 0.000 0.222 187 S C 1.829 176.405 174.600 -0.039 0.000 0.958 187 S CA 0.828 59.017 58.200 -0.019 0.000 0.943 187 S CB -0.216 62.974 63.200 -0.016 0.000 0.779 187 S HN 1.161 nan 8.310 nan 0.000 0.526 188 G N 1.801 110.577 108.800 -0.040 0.000 2.176 188 G HA2 -0.238 3.729 3.960 0.011 0.000 0.253 188 G HA3 -0.238 3.729 3.960 0.011 0.000 0.253 188 G C -0.158 174.681 174.900 -0.101 0.000 0.979 188 G CA -0.440 44.620 45.100 -0.066 0.000 0.641 188 G HN 0.480 nan 8.290 nan 0.000 0.530 189 N N 1.234 119.877 118.700 -0.096 0.000 2.475 189 N HA 0.483 5.229 4.740 0.011 0.000 0.267 189 N C 0.466 175.882 175.510 -0.157 0.000 1.169 189 N CA 1.008 53.945 53.050 -0.188 0.000 0.947 189 N CB 1.323 39.719 38.487 -0.152 0.000 1.061 189 N HN 0.614 nan 8.380 nan 0.000 0.466 190 G N 1.829 110.475 108.800 -0.257 0.000 2.744 190 G HA2 0.389 4.355 3.960 0.011 0.000 0.309 190 G HA3 0.389 4.355 3.960 0.011 0.000 0.309 190 G C -1.085 173.726 174.900 -0.148 0.000 1.328 190 G CA -0.615 44.390 45.100 -0.159 0.000 1.034 190 G HN 0.421 nan 8.290 nan 0.000 0.518 191 W N 1.730 123.000 121.300 -0.051 0.000 2.351 191 W HA 0.440 5.106 4.660 0.011 0.000 0.311 191 W C 0.466 176.991 176.519 0.011 0.000 1.168 191 W CA -0.527 56.815 57.345 -0.004 0.000 1.200 191 W CB 1.391 30.847 29.460 -0.006 0.000 1.221 191 W HN 0.245 nan 8.180 nan 0.000 0.519 192 T N 3.436 118.159 114.554 0.281 0.000 2.723 192 T HA 0.270 4.626 4.350 0.011 0.000 0.297 192 T C -0.019 174.853 174.700 0.286 0.000 0.925 192 T CA -0.502 61.734 62.100 0.227 0.000 1.030 192 T CB 0.160 69.139 68.868 0.185 0.000 0.905 192 T HN 0.094 nan 8.240 nan 0.000 0.502 193 V N 5.858 125.949 119.914 0.295 0.000 2.461 193 V HA 0.246 4.372 4.120 0.011 0.000 0.275 193 V C 0.650 176.950 176.094 0.344 0.000 1.047 193 V CA -0.262 62.192 62.300 0.257 0.000 0.955 193 V CB 0.207 32.243 31.823 0.355 0.000 0.988 193 V HN 0.964 nan 8.190 nan 0.000 0.471 194 F N 1.501 121.482 119.950 0.052 0.000 2.706 194 F HA 0.501 5.034 4.527 0.010 0.000 0.308 194 F C 0.409 175.975 175.800 -0.390 0.000 1.095 194 F CA -0.113 57.833 58.000 -0.089 0.000 1.244 194 F CB 0.386 39.249 39.000 -0.228 0.000 1.063 194 F HN 0.439 nan 8.300 nan 0.000 0.582 195 Q N 1.923 121.376 119.800 -0.577 0.000 2.320 195 Q HA 0.435 4.781 4.340 0.011 0.000 0.272 195 Q C -2.013 173.609 176.000 -0.629 0.000 1.023 195 Q CA -0.511 54.970 55.803 -0.537 0.000 0.855 195 Q CB 2.789 31.504 28.738 -0.039 0.000 1.367 195 Q HN 0.334 nan 8.270 nan 0.000 0.406 196 K N 2.348 122.348 120.400 -0.668 0.000 2.553 196 K HA 0.509 4.835 4.320 0.011 0.000 0.250 196 K C -1.579 174.896 176.600 -0.208 0.000 0.953 196 K CA -0.455 55.577 56.287 -0.424 0.000 0.800 196 K CB 1.191 33.432 32.500 -0.432 0.000 1.243 196 K HN 0.424 nan 8.250 nan 0.000 0.435 197 R N 4.124 124.525 120.500 -0.164 0.000 2.599 197 R HA 0.507 4.854 4.340 0.011 0.000 0.295 197 R C -0.264 176.003 176.300 -0.055 0.000 0.963 197 R CA -0.726 55.309 56.100 -0.109 0.000 0.883 197 R CB 1.200 31.417 30.300 -0.138 0.000 1.171 197 R HN 0.685 nan 8.270 nan 0.000 0.450 198 L N -1.296 119.901 121.223 -0.044 0.000 4.117 198 L HA 0.365 4.711 4.340 0.011 0.000 0.403 198 L C 0.355 177.161 176.870 -0.107 0.000 1.051 198 L CA 0.228 55.037 54.840 -0.051 0.000 1.521 198 L CB 0.103 42.119 42.059 -0.071 0.000 1.894 198 L HN 0.524 nan 8.230 nan 0.000 0.632 199 D N -0.686 119.521 120.400 -0.322 0.000 2.475 199 D HA 0.299 4.946 4.640 0.011 0.000 0.306 199 D C 1.345 177.181 176.300 -0.773 0.000 1.304 199 D CA 0.567 54.304 54.000 -0.439 0.000 0.862 199 D CB 0.164 40.863 40.800 -0.169 0.000 1.306 199 D HN 0.433 nan 8.370 nan 0.000 0.494 200 G N 0.781 108.995 108.800 -0.977 0.000 2.141 200 G HA2 -0.340 3.627 3.960 0.011 0.000 0.242 200 G HA3 -0.340 3.627 3.960 0.011 0.000 0.242 200 G C 1.143 175.932 174.900 -0.185 0.000 0.982 200 G CA 0.862 45.582 45.100 -0.633 0.000 0.662 200 G HN 0.804 nan 8.290 nan 0.000 0.527 201 S N -1.658 113.980 115.700 -0.103 0.000 2.474 201 S HA 0.363 4.840 4.470 0.011 0.000 0.235 201 S C 0.828 175.489 174.600 0.101 0.000 0.997 201 S CA 1.060 59.267 58.200 0.012 0.000 0.949 201 S CB 0.521 63.737 63.200 0.027 0.000 0.766 201 S HN 1.039 nan 8.310 nan 0.000 0.517 202 V N 2.087 122.096 119.914 0.159 0.000 2.588 202 V HA 0.423 4.549 4.120 0.011 0.000 0.304 202 V C -0.893 175.332 176.094 0.219 0.000 1.042 202 V CA -1.065 61.343 62.300 0.180 0.000 0.877 202 V CB 1.767 33.725 31.823 0.225 0.000 0.996 202 V HN 0.164 nan 8.190 nan 0.000 0.425 203 D N 2.421 122.864 120.400 0.071 0.000 2.317 203 D HA 0.253 4.899 4.640 0.011 0.000 0.252 203 D C 0.266 176.574 176.300 0.013 0.000 1.174 203 D CA -0.029 54.011 54.000 0.067 0.000 0.866 203 D CB 0.820 41.603 40.800 -0.028 0.000 1.127 203 D HN 0.360 nan 8.370 nan 0.000 0.467 204 F N 2.159 122.104 119.950 -0.009 0.000 2.811 204 F HA 0.113 4.647 4.527 0.011 0.000 0.301 204 F C 1.645 177.470 175.800 0.041 0.000 1.151 204 F CA 0.129 58.153 58.000 0.039 0.000 1.412 204 F CB -0.007 39.092 39.000 0.166 0.000 1.113 204 F HN 0.235 nan 8.300 nan 0.000 0.579 205 K N 2.247 122.710 120.400 0.106 0.000 2.111 205 K HA 0.083 4.409 4.320 0.011 0.000 0.249 205 K C -0.188 176.472 176.600 0.100 0.000 1.157 205 K CA 0.112 56.492 56.287 0.155 0.000 1.048 205 K CB -0.205 32.339 32.500 0.073 0.000 1.498 205 K HN -0.000 nan 8.250 nan 0.000 0.344 206 K N 1.725 122.180 120.400 0.092 0.000 2.238 206 K HA 0.190 4.516 4.320 0.011 0.000 0.239 206 K C 0.065 176.822 176.600 0.262 0.000 0.987 206 K CA -0.886 55.359 56.287 -0.071 0.000 0.857 206 K CB 1.241 33.218 32.500 -0.872 0.000 1.154 206 K HN 0.544 nan 8.250 nan 0.000 0.439 207 N N -0.873 117.923 118.700 0.159 0.000 2.366 207 N HA 0.006 4.753 4.740 0.011 0.000 0.277 207 N C 1.012 176.606 175.510 0.139 0.000 1.275 207 N CA -0.471 52.573 53.050 -0.010 0.000 0.964 207 N CB 0.242 38.700 38.487 -0.047 0.000 1.167 207 N HN 0.681 nan 8.380 nan 0.000 0.568 208 W N 0.240 121.488 121.300 -0.087 0.000 2.317 208 W HA -0.144 4.522 4.660 0.010 0.000 0.318 208 W C 1.432 178.022 176.519 0.118 0.000 1.227 208 W CA 1.291 58.667 57.345 0.052 0.000 1.269 208 W CB -0.235 29.214 29.460 -0.017 0.000 1.155 208 W HN 0.471 nan 8.180 nan 0.000 0.484 209 I N 0.706 121.407 120.570 0.219 0.000 2.286 209 I HA -0.360 3.817 4.170 0.011 0.000 0.248 209 I C 2.504 178.653 176.117 0.053 0.000 1.115 209 I CA 1.454 62.829 61.300 0.125 0.000 1.392 209 I CB -0.661 37.421 38.000 0.136 0.000 1.065 209 I HN 0.130 nan 8.210 nan 0.000 0.418 210 Q N -0.345 119.487 119.800 0.054 0.000 2.123 210 Q HA -0.190 4.157 4.340 0.011 0.000 0.199 210 Q C 2.069 178.142 176.000 0.122 0.000 0.966 210 Q CA 1.472 57.293 55.803 0.030 0.000 0.845 210 Q CB -0.151 28.517 28.738 -0.117 0.000 0.907 210 Q HN 0.491 nan 8.270 nan 0.000 0.439 211 Y N 1.169 121.509 120.300 0.067 0.000 2.395 211 Y HA -0.114 4.443 4.550 0.011 0.000 0.293 211 Y C 2.366 178.173 175.900 -0.156 0.000 1.123 211 Y CA 1.044 59.179 58.100 0.057 0.000 1.227 211 Y CB 0.139 38.593 38.460 -0.010 0.000 1.012 211 Y HN 0.000 nan 8.280 nan 0.000 0.552 212 K N 0.624 120.921 120.400 -0.172 0.000 2.025 212 K HA -0.163 4.163 4.320 0.011 0.000 0.207 212 K C 1.467 177.966 176.600 -0.168 0.000 1.049 212 K CA 1.894 57.995 56.287 -0.310 0.000 0.933 212 K CB -0.057 32.317 32.500 -0.210 0.000 0.714 212 K HN 0.330 nan 8.250 nan 0.000 0.438 213 E N -0.188 119.975 120.200 -0.063 0.000 2.318 213 E HA 0.104 4.461 4.350 0.011 0.000 0.193 213 E C 0.409 176.970 176.600 -0.065 0.000 0.998 213 E CA 0.434 56.798 56.400 -0.059 0.000 0.859 213 E CB 0.496 30.186 29.700 -0.016 0.000 0.812 213 E HN 0.497 nan 8.360 nan 0.000 0.492 214 G N 1.350 110.156 108.800 0.010 0.000 2.617 214 G HA2 0.036 4.003 3.960 0.011 0.000 0.686 214 G HA3 0.036 4.003 3.960 0.011 0.000 0.686 214 G C -0.796 174.129 174.900 0.042 0.000 1.214 214 G CA -0.543 44.534 45.100 -0.038 0.000 0.796 214 G HN 0.176 nan 8.290 nan 0.000 0.654 215 F N -0.966 118.940 119.950 -0.073 0.000 2.711 215 F HA 0.936 5.469 4.527 0.010 0.000 0.313 215 F C 0.744 176.446 175.800 -0.163 0.000 1.141 215 F CA -0.192 57.702 58.000 -0.178 0.000 0.941 215 F CB 1.113 39.932 39.000 -0.302 0.000 1.349 215 F HN 2.507 nan 8.300 nan 0.000 0.464 216 G N 0.528 109.303 108.800 -0.042 0.000 2.627 216 G HA2 0.148 4.114 3.960 0.011 0.000 0.214 216 G HA3 0.148 4.114 3.960 0.011 0.000 0.214 216 G C -1.914 172.742 174.900 -0.406 0.000 1.331 216 G CA -0.496 44.454 45.100 -0.251 0.000 0.891 216 G HN 1.470 nan 8.290 nan 0.000 0.539 217 H N -1.037 118.094 119.070 0.103 0.000 2.679 217 H HA 0.614 5.177 4.556 0.011 0.000 0.360 217 H C -0.398 174.866 175.328 -0.107 0.000 1.105 217 H CA -0.860 55.187 56.048 -0.002 0.000 1.196 217 H CB 1.750 31.515 29.762 0.005 0.000 1.636 217 H HN 0.486 nan 8.280 nan 0.000 0.531 218 L N 2.514 123.665 121.223 -0.119 0.000 2.312 218 L HA 0.298 4.645 4.340 0.011 0.000 0.281 218 L C 0.310 177.107 176.870 -0.123 0.000 1.070 218 L CA -0.445 54.210 54.840 -0.309 0.000 0.805 218 L CB 1.347 43.196 42.059 -0.350 0.000 1.174 218 L HN 0.666 nan 8.230 nan 0.000 0.434 219 S N 1.916 117.546 115.700 -0.117 0.000 2.538 219 S HA 0.498 4.975 4.470 0.011 0.000 0.288 219 S C -2.081 172.540 174.600 0.035 0.000 1.108 219 S CA -1.326 56.848 58.200 -0.043 0.000 0.971 219 S CB 2.088 65.260 63.200 -0.047 0.000 1.041 219 S HN 0.376 nan 8.310 nan 0.000 0.483 220 P HA -0.127 nan 4.420 nan 0.000 0.218 220 P C 1.388 178.817 177.300 0.215 0.000 1.148 220 P CA 1.614 64.803 63.100 0.149 0.000 0.822 220 P CB -0.540 31.207 31.700 0.079 0.000 0.784 221 T N -4.963 109.658 114.554 0.111 0.000 3.113 221 T HA 0.272 4.629 4.350 0.011 0.000 0.256 221 T C 1.448 176.175 174.700 0.045 0.000 1.131 221 T CA 0.505 62.661 62.100 0.094 0.000 1.074 221 T CB -1.080 67.808 68.868 0.034 0.000 0.944 221 T HN 0.255 nan 8.240 nan 0.000 0.516 222 G N 1.983 110.708 108.800 -0.125 0.000 2.246 222 G HA2 -0.248 3.719 3.960 0.011 0.000 0.273 222 G HA3 -0.248 3.719 3.960 0.011 0.000 0.273 222 G C 0.439 175.204 174.900 -0.225 0.000 1.055 222 G CA 0.477 45.269 45.100 -0.514 0.000 0.851 222 G HN 1.113 nan 8.290 nan 0.000 0.500 223 T N -2.547 111.936 114.554 -0.118 0.000 3.296 223 T HA 0.559 4.916 4.350 0.011 0.000 0.285 223 T C 0.548 175.232 174.700 -0.027 0.000 1.014 223 T CA 0.715 62.778 62.100 -0.062 0.000 0.920 223 T CB 0.662 69.504 68.868 -0.043 0.000 1.143 223 T HN 1.257 nan 8.240 nan 0.000 0.522 224 T N -1.387 113.176 114.554 0.016 0.000 2.916 224 T HA 0.646 5.002 4.350 0.011 0.000 0.292 224 T C -0.859 173.981 174.700 0.235 0.000 1.055 224 T CA -0.935 61.230 62.100 0.108 0.000 1.009 224 T CB 2.296 71.233 68.868 0.116 0.000 1.118 224 T HN 0.230 nan 8.240 nan 0.000 0.497 225 E N 0.771 121.136 120.200 0.274 0.000 2.231 225 E HA 0.652 5.008 4.350 0.011 0.000 0.277 225 E C -0.971 175.872 176.600 0.406 0.000 0.999 225 E CA -0.722 55.842 56.400 0.274 0.000 0.827 225 E CB 1.289 31.157 29.700 0.280 0.000 1.101 225 E HN 0.673 nan 8.360 nan 0.000 0.393 226 F N -0.941 119.122 119.950 0.187 0.000 2.807 226 F HA 0.487 5.021 4.527 0.012 0.000 0.316 226 F C -2.063 173.738 175.800 0.002 0.000 1.162 226 F CA -1.270 56.727 58.000 -0.005 0.000 0.910 226 F CB 1.192 40.152 39.000 -0.067 0.000 1.314 226 F HN 0.520 nan 8.300 nan 0.000 0.454 227 W N 4.897 125.896 121.300 -0.502 0.000 2.587 227 W HA 0.379 5.046 4.660 0.011 0.000 0.324 227 W C -0.241 176.140 176.519 -0.229 0.000 1.008 227 W CA -0.915 56.129 57.345 -0.501 0.000 1.265 227 W CB 2.054 30.851 29.460 -1.104 0.000 1.328 227 W HN 0.874 nan 8.180 nan 0.000 0.432 228 L N 5.308 126.351 121.223 -0.301 0.000 2.043 228 L HA 0.075 4.422 4.340 0.011 0.000 0.212 228 L C 0.867 177.523 176.870 -0.357 0.000 1.075 228 L CA 2.907 57.623 54.840 -0.206 0.000 0.752 228 L CB -0.669 41.315 42.059 -0.124 0.000 0.891 228 L HN 0.660 nan 8.230 nan 0.000 0.432 229 G N -2.072 106.392 108.800 -0.559 0.000 2.801 229 G HA2 -0.157 3.809 3.960 0.011 0.000 0.648 229 G HA3 -0.157 3.809 3.960 0.011 0.000 0.648 229 G C 0.021 174.678 174.900 -0.405 0.000 1.415 229 G CA -0.123 44.794 45.100 -0.305 0.000 0.887 229 G HN 0.058 nan 8.290 nan 0.000 0.627 230 N N 0.172 118.648 118.700 -0.372 0.000 2.223 230 N HA -0.100 4.646 4.740 0.011 0.000 0.185 230 N C 1.967 177.045 175.510 -0.720 0.000 1.016 230 N CA 1.559 54.158 53.050 -0.752 0.000 0.863 230 N CB 0.058 37.639 38.487 -1.509 0.000 0.983 230 N HN 0.755 nan 8.380 nan 0.000 0.429 231 E N 1.220 121.138 120.200 -0.470 0.000 2.072 231 E HA -0.033 4.323 4.350 0.011 0.000 0.190 231 E C 1.571 178.108 176.600 -0.106 0.000 0.982 231 E CA 1.268 57.604 56.400 -0.107 0.000 0.803 231 E CB 0.089 29.774 29.700 -0.026 0.000 0.755 231 E HN 0.241 nan 8.360 nan 0.000 0.453 232 K N -0.163 120.065 120.400 -0.286 0.000 2.057 232 K HA -0.010 4.316 4.320 0.011 0.000 0.206 232 K C 2.157 178.636 176.600 -0.201 0.000 1.050 232 K CA 1.341 57.423 56.287 -0.343 0.000 0.935 232 K CB -0.144 31.942 32.500 -0.689 0.000 0.715 232 K HN 0.186 nan 8.250 nan 0.000 0.439 233 I N 0.437 120.825 120.570 -0.303 0.000 2.361 233 I HA -0.271 3.906 4.170 0.011 0.000 0.251 233 I C 2.493 178.494 176.117 -0.193 0.000 1.133 233 I CA 1.186 62.270 61.300 -0.359 0.000 1.413 233 I CB -0.279 37.353 38.000 -0.615 0.000 1.073 233 I HN 0.246 nan 8.210 nan 0.000 0.424 234 H N 1.427 120.391 119.070 -0.177 0.000 2.333 234 H HA -0.064 4.499 4.556 0.011 0.000 0.302 234 H C 2.073 177.378 175.328 -0.038 0.000 1.075 234 H CA 1.625 57.633 56.048 -0.067 0.000 1.348 234 H CB -0.284 29.529 29.762 0.086 0.000 1.393 234 H HN 0.171 nan 8.280 nan 0.000 0.509 235 L N -0.312 120.746 121.223 -0.276 0.000 2.127 235 L HA -0.147 4.199 4.340 0.011 0.000 0.211 235 L C 2.343 179.131 176.870 -0.137 0.000 1.089 235 L CA 1.342 56.041 54.840 -0.236 0.000 0.757 235 L CB -0.355 41.710 42.059 0.010 0.000 0.899 235 L HN 0.322 nan 8.230 nan 0.000 0.434 236 I N -0.686 119.820 120.570 -0.106 0.000 2.296 236 I HA -0.197 3.979 4.170 0.011 0.000 0.242 236 I C 2.711 178.634 176.117 -0.325 0.000 1.087 236 I CA 1.254 62.469 61.300 -0.142 0.000 1.393 236 I CB -0.364 37.560 38.000 -0.127 0.000 1.093 236 I HN 0.224 nan 8.210 nan 0.000 0.421 237 S N -0.191 115.283 115.700 -0.376 0.000 2.469 237 S HA -0.134 4.343 4.470 0.011 0.000 0.238 237 S C 1.677 176.243 174.600 -0.056 0.000 0.998 237 S CA 1.370 59.337 58.200 -0.388 0.000 0.957 237 S CB -0.938 62.099 63.200 -0.272 0.000 0.764 237 S HN 0.594 nan 8.310 nan 0.000 0.514 238 T N -0.508 114.004 114.554 -0.070 0.000 3.129 238 T HA 0.237 4.593 4.350 0.011 0.000 0.267 238 T C 0.320 175.035 174.700 0.024 0.000 1.018 238 T CA -0.701 61.399 62.100 -0.001 0.000 0.903 238 T CB -0.348 68.499 68.868 -0.035 0.000 1.067 238 T HN 0.693 nan 8.240 nan 0.000 0.549 239 Q N 1.180 121.021 119.800 0.069 0.000 2.304 239 Q HA 0.462 4.809 4.340 0.011 0.000 0.260 239 Q C -0.102 175.952 176.000 0.090 0.000 0.965 239 Q CA -0.262 55.581 55.803 0.066 0.000 0.898 239 Q CB 0.548 29.326 28.738 0.068 0.000 1.196 239 Q HN 0.152 nan 8.270 nan 0.000 0.402 240 S N 1.953 117.681 115.700 0.046 0.000 3.477 240 S HA -0.254 4.222 4.470 0.011 0.000 0.357 240 S C 0.765 175.385 174.600 0.033 0.000 1.083 240 S CA 0.848 59.067 58.200 0.033 0.000 1.042 240 S CB -1.861 61.353 63.200 0.023 0.000 0.911 240 S HN 1.661 nan 8.310 nan 0.000 0.490 241 A N -1.336 121.513 122.820 0.047 0.000 2.790 241 A HA -0.261 4.065 4.320 0.011 0.000 0.277 241 A C 0.490 178.096 177.584 0.037 0.000 1.435 241 A CA 1.449 53.513 52.037 0.045 0.000 0.877 241 A CB -2.070 16.946 19.000 0.027 0.000 1.007 241 A HN 0.846 nan 8.150 nan 0.000 0.613 242 I N 1.449 122.042 120.570 0.039 0.000 2.668 242 I HA 0.133 4.310 4.170 0.011 0.000 0.285 242 I C -1.470 174.587 176.117 -0.100 0.000 1.168 242 I CA -1.209 60.042 61.300 -0.081 0.000 1.424 242 I CB 0.494 38.369 38.000 -0.207 0.000 1.377 242 I HN 0.195 nan 8.210 nan 0.000 0.560 243 P HA 0.143 nan 4.420 nan 0.000 0.281 243 P C -1.391 175.866 177.300 -0.071 0.000 1.286 243 P CA 0.090 63.174 63.100 -0.026 0.000 0.772 243 P CB 0.224 31.930 31.700 0.009 0.000 0.862 244 Y N 1.875 122.264 120.300 0.147 0.000 2.420 244 Y HA 0.561 5.117 4.550 0.011 0.000 0.334 244 Y C 0.758 176.819 175.900 0.268 0.000 1.094 244 Y CA -0.674 57.553 58.100 0.212 0.000 1.126 244 Y CB 1.821 40.438 38.460 0.261 0.000 1.217 244 Y HN 0.411 nan 8.280 nan 0.000 0.462 245 A N 3.040 126.120 122.820 0.434 0.000 2.337 245 A HA 0.709 5.036 4.320 0.011 0.000 0.329 245 A C -1.694 176.086 177.584 0.327 0.000 1.146 245 A CA -0.662 51.594 52.037 0.367 0.000 0.800 245 A CB 0.939 20.159 19.000 0.366 0.000 1.220 245 A HN 0.695 nan 8.150 nan 0.000 0.472 246 L N 1.792 123.144 121.223 0.216 0.000 2.307 246 L HA 0.767 5.114 4.340 0.011 0.000 0.284 246 L C -0.062 176.852 176.870 0.073 0.000 1.023 246 L CA -0.330 54.509 54.840 -0.002 0.000 0.810 246 L CB 1.384 43.174 42.059 -0.449 0.000 1.231 246 L HN 0.753 nan 8.230 nan 0.000 0.423 247 R N 4.059 124.562 120.500 0.005 0.000 2.437 247 R HA 0.750 5.097 4.340 0.011 0.000 0.310 247 R C -1.851 174.283 176.300 -0.277 0.000 0.955 247 R CA -0.659 55.358 56.100 -0.137 0.000 0.851 247 R CB 1.731 31.851 30.300 -0.301 0.000 1.161 247 R HN 0.608 nan 8.270 nan 0.000 0.446 248 V N 4.070 123.800 119.914 -0.306 0.000 2.384 248 V HA 0.327 4.454 4.120 0.011 0.000 0.287 248 V C -0.410 175.391 176.094 -0.487 0.000 1.020 248 V CA -0.521 61.524 62.300 -0.424 0.000 0.850 248 V CB 1.484 32.953 31.823 -0.589 0.000 0.987 248 V HN 0.808 nan 8.190 nan 0.000 0.436 249 E N 4.895 124.821 120.200 -0.457 0.000 2.199 249 E HA 0.681 5.037 4.350 0.011 0.000 0.265 249 E C -1.660 174.699 176.600 -0.402 0.000 0.882 249 E CA -0.578 55.559 56.400 -0.439 0.000 0.759 249 E CB 1.612 31.072 29.700 -0.400 0.000 1.148 249 E HN 0.593 nan 8.360 nan 0.000 0.412 250 L N 3.064 124.026 121.223 -0.435 0.000 2.362 250 L HA 0.564 4.911 4.340 0.011 0.000 0.271 250 L C -0.348 176.412 176.870 -0.183 0.000 1.002 250 L CA -0.807 53.847 54.840 -0.309 0.000 0.818 250 L CB 2.116 43.969 42.059 -0.344 0.000 1.298 250 L HN 0.559 nan 8.230 nan 0.000 0.420 251 E N 0.970 121.150 120.200 -0.032 0.000 2.248 251 E HA 0.263 4.619 4.350 0.011 0.000 0.267 251 E C -1.448 175.212 176.600 0.100 0.000 0.877 251 E CA -0.714 55.705 56.400 0.033 0.000 0.759 251 E CB 2.260 31.908 29.700 -0.088 0.000 1.182 251 E HN 0.483 nan 8.360 nan 0.000 0.418 252 D N 1.828 122.346 120.400 0.196 0.000 2.398 252 D HA 0.104 4.750 4.640 0.011 0.000 0.247 252 D C 0.058 176.345 176.300 -0.021 0.000 1.227 252 D CA -0.047 54.047 54.000 0.158 0.000 0.980 252 D CB 0.491 41.390 40.800 0.166 0.000 1.106 252 D HN 0.515 nan 8.370 nan 0.000 0.493 253 W N -0.197 121.229 121.300 0.209 0.000 3.290 253 W HA 0.184 4.850 4.660 0.010 0.000 0.287 253 W C 1.215 177.799 176.519 0.109 0.000 1.288 253 W CA -0.260 57.166 57.345 0.134 0.000 1.725 253 W CB 0.273 29.799 29.460 0.110 0.000 1.103 253 W HN 0.211 nan 8.180 nan 0.000 0.670 254 N N -0.292 118.562 118.700 0.256 0.000 2.214 254 N HA 0.126 4.873 4.740 0.011 0.000 0.214 254 N C 1.425 177.000 175.510 0.109 0.000 1.132 254 N CA 0.873 54.019 53.050 0.161 0.000 0.856 254 N CB 0.915 39.472 38.487 0.116 0.000 1.020 254 N HN 0.210 nan 8.380 nan 0.000 0.509 255 G N 1.569 110.424 108.800 0.092 0.000 2.253 255 G HA2 -0.305 3.661 3.960 0.011 0.000 0.251 255 G HA3 -0.305 3.661 3.960 0.011 0.000 0.251 255 G C 0.213 175.158 174.900 0.076 0.000 0.998 255 G CA -0.225 44.913 45.100 0.062 0.000 0.621 255 G HN 0.313 nan 8.290 nan 0.000 0.524 256 R N 1.342 121.921 120.500 0.131 0.000 2.347 256 R HA 0.471 4.818 4.340 0.011 0.000 0.304 256 R C -0.320 176.124 176.300 0.240 0.000 1.072 256 R CA 0.425 56.640 56.100 0.192 0.000 0.980 256 R CB 0.596 31.057 30.300 0.269 0.000 0.986 256 R HN 0.199 nan 8.270 nan 0.000 0.448 257 T N 1.505 116.100 114.554 0.068 0.000 2.859 257 T HA 0.360 4.717 4.350 0.011 0.000 0.281 257 T C -0.079 174.434 174.700 -0.312 0.000 1.005 257 T CA -0.710 61.327 62.100 -0.104 0.000 1.025 257 T CB 1.572 70.364 68.868 -0.125 0.000 0.977 257 T HN 0.676 nan 8.240 nan 0.000 0.458 258 S N 1.199 116.491 115.700 -0.680 0.000 2.570 258 S HA 0.867 5.344 4.470 0.011 0.000 0.286 258 S C -0.432 173.761 174.600 -0.678 0.000 1.099 258 S CA -0.841 56.839 58.200 -0.867 0.000 0.913 258 S CB 1.925 64.024 63.200 -1.836 0.000 1.085 258 S HN 0.853 nan 8.310 nan 0.000 0.480 259 T N -1.522 112.726 114.554 -0.510 0.000 2.916 259 T HA 0.891 5.248 4.350 0.011 0.000 0.292 259 T C -0.591 173.916 174.700 -0.322 0.000 1.055 259 T CA -0.795 61.055 62.100 -0.417 0.000 1.009 259 T CB 1.491 70.166 68.868 -0.321 0.000 1.118 259 T HN 1.774 nan 8.240 nan 0.000 0.497 260 A N 1.771 124.419 122.820 -0.287 0.000 2.466 260 A HA 0.633 4.960 4.320 0.011 0.000 0.284 260 A C -1.489 175.996 177.584 -0.165 0.000 1.049 260 A CA -0.845 51.138 52.037 -0.090 0.000 0.760 260 A CB 1.085 20.142 19.000 0.095 0.000 1.274 260 A HN 0.777 nan 8.150 nan 0.000 0.412 261 D N 0.967 121.139 120.400 -0.380 0.000 2.185 261 D HA 0.582 5.228 4.640 0.011 0.000 0.247 261 D C -1.273 174.657 176.300 -0.617 0.000 1.027 261 D CA 0.499 54.301 54.000 -0.329 0.000 0.861 261 D CB 1.277 41.931 40.800 -0.244 0.000 1.202 261 D HN 0.419 nan 8.370 nan 0.000 0.453 262 Y N 0.132 120.384 120.300 -0.080 0.000 2.361 262 Y HA 0.507 5.063 4.550 0.010 0.000 0.337 262 Y C 0.264 176.134 175.900 -0.049 0.000 0.965 262 Y CA -1.067 56.979 58.100 -0.090 0.000 1.091 262 Y CB 1.855 40.221 38.460 -0.157 0.000 1.182 262 Y HN 0.376 nan 8.280 nan 0.000 0.450 263 A N 3.184 125.896 122.820 -0.180 0.000 2.327 263 A HA 0.627 4.954 4.320 0.011 0.000 0.283 263 A C 0.090 177.590 177.584 -0.140 0.000 1.127 263 A CA -0.586 51.237 52.037 -0.356 0.000 0.810 263 A CB 0.160 18.486 19.000 -1.123 0.000 1.066 263 A HN 0.940 nan 8.150 nan 0.000 0.492 264 M N 0.632 120.187 119.600 -0.076 0.000 2.353 264 M HA -0.167 4.319 4.480 0.011 0.000 0.202 264 M C -0.404 176.028 176.300 0.220 0.000 0.434 264 M CA 0.557 55.889 55.300 0.055 0.000 0.477 264 M CB -1.858 30.730 32.600 -0.020 0.000 1.592 264 M HN 0.730 nan 8.290 nan 0.000 0.895 265 F N 1.421 121.478 119.950 0.178 0.000 2.456 265 F HA 0.578 5.111 4.527 0.010 0.000 0.358 265 F C 0.359 176.239 175.800 0.133 0.000 1.095 265 F CA 0.213 58.329 58.000 0.193 0.000 1.216 265 F CB 0.492 39.620 39.000 0.212 0.000 1.125 265 F HN 0.181 nan 8.300 nan 0.000 0.549 266 K N 4.655 124.573 120.400 -0.803 0.000 2.532 266 K HA 0.653 4.979 4.320 0.011 0.000 0.265 266 K C -1.807 174.320 176.600 -0.789 0.000 0.948 266 K CA -1.137 54.727 56.287 -0.705 0.000 0.842 266 K CB 2.688 35.045 32.500 -0.238 0.000 1.392 266 K HN 0.393 nan 8.250 nan 0.000 0.436 267 V N 1.797 121.420 119.914 -0.485 0.000 2.443 267 V HA 0.379 4.506 4.120 0.011 0.000 0.293 267 V C 0.404 176.515 176.094 0.029 0.000 1.021 267 V CA -0.743 61.430 62.300 -0.212 0.000 0.848 267 V CB 1.504 33.254 31.823 -0.122 0.000 0.998 267 V HN 0.954 nan 8.190 nan 0.000 0.424 268 G N 6.350 115.139 108.800 -0.018 0.000 2.684 268 G HA2 0.398 4.365 3.960 0.011 0.000 0.255 268 G HA3 0.398 4.365 3.960 0.011 0.000 0.255 268 G C -2.340 172.296 174.900 -0.440 0.000 1.219 268 G CA -0.705 44.323 45.100 -0.120 0.000 0.901 268 G HN 0.541 nan 8.290 nan 0.000 0.548 269 P HA 0.121 nan 4.420 nan 0.000 0.276 269 P C 0.423 177.253 177.300 -0.785 0.000 1.261 269 P CA -0.252 62.321 63.100 -0.878 0.000 0.800 269 P CB 1.480 32.897 31.700 -0.472 0.000 1.066 270 E N 0.782 120.465 120.200 -0.862 0.000 2.160 270 E HA -0.212 4.145 4.350 0.011 0.000 0.195 270 E C 1.921 178.325 176.600 -0.328 0.000 0.991 270 E CA 1.500 57.409 56.400 -0.818 0.000 0.810 270 E CB -0.577 28.943 29.700 -0.301 0.000 0.742 270 E HN 0.478 nan 8.360 nan 0.000 0.466 271 A N 0.697 123.381 122.820 -0.228 0.000 2.024 271 A HA -0.187 4.139 4.320 0.011 0.000 0.220 271 A C 1.712 179.226 177.584 -0.116 0.000 1.164 271 A CA 1.779 53.739 52.037 -0.129 0.000 0.643 271 A CB -0.143 18.802 19.000 -0.092 0.000 0.806 271 A HN 0.301 nan 8.150 nan 0.000 0.451 272 D N -1.172 119.139 120.400 -0.148 0.000 2.501 272 D HA 0.134 4.781 4.640 0.011 0.000 0.226 272 D C -0.174 176.106 176.300 -0.033 0.000 1.198 272 D CA -0.144 53.808 54.000 -0.081 0.000 0.830 272 D CB -0.164 40.592 40.800 -0.072 0.000 1.014 272 D HN 0.048 nan 8.370 nan 0.000 0.496 273 K N 0.628 121.001 120.400 -0.044 0.000 3.096 273 K HA -0.261 4.066 4.320 0.011 0.000 0.266 273 K C -0.578 176.209 176.600 0.313 0.000 1.043 273 K CA 0.456 56.860 56.287 0.194 0.000 0.758 273 K CB -2.681 29.961 32.500 0.237 0.000 1.260 273 K HN 0.500 nan 8.250 nan 0.000 0.481 274 Y N -1.565 118.838 120.300 0.172 0.000 3.037 274 Y HA -0.312 4.245 4.550 0.010 0.000 0.204 274 Y C 1.071 177.137 175.900 0.277 0.000 1.275 274 Y CA 1.242 59.404 58.100 0.104 0.000 1.066 274 Y CB -1.623 36.822 38.460 -0.025 0.000 1.305 274 Y HN 0.363 nan 8.280 nan 0.000 0.499 275 R N 1.086 121.738 120.500 0.253 0.000 2.623 275 R HA 0.326 4.672 4.340 0.011 0.000 0.271 275 R C -0.042 176.269 176.300 0.018 0.000 1.043 275 R CA -0.469 55.751 56.100 0.200 0.000 1.083 275 R CB 0.418 30.762 30.300 0.074 0.000 0.974 275 R HN 0.444 nan 8.270 nan 0.000 0.436 276 L N 4.169 125.270 121.223 -0.204 0.000 2.292 276 L HA 0.390 4.736 4.340 0.011 0.000 0.284 276 L C -0.822 175.871 176.870 -0.294 0.000 1.065 276 L CA 0.139 54.643 54.840 -0.560 0.000 0.806 276 L CB 1.567 42.868 42.059 -1.264 0.000 1.175 276 L HN 0.901 nan 8.230 nan 0.000 0.431 277 T N 1.480 115.892 114.554 -0.236 0.000 2.923 277 T HA 0.680 5.036 4.350 0.011 0.000 0.311 277 T C -0.995 173.705 174.700 -0.000 0.000 1.183 277 T CA -0.613 61.403 62.100 -0.140 0.000 1.020 277 T CB 1.470 70.260 68.868 -0.129 0.000 1.165 277 T HN 0.675 nan 8.240 nan 0.000 0.482 278 Y N -0.558 119.753 120.300 0.018 0.000 2.624 278 Y HA 0.830 5.386 4.550 0.010 0.000 0.334 278 Y C 0.701 176.678 175.900 0.129 0.000 1.155 278 Y CA -1.075 57.092 58.100 0.112 0.000 1.046 278 Y CB 0.869 39.495 38.460 0.276 0.000 1.316 278 Y HN 0.765 nan 8.280 nan 0.000 0.457 279 A N 1.583 124.520 122.820 0.196 0.000 1.843 279 A HA 0.308 4.634 4.320 0.011 0.000 0.213 279 A C -0.178 177.639 177.584 0.388 0.000 1.202 279 A CA 2.037 54.192 52.037 0.196 0.000 0.607 279 A CB -0.596 18.554 19.000 0.251 0.000 0.847 279 A HN 1.152 nan 8.150 nan 0.000 0.445 280 Y N -5.237 115.321 120.300 0.430 0.000 2.656 280 Y HA 0.614 5.170 4.550 0.010 0.000 0.334 280 Y C -0.908 175.304 175.900 0.520 0.000 1.179 280 Y CA -2.502 55.879 58.100 0.469 0.000 1.050 280 Y CB 0.205 38.806 38.460 0.234 0.000 1.308 280 Y HN 0.128 nan 8.280 nan 0.000 0.456 281 F N 2.364 122.531 119.950 0.362 0.000 2.456 281 F HA 0.623 5.158 4.527 0.013 0.000 0.358 281 F C 0.615 176.459 175.800 0.073 0.000 1.095 281 F CA -0.195 57.771 58.000 -0.058 0.000 1.216 281 F CB 1.595 40.594 39.000 -0.002 0.000 1.125 281 F HN 0.798 nan 8.300 nan 0.000 0.549 282 A N 4.283 126.730 122.820 -0.622 0.000 2.390 282 A HA 0.606 4.932 4.320 0.011 0.000 0.232 282 A C 0.822 178.029 177.584 -0.629 0.000 1.233 282 A CA 0.386 52.205 52.037 -0.362 0.000 0.907 282 A CB -1.109 17.766 19.000 -0.208 0.000 0.967 282 A HN 1.731 nan 8.150 nan 0.000 0.512 283 G N -2.227 105.645 108.800 -1.547 0.000 2.603 283 G HA2 0.536 4.502 3.960 0.011 0.000 0.686 283 G HA3 0.536 4.502 3.960 0.011 0.000 0.686 283 G C 0.200 174.677 174.900 -0.704 0.000 1.286 283 G CA -0.245 44.237 45.100 -1.029 0.000 0.871 283 G HN 2.382 nan 8.290 nan 0.000 0.568 284 G N -0.678 107.996 108.800 -0.210 0.000 2.379 284 G HA2 0.533 4.499 3.960 0.011 0.000 0.609 284 G HA3 0.533 4.499 3.960 0.011 0.000 0.609 284 G C 0.220 175.141 174.900 0.035 0.000 1.484 284 G CA 0.563 45.598 45.100 -0.109 0.000 0.921 284 G HN 1.900 nan 8.290 nan 0.000 0.658 285 D N 0.078 120.439 120.400 -0.066 0.000 2.309 285 D HA 0.070 4.717 4.640 0.011 0.000 0.212 285 D C 2.174 178.410 176.300 -0.107 0.000 0.968 285 D CA 1.565 55.532 54.000 -0.054 0.000 0.882 285 D CB -0.282 40.469 40.800 -0.082 0.000 0.918 285 D HN 0.998 nan 8.370 nan 0.000 0.503 286 A N 0.301 122.986 122.820 -0.225 0.000 2.066 286 A HA 0.414 4.741 4.320 0.011 0.000 0.218 286 A C 1.454 179.245 177.584 0.344 0.000 1.157 286 A CA 1.078 52.989 52.037 -0.210 0.000 0.670 286 A CB -0.747 17.936 19.000 -0.527 0.000 0.804 286 A HN 0.690 nan 8.150 nan 0.000 0.453 287 G N -1.068 107.926 108.800 0.324 0.000 2.712 287 G HA2 -0.024 3.942 3.960 0.011 0.000 0.683 287 G HA3 -0.024 3.942 3.960 0.011 0.000 0.683 287 G C -0.776 174.164 174.900 0.067 0.000 1.320 287 G CA -0.046 45.195 45.100 0.234 0.000 0.847 287 G HN 0.399 nan 8.290 nan 0.000 0.553 288 D N 0.639 120.803 120.400 -0.394 0.000 2.557 288 D HA 0.615 5.262 4.640 0.011 0.000 0.236 288 D C 1.391 177.559 176.300 -0.219 0.000 1.154 288 D CA 0.698 54.337 54.000 -0.601 0.000 0.985 288 D CB 0.367 40.527 40.800 -1.067 0.000 1.010 288 D HN 0.913 nan 8.370 nan 0.000 0.516 289 A N 2.798 125.359 122.820 -0.432 0.000 2.067 289 A HA -0.108 4.218 4.320 0.011 0.000 0.219 289 A C 1.513 179.072 177.584 -0.042 0.000 1.158 289 A CA 0.622 52.279 52.037 -0.634 0.000 0.661 289 A CB -0.528 17.397 19.000 -1.791 0.000 0.801 289 A HN 0.480 nan 8.150 nan 0.000 0.452 290 F N 0.082 120.006 119.950 -0.044 0.000 2.604 290 F HA -0.021 4.512 4.527 0.009 0.000 0.298 290 F C 1.730 177.706 175.800 0.294 0.000 1.131 290 F CA 0.827 58.962 58.000 0.226 0.000 1.457 290 F CB -0.660 38.379 39.000 0.066 0.000 1.095 290 F HN 0.309 nan 8.300 nan 0.000 0.574 291 D N -0.424 120.200 120.400 0.374 0.000 2.355 291 D HA 0.234 4.881 4.640 0.011 0.000 0.218 291 D C 1.029 177.424 176.300 0.158 0.000 1.004 291 D CA 1.087 55.240 54.000 0.256 0.000 0.880 291 D CB 0.180 41.081 40.800 0.169 0.000 0.911 291 D HN 0.281 nan 8.370 nan 0.000 0.528 292 G N -0.759 108.147 108.800 0.176 0.000 2.619 292 G HA2 0.014 3.981 3.960 0.011 0.000 0.686 292 G HA3 0.014 3.981 3.960 0.011 0.000 0.686 292 G C -1.092 173.902 174.900 0.156 0.000 1.256 292 G CA -0.497 44.687 45.100 0.139 0.000 0.826 292 G HN 0.205 nan 8.290 nan 0.000 0.619 293 F N 0.698 120.596 119.950 -0.087 0.000 2.615 293 F HA 0.547 5.082 4.527 0.013 0.000 0.312 293 F C -0.836 174.811 175.800 -0.256 0.000 1.119 293 F CA -0.899 56.932 58.000 -0.282 0.000 0.979 293 F CB 2.179 40.818 39.000 -0.602 0.000 1.266 293 F HN 0.527 nan 8.300 nan 0.000 0.444 294 D N 5.799 125.755 120.400 -0.740 0.000 2.494 294 D HA 0.107 4.753 4.640 0.011 0.000 0.217 294 D C 0.852 176.875 176.300 -0.463 0.000 1.153 294 D CA 0.034 53.795 54.000 -0.399 0.000 0.954 294 D CB 0.212 40.820 40.800 -0.320 0.000 1.034 294 D HN 0.510 nan 8.370 nan 0.000 0.518 295 F N 1.436 121.426 119.950 0.067 0.000 2.250 295 F HA -0.035 4.495 4.527 0.005 0.000 0.301 295 F C 2.396 178.257 175.800 0.101 0.000 1.077 295 F CA 1.338 59.498 58.000 0.268 0.000 1.348 295 F CB 0.173 39.322 39.000 0.248 0.000 1.040 295 F HN 0.611 nan 8.300 nan 0.000 0.509 296 G N -0.847 108.073 108.800 0.200 0.000 2.541 296 G HA2 -0.270 3.696 3.960 0.011 0.000 0.201 296 G HA3 -0.270 3.696 3.960 0.011 0.000 0.201 296 G C 0.861 175.833 174.900 0.120 0.000 1.026 296 G CA 0.173 45.341 45.100 0.114 0.000 0.687 296 G HN 0.243 nan 8.290 nan 0.000 0.492 297 D N 0.944 121.440 120.400 0.159 0.000 2.220 297 D HA 0.167 4.814 4.640 0.011 0.000 0.198 297 D C 0.869 177.230 176.300 0.103 0.000 1.001 297 D CA 2.143 56.213 54.000 0.117 0.000 0.875 297 D CB 0.082 40.943 40.800 0.102 0.000 0.921 297 D HN 0.599 nan 8.370 nan 0.000 0.454 298 D N -4.359 116.113 120.400 0.120 0.000 2.665 298 D HA 0.212 4.858 4.640 0.011 0.000 0.287 298 D C -2.198 174.160 176.300 0.097 0.000 1.266 298 D CA -1.225 52.843 54.000 0.113 0.000 0.830 298 D CB 1.354 42.250 40.800 0.159 0.000 1.356 298 D HN -0.343 nan 8.370 nan 0.000 0.437 299 P HA 0.091 nan 4.420 nan 0.000 0.217 299 P C 0.422 177.743 177.300 0.034 0.000 1.154 299 P CA 0.673 63.794 63.100 0.035 0.000 0.841 299 P CB 0.299 32.007 31.700 0.013 0.000 0.790 300 S N -0.192 115.542 115.700 0.055 0.000 2.786 300 S HA -0.024 4.453 4.470 0.011 0.000 0.223 300 S C 1.016 175.700 174.600 0.140 0.000 0.956 300 S CA 0.361 58.552 58.200 -0.015 0.000 0.961 300 S CB -0.939 62.161 63.200 -0.167 0.000 0.784 300 S HN 0.149 nan 8.310 nan 0.000 0.519 301 D N 2.604 123.131 120.400 0.211 0.000 2.088 301 D HA -0.139 4.507 4.640 0.011 0.000 0.191 301 D C 1.890 178.337 176.300 0.245 0.000 0.992 301 D CA 1.186 55.364 54.000 0.297 0.000 0.831 301 D CB -0.278 40.694 40.800 0.287 0.000 0.973 301 D HN 0.290 nan 8.370 nan 0.000 0.447 302 K N -0.139 120.337 120.400 0.128 0.000 2.052 302 K HA -0.226 4.100 4.320 0.011 0.000 0.215 302 K C 2.141 178.784 176.600 0.072 0.000 1.053 302 K CA 1.365 57.698 56.287 0.077 0.000 0.934 302 K CB -0.645 31.864 32.500 0.014 0.000 0.717 302 K HN 0.092 nan 8.250 nan 0.000 0.450 303 F N -0.117 119.762 119.950 -0.120 0.000 2.154 303 F HA -0.178 4.355 4.527 0.011 0.000 0.301 303 F C 1.416 177.123 175.800 -0.155 0.000 1.087 303 F CA 1.491 59.355 58.000 -0.227 0.000 1.274 303 F CB -0.126 38.591 39.000 -0.471 0.000 1.009 303 F HN 0.034 nan 8.300 nan 0.000 0.485 304 F N -0.156 119.854 119.950 0.100 0.000 2.743 304 F HA 0.077 4.607 4.527 0.005 0.000 0.297 304 F C 2.252 178.023 175.800 -0.048 0.000 1.131 304 F CA 1.063 59.072 58.000 0.016 0.000 1.426 304 F CB -1.118 37.961 39.000 0.132 0.000 1.116 304 F HN 0.060 nan 8.300 nan 0.000 0.583 305 T N -3.295 111.355 114.554 0.159 0.000 3.129 305 T HA 0.205 4.561 4.350 0.011 0.000 0.267 305 T C 0.576 175.233 174.700 -0.071 0.000 1.018 305 T CA -0.083 62.080 62.100 0.106 0.000 0.903 305 T CB -0.672 68.411 68.868 0.358 0.000 1.067 305 T HN 0.050 nan 8.240 nan 0.000 0.549 306 S N 0.591 116.208 115.700 -0.140 0.000 2.610 306 S HA 0.362 4.838 4.470 0.011 0.000 0.273 306 S C 0.384 174.769 174.600 -0.357 0.000 1.274 306 S CA -0.755 57.368 58.200 -0.127 0.000 1.023 306 S CB 0.641 63.797 63.200 -0.075 0.000 0.962 306 S HN 0.407 nan 8.310 nan 0.000 0.523 307 H N -0.047 119.056 119.070 0.055 0.000 2.885 307 H HA 0.272 4.835 4.556 0.011 0.000 0.260 307 H C 0.096 175.341 175.328 -0.138 0.000 0.985 307 H CA -0.251 55.743 56.048 -0.090 0.000 1.210 307 H CB -0.039 29.483 29.762 -0.401 0.000 1.466 307 H HN 0.529 nan 8.280 nan 0.000 0.493 308 N N 0.960 119.681 118.700 0.034 0.000 2.447 308 N HA 0.010 4.756 4.740 0.011 0.000 0.263 308 N C 1.284 176.729 175.510 -0.109 0.000 1.226 308 N CA 1.409 54.413 53.050 -0.076 0.000 0.906 308 N CB 0.532 38.892 38.487 -0.211 0.000 1.060 308 N HN 0.613 nan 8.380 nan 0.000 0.468 309 G N 2.620 111.350 108.800 -0.116 0.000 2.199 309 G HA2 -0.240 3.726 3.960 0.011 0.000 0.254 309 G HA3 -0.240 3.726 3.960 0.011 0.000 0.254 309 G C 0.186 175.075 174.900 -0.018 0.000 0.982 309 G CA -0.008 45.048 45.100 -0.073 0.000 0.632 309 G HN 0.498 nan 8.290 nan 0.000 0.529 310 M N 1.215 120.816 119.600 0.002 0.000 2.233 310 M HA 0.337 4.824 4.480 0.011 0.000 0.350 310 M C 0.950 177.397 176.300 0.244 0.000 1.176 310 M CA 0.121 55.484 55.300 0.105 0.000 1.150 310 M CB 0.616 33.299 32.600 0.139 0.000 1.530 310 M HN 0.356 nan 8.290 nan 0.000 0.459 311 Q N 0.671 120.624 119.800 0.255 0.000 2.249 311 Q HA 0.387 4.733 4.340 0.011 0.000 0.226 311 Q C -0.902 175.372 176.000 0.457 0.000 0.983 311 Q CA -0.507 55.507 55.803 0.351 0.000 0.930 311 Q CB 1.019 29.892 28.738 0.226 0.000 1.193 311 Q HN 0.483 nan 8.270 nan 0.000 0.508 312 F N 0.373 120.494 119.950 0.285 0.000 2.389 312 F HA 0.214 4.748 4.527 0.012 0.000 0.337 312 F C -0.386 175.529 175.800 0.192 0.000 1.112 312 F CA 0.150 58.138 58.000 -0.020 0.000 1.192 312 F CB 1.071 39.978 39.000 -0.154 0.000 1.185 312 F HN 0.255 nan 8.300 nan 0.000 0.552 313 S N 2.171 117.671 115.700 -0.333 0.000 2.571 313 S HA 0.578 5.055 4.470 0.011 0.000 0.284 313 S C -0.678 173.724 174.600 -0.330 0.000 1.128 313 S CA -0.818 57.307 58.200 -0.125 0.000 0.970 313 S CB 1.700 64.850 63.200 -0.083 0.000 1.039 313 S HN 0.746 nan 8.310 nan 0.000 0.485 314 T N -0.453 114.063 114.554 -0.064 0.000 2.930 314 T HA 0.473 4.829 4.350 0.011 0.000 0.290 314 T C 1.340 175.958 174.700 -0.137 0.000 1.052 314 T CA -1.112 60.902 62.100 -0.144 0.000 1.017 314 T CB 0.855 69.690 68.868 -0.055 0.000 1.137 314 T HN 0.844 nan 8.240 nan 0.000 0.511 315 W N 1.810 123.127 121.300 0.028 0.000 2.359 315 W HA -0.096 4.570 4.660 0.010 0.000 0.275 315 W C 0.004 176.542 176.519 0.032 0.000 1.217 315 W CA 1.450 58.807 57.345 0.020 0.000 1.196 315 W CB -0.752 28.717 29.460 0.015 0.000 1.129 315 W HN 0.755 nan 8.180 nan 0.000 0.566 316 D N -0.544 119.362 120.400 -0.823 0.000 2.501 316 D HA 0.053 4.700 4.640 0.011 0.000 0.226 316 D C -0.270 175.821 176.300 -0.349 0.000 1.198 316 D CA -0.213 53.396 54.000 -0.651 0.000 0.830 316 D CB -0.921 39.189 40.800 -1.150 0.000 1.014 316 D HN -0.006 nan 8.370 nan 0.000 0.496 317 N N 1.190 119.748 118.700 -0.237 0.000 2.946 317 N HA 0.007 4.753 4.740 0.011 0.000 0.213 317 N C -1.852 173.568 175.510 -0.149 0.000 1.440 317 N CA -0.207 52.681 53.050 -0.270 0.000 0.745 317 N CB 0.907 39.118 38.487 -0.461 0.000 1.471 317 N HN -0.013 nan 8.380 nan 0.000 0.569 318 D N 0.958 121.292 120.400 -0.110 0.000 2.336 318 D HA 0.252 4.898 4.640 0.011 0.000 0.249 318 D C -0.016 176.256 176.300 -0.046 0.000 1.213 318 D CA 0.194 54.166 54.000 -0.046 0.000 0.870 318 D CB 0.423 41.211 40.800 -0.021 0.000 1.076 318 D HN 0.271 nan 8.370 nan 0.000 0.483 319 N N 3.289 121.985 118.700 -0.006 0.000 2.299 319 N HA 0.047 4.793 4.740 0.011 0.000 0.246 319 N C -0.366 175.177 175.510 0.055 0.000 1.254 319 N CA -0.364 52.695 53.050 0.015 0.000 0.879 319 N CB 0.630 39.139 38.487 0.036 0.000 1.214 319 N HN 0.522 nan 8.380 nan 0.000 0.510 320 D N 0.136 120.573 120.400 0.063 0.000 2.440 320 D HA 0.132 4.778 4.640 0.011 0.000 0.269 320 D C 0.726 177.085 176.300 0.098 0.000 1.249 320 D CA -0.080 53.977 54.000 0.095 0.000 1.055 320 D CB 0.962 41.837 40.800 0.125 0.000 1.104 320 D HN -0.272 nan 8.370 nan 0.000 0.561 321 K N -1.127 119.348 120.400 0.125 0.000 2.440 321 K HA 0.157 4.484 4.320 0.011 0.000 0.206 321 K C -0.614 176.071 176.600 0.142 0.000 1.025 321 K CA -0.484 55.884 56.287 0.135 0.000 1.135 321 K CB -0.012 32.593 32.500 0.176 0.000 0.856 321 K HN 0.339 nan 8.250 nan 0.000 0.502 322 F N 1.589 121.508 119.950 -0.051 0.000 2.480 322 F HA 0.199 4.732 4.527 0.010 0.000 0.329 322 F C 0.709 176.475 175.800 -0.056 0.000 1.091 322 F CA -1.208 56.734 58.000 -0.097 0.000 0.972 322 F CB 1.530 40.473 39.000 -0.094 0.000 1.150 322 F HN -0.071 nan 8.300 nan 0.000 0.467 323 E N 2.359 122.178 120.200 -0.635 0.000 2.478 323 E HA 0.173 4.529 4.350 0.011 0.000 0.198 323 E C 1.060 177.223 176.600 -0.728 0.000 1.046 323 E CA 0.528 56.601 56.400 -0.546 0.000 0.870 323 E CB -0.063 29.423 29.700 -0.357 0.000 0.818 323 E HN 0.687 nan 8.360 nan 0.000 0.527 324 G N 0.551 108.468 108.800 -1.472 0.000 2.702 324 G HA2 0.194 4.160 3.960 0.011 0.000 0.254 324 G HA3 0.194 4.160 3.960 0.011 0.000 0.254 324 G C -0.621 174.156 174.900 -0.205 0.000 1.380 324 G CA -0.632 44.013 45.100 -0.759 0.000 1.042 324 G HN 0.049 nan 8.290 nan 0.000 0.557 325 N N -0.798 117.945 118.700 0.072 0.000 2.518 325 N HA 0.174 4.920 4.740 0.011 0.000 0.254 325 N C 0.990 176.614 175.510 0.191 0.000 0.979 325 N CA -0.604 52.523 53.050 0.128 0.000 0.930 325 N CB 1.091 39.632 38.487 0.089 0.000 1.152 325 N HN 0.255 nan 8.380 nan 0.000 0.505 326 c N 2.235 120.971 118.600 0.228 0.000 2.436 326 c HA -0.076 4.501 4.570 0.011 0.000 0.277 326 c C 2.650 176.761 174.090 0.035 0.000 1.241 326 c CA 1.313 57.704 56.329 0.103 0.000 1.721 326 c CB -1.230 41.337 42.510 0.094 0.000 2.043 326 c HN 0.852 nan 8.230 nan 0.000 0.472 327 A N 0.260 123.115 122.820 0.058 0.000 1.892 327 A HA -0.276 4.050 4.320 0.011 0.000 0.218 327 A C 2.193 179.840 177.584 0.105 0.000 1.188 327 A CA 2.144 54.212 52.037 0.052 0.000 0.631 327 A CB -0.802 18.205 19.000 0.011 0.000 0.822 327 A HN 0.730 nan 8.150 nan 0.000 0.447 328 E N 0.044 120.332 120.200 0.147 0.000 2.077 328 E HA -0.275 4.081 4.350 0.011 0.000 0.193 328 E C 2.214 178.795 176.600 -0.033 0.000 0.989 328 E CA 1.565 58.058 56.400 0.155 0.000 0.800 328 E CB -0.197 29.618 29.700 0.191 0.000 0.746 328 E HN 0.914 nan 8.360 nan 0.000 0.452 329 Q N -0.627 119.082 119.800 -0.151 0.000 2.389 329 Q HA -0.061 4.285 4.340 0.011 0.000 0.204 329 Q C 0.589 176.147 176.000 -0.737 0.000 0.944 329 Q CA 0.994 56.471 55.803 -0.543 0.000 0.908 329 Q CB 0.198 28.525 28.738 -0.685 0.000 1.002 329 Q HN 0.097 nan 8.270 nan 0.000 0.493 330 D N 0.700 120.911 120.400 -0.314 0.000 2.369 330 D HA 0.149 4.795 4.640 0.011 0.000 0.211 330 D C 0.389 176.699 176.300 0.017 0.000 1.077 330 D CA 0.707 54.617 54.000 -0.151 0.000 0.842 330 D CB 0.590 41.304 40.800 -0.144 0.000 0.947 330 D HN 0.432 nan 8.370 nan 0.000 0.509 331 G N 1.329 110.134 108.800 0.009 0.000 2.350 331 G HA2 -0.194 3.772 3.960 0.011 0.000 0.298 331 G HA3 -0.194 3.772 3.960 0.011 0.000 0.298 331 G C 0.332 175.311 174.900 0.133 0.000 1.037 331 G CA 0.838 45.979 45.100 0.069 0.000 1.074 331 G HN 0.492 nan 8.290 nan 0.000 0.511 332 S N -1.713 114.080 115.700 0.155 0.000 2.790 332 S HA 0.899 5.375 4.470 0.011 0.000 0.292 332 S C -0.141 174.460 174.600 0.002 0.000 1.197 332 S CA -0.137 58.149 58.200 0.144 0.000 0.851 332 S CB 1.793 65.037 63.200 0.074 0.000 1.217 332 S HN 1.780 nan 8.310 nan 0.000 0.526 333 G N -0.010 108.615 108.800 -0.291 0.000 2.626 333 G HA2 0.609 4.575 3.960 0.011 0.000 0.304 333 G HA3 0.609 4.575 3.960 0.011 0.000 0.304 333 G C -1.477 172.808 174.900 -1.024 0.000 1.385 333 G CA -0.622 43.842 45.100 -1.059 0.000 0.957 333 G HN 0.636 nan 8.290 nan 0.000 0.504 334 W N 2.878 123.263 121.300 -1.525 0.000 2.937 334 W HA 0.337 5.002 4.660 0.010 0.000 0.360 334 W C -1.231 174.758 176.519 -0.884 0.000 1.215 334 W CA -1.286 55.422 57.345 -1.062 0.000 1.183 334 W CB 1.330 30.610 29.460 -0.300 0.000 1.458 334 W HN 0.422 nan 8.180 nan 0.000 0.574 335 W N 4.990 125.944 121.300 -0.577 0.000 2.081 335 W HA 0.192 4.858 4.660 0.009 0.000 0.433 335 W C -0.066 176.500 176.519 0.079 0.000 0.876 335 W CA -0.217 56.994 57.345 -0.224 0.000 1.631 335 W CB -0.231 29.045 29.460 -0.307 0.000 1.757 335 W HN -0.125 nan 8.180 nan 0.000 0.298 336 M N 1.641 121.382 119.600 0.234 0.000 2.233 336 M HA 0.021 4.508 4.480 0.011 0.000 0.350 336 M C 0.917 177.322 176.300 0.175 0.000 1.176 336 M CA 0.319 55.785 55.300 0.277 0.000 1.150 336 M CB 0.854 33.559 32.600 0.175 0.000 1.530 336 M HN 0.249 nan 8.290 nan 0.000 0.459 337 N N 2.292 121.066 118.700 0.123 0.000 2.528 337 N HA 0.240 4.986 4.740 0.011 0.000 0.208 337 N C -0.557 174.997 175.510 0.074 0.000 1.218 337 N CA 0.442 53.526 53.050 0.057 0.000 1.112 337 N CB 0.759 39.216 38.487 -0.049 0.000 1.423 337 N HN 0.632 nan 8.380 nan 0.000 0.497 338 K N 0.204 120.622 120.400 0.029 0.000 3.333 338 K HA 0.346 4.672 4.320 0.011 0.000 0.173 338 K C -0.893 175.587 176.600 -0.199 0.000 1.138 338 K CA -0.238 55.976 56.287 -0.122 0.000 0.771 338 K CB -0.460 31.898 32.500 -0.238 0.000 0.982 338 K HN 0.368 nan 8.250 nan 0.000 0.572 339 c N -0.010 118.451 118.600 -0.233 0.000 2.553 339 c HA 0.324 4.900 4.570 0.011 0.000 0.447 339 c C -0.019 174.143 174.090 0.120 0.000 1.351 339 c CA 0.110 56.377 56.329 -0.104 0.000 2.354 339 c CB -0.180 42.231 42.510 -0.164 0.000 2.905 339 c HN 0.910 nan 8.230 nan 0.000 0.554 340 H N -2.856 116.259 119.070 0.075 0.000 3.005 340 H HA 0.605 5.169 4.556 0.013 0.000 0.311 340 H C -0.385 175.176 175.328 0.389 0.000 1.366 340 H CA 0.020 56.259 56.048 0.319 0.000 1.210 340 H CB 0.652 30.663 29.762 0.415 0.000 1.894 340 H HN -0.110 nan 8.280 nan 0.000 0.520 341 A N 1.304 124.566 122.820 0.736 0.000 2.312 341 A HA 0.621 4.947 4.320 0.011 0.000 0.215 341 A C 0.811 178.544 177.584 0.249 0.000 1.256 341 A CA 0.446 52.773 52.037 0.484 0.000 0.966 341 A CB 0.168 19.340 19.000 0.286 0.000 1.053 341 A HN 1.130 nan 8.150 nan 0.000 0.510 342 G N -0.621 108.419 108.800 0.401 0.000 2.723 342 G HA2 0.521 4.487 3.960 0.011 0.000 0.295 342 G HA3 0.521 4.487 3.960 0.011 0.000 0.295 342 G C -1.354 173.741 174.900 0.325 0.000 1.464 342 G CA -0.136 45.069 45.100 0.176 0.000 1.012 342 G HN 0.288 nan 8.290 nan 0.000 0.522 343 H N 4.134 123.132 119.070 -0.120 0.000 3.021 343 H HA 0.186 4.749 4.556 0.012 0.000 0.293 343 H C -0.151 174.711 175.328 -0.776 0.000 1.244 343 H CA -0.500 54.989 56.048 -0.931 0.000 1.596 343 H CB 1.081 30.306 29.762 -0.896 0.000 1.720 343 H HN 0.375 nan 8.280 nan 0.000 0.537 344 L N 2.536 123.066 121.223 -1.155 0.000 2.592 344 L HA 0.106 4.452 4.340 0.011 0.000 0.227 344 L C 0.688 177.153 176.870 -0.676 0.000 1.127 344 L CA 0.163 54.648 54.840 -0.592 0.000 0.884 344 L CB -0.031 41.956 42.059 -0.119 0.000 1.065 344 L HN 0.348 nan 8.230 nan 0.000 0.457 345 N N 0.565 118.664 118.700 -1.002 0.000 2.273 345 N HA 0.146 4.892 4.740 0.011 0.000 0.231 345 N C 0.681 175.811 175.510 -0.635 0.000 1.134 345 N CA 0.045 52.728 53.050 -0.611 0.000 0.856 345 N CB 0.691 39.095 38.487 -0.139 0.000 1.068 345 N HN 0.167 nan 8.380 nan 0.000 0.510 346 G N -0.598 107.674 108.800 -0.879 0.000 2.535 346 G HA2 0.318 4.284 3.960 0.011 0.000 0.282 346 G HA3 0.318 4.284 3.960 0.011 0.000 0.282 346 G C -0.182 174.597 174.900 -0.200 0.000 1.350 346 G CA -0.382 44.433 45.100 -0.475 0.000 1.039 346 G HN 0.008 nan 8.290 nan 0.000 0.509 347 V N 0.219 120.072 119.914 -0.103 0.000 2.529 347 V HA 0.010 4.136 4.120 0.011 0.000 0.292 347 V C -0.205 175.677 176.094 -0.353 0.000 1.028 347 V CA -0.128 62.029 62.300 -0.238 0.000 1.074 347 V CB 0.504 32.088 31.823 -0.399 0.000 0.958 347 V HN 0.485 nan 8.190 nan 0.000 0.481 348 Y N 6.303 126.399 120.300 -0.340 0.000 2.584 348 Y HA 0.270 4.827 4.550 0.012 0.000 0.351 348 Y C -0.336 175.365 175.900 -0.331 0.000 1.030 348 Y CA -0.152 57.818 58.100 -0.217 0.000 1.332 348 Y CB -0.009 38.389 38.460 -0.102 0.000 1.148 348 Y HN 0.563 nan 8.280 nan 0.000 0.528 349 Y N 4.463 124.579 120.300 -0.307 0.000 2.335 349 Y HA 0.221 4.778 4.550 0.012 0.000 0.339 349 Y C 0.338 176.058 175.900 -0.300 0.000 0.987 349 Y CA -0.764 57.181 58.100 -0.258 0.000 1.140 349 Y CB 0.902 39.123 38.460 -0.398 0.000 1.173 349 Y HN 0.483 nan 8.280 nan 0.000 0.486 350 Q N 1.831 121.594 119.800 -0.061 0.000 2.311 350 Q HA 0.306 4.652 4.340 0.011 0.000 0.272 350 Q C 0.956 176.564 176.000 -0.653 0.000 1.012 350 Q CA 1.267 56.916 55.803 -0.256 0.000 0.891 350 Q CB 0.398 29.106 28.738 -0.051 0.000 1.201 350 Q HN 1.098 nan 8.270 nan 0.000 0.391 351 G N 2.328 110.204 108.800 -1.541 0.000 2.234 351 G HA2 -0.298 3.669 3.960 0.011 0.000 0.235 351 G HA3 -0.298 3.669 3.960 0.011 0.000 0.235 351 G C 0.691 174.685 174.900 -1.510 0.000 0.997 351 G CA 0.215 44.503 45.100 -1.354 0.000 0.623 351 G HN 1.532 nan 8.290 nan 0.000 0.514 352 G N -1.146 106.794 108.800 -1.433 0.000 5.005 352 G HA2 -0.107 3.860 3.960 0.011 0.000 0.251 352 G HA3 -0.107 3.860 3.960 0.011 0.000 0.251 352 G C 0.575 175.120 174.900 -0.592 0.000 1.536 352 G CA 0.766 45.191 45.100 -1.124 0.000 1.060 352 G HN 1.697 nan 8.290 nan 0.000 0.683 353 T N 2.527 116.869 114.554 -0.353 0.000 2.902 353 T HA 0.527 4.884 4.350 0.011 0.000 0.301 353 T C -0.244 174.466 174.700 0.016 0.000 1.012 353 T CA 1.300 63.372 62.100 -0.048 0.000 1.151 353 T CB 0.277 69.147 68.868 0.004 0.000 0.946 353 T HN 1.138 nan 8.240 nan 0.000 0.542 354 Y N -0.165 120.067 120.300 -0.114 0.000 2.571 354 Y HA 0.698 5.255 4.550 0.013 0.000 0.341 354 Y C -0.266 175.546 175.900 -0.147 0.000 1.076 354 Y CA -1.582 56.394 58.100 -0.206 0.000 1.029 354 Y CB 0.740 38.866 38.460 -0.557 0.000 1.308 354 Y HN 0.598 nan 8.280 nan 0.000 0.461 355 S N 1.118 116.703 115.700 -0.191 0.000 2.722 355 S HA 0.346 4.822 4.470 0.011 0.000 0.292 355 S C 0.699 174.992 174.600 -0.511 0.000 1.135 355 S CA -0.688 57.221 58.200 -0.485 0.000 1.003 355 S CB 1.899 64.897 63.200 -0.336 0.000 1.067 355 S HN 0.938 nan 8.310 nan 0.000 0.546 356 K N -0.032 119.867 120.400 -0.836 0.000 2.280 356 K HA -0.056 4.271 4.320 0.011 0.000 0.202 356 K C 1.891 178.378 176.600 -0.188 0.000 1.047 356 K CA 1.066 57.032 56.287 -0.536 0.000 0.942 356 K CB -0.675 31.512 32.500 -0.522 0.000 0.739 356 K HN 0.731 nan 8.250 nan 0.000 0.457 357 A N 0.285 122.994 122.820 -0.185 0.000 1.970 357 A HA -0.037 4.290 4.320 0.011 0.000 0.216 357 A C 1.906 179.476 177.584 -0.023 0.000 1.170 357 A CA 1.306 53.283 52.037 -0.099 0.000 0.645 357 A CB -0.261 18.677 19.000 -0.104 0.000 0.816 357 A HN 0.293 nan 8.150 nan 0.000 0.447 358 S N -0.601 115.112 115.700 0.022 0.000 2.528 358 S HA -0.031 4.445 4.470 0.011 0.000 0.244 358 S C 0.843 175.558 174.600 0.190 0.000 0.982 358 S CA 1.362 59.636 58.200 0.123 0.000 0.953 358 S CB -0.399 62.894 63.200 0.155 0.000 0.754 358 S HN 0.657 nan 8.310 nan 0.000 0.529 359 T N 0.806 115.436 114.554 0.126 0.000 3.089 359 T HA 0.361 4.717 4.350 0.011 0.000 0.340 359 T C -2.582 172.067 174.700 -0.085 0.000 1.008 359 T CA -1.822 60.340 62.100 0.103 0.000 1.096 359 T CB 1.118 70.132 68.868 0.244 0.000 1.024 359 T HN -0.235 nan 8.240 nan 0.000 0.477 360 P HA -0.117 nan 4.420 nan 0.000 0.219 360 P C 0.786 177.939 177.300 -0.246 0.000 1.153 360 P CA 1.213 64.233 63.100 -0.133 0.000 0.865 360 P CB 0.150 31.805 31.700 -0.076 0.000 0.788 361 N N -1.380 117.003 118.700 -0.528 0.000 2.378 361 N HA 0.107 4.854 4.740 0.011 0.000 0.243 361 N C 0.778 175.896 175.510 -0.652 0.000 1.137 361 N CA 0.574 53.245 53.050 -0.632 0.000 0.862 361 N CB -0.151 37.953 38.487 -0.638 0.000 1.116 361 N HN 0.076 nan 8.380 nan 0.000 0.499 362 G N 1.135 109.718 108.800 -0.362 0.000 2.269 362 G HA2 -0.315 3.652 3.960 0.011 0.000 0.277 362 G HA3 -0.315 3.652 3.960 0.011 0.000 0.277 362 G C -0.296 174.669 174.900 0.108 0.000 1.008 362 G CA 0.386 45.428 45.100 -0.095 0.000 0.774 362 G HN 0.404 nan 8.290 nan 0.000 0.511 363 Y N 0.863 121.267 120.300 0.173 0.000 2.442 363 Y HA 0.337 4.893 4.550 0.009 0.000 0.330 363 Y C 0.966 176.990 175.900 0.208 0.000 1.129 363 Y CA -1.651 56.530 58.100 0.134 0.000 1.365 363 Y CB 0.570 39.096 38.460 0.109 0.000 1.233 363 Y HN 0.329 nan 8.280 nan 0.000 0.529 364 D N 2.675 123.165 120.400 0.149 0.000 2.494 364 D HA -0.002 4.644 4.640 0.011 0.000 0.217 364 D C -0.153 176.202 176.300 0.093 0.000 1.153 364 D CA -0.481 53.424 54.000 -0.158 0.000 0.954 364 D CB -0.135 40.196 40.800 -0.781 0.000 1.034 364 D HN 0.687 nan 8.370 nan 0.000 0.518 365 N N 1.267 120.140 118.700 0.289 0.000 2.273 365 N HA 0.124 4.870 4.740 0.011 0.000 0.231 365 N C 0.735 176.427 175.510 0.302 0.000 1.134 365 N CA -0.588 52.616 53.050 0.256 0.000 0.856 365 N CB 0.420 39.065 38.487 0.263 0.000 1.068 365 N HN 0.313 nan 8.380 nan 0.000 0.510 366 G N 0.388 109.345 108.800 0.261 0.000 2.525 366 G HA2 0.398 4.365 3.960 0.011 0.000 0.276 366 G HA3 0.398 4.365 3.960 0.011 0.000 0.276 366 G C -0.165 174.817 174.900 0.136 0.000 1.388 366 G CA -0.708 44.465 45.100 0.121 0.000 1.050 366 G HN 0.283 nan 8.290 nan 0.000 0.520 367 I N 1.316 121.908 120.570 0.037 0.000 2.268 367 I HA 0.237 4.413 4.170 0.011 0.000 0.290 367 I C 0.063 176.256 176.117 0.125 0.000 1.125 367 I CA 0.017 61.293 61.300 -0.039 0.000 1.236 367 I CB -0.237 37.699 38.000 -0.108 0.000 1.469 367 I HN 0.298 nan 8.210 nan 0.000 0.512 368 I N 1.778 122.460 120.570 0.187 0.000 2.750 368 I HA 0.565 4.741 4.170 0.011 0.000 0.308 368 I C -0.998 175.342 176.117 0.372 0.000 1.016 368 I CA -0.545 60.921 61.300 0.277 0.000 1.098 368 I CB 2.506 40.644 38.000 0.229 0.000 1.279 368 I HN 0.520 nan 8.210 nan 0.000 0.454 369 W N 5.285 126.668 121.300 0.138 0.000 2.451 369 W HA 0.463 5.132 4.660 0.014 0.000 0.285 369 W C 0.385 176.928 176.519 0.040 0.000 1.024 369 W CA -0.525 56.892 57.345 0.119 0.000 1.421 369 W CB 2.106 31.660 29.460 0.156 0.000 1.319 369 W HN 0.943 nan 8.180 nan 0.000 0.366 370 A N 1.950 124.625 122.820 -0.241 0.000 2.054 370 A HA -0.315 4.011 4.320 0.011 0.000 0.223 370 A C 1.931 179.140 177.584 -0.625 0.000 1.169 370 A CA 3.038 54.706 52.037 -0.616 0.000 0.655 370 A CB -0.715 17.554 19.000 -1.218 0.000 0.812 370 A HN 0.593 nan 8.150 nan 0.000 0.462 371 T N -6.010 108.351 114.554 -0.322 0.000 3.023 371 T HA -0.090 4.267 4.350 0.011 0.000 0.266 371 T C 1.444 176.298 174.700 0.256 0.000 1.093 371 T CA 1.124 63.226 62.100 0.003 0.000 1.129 371 T CB -0.180 68.708 68.868 0.033 0.000 0.899 371 T HN 0.626 nan 8.240 nan 0.000 0.491 372 W N 1.787 123.168 121.300 0.135 0.000 2.728 372 W HA 0.458 5.124 4.660 0.010 0.000 0.270 372 W C 0.097 176.630 176.519 0.024 0.000 1.150 372 W CA 0.027 57.446 57.345 0.123 0.000 1.518 372 W CB 0.521 30.093 29.460 0.187 0.000 1.069 372 W HN -0.142 nan 8.180 nan 0.000 0.590 373 K N -0.158 120.248 120.400 0.009 0.000 2.444 373 K HA 0.249 4.575 4.320 0.011 0.000 0.252 373 K C -0.422 176.138 176.600 -0.067 0.000 0.993 373 K CA -0.706 55.466 56.287 -0.192 0.000 0.847 373 K CB 1.013 33.337 32.500 -0.293 0.000 1.340 373 K HN -0.301 nan 8.250 nan 0.000 0.446 374 T N 0.602 115.126 114.554 -0.051 0.000 2.900 374 T HA 0.015 4.371 4.350 0.011 0.000 0.307 374 T C 1.465 176.150 174.700 -0.025 0.000 1.065 374 T CA 0.024 62.122 62.100 -0.003 0.000 1.105 374 T CB 0.423 69.331 68.868 0.067 0.000 0.979 374 T HN 0.599 nan 8.240 nan 0.000 0.544 375 R N 2.039 122.443 120.500 -0.160 0.000 2.249 375 R HA -0.086 4.260 4.340 0.011 0.000 0.230 375 R C 0.646 176.489 176.300 -0.762 0.000 1.121 375 R CA 1.239 57.108 56.100 -0.384 0.000 0.997 375 R CB -0.327 29.643 30.300 -0.549 0.000 0.867 375 R HN 0.733 nan 8.270 nan 0.000 0.465 376 W N 0.198 121.371 121.300 -0.212 0.000 3.086 376 W HA 0.278 4.941 4.660 0.006 0.000 0.436 376 W C -0.617 175.691 176.519 -0.351 0.000 0.939 376 W CA -0.924 55.983 57.345 -0.731 0.000 2.108 376 W CB 0.180 29.306 29.460 -0.557 0.000 1.093 376 W HN -0.014 nan 8.180 nan 0.000 0.783 377 Y N 0.706 121.034 120.300 0.046 0.000 2.329 377 Y HA 0.483 5.039 4.550 0.010 0.000 0.328 377 Y C -0.311 175.798 175.900 0.347 0.000 0.992 377 Y CA -1.048 57.175 58.100 0.205 0.000 1.151 377 Y CB 1.417 39.923 38.460 0.077 0.000 1.150 377 Y HN -0.294 nan 8.280 nan 0.000 0.450 378 S N 6.804 122.564 115.700 0.100 0.000 2.462 378 S HA 0.554 5.030 4.470 0.011 0.000 0.294 378 S C -0.253 174.410 174.600 0.105 0.000 1.144 378 S CA -0.845 57.422 58.200 0.113 0.000 1.088 378 S CB 0.217 63.429 63.200 0.020 0.000 1.009 378 S HN 0.631 nan 8.310 nan 0.000 0.484 379 M N 3.619 123.312 119.600 0.154 0.000 2.226 379 M HA 0.232 4.718 4.480 0.011 0.000 0.324 379 M C 1.167 177.347 176.300 -0.200 0.000 1.112 379 M CA -0.058 55.310 55.300 0.113 0.000 1.176 379 M CB 0.213 32.883 32.600 0.117 0.000 1.430 379 M HN 0.708 nan 8.290 nan 0.000 0.462 380 K N 1.529 121.563 120.400 -0.609 0.000 2.098 380 K HA 0.107 4.433 4.320 0.011 0.000 0.203 380 K C -0.160 176.209 176.600 -0.385 0.000 1.051 380 K CA 1.402 57.032 56.287 -1.097 0.000 0.957 380 K CB 0.626 32.222 32.500 -1.506 0.000 0.738 380 K HN 0.589 nan 8.250 nan 0.000 0.447 381 K N -0.128 120.125 120.400 -0.245 0.000 2.527 381 K HA 0.291 4.617 4.320 0.011 0.000 0.260 381 K C -1.440 175.077 176.600 -0.138 0.000 0.937 381 K CA -0.633 55.568 56.287 -0.143 0.000 0.826 381 K CB 2.181 34.588 32.500 -0.155 0.000 1.359 381 K HN 0.224 nan 8.250 nan 0.000 0.434 382 T N -1.600 112.866 114.554 -0.147 0.000 2.916 382 T HA 0.606 4.962 4.350 0.011 0.000 0.305 382 T C -0.818 173.752 174.700 -0.217 0.000 1.119 382 T CA -0.590 61.400 62.100 -0.184 0.000 1.008 382 T CB 1.854 70.624 68.868 -0.162 0.000 1.129 382 T HN 0.395 nan 8.240 nan 0.000 0.480 383 T N 3.181 117.575 114.554 -0.266 0.000 2.971 383 T HA 0.567 4.924 4.350 0.011 0.000 0.304 383 T C -0.683 173.793 174.700 -0.372 0.000 1.038 383 T CA -0.719 61.197 62.100 -0.306 0.000 1.007 383 T CB 1.368 70.061 68.868 -0.291 0.000 1.055 383 T HN 0.730 nan 8.240 nan 0.000 0.451 384 M N 4.163 123.473 119.600 -0.482 0.000 2.085 384 M HA 0.459 4.946 4.480 0.011 0.000 0.309 384 M C -0.387 175.370 176.300 -0.904 0.000 0.947 384 M CA -0.724 54.162 55.300 -0.690 0.000 0.918 384 M CB 1.555 33.662 32.600 -0.820 0.000 1.504 384 M HN 0.568 nan 8.290 nan 0.000 0.420 385 K N 3.871 123.966 120.400 -0.508 0.000 2.482 385 K HA 0.890 5.216 4.320 0.011 0.000 0.257 385 K C -1.248 175.454 176.600 0.170 0.000 0.969 385 K CA -0.962 55.234 56.287 -0.152 0.000 0.842 385 K CB 2.524 34.994 32.500 -0.050 0.000 1.359 385 K HN 0.762 nan 8.250 nan 0.000 0.441 386 I N -1.232 119.565 120.570 0.378 0.000 2.646 386 I HA 0.708 4.884 4.170 0.011 0.000 0.299 386 I C -0.952 175.399 176.117 0.390 0.000 1.036 386 I CA -1.207 60.338 61.300 0.409 0.000 1.074 386 I CB 1.901 40.090 38.000 0.314 0.000 1.258 386 I HN 0.761 nan 8.210 nan 0.000 0.430 387 I N 4.220 124.958 120.570 0.280 0.000 2.841 387 I HA 0.472 4.649 4.170 0.011 0.000 0.298 387 I C -2.708 173.414 176.117 0.009 0.000 1.304 387 I CA -2.176 59.083 61.300 -0.069 0.000 1.019 387 I CB 3.388 40.838 38.000 -0.916 0.000 1.282 387 I HN 0.417 nan 8.210 nan 0.000 0.432 388 P HA -0.011 nan 4.420 nan 0.000 0.262 388 P C 0.223 177.449 177.300 -0.124 0.000 1.182 388 P CA 0.264 63.200 63.100 -0.273 0.000 0.761 388 P CB 0.240 31.762 31.700 -0.296 0.000 0.795 389 F N 5.515 125.368 119.950 -0.162 0.000 2.147 389 F HA -0.302 4.232 4.527 0.011 0.000 0.301 389 F C 1.687 177.430 175.800 -0.096 0.000 1.084 389 F CA 2.378 60.326 58.000 -0.087 0.000 1.268 389 F CB -0.933 38.045 39.000 -0.038 0.000 1.009 389 F HN 0.424 nan 8.300 nan 0.000 0.486 390 N N -0.567 117.982 118.700 -0.251 0.000 2.519 390 N HA -0.165 4.582 4.740 0.011 0.000 0.186 390 N C 1.289 176.604 175.510 -0.326 0.000 1.062 390 N CA 0.648 53.502 53.050 -0.327 0.000 0.910 390 N CB -0.305 38.086 38.487 -0.160 0.000 0.958 390 N HN 0.101 nan 8.380 nan 0.000 0.445 391 R N 0.198 120.506 120.500 -0.319 0.000 2.323 391 R HA 0.212 4.559 4.340 0.011 0.000 0.198 391 R C 0.434 176.561 176.300 -0.287 0.000 0.988 391 R CA 0.097 56.015 56.100 -0.303 0.000 1.041 391 R CB -0.427 29.642 30.300 -0.385 0.000 0.926 391 R HN 0.398 nan 8.270 nan 0.000 0.476 392 L N 0.000 121.016 121.223 -0.345 0.000 2.949 392 L HA 0.000 4.346 4.340 0.011 0.000 0.249 392 L CA 0.000 54.682 54.840 -0.264 0.000 0.813 392 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502