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 3b3f_1_C DATA FIRST_RESID 142 DATA SEQUENCE TEESSAVQYF QFYGYLSQQQ NMMQDYVRTG TYQRAILQNH TDFKDKIVLD DATA SEQUENCE VGCGSGILSF FAAQAGARKI YAVEASTMAQ HAEVLVKSNN LTDRIVVIPG DATA SEQUENCE KVEEVSLPEQ VDIIISEPMG YMLFNERMLE SYLHAKKYLK PSGNMFPTIG DATA SEQUENCE DVHLAPFTDE QLYMEQFTKA NFWYQPSFHG VDLSALRGAA VDEYFRQPVV DATA SEQUENCE DTFDIRILMA KSVKYTVNFL EAKEGDLHRI EIPFKFHMLH SGLVHGLAFW DATA SEQUENCE FDVAFIGSIM TVWLSTAPTE PLTHWYQVRC LFQSPLFAKA GDTLSGTCLL DATA SEQUENCE IANKRQSYDI SIVAQVDQTG SKSSNLLDLK NPFFRYT 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 142 T HA 0.000 nan 4.350 nan 0.000 0.228 142 T C 0.000 174.694 174.700 -0.011 0.000 1.109 142 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 142 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 143 E N 1.389 121.581 120.200 -0.013 0.000 2.256 143 E HA 0.085 4.434 4.350 -0.001 0.000 0.198 143 E C 1.425 178.023 176.600 -0.004 0.000 0.908 143 E CA 0.364 56.751 56.400 -0.023 0.000 0.915 143 E CB 0.275 29.953 29.700 -0.037 0.000 0.890 143 E HN 0.657 nan 8.360 nan 0.000 0.484 144 E N 0.683 120.890 120.200 0.012 0.000 2.347 144 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 144 E C 1.958 178.590 176.600 0.054 0.000 1.008 144 E CA 1.111 57.533 56.400 0.037 0.000 0.852 144 E CB 0.187 29.906 29.700 0.032 0.000 0.783 144 E HN 0.183 nan 8.360 nan 0.000 0.505 145 S N -0.055 115.670 115.700 0.041 0.000 2.470 145 S HA -0.029 4.440 4.470 -0.001 0.000 0.222 145 S C 2.051 176.684 174.600 0.054 0.000 1.024 145 S CA 0.639 58.869 58.200 0.051 0.000 0.931 145 S CB 0.361 63.584 63.200 0.037 0.000 0.791 145 S HN 0.111 nan 8.310 nan 0.000 0.513 146 S N 2.013 117.733 115.700 0.033 0.000 2.382 146 S HA 0.064 4.533 4.470 -0.001 0.000 0.228 146 S C 2.023 176.649 174.600 0.043 0.000 1.027 146 S CA 1.169 59.384 58.200 0.024 0.000 0.991 146 S CB -0.826 62.367 63.200 -0.013 0.000 0.823 146 S HN 0.796 nan 8.310 nan 0.000 0.469 147 A N 0.536 123.384 122.820 0.047 0.000 2.119 147 A HA 0.173 4.492 4.320 -0.001 0.000 0.217 147 A C 2.191 179.915 177.584 0.233 0.000 1.153 147 A CA 1.104 53.196 52.037 0.093 0.000 0.692 147 A CB -0.616 18.465 19.000 0.135 0.000 0.799 147 A HN 0.451 nan 8.150 nan 0.000 0.458 148 V N -0.176 119.847 119.914 0.181 0.000 2.229 148 V HA -0.309 3.810 4.120 -0.001 0.000 0.243 148 V C 2.658 178.860 176.094 0.180 0.000 1.042 148 V CA 2.180 64.592 62.300 0.186 0.000 1.000 148 V CB -0.829 31.067 31.823 0.122 0.000 0.637 148 V HN 0.722 nan 8.190 nan 0.000 0.446 149 Q N -1.132 118.749 119.800 0.134 0.000 2.173 149 Q HA -0.309 4.031 4.340 -0.001 0.000 0.208 149 Q C 2.196 178.279 176.000 0.138 0.000 0.989 149 Q CA 2.700 58.577 55.803 0.123 0.000 0.872 149 Q CB -0.269 28.518 28.738 0.081 0.000 0.909 149 Q HN 0.794 nan 8.270 nan 0.000 0.420 150 Y N -0.511 119.770 120.300 -0.031 0.000 2.153 150 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 150 Y C 1.591 177.479 175.900 -0.019 0.000 1.127 150 Y CA 1.733 59.749 58.100 -0.141 0.000 1.131 150 Y CB -0.374 37.877 38.460 -0.349 0.000 0.995 150 Y HN 0.073 nan 8.280 nan 0.000 0.505 151 F N 0.565 120.669 119.950 0.256 0.000 2.456 151 F HA -0.074 4.451 4.527 -0.004 0.000 0.298 151 F C 2.345 178.220 175.800 0.124 0.000 1.104 151 F CA 1.001 59.109 58.000 0.180 0.000 1.435 151 F CB -0.740 38.380 39.000 0.201 0.000 1.078 151 F HN 0.117 nan 8.300 nan 0.000 0.546 152 Q N -0.565 119.395 119.800 0.267 0.000 2.084 152 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 152 Q C 2.176 178.311 176.000 0.226 0.000 0.978 152 Q CA 1.788 57.702 55.803 0.185 0.000 0.844 152 Q CB -0.531 28.314 28.738 0.179 0.000 0.898 152 Q HN 0.477 nan 8.270 nan 0.000 0.426 153 F N -0.085 119.878 119.950 0.022 0.000 2.095 153 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 153 F C 1.509 177.239 175.800 -0.116 0.000 1.104 153 F CA 1.452 59.390 58.000 -0.102 0.000 1.232 153 F CB -0.117 38.631 39.000 -0.421 0.000 0.987 153 F HN 0.027 nan 8.300 nan 0.000 0.475 154 Y N 0.232 120.601 120.300 0.115 0.000 2.544 154 Y HA 0.169 4.717 4.550 -0.002 0.000 0.286 154 Y C 2.460 178.365 175.900 0.008 0.000 1.141 154 Y CA 0.617 58.729 58.100 0.019 0.000 1.299 154 Y CB -0.945 37.532 38.460 0.027 0.000 1.030 154 Y HN 0.134 nan 8.280 nan 0.000 0.543 155 G N -1.608 107.264 108.800 0.121 0.000 2.598 155 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 155 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 155 G C -0.089 174.740 174.900 -0.118 0.000 1.131 155 G CA -0.036 45.056 45.100 -0.014 0.000 0.785 155 G HN 0.226 nan 8.290 nan 0.000 0.539 156 Y N 0.235 120.484 120.300 -0.085 0.000 2.359 156 Y HA 0.285 4.834 4.550 -0.002 0.000 0.334 156 Y C 1.545 177.386 175.900 -0.098 0.000 1.058 156 Y CA -0.591 57.438 58.100 -0.118 0.000 1.244 156 Y CB 1.362 39.673 38.460 -0.247 0.000 1.187 156 Y HN -0.138 nan 8.280 nan 0.000 0.510 157 L N 1.520 122.783 121.223 0.067 0.000 2.079 157 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 157 L C 2.360 179.214 176.870 -0.025 0.000 1.081 157 L CA 1.753 56.592 54.840 -0.000 0.000 0.752 157 L CB -0.503 41.513 42.059 -0.072 0.000 0.896 157 L HN 0.773 nan 8.230 nan 0.000 0.433 158 S N -1.206 114.482 115.700 -0.020 0.000 2.419 158 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 158 S C 1.879 176.391 174.600 -0.146 0.000 1.016 158 S CA 0.806 58.957 58.200 -0.082 0.000 0.974 158 S CB -0.208 62.932 63.200 -0.099 0.000 0.786 158 S HN 0.426 nan 8.310 nan 0.000 0.492 159 Q N 0.594 120.278 119.800 -0.194 0.000 2.163 159 Q HA 0.109 4.448 4.340 -0.001 0.000 0.198 159 Q C 2.402 178.329 176.000 -0.121 0.000 0.954 159 Q CA 0.882 56.507 55.803 -0.296 0.000 0.851 159 Q CB -0.432 27.876 28.738 -0.717 0.000 0.928 159 Q HN 0.617 nan 8.270 nan 0.000 0.459 160 Q N 0.876 120.648 119.800 -0.047 0.000 2.050 160 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 160 Q C 2.018 177.978 176.000 -0.067 0.000 0.980 160 Q CA 1.356 57.150 55.803 -0.015 0.000 0.840 160 Q CB -0.303 28.440 28.738 0.009 0.000 0.898 160 Q HN 0.510 nan 8.270 nan 0.000 0.424 161 Q N 0.821 120.578 119.800 -0.072 0.000 2.112 161 Q HA -0.245 4.095 4.340 -0.001 0.000 0.206 161 Q C 1.837 177.775 176.000 -0.103 0.000 0.987 161 Q CA 1.825 57.582 55.803 -0.077 0.000 0.858 161 Q CB -0.097 28.600 28.738 -0.068 0.000 0.905 161 Q HN 0.304 nan 8.270 nan 0.000 0.420 162 N N -0.377 118.246 118.700 -0.128 0.000 2.061 162 N HA -0.193 4.546 4.740 -0.001 0.000 0.193 162 N C 1.723 177.061 175.510 -0.288 0.000 1.030 162 N CA 2.241 55.193 53.050 -0.163 0.000 0.856 162 N CB -0.120 38.275 38.487 -0.153 0.000 1.023 162 N HN 0.311 nan 8.380 nan 0.000 0.424 163 M N -0.778 118.615 119.600 -0.346 0.000 2.099 163 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 163 M C 2.201 178.342 176.300 -0.266 0.000 1.067 163 M CA 1.365 56.362 55.300 -0.505 0.000 1.124 163 M CB -0.272 32.111 32.600 -0.361 0.000 1.353 163 M HN 0.200 nan 8.290 nan 0.000 0.410 164 M N -0.148 119.365 119.600 -0.147 0.000 2.108 164 M HA -0.246 4.233 4.480 -0.001 0.000 0.261 164 M C 2.078 178.362 176.300 -0.027 0.000 1.066 164 M CA 1.804 57.064 55.300 -0.066 0.000 1.107 164 M CB -0.456 32.114 32.600 -0.049 0.000 1.356 164 M HN 0.274 nan 8.290 nan 0.000 0.406 165 Q N -0.121 119.653 119.800 -0.043 0.000 2.437 165 Q HA -0.114 4.225 4.340 -0.001 0.000 0.210 165 Q C 0.225 176.240 176.000 0.025 0.000 0.972 165 Q CA 0.291 56.094 55.803 0.001 0.000 0.903 165 Q CB -0.209 28.517 28.738 -0.020 0.000 0.967 165 Q HN 0.323 nan 8.270 nan 0.000 0.486 166 D N -0.232 120.151 120.400 -0.028 0.000 2.367 166 D HA -0.090 4.549 4.640 -0.001 0.000 0.255 166 D C 0.272 176.635 176.300 0.105 0.000 1.300 166 D CA 0.037 54.052 54.000 0.025 0.000 0.959 166 D CB 0.177 40.960 40.800 -0.028 0.000 1.064 166 D HN 0.164 nan 8.370 nan 0.000 0.509 167 Y N 3.823 124.140 120.300 0.029 0.000 2.181 167 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 167 Y C 1.905 177.847 175.900 0.071 0.000 1.146 167 Y CA 1.369 59.495 58.100 0.043 0.000 1.164 167 Y CB 0.048 38.520 38.460 0.020 0.000 0.982 167 Y HN 0.279 nan 8.280 nan 0.000 0.515 168 V N 1.667 121.693 119.914 0.186 0.000 2.287 168 V HA -0.354 3.765 4.120 -0.001 0.000 0.248 168 V C 2.652 178.819 176.094 0.121 0.000 1.053 168 V CA 2.416 64.795 62.300 0.132 0.000 1.027 168 V CB -0.831 31.083 31.823 0.152 0.000 0.646 168 V HN 0.420 nan 8.190 nan 0.000 0.447 169 R N 0.238 120.869 120.500 0.217 0.000 2.061 169 R HA -0.145 4.194 4.340 -0.001 0.000 0.230 169 R C 2.267 178.761 176.300 0.323 0.000 1.140 169 R CA 2.383 58.709 56.100 0.376 0.000 0.940 169 R CB -0.967 29.629 30.300 0.493 0.000 0.839 169 R HN 0.519 nan 8.270 nan 0.000 0.429 170 T N 0.193 114.842 114.554 0.157 0.000 2.746 170 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 170 T C 1.830 176.524 174.700 -0.011 0.000 1.039 170 T CA 1.467 63.655 62.100 0.145 0.000 1.142 170 T CB -0.622 68.307 68.868 0.101 0.000 0.866 170 T HN 0.593 nan 8.240 nan 0.000 0.444 171 G N 1.053 109.678 108.800 -0.292 0.000 2.408 171 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 171 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 171 G C 1.714 176.435 174.900 -0.300 0.000 1.150 171 G CA 1.337 46.129 45.100 -0.513 0.000 0.776 171 G HN 0.448 nan 8.290 nan 0.000 0.542 172 T N 0.165 114.628 114.554 -0.152 0.000 2.777 172 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 172 T C 2.053 176.586 174.700 -0.279 0.000 1.040 172 T CA 1.126 63.145 62.100 -0.136 0.000 1.141 172 T CB -0.356 68.505 68.868 -0.012 0.000 0.868 172 T HN 0.313 nan 8.240 nan 0.000 0.444 173 Y N 1.570 121.729 120.300 -0.235 0.000 2.114 173 Y HA -0.222 4.327 4.550 -0.001 0.000 0.282 173 Y C 2.917 178.596 175.900 -0.368 0.000 1.165 173 Y CA 1.668 59.583 58.100 -0.309 0.000 1.148 173 Y CB -0.339 38.151 38.460 0.051 0.000 0.972 173 Y HN 0.219 nan 8.280 nan 0.000 0.504 174 Q N 0.120 119.686 119.800 -0.389 0.000 2.061 174 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 174 Q C 2.333 178.074 176.000 -0.432 0.000 0.984 174 Q CA 1.700 57.023 55.803 -0.801 0.000 0.846 174 Q CB -0.094 27.899 28.738 -1.243 0.000 0.902 174 Q HN 0.441 nan 8.270 nan 0.000 0.421 175 R N -0.313 119.991 120.500 -0.327 0.000 2.080 175 R HA -0.164 4.175 4.340 -0.001 0.000 0.236 175 R C 2.359 178.555 176.300 -0.174 0.000 1.137 175 R CA 1.245 57.221 56.100 -0.205 0.000 0.943 175 R CB -0.493 29.712 30.300 -0.159 0.000 0.846 175 R HN 0.308 nan 8.270 nan 0.000 0.431 176 A N 1.207 123.851 122.820 -0.293 0.000 1.892 176 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 176 A C 2.165 179.787 177.584 0.063 0.000 1.188 176 A CA 1.586 53.450 52.037 -0.288 0.000 0.631 176 A CB -0.576 17.824 19.000 -1.000 0.000 0.822 176 A HN 0.234 nan 8.150 nan 0.000 0.447 177 I N -0.894 119.659 120.570 -0.028 0.000 2.286 177 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 177 I C 2.332 178.357 176.117 -0.153 0.000 1.104 177 I CA 0.938 62.159 61.300 -0.131 0.000 1.397 177 I CB -0.254 37.527 38.000 -0.365 0.000 1.072 177 I HN 0.258 nan 8.210 nan 0.000 0.417 178 L N -0.166 120.994 121.223 -0.105 0.000 2.131 178 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 178 L C 2.442 179.387 176.870 0.126 0.000 1.087 178 L CA 1.136 55.970 54.840 -0.010 0.000 0.767 178 L CB -0.416 41.604 42.059 -0.065 0.000 0.917 178 L HN 0.238 nan 8.230 nan 0.000 0.441 179 Q N -0.210 119.641 119.800 0.086 0.000 2.369 179 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 179 Q C 0.376 176.433 176.000 0.095 0.000 0.963 179 Q CA 0.589 56.462 55.803 0.117 0.000 0.894 179 Q CB 0.201 28.976 28.738 0.060 0.000 0.965 179 Q HN 0.417 nan 8.270 nan 0.000 0.475 180 N N 0.494 119.278 118.700 0.139 0.000 2.761 180 N HA 0.011 4.751 4.740 -0.001 0.000 0.317 180 N C 0.406 175.988 175.510 0.120 0.000 1.546 180 N CA 0.019 53.134 53.050 0.109 0.000 1.015 180 N CB 0.336 39.019 38.487 0.327 0.000 1.343 180 N HN 0.439 nan 8.380 nan 0.000 0.504 181 H N -0.654 118.521 119.070 0.175 0.000 2.421 181 H HA -0.091 4.464 4.556 -0.001 0.000 0.298 181 H C 1.417 176.844 175.328 0.166 0.000 1.087 181 H CA 1.668 57.821 56.048 0.175 0.000 1.330 181 H CB -0.510 29.305 29.762 0.089 0.000 1.388 181 H HN 0.156 nan 8.280 nan 0.000 0.526 182 T N -0.873 113.623 114.554 -0.097 0.000 2.929 182 T HA -0.127 4.222 4.350 -0.001 0.000 0.271 182 T C 1.301 175.979 174.700 -0.036 0.000 1.085 182 T CA 1.198 63.293 62.100 -0.008 0.000 1.125 182 T CB -0.193 68.627 68.868 -0.081 0.000 0.874 182 T HN 0.278 nan 8.240 nan 0.000 0.494 183 D N -0.175 120.178 120.400 -0.078 0.000 2.363 183 D HA 0.141 4.781 4.640 -0.001 0.000 0.220 183 D C 0.712 176.678 176.300 -0.556 0.000 0.994 183 D CA 0.570 54.385 54.000 -0.309 0.000 0.890 183 D CB 0.030 40.566 40.800 -0.439 0.000 0.906 183 D HN 0.505 nan 8.370 nan 0.000 0.530 184 F N 0.259 120.168 119.950 -0.068 0.000 2.699 184 F HA 0.145 4.671 4.527 -0.002 0.000 0.295 184 F C 0.980 176.779 175.800 -0.001 0.000 1.052 184 F CA -0.380 57.595 58.000 -0.041 0.000 1.239 184 F CB 0.393 39.378 39.000 -0.025 0.000 1.018 184 F HN -0.442 nan 8.300 nan 0.000 0.627 185 K N 2.632 123.147 120.400 0.192 0.000 2.437 185 K HA -0.063 4.256 4.320 -0.001 0.000 0.277 185 K C -0.355 176.288 176.600 0.072 0.000 1.073 185 K CA 0.949 57.314 56.287 0.131 0.000 1.105 185 K CB -0.082 32.501 32.500 0.138 0.000 0.881 185 K HN 0.292 nan 8.250 nan 0.000 0.475 186 D N 0.906 121.342 120.400 0.060 0.000 3.077 186 D HA -0.167 4.472 4.640 -0.001 0.000 0.212 186 D C -0.303 176.009 176.300 0.020 0.000 1.125 186 D CA 1.291 55.311 54.000 0.033 0.000 0.970 186 D CB -0.915 39.900 40.800 0.026 0.000 1.110 186 D HN 0.430 nan 8.370 nan 0.000 0.419 187 K N -0.235 120.177 120.400 0.021 0.000 2.109 187 K HA 0.564 4.884 4.320 -0.001 0.000 0.243 187 K C 0.335 176.939 176.600 0.008 0.000 1.006 187 K CA -0.606 55.676 56.287 -0.008 0.000 0.917 187 K CB 1.003 33.459 32.500 -0.074 0.000 1.081 187 K HN -0.072 nan 8.250 nan 0.000 0.468 188 I N 2.345 122.920 120.570 0.008 0.000 2.339 188 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 188 I C -0.531 175.621 176.117 0.058 0.000 0.994 188 I CA -0.661 60.666 61.300 0.045 0.000 1.191 188 I CB 0.965 39.021 38.000 0.094 0.000 1.343 188 I HN 0.201 nan 8.210 nan 0.000 0.458 189 V N 6.728 126.691 119.914 0.081 0.000 2.864 189 V HA 0.528 4.647 4.120 -0.001 0.000 0.314 189 V C -0.479 175.711 176.094 0.160 0.000 1.073 189 V CA -0.882 61.484 62.300 0.111 0.000 0.956 189 V CB 2.827 34.744 31.823 0.157 0.000 1.023 189 V HN 0.524 nan 8.190 nan 0.000 0.435 190 L N 2.575 123.898 121.223 0.166 0.000 2.356 190 L HA 0.693 5.032 4.340 -0.001 0.000 0.277 190 L C -0.909 176.064 176.870 0.171 0.000 0.996 190 L CA -0.011 54.930 54.840 0.168 0.000 0.822 190 L CB 1.667 43.809 42.059 0.139 0.000 1.256 190 L HN 0.697 nan 8.230 nan 0.000 0.413 191 D N 4.074 124.549 120.400 0.125 0.000 2.412 191 D HA 0.253 4.892 4.640 -0.001 0.000 0.224 191 D C -0.968 175.389 176.300 0.094 0.000 1.093 191 D CA -0.113 53.950 54.000 0.105 0.000 0.850 191 D CB 1.356 42.173 40.800 0.027 0.000 1.046 191 D HN 0.336 nan 8.370 nan 0.000 0.507 192 V N 3.849 123.845 119.914 0.136 0.000 2.372 192 V HA 0.478 4.597 4.120 -0.001 0.000 0.261 192 V C 1.137 177.277 176.094 0.077 0.000 1.055 192 V CA 0.118 62.501 62.300 0.138 0.000 0.930 192 V CB 0.587 32.556 31.823 0.243 0.000 1.031 192 V HN 0.858 nan 8.190 nan 0.000 0.479 193 G N 4.072 112.906 108.800 0.056 0.000 2.546 193 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.285 193 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.285 193 G C 0.677 175.562 174.900 -0.024 0.000 1.105 193 G CA 0.024 45.140 45.100 0.027 0.000 1.189 193 G HN 1.316 nan 8.290 nan 0.000 0.534 194 C N 0.232 119.515 119.300 -0.028 0.000 2.456 194 C HA 0.471 4.931 4.460 -0.001 0.000 0.279 194 C C 2.797 177.748 174.990 -0.065 0.000 1.427 194 C CA 0.831 59.813 59.018 -0.060 0.000 1.778 194 C CB -1.246 26.448 27.740 -0.077 0.000 1.842 194 C HN 2.537 nan 8.230 nan 0.000 0.531 195 G N 1.874 110.648 108.800 -0.043 0.000 2.665 195 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.326 195 G HA3 -0.455 3.504 3.960 -0.001 0.000 0.326 195 G C 1.390 176.293 174.900 0.006 0.000 1.231 195 G CA 2.476 47.565 45.100 -0.018 0.000 0.992 195 G HN 1.473 nan 8.290 nan 0.000 0.549 196 S N 0.435 116.141 115.700 0.009 0.000 2.419 196 S HA 0.278 4.747 4.470 -0.001 0.000 0.233 196 S C 2.478 177.125 174.600 0.077 0.000 1.016 196 S CA 1.898 60.125 58.200 0.044 0.000 0.974 196 S CB -0.194 63.017 63.200 0.019 0.000 0.786 196 S HN 2.858 nan 8.310 nan 0.000 0.492 197 G N 0.440 109.236 108.800 -0.007 0.000 2.179 197 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.220 197 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.220 197 G C 0.475 175.302 174.900 -0.121 0.000 0.990 197 G CA 0.163 45.193 45.100 -0.117 0.000 0.646 197 G HN 0.539 nan 8.290 nan 0.000 0.517 198 I N 1.020 121.556 120.570 -0.056 0.000 2.194 198 I HA -0.099 4.070 4.170 -0.001 0.000 0.246 198 I C 2.579 178.295 176.117 -0.668 0.000 1.093 198 I CA 2.157 63.310 61.300 -0.245 0.000 1.355 198 I CB -0.128 37.694 38.000 -0.298 0.000 1.046 198 I HN 0.384 nan 8.210 nan 0.000 0.413 199 L N -0.802 120.170 121.223 -0.417 0.000 2.093 199 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 199 L C 2.469 179.243 176.870 -0.160 0.000 1.085 199 L CA 1.282 55.975 54.840 -0.245 0.000 0.755 199 L CB -0.803 41.212 42.059 -0.073 0.000 0.904 199 L HN 0.169 nan 8.230 nan 0.000 0.435 200 S N -0.130 115.432 115.700 -0.230 0.000 2.383 200 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 200 S C 1.770 176.195 174.600 -0.291 0.000 1.026 200 S CA 1.163 59.210 58.200 -0.255 0.000 0.981 200 S CB -0.291 62.688 63.200 -0.368 0.000 0.818 200 S HN 0.225 nan 8.310 nan 0.000 0.472 201 F N 1.016 120.844 119.950 -0.203 0.000 2.171 201 F HA -0.019 4.507 4.527 -0.001 0.000 0.300 201 F C 1.871 177.651 175.800 -0.032 0.000 1.090 201 F CA 0.599 58.503 58.000 -0.161 0.000 1.293 201 F CB -0.824 38.037 39.000 -0.231 0.000 1.013 201 F HN 0.161 nan 8.300 nan 0.000 0.486 202 F N 0.230 120.232 119.950 0.086 0.000 2.171 202 F HA -0.103 4.423 4.527 -0.001 0.000 0.300 202 F C 2.515 178.229 175.800 -0.144 0.000 1.090 202 F CA 0.521 58.504 58.000 -0.029 0.000 1.293 202 F CB -1.756 37.214 39.000 -0.051 0.000 1.013 202 F HN -0.040 nan 8.300 nan 0.000 0.486 203 A N 0.048 122.873 122.820 0.009 0.000 1.933 203 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 203 A C 2.476 180.055 177.584 -0.009 0.000 1.175 203 A CA 1.764 53.729 52.037 -0.119 0.000 0.628 203 A CB -1.166 17.847 19.000 0.021 0.000 0.814 203 A HN 0.287 nan 8.150 nan 0.000 0.444 204 A N -0.703 122.131 122.820 0.024 0.000 1.898 204 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 204 A C 2.089 179.711 177.584 0.063 0.000 1.181 204 A CA 1.542 53.605 52.037 0.044 0.000 0.620 204 A CB -0.574 18.458 19.000 0.053 0.000 0.819 204 A HN 0.624 nan 8.150 nan 0.000 0.442 205 Q N -0.640 119.214 119.800 0.090 0.000 2.181 205 Q HA -0.119 4.220 4.340 -0.001 0.000 0.205 205 Q C 2.103 178.122 176.000 0.032 0.000 0.980 205 Q CA 1.375 57.221 55.803 0.072 0.000 0.862 205 Q CB -0.361 28.442 28.738 0.108 0.000 0.905 205 Q HN 0.681 nan 8.270 nan 0.000 0.429 206 A N -0.220 122.604 122.820 0.006 0.000 2.235 206 A HA 0.259 4.578 4.320 -0.001 0.000 0.208 206 A C 1.413 179.056 177.584 0.098 0.000 1.172 206 A CA 0.827 52.877 52.037 0.021 0.000 0.786 206 A CB -0.196 18.732 19.000 -0.119 0.000 0.804 206 A HN 0.465 nan 8.150 nan 0.000 0.479 207 G N -1.981 106.865 108.800 0.077 0.000 2.131 207 G HA2 0.151 4.110 3.960 -0.001 0.000 0.223 207 G HA3 0.151 4.110 3.960 -0.001 0.000 0.223 207 G C 0.369 175.325 174.900 0.094 0.000 0.990 207 G CA 0.140 45.287 45.100 0.079 0.000 0.671 207 G HN 1.550 nan 8.290 nan 0.000 0.521 208 A N -0.187 122.702 122.820 0.115 0.000 2.531 208 A HA 0.595 4.914 4.320 -0.001 0.000 0.236 208 A C 1.392 179.001 177.584 0.041 0.000 1.062 208 A CA 1.303 53.406 52.037 0.110 0.000 0.760 208 A CB 0.213 19.299 19.000 0.143 0.000 0.995 208 A HN 0.619 nan 8.150 nan 0.000 0.501 209 R N 0.601 121.115 120.500 0.023 0.000 2.062 209 R HA 0.038 4.377 4.340 -0.001 0.000 0.226 209 R C 0.399 176.670 176.300 -0.049 0.000 1.125 209 R CA 1.611 57.708 56.100 -0.006 0.000 0.966 209 R CB 0.003 30.304 30.300 0.000 0.000 0.861 209 R HN 0.716 nan 8.270 nan 0.000 0.433 210 K N 0.136 120.490 120.400 -0.076 0.000 2.513 210 K HA 0.345 4.665 4.320 -0.001 0.000 0.251 210 K C -1.751 174.712 176.600 -0.229 0.000 0.939 210 K CA -0.545 55.624 56.287 -0.198 0.000 0.793 210 K CB 1.601 33.942 32.500 -0.264 0.000 1.241 210 K HN -0.031 nan 8.250 nan 0.000 0.431 211 I N 4.382 124.769 120.570 -0.305 0.000 2.410 211 I HA 0.285 4.454 4.170 -0.001 0.000 0.286 211 I C -1.138 174.765 176.117 -0.357 0.000 1.009 211 I CA -0.698 60.464 61.300 -0.229 0.000 1.111 211 I CB 1.120 39.039 38.000 -0.133 0.000 1.262 211 I HN 0.486 nan 8.210 nan 0.000 0.443 212 Y N 4.862 125.129 120.300 -0.055 0.000 2.365 212 Y HA 0.583 5.133 4.550 -0.001 0.000 0.340 212 Y C 0.605 176.460 175.900 -0.075 0.000 1.016 212 Y CA -0.660 57.393 58.100 -0.079 0.000 1.196 212 Y CB 1.213 39.610 38.460 -0.105 0.000 1.167 212 Y HN 0.596 nan 8.280 nan 0.000 0.509 213 A N 4.297 127.134 122.820 0.028 0.000 2.316 213 A HA 0.631 4.950 4.320 -0.001 0.000 0.324 213 A C -0.979 176.600 177.584 -0.008 0.000 1.375 213 A CA -0.635 51.388 52.037 -0.024 0.000 0.882 213 A CB -0.150 18.784 19.000 -0.109 0.000 1.152 213 A HN 0.543 nan 8.150 nan 0.000 0.512 214 V N 2.165 122.083 119.914 0.008 0.000 2.439 214 V HA 0.592 4.711 4.120 -0.001 0.000 0.282 214 V C -0.075 176.016 176.094 -0.005 0.000 1.039 214 V CA -0.240 62.060 62.300 -0.001 0.000 0.913 214 V CB 1.274 33.102 31.823 0.010 0.000 0.983 214 V HN 0.931 nan 8.190 nan 0.000 0.460 215 E N 3.403 123.587 120.200 -0.027 0.000 2.307 215 E HA 0.656 5.005 4.350 -0.001 0.000 0.280 215 E C 0.084 176.631 176.600 -0.088 0.000 0.900 215 E CA 0.035 56.415 56.400 -0.032 0.000 0.790 215 E CB 1.739 31.422 29.700 -0.028 0.000 1.261 215 E HN 0.564 nan 8.360 nan 0.000 0.405 216 A N 3.199 125.928 122.820 -0.151 0.000 1.935 216 A HA 0.138 4.457 4.320 -0.001 0.000 0.214 216 A C 1.174 178.540 177.584 -0.363 0.000 1.178 216 A CA 0.988 52.779 52.037 -0.410 0.000 0.640 216 A CB -0.409 18.002 19.000 -0.982 0.000 0.825 216 A HN 0.663 nan 8.150 nan 0.000 0.447 217 S N -0.371 115.252 115.700 -0.127 0.000 2.626 217 S HA 0.188 4.657 4.470 -0.001 0.000 0.257 217 S C 1.173 175.748 174.600 -0.043 0.000 1.288 217 S CA 0.561 58.775 58.200 0.024 0.000 0.980 217 S CB 0.294 63.631 63.200 0.227 0.000 0.975 217 S HN 0.642 nan 8.310 nan 0.000 0.577 218 T N -1.432 113.092 114.554 -0.050 0.000 3.163 218 T HA -0.024 4.325 4.350 -0.001 0.000 0.260 218 T C 1.428 176.006 174.700 -0.202 0.000 1.156 218 T CA 0.704 62.724 62.100 -0.133 0.000 1.072 218 T CB -0.475 68.302 68.868 -0.153 0.000 0.937 218 T HN 0.459 nan 8.240 nan 0.000 0.528 219 M N 2.301 121.845 119.600 -0.092 0.000 2.279 219 M HA 0.231 4.710 4.480 -0.001 0.000 0.264 219 M C 2.360 178.624 176.300 -0.060 0.000 1.062 219 M CA 0.557 55.835 55.300 -0.038 0.000 1.099 219 M CB -1.169 31.466 32.600 0.059 0.000 1.394 219 M HN 0.402 nan 8.290 nan 0.000 0.426 220 A N 0.106 122.880 122.820 -0.077 0.000 1.948 220 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 220 A C 1.964 179.503 177.584 -0.075 0.000 1.177 220 A CA 2.014 54.011 52.037 -0.067 0.000 0.636 220 A CB -0.765 18.191 19.000 -0.074 0.000 0.815 220 A HN 0.716 nan 8.150 nan 0.000 0.449 221 Q N -1.057 118.656 119.800 -0.145 0.000 2.172 221 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 221 Q C 1.763 177.737 176.000 -0.044 0.000 0.964 221 Q CA 1.402 57.128 55.803 -0.129 0.000 0.855 221 Q CB -0.622 28.003 28.738 -0.187 0.000 0.918 221 Q HN 0.801 nan 8.270 nan 0.000 0.444 222 H N 1.338 120.398 119.070 -0.016 0.000 2.357 222 H HA 0.104 4.659 4.556 -0.001 0.000 0.301 222 H C 2.194 177.529 175.328 0.012 0.000 1.082 222 H CA 1.292 57.336 56.048 -0.008 0.000 1.342 222 H CB -0.373 29.381 29.762 -0.014 0.000 1.389 222 H HN 0.378 nan 8.280 nan 0.000 0.511 223 A N 1.033 123.930 122.820 0.128 0.000 1.940 223 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 223 A C 2.399 180.022 177.584 0.065 0.000 1.176 223 A CA 1.916 54.004 52.037 0.086 0.000 0.631 223 A CB -0.270 18.741 19.000 0.019 0.000 0.814 223 A HN 0.356 nan 8.150 nan 0.000 0.446 224 E N 0.219 120.440 120.200 0.036 0.000 2.051 224 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 224 E C 1.812 178.442 176.600 0.051 0.000 0.991 224 E CA 1.732 58.147 56.400 0.024 0.000 0.799 224 E CB -0.545 29.156 29.700 0.001 0.000 0.748 224 E HN 0.270 nan 8.360 nan 0.000 0.449 225 V N 0.944 120.898 119.914 0.067 0.000 2.469 225 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 225 V C 2.481 178.619 176.094 0.072 0.000 1.064 225 V CA 1.702 64.041 62.300 0.065 0.000 1.066 225 V CB -0.540 31.329 31.823 0.078 0.000 0.667 225 V HN 0.299 nan 8.190 nan 0.000 0.461 226 L N -0.674 120.617 121.223 0.114 0.000 2.131 226 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 226 L C 2.445 179.485 176.870 0.282 0.000 1.087 226 L CA 0.757 55.690 54.840 0.156 0.000 0.767 226 L CB -0.428 41.760 42.059 0.214 0.000 0.917 226 L HN 0.211 nan 8.230 nan 0.000 0.441 227 V N 0.174 120.252 119.914 0.273 0.000 2.407 227 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 227 V C 2.505 178.673 176.094 0.123 0.000 1.055 227 V CA 1.727 64.148 62.300 0.201 0.000 1.049 227 V CB -0.453 31.382 31.823 0.019 0.000 0.662 227 V HN 0.388 nan 8.190 nan 0.000 0.455 228 K N 0.864 121.311 120.400 0.079 0.000 2.025 228 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 228 K C 2.343 178.967 176.600 0.039 0.000 1.049 228 K CA 1.678 57.992 56.287 0.046 0.000 0.933 228 K CB -0.227 32.292 32.500 0.032 0.000 0.714 228 K HN 0.611 nan 8.250 nan 0.000 0.438 229 S N 0.122 115.843 115.700 0.036 0.000 2.461 229 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 229 S C 1.259 175.858 174.600 -0.002 0.000 1.005 229 S CA 0.630 58.835 58.200 0.008 0.000 0.942 229 S CB -0.123 63.071 63.200 -0.010 0.000 0.776 229 S HN 0.275 nan 8.310 nan 0.000 0.514 230 N N 2.012 120.725 118.700 0.022 0.000 2.322 230 N HA 0.123 4.863 4.740 -0.001 0.000 0.194 230 N C -0.640 174.905 175.510 0.058 0.000 1.126 230 N CA 0.027 53.087 53.050 0.017 0.000 0.845 230 N CB -0.079 38.401 38.487 -0.012 0.000 0.976 230 N HN 0.322 nan 8.380 nan 0.000 0.475 231 N N 0.601 119.331 118.700 0.050 0.000 2.756 231 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 231 N C -0.197 175.340 175.510 0.045 0.000 1.062 231 N CA 0.453 53.525 53.050 0.036 0.000 0.696 231 N CB -1.307 37.192 38.487 0.021 0.000 0.946 231 N HN 0.364 nan 8.380 nan 0.000 0.548 232 L N -0.261 120.997 121.223 0.058 0.000 3.333 232 L HA 0.100 4.439 4.340 -0.001 0.000 0.299 232 L C 1.838 178.705 176.870 -0.004 0.000 1.256 232 L CA 0.212 55.075 54.840 0.039 0.000 1.037 232 L CB 0.511 42.621 42.059 0.085 0.000 1.423 232 L HN 0.185 nan 8.230 nan 0.000 0.605 233 T N -3.070 111.483 114.554 -0.001 0.000 2.849 233 T HA -0.206 4.143 4.350 -0.001 0.000 0.270 233 T C 1.418 176.096 174.700 -0.036 0.000 1.066 233 T CA 1.580 63.669 62.100 -0.019 0.000 1.130 233 T CB -0.275 68.588 68.868 -0.007 0.000 0.864 233 T HN 0.460 nan 8.240 nan 0.000 0.481 234 D N 0.854 121.235 120.400 -0.032 0.000 2.323 234 D HA -0.037 4.602 4.640 -0.001 0.000 0.209 234 D C 2.045 178.306 176.300 -0.066 0.000 0.973 234 D CA 0.397 54.373 54.000 -0.039 0.000 0.874 234 D CB -0.188 40.598 40.800 -0.023 0.000 0.930 234 D HN 0.393 nan 8.370 nan 0.000 0.521 235 R N -0.404 120.050 120.500 -0.077 0.000 2.225 235 R HA 0.370 4.709 4.340 -0.001 0.000 0.194 235 R C 0.463 176.659 176.300 -0.173 0.000 0.949 235 R CA -0.013 56.023 56.100 -0.108 0.000 1.088 235 R CB 1.064 31.324 30.300 -0.066 0.000 1.106 235 R HN 0.133 nan 8.270 nan 0.000 0.566 236 I N 2.161 122.633 120.570 -0.164 0.000 2.330 236 I HA 0.201 4.370 4.170 -0.001 0.000 0.289 236 I C -0.498 175.510 176.117 -0.183 0.000 1.001 236 I CA -0.724 60.447 61.300 -0.216 0.000 1.193 236 I CB 2.079 39.912 38.000 -0.278 0.000 1.345 236 I HN -0.216 nan 8.210 nan 0.000 0.461 237 V N 8.230 128.021 119.914 -0.206 0.000 2.370 237 V HA 0.438 4.558 4.120 -0.001 0.000 0.283 237 V C -0.353 175.708 176.094 -0.054 0.000 1.023 237 V CA -0.345 61.891 62.300 -0.108 0.000 0.857 237 V CB 1.839 33.621 31.823 -0.068 0.000 0.985 237 V HN 0.441 nan 8.190 nan 0.000 0.443 238 V N 8.601 128.488 119.914 -0.045 0.000 2.364 238 V HA 0.443 4.562 4.120 -0.001 0.000 0.272 238 V C -0.026 176.059 176.094 -0.015 0.000 1.036 238 V CA -0.197 62.080 62.300 -0.039 0.000 0.880 238 V CB 1.195 32.988 31.823 -0.050 0.000 0.991 238 V HN 0.782 nan 8.190 nan 0.000 0.460 239 I N 8.854 129.420 120.570 -0.007 0.000 2.330 239 I HA 0.357 4.527 4.170 -0.001 0.000 0.286 239 I C -2.090 174.006 176.117 -0.035 0.000 1.025 239 I CA -1.948 59.343 61.300 -0.015 0.000 1.197 239 I CB 1.721 39.713 38.000 -0.014 0.000 1.358 239 I HN 0.432 nan 8.210 nan 0.000 0.467 240 P HA 0.366 nan 4.420 nan 0.000 0.271 240 P C 0.120 177.376 177.300 -0.073 0.000 1.226 240 P CA 0.332 63.394 63.100 -0.064 0.000 0.765 240 P CB 1.069 32.731 31.700 -0.065 0.000 0.835 241 G N 2.144 110.882 108.800 -0.103 0.000 2.347 241 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.477 241 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.477 241 G C -1.404 173.422 174.900 -0.123 0.000 1.349 241 G CA -0.995 44.034 45.100 -0.118 0.000 1.000 241 G HN 0.435 nan 8.290 nan 0.000 0.605 242 K N -0.194 120.133 120.400 -0.122 0.000 2.270 242 K HA 0.375 4.694 4.320 -0.001 0.000 0.276 242 K C 1.318 177.920 176.600 0.003 0.000 1.023 242 K CA -0.175 56.066 56.287 -0.076 0.000 0.955 242 K CB 2.185 34.646 32.500 -0.066 0.000 0.975 242 K HN 0.451 nan 8.250 nan 0.000 0.471 243 V N 3.035 122.981 119.914 0.052 0.000 2.720 243 V HA -0.187 3.932 4.120 -0.001 0.000 0.256 243 V C 1.816 178.021 176.094 0.185 0.000 1.082 243 V CA 1.854 64.231 62.300 0.128 0.000 1.101 243 V CB -0.487 31.441 31.823 0.174 0.000 0.693 243 V HN 0.796 nan 8.190 nan 0.000 0.479 244 E N -0.733 119.489 120.200 0.037 0.000 2.371 244 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 244 E C 1.535 178.174 176.600 0.066 0.000 1.012 244 E CA 0.843 57.215 56.400 -0.047 0.000 0.860 244 E CB 0.070 29.469 29.700 -0.501 0.000 0.811 244 E HN 0.738 nan 8.360 nan 0.000 0.502 245 E N 0.801 121.031 120.200 0.050 0.000 2.399 245 E HA 0.068 4.417 4.350 -0.001 0.000 0.205 245 E C 0.985 177.616 176.600 0.051 0.000 0.906 245 E CA 0.185 56.609 56.400 0.040 0.000 0.998 245 E CB 1.087 30.789 29.700 0.003 0.000 1.002 245 E HN 0.151 nan 8.360 nan 0.000 0.501 246 V N 0.539 120.485 119.914 0.055 0.000 3.319 246 V HA 0.312 4.432 4.120 -0.001 0.000 0.303 246 V C 0.095 176.233 176.094 0.073 0.000 1.094 246 V CA -0.768 61.552 62.300 0.032 0.000 1.106 246 V CB 1.465 33.282 31.823 -0.011 0.000 1.099 246 V HN 0.102 nan 8.190 nan 0.000 0.476 247 S N 2.419 118.130 115.700 0.018 0.000 2.472 247 S HA 0.772 5.241 4.470 -0.001 0.000 0.303 247 S C -0.924 173.592 174.600 -0.140 0.000 1.099 247 S CA -0.735 57.480 58.200 0.025 0.000 1.077 247 S CB 1.307 64.524 63.200 0.028 0.000 1.031 247 S HN 0.730 nan 8.310 nan 0.000 0.487 248 L N 3.961 125.014 121.223 -0.282 0.000 2.282 248 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 248 L C -1.207 175.467 176.870 -0.327 0.000 1.033 248 L CA -1.785 52.719 54.840 -0.560 0.000 0.807 248 L CB 1.151 42.539 42.059 -1.118 0.000 1.209 248 L HN 0.572 nan 8.230 nan 0.000 0.423 249 P HA -0.059 nan 4.420 nan 0.000 0.230 249 P C -0.158 177.064 177.300 -0.130 0.000 1.158 249 P CA 0.628 63.630 63.100 -0.163 0.000 0.769 249 P CB 0.620 32.264 31.700 -0.092 0.000 0.807 250 E N -0.264 119.795 120.200 -0.235 0.000 2.335 250 E HA 0.161 4.510 4.350 -0.001 0.000 0.280 250 E C -0.720 175.841 176.600 -0.065 0.000 0.918 250 E CA -0.651 55.694 56.400 -0.092 0.000 0.765 250 E CB 1.443 31.153 29.700 0.017 0.000 1.218 250 E HN -0.151 nan 8.360 nan 0.000 0.425 251 Q N 1.198 121.015 119.800 0.028 0.000 2.373 251 Q HA 0.239 4.578 4.340 -0.001 0.000 0.255 251 Q C 0.165 176.204 176.000 0.064 0.000 0.980 251 Q CA -0.141 55.702 55.803 0.067 0.000 0.882 251 Q CB 1.365 30.136 28.738 0.054 0.000 1.249 251 Q HN 0.441 nan 8.270 nan 0.000 0.438 252 V N -1.387 118.573 119.914 0.077 0.000 2.881 252 V HA 0.347 4.466 4.120 -0.001 0.000 0.316 252 V C 0.340 176.455 176.094 0.036 0.000 1.070 252 V CA -0.691 61.654 62.300 0.076 0.000 0.976 252 V CB 1.721 33.607 31.823 0.104 0.000 1.038 252 V HN 0.597 nan 8.190 nan 0.000 0.446 253 D N 1.350 121.753 120.400 0.006 0.000 2.183 253 D HA 0.208 4.847 4.640 -0.001 0.000 0.205 253 D C 0.340 176.589 176.300 -0.084 0.000 0.962 253 D CA 1.774 55.747 54.000 -0.046 0.000 0.849 253 D CB 0.828 41.580 40.800 -0.079 0.000 0.978 253 D HN 0.635 nan 8.370 nan 0.000 0.488 254 I N 0.365 120.883 120.570 -0.087 0.000 2.644 254 I HA 0.260 4.429 4.170 -0.001 0.000 0.291 254 I C -1.598 174.540 176.117 0.035 0.000 1.180 254 I CA -0.724 60.509 61.300 -0.112 0.000 1.040 254 I CB 2.163 39.912 38.000 -0.419 0.000 1.255 254 I HN -0.296 nan 8.210 nan 0.000 0.422 255 I N 8.110 128.755 120.570 0.124 0.000 2.336 255 I HA 0.433 4.603 4.170 -0.001 0.000 0.292 255 I C -0.151 176.212 176.117 0.409 0.000 0.991 255 I CA -0.716 60.730 61.300 0.244 0.000 1.227 255 I CB 1.356 39.491 38.000 0.224 0.000 1.366 255 I HN 0.452 nan 8.210 nan 0.000 0.466 256 I N 2.522 123.343 120.570 0.418 0.000 2.525 256 I HA 0.841 5.010 4.170 -0.001 0.000 0.301 256 I C -0.268 176.066 176.117 0.362 0.000 0.992 256 I CA -0.240 61.363 61.300 0.505 0.000 1.162 256 I CB 2.057 40.364 38.000 0.512 0.000 1.332 256 I HN 0.558 nan 8.210 nan 0.000 0.458 257 S N 2.659 118.525 115.700 0.276 0.000 2.565 257 S HA 0.368 4.838 4.470 -0.001 0.000 0.274 257 S C -1.603 173.005 174.600 0.014 0.000 1.144 257 S CA -0.614 57.576 58.200 -0.016 0.000 0.849 257 S CB 1.636 64.600 63.200 -0.393 0.000 1.103 257 S HN 0.937 nan 8.310 nan 0.000 0.455 258 E N 2.810 122.964 120.200 -0.077 0.000 2.489 258 E HA 0.510 4.860 4.350 -0.001 0.000 0.232 258 E C -2.378 174.226 176.600 0.006 0.000 0.990 258 E CA -1.383 55.039 56.400 0.037 0.000 0.768 258 E CB 1.238 30.911 29.700 -0.045 0.000 1.270 258 E HN 0.307 nan 8.360 nan 0.000 0.423 259 P HA 0.252 nan 4.420 nan 0.000 0.269 259 P C -0.618 176.673 177.300 -0.015 0.000 1.478 259 P CA -0.343 62.715 63.100 -0.069 0.000 1.045 259 P CB 0.054 31.633 31.700 -0.202 0.000 1.512 260 M N 0.367 119.983 119.600 0.026 0.000 2.211 260 M HA 0.518 4.998 4.480 -0.001 0.000 0.356 260 M C 1.024 177.378 176.300 0.089 0.000 1.216 260 M CA 0.176 55.372 55.300 -0.172 0.000 1.134 260 M CB 1.050 33.344 32.600 -0.511 0.000 1.564 260 M HN -0.081 nan 8.290 nan 0.000 0.463 261 G N 0.447 109.190 108.800 -0.095 0.000 3.016 261 G HA2 0.591 4.550 3.960 -0.001 0.000 0.270 261 G HA3 0.591 4.550 3.960 -0.001 0.000 0.270 261 G C -1.415 173.508 174.900 0.037 0.000 1.352 261 G CA -0.717 44.461 45.100 0.130 0.000 1.060 261 G HN 0.495 nan 8.290 nan 0.000 0.538 262 Y N 0.208 120.714 120.300 0.343 0.000 2.904 262 Y HA 0.006 4.555 4.550 -0.002 0.000 0.336 262 Y C 1.808 177.776 175.900 0.115 0.000 1.263 262 Y CA 0.874 59.166 58.100 0.321 0.000 1.547 262 Y CB -0.023 38.605 38.460 0.280 0.000 1.272 262 Y HN 0.491 nan 8.280 nan 0.000 0.596 263 M N 2.406 122.231 119.600 0.376 0.000 2.612 263 M HA -0.387 4.092 4.480 -0.001 0.000 0.194 263 M C 0.984 177.180 176.300 -0.174 0.000 0.530 263 M CA 0.976 56.396 55.300 0.201 0.000 0.548 263 M CB -1.152 31.486 32.600 0.064 0.000 2.013 263 M HN 0.832 nan 8.290 nan 0.000 0.711 264 L N -2.844 117.930 121.223 -0.749 0.000 2.824 264 L HA -0.362 3.977 4.340 -0.001 0.000 0.395 264 L C 0.844 177.259 176.870 -0.758 0.000 1.064 264 L CA 2.915 56.981 54.840 -1.289 0.000 3.242 264 L CB -1.412 39.930 42.059 -1.195 0.000 0.821 264 L HN 0.382 nan 8.230 nan 0.000 0.792 265 F N 0.054 119.875 119.950 -0.215 0.000 2.619 265 F HA 0.307 4.833 4.527 -0.001 0.000 0.293 265 F C 1.381 177.234 175.800 0.089 0.000 1.119 265 F CA 0.307 58.244 58.000 -0.106 0.000 1.445 265 F CB -0.502 38.266 39.000 -0.387 0.000 1.119 265 F HN 0.287 nan 8.300 nan 0.000 0.573 266 N N 1.551 120.391 118.700 0.234 0.000 2.353 266 N HA -0.082 4.657 4.740 -0.001 0.000 0.248 266 N C 0.542 176.185 175.510 0.222 0.000 1.240 266 N CA 1.061 54.285 53.050 0.290 0.000 0.862 266 N CB 0.177 38.835 38.487 0.284 0.000 1.086 266 N HN 0.413 nan 8.380 nan 0.000 0.453 267 E N 0.660 120.970 120.200 0.183 0.000 4.209 267 E HA -0.276 4.073 4.350 -0.001 0.000 0.398 267 E C -0.278 176.300 176.600 -0.038 0.000 0.551 267 E CA 0.730 57.176 56.400 0.077 0.000 1.443 267 E CB -0.822 29.024 29.700 0.242 0.000 1.896 267 E HN 0.784 nan 8.360 nan 0.000 0.371 268 R N -0.957 119.610 120.500 0.112 0.000 3.758 268 R HA -0.241 4.098 4.340 -0.001 0.000 0.299 268 R C 1.174 177.512 176.300 0.064 0.000 1.182 268 R CA 1.325 57.494 56.100 0.115 0.000 0.809 268 R CB -1.997 28.297 30.300 -0.010 0.000 1.249 268 R HN 0.442 nan 8.270 nan 0.000 0.497 269 M N 0.059 119.700 119.600 0.069 0.000 2.419 269 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 269 M C 1.439 177.808 176.300 0.115 0.000 1.082 269 M CA 1.320 56.668 55.300 0.080 0.000 1.119 269 M CB 0.163 32.824 32.600 0.102 0.000 1.398 269 M HN 0.239 nan 8.290 nan 0.000 0.453 270 L N 0.732 122.033 121.223 0.130 0.000 2.187 270 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 270 L C 1.996 178.990 176.870 0.206 0.000 1.100 270 L CA 1.740 56.671 54.840 0.151 0.000 0.765 270 L CB -0.642 41.538 42.059 0.202 0.000 0.904 270 L HN 0.342 nan 8.230 nan 0.000 0.437 271 E N -1.378 118.940 120.200 0.198 0.000 2.106 271 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 271 E C 2.275 178.984 176.600 0.182 0.000 0.984 271 E CA 1.276 57.784 56.400 0.180 0.000 0.806 271 E CB -0.122 29.682 29.700 0.174 0.000 0.750 271 E HN 0.357 nan 8.360 nan 0.000 0.458 272 S N 0.193 115.993 115.700 0.166 0.000 2.382 272 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 272 S C 1.672 176.425 174.600 0.254 0.000 1.027 272 S CA 0.844 59.149 58.200 0.176 0.000 0.991 272 S CB -0.280 63.011 63.200 0.152 0.000 0.823 272 S HN 0.339 nan 8.310 nan 0.000 0.469 273 Y N 2.274 122.615 120.300 0.068 0.000 2.200 273 Y HA -0.004 4.545 4.550 -0.002 0.000 0.290 273 Y C 1.793 177.727 175.900 0.056 0.000 1.137 273 Y CA 0.971 59.089 58.100 0.030 0.000 1.163 273 Y CB -0.582 37.816 38.460 -0.103 0.000 0.988 273 Y HN 0.163 nan 8.280 nan 0.000 0.518 274 L N -1.139 120.107 121.223 0.039 0.000 2.056 274 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 274 L C 2.465 179.350 176.870 0.025 0.000 1.078 274 L CA 1.786 56.610 54.840 -0.026 0.000 0.749 274 L CB -0.914 41.181 42.059 0.059 0.000 0.901 274 L HN 0.244 nan 8.230 nan 0.000 0.433 275 H N 0.380 119.461 119.070 0.019 0.000 2.390 275 H HA -0.192 4.364 4.556 -0.002 0.000 0.298 275 H C 2.116 177.448 175.328 0.007 0.000 1.106 275 H CA 1.595 57.653 56.048 0.016 0.000 1.297 275 H CB 0.156 29.949 29.762 0.051 0.000 1.375 275 H HN 0.325 nan 8.280 nan 0.000 0.509 276 A N 0.367 123.297 122.820 0.183 0.000 2.172 276 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 276 A C 2.119 179.753 177.584 0.082 0.000 1.154 276 A CA 1.252 53.411 52.037 0.203 0.000 0.701 276 A CB -0.361 18.793 19.000 0.256 0.000 0.789 276 A HN 0.457 nan 8.150 nan 0.000 0.465 277 K N 0.386 120.762 120.400 -0.040 0.000 2.360 277 K HA -0.185 4.134 4.320 -0.001 0.000 0.201 277 K C 1.875 178.405 176.600 -0.117 0.000 1.046 277 K CA 1.525 57.768 56.287 -0.073 0.000 0.940 277 K CB -0.105 32.338 32.500 -0.095 0.000 0.748 277 K HN 0.782 nan 8.250 nan 0.000 0.465 278 K N -0.557 119.704 120.400 -0.231 0.000 2.280 278 K HA -0.173 4.146 4.320 -0.001 0.000 0.202 278 K C 0.718 177.100 176.600 -0.363 0.000 1.047 278 K CA 1.395 57.471 56.287 -0.352 0.000 0.942 278 K CB -0.100 32.081 32.500 -0.532 0.000 0.739 278 K HN 0.153 nan 8.250 nan 0.000 0.457 279 Y N 0.783 121.048 120.300 -0.057 0.000 2.457 279 Y HA 0.243 4.792 4.550 -0.002 0.000 0.263 279 Y C 0.308 176.188 175.900 -0.035 0.000 1.164 279 Y CA -0.862 57.210 58.100 -0.047 0.000 1.274 279 Y CB 0.316 38.752 38.460 -0.042 0.000 1.097 279 Y HN 0.019 nan 8.280 nan 0.000 0.523 280 L N 1.432 122.698 121.223 0.071 0.000 2.292 280 L HA 0.331 4.671 4.340 -0.001 0.000 0.284 280 L C -0.127 176.750 176.870 0.012 0.000 1.065 280 L CA -0.872 53.993 54.840 0.041 0.000 0.806 280 L CB 0.626 42.693 42.059 0.014 0.000 1.175 280 L HN -0.067 nan 8.230 nan 0.000 0.431 281 K N 6.860 127.268 120.400 0.014 0.000 2.448 281 K HA 0.148 4.467 4.320 -0.001 0.000 0.278 281 K C -2.173 174.422 176.600 -0.009 0.000 1.009 281 K CA -1.210 55.078 56.287 0.000 0.000 0.995 281 K CB -0.088 32.412 32.500 0.000 0.000 0.917 281 K HN 0.502 nan 8.250 nan 0.000 0.481 282 P HA -0.142 nan 4.420 nan 0.000 0.265 282 P C 0.073 177.364 177.300 -0.014 0.000 1.187 282 P CA 0.532 63.623 63.100 -0.016 0.000 0.766 282 P CB 0.801 32.491 31.700 -0.017 0.000 0.820 283 S N -0.323 115.369 115.700 -0.014 0.000 3.380 283 S HA -0.165 4.304 4.470 -0.001 0.000 0.300 283 S C 0.730 175.319 174.600 -0.018 0.000 1.255 283 S CA 0.891 59.083 58.200 -0.013 0.000 0.963 283 S CB -2.389 60.803 63.200 -0.013 0.000 1.106 283 S HN 0.895 nan 8.310 nan 0.000 0.629 284 G N 0.760 109.550 108.800 -0.018 0.000 2.588 284 G HA2 0.536 4.495 3.960 -0.001 0.000 0.278 284 G HA3 0.536 4.495 3.960 -0.001 0.000 0.278 284 G C -0.175 174.716 174.900 -0.014 0.000 1.307 284 G CA 0.011 45.096 45.100 -0.025 0.000 1.016 284 G HN 0.525 nan 8.290 nan 0.000 0.503 285 N N -1.426 117.262 118.700 -0.021 0.000 2.380 285 N HA 0.539 5.278 4.740 -0.001 0.000 0.290 285 N C -0.750 174.825 175.510 0.109 0.000 1.236 285 N CA -0.668 52.403 53.050 0.034 0.000 0.780 285 N CB 1.741 40.229 38.487 0.003 0.000 1.438 285 N HN 0.102 nan 8.380 nan 0.000 0.491 286 M N 1.824 121.563 119.600 0.231 0.000 2.243 286 M HA 0.413 4.892 4.480 -0.001 0.000 0.324 286 M C -1.313 175.368 176.300 0.635 0.000 1.031 286 M CA -0.397 55.110 55.300 0.345 0.000 0.949 286 M CB 0.631 33.374 32.600 0.238 0.000 1.615 286 M HN 0.376 nan 8.290 nan 0.000 0.430 287 F N 5.687 125.883 119.950 0.411 0.000 2.532 287 F HA 0.479 5.005 4.527 -0.002 0.000 0.365 287 F C -2.042 174.072 175.800 0.523 0.000 1.112 287 F CA -2.338 55.967 58.000 0.508 0.000 1.082 287 F CB 1.333 40.699 39.000 0.610 0.000 1.319 287 F HN 0.272 nan 8.300 nan 0.000 0.457 288 P HA 0.212 nan 4.420 nan 0.000 0.276 288 P C 0.136 177.544 177.300 0.180 0.000 1.244 288 P CA -0.144 62.709 63.100 -0.412 0.000 0.801 288 P CB 1.718 32.987 31.700 -0.719 0.000 1.006 289 T N 0.402 114.933 114.554 -0.038 0.000 3.010 289 T HA 0.199 4.548 4.350 -0.001 0.000 0.252 289 T C 1.048 175.728 174.700 -0.035 0.000 1.047 289 T CA 0.689 62.843 62.100 0.091 0.000 1.140 289 T CB -0.351 68.503 68.868 -0.023 0.000 0.885 289 T HN 0.562 nan 8.240 nan 0.000 0.464 290 I N -1.974 118.434 120.570 -0.271 0.000 2.994 290 I HA 0.845 5.014 4.170 -0.001 0.000 0.306 290 I C -0.912 174.907 176.117 -0.497 0.000 1.195 290 I CA -1.499 59.446 61.300 -0.591 0.000 1.001 290 I CB 2.305 40.082 38.000 -0.371 0.000 1.244 290 I HN 0.007 nan 8.210 nan 0.000 0.437 291 G N 1.986 110.415 108.800 -0.617 0.000 2.617 291 G HA2 0.613 4.572 3.960 -0.001 0.000 0.306 291 G HA3 0.613 4.572 3.960 -0.001 0.000 0.306 291 G C -1.839 173.021 174.900 -0.068 0.000 1.360 291 G CA -0.425 44.587 45.100 -0.146 0.000 0.983 291 G HN 0.624 nan 8.290 nan 0.000 0.496 292 D N 1.178 121.635 120.400 0.096 0.000 2.344 292 D HA 0.314 4.953 4.640 -0.001 0.000 0.239 292 D C -0.252 176.126 176.300 0.130 0.000 1.064 292 D CA -0.302 53.746 54.000 0.079 0.000 0.829 292 D CB 2.627 43.494 40.800 0.112 0.000 1.129 292 D HN 0.233 nan 8.370 nan 0.000 0.506 293 V N 3.980 123.944 119.914 0.083 0.000 2.465 293 V HA 0.211 4.330 4.120 -0.001 0.000 0.279 293 V C -0.499 175.543 176.094 -0.087 0.000 1.045 293 V CA -0.201 62.168 62.300 0.115 0.000 0.938 293 V CB 0.804 32.741 31.823 0.190 0.000 0.986 293 V HN 0.528 nan 8.190 nan 0.000 0.467 294 H N 5.841 124.752 119.070 -0.264 0.000 2.529 294 H HA 0.589 5.145 4.556 -0.001 0.000 0.348 294 H C -1.178 173.709 175.328 -0.734 0.000 1.152 294 H CA -0.720 54.958 56.048 -0.617 0.000 1.202 294 H CB 2.216 31.222 29.762 -1.261 0.000 1.562 294 H HN 0.470 nan 8.280 nan 0.000 0.515 295 L N 1.849 122.787 121.223 -0.476 0.000 2.470 295 L HA 0.609 4.948 4.340 -0.001 0.000 0.268 295 L C -1.354 175.355 176.870 -0.267 0.000 0.964 295 L CA -0.462 54.073 54.840 -0.508 0.000 0.839 295 L CB 1.430 43.314 42.059 -0.292 0.000 1.276 295 L HN 0.808 nan 8.230 nan 0.000 0.403 296 A N 5.921 128.463 122.820 -0.463 0.000 2.520 296 A HA 0.938 5.258 4.320 -0.001 0.000 0.298 296 A C -3.024 174.185 177.584 -0.625 0.000 1.051 296 A CA -1.182 50.518 52.037 -0.561 0.000 0.690 296 A CB 1.926 20.900 19.000 -0.042 0.000 1.281 296 A HN 0.417 nan 8.150 nan 0.000 0.402 297 P HA 0.574 nan 4.420 nan 0.000 0.278 297 P C -0.953 176.211 177.300 -0.225 0.000 1.238 297 P CA 0.004 62.771 63.100 -0.556 0.000 0.794 297 P CB 0.480 31.850 31.700 -0.550 0.000 0.955 298 F N -1.457 118.345 119.950 -0.247 0.000 2.611 298 F HA 0.802 5.328 4.527 -0.002 0.000 0.324 298 F C -0.599 175.149 175.800 -0.086 0.000 1.061 298 F CA -1.165 56.723 58.000 -0.187 0.000 0.954 298 F CB 1.362 40.188 39.000 -0.291 0.000 1.301 298 F HN 0.211 nan 8.300 nan 0.000 0.482 299 T N 1.163 115.837 114.554 0.199 0.000 2.792 299 T HA 0.430 4.780 4.350 -0.001 0.000 0.280 299 T C -1.795 173.161 174.700 0.428 0.000 0.990 299 T CA -0.263 61.993 62.100 0.259 0.000 0.960 299 T CB 0.632 69.568 68.868 0.114 0.000 0.939 299 T HN 0.818 nan 8.240 nan 0.000 0.439 300 D N 3.619 124.351 120.400 0.552 0.000 2.584 300 D HA 0.166 4.805 4.640 -0.001 0.000 0.238 300 D C 0.728 176.982 176.300 -0.077 0.000 1.302 300 D CA -0.332 53.806 54.000 0.229 0.000 0.884 300 D CB 1.425 42.355 40.800 0.216 0.000 1.456 300 D HN 0.612 nan 8.370 nan 0.000 0.528 301 E N 1.428 121.579 120.200 -0.081 0.000 2.085 301 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 301 E C 1.479 178.041 176.600 -0.064 0.000 0.994 301 E CA 1.812 58.103 56.400 -0.181 0.000 0.801 301 E CB 0.277 30.007 29.700 0.051 0.000 0.743 301 E HN 0.545 nan 8.360 nan 0.000 0.453 302 Q N -0.679 119.113 119.800 -0.012 0.000 2.079 302 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 302 Q C 2.205 178.199 176.000 -0.009 0.000 0.974 302 Q CA 1.286 57.091 55.803 0.004 0.000 0.840 302 Q CB -0.213 28.527 28.738 0.004 0.000 0.898 302 Q HN 0.288 nan 8.270 nan 0.000 0.430 303 L N -0.265 120.949 121.223 -0.015 0.000 2.017 303 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 303 L C 2.136 178.979 176.870 -0.045 0.000 1.073 303 L CA 1.793 56.614 54.840 -0.031 0.000 0.745 303 L CB -0.756 41.301 42.059 -0.003 0.000 0.894 303 L HN 0.197 nan 8.230 nan 0.000 0.432 304 Y N -0.157 120.070 120.300 -0.122 0.000 2.097 304 Y HA -0.311 4.238 4.550 -0.001 0.000 0.282 304 Y C 2.467 178.429 175.900 0.104 0.000 1.152 304 Y CA 2.525 60.600 58.100 -0.041 0.000 1.136 304 Y CB -0.252 38.115 38.460 -0.154 0.000 0.975 304 Y HN 0.194 nan 8.280 nan 0.000 0.498 305 M N -0.016 119.704 119.600 0.201 0.000 2.213 305 M HA -0.220 4.259 4.480 -0.001 0.000 0.263 305 M C 2.191 178.545 176.300 0.089 0.000 1.062 305 M CA 2.070 57.502 55.300 0.220 0.000 1.105 305 M CB -0.512 32.189 32.600 0.168 0.000 1.385 305 M HN 0.429 nan 8.290 nan 0.000 0.417 306 E N 0.466 120.639 120.200 -0.045 0.000 2.265 306 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 306 E C 1.811 178.236 176.600 -0.293 0.000 0.996 306 E CA 0.970 57.288 56.400 -0.137 0.000 0.832 306 E CB 0.148 29.759 29.700 -0.148 0.000 0.756 306 E HN 0.499 nan 8.360 nan 0.000 0.491 307 Q N -0.158 119.392 119.800 -0.416 0.000 2.079 307 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 307 Q C 2.035 177.743 176.000 -0.487 0.000 0.974 307 Q CA 1.254 56.663 55.803 -0.657 0.000 0.840 307 Q CB -0.538 27.625 28.738 -0.959 0.000 0.898 307 Q HN 0.413 nan 8.270 nan 0.000 0.430 308 F N 1.180 121.071 119.950 -0.099 0.000 2.186 308 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 308 F C 2.509 178.312 175.800 0.006 0.000 1.090 308 F CA 1.264 59.265 58.000 0.003 0.000 1.307 308 F CB -0.827 38.182 39.000 0.014 0.000 1.019 308 F HN 0.008 nan 8.300 nan 0.000 0.489 309 T N 0.273 114.887 114.554 0.101 0.000 2.708 309 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 309 T C 1.975 176.695 174.700 0.033 0.000 1.037 309 T CA 1.348 63.485 62.100 0.062 0.000 1.146 309 T CB -0.199 68.676 68.868 0.012 0.000 0.865 309 T HN 0.204 nan 8.240 nan 0.000 0.435 310 K N 1.258 121.595 120.400 -0.104 0.000 2.026 310 K HA 0.027 4.346 4.320 -0.001 0.000 0.208 310 K C 2.692 179.390 176.600 0.165 0.000 1.048 310 K CA 1.300 57.507 56.287 -0.133 0.000 0.929 310 K CB -0.354 31.760 32.500 -0.643 0.000 0.713 310 K HN 0.292 nan 8.250 nan 0.000 0.439 311 A N 2.016 124.978 122.820 0.237 0.000 2.019 311 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 311 A C 1.642 179.507 177.584 0.468 0.000 1.164 311 A CA 1.377 53.708 52.037 0.489 0.000 0.644 311 A CB -0.402 18.803 19.000 0.341 0.000 0.805 311 A HN 0.241 nan 8.150 nan 0.000 0.449 312 N N -0.873 118.018 118.700 0.318 0.000 2.520 312 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 312 N C 1.103 176.758 175.510 0.242 0.000 1.068 312 N CA 0.744 53.967 53.050 0.288 0.000 0.911 312 N CB -0.668 37.953 38.487 0.223 0.000 0.961 312 N HN 0.587 nan 8.380 nan 0.000 0.446 313 F N 0.273 120.262 119.950 0.064 0.000 2.085 313 F HA -0.258 4.268 4.527 -0.001 0.000 0.299 313 F C 1.459 177.132 175.800 -0.212 0.000 1.096 313 F CA 1.670 59.582 58.000 -0.146 0.000 1.227 313 F CB -0.508 38.279 39.000 -0.355 0.000 0.983 313 F HN 0.040 nan 8.300 nan 0.000 0.482 314 W N -1.839 119.457 121.300 -0.006 0.000 2.519 314 W HA -0.097 4.563 4.660 -0.001 0.000 0.266 314 W C 0.929 177.434 176.519 -0.023 0.000 1.253 314 W CA 0.450 57.728 57.345 -0.113 0.000 1.274 314 W CB -0.991 28.515 29.460 0.077 0.000 1.114 314 W HN -0.027 nan 8.180 nan 0.000 0.596 315 Y N 3.532 123.887 120.300 0.092 0.000 2.724 315 Y HA 0.118 4.667 4.550 -0.002 0.000 0.354 315 Y C 0.289 176.189 175.900 0.001 0.000 1.270 315 Y CA -0.437 57.705 58.100 0.069 0.000 1.902 315 Y CB -1.186 37.334 38.460 0.100 0.000 1.981 315 Y HN 0.123 nan 8.280 nan 0.000 0.428 316 Q N 2.663 122.373 119.800 -0.149 0.000 2.331 316 Q HA 0.402 4.741 4.340 -0.001 0.000 0.272 316 Q C -2.818 173.097 176.000 -0.142 0.000 1.062 316 Q CA -2.302 53.399 55.803 -0.170 0.000 0.806 316 Q CB 2.648 31.315 28.738 -0.119 0.000 1.312 316 Q HN 0.071 nan 8.270 nan 0.000 0.431 317 P HA -0.049 nan 4.420 nan 0.000 0.236 317 P C 0.204 177.484 177.300 -0.034 0.000 1.177 317 P CA 0.478 63.522 63.100 -0.094 0.000 0.773 317 P CB 0.481 32.118 31.700 -0.105 0.000 0.878 318 S N -0.595 115.093 115.700 -0.019 0.000 2.606 318 S HA 0.265 4.734 4.470 -0.001 0.000 0.156 318 S C -0.927 173.686 174.600 0.021 0.000 1.308 318 S CA -0.719 57.483 58.200 0.003 0.000 1.228 318 S CB -1.123 62.059 63.200 -0.030 0.000 1.568 318 S HN -0.071 nan 8.310 nan 0.000 0.397 319 F N 5.037 124.947 119.950 -0.067 0.000 2.490 319 F HA 0.312 4.839 4.527 -0.001 0.000 0.357 319 F C 1.196 177.076 175.800 0.132 0.000 1.166 319 F CA 0.474 58.462 58.000 -0.020 0.000 1.116 319 F CB -0.480 38.455 39.000 -0.109 0.000 1.171 319 F HN 0.683 nan 8.300 nan 0.000 0.576 320 H N 3.870 122.659 119.070 -0.470 0.000 2.690 320 H HA -0.226 4.330 4.556 -0.001 0.000 0.309 320 H C 1.479 176.739 175.328 -0.114 0.000 1.138 320 H CA 0.809 56.670 56.048 -0.312 0.000 1.142 320 H CB -1.381 28.146 29.762 -0.392 0.000 1.410 320 H HN 1.139 nan 8.280 nan 0.000 0.409 321 G N -1.311 107.491 108.800 0.004 0.000 2.175 321 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 321 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 321 G C 0.172 175.109 174.900 0.062 0.000 0.982 321 G CA 0.131 45.245 45.100 0.024 0.000 0.641 321 G HN 0.422 nan 8.290 nan 0.000 0.527 322 V N 1.326 121.311 119.914 0.118 0.000 2.398 322 V HA 0.516 4.635 4.120 -0.001 0.000 0.286 322 V C -0.118 176.045 176.094 0.115 0.000 1.026 322 V CA -0.882 61.499 62.300 0.135 0.000 0.868 322 V CB 1.837 33.782 31.823 0.204 0.000 0.982 322 V HN 0.281 nan 8.190 nan 0.000 0.443 323 D N 4.110 124.553 120.400 0.070 0.000 2.344 323 D HA 0.185 4.824 4.640 -0.001 0.000 0.253 323 D C 0.727 177.070 176.300 0.071 0.000 1.255 323 D CA 0.167 54.192 54.000 0.041 0.000 0.894 323 D CB 1.027 41.837 40.800 0.016 0.000 1.067 323 D HN 0.480 nan 8.370 nan 0.000 0.492 324 L N 2.527 123.791 121.223 0.068 0.000 2.592 324 L HA 0.008 4.347 4.340 -0.001 0.000 0.227 324 L C 2.174 179.168 176.870 0.208 0.000 1.127 324 L CA -0.118 54.817 54.840 0.158 0.000 0.884 324 L CB -0.039 42.062 42.059 0.071 0.000 1.065 324 L HN 0.253 nan 8.230 nan 0.000 0.457 325 S N 1.176 116.947 115.700 0.119 0.000 2.387 325 S HA -0.250 4.220 4.470 -0.001 0.000 0.230 325 S C 2.244 176.980 174.600 0.225 0.000 1.035 325 S CA 1.506 59.821 58.200 0.190 0.000 1.014 325 S CB -0.216 63.009 63.200 0.042 0.000 0.836 325 S HN 0.550 nan 8.310 nan 0.000 0.466 326 A N 0.780 123.679 122.820 0.132 0.000 2.125 326 A HA 0.063 4.382 4.320 -0.001 0.000 0.219 326 A C 1.794 179.395 177.584 0.027 0.000 1.156 326 A CA 0.916 53.001 52.037 0.080 0.000 0.671 326 A CB -0.494 18.535 19.000 0.048 0.000 0.794 326 A HN 0.507 nan 8.150 nan 0.000 0.459 327 L N -1.356 119.872 121.223 0.008 0.000 2.607 327 L HA 0.087 4.426 4.340 -0.001 0.000 0.228 327 L C 2.435 179.188 176.870 -0.195 0.000 1.123 327 L CA -0.106 54.616 54.840 -0.198 0.000 0.890 327 L CB -0.361 41.396 42.059 -0.502 0.000 1.103 327 L HN 0.358 nan 8.230 nan 0.000 0.468 328 R N 1.392 121.933 120.500 0.068 0.000 2.073 328 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 328 R C 2.037 178.366 176.300 0.048 0.000 1.134 328 R CA 1.822 58.015 56.100 0.155 0.000 0.952 328 R CB -0.587 29.869 30.300 0.261 0.000 0.850 328 R HN 0.347 nan 8.270 nan 0.000 0.433 329 G N 0.035 108.846 108.800 0.019 0.000 2.442 329 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 329 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 329 G C 1.586 176.456 174.900 -0.051 0.000 1.141 329 G CA 1.069 46.170 45.100 0.001 0.000 0.763 329 G HN 0.509 nan 8.290 nan 0.000 0.554 330 A N 1.081 123.832 122.820 -0.115 0.000 1.898 330 A HA 0.323 4.642 4.320 -0.001 0.000 0.216 330 A C 2.819 180.273 177.584 -0.217 0.000 1.181 330 A CA 2.123 54.059 52.037 -0.169 0.000 0.620 330 A CB -0.746 18.119 19.000 -0.225 0.000 0.819 330 A HN 0.756 nan 8.150 nan 0.000 0.442 331 A N -0.361 122.297 122.820 -0.271 0.000 1.877 331 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 331 A C 2.226 179.735 177.584 -0.125 0.000 1.186 331 A CA 1.836 53.716 52.037 -0.263 0.000 0.620 331 A CB -1.084 17.844 19.000 -0.120 0.000 0.822 331 A HN 0.404 nan 8.150 nan 0.000 0.443 332 V N 0.952 120.879 119.914 0.022 0.000 2.252 332 V HA -0.324 3.795 4.120 -0.001 0.000 0.249 332 V C 2.243 178.395 176.094 0.097 0.000 1.056 332 V CA 2.479 64.819 62.300 0.066 0.000 1.022 332 V CB -0.956 30.873 31.823 0.010 0.000 0.641 332 V HN 0.531 nan 8.190 nan 0.000 0.445 333 D N -0.512 119.890 120.400 0.003 0.000 2.123 333 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 333 D C 2.161 178.471 176.300 0.017 0.000 0.992 333 D CA 1.642 55.650 54.000 0.013 0.000 0.833 333 D CB -0.265 40.516 40.800 -0.031 0.000 0.954 333 D HN 0.677 nan 8.370 nan 0.000 0.455 334 E N -0.374 119.764 120.200 -0.103 0.000 2.051 334 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 334 E C 1.937 178.448 176.600 -0.148 0.000 0.991 334 E CA 0.896 57.191 56.400 -0.175 0.000 0.799 334 E CB -0.118 29.386 29.700 -0.328 0.000 0.748 334 E HN 0.266 nan 8.360 nan 0.000 0.449 335 Y N -0.439 119.822 120.300 -0.066 0.000 2.181 335 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 335 Y C 2.065 177.854 175.900 -0.186 0.000 1.146 335 Y CA 1.162 59.151 58.100 -0.186 0.000 1.164 335 Y CB -0.620 37.654 38.460 -0.309 0.000 0.982 335 Y HN 0.119 nan 8.280 nan 0.000 0.515 336 F N -0.371 119.576 119.950 -0.006 0.000 2.451 336 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 336 F C 2.093 177.912 175.800 0.031 0.000 1.101 336 F CA 1.000 58.996 58.000 -0.006 0.000 1.436 336 F CB -0.252 38.738 39.000 -0.017 0.000 1.074 336 F HN -0.102 nan 8.300 nan 0.000 0.553 337 R N -0.206 120.391 120.500 0.161 0.000 2.307 337 R HA 0.010 4.349 4.340 -0.001 0.000 0.199 337 R C 0.188 176.542 176.300 0.090 0.000 1.000 337 R CA 0.367 56.535 56.100 0.113 0.000 1.023 337 R CB -0.077 30.263 30.300 0.067 0.000 0.908 337 R HN 0.315 nan 8.270 nan 0.000 0.473 338 Q N 0.959 120.806 119.800 0.078 0.000 2.340 338 Q HA 0.269 4.608 4.340 -0.001 0.000 0.259 338 Q C -2.435 173.614 176.000 0.083 0.000 0.964 338 Q CA -2.342 53.513 55.803 0.088 0.000 0.900 338 Q CB 1.726 30.534 28.738 0.117 0.000 1.228 338 Q HN -0.091 nan 8.270 nan 0.000 0.449 339 P HA -0.037 nan 4.420 nan 0.000 0.269 339 P C -0.827 176.511 177.300 0.064 0.000 1.209 339 P CA -0.043 63.091 63.100 0.056 0.000 0.776 339 P CB 0.602 32.310 31.700 0.012 0.000 0.876 340 V N 4.312 124.260 119.914 0.057 0.000 2.350 340 V HA 0.153 4.272 4.120 -0.001 0.000 0.276 340 V C 0.211 176.287 176.094 -0.030 0.000 1.028 340 V CA -0.484 61.846 62.300 0.050 0.000 0.860 340 V CB 1.495 33.346 31.823 0.047 0.000 0.990 340 V HN 0.220 nan 8.190 nan 0.000 0.453 341 V N 4.888 124.726 119.914 -0.127 0.000 2.364 341 V HA 0.616 4.735 4.120 -0.001 0.000 0.272 341 V C -0.293 175.585 176.094 -0.360 0.000 1.036 341 V CA 0.046 62.219 62.300 -0.212 0.000 0.880 341 V CB 1.207 32.857 31.823 -0.288 0.000 0.991 341 V HN 0.971 nan 8.190 nan 0.000 0.460 342 D N 1.718 122.009 120.400 -0.182 0.000 2.742 342 D HA 0.319 4.958 4.640 -0.001 0.000 0.262 342 D C -0.701 175.654 176.300 0.092 0.000 1.240 342 D CA -0.276 53.640 54.000 -0.140 0.000 0.752 342 D CB 2.526 43.292 40.800 -0.058 0.000 1.290 342 D HN 0.480 nan 8.370 nan 0.000 0.420 343 T N -0.144 114.498 114.554 0.145 0.000 2.923 343 T HA 0.866 5.215 4.350 -0.001 0.000 0.281 343 T C -0.906 173.817 174.700 0.039 0.000 0.995 343 T CA -0.314 61.776 62.100 -0.017 0.000 0.985 343 T CB 0.363 69.215 68.868 -0.026 0.000 1.114 343 T HN 0.286 nan 8.240 nan 0.000 0.548 344 F N -0.627 119.304 119.950 -0.031 0.000 2.741 344 F HA 0.526 5.052 4.527 -0.002 0.000 0.313 344 F C -0.806 174.954 175.800 -0.067 0.000 1.153 344 F CA -1.477 56.486 58.000 -0.061 0.000 0.931 344 F CB 0.468 39.397 39.000 -0.118 0.000 1.335 344 F HN 0.336 nan 8.300 nan 0.000 0.460 345 D N 2.356 122.868 120.400 0.187 0.000 2.417 345 D HA 0.125 4.764 4.640 -0.001 0.000 0.250 345 D C 1.552 177.969 176.300 0.196 0.000 1.166 345 D CA 0.021 54.083 54.000 0.103 0.000 0.881 345 D CB 1.146 41.990 40.800 0.072 0.000 1.164 345 D HN 0.749 nan 8.370 nan 0.000 0.467 346 I N 1.528 122.140 120.570 0.069 0.000 2.700 346 I HA -0.188 3.981 4.170 -0.001 0.000 0.261 346 I C 1.755 177.919 176.117 0.078 0.000 1.219 346 I CA 0.601 61.949 61.300 0.080 0.000 1.463 346 I CB -0.132 37.843 38.000 -0.041 0.000 1.092 346 I HN 0.176 nan 8.210 nan 0.000 0.452 347 R N 1.618 122.143 120.500 0.042 0.000 2.237 347 R HA -0.006 4.334 4.340 -0.001 0.000 0.219 347 R C 2.369 178.649 176.300 -0.033 0.000 1.080 347 R CA 1.593 57.684 56.100 -0.015 0.000 0.995 347 R CB -0.459 29.827 30.300 -0.023 0.000 0.875 347 R HN 0.711 nan 8.270 nan 0.000 0.462 348 I N -1.598 118.989 120.570 0.028 0.000 3.001 348 I HA 0.005 4.174 4.170 -0.001 0.000 0.268 348 I C -0.049 176.090 176.117 0.036 0.000 1.267 348 I CA 0.502 61.815 61.300 0.022 0.000 1.472 348 I CB 0.018 38.013 38.000 -0.007 0.000 1.089 348 I HN -0.104 nan 8.210 nan 0.000 0.468 349 L N 1.393 122.645 121.223 0.049 0.000 2.331 349 L HA 0.304 4.643 4.340 -0.001 0.000 0.278 349 L C 0.853 177.768 176.870 0.074 0.000 1.106 349 L CA -0.033 54.857 54.840 0.084 0.000 0.824 349 L CB 1.523 43.677 42.059 0.159 0.000 1.142 349 L HN 0.241 nan 8.230 nan 0.000 0.443 350 M N 2.768 122.404 119.600 0.059 0.000 2.333 350 M HA 0.364 4.843 4.480 -0.001 0.000 0.257 350 M C 0.048 176.420 176.300 0.119 0.000 1.078 350 M CA 0.120 55.493 55.300 0.122 0.000 1.005 350 M CB 0.797 33.409 32.600 0.020 0.000 1.444 350 M HN 0.716 nan 8.290 nan 0.000 0.496 351 A N 0.254 123.109 122.820 0.059 0.000 2.601 351 A HA 0.468 4.787 4.320 -0.001 0.000 0.291 351 A C -1.163 176.495 177.584 0.125 0.000 1.075 351 A CA -0.860 51.227 52.037 0.083 0.000 0.671 351 A CB 1.159 20.194 19.000 0.058 0.000 1.277 351 A HN 0.128 nan 8.150 nan 0.000 0.417 352 K N 1.050 121.565 120.400 0.192 0.000 2.436 352 K HA 0.282 4.601 4.320 -0.001 0.000 0.275 352 K C 0.748 177.527 176.600 0.298 0.000 0.999 352 K CA 0.605 57.030 56.287 0.230 0.000 0.980 352 K CB 0.300 32.928 32.500 0.214 0.000 0.919 352 K HN 0.997 nan 8.250 nan 0.000 0.484 353 S N 1.893 117.776 115.700 0.305 0.000 2.568 353 S HA 0.087 4.556 4.470 -0.001 0.000 0.282 353 S C 0.039 174.822 174.600 0.306 0.000 1.338 353 S CA -0.959 57.416 58.200 0.292 0.000 1.045 353 S CB 1.101 64.435 63.200 0.224 0.000 0.873 353 S HN 0.321 nan 8.310 nan 0.000 0.516 354 V N 3.061 123.152 119.914 0.295 0.000 2.481 354 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 354 V C 0.293 176.356 176.094 -0.051 0.000 1.042 354 V CA -0.660 61.679 62.300 0.065 0.000 0.928 354 V CB 1.384 33.130 31.823 -0.129 0.000 0.986 354 V HN 1.003 nan 8.190 nan 0.000 0.462 355 K N 4.575 124.903 120.400 -0.120 0.000 2.235 355 K HA 0.429 4.748 4.320 -0.001 0.000 0.266 355 K C -1.578 174.973 176.600 -0.082 0.000 0.980 355 K CA -0.578 55.529 56.287 -0.300 0.000 0.849 355 K CB 1.185 33.442 32.500 -0.405 0.000 1.098 355 K HN 0.620 nan 8.250 nan 0.000 0.445 356 Y N 2.905 123.117 120.300 -0.147 0.000 2.334 356 Y HA 0.306 4.855 4.550 -0.001 0.000 0.336 356 Y C -1.072 174.811 175.900 -0.029 0.000 0.960 356 Y CA -0.314 57.762 58.100 -0.040 0.000 1.164 356 Y CB 1.624 40.111 38.460 0.045 0.000 1.155 356 Y HN 0.612 nan 8.280 nan 0.000 0.478 357 T N 6.355 120.687 114.554 -0.370 0.000 2.767 357 T HA 0.445 4.794 4.350 -0.001 0.000 0.284 357 T C -0.791 173.710 174.700 -0.331 0.000 0.973 357 T CA -0.572 61.371 62.100 -0.260 0.000 0.996 357 T CB 0.829 69.570 68.868 -0.212 0.000 0.927 357 T HN 0.392 nan 8.240 nan 0.000 0.456 358 V N 4.426 124.225 119.914 -0.192 0.000 2.394 358 V HA 0.377 4.497 4.120 -0.001 0.000 0.282 358 V C 0.353 176.155 176.094 -0.487 0.000 1.031 358 V CA -1.067 61.109 62.300 -0.207 0.000 0.881 358 V CB 1.280 33.106 31.823 0.005 0.000 0.982 358 V HN 0.765 nan 8.190 nan 0.000 0.451 359 N N 3.780 122.281 118.700 -0.332 0.000 2.439 359 N HA 0.260 4.999 4.740 -0.001 0.000 0.249 359 N C 0.429 175.810 175.510 -0.215 0.000 1.003 359 N CA -0.407 52.450 53.050 -0.322 0.000 0.942 359 N CB 0.819 39.206 38.487 -0.168 0.000 1.115 359 N HN 0.425 nan 8.380 nan 0.000 0.505 360 F N 2.492 122.440 119.950 -0.004 0.000 2.293 360 F HA 0.008 4.534 4.527 -0.001 0.000 0.300 360 F C 1.979 177.735 175.800 -0.074 0.000 1.086 360 F CA 0.386 58.372 58.000 -0.024 0.000 1.375 360 F CB -0.341 38.666 39.000 0.012 0.000 1.045 360 F HN 0.458 nan 8.300 nan 0.000 0.516 361 L N -0.454 120.820 121.223 0.084 0.000 2.201 361 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 361 L C 2.044 178.918 176.870 0.006 0.000 1.105 361 L CA 1.417 56.275 54.840 0.029 0.000 0.775 361 L CB -0.337 41.732 42.059 0.017 0.000 0.913 361 L HN 0.202 nan 8.230 nan 0.000 0.440 362 E N -0.436 119.764 120.200 0.001 0.000 2.290 362 E HA 0.164 4.514 4.350 -0.001 0.000 0.197 362 E C 0.852 177.452 176.600 0.001 0.000 0.948 362 E CA 0.133 56.527 56.400 -0.011 0.000 0.895 362 E CB 0.291 29.974 29.700 -0.029 0.000 0.865 362 E HN 0.334 nan 8.360 nan 0.000 0.486 363 A N 1.988 124.825 122.820 0.028 0.000 2.445 363 A HA 0.164 4.484 4.320 -0.001 0.000 0.242 363 A C -0.070 177.537 177.584 0.039 0.000 1.075 363 A CA 0.175 52.242 52.037 0.050 0.000 0.777 363 A CB 0.269 19.340 19.000 0.119 0.000 1.013 363 A HN -0.035 nan 8.150 nan 0.000 0.493 364 K N 0.286 120.698 120.400 0.019 0.000 2.118 364 K HA 0.241 4.561 4.320 -0.001 0.000 0.254 364 K C 1.070 177.666 176.600 -0.007 0.000 0.961 364 K CA 0.036 56.321 56.287 -0.004 0.000 0.876 364 K CB 1.352 33.839 32.500 -0.022 0.000 1.077 364 K HN 0.843 nan 8.250 nan 0.000 0.440 365 E N 0.885 121.080 120.200 -0.009 0.000 2.204 365 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 365 E C 1.498 177.951 176.600 -0.245 0.000 0.990 365 E CA 1.270 57.659 56.400 -0.018 0.000 0.821 365 E CB -0.205 29.543 29.700 0.080 0.000 0.750 365 E HN 0.813 nan 8.360 nan 0.000 0.477 366 G N 1.563 110.187 108.800 -0.294 0.000 2.462 366 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 366 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 366 G C 1.095 175.758 174.900 -0.396 0.000 1.121 366 G CA 0.962 45.738 45.100 -0.540 0.000 0.758 366 G HN 0.203 nan 8.290 nan 0.000 0.559 367 D N 0.544 120.841 120.400 -0.172 0.000 2.218 367 D HA -0.063 4.576 4.640 -0.001 0.000 0.204 367 D C 2.329 178.605 176.300 -0.040 0.000 0.976 367 D CA 0.542 54.509 54.000 -0.054 0.000 0.853 367 D CB -0.059 40.754 40.800 0.021 0.000 0.939 367 D HN 0.367 nan 8.370 nan 0.000 0.481 368 L N -0.405 120.774 121.223 -0.074 0.000 2.591 368 L HA 0.081 4.420 4.340 -0.001 0.000 0.228 368 L C 1.778 178.731 176.870 0.138 0.000 1.133 368 L CA 0.159 55.014 54.840 0.025 0.000 0.880 368 L CB -0.345 41.812 42.059 0.163 0.000 1.033 368 L HN 0.095 nan 8.230 nan 0.000 0.450 369 H N 0.069 119.181 119.070 0.070 0.000 2.423 369 H HA 0.018 4.575 4.556 0.001 0.000 0.297 369 H C 1.151 176.512 175.328 0.055 0.000 1.075 369 H CA 0.435 56.507 56.048 0.041 0.000 1.342 369 H CB 0.358 30.127 29.762 0.011 0.000 1.395 369 H HN 0.111 nan 8.280 nan 0.000 0.530 370 R N 1.057 121.643 120.500 0.143 0.000 2.518 370 R HA 0.301 4.641 4.340 -0.001 0.000 0.296 370 R C -2.000 174.283 176.300 -0.029 0.000 1.080 370 R CA -0.436 55.706 56.100 0.069 0.000 0.922 370 R CB 0.868 31.203 30.300 0.059 0.000 1.184 370 R HN 0.058 nan 8.270 nan 0.000 0.445 371 I N 3.468 123.958 120.570 -0.133 0.000 2.359 371 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 371 I C -0.144 175.802 176.117 -0.284 0.000 1.018 371 I CA -0.432 60.673 61.300 -0.326 0.000 1.173 371 I CB 1.778 39.362 38.000 -0.693 0.000 1.326 371 I HN 0.506 nan 8.210 nan 0.000 0.462 372 E N 7.602 127.680 120.200 -0.202 0.000 2.115 372 E HA 0.458 4.807 4.350 -0.001 0.000 0.282 372 E C -0.941 175.570 176.600 -0.149 0.000 0.987 372 E CA -0.531 55.799 56.400 -0.117 0.000 0.797 372 E CB 0.978 30.659 29.700 -0.032 0.000 1.086 372 E HN 0.532 nan 8.360 nan 0.000 0.397 373 I N 7.360 127.858 120.570 -0.120 0.000 2.428 373 I HA 0.294 4.463 4.170 -0.001 0.000 0.279 373 I C -2.288 173.865 176.117 0.060 0.000 1.040 373 I CA -2.357 58.928 61.300 -0.025 0.000 1.171 373 I CB 1.148 39.128 38.000 -0.034 0.000 1.312 373 I HN 0.296 nan 8.210 nan 0.000 0.470 374 P HA 0.313 nan 4.420 nan 0.000 0.278 374 P C -0.990 176.246 177.300 -0.105 0.000 1.238 374 P CA -0.103 62.917 63.100 -0.134 0.000 0.794 374 P CB 0.532 32.166 31.700 -0.110 0.000 0.955 375 F N -0.795 119.034 119.950 -0.201 0.000 2.588 375 F HA 0.784 5.310 4.527 -0.002 0.000 0.310 375 F C -0.609 174.911 175.800 -0.466 0.000 1.082 375 F CA -1.478 56.257 58.000 -0.443 0.000 0.929 375 F CB 2.136 40.726 39.000 -0.683 0.000 1.254 375 F HN 0.089 nan 8.300 nan 0.000 0.455 376 K N 3.119 123.294 120.400 -0.374 0.000 2.656 376 K HA 0.498 4.817 4.320 -0.001 0.000 0.241 376 K C -2.163 174.142 176.600 -0.492 0.000 0.967 376 K CA -0.375 55.710 56.287 -0.335 0.000 0.946 376 K CB 0.651 32.990 32.500 -0.269 0.000 1.164 376 K HN 0.576 nan 8.250 nan 0.000 0.459 377 F N 3.202 123.108 119.950 -0.073 0.000 2.396 377 F HA 0.264 4.790 4.527 -0.002 0.000 0.343 377 F C 0.779 176.429 175.800 -0.250 0.000 1.104 377 F CA -0.355 57.563 58.000 -0.136 0.000 1.161 377 F CB 0.756 39.734 39.000 -0.037 0.000 1.146 377 F HN 0.358 nan 8.300 nan 0.000 0.522 378 H N 4.715 123.918 119.070 0.220 0.000 2.690 378 H HA 0.224 4.780 4.556 -0.001 0.000 0.289 378 H C -0.037 175.346 175.328 0.092 0.000 1.089 378 H CA -0.684 55.431 56.048 0.113 0.000 1.299 378 H CB 0.748 30.552 29.762 0.069 0.000 1.405 378 H HN 0.325 nan 8.280 nan 0.000 0.463 379 M N 4.172 123.854 119.600 0.138 0.000 2.246 379 M HA -0.019 4.460 4.480 -0.001 0.000 0.350 379 M C 1.230 177.542 176.300 0.020 0.000 1.406 379 M CA 0.185 55.521 55.300 0.061 0.000 1.089 379 M CB 0.255 32.855 32.600 0.000 0.000 1.782 379 M HN 0.584 nan 8.290 nan 0.000 0.457 380 L N 2.607 123.823 121.223 -0.011 0.000 2.513 380 L HA 0.098 4.437 4.340 -0.001 0.000 0.222 380 L C -0.027 176.568 176.870 -0.459 0.000 1.096 380 L CA 0.354 55.087 54.840 -0.179 0.000 0.857 380 L CB -0.076 41.889 42.059 -0.156 0.000 1.026 380 L HN 0.694 nan 8.230 nan 0.000 0.469 381 H N -1.780 117.297 119.070 0.012 0.000 2.851 381 H HA 0.386 4.941 4.556 -0.001 0.000 0.372 381 H C -0.503 174.820 175.328 -0.009 0.000 1.158 381 H CA -0.581 55.475 56.048 0.012 0.000 1.159 381 H CB 1.625 31.400 29.762 0.020 0.000 1.757 381 H HN -0.173 nan 8.280 nan 0.000 0.546 382 S N 1.058 116.832 115.700 0.123 0.000 2.586 382 S HA 0.756 5.225 4.470 -0.001 0.000 0.274 382 S C 0.458 175.144 174.600 0.142 0.000 1.281 382 S CA -0.016 58.230 58.200 0.076 0.000 1.035 382 S CB 1.411 64.692 63.200 0.134 0.000 0.962 382 S HN 0.983 nan 8.310 nan 0.000 0.512 383 G N 0.577 109.468 108.800 0.151 0.000 2.341 383 G HA2 0.266 4.226 3.960 -0.001 0.000 0.293 383 G HA3 0.266 4.226 3.960 -0.001 0.000 0.293 383 G C -1.961 173.023 174.900 0.139 0.000 1.298 383 G CA -1.152 44.058 45.100 0.183 0.000 0.868 383 G HN 0.614 nan 8.290 nan 0.000 0.540 384 L N 0.691 121.934 121.223 0.033 0.000 2.290 384 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 384 L C 0.191 176.829 176.870 -0.387 0.000 1.078 384 L CA -0.969 53.776 54.840 -0.158 0.000 0.815 384 L CB 1.393 43.295 42.059 -0.261 0.000 1.162 384 L HN 0.274 nan 8.230 nan 0.000 0.435 385 V N 3.214 122.938 119.914 -0.317 0.000 2.385 385 V HA 0.085 4.204 4.120 -0.001 0.000 0.269 385 V C 0.506 176.381 176.094 -0.364 0.000 1.043 385 V CA -0.242 61.883 62.300 -0.292 0.000 0.906 385 V CB 0.738 32.509 31.823 -0.088 0.000 0.995 385 V HN 0.705 nan 8.190 nan 0.000 0.467 386 H N 2.712 121.581 119.070 -0.335 0.000 2.563 386 H HA 0.508 5.063 4.556 -0.002 0.000 0.264 386 H C 1.095 176.043 175.328 -0.633 0.000 0.957 386 H CA 0.764 56.629 56.048 -0.305 0.000 1.173 386 H CB 0.874 30.558 29.762 -0.129 0.000 1.420 386 H HN 0.849 nan 8.280 nan 0.000 0.551 387 G N -0.622 107.400 108.800 -1.296 0.000 2.335 387 G HA2 0.308 4.267 3.960 -0.001 0.000 0.291 387 G HA3 0.308 4.267 3.960 -0.001 0.000 0.291 387 G C -1.947 172.180 174.900 -1.288 0.000 1.261 387 G CA -0.994 43.132 45.100 -1.624 0.000 0.871 387 G HN 0.017 nan 8.290 nan 0.000 0.491 388 L N 0.623 121.516 121.223 -0.551 0.000 2.341 388 L HA 0.748 5.087 4.340 -0.001 0.000 0.278 388 L C 0.491 177.472 176.870 0.185 0.000 1.005 388 L CA -0.975 53.721 54.840 -0.240 0.000 0.818 388 L CB 1.909 43.738 42.059 -0.384 0.000 1.259 388 L HN 0.857 nan 8.230 nan 0.000 0.418 389 A N 2.916 125.806 122.820 0.116 0.000 2.303 389 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 389 A C -1.178 176.407 177.584 0.001 0.000 1.149 389 A CA -0.219 51.940 52.037 0.204 0.000 0.822 389 A CB 0.555 19.688 19.000 0.221 0.000 1.131 389 A HN 0.486 nan 8.150 nan 0.000 0.493 390 F N 0.505 120.640 119.950 0.309 0.000 2.540 390 F HA 0.669 5.196 4.527 -0.001 0.000 0.317 390 F C -0.177 175.899 175.800 0.460 0.000 1.104 390 F CA -0.276 57.852 58.000 0.213 0.000 0.913 390 F CB 1.663 40.780 39.000 0.195 0.000 1.170 390 F HN 0.889 nan 8.300 nan 0.000 0.450 391 W N 2.639 124.181 121.300 0.404 0.000 3.018 391 W HA 0.838 5.497 4.660 -0.001 0.000 0.382 391 W C -2.195 174.548 176.519 0.372 0.000 1.161 391 W CA -1.969 55.550 57.345 0.289 0.000 1.144 391 W CB 0.945 30.448 29.460 0.073 0.000 1.499 391 W HN 0.435 nan 8.180 nan 0.000 0.596 392 F N -0.096 120.069 119.950 0.359 0.000 2.631 392 F HA 0.740 5.267 4.527 -0.000 0.000 0.308 392 F C -1.303 174.632 175.800 0.224 0.000 1.097 392 F CA -1.178 56.942 58.000 0.200 0.000 0.952 392 F CB 1.722 40.706 39.000 -0.027 0.000 1.307 392 F HN 0.222 nan 8.300 nan 0.000 0.450 393 D N 1.397 122.035 120.400 0.397 0.000 2.433 393 D HA 0.630 5.269 4.640 -0.001 0.000 0.236 393 D C -1.310 175.206 176.300 0.360 0.000 1.026 393 D CA -0.496 53.711 54.000 0.344 0.000 0.884 393 D CB 2.891 43.971 40.800 0.466 0.000 1.384 393 D HN 0.587 nan 8.370 nan 0.000 0.477 394 V N 0.038 120.097 119.914 0.242 0.000 2.823 394 V HA 0.820 4.939 4.120 -0.001 0.000 0.312 394 V C -1.313 174.564 176.094 -0.362 0.000 1.072 394 V CA -0.534 61.740 62.300 -0.043 0.000 0.937 394 V CB 1.905 33.654 31.823 -0.123 0.000 1.013 394 V HN 0.742 nan 8.190 nan 0.000 0.430 395 A N 4.836 127.182 122.820 -0.791 0.000 2.355 395 A HA 0.874 5.193 4.320 -0.001 0.000 0.317 395 A C -1.373 175.610 177.584 -1.001 0.000 1.094 395 A CA -0.409 50.925 52.037 -1.170 0.000 0.764 395 A CB 1.064 18.939 19.000 -1.874 0.000 1.230 395 A HN 0.685 nan 8.150 nan 0.000 0.448 396 F N 2.346 121.873 119.950 -0.706 0.000 2.313 396 F HA 0.401 4.927 4.527 -0.001 0.000 0.369 396 F C 0.143 175.575 175.800 -0.613 0.000 1.109 396 F CA -0.457 57.007 58.000 -0.894 0.000 1.132 396 F CB 0.927 39.132 39.000 -1.325 0.000 1.291 396 F HN 0.331 nan 8.300 nan 0.000 0.496 397 I N 3.725 124.154 120.570 -0.235 0.000 2.260 397 I HA 0.277 4.446 4.170 -0.001 0.000 0.297 397 I C 0.963 177.193 176.117 0.189 0.000 1.143 397 I CA -0.044 61.227 61.300 -0.048 0.000 1.271 397 I CB -0.117 37.843 38.000 -0.067 0.000 1.461 397 I HN 0.693 nan 8.210 nan 0.000 0.530 398 G N 2.885 111.827 108.800 0.238 0.000 2.535 398 G HA2 0.246 4.205 3.960 -0.001 0.000 0.303 398 G HA3 0.246 4.205 3.960 -0.001 0.000 0.303 398 G C 0.640 175.628 174.900 0.146 0.000 1.237 398 G CA -0.400 44.905 45.100 0.342 0.000 0.986 398 G HN 0.459 nan 8.290 nan 0.000 0.494 399 S N -0.716 115.036 115.700 0.087 0.000 2.387 399 S HA -0.042 4.427 4.470 -0.001 0.000 0.226 399 S C 2.210 176.822 174.600 0.020 0.000 1.026 399 S CA 0.690 58.907 58.200 0.028 0.000 0.972 399 S CB -0.219 62.972 63.200 -0.014 0.000 0.814 399 S HN 0.455 nan 8.310 nan 0.000 0.477 400 I N 0.796 121.376 120.570 0.015 0.000 2.364 400 I HA 0.110 4.279 4.170 -0.001 0.000 0.241 400 I C 0.869 177.008 176.117 0.036 0.000 1.082 400 I CA 0.579 61.880 61.300 0.001 0.000 1.401 400 I CB 0.066 38.031 38.000 -0.058 0.000 1.126 400 I HN 0.322 nan 8.210 nan 0.000 0.429 401 M N -1.866 117.771 119.600 0.061 0.000 2.683 401 M HA 0.477 4.957 4.480 -0.001 0.000 0.274 401 M C -1.070 175.266 176.300 0.060 0.000 1.272 401 M CA -0.680 54.657 55.300 0.062 0.000 0.833 401 M CB 2.122 34.757 32.600 0.059 0.000 1.708 401 M HN -0.380 nan 8.290 nan 0.000 0.463 402 T N 1.614 116.190 114.554 0.036 0.000 2.767 402 T HA 0.650 4.999 4.350 -0.001 0.000 0.284 402 T C -0.906 173.774 174.700 -0.034 0.000 0.973 402 T CA -0.475 61.600 62.100 -0.042 0.000 0.996 402 T CB 1.315 70.149 68.868 -0.057 0.000 0.927 402 T HN 0.461 nan 8.240 nan 0.000 0.456 403 V N 3.946 123.798 119.914 -0.103 0.000 2.495 403 V HA 0.480 4.599 4.120 -0.001 0.000 0.298 403 V C -0.985 175.082 176.094 -0.044 0.000 1.031 403 V CA -1.064 61.230 62.300 -0.010 0.000 0.871 403 V CB 1.649 33.446 31.823 -0.043 0.000 0.988 403 V HN 0.859 nan 8.190 nan 0.000 0.432 404 W N 4.760 126.112 121.300 0.086 0.000 2.469 404 W HA 0.684 5.343 4.660 -0.001 0.000 0.320 404 W C -0.423 176.154 176.519 0.097 0.000 1.086 404 W CA -0.532 56.861 57.345 0.079 0.000 1.211 404 W CB 1.564 31.047 29.460 0.038 0.000 1.298 404 W HN 0.368 nan 8.180 nan 0.000 0.525 405 L N 3.679 125.108 121.223 0.344 0.000 2.298 405 L HA 0.605 4.944 4.340 -0.001 0.000 0.284 405 L C -0.353 176.634 176.870 0.196 0.000 1.013 405 L CA -0.226 54.767 54.840 0.255 0.000 0.824 405 L CB 1.222 43.448 42.059 0.279 0.000 1.221 405 L HN 0.247 nan 8.230 nan 0.000 0.418 406 S N 1.850 117.617 115.700 0.111 0.000 2.482 406 S HA 0.572 5.041 4.470 -0.001 0.000 0.303 406 S C 0.571 175.101 174.600 -0.116 0.000 1.091 406 S CA 0.058 58.261 58.200 0.004 0.000 1.057 406 S CB 1.159 64.350 63.200 -0.015 0.000 1.031 406 S HN 0.806 nan 8.310 nan 0.000 0.485 407 T N 1.628 116.023 114.554 -0.266 0.000 3.214 407 T HA 0.542 4.891 4.350 -0.001 0.000 0.264 407 T C 0.563 175.085 174.700 -0.297 0.000 1.012 407 T CA -0.069 61.846 62.100 -0.309 0.000 0.901 407 T CB -0.103 68.404 68.868 -0.601 0.000 1.070 407 T HN 0.716 nan 8.240 nan 0.000 0.561 408 A N 3.244 125.828 122.820 -0.393 0.000 2.483 408 A HA 0.455 4.774 4.320 -0.001 0.000 0.238 408 A C -0.616 176.517 177.584 -0.752 0.000 1.070 408 A CA -1.258 50.231 52.037 -0.913 0.000 0.770 408 A CB 0.286 18.820 19.000 -0.776 0.000 1.008 408 A HN 0.307 nan 8.150 nan 0.000 0.497 409 P HA -0.082 nan 4.420 nan 0.000 0.233 409 P C 1.041 178.037 177.300 -0.506 0.000 1.167 409 P CA 1.578 64.228 63.100 -0.749 0.000 0.770 409 P CB -0.254 30.845 31.700 -1.002 0.000 0.837 410 T N -4.205 110.065 114.554 -0.473 0.000 3.148 410 T HA 0.114 4.463 4.350 -0.001 0.000 0.253 410 T C 0.524 175.085 174.700 -0.232 0.000 1.134 410 T CA 0.123 62.047 62.100 -0.294 0.000 1.051 410 T CB -0.103 68.615 68.868 -0.249 0.000 0.959 410 T HN 0.016 nan 8.240 nan 0.000 0.525 411 E N 1.630 121.673 120.200 -0.262 0.000 2.299 411 E HA 0.524 4.873 4.350 -0.001 0.000 0.265 411 E C -2.737 173.769 176.600 -0.157 0.000 0.911 411 E CA -2.645 53.645 56.400 -0.183 0.000 0.789 411 E CB 1.367 30.956 29.700 -0.185 0.000 1.246 411 E HN -0.033 nan 8.360 nan 0.000 0.427 412 P HA -0.049 nan 4.420 nan 0.000 0.265 412 P C -0.626 176.613 177.300 -0.103 0.000 1.187 412 P CA -0.215 62.837 63.100 -0.079 0.000 0.766 412 P CB 0.274 31.957 31.700 -0.028 0.000 0.820 413 L N 3.267 124.414 121.223 -0.125 0.000 2.453 413 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 413 L C 0.818 177.581 176.870 -0.179 0.000 1.182 413 L CA 0.879 55.601 54.840 -0.197 0.000 0.858 413 L CB 0.066 41.985 42.059 -0.233 0.000 1.120 413 L HN 0.640 nan 8.230 nan 0.000 0.474 414 T N 0.415 114.844 114.554 -0.208 0.000 2.919 414 T HA 0.302 4.651 4.350 -0.001 0.000 0.282 414 T C 1.185 175.678 174.700 -0.345 0.000 1.020 414 T CA 0.175 62.205 62.100 -0.117 0.000 0.994 414 T CB 0.699 69.652 68.868 0.141 0.000 1.180 414 T HN 0.738 nan 8.240 nan 0.000 0.566 415 H N -1.018 117.866 119.070 -0.310 0.000 2.545 415 H HA -0.017 4.538 4.556 -0.002 0.000 0.282 415 H C 0.862 176.118 175.328 -0.121 0.000 1.020 415 H CA 0.554 56.395 56.048 -0.344 0.000 1.243 415 H CB -0.160 29.399 29.762 -0.337 0.000 1.377 415 H HN 0.627 nan 8.280 nan 0.000 0.581 416 W N 0.987 122.065 121.300 -0.371 0.000 2.905 416 W HA 0.033 4.691 4.660 -0.002 0.000 0.251 416 W C 0.278 177.024 176.519 0.379 0.000 1.305 416 W CA 0.138 57.523 57.345 0.067 0.000 1.465 416 W CB -0.411 29.083 29.460 0.056 0.000 1.122 416 W HN 0.122 nan 8.180 nan 0.000 0.659 417 Y N -0.772 119.663 120.300 0.224 0.000 2.857 417 Y HA -0.401 4.148 4.550 -0.002 0.000 0.463 417 Y C 0.816 176.782 175.900 0.111 0.000 1.175 417 Y CA 1.302 59.445 58.100 0.072 0.000 2.549 417 Y CB -1.587 36.895 38.460 0.038 0.000 1.208 417 Y HN -0.082 nan 8.280 nan 0.000 0.633 418 Q N -1.461 118.529 119.800 0.315 0.000 2.544 418 Q HA 0.770 5.109 4.340 -0.001 0.000 0.291 418 Q C -1.683 174.519 176.000 0.336 0.000 1.068 418 Q CA -0.865 55.139 55.803 0.335 0.000 0.785 418 Q CB 2.871 31.761 28.738 0.253 0.000 1.481 418 Q HN 0.354 nan 8.270 nan 0.000 0.430 419 V N 0.835 120.994 119.914 0.408 0.000 2.588 419 V HA 0.620 4.739 4.120 -0.001 0.000 0.304 419 V C -0.796 175.514 176.094 0.360 0.000 1.042 419 V CA -0.775 61.691 62.300 0.277 0.000 0.877 419 V CB 1.781 33.718 31.823 0.190 0.000 0.996 419 V HN 0.551 nan 8.190 nan 0.000 0.425 420 R N 2.487 123.103 120.500 0.192 0.000 2.599 420 R HA 0.701 5.040 4.340 -0.001 0.000 0.295 420 R C -1.468 174.976 176.300 0.239 0.000 0.963 420 R CA -0.454 55.757 56.100 0.184 0.000 0.883 420 R CB 1.951 32.082 30.300 -0.282 0.000 1.171 420 R HN 0.688 nan 8.270 nan 0.000 0.450 421 C N 4.318 123.847 119.300 0.381 0.000 2.301 421 C HA 0.426 4.885 4.460 -0.001 0.000 0.323 421 C C 0.250 175.356 174.990 0.192 0.000 1.265 421 C CA -0.930 58.247 59.018 0.264 0.000 1.503 421 C CB 0.134 28.044 27.740 0.284 0.000 2.195 421 C HN 0.681 nan 8.230 nan 0.000 0.477 422 L N 3.527 124.863 121.223 0.188 0.000 2.426 422 L HA 0.347 4.687 4.340 -0.001 0.000 0.271 422 L C 0.014 177.027 176.870 0.237 0.000 1.169 422 L CA -0.087 54.865 54.840 0.187 0.000 0.836 422 L CB 0.198 42.420 42.059 0.271 0.000 1.112 422 L HN 0.480 nan 8.230 nan 0.000 0.465 423 F N 0.968 121.112 119.950 0.323 0.000 2.444 423 F HA 0.088 4.614 4.527 -0.002 0.000 0.331 423 F C 1.629 177.682 175.800 0.422 0.000 1.167 423 F CA -0.341 57.830 58.000 0.284 0.000 1.262 423 F CB 0.222 39.312 39.000 0.149 0.000 1.196 423 F HN 0.522 nan 8.300 nan 0.000 0.583 424 Q N 0.134 120.189 119.800 0.424 0.000 2.170 424 Q HA -0.040 4.299 4.340 -0.001 0.000 0.203 424 Q C -0.126 176.028 176.000 0.256 0.000 0.976 424 Q CA 1.154 57.020 55.803 0.105 0.000 0.858 424 Q CB -0.015 28.720 28.738 -0.006 0.000 0.907 424 Q HN 0.514 nan 8.270 nan 0.000 0.433 425 S N 0.436 116.310 115.700 0.289 0.000 2.541 425 S HA 0.412 4.881 4.470 -0.001 0.000 0.280 425 S C -2.631 172.043 174.600 0.124 0.000 1.112 425 S CA -1.252 57.074 58.200 0.209 0.000 0.925 425 S CB 2.116 65.370 63.200 0.090 0.000 1.067 425 S HN -0.080 nan 8.310 nan 0.000 0.479 426 P HA 0.251 nan 4.420 nan 0.000 0.269 426 P C -1.131 176.117 177.300 -0.087 0.000 1.209 426 P CA -0.208 62.810 63.100 -0.135 0.000 0.776 426 P CB 0.325 31.823 31.700 -0.337 0.000 0.876 427 L N 2.667 123.838 121.223 -0.087 0.000 2.322 427 L HA 0.445 4.784 4.340 -0.001 0.000 0.281 427 L C 0.186 177.041 176.870 -0.026 0.000 1.014 427 L CA -0.995 53.803 54.840 -0.070 0.000 0.815 427 L CB 0.800 42.784 42.059 -0.126 0.000 1.247 427 L HN 0.292 nan 8.230 nan 0.000 0.421 428 F N 3.587 123.477 119.950 -0.101 0.000 2.467 428 F HA 0.578 5.104 4.527 -0.001 0.000 0.362 428 F C 0.059 175.829 175.800 -0.051 0.000 1.090 428 F CA -0.581 57.373 58.000 -0.078 0.000 1.202 428 F CB 0.743 39.707 39.000 -0.060 0.000 1.113 428 F HN 0.467 nan 8.300 nan 0.000 0.541 429 A N 6.906 129.238 122.820 -0.814 0.000 2.374 429 A HA 0.576 4.895 4.320 -0.001 0.000 0.305 429 A C -0.978 176.093 177.584 -0.856 0.000 1.053 429 A CA -1.043 50.552 52.037 -0.736 0.000 0.726 429 A CB 1.019 19.840 19.000 -0.297 0.000 1.229 429 A HN 0.765 nan 8.150 nan 0.000 0.431 430 K N 1.544 121.518 120.400 -0.709 0.000 2.154 430 K HA 0.581 4.900 4.320 -0.001 0.000 0.264 430 K C 0.395 176.902 176.600 -0.155 0.000 1.008 430 K CA -0.195 55.889 56.287 -0.337 0.000 0.937 430 K CB 1.240 33.636 32.500 -0.173 0.000 1.002 430 K HN 0.825 nan 8.250 nan 0.000 0.469 431 A N 1.126 123.905 122.820 -0.068 0.000 2.567 431 A HA 0.320 4.639 4.320 -0.001 0.000 0.240 431 A C 1.305 178.867 177.584 -0.035 0.000 1.053 431 A CA 0.971 52.980 52.037 -0.048 0.000 0.755 431 A CB -0.908 18.063 19.000 -0.049 0.000 0.978 431 A HN 0.954 nan 8.150 nan 0.000 0.507 432 G N 2.099 110.890 108.800 -0.014 0.000 2.268 432 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.240 432 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.240 432 G C 0.098 175.009 174.900 0.019 0.000 1.010 432 G CA 0.386 45.490 45.100 0.007 0.000 0.618 432 G HN 0.836 nan 8.290 nan 0.000 0.516 433 D N 1.514 121.904 120.400 -0.016 0.000 2.368 433 D HA 0.500 5.139 4.640 -0.001 0.000 0.240 433 D C 1.038 177.351 176.300 0.023 0.000 1.169 433 D CA 1.252 55.238 54.000 -0.023 0.000 0.906 433 D CB 0.961 41.703 40.800 -0.097 0.000 1.187 433 D HN 0.539 nan 8.370 nan 0.000 0.435 434 T N -1.276 113.288 114.554 0.017 0.000 2.823 434 T HA 0.559 4.908 4.350 -0.001 0.000 0.279 434 T C -0.428 174.283 174.700 0.020 0.000 0.998 434 T CA -0.993 61.115 62.100 0.014 0.000 0.994 434 T CB 1.111 69.972 68.868 -0.012 0.000 0.960 434 T HN 0.170 nan 8.240 nan 0.000 0.448 435 L N 3.455 124.731 121.223 0.087 0.000 2.298 435 L HA 0.711 5.050 4.340 -0.001 0.000 0.284 435 L C -0.129 176.891 176.870 0.249 0.000 1.013 435 L CA 0.061 55.002 54.840 0.168 0.000 0.824 435 L CB 1.364 43.569 42.059 0.242 0.000 1.221 435 L HN 1.050 nan 8.230 nan 0.000 0.418 436 S N 2.996 118.772 115.700 0.128 0.000 2.599 436 S HA 1.061 5.531 4.470 -0.001 0.000 0.287 436 S C -0.311 174.127 174.600 -0.271 0.000 1.105 436 S CA -0.022 58.137 58.200 -0.067 0.000 0.899 436 S CB 2.027 65.141 63.200 -0.144 0.000 1.100 436 S HN 1.260 nan 8.310 nan 0.000 0.482 437 G N 0.414 108.691 108.800 -0.872 0.000 2.367 437 G HA2 0.496 4.455 3.960 -0.001 0.000 0.272 437 G HA3 0.496 4.455 3.960 -0.001 0.000 0.272 437 G C -0.797 173.254 174.900 -1.416 0.000 1.271 437 G CA 0.050 44.601 45.100 -0.915 0.000 0.893 437 G HN 1.888 nan 8.290 nan 0.000 0.485 438 T N -3.080 110.991 114.554 -0.804 0.000 2.916 438 T HA 0.548 4.898 4.350 -0.001 0.000 0.305 438 T C -0.927 173.892 174.700 0.197 0.000 1.119 438 T CA -0.117 61.783 62.100 -0.333 0.000 1.008 438 T CB 1.416 70.186 68.868 -0.163 0.000 1.129 438 T HN 1.864 nan 8.240 nan 0.000 0.480 439 C N 4.792 124.295 119.300 0.338 0.000 2.264 439 C HA 0.778 5.237 4.460 -0.001 0.000 0.324 439 C C -0.397 174.678 174.990 0.142 0.000 1.267 439 C CA -0.733 58.488 59.018 0.337 0.000 1.618 439 C CB -1.135 26.869 27.740 0.440 0.000 2.278 439 C HN 0.927 nan 8.230 nan 0.000 0.499 440 L N 7.653 128.941 121.223 0.108 0.000 2.280 440 L HA 0.599 4.938 4.340 -0.001 0.000 0.287 440 L C -0.591 176.301 176.870 0.037 0.000 1.023 440 L CA -0.098 54.764 54.840 0.037 0.000 0.819 440 L CB 1.056 43.138 42.059 0.039 0.000 1.212 440 L HN 0.658 nan 8.230 nan 0.000 0.420 441 L N 6.810 128.017 121.223 -0.028 0.000 2.255 441 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 441 L C -0.471 176.505 176.870 0.176 0.000 1.046 441 L CA -0.273 54.572 54.840 0.010 0.000 0.816 441 L CB 0.802 42.681 42.059 -0.300 0.000 1.197 441 L HN 0.498 nan 8.230 nan 0.000 0.427 442 I N 3.217 123.928 120.570 0.236 0.000 2.330 442 I HA 0.407 4.576 4.170 -0.001 0.000 0.289 442 I C 0.680 176.828 176.117 0.052 0.000 1.001 442 I CA -0.383 61.007 61.300 0.149 0.000 1.193 442 I CB 1.708 39.743 38.000 0.060 0.000 1.345 442 I HN 0.650 nan 8.210 nan 0.000 0.461 443 A N 5.670 128.393 122.820 -0.162 0.000 2.511 443 A HA 0.340 4.659 4.320 -0.001 0.000 0.242 443 A C -0.043 177.328 177.584 -0.355 0.000 1.069 443 A CA -0.144 51.480 52.037 -0.689 0.000 0.763 443 A CB -0.105 18.565 19.000 -0.550 0.000 1.001 443 A HN 0.859 nan 8.150 nan 0.000 0.498 444 N N 0.645 119.135 118.700 -0.349 0.000 2.619 444 N HA 0.322 5.061 4.740 -0.001 0.000 0.294 444 N C 0.459 175.862 175.510 -0.179 0.000 1.279 444 N CA -0.526 52.408 53.050 -0.194 0.000 0.867 444 N CB 0.669 39.086 38.487 -0.118 0.000 1.329 444 N HN 0.518 nan 8.380 nan 0.000 0.557 445 K N -0.670 119.657 120.400 -0.122 0.000 2.504 445 K HA 0.034 4.354 4.320 -0.001 0.000 0.195 445 K C 0.107 176.654 176.600 -0.089 0.000 1.036 445 K CA 0.708 56.934 56.287 -0.101 0.000 0.984 445 K CB -0.031 32.426 32.500 -0.071 0.000 0.788 445 K HN 0.459 nan 8.250 nan 0.000 0.488 446 R N 1.269 121.716 120.500 -0.089 0.000 2.694 446 R HA 0.131 4.470 4.340 -0.001 0.000 0.334 446 R C -0.465 175.783 176.300 -0.086 0.000 1.143 446 R CA -0.128 55.932 56.100 -0.067 0.000 1.073 446 R CB 0.158 30.435 30.300 -0.038 0.000 1.366 446 R HN 0.255 nan 8.270 nan 0.000 0.577 447 Q N -0.512 119.207 119.800 -0.135 0.000 2.481 447 Q HA -0.251 4.089 4.340 -0.001 0.000 0.272 447 Q C -0.248 175.686 176.000 -0.109 0.000 1.157 447 Q CA 1.145 56.846 55.803 -0.169 0.000 0.935 447 Q CB -1.085 27.507 28.738 -0.243 0.000 1.338 447 Q HN 0.351 nan 8.270 nan 0.000 0.494 448 S N -2.110 113.513 115.700 -0.128 0.000 3.121 448 S HA 0.806 5.275 4.470 -0.001 0.000 0.324 448 S C -1.940 172.531 174.600 -0.215 0.000 1.192 448 S CA -0.671 57.516 58.200 -0.022 0.000 0.937 448 S CB 1.119 64.359 63.200 0.066 0.000 1.336 448 S HN 0.231 nan 8.310 nan 0.000 0.664 449 Y N 1.058 121.373 120.300 0.025 0.000 2.492 449 Y HA 0.410 4.961 4.550 0.002 0.000 0.346 449 Y C -0.688 175.218 175.900 0.010 0.000 0.997 449 Y CA -0.892 57.214 58.100 0.010 0.000 1.025 449 Y CB 1.463 39.927 38.460 0.007 0.000 1.263 449 Y HN 0.509 nan 8.280 nan 0.000 0.454 450 D N 3.797 124.279 120.400 0.135 0.000 2.277 450 D HA 0.337 4.976 4.640 -0.001 0.000 0.249 450 D C -0.492 175.882 176.300 0.124 0.000 1.134 450 D CA 0.186 54.249 54.000 0.105 0.000 0.863 450 D CB 1.559 42.397 40.800 0.062 0.000 1.143 450 D HN 0.390 nan 8.370 nan 0.000 0.458 451 I N 1.388 122.018 120.570 0.101 0.000 2.330 451 I HA 0.096 4.265 4.170 -0.001 0.000 0.289 451 I C 0.358 176.546 176.117 0.120 0.000 1.001 451 I CA -0.406 60.949 61.300 0.092 0.000 1.193 451 I CB 1.484 39.511 38.000 0.044 0.000 1.345 451 I HN 0.093 nan 8.210 nan 0.000 0.461 452 S N 7.747 123.524 115.700 0.128 0.000 2.474 452 S HA 0.697 5.166 4.470 -0.001 0.000 0.321 452 S C -0.716 174.001 174.600 0.196 0.000 1.080 452 S CA -0.446 57.839 58.200 0.142 0.000 1.106 452 S CB 0.442 63.702 63.200 0.101 0.000 0.984 452 S HN 0.455 nan 8.310 nan 0.000 0.464 453 I N 4.432 125.153 120.570 0.252 0.000 2.509 453 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 453 I C -0.717 175.589 176.117 0.315 0.000 1.020 453 I CA -0.886 60.630 61.300 0.360 0.000 1.088 453 I CB 2.112 40.395 38.000 0.472 0.000 1.267 453 I HN 0.408 nan 8.210 nan 0.000 0.430 454 V N 5.668 125.756 119.914 0.290 0.000 2.760 454 V HA 0.932 5.051 4.120 -0.001 0.000 0.309 454 V C -1.139 175.054 176.094 0.166 0.000 1.077 454 V CA -0.103 62.285 62.300 0.148 0.000 0.910 454 V CB 1.810 33.661 31.823 0.048 0.000 1.008 454 V HN 0.862 nan 8.190 nan 0.000 0.424 455 A N 5.414 128.238 122.820 0.007 0.000 2.549 455 A HA 0.886 5.205 4.320 -0.001 0.000 0.297 455 A C -1.211 176.301 177.584 -0.121 0.000 1.061 455 A CA -0.597 51.454 52.037 0.024 0.000 0.690 455 A CB 2.272 21.270 19.000 -0.004 0.000 1.287 455 A HN 0.828 nan 8.150 nan 0.000 0.402 456 Q N 0.812 120.582 119.800 -0.051 0.000 2.345 456 Q HA 0.563 4.902 4.340 -0.001 0.000 0.275 456 Q C -1.744 174.233 176.000 -0.039 0.000 1.063 456 Q CA -0.668 55.092 55.803 -0.071 0.000 0.819 456 Q CB 2.568 31.265 28.738 -0.069 0.000 1.356 456 Q HN 0.598 nan 8.270 nan 0.000 0.418 457 V N 4.418 124.298 119.914 -0.056 0.000 2.389 457 V HA 0.021 4.140 4.120 -0.001 0.000 0.264 457 V C 0.495 176.565 176.094 -0.041 0.000 1.049 457 V CA -0.021 62.250 62.300 -0.049 0.000 0.932 457 V CB 0.976 32.753 31.823 -0.078 0.000 1.011 457 V HN 0.835 nan 8.190 nan 0.000 0.475 458 D N 3.367 123.747 120.400 -0.032 0.000 2.123 458 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 458 D C 1.834 178.120 176.300 -0.024 0.000 0.992 458 D CA 1.379 55.361 54.000 -0.030 0.000 0.833 458 D CB 0.200 40.984 40.800 -0.027 0.000 0.954 458 D HN 0.610 nan 8.370 nan 0.000 0.455 459 Q N -0.474 119.312 119.800 -0.025 0.000 2.369 459 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 459 Q C 1.577 177.571 176.000 -0.010 0.000 0.963 459 Q CA 1.001 56.794 55.803 -0.017 0.000 0.894 459 Q CB 0.104 28.830 28.738 -0.020 0.000 0.965 459 Q HN 0.206 nan 8.270 nan 0.000 0.475 460 T N -2.876 111.669 114.554 -0.015 0.000 2.954 460 T HA 0.304 4.653 4.350 -0.001 0.000 0.252 460 T C 1.233 175.929 174.700 -0.007 0.000 0.983 460 T CA 0.336 62.436 62.100 0.000 0.000 0.941 460 T CB 0.776 69.654 68.868 0.017 0.000 1.141 460 T HN 0.329 nan 8.240 nan 0.000 0.500 461 G N 1.952 110.740 108.800 -0.020 0.000 2.179 461 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 461 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 461 G C 0.421 175.303 174.900 -0.030 0.000 0.977 461 G CA 0.448 45.533 45.100 -0.025 0.000 0.641 461 G HN 0.667 nan 8.290 nan 0.000 0.533 462 S N 0.253 115.937 115.700 -0.027 0.000 2.525 462 S HA 0.471 4.940 4.470 -0.001 0.000 0.285 462 S C 0.230 174.787 174.600 -0.070 0.000 1.283 462 S CA 0.728 58.907 58.200 -0.035 0.000 1.072 462 S CB 0.600 63.792 63.200 -0.014 0.000 0.867 462 S HN 0.522 nan 8.310 nan 0.000 0.492 463 K N 2.476 122.828 120.400 -0.080 0.000 2.427 463 K HA 0.580 4.900 4.320 -0.001 0.000 0.252 463 K C -1.077 175.444 176.600 -0.132 0.000 0.931 463 K CA -0.506 55.719 56.287 -0.104 0.000 0.793 463 K CB 1.819 34.279 32.500 -0.067 0.000 1.211 463 K HN 0.586 nan 8.250 nan 0.000 0.426 464 S N 0.905 116.477 115.700 -0.214 0.000 2.705 464 S HA 0.752 5.221 4.470 -0.001 0.000 0.280 464 S C -1.776 172.733 174.600 -0.151 0.000 1.174 464 S CA -0.442 57.645 58.200 -0.188 0.000 0.823 464 S CB 1.505 64.573 63.200 -0.221 0.000 1.162 464 S HN 0.741 nan 8.310 nan 0.000 0.487 465 S N 1.592 117.305 115.700 0.022 0.000 2.643 465 S HA 0.802 5.271 4.470 -0.001 0.000 0.270 465 S C -1.445 173.319 174.600 0.274 0.000 1.166 465 S CA -0.752 57.541 58.200 0.155 0.000 0.815 465 S CB 1.678 64.935 63.200 0.095 0.000 1.139 465 S HN 0.774 nan 8.310 nan 0.000 0.472 466 N N -0.920 117.951 118.700 0.285 0.000 2.961 466 N HA 0.626 5.365 4.740 -0.001 0.000 0.245 466 N C -2.403 173.227 175.510 0.199 0.000 1.404 466 N CA -0.534 52.667 53.050 0.251 0.000 0.880 466 N CB 1.794 40.478 38.487 0.329 0.000 1.461 466 N HN 0.881 nan 8.380 nan 0.000 0.510 467 L N 1.814 123.133 121.223 0.161 0.000 2.376 467 L HA 0.707 5.046 4.340 -0.001 0.000 0.275 467 L C -1.775 175.169 176.870 0.124 0.000 0.987 467 L CA -0.348 54.569 54.840 0.129 0.000 0.828 467 L CB 1.074 43.188 42.059 0.093 0.000 1.249 467 L HN 0.508 nan 8.230 nan 0.000 0.409 468 L N 3.420 124.712 121.223 0.115 0.000 2.354 468 L HA 0.617 4.956 4.340 -0.001 0.000 0.264 468 L C -0.974 175.944 176.870 0.081 0.000 1.008 468 L CA -0.568 54.333 54.840 0.102 0.000 0.819 468 L CB 1.934 44.056 42.059 0.105 0.000 1.339 468 L HN 0.495 nan 8.230 nan 0.000 0.420 469 D N 0.636 121.080 120.400 0.074 0.000 2.414 469 D HA 0.267 4.906 4.640 -0.001 0.000 0.232 469 D C 0.409 176.756 176.300 0.077 0.000 1.070 469 D CA -0.408 53.633 54.000 0.069 0.000 0.839 469 D CB 1.370 42.202 40.800 0.053 0.000 1.079 469 D HN 0.382 nan 8.370 nan 0.000 0.521 470 L N 4.248 125.527 121.223 0.094 0.000 2.275 470 L HA 0.054 4.393 4.340 -0.001 0.000 0.215 470 L C 1.858 178.807 176.870 0.131 0.000 1.119 470 L CA 1.438 56.347 54.840 0.115 0.000 0.790 470 L CB -0.470 41.681 42.059 0.154 0.000 0.919 470 L HN 0.340 nan 8.230 nan 0.000 0.443 471 K N 0.365 120.827 120.400 0.103 0.000 2.147 471 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 471 K C 0.778 177.428 176.600 0.084 0.000 1.049 471 K CA 1.164 57.501 56.287 0.084 0.000 0.936 471 K CB -0.299 32.229 32.500 0.047 0.000 0.722 471 K HN 0.372 nan 8.250 nan 0.000 0.446 472 N N 0.479 119.229 118.700 0.083 0.000 2.886 472 N HA 0.236 4.975 4.740 -0.001 0.000 0.285 472 N C -2.882 172.693 175.510 0.107 0.000 1.706 472 N CA -2.281 50.820 53.050 0.085 0.000 0.904 472 N CB 0.817 39.344 38.487 0.067 0.000 1.224 472 N HN -0.032 nan 8.380 nan 0.000 0.488 473 P HA 0.221 nan 4.420 nan 0.000 0.278 473 P C -0.970 176.434 177.300 0.172 0.000 1.258 473 P CA -0.475 62.687 63.100 0.104 0.000 0.811 473 P CB 0.696 32.405 31.700 0.015 0.000 1.063 474 F N 2.072 122.033 119.950 0.018 0.000 2.371 474 F HA 0.386 4.912 4.527 -0.002 0.000 0.363 474 F C -0.681 175.138 175.800 0.030 0.000 1.122 474 F CA -1.324 56.696 58.000 0.032 0.000 1.129 474 F CB -0.115 38.886 39.000 0.002 0.000 1.173 474 F HN 0.074 nan 8.300 nan 0.000 0.489 475 F N 7.915 127.486 119.950 -0.631 0.000 2.439 475 F HA 0.317 4.844 4.527 -0.001 0.000 0.356 475 F C 1.166 176.471 175.800 -0.826 0.000 1.161 475 F CA 0.062 57.722 58.000 -0.566 0.000 1.151 475 F CB 0.308 39.107 39.000 -0.334 0.000 1.222 475 F HN 0.670 nan 8.300 nan 0.000 0.558 476 R N 4.348 124.234 120.500 -1.022 0.000 2.308 476 R HA 0.013 4.352 4.340 -0.001 0.000 0.202 476 R C -0.051 175.878 176.300 -0.618 0.000 0.898 476 R CA -0.272 55.391 56.100 -0.728 0.000 1.046 476 R CB -0.081 30.053 30.300 -0.276 0.000 1.026 476 R HN 0.606 nan 8.270 nan 0.000 0.512 477 Y N 3.328 122.946 120.300 -1.137 0.000 2.805 477 Y HA -0.137 4.412 4.550 -0.001 0.000 0.337 477 Y C 0.523 176.179 175.900 -0.406 0.000 1.252 477 Y CA 1.089 58.714 58.100 -0.791 0.000 1.515 477 Y CB 0.311 38.127 38.460 -1.072 0.000 1.305 477 Y HN 0.400 nan 8.280 nan 0.000 0.600 478 T N 0.000 113.914 114.554 -1.067 0.000 3.816 478 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 478 T CA 0.000 61.681 62.100 -0.698 0.000 1.349 478 T CB 0.000 68.413 68.868 -0.758 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658