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_D 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 0.000 174.696 174.700 -0.007 0.000 1.109 142 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 142 T CB 0.000 68.870 68.868 0.003 0.000 0.612 143 E N 0.363 120.558 120.200 -0.007 0.000 2.256 143 E HA 0.220 4.573 4.350 0.004 0.000 0.198 143 E C 1.847 178.453 176.600 0.011 0.000 0.908 143 E CA 0.837 57.229 56.400 -0.013 0.000 0.915 143 E CB 0.038 29.723 29.700 -0.025 0.000 0.890 143 E HN 0.684 nan 8.360 nan 0.000 0.484 144 E N 0.236 120.450 120.200 0.023 0.000 2.118 144 E HA -0.224 4.129 4.350 0.004 0.000 0.195 144 E C 1.851 178.487 176.600 0.059 0.000 0.992 144 E CA 1.426 57.854 56.400 0.046 0.000 0.804 144 E CB -0.186 29.537 29.700 0.038 0.000 0.741 144 E HN 0.238 nan 8.360 nan 0.000 0.458 145 S N -0.150 115.576 115.700 0.044 0.000 2.356 145 S HA -0.194 4.279 4.470 0.004 0.000 0.223 145 S C 2.132 176.767 174.600 0.057 0.000 1.032 145 S CA 1.805 60.035 58.200 0.049 0.000 1.005 145 S CB -0.491 62.730 63.200 0.035 0.000 0.867 145 S HN 0.409 nan 8.310 nan 0.000 0.449 146 S N 0.807 116.530 115.700 0.038 0.000 2.382 146 S HA 0.016 4.489 4.470 0.004 0.000 0.228 146 S C 2.023 176.654 174.600 0.052 0.000 1.027 146 S CA 1.444 59.664 58.200 0.033 0.000 0.991 146 S CB -0.738 62.458 63.200 -0.005 0.000 0.823 146 S HN 0.684 nan 8.310 nan 0.000 0.469 147 A N 0.709 123.565 122.820 0.060 0.000 1.929 147 A HA 0.133 4.455 4.320 0.004 0.000 0.216 147 A C 2.364 180.094 177.584 0.245 0.000 1.176 147 A CA 1.388 53.486 52.037 0.101 0.000 0.628 147 A CB -0.910 18.190 19.000 0.168 0.000 0.816 147 A HN 0.456 nan 8.150 nan 0.000 0.444 148 V N 0.166 120.210 119.914 0.216 0.000 2.295 148 V HA -0.329 3.794 4.120 0.004 0.000 0.246 148 V C 2.762 178.982 176.094 0.210 0.000 1.049 148 V CA 2.374 64.811 62.300 0.230 0.000 1.024 148 V CB -0.782 31.131 31.823 0.149 0.000 0.648 148 V HN 0.815 nan 8.190 nan 0.000 0.447 149 Q N -1.027 118.868 119.800 0.159 0.000 2.135 149 Q HA -0.286 4.056 4.340 0.004 0.000 0.204 149 Q C 2.202 178.297 176.000 0.158 0.000 0.981 149 Q CA 2.363 58.256 55.803 0.150 0.000 0.856 149 Q CB -0.349 28.458 28.738 0.114 0.000 0.902 149 Q HN 0.767 nan 8.270 nan 0.000 0.425 150 Y N -0.076 120.207 120.300 -0.028 0.000 2.163 150 Y HA -0.216 4.336 4.550 0.003 0.000 0.288 150 Y C 1.433 177.315 175.900 -0.029 0.000 1.136 150 Y CA 1.889 59.906 58.100 -0.138 0.000 1.147 150 Y CB -0.325 37.916 38.460 -0.366 0.000 0.987 150 Y HN 0.143 nan 8.280 nan 0.000 0.509 151 F N 0.340 120.471 119.950 0.302 0.000 2.259 151 F HA -0.115 4.414 4.527 0.003 0.000 0.298 151 F C 2.544 178.419 175.800 0.125 0.000 1.088 151 F CA 1.374 59.501 58.000 0.211 0.000 1.358 151 F CB -1.044 38.081 39.000 0.209 0.000 1.040 151 F HN 0.078 nan 8.300 nan 0.000 0.505 152 Q N -0.234 119.714 119.800 0.246 0.000 2.030 152 Q HA -0.251 4.092 4.340 0.004 0.000 0.204 152 Q C 2.189 178.255 176.000 0.111 0.000 0.986 152 Q CA 2.214 58.088 55.803 0.119 0.000 0.843 152 Q CB -0.531 28.295 28.738 0.148 0.000 0.904 152 Q HN 0.398 nan 8.270 nan 0.000 0.420 153 F N -0.473 119.484 119.950 0.011 0.000 2.063 153 F HA -0.316 4.213 4.527 0.003 0.000 0.298 153 F C 1.542 177.274 175.800 -0.114 0.000 1.109 153 F CA 1.758 59.731 58.000 -0.046 0.000 1.212 153 F CB -0.319 38.474 39.000 -0.345 0.000 0.973 153 F HN 0.173 nan 8.300 nan 0.000 0.480 154 Y N 0.038 120.397 120.300 0.099 0.000 2.571 154 Y HA 0.094 4.647 4.550 0.004 0.000 0.294 154 Y C 2.468 178.357 175.900 -0.019 0.000 1.141 154 Y CA 0.788 58.889 58.100 0.003 0.000 1.308 154 Y CB -1.027 37.450 38.460 0.029 0.000 1.002 154 Y HN 0.141 nan 8.280 nan 0.000 0.551 155 G N -1.795 107.033 108.800 0.047 0.000 2.744 155 G HA2 -0.143 3.819 3.960 0.004 0.000 0.211 155 G HA3 -0.143 3.819 3.960 0.004 0.000 0.211 155 G C -0.217 174.578 174.900 -0.175 0.000 1.143 155 G CA -0.097 44.964 45.100 -0.065 0.000 0.788 155 G HN 0.192 nan 8.290 nan 0.000 0.534 156 Y N 0.488 120.746 120.300 -0.069 0.000 2.393 156 Y HA 0.299 4.852 4.550 0.005 0.000 0.338 156 Y C 1.541 177.370 175.900 -0.118 0.000 1.029 156 Y CA -0.720 57.309 58.100 -0.118 0.000 1.239 156 Y CB 1.273 39.593 38.460 -0.233 0.000 1.170 156 Y HN -0.126 nan 8.280 nan 0.000 0.515 157 L N 1.490 122.746 121.223 0.055 0.000 2.043 157 L HA -0.318 4.025 4.340 0.004 0.000 0.212 157 L C 2.376 179.214 176.870 -0.053 0.000 1.075 157 L CA 1.871 56.691 54.840 -0.034 0.000 0.752 157 L CB -0.582 41.411 42.059 -0.110 0.000 0.891 157 L HN 0.772 nan 8.230 nan 0.000 0.432 158 S N -1.164 114.505 115.700 -0.052 0.000 2.400 158 S HA -0.245 4.228 4.470 0.004 0.000 0.232 158 S C 1.935 176.440 174.600 -0.158 0.000 1.025 158 S CA 1.017 59.153 58.200 -0.107 0.000 0.993 158 S CB -0.321 62.797 63.200 -0.136 0.000 0.808 158 S HN 0.424 nan 8.310 nan 0.000 0.478 159 Q N 0.665 120.341 119.800 -0.208 0.000 2.187 159 Q HA 0.084 4.427 4.340 0.004 0.000 0.199 159 Q C 2.451 178.356 176.000 -0.159 0.000 0.957 159 Q CA 0.998 56.609 55.803 -0.319 0.000 0.857 159 Q CB -0.417 27.903 28.738 -0.697 0.000 0.929 159 Q HN 0.649 nan 8.270 nan 0.000 0.453 160 Q N 0.569 120.322 119.800 -0.078 0.000 2.079 160 Q HA -0.179 4.163 4.340 0.004 0.000 0.200 160 Q C 2.001 177.955 176.000 -0.076 0.000 0.974 160 Q CA 1.239 57.021 55.803 -0.034 0.000 0.840 160 Q CB -0.247 28.489 28.738 -0.003 0.000 0.898 160 Q HN 0.524 nan 8.270 nan 0.000 0.430 161 Q N 0.996 120.745 119.800 -0.086 0.000 2.061 161 Q HA -0.241 4.101 4.340 0.004 0.000 0.204 161 Q C 1.836 177.770 176.000 -0.111 0.000 0.984 161 Q CA 1.831 57.581 55.803 -0.088 0.000 0.846 161 Q CB -0.114 28.575 28.738 -0.082 0.000 0.902 161 Q HN 0.303 nan 8.270 nan 0.000 0.421 162 N N -0.362 118.257 118.700 -0.135 0.000 2.094 162 N HA -0.194 4.549 4.740 0.004 0.000 0.191 162 N C 1.709 177.053 175.510 -0.277 0.000 1.023 162 N CA 2.195 55.146 53.050 -0.165 0.000 0.857 162 N CB -0.122 38.273 38.487 -0.154 0.000 1.013 162 N HN 0.325 nan 8.380 nan 0.000 0.426 163 M N -0.847 118.565 119.600 -0.314 0.000 2.156 163 M HA -0.035 4.447 4.480 0.004 0.000 0.264 163 M C 2.113 178.249 176.300 -0.274 0.000 1.067 163 M CA 1.167 56.183 55.300 -0.473 0.000 1.131 163 M CB -0.155 32.263 32.600 -0.303 0.000 1.368 163 M HN 0.228 nan 8.290 nan 0.000 0.416 164 M N -0.304 119.206 119.600 -0.150 0.000 2.159 164 M HA -0.225 4.258 4.480 0.004 0.000 0.263 164 M C 1.873 178.158 176.300 -0.025 0.000 1.063 164 M CA 1.708 56.968 55.300 -0.066 0.000 1.110 164 M CB -0.360 32.211 32.600 -0.049 0.000 1.374 164 M HN 0.271 nan 8.290 nan 0.000 0.411 165 Q N -0.159 119.609 119.800 -0.054 0.000 2.472 165 Q HA -0.064 4.279 4.340 0.004 0.000 0.208 165 Q C 0.148 176.151 176.000 0.005 0.000 0.958 165 Q CA 0.106 55.902 55.803 -0.011 0.000 0.932 165 Q CB -0.146 28.572 28.738 -0.035 0.000 1.007 165 Q HN 0.301 nan 8.270 nan 0.000 0.508 166 D N -0.032 120.330 120.400 -0.063 0.000 2.367 166 D HA -0.099 4.543 4.640 0.004 0.000 0.255 166 D C 0.237 176.578 176.300 0.068 0.000 1.300 166 D CA 0.030 54.010 54.000 -0.033 0.000 0.959 166 D CB 0.275 40.990 40.800 -0.143 0.000 1.064 166 D HN 0.165 nan 8.370 nan 0.000 0.509 167 Y N 4.091 124.391 120.300 0.000 0.000 2.263 167 Y HA -0.158 4.394 4.550 0.004 0.000 0.292 167 Y C 1.798 177.732 175.900 0.056 0.000 1.130 167 Y CA 1.104 59.218 58.100 0.024 0.000 1.179 167 Y CB 0.002 38.466 38.460 0.007 0.000 0.998 167 Y HN 0.274 nan 8.280 nan 0.000 0.532 168 V N 1.149 121.029 119.914 -0.057 0.000 2.343 168 V HA -0.304 3.818 4.120 0.004 0.000 0.247 168 V C 2.609 178.705 176.094 0.004 0.000 1.051 168 V CA 2.331 64.583 62.300 -0.080 0.000 1.036 168 V CB -0.726 31.114 31.823 0.028 0.000 0.654 168 V HN 0.355 nan 8.190 nan 0.000 0.451 169 R N -0.072 120.504 120.500 0.127 0.000 2.061 169 R HA -0.156 4.187 4.340 0.004 0.000 0.230 169 R C 2.376 178.850 176.300 0.289 0.000 1.140 169 R CA 2.230 58.514 56.100 0.308 0.000 0.940 169 R CB -0.582 29.896 30.300 0.295 0.000 0.839 169 R HN 0.512 nan 8.270 nan 0.000 0.429 170 T N -0.369 114.272 114.554 0.145 0.000 2.821 170 T HA -0.038 4.315 4.350 0.004 0.000 0.267 170 T C 1.699 176.452 174.700 0.088 0.000 1.046 170 T CA 1.213 63.434 62.100 0.201 0.000 1.139 170 T CB -0.412 68.563 68.868 0.178 0.000 0.871 170 T HN 0.574 nan 8.240 nan 0.000 0.454 171 G N 1.146 109.815 108.800 -0.218 0.000 2.408 171 G HA2 -0.182 3.781 3.960 0.004 0.000 0.217 171 G HA3 -0.182 3.781 3.960 0.004 0.000 0.217 171 G C 1.683 176.419 174.900 -0.273 0.000 1.150 171 G CA 1.302 46.149 45.100 -0.422 0.000 0.776 171 G HN 0.449 nan 8.290 nan 0.000 0.542 172 T N 0.046 114.502 114.554 -0.164 0.000 2.812 172 T HA -0.076 4.276 4.350 0.004 0.000 0.264 172 T C 2.041 176.592 174.700 -0.249 0.000 1.042 172 T CA 0.952 62.971 62.100 -0.135 0.000 1.140 172 T CB -0.329 68.529 68.868 -0.017 0.000 0.870 172 T HN 0.306 nan 8.240 nan 0.000 0.445 173 Y N 1.582 121.785 120.300 -0.163 0.000 2.128 173 Y HA -0.209 4.343 4.550 0.005 0.000 0.284 173 Y C 2.910 178.640 175.900 -0.283 0.000 1.154 173 Y CA 1.642 59.616 58.100 -0.210 0.000 1.149 173 Y CB -0.302 38.238 38.460 0.133 0.000 0.976 173 Y HN 0.207 nan 8.280 nan 0.000 0.505 174 Q N 0.118 119.737 119.800 -0.303 0.000 2.084 174 Q HA -0.266 4.076 4.340 0.004 0.000 0.202 174 Q C 2.434 178.179 176.000 -0.426 0.000 0.978 174 Q CA 1.740 57.065 55.803 -0.796 0.000 0.844 174 Q CB -0.137 27.874 28.738 -1.211 0.000 0.898 174 Q HN 0.396 nan 8.270 nan 0.000 0.426 175 R N -0.308 120.004 120.500 -0.313 0.000 2.073 175 R HA -0.152 4.190 4.340 0.004 0.000 0.234 175 R C 2.143 178.325 176.300 -0.197 0.000 1.134 175 R CA 1.392 57.367 56.100 -0.209 0.000 0.952 175 R CB -0.382 29.820 30.300 -0.164 0.000 0.850 175 R HN 0.308 nan 8.270 nan 0.000 0.433 176 A N 0.827 123.442 122.820 -0.341 0.000 1.908 176 A HA -0.164 4.159 4.320 0.004 0.000 0.218 176 A C 2.151 179.714 177.584 -0.036 0.000 1.181 176 A CA 1.671 53.466 52.037 -0.403 0.000 0.627 176 A CB -0.494 17.762 19.000 -1.240 0.000 0.818 176 A HN 0.399 nan 8.150 nan 0.000 0.445 177 I N -0.657 119.869 120.570 -0.073 0.000 2.277 177 I HA -0.160 4.013 4.170 0.004 0.000 0.243 177 I C 2.285 178.349 176.117 -0.088 0.000 1.094 177 I CA 0.848 62.100 61.300 -0.080 0.000 1.393 177 I CB -0.266 37.544 38.000 -0.317 0.000 1.078 177 I HN 0.250 nan 8.210 nan 0.000 0.417 178 L N -0.125 121.039 121.223 -0.097 0.000 2.109 178 L HA -0.172 4.171 4.340 0.004 0.000 0.207 178 L C 2.527 179.473 176.870 0.126 0.000 1.086 178 L CA 0.999 55.833 54.840 -0.011 0.000 0.760 178 L CB -0.509 41.505 42.059 -0.074 0.000 0.910 178 L HN 0.243 nan 8.230 nan 0.000 0.437 179 Q N 0.323 120.172 119.800 0.083 0.000 2.230 179 Q HA -0.044 4.299 4.340 0.004 0.000 0.202 179 Q C 0.886 176.957 176.000 0.118 0.000 0.963 179 Q CA 0.978 56.849 55.803 0.114 0.000 0.866 179 Q CB 0.185 28.951 28.738 0.046 0.000 0.931 179 Q HN 0.335 nan 8.270 nan 0.000 0.452 180 N N 0.381 119.176 118.700 0.158 0.000 2.714 180 N HA -0.001 4.742 4.740 0.004 0.000 0.298 180 N C 0.243 175.848 175.510 0.158 0.000 1.298 180 N CA 0.031 53.172 53.050 0.151 0.000 1.007 180 N CB 0.177 38.902 38.487 0.397 0.000 1.318 180 N HN 0.505 nan 8.380 nan 0.000 0.516 181 H N -0.736 118.447 119.070 0.189 0.000 2.456 181 H HA -0.082 4.477 4.556 0.004 0.000 0.296 181 H C 1.306 176.751 175.328 0.195 0.000 1.079 181 H CA 1.572 57.735 56.048 0.191 0.000 1.322 181 H CB -0.491 29.328 29.762 0.096 0.000 1.388 181 H HN 0.142 nan 8.280 nan 0.000 0.538 182 T N -0.558 113.874 114.554 -0.203 0.000 2.915 182 T HA -0.128 4.224 4.350 0.004 0.000 0.269 182 T C 1.360 176.032 174.700 -0.048 0.000 1.071 182 T CA 1.128 63.186 62.100 -0.069 0.000 1.132 182 T CB -0.190 68.594 68.868 -0.141 0.000 0.878 182 T HN 0.253 nan 8.240 nan 0.000 0.479 183 D N 0.287 120.638 120.400 -0.081 0.000 2.348 183 D HA 0.070 4.713 4.640 0.004 0.000 0.216 183 D C 0.914 176.861 176.300 -0.588 0.000 0.970 183 D CA 0.679 54.485 54.000 -0.323 0.000 0.889 183 D CB -0.116 40.405 40.800 -0.464 0.000 0.912 183 D HN 0.489 nan 8.370 nan 0.000 0.524 184 F N 0.387 120.299 119.950 -0.063 0.000 2.637 184 F HA 0.161 4.691 4.527 0.004 0.000 0.284 184 F C 1.119 176.921 175.800 0.004 0.000 1.105 184 F CA -0.490 57.493 58.000 -0.028 0.000 1.356 184 F CB 0.201 39.203 39.000 0.003 0.000 1.096 184 F HN -0.361 nan 8.300 nan 0.000 0.616 185 K N 1.984 122.491 120.400 0.177 0.000 2.437 185 K HA -0.102 4.221 4.320 0.004 0.000 0.277 185 K C -0.145 176.494 176.600 0.065 0.000 1.073 185 K CA 0.706 57.069 56.287 0.126 0.000 1.105 185 K CB -0.118 32.460 32.500 0.131 0.000 0.881 185 K HN 0.205 nan 8.250 nan 0.000 0.475 186 D N 1.662 122.096 120.400 0.057 0.000 3.059 186 D HA -0.166 4.476 4.640 0.004 0.000 0.220 186 D C -0.578 175.730 176.300 0.013 0.000 1.169 186 D CA 1.169 55.186 54.000 0.029 0.000 0.902 186 D CB -0.322 40.491 40.800 0.023 0.000 1.116 186 D HN 0.501 nan 8.370 nan 0.000 0.417 187 K N 0.214 120.621 120.400 0.011 0.000 2.090 187 K HA 0.454 4.777 4.320 0.004 0.000 0.249 187 K C 0.764 177.360 176.600 -0.006 0.000 0.995 187 K CA -0.739 55.534 56.287 -0.022 0.000 0.914 187 K CB 1.189 33.632 32.500 -0.096 0.000 1.057 187 K HN -0.002 nan 8.250 nan 0.000 0.462 188 I N 2.010 122.578 120.570 -0.004 0.000 2.353 188 I HA 0.242 4.415 4.170 0.004 0.000 0.293 188 I C 0.056 176.195 176.117 0.036 0.000 0.992 188 I CA -0.823 60.493 61.300 0.027 0.000 1.268 188 I CB 0.962 39.014 38.000 0.086 0.000 1.387 188 I HN 0.094 nan 8.210 nan 0.000 0.478 189 V N 6.753 126.699 119.914 0.053 0.000 2.680 189 V HA 0.465 4.588 4.120 0.004 0.000 0.309 189 V C -0.426 175.753 176.094 0.143 0.000 1.052 189 V CA -0.865 61.487 62.300 0.087 0.000 0.908 189 V CB 2.628 34.532 31.823 0.135 0.000 1.001 189 V HN 0.517 nan 8.190 nan 0.000 0.431 190 L N 3.250 124.565 121.223 0.152 0.000 2.313 190 L HA 0.680 5.022 4.340 0.004 0.000 0.283 190 L C -0.669 176.302 176.870 0.168 0.000 1.013 190 L CA 0.055 54.991 54.840 0.160 0.000 0.816 190 L CB 1.505 43.641 42.059 0.128 0.000 1.236 190 L HN 0.709 nan 8.230 nan 0.000 0.419 191 D N 4.269 124.747 120.400 0.130 0.000 2.412 191 D HA 0.229 4.872 4.640 0.004 0.000 0.224 191 D C -0.921 175.443 176.300 0.107 0.000 1.093 191 D CA -0.196 53.874 54.000 0.117 0.000 0.850 191 D CB 1.237 42.063 40.800 0.044 0.000 1.046 191 D HN 0.327 nan 8.370 nan 0.000 0.507 192 V N 3.839 123.844 119.914 0.151 0.000 2.387 192 V HA 0.501 4.623 4.120 0.004 0.000 0.260 192 V C 1.214 177.357 176.094 0.081 0.000 1.054 192 V CA 0.137 62.525 62.300 0.146 0.000 0.967 192 V CB 0.486 32.457 31.823 0.247 0.000 1.036 192 V HN 0.865 nan 8.190 nan 0.000 0.481 193 G N 3.852 112.686 108.800 0.058 0.000 2.545 193 G HA2 -0.214 3.749 3.960 0.004 0.000 0.279 193 G HA3 -0.214 3.749 3.960 0.004 0.000 0.279 193 G C 0.635 175.522 174.900 -0.022 0.000 1.131 193 G CA -0.003 45.111 45.100 0.024 0.000 1.100 193 G HN 1.331 nan 8.290 nan 0.000 0.525 194 C N 0.087 119.375 119.300 -0.020 0.000 2.437 194 C HA 0.476 4.939 4.460 0.004 0.000 0.283 194 C C 2.766 177.725 174.990 -0.051 0.000 1.424 194 C CA 0.984 59.974 59.018 -0.047 0.000 1.782 194 C CB -1.223 26.480 27.740 -0.061 0.000 1.833 194 C HN 2.566 nan 8.230 nan 0.000 0.532 195 G N 1.703 110.485 108.800 -0.031 0.000 2.629 195 G HA2 -0.430 3.533 3.960 0.004 0.000 0.313 195 G HA3 -0.430 3.533 3.960 0.004 0.000 0.313 195 G C 1.300 176.212 174.900 0.019 0.000 1.217 195 G CA 2.265 47.363 45.100 -0.003 0.000 0.994 195 G HN 1.504 nan 8.290 nan 0.000 0.549 196 S N 0.574 116.286 115.700 0.021 0.000 2.474 196 S HA 0.320 4.792 4.470 0.004 0.000 0.235 196 S C 2.405 177.064 174.600 0.098 0.000 0.997 196 S CA 1.654 59.888 58.200 0.057 0.000 0.949 196 S CB -0.014 63.203 63.200 0.028 0.000 0.766 196 S HN 2.849 nan 8.310 nan 0.000 0.517 197 G N 0.567 109.377 108.800 0.018 0.000 2.179 197 G HA2 -0.254 3.708 3.960 0.004 0.000 0.220 197 G HA3 -0.254 3.708 3.960 0.004 0.000 0.220 197 G C 0.492 175.364 174.900 -0.047 0.000 0.990 197 G CA 0.166 45.225 45.100 -0.069 0.000 0.646 197 G HN 0.525 nan 8.290 nan 0.000 0.517 198 I N 1.144 121.699 120.570 -0.025 0.000 2.145 198 I HA -0.155 4.018 4.170 0.004 0.000 0.244 198 I C 2.588 178.292 176.117 -0.689 0.000 1.075 198 I CA 2.374 63.525 61.300 -0.248 0.000 1.332 198 I CB -0.196 37.613 38.000 -0.317 0.000 1.033 198 I HN 0.388 nan 8.210 nan 0.000 0.410 199 L N -0.840 120.100 121.223 -0.472 0.000 2.201 199 L HA -0.134 4.209 4.340 0.004 0.000 0.212 199 L C 2.444 179.211 176.870 -0.171 0.000 1.105 199 L CA 1.112 55.760 54.840 -0.321 0.000 0.775 199 L CB -0.790 41.223 42.059 -0.077 0.000 0.913 199 L HN 0.153 nan 8.230 nan 0.000 0.440 200 S N -0.190 115.378 115.700 -0.220 0.000 2.383 200 S HA -0.075 4.398 4.470 0.004 0.000 0.227 200 S C 1.780 176.221 174.600 -0.265 0.000 1.026 200 S CA 1.111 59.168 58.200 -0.237 0.000 0.981 200 S CB -0.254 62.736 63.200 -0.351 0.000 0.818 200 S HN 0.242 nan 8.310 nan 0.000 0.472 201 F N 1.000 120.850 119.950 -0.166 0.000 2.171 201 F HA -0.040 4.490 4.527 0.004 0.000 0.300 201 F C 1.866 177.692 175.800 0.043 0.000 1.090 201 F CA 0.700 58.641 58.000 -0.098 0.000 1.293 201 F CB -0.745 38.172 39.000 -0.139 0.000 1.013 201 F HN 0.171 nan 8.300 nan 0.000 0.486 202 F N 0.255 120.263 119.950 0.098 0.000 2.102 202 F HA -0.102 4.428 4.527 0.005 0.000 0.298 202 F C 2.551 178.261 175.800 -0.149 0.000 1.105 202 F CA 0.529 58.516 58.000 -0.022 0.000 1.239 202 F CB -1.762 37.213 39.000 -0.041 0.000 0.991 202 F HN -0.043 nan 8.300 nan 0.000 0.474 203 A N 0.210 123.027 122.820 -0.004 0.000 1.908 203 A HA -0.074 4.248 4.320 0.004 0.000 0.218 203 A C 2.491 180.079 177.584 0.007 0.000 1.181 203 A CA 2.029 53.984 52.037 -0.136 0.000 0.627 203 A CB -1.272 17.761 19.000 0.055 0.000 0.818 203 A HN 0.302 nan 8.150 nan 0.000 0.445 204 A N -0.699 122.140 122.820 0.033 0.000 1.902 204 A HA -0.223 4.100 4.320 0.004 0.000 0.217 204 A C 2.102 179.730 177.584 0.073 0.000 1.181 204 A CA 1.711 53.779 52.037 0.051 0.000 0.623 204 A CB -0.611 18.417 19.000 0.048 0.000 0.818 204 A HN 0.655 nan 8.150 nan 0.000 0.443 205 Q N -0.618 119.241 119.800 0.099 0.000 2.096 205 Q HA -0.108 4.234 4.340 0.004 0.000 0.204 205 Q C 2.105 178.130 176.000 0.042 0.000 0.982 205 Q CA 1.494 57.343 55.803 0.078 0.000 0.850 205 Q CB -0.397 28.401 28.738 0.100 0.000 0.901 205 Q HN 0.670 nan 8.270 nan 0.000 0.422 206 A N -0.121 122.711 122.820 0.021 0.000 2.235 206 A HA 0.267 4.590 4.320 0.004 0.000 0.208 206 A C 1.371 179.034 177.584 0.132 0.000 1.172 206 A CA 0.809 52.877 52.037 0.052 0.000 0.786 206 A CB -0.391 18.570 19.000 -0.066 0.000 0.804 206 A HN 0.491 nan 8.150 nan 0.000 0.479 207 G N -2.214 106.646 108.800 0.100 0.000 2.134 207 G HA2 0.144 4.107 3.960 0.004 0.000 0.209 207 G HA3 0.144 4.107 3.960 0.004 0.000 0.209 207 G C 0.364 175.329 174.900 0.108 0.000 0.993 207 G CA 0.110 45.269 45.100 0.098 0.000 0.669 207 G HN 1.569 nan 8.290 nan 0.000 0.519 208 A N 0.111 123.011 122.820 0.133 0.000 2.511 208 A HA 0.604 4.927 4.320 0.004 0.000 0.242 208 A C 1.445 179.054 177.584 0.043 0.000 1.069 208 A CA 1.185 53.293 52.037 0.118 0.000 0.763 208 A CB 0.261 19.356 19.000 0.158 0.000 1.001 208 A HN 0.636 nan 8.150 nan 0.000 0.498 209 R N 0.852 121.364 120.500 0.019 0.000 2.075 209 R HA 0.034 4.376 4.340 0.004 0.000 0.226 209 R C 0.178 176.444 176.300 -0.057 0.000 1.114 209 R CA 1.555 57.649 56.100 -0.011 0.000 0.972 209 R CB -0.000 30.297 30.300 -0.006 0.000 0.869 209 R HN 0.690 nan 8.270 nan 0.000 0.437 210 K N 0.141 120.487 120.400 -0.091 0.000 2.535 210 K HA 0.363 4.686 4.320 0.004 0.000 0.251 210 K C -1.791 174.641 176.600 -0.280 0.000 0.942 210 K CA -0.502 55.653 56.287 -0.220 0.000 0.798 210 K CB 1.715 34.054 32.500 -0.268 0.000 1.267 210 K HN -0.008 nan 8.250 nan 0.000 0.434 211 I N 4.279 124.633 120.570 -0.361 0.000 2.439 211 I HA 0.289 4.462 4.170 0.004 0.000 0.285 211 I C -1.174 174.699 176.117 -0.406 0.000 1.021 211 I CA -0.708 60.428 61.300 -0.274 0.000 1.091 211 I CB 1.156 39.063 38.000 -0.155 0.000 1.242 211 I HN 0.487 nan 8.210 nan 0.000 0.439 212 Y N 5.048 125.313 120.300 -0.058 0.000 2.383 212 Y HA 0.583 5.136 4.550 0.004 0.000 0.344 212 Y C 0.581 176.438 175.900 -0.071 0.000 0.986 212 Y CA -0.715 57.336 58.100 -0.081 0.000 1.175 212 Y CB 1.242 39.634 38.460 -0.114 0.000 1.152 212 Y HN 0.584 nan 8.280 nan 0.000 0.511 213 A N 4.380 127.217 122.820 0.029 0.000 2.394 213 A HA 0.617 4.940 4.320 0.004 0.000 0.333 213 A C -0.874 176.710 177.584 0.000 0.000 1.397 213 A CA -0.625 51.401 52.037 -0.017 0.000 0.884 213 A CB -0.174 18.765 19.000 -0.101 0.000 1.147 213 A HN 0.541 nan 8.150 nan 0.000 0.505 214 V N 2.291 122.217 119.914 0.020 0.000 2.465 214 V HA 0.561 4.684 4.120 0.004 0.000 0.279 214 V C -0.047 176.050 176.094 0.006 0.000 1.045 214 V CA -0.139 62.169 62.300 0.013 0.000 0.938 214 V CB 1.234 33.073 31.823 0.027 0.000 0.986 214 V HN 0.942 nan 8.190 nan 0.000 0.467 215 E N 3.656 123.846 120.200 -0.017 0.000 2.311 215 E HA 0.654 5.007 4.350 0.004 0.000 0.281 215 E C -0.002 176.556 176.600 -0.071 0.000 0.905 215 E CA 0.009 56.397 56.400 -0.021 0.000 0.778 215 E CB 1.781 31.473 29.700 -0.014 0.000 1.240 215 E HN 0.547 nan 8.360 nan 0.000 0.410 216 A N 3.080 125.825 122.820 -0.125 0.000 2.044 216 A HA 0.193 4.516 4.320 0.004 0.000 0.213 216 A C 1.016 178.426 177.584 -0.291 0.000 1.169 216 A CA 0.814 52.641 52.037 -0.349 0.000 0.724 216 A CB -0.249 18.238 19.000 -0.856 0.000 0.840 216 A HN 0.636 nan 8.150 nan 0.000 0.463 217 S N -0.459 115.208 115.700 -0.055 0.000 2.655 217 S HA 0.226 4.699 4.470 0.004 0.000 0.265 217 S C 1.215 175.808 174.600 -0.011 0.000 1.240 217 S CA 0.484 58.724 58.200 0.066 0.000 0.986 217 S CB 0.478 63.819 63.200 0.234 0.000 0.985 217 S HN 0.627 nan 8.310 nan 0.000 0.562 218 T N -1.465 113.075 114.554 -0.023 0.000 3.098 218 T HA -0.096 4.256 4.350 0.004 0.000 0.266 218 T C 1.465 176.096 174.700 -0.116 0.000 1.145 218 T CA 0.990 63.037 62.100 -0.087 0.000 1.092 218 T CB -0.564 68.237 68.868 -0.111 0.000 0.908 218 T HN 0.480 nan 8.240 nan 0.000 0.526 219 M N 2.235 121.824 119.600 -0.017 0.000 2.267 219 M HA 0.143 4.626 4.480 0.004 0.000 0.263 219 M C 2.352 178.653 176.300 0.001 0.000 1.063 219 M CA 0.781 56.110 55.300 0.048 0.000 1.090 219 M CB -1.147 31.514 32.600 0.102 0.000 1.392 219 M HN 0.424 nan 8.290 nan 0.000 0.422 220 A N -0.586 122.212 122.820 -0.036 0.000 1.917 220 A HA -0.293 4.030 4.320 0.004 0.000 0.219 220 A C 2.014 179.563 177.584 -0.057 0.000 1.182 220 A CA 2.186 54.198 52.037 -0.041 0.000 0.633 220 A CB -0.776 18.192 19.000 -0.053 0.000 0.819 220 A HN 0.676 nan 8.150 nan 0.000 0.448 221 Q N -1.216 118.508 119.800 -0.126 0.000 2.124 221 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 221 Q C 2.055 177.991 176.000 -0.107 0.000 0.977 221 Q CA 1.677 57.388 55.803 -0.154 0.000 0.850 221 Q CB -0.297 28.292 28.738 -0.249 0.000 0.901 221 Q HN 0.788 nan 8.270 nan 0.000 0.429 222 H N -0.238 118.830 119.070 -0.002 0.000 2.395 222 H HA 0.077 4.636 4.556 0.005 0.000 0.299 222 H C 2.042 177.386 175.328 0.026 0.000 1.070 222 H CA 1.269 57.322 56.048 0.007 0.000 1.356 222 H CB -0.371 29.392 29.762 0.001 0.000 1.401 222 H HN 0.341 nan 8.280 nan 0.000 0.524 223 A N 1.161 124.064 122.820 0.138 0.000 1.908 223 A HA -0.214 4.108 4.320 0.004 0.000 0.218 223 A C 2.394 180.026 177.584 0.079 0.000 1.181 223 A CA 1.966 54.065 52.037 0.102 0.000 0.627 223 A CB -0.281 18.740 19.000 0.036 0.000 0.818 223 A HN 0.352 nan 8.150 nan 0.000 0.445 224 E N 0.025 120.248 120.200 0.039 0.000 2.110 224 E HA -0.107 4.246 4.350 0.004 0.000 0.193 224 E C 1.763 178.397 176.600 0.057 0.000 0.988 224 E CA 1.481 57.896 56.400 0.025 0.000 0.804 224 E CB -0.490 29.209 29.700 -0.002 0.000 0.745 224 E HN 0.237 nan 8.360 nan 0.000 0.458 225 V N 0.704 120.663 119.914 0.074 0.000 2.343 225 V HA -0.246 3.877 4.120 0.004 0.000 0.247 225 V C 2.452 178.602 176.094 0.092 0.000 1.051 225 V CA 1.700 64.047 62.300 0.079 0.000 1.036 225 V CB -0.452 31.430 31.823 0.099 0.000 0.654 225 V HN 0.328 nan 8.190 nan 0.000 0.451 226 L N -0.694 120.610 121.223 0.135 0.000 2.056 226 L HA -0.135 4.208 4.340 0.004 0.000 0.207 226 L C 2.480 179.532 176.870 0.303 0.000 1.078 226 L CA 1.041 55.988 54.840 0.178 0.000 0.749 226 L CB -0.639 41.559 42.059 0.232 0.000 0.901 226 L HN 0.209 nan 8.230 nan 0.000 0.433 227 V N 0.110 120.203 119.914 0.298 0.000 2.287 227 V HA -0.319 3.804 4.120 0.004 0.000 0.248 227 V C 2.526 178.701 176.094 0.135 0.000 1.053 227 V CA 1.812 64.236 62.300 0.207 0.000 1.027 227 V CB -0.564 31.272 31.823 0.021 0.000 0.646 227 V HN 0.437 nan 8.190 nan 0.000 0.447 228 K N 0.763 121.215 120.400 0.086 0.000 2.026 228 K HA -0.151 4.172 4.320 0.004 0.000 0.208 228 K C 2.365 178.996 176.600 0.052 0.000 1.048 228 K CA 1.840 58.159 56.287 0.055 0.000 0.929 228 K CB -0.421 32.101 32.500 0.037 0.000 0.713 228 K HN 0.641 nan 8.250 nan 0.000 0.439 229 S N 0.811 116.542 115.700 0.051 0.000 2.481 229 S HA -0.026 4.447 4.470 0.004 0.000 0.231 229 S C 1.308 175.917 174.600 0.015 0.000 0.996 229 S CA 0.704 58.918 58.200 0.023 0.000 0.942 229 S CB -0.118 63.086 63.200 0.007 0.000 0.768 229 S HN 0.223 nan 8.310 nan 0.000 0.520 230 N N 1.951 120.679 118.700 0.046 0.000 2.270 230 N HA 0.127 4.869 4.740 0.004 0.000 0.198 230 N C -0.705 174.849 175.510 0.074 0.000 1.117 230 N CA 0.020 53.095 53.050 0.041 0.000 0.845 230 N CB -0.033 38.476 38.487 0.036 0.000 0.980 230 N HN 0.337 nan 8.380 nan 0.000 0.486 231 N N 0.855 119.593 118.700 0.063 0.000 2.714 231 N HA -0.183 4.560 4.740 0.004 0.000 0.253 231 N C -0.153 175.391 175.510 0.057 0.000 1.024 231 N CA 0.478 53.557 53.050 0.048 0.000 0.726 231 N CB -1.312 37.193 38.487 0.030 0.000 0.908 231 N HN 0.397 nan 8.380 nan 0.000 0.542 232 L N 0.016 121.284 121.223 0.075 0.000 3.267 232 L HA 0.088 4.431 4.340 0.004 0.000 0.289 232 L C 2.011 178.883 176.870 0.004 0.000 1.260 232 L CA 0.252 55.125 54.840 0.056 0.000 1.034 232 L CB 0.447 42.574 42.059 0.114 0.000 1.413 232 L HN 0.272 nan 8.230 nan 0.000 0.594 233 T N -3.259 111.299 114.554 0.006 0.000 2.803 233 T HA -0.213 4.139 4.350 0.004 0.000 0.269 233 T C 1.462 176.143 174.700 -0.031 0.000 1.052 233 T CA 1.519 63.611 62.100 -0.015 0.000 1.136 233 T CB -0.265 68.601 68.868 -0.004 0.000 0.864 233 T HN 0.472 nan 8.240 nan 0.000 0.467 234 D N 1.004 121.390 120.400 -0.023 0.000 2.348 234 D HA -0.083 4.559 4.640 0.004 0.000 0.216 234 D C 1.960 178.226 176.300 -0.056 0.000 0.970 234 D CA 0.548 54.529 54.000 -0.031 0.000 0.889 234 D CB -0.200 40.591 40.800 -0.016 0.000 0.912 234 D HN 0.474 nan 8.370 nan 0.000 0.524 235 R N -0.709 119.748 120.500 -0.070 0.000 2.470 235 R HA 0.364 4.707 4.340 0.004 0.000 0.210 235 R C 0.365 176.569 176.300 -0.160 0.000 0.873 235 R CA -0.137 55.904 56.100 -0.098 0.000 1.015 235 R CB 1.208 31.474 30.300 -0.056 0.000 1.348 235 R HN 0.110 nan 8.270 nan 0.000 0.650 236 I N 2.157 122.629 120.570 -0.164 0.000 2.362 236 I HA 0.261 4.434 4.170 0.004 0.000 0.289 236 I C -0.608 175.397 176.117 -0.187 0.000 0.994 236 I CA -0.797 60.369 61.300 -0.223 0.000 1.158 236 I CB 2.254 40.063 38.000 -0.319 0.000 1.315 236 I HN -0.272 nan 8.210 nan 0.000 0.451 237 V N 7.442 127.232 119.914 -0.206 0.000 2.326 237 V HA 0.252 4.375 4.120 0.004 0.000 0.281 237 V C 0.167 176.227 176.094 -0.057 0.000 1.015 237 V CA -0.716 61.512 62.300 -0.119 0.000 0.823 237 V CB 1.604 33.362 31.823 -0.109 0.000 1.009 237 V HN 0.391 nan 8.190 nan 0.000 0.436 238 V N 6.441 126.324 119.914 -0.051 0.000 2.555 238 V HA 0.310 4.432 4.120 0.004 0.000 0.286 238 V C 0.171 176.261 176.094 -0.005 0.000 1.044 238 V CA -0.016 62.263 62.300 -0.036 0.000 1.026 238 V CB 1.227 33.023 31.823 -0.045 0.000 0.981 238 V HN 0.585 nan 8.190 nan 0.000 0.480 239 I N 6.913 127.484 120.570 0.001 0.000 2.437 239 I HA 0.360 4.532 4.170 0.004 0.000 0.279 239 I C -2.592 173.510 176.117 -0.024 0.000 1.028 239 I CA -2.270 59.028 61.300 -0.003 0.000 1.142 239 I CB 1.417 39.417 38.000 -0.000 0.000 1.266 239 I HN 0.398 nan 8.210 nan 0.000 0.461 240 P HA 0.432 nan 4.420 nan 0.000 0.271 240 P C 0.316 177.578 177.300 -0.063 0.000 1.216 240 P CA 0.396 63.464 63.100 -0.053 0.000 0.771 240 P CB 0.999 32.666 31.700 -0.055 0.000 0.864 241 G N 1.527 110.272 108.800 -0.092 0.000 2.353 241 G HA2 -0.003 3.959 3.960 0.004 0.000 0.424 241 G HA3 -0.003 3.959 3.960 0.004 0.000 0.424 241 G C -1.546 173.279 174.900 -0.125 0.000 1.320 241 G CA -0.994 44.040 45.100 -0.111 0.000 0.995 241 G HN 0.392 nan 8.290 nan 0.000 0.580 242 K N 0.008 120.330 120.400 -0.130 0.000 2.298 242 K HA 0.386 4.709 4.320 0.004 0.000 0.280 242 K C 1.323 177.921 176.600 -0.003 0.000 1.032 242 K CA -0.284 55.948 56.287 -0.092 0.000 0.958 242 K CB 2.290 34.733 32.500 -0.095 0.000 0.978 242 K HN 0.425 nan 8.250 nan 0.000 0.472 243 V N 3.096 123.039 119.914 0.049 0.000 2.688 243 V HA -0.237 3.885 4.120 0.004 0.000 0.256 243 V C 1.222 177.419 176.094 0.172 0.000 1.084 243 V CA 1.982 64.362 62.300 0.134 0.000 1.103 243 V CB -0.358 31.576 31.823 0.186 0.000 0.688 243 V HN 0.715 nan 8.190 nan 0.000 0.480 244 E N -0.355 119.847 120.200 0.003 0.000 2.347 244 E HA -0.107 4.246 4.350 0.004 0.000 0.196 244 E C 1.987 178.608 176.600 0.035 0.000 1.008 244 E CA 0.970 57.273 56.400 -0.161 0.000 0.852 244 E CB 0.070 29.529 29.700 -0.401 0.000 0.783 244 E HN 0.721 nan 8.360 nan 0.000 0.505 245 E N -0.602 119.626 120.200 0.046 0.000 2.421 245 E HA 0.060 4.413 4.350 0.004 0.000 0.209 245 E C 0.323 176.960 176.600 0.063 0.000 0.871 245 E CA 0.053 56.479 56.400 0.043 0.000 1.064 245 E CB 0.896 30.596 29.700 -0.000 0.000 1.075 245 E HN 0.112 nan 8.360 nan 0.000 0.513 246 V N -0.146 119.814 119.914 0.075 0.000 3.185 246 V HA 0.292 4.415 4.120 0.004 0.000 0.305 246 V C 0.145 176.297 176.094 0.096 0.000 1.090 246 V CA -0.657 61.672 62.300 0.049 0.000 1.107 246 V CB 1.570 33.395 31.823 0.004 0.000 1.061 246 V HN -0.115 nan 8.190 nan 0.000 0.480 247 S N 2.988 118.707 115.700 0.031 0.000 2.454 247 S HA 0.725 5.198 4.470 0.004 0.000 0.306 247 S C -0.452 174.073 174.600 -0.125 0.000 1.100 247 S CA -0.567 57.654 58.200 0.035 0.000 1.087 247 S CB 1.050 64.260 63.200 0.016 0.000 1.019 247 S HN 0.664 nan 8.310 nan 0.000 0.480 248 L N 3.506 124.580 121.223 -0.250 0.000 2.331 248 L HA 0.427 4.769 4.340 0.004 0.000 0.275 248 L C -1.543 175.113 176.870 -0.357 0.000 1.022 248 L CA -2.119 52.392 54.840 -0.549 0.000 0.812 248 L CB 1.366 42.782 42.059 -1.071 0.000 1.257 248 L HN 0.448 nan 8.230 nan 0.000 0.435 249 P HA -0.033 nan 4.420 nan 0.000 0.233 249 P C -0.545 176.680 177.300 -0.124 0.000 1.167 249 P CA 0.705 63.702 63.100 -0.172 0.000 0.770 249 P CB 0.282 31.938 31.700 -0.075 0.000 0.837 250 E N -2.681 117.396 120.200 -0.205 0.000 2.437 250 E HA 0.283 4.636 4.350 0.004 0.000 0.280 250 E C -1.044 175.525 176.600 -0.051 0.000 1.044 250 E CA -1.066 55.294 56.400 -0.066 0.000 0.826 250 E CB 0.496 30.205 29.700 0.015 0.000 1.358 250 E HN -0.288 nan 8.360 nan 0.000 0.459 251 Q N 0.696 120.516 119.800 0.033 0.000 2.394 251 Q HA 0.348 4.691 4.340 0.004 0.000 0.248 251 Q C 0.231 176.266 176.000 0.058 0.000 0.992 251 Q CA -0.321 55.525 55.803 0.071 0.000 0.888 251 Q CB 1.609 30.381 28.738 0.057 0.000 1.257 251 Q HN 0.510 nan 8.270 nan 0.000 0.462 252 V N -1.674 118.282 119.914 0.070 0.000 2.881 252 V HA 0.376 4.498 4.120 0.004 0.000 0.316 252 V C 0.309 176.418 176.094 0.024 0.000 1.070 252 V CA -0.654 61.686 62.300 0.066 0.000 0.976 252 V CB 1.820 33.698 31.823 0.092 0.000 1.038 252 V HN 0.653 nan 8.190 nan 0.000 0.446 253 D N 1.262 121.657 120.400 -0.009 0.000 2.289 253 D HA 0.238 4.881 4.640 0.004 0.000 0.207 253 D C 0.271 176.508 176.300 -0.106 0.000 0.966 253 D CA 1.586 55.548 54.000 -0.062 0.000 0.868 253 D CB 1.132 41.876 40.800 -0.093 0.000 0.943 253 D HN 0.618 nan 8.370 nan 0.000 0.514 254 I N 0.282 120.794 120.570 -0.096 0.000 2.743 254 I HA 0.234 4.406 4.170 0.004 0.000 0.292 254 I C -1.772 174.353 176.117 0.014 0.000 1.343 254 I CA -0.672 60.550 61.300 -0.129 0.000 1.038 254 I CB 2.314 40.062 38.000 -0.420 0.000 1.311 254 I HN -0.320 nan 8.210 nan 0.000 0.426 255 I N 7.780 128.409 120.570 0.097 0.000 2.377 255 I HA 0.495 4.667 4.170 0.004 0.000 0.293 255 I C -0.281 176.072 176.117 0.393 0.000 0.987 255 I CA -0.751 60.686 61.300 0.228 0.000 1.185 255 I CB 1.575 39.695 38.000 0.200 0.000 1.341 255 I HN 0.431 nan 8.210 nan 0.000 0.455 256 I N 2.215 123.035 120.570 0.416 0.000 2.740 256 I HA 0.867 5.040 4.170 0.004 0.000 0.303 256 I C -0.451 175.884 176.117 0.363 0.000 1.044 256 I CA -0.370 61.232 61.300 0.502 0.000 1.064 256 I CB 2.201 40.509 38.000 0.513 0.000 1.249 256 I HN 0.583 nan 8.210 nan 0.000 0.433 257 S N 2.137 117.991 115.700 0.257 0.000 2.597 257 S HA 0.246 4.719 4.470 0.004 0.000 0.274 257 S C -1.650 172.942 174.600 -0.015 0.000 1.132 257 S CA -0.578 57.615 58.200 -0.012 0.000 0.835 257 S CB 1.777 64.796 63.200 -0.301 0.000 1.092 257 S HN 0.845 nan 8.310 nan 0.000 0.457 258 E N 3.038 123.188 120.200 -0.083 0.000 2.683 258 E HA 0.365 4.718 4.350 0.004 0.000 0.224 258 E C -2.285 174.320 176.600 0.008 0.000 1.046 258 E CA -1.804 54.599 56.400 0.005 0.000 0.811 258 E CB 1.287 30.901 29.700 -0.143 0.000 1.296 258 E HN 0.461 nan 8.360 nan 0.000 0.421 259 P HA 0.221 nan 4.420 nan 0.000 0.266 259 P C -0.003 177.281 177.300 -0.026 0.000 1.381 259 P CA -0.258 62.794 63.100 -0.079 0.000 0.940 259 P CB 0.083 31.641 31.700 -0.238 0.000 1.435 260 M N 0.387 119.996 119.600 0.016 0.000 2.211 260 M HA 0.488 4.971 4.480 0.004 0.000 0.356 260 M C 1.038 177.382 176.300 0.073 0.000 1.216 260 M CA 0.189 55.371 55.300 -0.197 0.000 1.134 260 M CB 1.035 33.311 32.600 -0.539 0.000 1.564 260 M HN -0.093 nan 8.290 nan 0.000 0.463 261 G N 0.772 109.516 108.800 -0.093 0.000 2.820 261 G HA2 0.572 4.535 3.960 0.004 0.000 0.291 261 G HA3 0.572 4.535 3.960 0.004 0.000 0.291 261 G C -1.369 173.562 174.900 0.051 0.000 1.323 261 G CA -0.687 44.483 45.100 0.116 0.000 1.055 261 G HN 0.498 nan 8.290 nan 0.000 0.520 262 Y N -0.214 120.306 120.300 0.365 0.000 2.811 262 Y HA 0.049 4.602 4.550 0.004 0.000 0.334 262 Y C 1.644 177.625 175.900 0.135 0.000 1.247 262 Y CA 0.921 59.225 58.100 0.340 0.000 1.526 262 Y CB 0.350 38.996 38.460 0.310 0.000 1.284 262 Y HN 0.564 nan 8.280 nan 0.000 0.586 263 M N 2.701 122.526 119.600 0.376 0.000 2.818 263 M HA -0.388 4.095 4.480 0.004 0.000 0.194 263 M C 0.733 176.944 176.300 -0.150 0.000 0.586 263 M CA 0.955 56.369 55.300 0.190 0.000 0.664 263 M CB -0.615 32.027 32.600 0.071 0.000 2.418 263 M HN 0.879 nan 8.290 nan 0.000 0.517 264 L N -2.681 118.169 121.223 -0.621 0.000 2.824 264 L HA -0.378 3.964 4.340 0.004 0.000 0.395 264 L C 0.553 176.944 176.870 -0.798 0.000 1.064 264 L CA 3.111 57.173 54.840 -1.296 0.000 3.242 264 L CB -1.598 39.650 42.059 -1.351 0.000 0.821 264 L HN 0.469 nan 8.230 nan 0.000 0.792 265 F N 0.405 120.230 119.950 -0.209 0.000 2.698 265 F HA 0.278 4.807 4.527 0.004 0.000 0.295 265 F C 1.555 177.422 175.800 0.111 0.000 1.124 265 F CA 0.442 58.381 58.000 -0.102 0.000 1.426 265 F CB -0.478 38.258 39.000 -0.440 0.000 1.120 265 F HN 0.338 nan 8.300 nan 0.000 0.583 266 N N 1.732 120.581 118.700 0.249 0.000 2.345 266 N HA -0.115 4.627 4.740 0.004 0.000 0.243 266 N C 0.363 176.020 175.510 0.245 0.000 1.246 266 N CA 1.057 54.288 53.050 0.301 0.000 0.863 266 N CB 0.420 39.087 38.487 0.299 0.000 1.096 266 N HN 0.390 nan 8.380 nan 0.000 0.446 267 E N 0.585 120.912 120.200 0.212 0.000 4.201 267 E HA -0.250 4.102 4.350 0.004 0.000 0.387 267 E C -0.182 176.420 176.600 0.004 0.000 0.566 267 E CA 0.610 57.087 56.400 0.129 0.000 1.404 267 E CB -0.722 29.155 29.700 0.294 0.000 1.860 267 E HN 0.797 nan 8.360 nan 0.000 0.379 268 R N -1.087 119.494 120.500 0.134 0.000 3.946 268 R HA -0.256 4.087 4.340 0.004 0.000 0.329 268 R C 1.207 177.559 176.300 0.086 0.000 1.209 268 R CA 1.536 57.711 56.100 0.125 0.000 0.909 268 R CB -2.075 28.216 30.300 -0.015 0.000 1.355 268 R HN 0.492 nan 8.270 nan 0.000 0.539 269 M N 0.426 120.078 119.600 0.087 0.000 2.374 269 M HA -0.063 4.420 4.480 0.004 0.000 0.264 269 M C 1.991 178.359 176.300 0.113 0.000 1.067 269 M CA 1.370 56.725 55.300 0.092 0.000 1.103 269 M CB 0.064 32.734 32.600 0.117 0.000 1.402 269 M HN 0.310 nan 8.290 nan 0.000 0.444 270 L N 0.432 121.730 121.223 0.124 0.000 2.127 270 L HA -0.240 4.102 4.340 0.004 0.000 0.211 270 L C 2.386 179.370 176.870 0.190 0.000 1.089 270 L CA 1.670 56.590 54.840 0.132 0.000 0.757 270 L CB -0.829 41.337 42.059 0.180 0.000 0.899 270 L HN 0.468 nan 8.230 nan 0.000 0.434 271 E N -0.921 119.390 120.200 0.186 0.000 2.208 271 E HA -0.113 4.239 4.350 0.004 0.000 0.193 271 E C 2.064 178.767 176.600 0.173 0.000 0.988 271 E CA 1.168 57.668 56.400 0.166 0.000 0.828 271 E CB -0.187 29.605 29.700 0.152 0.000 0.763 271 E HN 0.341 nan 8.360 nan 0.000 0.478 272 S N 0.761 116.558 115.700 0.163 0.000 2.383 272 S HA -0.155 4.317 4.470 0.004 0.000 0.227 272 S C 1.635 176.384 174.600 0.249 0.000 1.026 272 S CA 1.020 59.325 58.200 0.176 0.000 0.981 272 S CB -0.462 62.826 63.200 0.146 0.000 0.818 272 S HN 0.371 nan 8.310 nan 0.000 0.472 273 Y N 2.563 122.905 120.300 0.070 0.000 2.145 273 Y HA -0.073 4.479 4.550 0.004 0.000 0.286 273 Y C 1.835 177.768 175.900 0.054 0.000 1.145 273 Y CA 1.069 59.189 58.100 0.034 0.000 1.148 273 Y CB -0.659 37.749 38.460 -0.087 0.000 0.981 273 Y HN 0.154 nan 8.280 nan 0.000 0.507 274 L N -1.063 120.172 121.223 0.021 0.000 2.056 274 L HA -0.234 4.108 4.340 0.004 0.000 0.207 274 L C 2.467 179.342 176.870 0.007 0.000 1.078 274 L CA 1.767 56.582 54.840 -0.042 0.000 0.749 274 L CB -0.910 41.174 42.059 0.042 0.000 0.901 274 L HN 0.270 nan 8.230 nan 0.000 0.433 275 H N 0.497 119.570 119.070 0.006 0.000 2.353 275 H HA -0.197 4.362 4.556 0.005 0.000 0.298 275 H C 2.166 177.487 175.328 -0.011 0.000 1.103 275 H CA 1.711 57.761 56.048 0.003 0.000 1.293 275 H CB 0.083 29.868 29.762 0.038 0.000 1.372 275 H HN 0.305 nan 8.280 nan 0.000 0.501 276 A N 0.871 123.780 122.820 0.149 0.000 2.131 276 A HA -0.187 4.136 4.320 0.004 0.000 0.220 276 A C 2.106 179.715 177.584 0.041 0.000 1.158 276 A CA 1.540 53.674 52.037 0.162 0.000 0.665 276 A CB -0.414 18.721 19.000 0.224 0.000 0.795 276 A HN 0.538 nan 8.150 nan 0.000 0.460 277 K N 0.296 120.653 120.400 -0.072 0.000 2.360 277 K HA -0.190 4.133 4.320 0.004 0.000 0.201 277 K C 1.826 178.349 176.600 -0.128 0.000 1.046 277 K CA 1.416 57.648 56.287 -0.091 0.000 0.945 277 K CB -0.195 32.239 32.500 -0.110 0.000 0.750 277 K HN 0.819 nan 8.250 nan 0.000 0.464 278 K N -0.036 120.214 120.400 -0.250 0.000 2.286 278 K HA -0.191 4.131 4.320 0.004 0.000 0.203 278 K C 0.934 177.323 176.600 -0.352 0.000 1.045 278 K CA 1.511 57.585 56.287 -0.356 0.000 0.935 278 K CB -0.241 31.933 32.500 -0.545 0.000 0.737 278 K HN 0.149 nan 8.250 nan 0.000 0.460 279 Y N 0.677 120.934 120.300 -0.072 0.000 2.457 279 Y HA 0.230 4.782 4.550 0.004 0.000 0.263 279 Y C 0.458 176.333 175.900 -0.042 0.000 1.164 279 Y CA -0.917 57.150 58.100 -0.055 0.000 1.274 279 Y CB 0.269 38.702 38.460 -0.044 0.000 1.097 279 Y HN 0.005 nan 8.280 nan 0.000 0.523 280 L N 1.730 122.995 121.223 0.070 0.000 2.319 280 L HA 0.230 4.572 4.340 0.004 0.000 0.280 280 L C 0.068 176.945 176.870 0.011 0.000 1.099 280 L CA -0.638 54.223 54.840 0.035 0.000 0.828 280 L CB 0.316 42.375 42.059 -0.001 0.000 1.150 280 L HN -0.045 nan 8.230 nan 0.000 0.442 281 K N 6.419 126.826 120.400 0.012 0.000 2.469 281 K HA 0.019 4.342 4.320 0.004 0.000 0.274 281 K C -1.470 175.123 176.600 -0.013 0.000 0.983 281 K CA -0.602 55.684 56.287 -0.001 0.000 0.974 281 K CB -0.065 32.433 32.500 -0.003 0.000 0.913 281 K HN 0.465 nan 8.250 nan 0.000 0.493 282 P HA -0.253 nan 4.420 nan 0.000 0.222 282 P C 0.016 177.305 177.300 -0.019 0.000 1.159 282 P CA 1.583 64.671 63.100 -0.019 0.000 0.920 282 P CB 0.220 31.910 31.700 -0.017 0.000 0.793 283 S N -1.370 114.318 115.700 -0.019 0.000 2.581 283 S HA 0.366 4.838 4.470 0.004 0.000 0.245 283 S C 0.797 175.382 174.600 -0.025 0.000 1.115 283 S CA -0.313 57.875 58.200 -0.019 0.000 1.093 283 S CB -0.018 63.171 63.200 -0.018 0.000 0.853 283 S HN 0.210 nan 8.310 nan 0.000 0.479 284 G N 1.854 110.637 108.800 -0.027 0.000 2.664 284 G HA2 0.236 4.199 3.960 0.004 0.000 0.242 284 G HA3 0.236 4.199 3.960 0.004 0.000 0.242 284 G C -0.024 174.858 174.900 -0.030 0.000 1.225 284 G CA -0.165 44.912 45.100 -0.038 0.000 0.849 284 G HN 0.341 nan 8.290 nan 0.000 0.581 285 N N -0.924 117.744 118.700 -0.053 0.000 2.483 285 N HA 0.634 5.377 4.740 0.004 0.000 0.285 285 N C -0.607 174.934 175.510 0.051 0.000 1.210 285 N CA -0.548 52.497 53.050 -0.009 0.000 0.931 285 N CB 1.422 39.870 38.487 -0.065 0.000 1.220 285 N HN 0.334 nan 8.380 nan 0.000 0.542 286 M N 1.372 121.098 119.600 0.211 0.000 2.326 286 M HA 0.379 4.862 4.480 0.004 0.000 0.292 286 M C -1.609 175.113 176.300 0.705 0.000 1.081 286 M CA -0.557 54.953 55.300 0.351 0.000 0.919 286 M CB 2.073 34.796 32.600 0.205 0.000 1.634 286 M HN 0.304 nan 8.290 nan 0.000 0.451 287 F N 4.601 124.814 119.950 0.439 0.000 2.513 287 F HA 0.488 5.018 4.527 0.004 0.000 0.358 287 F C -2.191 173.941 175.800 0.553 0.000 1.118 287 F CA -2.454 55.872 58.000 0.544 0.000 1.037 287 F CB 1.211 40.579 39.000 0.614 0.000 1.276 287 F HN 0.202 nan 8.300 nan 0.000 0.446 288 P HA 0.241 nan 4.420 nan 0.000 0.276 288 P C 0.118 177.611 177.300 0.321 0.000 1.252 288 P CA -0.103 62.878 63.100 -0.197 0.000 0.802 288 P CB 1.794 33.197 31.700 -0.495 0.000 1.035 289 T N 0.320 114.917 114.554 0.072 0.000 3.004 289 T HA 0.197 4.549 4.350 0.004 0.000 0.243 289 T C 1.048 175.729 174.700 -0.031 0.000 1.020 289 T CA 0.633 62.817 62.100 0.141 0.000 1.145 289 T CB -0.239 68.631 68.868 0.003 0.000 0.876 289 T HN 0.536 nan 8.240 nan 0.000 0.449 290 I N -1.304 119.082 120.570 -0.307 0.000 2.934 290 I HA 0.859 5.032 4.170 0.004 0.000 0.306 290 I C -0.884 174.854 176.117 -0.632 0.000 1.110 290 I CA -1.467 59.452 61.300 -0.635 0.000 1.019 290 I CB 2.326 40.097 38.000 -0.380 0.000 1.227 290 I HN 0.120 nan 8.210 nan 0.000 0.434 291 G N 2.253 110.591 108.800 -0.770 0.000 2.590 291 G HA2 0.549 4.512 3.960 0.004 0.000 0.310 291 G HA3 0.549 4.512 3.960 0.004 0.000 0.310 291 G C -1.762 173.071 174.900 -0.111 0.000 1.347 291 G CA -0.369 44.587 45.100 -0.240 0.000 0.963 291 G HN 0.637 nan 8.290 nan 0.000 0.494 292 D N 1.236 121.682 120.400 0.076 0.000 2.308 292 D HA 0.398 5.041 4.640 0.004 0.000 0.242 292 D C -0.069 176.309 176.300 0.129 0.000 1.059 292 D CA -0.157 53.887 54.000 0.073 0.000 0.830 292 D CB 2.377 43.263 40.800 0.142 0.000 1.161 292 D HN 0.141 nan 8.370 nan 0.000 0.494 293 V N 3.530 123.495 119.914 0.085 0.000 2.439 293 V HA 0.224 4.347 4.120 0.004 0.000 0.282 293 V C 0.263 176.285 176.094 -0.120 0.000 1.039 293 V CA -0.552 61.817 62.300 0.115 0.000 0.913 293 V CB 1.099 33.078 31.823 0.260 0.000 0.983 293 V HN 0.462 nan 8.190 nan 0.000 0.460 294 H N 5.375 124.279 119.070 -0.277 0.000 2.469 294 H HA 0.702 5.260 4.556 0.004 0.000 0.342 294 H C -0.580 174.299 175.328 -0.748 0.000 1.115 294 H CA -0.457 55.217 56.048 -0.624 0.000 1.204 294 H CB 2.219 31.220 29.762 -1.268 0.000 1.492 294 H HN 0.596 nan 8.280 nan 0.000 0.499 295 L N 0.287 121.231 121.223 -0.465 0.000 2.388 295 L HA 0.959 5.302 4.340 0.004 0.000 0.264 295 L C -0.858 175.827 176.870 -0.308 0.000 0.998 295 L CA -1.163 53.307 54.840 -0.615 0.000 0.817 295 L CB 2.321 43.941 42.059 -0.732 0.000 1.338 295 L HN 0.615 nan 8.230 nan 0.000 0.414 296 A N 1.908 124.453 122.820 -0.459 0.000 2.566 296 A HA 0.867 5.190 4.320 0.004 0.000 0.297 296 A C -3.035 174.177 177.584 -0.620 0.000 1.059 296 A CA -1.253 50.438 52.037 -0.576 0.000 0.691 296 A CB 1.773 20.718 19.000 -0.092 0.000 1.282 296 A HN 0.521 nan 8.150 nan 0.000 0.401 297 P HA 0.474 nan 4.420 nan 0.000 0.271 297 P C -0.898 176.242 177.300 -0.267 0.000 1.216 297 P CA 0.335 63.092 63.100 -0.572 0.000 0.776 297 P CB 0.237 31.593 31.700 -0.573 0.000 0.881 298 F N -1.204 118.568 119.950 -0.296 0.000 2.603 298 F HA 0.738 5.268 4.527 0.004 0.000 0.317 298 F C -0.698 175.027 175.800 -0.124 0.000 1.066 298 F CA -1.209 56.654 58.000 -0.227 0.000 0.941 298 F CB 1.427 40.231 39.000 -0.328 0.000 1.291 298 F HN 0.190 nan 8.300 nan 0.000 0.472 299 T N 1.383 116.029 114.554 0.153 0.000 2.797 299 T HA 0.449 4.802 4.350 0.004 0.000 0.279 299 T C -1.736 173.181 174.700 0.361 0.000 0.991 299 T CA -0.211 62.036 62.100 0.245 0.000 0.979 299 T CB 0.526 69.460 68.868 0.109 0.000 0.943 299 T HN 0.803 nan 8.240 nan 0.000 0.444 300 D N 3.570 124.172 120.400 0.336 0.000 2.474 300 D HA 0.142 4.785 4.640 0.004 0.000 0.234 300 D C 0.840 176.916 176.300 -0.373 0.000 1.323 300 D CA -0.296 53.728 54.000 0.041 0.000 0.915 300 D CB 1.051 41.931 40.800 0.132 0.000 1.487 300 D HN 0.601 nan 8.370 nan 0.000 0.524 301 E N 0.905 120.919 120.200 -0.311 0.000 2.106 301 E HA -0.186 4.166 4.350 0.004 0.000 0.192 301 E C 1.466 178.046 176.600 -0.034 0.000 0.984 301 E CA 0.710 56.964 56.400 -0.244 0.000 0.806 301 E CB 0.377 30.102 29.700 0.042 0.000 0.750 301 E HN 0.598 nan 8.360 nan 0.000 0.458 302 Q N 0.646 120.441 119.800 -0.008 0.000 2.030 302 Q HA -0.201 4.142 4.340 0.004 0.000 0.204 302 Q C 2.390 178.411 176.000 0.034 0.000 0.986 302 Q CA 1.180 56.998 55.803 0.025 0.000 0.843 302 Q CB -0.106 28.646 28.738 0.023 0.000 0.904 302 Q HN 0.171 nan 8.270 nan 0.000 0.420 303 L N 0.245 121.487 121.223 0.032 0.000 1.989 303 L HA -0.223 4.120 4.340 0.004 0.000 0.211 303 L C 2.263 179.193 176.870 0.100 0.000 1.071 303 L CA 2.171 57.051 54.840 0.066 0.000 0.749 303 L CB -1.194 40.906 42.059 0.069 0.000 0.890 303 L HN 0.392 nan 8.230 nan 0.000 0.431 304 Y N -0.798 119.488 120.300 -0.024 0.000 2.128 304 Y HA -0.301 4.252 4.550 0.004 0.000 0.284 304 Y C 2.389 178.380 175.900 0.151 0.000 1.154 304 Y CA 2.270 60.416 58.100 0.076 0.000 1.149 304 Y CB -0.237 38.196 38.460 -0.045 0.000 0.976 304 Y HN 0.190 nan 8.280 nan 0.000 0.505 305 M N 0.474 120.085 119.600 0.019 0.000 2.229 305 M HA -0.167 4.316 4.480 0.004 0.000 0.264 305 M C 2.202 178.505 176.300 0.005 0.000 1.063 305 M CA 1.750 57.059 55.300 0.015 0.000 1.114 305 M CB -1.291 31.368 32.600 0.098 0.000 1.387 305 M HN 0.514 nan 8.290 nan 0.000 0.420 306 E N 0.017 120.213 120.200 -0.007 0.000 2.058 306 E HA -0.244 4.109 4.350 0.004 0.000 0.194 306 E C 1.901 178.421 176.600 -0.133 0.000 0.997 306 E CA 1.361 57.737 56.400 -0.040 0.000 0.801 306 E CB 0.176 29.880 29.700 0.008 0.000 0.746 306 E HN 0.424 nan 8.360 nan 0.000 0.450 307 Q N -0.401 119.299 119.800 -0.167 0.000 2.123 307 Q HA -0.118 4.225 4.340 0.004 0.000 0.199 307 Q C 2.036 177.907 176.000 -0.215 0.000 0.966 307 Q CA 0.778 56.370 55.803 -0.353 0.000 0.845 307 Q CB -0.469 27.922 28.738 -0.577 0.000 0.907 307 Q HN 0.334 nan 8.270 nan 0.000 0.439 308 F N 1.983 121.804 119.950 -0.215 0.000 2.126 308 F HA -0.191 4.339 4.527 0.004 0.000 0.299 308 F C 2.191 177.912 175.800 -0.132 0.000 1.096 308 F CA 1.444 59.385 58.000 -0.099 0.000 1.255 308 F CB -0.481 38.341 39.000 -0.297 0.000 0.997 308 F HN 0.029 nan 8.300 nan 0.000 0.479 309 T N 0.139 114.634 114.554 -0.098 0.000 2.708 309 T HA -0.191 4.161 4.350 0.004 0.000 0.266 309 T C 2.025 176.596 174.700 -0.214 0.000 1.037 309 T CA 1.614 63.616 62.100 -0.163 0.000 1.146 309 T CB -0.180 68.629 68.868 -0.099 0.000 0.865 309 T HN 0.203 nan 8.240 nan 0.000 0.435 310 K N 1.240 121.440 120.400 -0.333 0.000 2.009 310 K HA -0.047 4.275 4.320 0.004 0.000 0.210 310 K C 2.680 179.010 176.600 -0.449 0.000 1.049 310 K CA 1.376 57.353 56.287 -0.516 0.000 0.929 310 K CB -0.374 31.539 32.500 -0.977 0.000 0.714 310 K HN 0.283 nan 8.250 nan 0.000 0.440 311 A N 1.919 124.460 122.820 -0.466 0.000 1.978 311 A HA -0.170 4.153 4.320 0.004 0.000 0.220 311 A C 1.625 179.306 177.584 0.161 0.000 1.170 311 A CA 1.591 53.670 52.037 0.070 0.000 0.636 311 A CB -0.433 18.703 19.000 0.226 0.000 0.810 311 A HN 0.253 nan 8.150 nan 0.000 0.448 312 N N -1.106 117.538 118.700 -0.093 0.000 2.571 312 N HA -0.055 4.688 4.740 0.004 0.000 0.189 312 N C 1.042 176.560 175.510 0.014 0.000 1.154 312 N CA 0.480 53.462 53.050 -0.114 0.000 0.907 312 N CB -0.611 37.644 38.487 -0.386 0.000 0.977 312 N HN 0.602 nan 8.380 nan 0.000 0.449 313 F N -0.144 119.721 119.950 -0.141 0.000 2.154 313 F HA -0.185 4.345 4.527 0.004 0.000 0.301 313 F C 1.049 176.614 175.800 -0.392 0.000 1.087 313 F CA 1.353 59.165 58.000 -0.313 0.000 1.274 313 F CB -0.170 38.550 39.000 -0.466 0.000 1.009 313 F HN 0.027 nan 8.300 nan 0.000 0.485 314 W N -1.586 119.777 121.300 0.105 0.000 3.345 314 W HA 0.036 4.698 4.660 0.005 0.000 0.282 314 W C 1.454 177.981 176.519 0.013 0.000 1.302 314 W CA -0.025 57.341 57.345 0.034 0.000 1.724 314 W CB -0.731 28.816 29.460 0.146 0.000 1.104 314 W HN 0.186 nan 8.180 nan 0.000 0.694 315 Y N 0.858 121.154 120.300 -0.008 0.000 2.509 315 Y HA 0.211 4.764 4.550 0.004 0.000 0.270 315 Y C 1.117 176.966 175.900 -0.085 0.000 1.103 315 Y CA 0.185 58.264 58.100 -0.034 0.000 1.278 315 Y CB -0.207 38.210 38.460 -0.071 0.000 1.087 315 Y HN -0.183 nan 8.280 nan 0.000 0.542 316 Q N 3.561 123.323 119.800 -0.064 0.000 2.320 316 Q HA -0.054 4.289 4.340 0.004 0.000 0.311 316 Q C -1.750 174.146 176.000 -0.174 0.000 1.083 316 Q CA -0.487 55.232 55.803 -0.141 0.000 1.001 316 Q CB 0.483 29.070 28.738 -0.250 0.000 1.074 316 Q HN 0.300 nan 8.270 nan 0.000 0.379 317 P HA -0.021 nan 4.420 nan 0.000 0.249 317 P C 0.146 177.409 177.300 -0.063 0.000 1.229 317 P CA 0.526 63.548 63.100 -0.131 0.000 0.788 317 P CB 0.624 32.233 31.700 -0.151 0.000 1.072 318 S N -0.720 114.954 115.700 -0.043 0.000 2.646 318 S HA 0.230 4.702 4.470 0.004 0.000 0.217 318 S C -0.734 173.860 174.600 -0.009 0.000 0.836 318 S CA -0.636 57.549 58.200 -0.024 0.000 1.094 318 S CB -1.067 62.106 63.200 -0.044 0.000 1.557 318 S HN -0.089 nan 8.310 nan 0.000 0.449 319 F N 4.420 124.282 119.950 -0.147 0.000 2.518 319 F HA 0.262 4.792 4.527 0.004 0.000 0.375 319 F C 1.182 176.998 175.800 0.028 0.000 1.097 319 F CA 0.626 58.546 58.000 -0.134 0.000 1.108 319 F CB -0.553 38.299 39.000 -0.247 0.000 1.078 319 F HN 0.572 nan 8.300 nan 0.000 0.564 320 H N 3.837 122.562 119.070 -0.575 0.000 2.690 320 H HA -0.213 4.345 4.556 0.005 0.000 0.309 320 H C 1.490 176.695 175.328 -0.205 0.000 1.138 320 H CA 0.860 56.653 56.048 -0.426 0.000 1.142 320 H CB -1.373 28.052 29.762 -0.562 0.000 1.410 320 H HN 1.142 nan 8.280 nan 0.000 0.409 321 G N -1.224 107.530 108.800 -0.076 0.000 2.157 321 G HA2 -0.295 3.667 3.960 0.004 0.000 0.248 321 G HA3 -0.295 3.667 3.960 0.004 0.000 0.248 321 G C 0.192 175.092 174.900 0.000 0.000 0.979 321 G CA 0.219 45.299 45.100 -0.033 0.000 0.650 321 G HN 0.453 nan 8.290 nan 0.000 0.529 322 V N 0.990 120.923 119.914 0.032 0.000 2.417 322 V HA 0.509 4.631 4.120 0.004 0.000 0.291 322 V C -0.060 176.070 176.094 0.060 0.000 1.024 322 V CA -0.900 61.440 62.300 0.066 0.000 0.861 322 V CB 1.855 33.753 31.823 0.125 0.000 0.985 322 V HN 0.287 nan 8.190 nan 0.000 0.436 323 D N 4.002 124.421 120.400 0.032 0.000 2.346 323 D HA 0.189 4.832 4.640 0.004 0.000 0.260 323 D C 0.728 177.049 176.300 0.035 0.000 1.252 323 D CA 0.212 54.215 54.000 0.005 0.000 0.895 323 D CB 1.013 41.806 40.800 -0.011 0.000 1.097 323 D HN 0.476 nan 8.370 nan 0.000 0.489 324 L N 2.699 123.932 121.223 0.017 0.000 2.554 324 L HA -0.026 4.317 4.340 0.004 0.000 0.225 324 L C 2.316 179.261 176.870 0.125 0.000 1.104 324 L CA 0.165 55.066 54.840 0.101 0.000 0.866 324 L CB -0.237 41.823 42.059 0.002 0.000 1.047 324 L HN 0.364 nan 8.230 nan 0.000 0.468 325 S N 0.904 116.608 115.700 0.007 0.000 2.419 325 S HA -0.219 4.253 4.470 0.004 0.000 0.235 325 S C 2.139 176.759 174.600 0.034 0.000 1.019 325 S CA 0.976 59.159 58.200 -0.028 0.000 0.982 325 S CB -0.382 62.701 63.200 -0.195 0.000 0.789 325 S HN 0.369 nan 8.310 nan 0.000 0.490 326 A N 1.413 124.257 122.820 0.040 0.000 2.076 326 A HA 0.176 4.498 4.320 0.004 0.000 0.220 326 A C 2.055 179.669 177.584 0.050 0.000 1.160 326 A CA 1.135 53.196 52.037 0.040 0.000 0.653 326 A CB -0.641 18.379 19.000 0.032 0.000 0.801 326 A HN 0.609 nan 8.150 nan 0.000 0.455 327 L N -1.339 119.936 121.223 0.087 0.000 2.628 327 L HA 0.122 4.464 4.340 0.004 0.000 0.229 327 L C 2.354 179.260 176.870 0.059 0.000 1.137 327 L CA -0.193 54.664 54.840 0.030 0.000 0.909 327 L CB -0.243 41.792 42.059 -0.041 0.000 1.137 327 L HN 0.307 nan 8.230 nan 0.000 0.470 328 R N 1.022 121.609 120.500 0.145 0.000 2.092 328 R HA -0.093 4.250 4.340 0.004 0.000 0.231 328 R C 2.009 178.394 176.300 0.141 0.000 1.119 328 R CA 1.495 57.714 56.100 0.198 0.000 0.970 328 R CB -0.351 30.081 30.300 0.220 0.000 0.864 328 R HN 0.379 nan 8.270 nan 0.000 0.440 329 G N -0.001 108.857 108.800 0.098 0.000 2.402 329 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 329 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 329 G C 1.561 176.497 174.900 0.061 0.000 1.162 329 G CA 0.871 46.023 45.100 0.086 0.000 0.777 329 G HN 0.449 nan 8.290 nan 0.000 0.539 330 A N 1.076 123.900 122.820 0.007 0.000 1.933 330 A HA 0.250 4.573 4.320 0.004 0.000 0.218 330 A C 2.765 180.313 177.584 -0.061 0.000 1.175 330 A CA 2.265 54.275 52.037 -0.046 0.000 0.628 330 A CB -0.644 18.289 19.000 -0.112 0.000 0.814 330 A HN 0.743 nan 8.150 nan 0.000 0.444 331 A N -0.628 122.157 122.820 -0.058 0.000 1.897 331 A HA 0.085 4.408 4.320 0.004 0.000 0.215 331 A C 2.206 179.952 177.584 0.270 0.000 1.181 331 A CA 1.544 53.586 52.037 0.009 0.000 0.620 331 A CB -0.839 18.196 19.000 0.058 0.000 0.821 331 A HN 0.363 nan 8.150 nan 0.000 0.443 332 V N 0.922 121.010 119.914 0.290 0.000 2.287 332 V HA -0.279 3.844 4.120 0.004 0.000 0.248 332 V C 2.209 178.544 176.094 0.400 0.000 1.053 332 V CA 2.296 64.845 62.300 0.415 0.000 1.027 332 V CB -0.925 31.071 31.823 0.287 0.000 0.646 332 V HN 0.498 nan 8.190 nan 0.000 0.447 333 D N -0.158 120.373 120.400 0.219 0.000 2.126 333 D HA -0.251 4.392 4.640 0.004 0.000 0.190 333 D C 2.142 178.548 176.300 0.176 0.000 1.001 333 D CA 1.954 56.059 54.000 0.175 0.000 0.841 333 D CB -0.281 40.571 40.800 0.087 0.000 0.949 333 D HN 0.645 nan 8.370 nan 0.000 0.446 334 E N -0.613 119.639 120.200 0.086 0.000 2.038 334 E HA -0.222 4.131 4.350 0.004 0.000 0.195 334 E C 2.178 178.768 176.600 -0.016 0.000 1.000 334 E CA 1.011 57.393 56.400 -0.030 0.000 0.803 334 E CB -0.138 29.446 29.700 -0.193 0.000 0.750 334 E HN 0.302 nan 8.360 nan 0.000 0.448 335 Y N -0.819 119.533 120.300 0.087 0.000 2.242 335 Y HA -0.125 4.428 4.550 0.005 0.000 0.291 335 Y C 1.846 177.693 175.900 -0.088 0.000 1.137 335 Y CA 1.203 59.287 58.100 -0.026 0.000 1.181 335 Y CB -0.142 38.287 38.460 -0.052 0.000 0.989 335 Y HN 0.111 nan 8.280 nan 0.000 0.527 336 F N -0.861 119.228 119.950 0.232 0.000 2.802 336 F HA 0.030 4.560 4.527 0.004 0.000 0.300 336 F C 1.990 177.884 175.800 0.157 0.000 1.168 336 F CA 0.549 58.672 58.000 0.204 0.000 1.433 336 F CB -0.276 38.862 39.000 0.230 0.000 1.115 336 F HN -0.132 nan 8.300 nan 0.000 0.582 337 R N -0.024 120.607 120.500 0.219 0.000 2.236 337 R HA -0.006 4.337 4.340 0.004 0.000 0.208 337 R C 0.441 176.792 176.300 0.085 0.000 1.036 337 R CA 0.390 56.571 56.100 0.136 0.000 1.001 337 R CB -0.088 30.259 30.300 0.077 0.000 0.896 337 R HN 0.321 nan 8.270 nan 0.000 0.464 338 Q N 1.462 121.298 119.800 0.059 0.000 2.323 338 Q HA 0.180 4.523 4.340 0.004 0.000 0.257 338 Q C -2.341 173.686 176.000 0.045 0.000 1.022 338 Q CA -2.048 53.771 55.803 0.026 0.000 0.919 338 Q CB 1.162 29.908 28.738 0.012 0.000 1.220 338 Q HN -0.034 nan 8.270 nan 0.000 0.427 339 P HA -0.026 nan 4.420 nan 0.000 0.269 339 P C -0.811 176.474 177.300 -0.024 0.000 1.209 339 P CA -0.101 63.011 63.100 0.019 0.000 0.776 339 P CB 0.638 32.326 31.700 -0.020 0.000 0.876 340 V N 4.073 123.991 119.914 0.006 0.000 2.364 340 V HA 0.144 4.267 4.120 0.004 0.000 0.272 340 V C 0.267 176.280 176.094 -0.135 0.000 1.036 340 V CA -0.496 61.771 62.300 -0.055 0.000 0.880 340 V CB 1.374 33.205 31.823 0.015 0.000 0.991 340 V HN 0.224 nan 8.190 nan 0.000 0.460 341 V N 6.346 126.089 119.914 -0.285 0.000 2.334 341 V HA 0.589 4.712 4.120 0.004 0.000 0.267 341 V C -0.196 175.733 176.094 -0.275 0.000 1.040 341 V CA -0.096 62.039 62.300 -0.275 0.000 0.866 341 V CB 0.793 32.348 31.823 -0.446 0.000 1.019 341 V HN 1.145 nan 8.190 nan 0.000 0.468 342 D N 2.310 122.631 120.400 -0.131 0.000 2.769 342 D HA 0.210 4.853 4.640 0.004 0.000 0.309 342 D C -0.604 175.744 176.300 0.081 0.000 1.315 342 D CA -0.461 53.472 54.000 -0.111 0.000 0.780 342 D CB 1.815 42.590 40.800 -0.042 0.000 1.312 342 D HN 0.317 nan 8.370 nan 0.000 0.437 343 T N -1.186 113.442 114.554 0.123 0.000 2.923 343 T HA 0.819 5.171 4.350 0.004 0.000 0.281 343 T C -1.056 173.662 174.700 0.031 0.000 0.995 343 T CA -0.497 61.574 62.100 -0.049 0.000 0.985 343 T CB 0.277 69.112 68.868 -0.056 0.000 1.114 343 T HN 0.449 nan 8.240 nan 0.000 0.548 344 F N -0.565 119.368 119.950 -0.028 0.000 2.713 344 F HA 0.522 5.052 4.527 0.004 0.000 0.311 344 F C -0.914 174.844 175.800 -0.070 0.000 1.141 344 F CA -1.507 56.459 58.000 -0.056 0.000 0.939 344 F CB 0.424 39.355 39.000 -0.114 0.000 1.325 344 F HN 0.338 nan 8.300 nan 0.000 0.453 345 D N 2.068 122.594 120.400 0.209 0.000 2.417 345 D HA 0.060 4.703 4.640 0.004 0.000 0.250 345 D C 1.266 177.684 176.300 0.198 0.000 1.166 345 D CA 0.244 54.312 54.000 0.112 0.000 0.881 345 D CB 1.209 42.053 40.800 0.073 0.000 1.164 345 D HN 0.797 nan 8.370 nan 0.000 0.467 346 I N 4.240 124.856 120.570 0.076 0.000 2.623 346 I HA -0.259 3.914 4.170 0.004 0.000 0.261 346 I C 1.827 177.990 176.117 0.076 0.000 1.204 346 I CA 0.967 62.310 61.300 0.072 0.000 1.444 346 I CB 0.111 38.086 38.000 -0.042 0.000 1.094 346 I HN 0.372 nan 8.210 nan 0.000 0.451 347 R N 0.529 121.058 120.500 0.048 0.000 2.235 347 R HA -0.092 4.251 4.340 0.004 0.000 0.213 347 R C 2.201 178.493 176.300 -0.013 0.000 1.059 347 R CA 1.309 57.410 56.100 0.003 0.000 0.997 347 R CB -0.278 30.011 30.300 -0.018 0.000 0.884 347 R HN 0.563 nan 8.270 nan 0.000 0.462 348 I N -1.388 119.198 120.570 0.028 0.000 3.001 348 I HA -0.025 4.148 4.170 0.004 0.000 0.268 348 I C 0.193 176.328 176.117 0.030 0.000 1.267 348 I CA 0.587 61.895 61.300 0.014 0.000 1.472 348 I CB -0.076 37.912 38.000 -0.019 0.000 1.089 348 I HN -0.098 nan 8.210 nan 0.000 0.468 349 L N 1.816 123.069 121.223 0.049 0.000 2.367 349 L HA 0.172 4.514 4.340 0.004 0.000 0.275 349 L C 1.003 177.920 176.870 0.079 0.000 1.129 349 L CA -0.141 54.741 54.840 0.071 0.000 0.839 349 L CB 1.163 43.302 42.059 0.133 0.000 1.133 349 L HN 0.291 nan 8.230 nan 0.000 0.453 350 M N 2.625 122.242 119.600 0.027 0.000 2.313 350 M HA 0.348 4.830 4.480 0.004 0.000 0.273 350 M C 0.136 176.458 176.300 0.037 0.000 1.049 350 M CA 0.227 55.568 55.300 0.069 0.000 1.004 350 M CB 0.380 32.963 32.600 -0.028 0.000 1.461 350 M HN 0.679 nan 8.290 nan 0.000 0.514 351 A N 0.440 123.253 122.820 -0.011 0.000 2.610 351 A HA 0.516 4.839 4.320 0.004 0.000 0.291 351 A C -0.773 176.867 177.584 0.094 0.000 1.086 351 A CA -0.816 51.242 52.037 0.035 0.000 0.677 351 A CB 1.413 20.429 19.000 0.027 0.000 1.278 351 A HN 0.148 nan 8.150 nan 0.000 0.414 352 K N 0.991 121.493 120.400 0.171 0.000 2.448 352 K HA 0.280 4.603 4.320 0.004 0.000 0.278 352 K C 0.753 177.535 176.600 0.303 0.000 1.009 352 K CA 0.605 57.017 56.287 0.208 0.000 0.995 352 K CB 0.292 32.900 32.500 0.179 0.000 0.917 352 K HN 1.006 nan 8.250 nan 0.000 0.481 353 S N 2.229 118.105 115.700 0.294 0.000 2.563 353 S HA 0.067 4.540 4.470 0.004 0.000 0.284 353 S C 0.051 174.836 174.600 0.307 0.000 1.331 353 S CA -0.936 57.449 58.200 0.308 0.000 1.047 353 S CB 0.961 64.330 63.200 0.282 0.000 0.859 353 S HN 0.330 nan 8.310 nan 0.000 0.514 354 V N 3.278 123.353 119.914 0.269 0.000 2.539 354 V HA 0.471 4.594 4.120 0.004 0.000 0.292 354 V C 0.368 176.419 176.094 -0.071 0.000 1.045 354 V CA -0.676 61.652 62.300 0.048 0.000 0.945 354 V CB 1.587 33.339 31.823 -0.117 0.000 0.993 354 V HN 0.944 nan 8.190 nan 0.000 0.464 355 K N 3.420 123.740 120.400 -0.133 0.000 2.244 355 K HA 0.413 4.735 4.320 0.004 0.000 0.260 355 K C -1.857 174.695 176.600 -0.080 0.000 0.951 355 K CA -0.620 55.480 56.287 -0.312 0.000 0.826 355 K CB 1.456 33.725 32.500 -0.385 0.000 1.108 355 K HN 0.671 nan 8.250 nan 0.000 0.433 356 Y N 2.149 122.356 120.300 -0.154 0.000 2.335 356 Y HA 0.298 4.851 4.550 0.004 0.000 0.338 356 Y C -0.930 174.950 175.900 -0.034 0.000 0.977 356 Y CA -0.228 57.846 58.100 -0.043 0.000 1.114 356 Y CB 1.735 40.222 38.460 0.044 0.000 1.182 356 Y HN 0.449 nan 8.280 nan 0.000 0.463 357 T N 6.172 120.386 114.554 -0.567 0.000 2.797 357 T HA 0.500 4.852 4.350 0.004 0.000 0.279 357 T C -1.064 173.358 174.700 -0.463 0.000 0.991 357 T CA -0.593 61.278 62.100 -0.382 0.000 0.979 357 T CB 1.047 69.760 68.868 -0.257 0.000 0.943 357 T HN 0.395 nan 8.240 nan 0.000 0.444 358 V N 4.310 124.048 119.914 -0.293 0.000 2.370 358 V HA 0.403 4.526 4.120 0.004 0.000 0.283 358 V C 0.158 175.955 176.094 -0.495 0.000 1.023 358 V CA -1.053 61.094 62.300 -0.255 0.000 0.857 358 V CB 1.372 33.205 31.823 0.016 0.000 0.985 358 V HN 0.761 nan 8.190 nan 0.000 0.443 359 N N 3.949 122.460 118.700 -0.314 0.000 2.437 359 N HA 0.277 5.019 4.740 0.004 0.000 0.243 359 N C 0.423 175.839 175.510 -0.155 0.000 1.041 359 N CA -0.437 52.438 53.050 -0.291 0.000 0.940 359 N CB 0.730 39.122 38.487 -0.158 0.000 1.133 359 N HN 0.411 nan 8.380 nan 0.000 0.506 360 F N 2.460 122.412 119.950 0.002 0.000 2.293 360 F HA 0.020 4.550 4.527 0.005 0.000 0.300 360 F C 1.928 177.692 175.800 -0.059 0.000 1.086 360 F CA 0.369 58.366 58.000 -0.006 0.000 1.375 360 F CB -0.375 38.660 39.000 0.058 0.000 1.045 360 F HN 0.451 nan 8.300 nan 0.000 0.516 361 L N -0.548 120.733 121.223 0.096 0.000 2.191 361 L HA -0.150 4.192 4.340 0.004 0.000 0.212 361 L C 2.147 179.023 176.870 0.009 0.000 1.103 361 L CA 1.243 56.103 54.840 0.035 0.000 0.769 361 L CB -0.304 41.768 42.059 0.021 0.000 0.908 361 L HN 0.120 nan 8.230 nan 0.000 0.438 362 E N -0.399 119.806 120.200 0.008 0.000 2.364 362 E HA 0.209 4.562 4.350 0.004 0.000 0.203 362 E C 0.783 177.387 176.600 0.006 0.000 0.888 362 E CA 0.240 56.637 56.400 -0.005 0.000 0.989 362 E CB 0.408 30.095 29.700 -0.021 0.000 0.985 362 E HN 0.261 nan 8.360 nan 0.000 0.499 363 A N 1.949 124.789 122.820 0.034 0.000 2.483 363 A HA 0.173 4.495 4.320 0.004 0.000 0.238 363 A C -0.013 177.593 177.584 0.038 0.000 1.070 363 A CA 0.299 52.368 52.037 0.054 0.000 0.770 363 A CB 0.154 19.231 19.000 0.128 0.000 1.008 363 A HN -0.079 nan 8.150 nan 0.000 0.497 364 K N 1.181 121.592 120.400 0.018 0.000 2.164 364 K HA 0.290 4.613 4.320 0.004 0.000 0.258 364 K C 0.723 177.315 176.600 -0.015 0.000 0.951 364 K CA -0.594 55.689 56.287 -0.007 0.000 0.844 364 K CB 1.714 34.200 32.500 -0.024 0.000 1.099 364 K HN 0.809 nan 8.250 nan 0.000 0.435 365 E N 1.409 121.601 120.200 -0.013 0.000 2.149 365 E HA -0.318 4.035 4.350 0.004 0.000 0.215 365 E C 1.852 178.300 176.600 -0.254 0.000 1.055 365 E CA 2.081 58.459 56.400 -0.037 0.000 0.870 365 E CB -0.199 29.517 29.700 0.028 0.000 0.764 365 E HN 0.919 nan 8.360 nan 0.000 0.463 366 G N 0.688 109.303 108.800 -0.309 0.000 2.462 366 G HA2 -0.275 3.687 3.960 0.004 0.000 0.220 366 G HA3 -0.275 3.687 3.960 0.004 0.000 0.220 366 G C 0.978 175.659 174.900 -0.365 0.000 1.121 366 G CA 1.057 45.837 45.100 -0.534 0.000 0.758 366 G HN 0.216 nan 8.290 nan 0.000 0.559 367 D N 0.206 120.510 120.400 -0.160 0.000 2.310 367 D HA -0.022 4.621 4.640 0.004 0.000 0.212 367 D C 2.278 178.561 176.300 -0.027 0.000 0.965 367 D CA 0.410 54.382 54.000 -0.047 0.000 0.879 367 D CB 0.036 40.848 40.800 0.020 0.000 0.921 367 D HN 0.349 nan 8.370 nan 0.000 0.510 368 L N -0.609 120.573 121.223 -0.068 0.000 2.585 368 L HA 0.094 4.437 4.340 0.004 0.000 0.226 368 L C 1.705 178.660 176.870 0.142 0.000 1.113 368 L CA 0.130 54.997 54.840 0.045 0.000 0.876 368 L CB -0.193 41.962 42.059 0.161 0.000 1.072 368 L HN 0.111 nan 8.230 nan 0.000 0.468 369 H N -0.002 119.103 119.070 0.059 0.000 2.389 369 H HA -0.002 4.557 4.556 0.005 0.000 0.299 369 H C 1.154 176.502 175.328 0.033 0.000 1.081 369 H CA 0.518 56.576 56.048 0.017 0.000 1.345 369 H CB 0.410 30.170 29.762 -0.003 0.000 1.393 369 H HN 0.082 nan 8.280 nan 0.000 0.520 370 R N 1.063 121.647 120.500 0.140 0.000 2.539 370 R HA 0.311 4.654 4.340 0.004 0.000 0.295 370 R C -1.959 174.334 176.300 -0.011 0.000 1.138 370 R CA -0.408 55.733 56.100 0.068 0.000 0.936 370 R CB 0.742 31.075 30.300 0.055 0.000 1.182 370 R HN 0.053 nan 8.270 nan 0.000 0.459 371 I N 3.335 123.846 120.570 -0.098 0.000 2.355 371 I HA 0.263 4.435 4.170 0.004 0.000 0.288 371 I C -0.234 175.732 176.117 -0.250 0.000 0.999 371 I CA -0.460 60.688 61.300 -0.254 0.000 1.163 371 I CB 1.857 39.526 38.000 -0.552 0.000 1.316 371 I HN 0.530 nan 8.210 nan 0.000 0.454 372 E N 7.884 127.961 120.200 -0.205 0.000 2.129 372 E HA 0.501 4.854 4.350 0.004 0.000 0.268 372 E C -1.125 175.364 176.600 -0.185 0.000 0.900 372 E CA -0.530 55.786 56.400 -0.140 0.000 0.755 372 E CB 1.003 30.670 29.700 -0.056 0.000 1.117 372 E HN 0.560 nan 8.360 nan 0.000 0.410 373 I N 7.457 127.932 120.570 -0.158 0.000 2.460 373 I HA 0.306 4.478 4.170 0.004 0.000 0.277 373 I C -2.153 173.992 176.117 0.046 0.000 1.057 373 I CA -2.301 58.954 61.300 -0.075 0.000 1.179 373 I CB 0.968 38.918 38.000 -0.084 0.000 1.329 373 I HN 0.364 nan 8.210 nan 0.000 0.478 374 P HA 0.257 nan 4.420 nan 0.000 0.274 374 P C -0.963 176.297 177.300 -0.066 0.000 1.231 374 P CA 0.088 63.117 63.100 -0.119 0.000 0.790 374 P CB 0.669 32.303 31.700 -0.109 0.000 0.951 375 F N -1.435 118.419 119.950 -0.161 0.000 2.613 375 F HA 0.754 5.283 4.527 0.004 0.000 0.310 375 F C -0.926 174.639 175.800 -0.392 0.000 1.085 375 F CA -1.416 56.368 58.000 -0.359 0.000 0.945 375 F CB 2.093 40.777 39.000 -0.526 0.000 1.298 375 F HN 0.157 nan 8.300 nan 0.000 0.455 376 K N 2.996 123.234 120.400 -0.270 0.000 2.668 376 K HA 0.493 4.816 4.320 0.004 0.000 0.246 376 K C -2.299 174.118 176.600 -0.305 0.000 0.976 376 K CA -0.427 55.726 56.287 -0.224 0.000 0.902 376 K CB 0.944 33.345 32.500 -0.165 0.000 1.172 376 K HN 0.617 nan 8.250 nan 0.000 0.452 377 F N 3.113 123.092 119.950 0.049 0.000 2.408 377 F HA 0.302 4.831 4.527 0.004 0.000 0.344 377 F C 0.744 176.463 175.800 -0.136 0.000 1.112 377 F CA -0.541 57.461 58.000 0.004 0.000 1.096 377 F CB 0.930 39.935 39.000 0.008 0.000 1.129 377 F HN 0.316 nan 8.300 nan 0.000 0.486 378 H N 4.919 124.110 119.070 0.203 0.000 2.705 378 H HA 0.225 4.784 4.556 0.004 0.000 0.291 378 H C -0.043 175.330 175.328 0.074 0.000 1.085 378 H CA -0.582 55.528 56.048 0.102 0.000 1.357 378 H CB 0.856 30.653 29.762 0.059 0.000 1.419 378 H HN 0.319 nan 8.280 nan 0.000 0.462 379 M N 4.273 123.931 119.600 0.097 0.000 2.219 379 M HA -0.011 4.472 4.480 0.004 0.000 0.353 379 M C 1.213 177.500 176.300 -0.022 0.000 1.304 379 M CA 0.116 55.428 55.300 0.021 0.000 1.115 379 M CB 0.413 32.991 32.600 -0.037 0.000 1.664 379 M HN 0.578 nan 8.290 nan 0.000 0.459 380 L N 2.587 123.760 121.223 -0.082 0.000 2.513 380 L HA 0.114 4.457 4.340 0.004 0.000 0.222 380 L C 0.469 177.019 176.870 -0.534 0.000 1.096 380 L CA 0.381 55.061 54.840 -0.266 0.000 0.857 380 L CB -0.050 41.834 42.059 -0.292 0.000 1.026 380 L HN 0.578 nan 8.230 nan 0.000 0.469 381 H N -0.889 118.166 119.070 -0.025 0.000 2.717 381 H HA 0.376 4.935 4.556 0.004 0.000 0.366 381 H C -0.606 174.675 175.328 -0.079 0.000 1.132 381 H CA -0.729 55.298 56.048 -0.035 0.000 1.180 381 H CB 1.958 31.706 29.762 -0.024 0.000 1.678 381 H HN -0.144 nan 8.280 nan 0.000 0.537 382 S N 0.879 116.603 115.700 0.041 0.000 2.565 382 S HA 0.592 5.064 4.470 0.004 0.000 0.276 382 S C 0.778 175.348 174.600 -0.051 0.000 1.326 382 S CA 0.147 58.301 58.200 -0.075 0.000 1.045 382 S CB 1.394 64.586 63.200 -0.013 0.000 0.918 382 S HN 0.942 nan 8.310 nan 0.000 0.505 383 G N 1.030 109.709 108.800 -0.202 0.000 2.343 383 G HA2 0.254 4.216 3.960 0.004 0.000 0.289 383 G HA3 0.254 4.216 3.960 0.004 0.000 0.289 383 G C -1.794 173.028 174.900 -0.130 0.000 1.295 383 G CA -1.158 43.917 45.100 -0.042 0.000 0.869 383 G HN 0.604 nan 8.290 nan 0.000 0.522 384 L N 0.525 121.720 121.223 -0.047 0.000 2.331 384 L HA 0.477 4.820 4.340 0.004 0.000 0.278 384 L C 0.191 176.821 176.870 -0.401 0.000 1.106 384 L CA -0.778 53.927 54.840 -0.225 0.000 0.824 384 L CB 1.390 43.241 42.059 -0.347 0.000 1.142 384 L HN 0.258 nan 8.230 nan 0.000 0.443 385 V N 3.554 123.235 119.914 -0.388 0.000 2.334 385 V HA 0.086 4.208 4.120 0.004 0.000 0.267 385 V C 0.514 176.303 176.094 -0.510 0.000 1.040 385 V CA -0.273 61.794 62.300 -0.389 0.000 0.866 385 V CB 0.743 32.452 31.823 -0.191 0.000 1.019 385 V HN 0.699 nan 8.190 nan 0.000 0.468 386 H N 2.977 121.698 119.070 -0.582 0.000 2.548 386 H HA 0.440 4.998 4.556 0.004 0.000 0.268 386 H C 1.157 175.889 175.328 -0.993 0.000 0.975 386 H CA 0.920 56.594 56.048 -0.624 0.000 1.195 386 H CB 0.628 30.145 29.762 -0.408 0.000 1.397 386 H HN 0.841 nan 8.280 nan 0.000 0.572 387 G N -0.839 107.022 108.800 -1.564 0.000 2.344 387 G HA2 0.226 4.189 3.960 0.004 0.000 0.282 387 G HA3 0.226 4.189 3.960 0.004 0.000 0.282 387 G C -1.908 172.282 174.900 -1.183 0.000 1.281 387 G CA -1.025 43.031 45.100 -1.740 0.000 0.877 387 G HN 0.024 nan 8.290 nan 0.000 0.494 388 L N 0.688 121.640 121.223 -0.452 0.000 2.341 388 L HA 0.739 5.082 4.340 0.004 0.000 0.278 388 L C 0.644 177.602 176.870 0.146 0.000 1.005 388 L CA -0.947 53.765 54.840 -0.214 0.000 0.818 388 L CB 1.854 43.709 42.059 -0.340 0.000 1.259 388 L HN 0.891 nan 8.230 nan 0.000 0.418 389 A N 3.014 125.888 122.820 0.091 0.000 2.304 389 A HA 0.813 5.136 4.320 0.004 0.000 0.301 389 A C -1.095 176.468 177.584 -0.034 0.000 1.132 389 A CA -0.146 51.980 52.037 0.147 0.000 0.819 389 A CB 0.379 19.458 19.000 0.132 0.000 1.094 389 A HN 0.493 nan 8.150 nan 0.000 0.492 390 F N 0.471 120.605 119.950 0.307 0.000 2.540 390 F HA 0.658 5.188 4.527 0.005 0.000 0.317 390 F C -0.145 175.924 175.800 0.449 0.000 1.104 390 F CA -0.240 57.886 58.000 0.210 0.000 0.913 390 F CB 1.674 40.780 39.000 0.177 0.000 1.170 390 F HN 0.893 nan 8.300 nan 0.000 0.450 391 W N 2.585 124.114 121.300 0.382 0.000 3.098 391 W HA 0.845 5.507 4.660 0.004 0.000 0.367 391 W C -2.158 174.561 176.519 0.334 0.000 1.163 391 W CA -1.953 55.546 57.345 0.256 0.000 1.113 391 W CB 1.005 30.498 29.460 0.055 0.000 1.501 391 W HN 0.439 nan 8.180 nan 0.000 0.598 392 F N -0.094 120.055 119.950 0.332 0.000 2.619 392 F HA 0.664 5.194 4.527 0.005 0.000 0.308 392 F C -1.394 174.532 175.800 0.211 0.000 1.097 392 F CA -1.272 56.831 58.000 0.171 0.000 0.953 392 F CB 1.618 40.593 39.000 -0.041 0.000 1.287 392 F HN 0.250 nan 8.300 nan 0.000 0.446 393 D N 2.472 123.092 120.400 0.367 0.000 2.342 393 D HA 0.567 5.210 4.640 0.004 0.000 0.243 393 D C -0.735 175.788 176.300 0.373 0.000 1.019 393 D CA -0.361 53.843 54.000 0.340 0.000 0.864 393 D CB 2.647 43.720 40.800 0.455 0.000 1.315 393 D HN 0.692 nan 8.370 nan 0.000 0.468 394 V N -2.035 118.018 119.914 0.231 0.000 2.769 394 V HA 0.949 5.071 4.120 0.004 0.000 0.312 394 V C -0.626 175.232 176.094 -0.392 0.000 1.061 394 V CA -0.944 61.323 62.300 -0.054 0.000 0.931 394 V CB 1.574 33.326 31.823 -0.119 0.000 1.010 394 V HN 0.667 nan 8.190 nan 0.000 0.433 395 A N 3.409 125.754 122.820 -0.792 0.000 2.342 395 A HA 0.885 5.208 4.320 0.004 0.000 0.323 395 A C -1.074 175.922 177.584 -0.981 0.000 1.125 395 A CA -0.496 50.814 52.037 -1.212 0.000 0.785 395 A CB 1.000 18.871 19.000 -1.882 0.000 1.221 395 A HN 0.838 nan 8.150 nan 0.000 0.463 396 F N 2.554 122.082 119.950 -0.703 0.000 2.313 396 F HA 0.376 4.906 4.527 0.004 0.000 0.369 396 F C 0.177 175.594 175.800 -0.640 0.000 1.109 396 F CA -0.208 57.271 58.000 -0.867 0.000 1.132 396 F CB 0.943 39.240 39.000 -1.171 0.000 1.291 396 F HN 0.346 nan 8.300 nan 0.000 0.496 397 I N 3.728 124.162 120.570 -0.228 0.000 2.256 397 I HA 0.299 4.472 4.170 0.004 0.000 0.294 397 I C 0.857 177.098 176.117 0.207 0.000 1.127 397 I CA -0.110 61.164 61.300 -0.043 0.000 1.247 397 I CB -0.079 37.889 38.000 -0.054 0.000 1.460 397 I HN 0.641 nan 8.210 nan 0.000 0.511 398 G N 2.727 111.668 108.800 0.235 0.000 2.521 398 G HA2 0.292 4.255 3.960 0.004 0.000 0.323 398 G HA3 0.292 4.255 3.960 0.004 0.000 0.323 398 G C 0.567 175.570 174.900 0.171 0.000 1.211 398 G CA -0.427 44.909 45.100 0.393 0.000 0.979 398 G HN 0.461 nan 8.290 nan 0.000 0.490 399 S N -0.445 115.321 115.700 0.111 0.000 2.453 399 S HA -0.010 4.463 4.470 0.004 0.000 0.231 399 S C 1.957 176.573 174.600 0.027 0.000 1.005 399 S CA 0.518 58.743 58.200 0.042 0.000 0.949 399 S CB -0.128 63.071 63.200 -0.001 0.000 0.774 399 S HN 0.462 nan 8.310 nan 0.000 0.510 400 I N 0.517 121.105 120.570 0.031 0.000 2.810 400 I HA 0.219 4.392 4.170 0.004 0.000 0.262 400 I C 0.705 176.848 176.117 0.042 0.000 1.131 400 I CA 0.510 61.819 61.300 0.015 0.000 1.453 400 I CB 0.223 38.207 38.000 -0.028 0.000 1.161 400 I HN 0.323 nan 8.210 nan 0.000 0.444 401 M N -1.554 118.084 119.600 0.063 0.000 2.682 401 M HA 0.420 4.903 4.480 0.004 0.000 0.272 401 M C -1.266 175.063 176.300 0.048 0.000 1.232 401 M CA -0.668 54.667 55.300 0.058 0.000 0.849 401 M CB 2.088 34.720 32.600 0.054 0.000 1.695 401 M HN -0.386 nan 8.290 nan 0.000 0.481 402 T N 1.824 116.395 114.554 0.027 0.000 2.744 402 T HA 0.602 4.955 4.350 0.004 0.000 0.291 402 T C -0.678 173.992 174.700 -0.049 0.000 0.957 402 T CA -0.423 61.645 62.100 -0.053 0.000 1.002 402 T CB 1.168 70.006 68.868 -0.050 0.000 0.919 402 T HN 0.443 nan 8.240 nan 0.000 0.468 403 V N 4.104 123.946 119.914 -0.120 0.000 2.459 403 V HA 0.457 4.580 4.120 0.004 0.000 0.295 403 V C -0.903 175.149 176.094 -0.070 0.000 1.029 403 V CA -1.026 61.258 62.300 -0.026 0.000 0.874 403 V CB 1.505 33.292 31.823 -0.061 0.000 0.985 403 V HN 0.857 nan 8.190 nan 0.000 0.438 404 W N 5.022 126.365 121.300 0.072 0.000 2.433 404 W HA 0.664 5.326 4.660 0.004 0.000 0.315 404 W C -0.439 176.126 176.519 0.076 0.000 1.087 404 W CA -0.533 56.845 57.345 0.054 0.000 1.205 404 W CB 1.559 31.030 29.460 0.018 0.000 1.288 404 W HN 0.360 nan 8.180 nan 0.000 0.504 405 L N 3.939 125.343 121.223 0.301 0.000 2.280 405 L HA 0.610 4.953 4.340 0.004 0.000 0.287 405 L C -0.255 176.727 176.870 0.186 0.000 1.023 405 L CA -0.223 54.760 54.840 0.238 0.000 0.819 405 L CB 1.199 43.427 42.059 0.281 0.000 1.212 405 L HN 0.247 nan 8.230 nan 0.000 0.420 406 S N 1.948 117.712 115.700 0.108 0.000 2.472 406 S HA 0.601 5.074 4.470 0.004 0.000 0.303 406 S C 0.571 175.101 174.600 -0.117 0.000 1.099 406 S CA 0.088 58.293 58.200 0.007 0.000 1.077 406 S CB 1.141 64.337 63.200 -0.007 0.000 1.031 406 S HN 0.817 nan 8.310 nan 0.000 0.487 407 T N 1.483 115.883 114.554 -0.258 0.000 3.215 407 T HA 0.548 4.900 4.350 0.004 0.000 0.271 407 T C 0.537 175.078 174.700 -0.266 0.000 1.012 407 T CA -0.027 61.900 62.100 -0.288 0.000 0.899 407 T CB -0.073 68.466 68.868 -0.549 0.000 1.089 407 T HN 0.741 nan 8.240 nan 0.000 0.552 408 A N 3.219 125.827 122.820 -0.354 0.000 2.483 408 A HA 0.463 4.786 4.320 0.004 0.000 0.238 408 A C -0.732 176.395 177.584 -0.762 0.000 1.070 408 A CA -1.205 50.292 52.037 -0.900 0.000 0.770 408 A CB 0.253 18.823 19.000 -0.717 0.000 1.008 408 A HN 0.303 nan 8.150 nan 0.000 0.497 409 P HA -0.059 nan 4.420 nan 0.000 0.237 409 P C 1.002 177.999 177.300 -0.504 0.000 1.178 409 P CA 1.468 64.110 63.100 -0.763 0.000 0.766 409 P CB -0.252 30.844 31.700 -1.007 0.000 0.876 410 T N -4.401 109.871 114.554 -0.469 0.000 3.100 410 T HA 0.098 4.451 4.350 0.004 0.000 0.253 410 T C 0.673 175.236 174.700 -0.228 0.000 1.118 410 T CA 0.210 62.135 62.100 -0.293 0.000 1.058 410 T CB -0.071 68.645 68.868 -0.254 0.000 0.953 410 T HN -0.000 nan 8.240 nan 0.000 0.515 411 E N 1.972 122.019 120.200 -0.254 0.000 2.235 411 E HA 0.437 4.790 4.350 0.004 0.000 0.265 411 E C -2.698 173.810 176.600 -0.154 0.000 0.940 411 E CA -2.764 53.530 56.400 -0.177 0.000 0.819 411 E CB 0.831 30.430 29.700 -0.169 0.000 1.206 411 E HN 0.099 nan 8.360 nan 0.000 0.409 412 P HA -0.036 nan 4.420 nan 0.000 0.264 412 P C 0.075 177.313 177.300 -0.104 0.000 1.183 412 P CA -0.317 62.737 63.100 -0.077 0.000 0.763 412 P CB 0.303 31.985 31.700 -0.030 0.000 0.807 413 L N 3.731 124.878 121.223 -0.126 0.000 2.514 413 L HA 0.109 4.451 4.340 0.004 0.000 0.280 413 L C 0.896 177.651 176.870 -0.191 0.000 1.223 413 L CA 1.169 55.888 54.840 -0.202 0.000 0.864 413 L CB -0.149 41.776 42.059 -0.223 0.000 1.118 413 L HN 0.659 nan 8.230 nan 0.000 0.494 414 T N 0.508 114.917 114.554 -0.241 0.000 2.927 414 T HA 0.322 4.675 4.350 0.004 0.000 0.286 414 T C 1.073 175.525 174.700 -0.413 0.000 1.040 414 T CA 0.090 62.100 62.100 -0.151 0.000 1.010 414 T CB 0.860 69.805 68.868 0.128 0.000 1.177 414 T HN 0.726 nan 8.240 nan 0.000 0.546 415 H N -0.877 117.957 119.070 -0.395 0.000 2.559 415 H HA 0.006 4.564 4.556 0.004 0.000 0.273 415 H C 0.727 176.004 175.328 -0.085 0.000 1.000 415 H CA 0.349 56.169 56.048 -0.380 0.000 1.195 415 H CB -0.142 29.428 29.762 -0.321 0.000 1.368 415 H HN 0.633 nan 8.280 nan 0.000 0.592 416 W N 0.865 121.976 121.300 -0.316 0.000 2.770 416 W HA 0.039 4.701 4.660 0.004 0.000 0.256 416 W C 0.322 177.057 176.519 0.359 0.000 1.291 416 W CA 0.184 57.605 57.345 0.127 0.000 1.396 416 W CB -0.396 29.120 29.460 0.094 0.000 1.114 416 W HN 0.114 nan 8.180 nan 0.000 0.637 417 Y N -0.900 119.501 120.300 0.168 0.000 2.854 417 Y HA -0.402 4.150 4.550 0.004 0.000 0.466 417 Y C 0.792 176.719 175.900 0.045 0.000 1.170 417 Y CA 1.252 59.349 58.100 -0.006 0.000 2.593 417 Y CB -1.687 36.714 38.460 -0.098 0.000 1.203 417 Y HN -0.094 nan 8.280 nan 0.000 0.629 418 Q N -1.296 118.651 119.800 0.246 0.000 2.528 418 Q HA 0.779 5.121 4.340 0.004 0.000 0.289 418 Q C -1.601 174.588 176.000 0.315 0.000 1.091 418 Q CA -0.856 55.117 55.803 0.283 0.000 0.797 418 Q CB 2.842 31.693 28.738 0.188 0.000 1.466 418 Q HN 0.356 nan 8.270 nan 0.000 0.436 419 V N 0.880 121.032 119.914 0.397 0.000 2.540 419 V HA 0.640 4.762 4.120 0.004 0.000 0.302 419 V C -0.920 175.389 176.094 0.357 0.000 1.035 419 V CA -0.770 61.701 62.300 0.285 0.000 0.873 419 V CB 1.889 33.852 31.823 0.235 0.000 0.992 419 V HN 0.546 nan 8.190 nan 0.000 0.428 420 R N 2.435 123.057 120.500 0.202 0.000 2.534 420 R HA 0.634 4.977 4.340 0.004 0.000 0.301 420 R C -1.360 175.096 176.300 0.260 0.000 0.961 420 R CA -0.277 55.942 56.100 0.198 0.000 0.871 420 R CB 1.792 31.975 30.300 -0.195 0.000 1.170 420 R HN 0.710 nan 8.270 nan 0.000 0.446 421 C N 4.868 124.402 119.300 0.390 0.000 2.223 421 C HA 0.396 4.858 4.460 0.004 0.000 0.324 421 C C 0.195 175.327 174.990 0.237 0.000 1.196 421 C CA -0.878 58.323 59.018 0.305 0.000 1.628 421 C CB -0.600 27.350 27.740 0.351 0.000 2.229 421 C HN 0.681 nan 8.230 nan 0.000 0.486 422 L N 3.842 125.235 121.223 0.284 0.000 2.426 422 L HA 0.358 4.700 4.340 0.004 0.000 0.271 422 L C -0.038 177.036 176.870 0.339 0.000 1.169 422 L CA -0.040 54.981 54.840 0.302 0.000 0.836 422 L CB 0.255 42.636 42.059 0.537 0.000 1.112 422 L HN 0.446 nan 8.230 nan 0.000 0.465 423 F N 0.841 120.942 119.950 0.252 0.000 2.389 423 F HA 0.177 4.706 4.527 0.004 0.000 0.337 423 F C 1.426 177.290 175.800 0.108 0.000 1.112 423 F CA -0.672 57.411 58.000 0.138 0.000 1.192 423 F CB 0.506 39.494 39.000 -0.019 0.000 1.185 423 F HN 0.508 nan 8.300 nan 0.000 0.552 424 Q N 0.174 120.024 119.800 0.084 0.000 2.291 424 Q HA -0.047 4.296 4.340 0.004 0.000 0.205 424 Q C 0.276 176.160 176.000 -0.192 0.000 0.970 424 Q CA 0.989 56.524 55.803 -0.447 0.000 0.876 424 Q CB 0.123 28.671 28.738 -0.317 0.000 0.935 424 Q HN 0.462 nan 8.270 nan 0.000 0.455 425 S N 0.574 116.238 115.700 -0.060 0.000 2.619 425 S HA 0.354 4.827 4.470 0.004 0.000 0.280 425 S C -2.671 171.844 174.600 -0.141 0.000 1.150 425 S CA -1.803 56.321 58.200 -0.127 0.000 0.978 425 S CB 1.350 64.488 63.200 -0.102 0.000 1.041 425 S HN -0.114 nan 8.310 nan 0.000 0.485 426 P HA 0.252 nan 4.420 nan 0.000 0.272 426 P C -0.955 176.240 177.300 -0.176 0.000 1.230 426 P CA -0.410 62.511 63.100 -0.298 0.000 0.788 426 P CB 0.508 31.795 31.700 -0.688 0.000 0.949 427 L N 2.080 123.235 121.223 -0.114 0.000 2.295 427 L HA 0.386 4.729 4.340 0.004 0.000 0.285 427 L C 0.444 177.276 176.870 -0.064 0.000 1.035 427 L CA -0.988 53.802 54.840 -0.083 0.000 0.806 427 L CB 0.664 42.671 42.059 -0.086 0.000 1.214 427 L HN 0.305 nan 8.230 nan 0.000 0.426 428 F N 3.485 123.359 119.950 -0.127 0.000 2.427 428 F HA 0.598 5.128 4.527 0.004 0.000 0.352 428 F C 0.135 175.894 175.800 -0.069 0.000 1.100 428 F CA -0.428 57.510 58.000 -0.103 0.000 1.191 428 F CB 0.898 39.848 39.000 -0.083 0.000 1.128 428 F HN 0.474 nan 8.300 nan 0.000 0.533 429 A N 6.219 128.415 122.820 -1.040 0.000 2.475 429 A HA 0.659 4.982 4.320 0.004 0.000 0.301 429 A C -1.222 175.833 177.584 -0.882 0.000 1.059 429 A CA -1.000 50.597 52.037 -0.733 0.000 0.710 429 A CB 1.454 20.252 19.000 -0.337 0.000 1.288 429 A HN 0.595 nan 8.150 nan 0.000 0.408 430 K N 1.039 121.146 120.400 -0.489 0.000 2.098 430 K HA 0.631 4.953 4.320 0.004 0.000 0.258 430 K C 0.287 176.801 176.600 -0.143 0.000 0.973 430 K CA -0.346 55.783 56.287 -0.262 0.000 0.898 430 K CB 1.796 34.242 32.500 -0.091 0.000 1.057 430 K HN 0.951 nan 8.250 nan 0.000 0.447 431 A N 0.685 123.453 122.820 -0.087 0.000 2.580 431 A HA 0.298 4.621 4.320 0.004 0.000 0.244 431 A C 1.247 178.810 177.584 -0.035 0.000 1.045 431 A CA 1.429 53.430 52.037 -0.060 0.000 0.761 431 A CB -0.931 18.040 19.000 -0.049 0.000 0.962 431 A HN 0.947 nan 8.150 nan 0.000 0.512 432 G N 2.319 111.110 108.800 -0.015 0.000 2.232 432 G HA2 -0.191 3.771 3.960 0.004 0.000 0.226 432 G HA3 -0.191 3.771 3.960 0.004 0.000 0.226 432 G C 0.054 174.970 174.900 0.026 0.000 0.996 432 G CA 0.299 45.411 45.100 0.020 0.000 0.626 432 G HN 0.824 nan 8.290 nan 0.000 0.509 433 D N 1.444 121.835 120.400 -0.014 0.000 2.361 433 D HA 0.502 5.145 4.640 0.004 0.000 0.239 433 D C 1.004 177.284 176.300 -0.034 0.000 1.200 433 D CA 1.327 55.309 54.000 -0.030 0.000 0.915 433 D CB 0.910 41.669 40.800 -0.070 0.000 1.170 433 D HN 0.519 nan 8.370 nan 0.000 0.444 434 T N -1.246 113.269 114.554 -0.064 0.000 2.807 434 T HA 0.538 4.890 4.350 0.004 0.000 0.279 434 T C -0.458 174.221 174.700 -0.035 0.000 0.993 434 T CA -0.992 61.034 62.100 -0.123 0.000 0.970 434 T CB 1.046 69.768 68.868 -0.243 0.000 0.950 434 T HN 0.171 nan 8.240 nan 0.000 0.441 435 L N 2.940 124.199 121.223 0.059 0.000 2.280 435 L HA 0.678 5.021 4.340 0.004 0.000 0.287 435 L C -0.482 176.544 176.870 0.260 0.000 1.023 435 L CA 0.131 55.078 54.840 0.179 0.000 0.819 435 L CB 1.221 43.443 42.059 0.273 0.000 1.212 435 L HN 0.854 nan 8.230 nan 0.000 0.420 436 S N 2.890 118.659 115.700 0.114 0.000 2.532 436 S HA 1.011 5.484 4.470 0.004 0.000 0.301 436 S C -0.010 174.419 174.600 -0.285 0.000 1.083 436 S CA -0.078 58.068 58.200 -0.090 0.000 1.025 436 S CB 1.781 64.896 63.200 -0.141 0.000 1.056 436 S HN 1.069 nan 8.310 nan 0.000 0.494 437 G N 0.674 108.932 108.800 -0.903 0.000 2.356 437 G HA2 0.495 4.458 3.960 0.004 0.000 0.281 437 G HA3 0.495 4.458 3.960 0.004 0.000 0.281 437 G C -1.695 172.469 174.900 -1.227 0.000 1.246 437 G CA -0.523 44.010 45.100 -0.946 0.000 0.889 437 G HN 0.687 nan 8.290 nan 0.000 0.486 438 T N -0.646 113.505 114.554 -0.673 0.000 2.971 438 T HA 0.489 4.841 4.350 0.004 0.000 0.304 438 T C -1.143 173.636 174.700 0.131 0.000 1.038 438 T CA -0.191 61.745 62.100 -0.273 0.000 1.007 438 T CB 1.431 70.208 68.868 -0.152 0.000 1.055 438 T HN 1.179 nan 8.240 nan 0.000 0.451 439 C N 5.303 124.780 119.300 0.296 0.000 2.255 439 C HA 0.819 5.281 4.460 0.004 0.000 0.326 439 C C -0.435 174.623 174.990 0.112 0.000 1.258 439 C CA -0.716 58.489 59.018 0.311 0.000 1.676 439 C CB -1.464 26.557 27.740 0.468 0.000 2.314 439 C HN 0.839 nan 8.230 nan 0.000 0.509 440 L N 7.540 128.809 121.223 0.076 0.000 2.298 440 L HA 0.652 4.995 4.340 0.004 0.000 0.284 440 L C -0.838 176.034 176.870 0.004 0.000 1.013 440 L CA -0.132 54.713 54.840 0.009 0.000 0.824 440 L CB 1.185 43.255 42.059 0.017 0.000 1.221 440 L HN 0.679 nan 8.230 nan 0.000 0.418 441 L N 7.229 128.417 121.223 -0.059 0.000 2.276 441 L HA 0.518 4.861 4.340 0.004 0.000 0.286 441 L C -0.222 176.743 176.870 0.158 0.000 1.024 441 L CA -0.548 54.279 54.840 -0.023 0.000 0.826 441 L CB 1.066 42.908 42.059 -0.361 0.000 1.211 441 L HN 0.590 nan 8.230 nan 0.000 0.422 442 I N 0.717 121.423 120.570 0.226 0.000 2.362 442 I HA 0.740 4.913 4.170 0.004 0.000 0.289 442 I C 0.252 176.382 176.117 0.022 0.000 0.994 442 I CA -0.666 60.716 61.300 0.136 0.000 1.158 442 I CB 1.748 39.777 38.000 0.048 0.000 1.315 442 I HN 0.591 nan 8.210 nan 0.000 0.451 443 A N 5.352 128.056 122.820 -0.194 0.000 2.477 443 A HA 0.399 4.721 4.320 0.004 0.000 0.246 443 A C -0.030 177.350 177.584 -0.340 0.000 1.078 443 A CA -0.233 51.421 52.037 -0.638 0.000 0.770 443 A CB -0.044 18.641 19.000 -0.525 0.000 1.011 443 A HN 0.972 nan 8.150 nan 0.000 0.494 444 N N 1.199 119.699 118.700 -0.334 0.000 2.906 444 N HA 0.499 5.242 4.740 0.004 0.000 0.327 444 N C 0.007 175.412 175.510 -0.174 0.000 1.344 444 N CA -0.824 52.112 53.050 -0.188 0.000 0.823 444 N CB 0.503 38.920 38.487 -0.116 0.000 1.351 444 N HN 0.204 nan 8.380 nan 0.000 0.604 445 K N -0.442 119.887 120.400 -0.118 0.000 2.404 445 K HA 0.199 4.521 4.320 0.004 0.000 0.194 445 K C 0.212 176.763 176.600 -0.082 0.000 1.023 445 K CA 0.252 56.479 56.287 -0.099 0.000 1.094 445 K CB -0.010 32.445 32.500 -0.074 0.000 0.841 445 K HN 0.527 nan 8.250 nan 0.000 0.523 446 R N 0.888 121.343 120.500 -0.076 0.000 2.568 446 R HA 0.152 4.494 4.340 0.004 0.000 0.288 446 R C -0.375 175.881 176.300 -0.073 0.000 1.077 446 R CA -0.065 56.003 56.100 -0.054 0.000 1.102 446 R CB -0.040 30.244 30.300 -0.025 0.000 1.278 446 R HN 0.140 nan 8.270 nan 0.000 0.560 447 Q N -0.429 119.297 119.800 -0.124 0.000 2.468 447 Q HA -0.240 4.102 4.340 0.004 0.000 0.289 447 Q C -0.324 175.619 176.000 -0.095 0.000 1.299 447 Q CA 0.965 56.671 55.803 -0.163 0.000 0.838 447 Q CB -1.210 27.368 28.738 -0.267 0.000 1.195 447 Q HN 0.358 nan 8.270 nan 0.000 0.456 448 S N -2.012 113.619 115.700 -0.115 0.000 3.287 448 S HA 0.795 5.268 4.470 0.004 0.000 0.324 448 S C -2.013 172.462 174.600 -0.208 0.000 1.205 448 S CA -0.630 57.567 58.200 -0.005 0.000 1.020 448 S CB 1.122 64.373 63.200 0.084 0.000 1.398 448 S HN 0.253 nan 8.310 nan 0.000 0.679 449 Y N 1.124 121.439 120.300 0.025 0.000 2.470 449 Y HA 0.391 4.944 4.550 0.006 0.000 0.341 449 Y C -1.087 174.814 175.900 0.003 0.000 1.021 449 Y CA -0.905 57.198 58.100 0.006 0.000 1.025 449 Y CB 1.501 39.963 38.460 0.004 0.000 1.266 449 Y HN 0.484 nan 8.280 nan 0.000 0.448 450 D N 3.892 124.373 120.400 0.136 0.000 2.277 450 D HA 0.348 4.991 4.640 0.004 0.000 0.249 450 D C -0.439 175.931 176.300 0.116 0.000 1.134 450 D CA 0.184 54.242 54.000 0.098 0.000 0.863 450 D CB 1.388 42.220 40.800 0.054 0.000 1.143 450 D HN 0.373 nan 8.370 nan 0.000 0.458 451 I N 1.260 121.884 120.570 0.090 0.000 2.339 451 I HA 0.126 4.299 4.170 0.004 0.000 0.290 451 I C 0.398 176.572 176.117 0.095 0.000 0.994 451 I CA -0.474 60.867 61.300 0.069 0.000 1.191 451 I CB 1.501 39.517 38.000 0.027 0.000 1.343 451 I HN 0.121 nan 8.210 nan 0.000 0.458 452 S N 7.750 123.510 115.700 0.100 0.000 2.456 452 S HA 0.675 5.147 4.470 0.004 0.000 0.316 452 S C -0.733 173.969 174.600 0.170 0.000 1.089 452 S CA -0.519 57.751 58.200 0.117 0.000 1.101 452 S CB 0.512 63.760 63.200 0.080 0.000 0.995 452 S HN 0.461 nan 8.310 nan 0.000 0.468 453 I N 5.080 125.783 120.570 0.222 0.000 2.410 453 I HA 0.438 4.610 4.170 0.004 0.000 0.286 453 I C -0.970 175.293 176.117 0.243 0.000 1.009 453 I CA -0.867 60.626 61.300 0.321 0.000 1.111 453 I CB 2.002 40.280 38.000 0.464 0.000 1.262 453 I HN 0.322 nan 8.210 nan 0.000 0.443 454 V N 5.454 125.484 119.914 0.192 0.000 2.448 454 V HA 0.833 4.956 4.120 0.004 0.000 0.295 454 V C -0.012 176.140 176.094 0.098 0.000 1.025 454 V CA -0.426 61.915 62.300 0.070 0.000 0.859 454 V CB 1.555 33.376 31.823 -0.003 0.000 0.988 454 V HN 0.827 nan 8.190 nan 0.000 0.431 455 A N 4.371 127.210 122.820 0.033 0.000 2.475 455 A HA 0.874 5.196 4.320 0.004 0.000 0.301 455 A C -1.025 176.526 177.584 -0.055 0.000 1.059 455 A CA -0.603 51.499 52.037 0.109 0.000 0.710 455 A CB 2.205 21.360 19.000 0.259 0.000 1.288 455 A HN 0.715 nan 8.150 nan 0.000 0.408 456 Q N 1.031 120.825 119.800 -0.009 0.000 2.345 456 Q HA 0.548 4.891 4.340 0.004 0.000 0.275 456 Q C -1.763 174.228 176.000 -0.015 0.000 1.063 456 Q CA -0.642 55.132 55.803 -0.048 0.000 0.819 456 Q CB 2.514 31.215 28.738 -0.063 0.000 1.356 456 Q HN 0.584 nan 8.270 nan 0.000 0.418 457 V N 4.458 124.353 119.914 -0.032 0.000 2.389 457 V HA 0.026 4.149 4.120 0.004 0.000 0.264 457 V C 0.439 176.516 176.094 -0.029 0.000 1.049 457 V CA -0.060 62.224 62.300 -0.027 0.000 0.932 457 V CB 0.944 32.744 31.823 -0.038 0.000 1.011 457 V HN 0.826 nan 8.190 nan 0.000 0.475 458 D N 3.249 123.630 120.400 -0.031 0.000 2.182 458 D HA -0.175 4.468 4.640 0.004 0.000 0.201 458 D C 1.870 178.155 176.300 -0.024 0.000 0.986 458 D CA 1.330 55.310 54.000 -0.034 0.000 0.847 458 D CB 0.207 40.981 40.800 -0.043 0.000 0.942 458 D HN 0.616 nan 8.370 nan 0.000 0.467 459 Q N -0.692 119.097 119.800 -0.018 0.000 2.369 459 Q HA -0.014 4.329 4.340 0.004 0.000 0.206 459 Q C 1.810 177.811 176.000 0.001 0.000 0.963 459 Q CA 1.316 57.115 55.803 -0.007 0.000 0.894 459 Q CB 0.149 28.885 28.738 -0.003 0.000 0.965 459 Q HN 0.444 nan 8.270 nan 0.000 0.475 460 T N -6.755 107.800 114.554 0.000 0.000 2.986 460 T HA 0.355 4.708 4.350 0.004 0.000 0.264 460 T C 1.361 176.058 174.700 -0.005 0.000 0.964 460 T CA 0.228 62.332 62.100 0.008 0.000 0.895 460 T CB 0.668 69.554 68.868 0.030 0.000 1.163 460 T HN 0.229 nan 8.240 nan 0.000 0.517 461 G N 1.584 110.374 108.800 -0.017 0.000 2.153 461 G HA2 -0.276 3.687 3.960 0.004 0.000 0.252 461 G HA3 -0.276 3.687 3.960 0.004 0.000 0.252 461 G C 0.160 175.040 174.900 -0.033 0.000 0.994 461 G CA 0.390 45.474 45.100 -0.027 0.000 0.698 461 G HN 0.986 nan 8.290 nan 0.000 0.521 462 S N -0.147 115.535 115.700 -0.031 0.000 2.488 462 S HA 0.501 4.974 4.470 0.004 0.000 0.278 462 S C 0.273 174.826 174.600 -0.079 0.000 1.259 462 S CA 0.479 58.652 58.200 -0.044 0.000 1.061 462 S CB 0.727 63.912 63.200 -0.024 0.000 0.910 462 S HN 0.627 nan 8.310 nan 0.000 0.491 463 K N 2.900 123.240 120.400 -0.101 0.000 2.371 463 K HA 0.538 4.861 4.320 0.004 0.000 0.251 463 K C -1.298 175.184 176.600 -0.197 0.000 0.934 463 K CA -0.596 55.610 56.287 -0.135 0.000 0.798 463 K CB 1.695 34.138 32.500 -0.095 0.000 1.204 463 K HN 0.520 nan 8.250 nan 0.000 0.427 464 S N 1.699 117.216 115.700 -0.304 0.000 2.557 464 S HA 0.534 5.006 4.470 0.004 0.000 0.291 464 S C -1.573 172.858 174.600 -0.280 0.000 1.116 464 S CA -0.533 57.431 58.200 -0.393 0.000 0.992 464 S CB 1.517 64.191 63.200 -0.876 0.000 1.028 464 S HN 0.524 nan 8.310 nan 0.000 0.484 465 S N 4.397 120.021 115.700 -0.128 0.000 2.561 465 S HA 0.635 5.107 4.470 0.004 0.000 0.303 465 S C -1.058 173.574 174.600 0.055 0.000 1.110 465 S CA -0.915 57.272 58.200 -0.021 0.000 1.034 465 S CB 0.973 64.165 63.200 -0.012 0.000 1.010 465 S HN 0.798 nan 8.310 nan 0.000 0.482 466 N N 2.298 121.077 118.700 0.131 0.000 2.277 466 N HA 0.522 5.264 4.740 0.004 0.000 0.286 466 N C -1.776 173.836 175.510 0.171 0.000 1.140 466 N CA -0.625 52.539 53.050 0.191 0.000 0.799 466 N CB 2.074 40.753 38.487 0.321 0.000 1.596 466 N HN 0.319 nan 8.380 nan 0.000 0.473 467 L N 1.902 123.217 121.223 0.154 0.000 2.372 467 L HA 0.545 4.888 4.340 0.004 0.000 0.274 467 L C -1.089 175.857 176.870 0.125 0.000 0.988 467 L CA -0.548 54.365 54.840 0.122 0.000 0.833 467 L CB 1.457 43.569 42.059 0.088 0.000 1.236 467 L HN 0.279 nan 8.230 nan 0.000 0.410 468 L N 2.084 123.376 121.223 0.115 0.000 2.333 468 L HA 0.561 4.903 4.340 0.004 0.000 0.269 468 L C -0.470 176.444 176.870 0.074 0.000 1.010 468 L CA -0.389 54.513 54.840 0.102 0.000 0.818 468 L CB 1.857 43.982 42.059 0.110 0.000 1.306 468 L HN 0.366 nan 8.230 nan 0.000 0.430 469 D N 1.033 121.469 120.400 0.060 0.000 2.472 469 D HA 0.202 4.844 4.640 0.004 0.000 0.234 469 D C 0.609 176.939 176.300 0.050 0.000 1.088 469 D CA -0.396 53.633 54.000 0.050 0.000 0.882 469 D CB 1.059 41.877 40.800 0.030 0.000 1.037 469 D HN 0.368 nan 8.370 nan 0.000 0.520 470 L N 4.037 125.306 121.223 0.077 0.000 2.265 470 L HA -0.054 4.289 4.340 0.004 0.000 0.215 470 L C 1.910 178.849 176.870 0.114 0.000 1.117 470 L CA 1.649 56.546 54.840 0.095 0.000 0.782 470 L CB -0.432 41.717 42.059 0.149 0.000 0.914 470 L HN 0.301 nan 8.230 nan 0.000 0.441 471 K N 0.314 120.773 120.400 0.099 0.000 2.097 471 K HA -0.183 4.140 4.320 0.004 0.000 0.206 471 K C 0.883 177.528 176.600 0.076 0.000 1.049 471 K CA 1.446 57.790 56.287 0.096 0.000 0.933 471 K CB -0.242 32.295 32.500 0.062 0.000 0.717 471 K HN 0.427 nan 8.250 nan 0.000 0.442 472 N N 0.663 119.380 118.700 0.027 0.000 3.114 472 N HA 0.258 5.000 4.740 0.004 0.000 0.289 472 N C -2.817 172.634 175.510 -0.098 0.000 1.519 472 N CA -2.232 50.810 53.050 -0.012 0.000 1.026 472 N CB 0.845 39.327 38.487 -0.008 0.000 1.306 472 N HN -0.015 nan 8.380 nan 0.000 0.495 473 P HA 0.201 nan 4.420 nan 0.000 0.278 473 P C -1.098 175.915 177.300 -0.479 0.000 1.258 473 P CA -0.490 62.365 63.100 -0.408 0.000 0.811 473 P CB 0.515 31.823 31.700 -0.654 0.000 1.063 474 F N 2.052 121.730 119.950 -0.454 0.000 2.375 474 F HA 0.392 4.921 4.527 0.004 0.000 0.362 474 F C -0.811 174.767 175.800 -0.371 0.000 1.129 474 F CA -1.733 56.067 58.000 -0.332 0.000 1.154 474 F CB -0.609 38.304 39.000 -0.145 0.000 1.205 474 F HN 0.038 nan 8.300 nan 0.000 0.513 475 F N 6.536 126.350 119.950 -0.227 0.000 2.619 475 F HA 0.317 4.847 4.527 0.004 0.000 0.350 475 F C 1.033 176.428 175.800 -0.675 0.000 1.259 475 F CA -0.226 57.535 58.000 -0.398 0.000 1.204 475 F CB -0.326 38.576 39.000 -0.163 0.000 1.556 475 F HN 0.457 nan 8.300 nan 0.000 0.650 476 R N 1.408 121.352 120.500 -0.926 0.000 2.652 476 R HA 0.399 4.742 4.340 0.004 0.000 0.272 476 R C -1.284 174.888 176.300 -0.215 0.000 1.162 476 R CA -0.391 55.262 56.100 -0.745 0.000 1.199 476 R CB 0.494 30.368 30.300 -0.710 0.000 1.166 476 R HN 0.505 nan 8.270 nan 0.000 0.597 477 Y N -0.590 119.564 120.300 -0.245 0.000 2.661 477 Y HA -0.223 4.330 4.550 0.004 0.000 0.035 477 Y C -0.588 175.255 175.900 -0.095 0.000 1.936 477 Y CA 0.986 58.982 58.100 -0.174 0.000 1.323 477 Y CB -1.003 37.270 38.460 -0.312 0.000 1.986 477 Y HN 1.058 nan 8.280 nan 0.000 0.268 478 T N 0.000 113.990 114.554 -0.940 0.000 3.816 478 T HA 0.000 4.353 4.350 0.004 0.000 0.228 478 T CA 0.000 61.744 62.100 -0.593 0.000 1.349 478 T CB 0.000 68.627 68.868 -0.402 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658