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_B 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 0.000 174.699 174.700 -0.002 0.000 1.109 142 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 142 T CB 0.000 68.871 68.868 0.006 0.000 0.612 143 E N 0.468 120.663 120.200 -0.009 0.000 2.072 143 E HA -0.130 4.221 4.350 0.000 0.000 0.191 143 E C 1.365 177.971 176.600 0.009 0.000 0.985 143 E CA 1.331 57.722 56.400 -0.014 0.000 0.801 143 E CB 0.148 29.832 29.700 -0.025 0.000 0.750 143 E HN 0.682 nan 8.360 nan 0.000 0.452 144 E N 0.056 120.269 120.200 0.022 0.000 2.208 144 E HA -0.105 4.245 4.350 0.000 0.000 0.193 144 E C 2.054 178.690 176.600 0.059 0.000 0.988 144 E CA 0.647 57.075 56.400 0.046 0.000 0.828 144 E CB 0.016 29.741 29.700 0.041 0.000 0.763 144 E HN 0.083 nan 8.360 nan 0.000 0.478 145 S N 0.681 116.408 115.700 0.045 0.000 2.355 145 S HA -0.178 4.292 4.470 0.000 0.000 0.222 145 S C 2.182 176.819 174.600 0.061 0.000 1.031 145 S CA 1.691 59.922 58.200 0.051 0.000 0.993 145 S CB -0.173 63.049 63.200 0.036 0.000 0.859 145 S HN 0.204 nan 8.310 nan 0.000 0.453 146 S N 0.833 116.558 115.700 0.042 0.000 2.368 146 S HA -0.018 4.452 4.470 0.000 0.000 0.225 146 S C 2.088 176.724 174.600 0.060 0.000 1.030 146 S CA 1.524 59.746 58.200 0.037 0.000 0.999 146 S CB -0.861 62.337 63.200 -0.002 0.000 0.844 146 S HN 0.721 nan 8.310 nan 0.000 0.459 147 A N 0.598 123.454 122.820 0.060 0.000 1.930 147 A HA 0.046 4.367 4.320 0.000 0.000 0.217 147 A C 2.337 180.068 177.584 0.246 0.000 1.175 147 A CA 1.612 53.711 52.037 0.103 0.000 0.627 147 A CB -0.887 18.200 19.000 0.146 0.000 0.815 147 A HN 0.459 nan 8.150 nan 0.000 0.443 148 V N -0.131 119.909 119.914 0.209 0.000 2.270 148 V HA -0.297 3.823 4.120 0.000 0.000 0.245 148 V C 2.712 178.937 176.094 0.219 0.000 1.043 148 V CA 2.230 64.665 62.300 0.225 0.000 1.014 148 V CB -0.774 31.138 31.823 0.149 0.000 0.645 148 V HN 0.759 nan 8.190 nan 0.000 0.447 149 Q N -1.045 118.857 119.800 0.169 0.000 2.135 149 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 149 Q C 2.215 178.320 176.000 0.174 0.000 0.981 149 Q CA 2.467 58.367 55.803 0.160 0.000 0.856 149 Q CB -0.290 28.519 28.738 0.118 0.000 0.902 149 Q HN 0.781 nan 8.270 nan 0.000 0.425 150 Y N -0.244 120.056 120.300 -0.000 0.000 2.145 150 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 150 Y C 1.515 177.421 175.900 0.009 0.000 1.145 150 Y CA 1.876 59.916 58.100 -0.100 0.000 1.148 150 Y CB -0.322 37.960 38.460 -0.297 0.000 0.981 150 Y HN 0.113 nan 8.280 nan 0.000 0.507 151 F N 0.489 120.642 119.950 0.337 0.000 2.325 151 F HA -0.102 4.426 4.527 0.000 0.000 0.299 151 F C 2.414 178.301 175.800 0.146 0.000 1.090 151 F CA 1.181 59.330 58.000 0.247 0.000 1.392 151 F CB -0.783 38.364 39.000 0.245 0.000 1.053 151 F HN 0.120 nan 8.300 nan 0.000 0.521 152 Q N -0.702 119.262 119.800 0.274 0.000 2.084 152 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 152 Q C 2.184 178.292 176.000 0.181 0.000 0.978 152 Q CA 1.723 57.622 55.803 0.159 0.000 0.844 152 Q CB -0.489 28.356 28.738 0.179 0.000 0.898 152 Q HN 0.439 nan 8.270 nan 0.000 0.426 153 F N -0.105 119.864 119.950 0.031 0.000 2.091 153 F HA -0.286 4.241 4.527 0.000 0.000 0.299 153 F C 1.484 177.202 175.800 -0.138 0.000 1.103 153 F CA 1.545 59.502 58.000 -0.071 0.000 1.228 153 F CB -0.140 38.632 39.000 -0.379 0.000 0.984 153 F HN 0.070 nan 8.300 nan 0.000 0.477 154 Y N 0.045 120.424 120.300 0.131 0.000 2.561 154 Y HA 0.132 4.682 4.550 0.000 0.000 0.291 154 Y C 2.476 178.382 175.900 0.010 0.000 1.141 154 Y CA 0.656 58.775 58.100 0.032 0.000 1.303 154 Y CB -1.065 37.423 38.460 0.046 0.000 1.015 154 Y HN 0.123 nan 8.280 nan 0.000 0.547 155 G N -1.467 107.380 108.800 0.079 0.000 2.598 155 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 155 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 155 G C -0.107 174.692 174.900 -0.169 0.000 1.131 155 G CA -0.003 45.062 45.100 -0.059 0.000 0.785 155 G HN 0.216 nan 8.290 nan 0.000 0.539 156 Y N 0.308 120.575 120.300 -0.055 0.000 2.359 156 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 156 Y C 1.531 177.366 175.900 -0.109 0.000 1.058 156 Y CA -0.649 57.387 58.100 -0.106 0.000 1.244 156 Y CB 1.292 39.621 38.460 -0.219 0.000 1.187 156 Y HN -0.137 nan 8.280 nan 0.000 0.510 157 L N 1.471 122.721 121.223 0.046 0.000 2.042 157 L HA -0.280 4.060 4.340 0.000 0.000 0.210 157 L C 2.368 179.207 176.870 -0.052 0.000 1.076 157 L CA 1.735 56.549 54.840 -0.044 0.000 0.749 157 L CB -0.568 41.411 42.059 -0.133 0.000 0.893 157 L HN 0.778 nan 8.230 nan 0.000 0.432 158 S N -0.985 114.688 115.700 -0.045 0.000 2.402 158 S HA -0.245 4.225 4.470 0.000 0.000 0.233 158 S C 1.913 176.429 174.600 -0.141 0.000 1.030 158 S CA 1.044 59.187 58.200 -0.096 0.000 1.003 158 S CB -0.306 62.821 63.200 -0.121 0.000 0.813 158 S HN 0.439 nan 8.310 nan 0.000 0.477 159 Q N 0.548 120.237 119.800 -0.186 0.000 2.137 159 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 159 Q C 2.449 178.374 176.000 -0.126 0.000 0.960 159 Q CA 0.914 56.551 55.803 -0.277 0.000 0.847 159 Q CB -0.445 27.902 28.738 -0.652 0.000 0.915 159 Q HN 0.618 nan 8.270 nan 0.000 0.448 160 Q N 0.797 120.562 119.800 -0.058 0.000 2.084 160 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 160 Q C 1.997 177.954 176.000 -0.071 0.000 0.978 160 Q CA 1.356 57.145 55.803 -0.024 0.000 0.844 160 Q CB -0.225 28.511 28.738 -0.003 0.000 0.898 160 Q HN 0.527 nan 8.270 nan 0.000 0.426 161 Q N 0.724 120.475 119.800 -0.081 0.000 2.084 161 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 161 Q C 1.777 177.714 176.000 -0.105 0.000 0.978 161 Q CA 1.679 57.430 55.803 -0.086 0.000 0.844 161 Q CB -0.071 28.619 28.738 -0.080 0.000 0.898 161 Q HN 0.289 nan 8.270 nan 0.000 0.426 162 N N -0.302 118.325 118.700 -0.122 0.000 2.104 162 N HA -0.166 4.574 4.740 0.000 0.000 0.190 162 N C 1.730 177.084 175.510 -0.259 0.000 1.024 162 N CA 1.986 54.948 53.050 -0.145 0.000 0.853 162 N CB -0.084 38.333 38.487 -0.117 0.000 1.008 162 N HN 0.300 nan 8.380 nan 0.000 0.424 163 M N -0.700 118.720 119.600 -0.300 0.000 2.132 163 M HA -0.081 4.399 4.480 0.000 0.000 0.263 163 M C 2.110 178.227 176.300 -0.305 0.000 1.065 163 M CA 1.308 56.317 55.300 -0.486 0.000 1.122 163 M CB -0.209 32.200 32.600 -0.318 0.000 1.365 163 M HN 0.228 nan 8.290 nan 0.000 0.411 164 M N -0.382 119.118 119.600 -0.166 0.000 2.108 164 M HA -0.240 4.240 4.480 0.000 0.000 0.261 164 M C 1.999 178.274 176.300 -0.042 0.000 1.066 164 M CA 1.703 56.953 55.300 -0.083 0.000 1.107 164 M CB -0.495 32.068 32.600 -0.061 0.000 1.356 164 M HN 0.281 nan 8.290 nan 0.000 0.406 165 Q N -0.055 119.705 119.800 -0.067 0.000 2.436 165 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 165 Q C 0.181 176.173 176.000 -0.014 0.000 0.965 165 Q CA 0.235 56.020 55.803 -0.028 0.000 0.910 165 Q CB -0.230 28.480 28.738 -0.046 0.000 0.980 165 Q HN 0.340 nan 8.270 nan 0.000 0.491 166 D N 0.042 120.392 120.400 -0.083 0.000 2.357 166 D HA -0.115 4.525 4.640 0.000 0.000 0.265 166 D C 0.414 176.748 176.300 0.056 0.000 1.334 166 D CA 0.125 54.096 54.000 -0.049 0.000 0.984 166 D CB 0.165 40.865 40.800 -0.168 0.000 1.077 166 D HN 0.150 nan 8.370 nan 0.000 0.514 167 Y N 4.120 124.411 120.300 -0.014 0.000 2.242 167 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 167 Y C 1.860 177.786 175.900 0.044 0.000 1.137 167 Y CA 1.139 59.246 58.100 0.011 0.000 1.181 167 Y CB -0.126 38.331 38.460 -0.006 0.000 0.989 167 Y HN 0.271 nan 8.280 nan 0.000 0.527 168 V N 1.256 121.123 119.914 -0.079 0.000 2.287 168 V HA -0.345 3.775 4.120 0.000 0.000 0.248 168 V C 2.644 178.736 176.094 -0.004 0.000 1.053 168 V CA 2.433 64.676 62.300 -0.094 0.000 1.027 168 V CB -0.758 31.074 31.823 0.014 0.000 0.646 168 V HN 0.369 nan 8.190 nan 0.000 0.447 169 R N -0.141 120.436 120.500 0.128 0.000 2.061 169 R HA -0.154 4.186 4.340 0.000 0.000 0.230 169 R C 2.401 178.869 176.300 0.281 0.000 1.140 169 R CA 2.238 58.524 56.100 0.311 0.000 0.940 169 R CB -0.660 29.846 30.300 0.343 0.000 0.839 169 R HN 0.539 nan 8.270 nan 0.000 0.429 170 T N -0.277 114.366 114.554 0.147 0.000 2.746 170 T HA -0.078 4.272 4.350 0.000 0.000 0.267 170 T C 1.744 176.499 174.700 0.091 0.000 1.039 170 T CA 1.339 63.557 62.100 0.198 0.000 1.142 170 T CB -0.526 68.449 68.868 0.178 0.000 0.866 170 T HN 0.579 nan 8.240 nan 0.000 0.444 171 G N 1.007 109.687 108.800 -0.200 0.000 2.408 171 G HA2 -0.173 3.788 3.960 0.000 0.000 0.217 171 G HA3 -0.173 3.788 3.960 0.000 0.000 0.217 171 G C 1.690 176.424 174.900 -0.277 0.000 1.150 171 G CA 1.257 46.120 45.100 -0.395 0.000 0.776 171 G HN 0.452 nan 8.290 nan 0.000 0.542 172 T N -0.027 114.419 114.554 -0.179 0.000 2.821 172 T HA -0.072 4.278 4.350 0.000 0.000 0.267 172 T C 2.033 176.575 174.700 -0.264 0.000 1.046 172 T CA 0.866 62.872 62.100 -0.156 0.000 1.139 172 T CB -0.294 68.546 68.868 -0.047 0.000 0.871 172 T HN 0.321 nan 8.240 nan 0.000 0.454 173 Y N 1.474 121.655 120.300 -0.198 0.000 2.181 173 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 173 Y C 2.854 178.563 175.900 -0.318 0.000 1.146 173 Y CA 1.398 59.346 58.100 -0.254 0.000 1.164 173 Y CB -0.196 38.329 38.460 0.108 0.000 0.982 173 Y HN 0.204 nan 8.280 nan 0.000 0.515 174 Q N 0.259 119.852 119.800 -0.346 0.000 2.079 174 Q HA -0.246 4.094 4.340 0.000 0.000 0.200 174 Q C 2.462 178.197 176.000 -0.442 0.000 0.974 174 Q CA 1.586 56.889 55.803 -0.835 0.000 0.840 174 Q CB -0.119 27.839 28.738 -1.299 0.000 0.898 174 Q HN 0.405 nan 8.270 nan 0.000 0.430 175 R N -0.098 120.208 120.500 -0.323 0.000 2.070 175 R HA -0.176 4.164 4.340 0.000 0.000 0.233 175 R C 2.174 178.361 176.300 -0.189 0.000 1.137 175 R CA 1.438 57.410 56.100 -0.212 0.000 0.945 175 R CB -0.510 29.689 30.300 -0.168 0.000 0.845 175 R HN 0.294 nan 8.270 nan 0.000 0.430 176 A N 1.302 123.928 122.820 -0.323 0.000 1.896 176 A HA -0.233 4.087 4.320 0.000 0.000 0.220 176 A C 2.226 179.836 177.584 0.044 0.000 1.206 176 A CA 2.069 53.898 52.037 -0.347 0.000 0.647 176 A CB -0.698 17.599 19.000 -1.172 0.000 0.828 176 A HN 0.450 nan 8.150 nan 0.000 0.455 177 I N -0.798 119.758 120.570 -0.023 0.000 2.193 177 I HA -0.193 3.977 4.170 0.000 0.000 0.240 177 I C 2.426 178.491 176.117 -0.086 0.000 1.084 177 I CA 1.043 62.300 61.300 -0.071 0.000 1.365 177 I CB -0.311 37.506 38.000 -0.304 0.000 1.064 177 I HN 0.284 nan 8.210 nan 0.000 0.410 178 L N 0.014 121.180 121.223 -0.096 0.000 2.109 178 L HA -0.169 4.171 4.340 0.000 0.000 0.207 178 L C 2.541 179.488 176.870 0.129 0.000 1.086 178 L CA 1.068 55.901 54.840 -0.011 0.000 0.760 178 L CB -0.593 41.417 42.059 -0.082 0.000 0.910 178 L HN 0.333 nan 8.230 nan 0.000 0.437 179 Q N -0.200 119.651 119.800 0.086 0.000 2.369 179 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 179 Q C 0.567 176.642 176.000 0.123 0.000 0.963 179 Q CA 0.641 56.517 55.803 0.122 0.000 0.894 179 Q CB -0.076 28.696 28.738 0.058 0.000 0.965 179 Q HN 0.516 nan 8.270 nan 0.000 0.475 180 N N 1.208 120.015 118.700 0.178 0.000 2.546 180 N HA -0.004 4.736 4.740 0.000 0.000 0.286 180 N C 1.078 176.712 175.510 0.206 0.000 1.259 180 N CA -0.013 53.154 53.050 0.195 0.000 0.939 180 N CB 0.161 38.903 38.487 0.425 0.000 1.243 180 N HN 0.438 nan 8.380 nan 0.000 0.511 181 H N -0.367 118.820 119.070 0.195 0.000 2.422 181 H HA -0.104 4.452 4.556 0.000 0.000 0.298 181 H C 1.443 176.886 175.328 0.191 0.000 1.098 181 H CA 1.725 57.890 56.048 0.195 0.000 1.315 181 H CB -0.537 29.281 29.762 0.094 0.000 1.382 181 H HN 0.144 nan 8.280 nan 0.000 0.523 182 T N -0.623 113.793 114.554 -0.230 0.000 2.833 182 T HA -0.152 4.198 4.350 0.000 0.000 0.269 182 T C 1.381 176.058 174.700 -0.037 0.000 1.054 182 T CA 1.300 63.354 62.100 -0.076 0.000 1.135 182 T CB -0.271 68.520 68.868 -0.129 0.000 0.869 182 T HN 0.224 nan 8.240 nan 0.000 0.466 183 D N 0.325 120.685 120.400 -0.066 0.000 2.310 183 D HA 0.052 4.692 4.640 0.000 0.000 0.212 183 D C 1.074 177.076 176.300 -0.497 0.000 0.965 183 D CA 0.754 54.582 54.000 -0.287 0.000 0.879 183 D CB -0.194 40.342 40.800 -0.440 0.000 0.921 183 D HN 0.523 nan 8.370 nan 0.000 0.510 184 F N 0.106 120.022 119.950 -0.056 0.000 2.637 184 F HA 0.134 4.661 4.527 0.000 0.000 0.284 184 F C 1.200 177.001 175.800 0.003 0.000 1.105 184 F CA -0.421 57.562 58.000 -0.029 0.000 1.356 184 F CB 0.185 39.184 39.000 -0.002 0.000 1.096 184 F HN -0.373 nan 8.300 nan 0.000 0.616 185 K N 2.256 122.772 120.400 0.193 0.000 2.402 185 K HA -0.107 4.213 4.320 0.000 0.000 0.279 185 K C -0.278 176.366 176.600 0.074 0.000 1.082 185 K CA 0.746 57.117 56.287 0.139 0.000 1.080 185 K CB -0.233 32.359 32.500 0.153 0.000 0.899 185 K HN 0.325 nan 8.250 nan 0.000 0.469 186 D N 1.689 122.126 120.400 0.062 0.000 3.059 186 D HA -0.170 4.471 4.640 0.000 0.000 0.220 186 D C -0.341 175.970 176.300 0.018 0.000 1.169 186 D CA 1.182 55.202 54.000 0.034 0.000 0.902 186 D CB -0.256 40.560 40.800 0.027 0.000 1.116 186 D HN 0.521 nan 8.370 nan 0.000 0.417 187 K N -0.019 120.392 120.400 0.018 0.000 2.106 187 K HA 0.607 4.927 4.320 0.000 0.000 0.246 187 K C 0.567 177.165 176.600 -0.003 0.000 0.987 187 K CA -0.892 55.388 56.287 -0.013 0.000 0.904 187 K CB 1.025 33.481 32.500 -0.074 0.000 1.071 187 K HN -0.069 nan 8.250 nan 0.000 0.453 188 I N 0.943 121.512 120.570 -0.002 0.000 2.353 188 I HA 0.173 4.343 4.170 0.000 0.000 0.293 188 I C -0.269 175.868 176.117 0.033 0.000 0.992 188 I CA -0.492 60.820 61.300 0.020 0.000 1.268 188 I CB 1.416 39.465 38.000 0.082 0.000 1.387 188 I HN 0.099 nan 8.210 nan 0.000 0.478 189 V N 6.563 126.502 119.914 0.043 0.000 2.769 189 V HA 0.529 4.649 4.120 0.000 0.000 0.312 189 V C -0.742 175.429 176.094 0.130 0.000 1.061 189 V CA -0.853 61.498 62.300 0.084 0.000 0.931 189 V CB 2.126 34.033 31.823 0.140 0.000 1.010 189 V HN 0.477 nan 8.190 nan 0.000 0.433 190 L N 3.088 124.400 121.223 0.149 0.000 2.325 190 L HA 0.680 5.020 4.340 0.000 0.000 0.281 190 L C -0.801 176.168 176.870 0.165 0.000 1.004 190 L CA 0.003 54.936 54.840 0.155 0.000 0.823 190 L CB 1.550 43.688 42.059 0.131 0.000 1.236 190 L HN 0.701 nan 8.230 nan 0.000 0.415 191 D N 4.320 124.794 120.400 0.124 0.000 2.412 191 D HA 0.242 4.882 4.640 0.000 0.000 0.224 191 D C -0.965 175.393 176.300 0.097 0.000 1.093 191 D CA -0.152 53.913 54.000 0.109 0.000 0.850 191 D CB 1.334 42.155 40.800 0.036 0.000 1.046 191 D HN 0.332 nan 8.370 nan 0.000 0.507 192 V N 3.815 123.811 119.914 0.136 0.000 2.389 192 V HA 0.502 4.622 4.120 0.000 0.000 0.264 192 V C 1.176 177.316 176.094 0.076 0.000 1.049 192 V CA 0.168 62.551 62.300 0.138 0.000 0.932 192 V CB 0.653 32.618 31.823 0.238 0.000 1.011 192 V HN 0.869 nan 8.190 nan 0.000 0.475 193 G N 3.932 112.770 108.800 0.063 0.000 2.470 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.286 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.286 193 G C 0.680 175.570 174.900 -0.017 0.000 1.115 193 G CA 0.054 45.176 45.100 0.036 0.000 1.122 193 G HN 1.353 nan 8.290 nan 0.000 0.522 194 C N 0.214 119.505 119.300 -0.016 0.000 2.456 194 C HA 0.489 4.949 4.460 0.000 0.000 0.279 194 C C 2.714 177.673 174.990 -0.052 0.000 1.427 194 C CA 0.983 59.973 59.018 -0.047 0.000 1.778 194 C CB -1.220 26.485 27.740 -0.058 0.000 1.842 194 C HN 2.572 nan 8.230 nan 0.000 0.531 195 G N 1.667 110.450 108.800 -0.028 0.000 2.622 195 G HA2 -0.424 3.536 3.960 0.000 0.000 0.307 195 G HA3 -0.424 3.536 3.960 0.000 0.000 0.307 195 G C 1.296 176.208 174.900 0.019 0.000 1.226 195 G CA 2.181 47.279 45.100 -0.004 0.000 0.997 195 G HN 1.534 nan 8.290 nan 0.000 0.551 196 S N 0.541 116.252 115.700 0.019 0.000 2.469 196 S HA 0.278 4.748 4.470 0.000 0.000 0.238 196 S C 2.507 177.166 174.600 0.097 0.000 0.998 196 S CA 1.792 60.023 58.200 0.051 0.000 0.957 196 S CB -0.200 63.010 63.200 0.017 0.000 0.764 196 S HN 2.868 nan 8.310 nan 0.000 0.514 197 G N 0.532 109.345 108.800 0.023 0.000 2.176 197 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 197 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 197 G C 0.500 175.380 174.900 -0.034 0.000 0.986 197 G CA 0.196 45.266 45.100 -0.051 0.000 0.643 197 G HN 0.569 nan 8.290 nan 0.000 0.522 198 I N 1.106 121.663 120.570 -0.021 0.000 2.194 198 I HA -0.130 4.040 4.170 0.000 0.000 0.246 198 I C 2.564 178.274 176.117 -0.678 0.000 1.093 198 I CA 2.304 63.468 61.300 -0.226 0.000 1.355 198 I CB -0.159 37.650 38.000 -0.319 0.000 1.046 198 I HN 0.389 nan 8.210 nan 0.000 0.413 199 L N -0.849 120.084 121.223 -0.482 0.000 2.156 199 L HA -0.120 4.220 4.340 0.000 0.000 0.208 199 L C 2.450 179.216 176.870 -0.173 0.000 1.095 199 L CA 1.065 55.700 54.840 -0.342 0.000 0.770 199 L CB -0.830 41.167 42.059 -0.104 0.000 0.914 199 L HN 0.147 nan 8.230 nan 0.000 0.439 200 S N -0.026 115.544 115.700 -0.216 0.000 2.382 200 S HA -0.104 4.366 4.470 0.000 0.000 0.228 200 S C 1.781 176.220 174.600 -0.268 0.000 1.027 200 S CA 1.273 59.330 58.200 -0.238 0.000 0.991 200 S CB -0.278 62.716 63.200 -0.344 0.000 0.823 200 S HN 0.250 nan 8.310 nan 0.000 0.469 201 F N 0.833 120.676 119.950 -0.177 0.000 2.186 201 F HA -0.001 4.526 4.527 0.000 0.000 0.299 201 F C 1.871 177.691 175.800 0.034 0.000 1.090 201 F CA 0.616 58.553 58.000 -0.105 0.000 1.307 201 F CB -0.695 38.215 39.000 -0.150 0.000 1.019 201 F HN 0.160 nan 8.300 nan 0.000 0.489 202 F N 0.349 120.352 119.950 0.088 0.000 2.134 202 F HA -0.142 4.385 4.527 0.000 0.000 0.299 202 F C 2.556 178.261 175.800 -0.159 0.000 1.097 202 F CA 0.570 58.552 58.000 -0.030 0.000 1.264 202 F CB -1.763 37.209 39.000 -0.047 0.000 1.001 202 F HN -0.039 nan 8.300 nan 0.000 0.479 203 A N 0.166 122.980 122.820 -0.009 0.000 1.908 203 A HA -0.090 4.230 4.320 0.000 0.000 0.218 203 A C 2.498 180.079 177.584 -0.006 0.000 1.181 203 A CA 2.134 54.091 52.037 -0.134 0.000 0.627 203 A CB -1.269 17.757 19.000 0.044 0.000 0.818 203 A HN 0.308 nan 8.150 nan 0.000 0.445 204 A N -0.764 122.069 122.820 0.022 0.000 1.873 204 A HA -0.200 4.120 4.320 0.000 0.000 0.215 204 A C 2.107 179.727 177.584 0.060 0.000 1.186 204 A CA 1.654 53.713 52.037 0.038 0.000 0.616 204 A CB -0.629 18.391 19.000 0.033 0.000 0.823 204 A HN 0.643 nan 8.150 nan 0.000 0.442 205 Q N -0.538 119.315 119.800 0.088 0.000 2.096 205 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 205 Q C 2.153 178.171 176.000 0.029 0.000 0.982 205 Q CA 1.549 57.393 55.803 0.068 0.000 0.850 205 Q CB -0.421 28.374 28.738 0.094 0.000 0.901 205 Q HN 0.671 nan 8.270 nan 0.000 0.422 206 A N -0.107 122.718 122.820 0.008 0.000 2.239 206 A HA 0.220 4.540 4.320 0.000 0.000 0.209 206 A C 1.430 179.082 177.584 0.114 0.000 1.171 206 A CA 0.912 52.973 52.037 0.039 0.000 0.768 206 A CB -0.368 18.595 19.000 -0.063 0.000 0.790 206 A HN 0.508 nan 8.150 nan 0.000 0.478 207 G N -2.361 106.490 108.800 0.086 0.000 2.138 207 G HA2 0.169 4.129 3.960 0.000 0.000 0.193 207 G HA3 0.169 4.129 3.960 0.000 0.000 0.193 207 G C 0.332 175.289 174.900 0.096 0.000 0.998 207 G CA 0.092 45.243 45.100 0.085 0.000 0.668 207 G HN 1.536 nan 8.290 nan 0.000 0.516 208 A N -0.096 122.793 122.820 0.115 0.000 2.498 208 A HA 0.638 4.958 4.320 0.000 0.000 0.239 208 A C 1.367 178.971 177.584 0.035 0.000 1.068 208 A CA 1.246 53.346 52.037 0.105 0.000 0.766 208 A CB 0.236 19.320 19.000 0.139 0.000 1.003 208 A HN 0.667 nan 8.150 nan 0.000 0.497 209 R N 0.771 121.280 120.500 0.015 0.000 2.073 209 R HA 0.023 4.363 4.340 0.000 0.000 0.229 209 R C 0.245 176.509 176.300 -0.061 0.000 1.120 209 R CA 1.518 57.610 56.100 -0.014 0.000 0.967 209 R CB -0.001 30.294 30.300 -0.008 0.000 0.862 209 R HN 0.700 nan 8.270 nan 0.000 0.436 210 K N -0.113 120.226 120.400 -0.101 0.000 2.542 210 K HA 0.341 4.661 4.320 0.000 0.000 0.259 210 K C -1.733 174.685 176.600 -0.303 0.000 0.932 210 K CA -0.657 55.492 56.287 -0.231 0.000 0.820 210 K CB 2.012 34.330 32.500 -0.305 0.000 1.345 210 K HN -0.037 nan 8.250 nan 0.000 0.432 211 I N 3.115 123.454 120.570 -0.384 0.000 2.447 211 I HA 0.291 4.461 4.170 0.000 0.000 0.287 211 I C -1.213 174.649 176.117 -0.426 0.000 1.023 211 I CA -0.716 60.403 61.300 -0.301 0.000 1.083 211 I CB 1.191 39.092 38.000 -0.164 0.000 1.245 211 I HN 0.416 nan 8.210 nan 0.000 0.434 212 Y N 4.967 125.231 120.300 -0.061 0.000 2.404 212 Y HA 0.620 5.170 4.550 0.000 0.000 0.344 212 Y C 0.536 176.391 175.900 -0.075 0.000 0.970 212 Y CA -0.833 57.216 58.100 -0.084 0.000 1.180 212 Y CB 1.284 39.672 38.460 -0.119 0.000 1.138 212 Y HN 0.589 nan 8.280 nan 0.000 0.510 213 A N 4.303 127.139 122.820 0.026 0.000 2.322 213 A HA 0.624 4.944 4.320 0.000 0.000 0.327 213 A C -0.815 176.768 177.584 -0.002 0.000 1.394 213 A CA -0.614 51.410 52.037 -0.021 0.000 0.921 213 A CB -0.179 18.759 19.000 -0.103 0.000 1.153 213 A HN 0.540 nan 8.150 nan 0.000 0.523 214 V N 2.519 122.443 119.914 0.016 0.000 2.407 214 V HA 0.558 4.678 4.120 0.000 0.000 0.278 214 V C -0.078 176.020 176.094 0.006 0.000 1.037 214 V CA -0.223 62.082 62.300 0.010 0.000 0.900 214 V CB 1.220 33.056 31.823 0.022 0.000 0.983 214 V HN 0.953 nan 8.190 nan 0.000 0.459 215 E N 3.766 123.957 120.200 -0.015 0.000 2.304 215 E HA 0.702 5.052 4.350 0.000 0.000 0.277 215 E C 0.005 176.564 176.600 -0.070 0.000 0.898 215 E CA -0.015 56.376 56.400 -0.015 0.000 0.764 215 E CB 1.967 31.662 29.700 -0.009 0.000 1.216 215 E HN 0.537 nan 8.360 nan 0.000 0.419 216 A N 3.044 125.789 122.820 -0.125 0.000 2.063 216 A HA 0.206 4.526 4.320 0.000 0.000 0.211 216 A C 0.974 178.343 177.584 -0.359 0.000 1.177 216 A CA 0.754 52.562 52.037 -0.381 0.000 0.759 216 A CB -0.310 18.172 19.000 -0.863 0.000 0.857 216 A HN 0.651 nan 8.150 nan 0.000 0.468 217 S N -0.176 115.471 115.700 -0.088 0.000 2.617 217 S HA 0.187 4.657 4.470 0.000 0.000 0.259 217 S C 1.278 175.871 174.600 -0.013 0.000 1.301 217 S CA 0.549 58.786 58.200 0.062 0.000 0.984 217 S CB 0.397 63.748 63.200 0.251 0.000 0.954 217 S HN 0.672 nan 8.310 nan 0.000 0.572 218 T N -1.305 113.235 114.554 -0.023 0.000 3.025 218 T HA -0.140 4.210 4.350 0.000 0.000 0.270 218 T C 1.504 176.130 174.700 -0.124 0.000 1.126 218 T CA 1.182 63.227 62.100 -0.092 0.000 1.105 218 T CB -0.586 68.211 68.868 -0.119 0.000 0.884 218 T HN 0.500 nan 8.240 nan 0.000 0.522 219 M N 2.257 121.850 119.600 -0.012 0.000 2.260 219 M HA 0.095 4.575 4.480 0.000 0.000 0.261 219 M C 2.354 178.659 176.300 0.008 0.000 1.066 219 M CA 0.844 56.180 55.300 0.061 0.000 1.082 219 M CB -1.122 31.545 32.600 0.111 0.000 1.388 219 M HN 0.429 nan 8.290 nan 0.000 0.419 220 A N 0.182 122.982 122.820 -0.034 0.000 1.917 220 A HA -0.267 4.053 4.320 0.000 0.000 0.219 220 A C 2.006 179.557 177.584 -0.055 0.000 1.182 220 A CA 2.088 54.101 52.037 -0.041 0.000 0.633 220 A CB -0.876 18.091 19.000 -0.055 0.000 0.819 220 A HN 0.758 nan 8.150 nan 0.000 0.448 221 Q N -1.384 118.341 119.800 -0.124 0.000 2.172 221 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 221 Q C 1.671 177.614 176.000 -0.096 0.000 0.964 221 Q CA 1.368 57.088 55.803 -0.139 0.000 0.855 221 Q CB -0.657 27.959 28.738 -0.202 0.000 0.918 221 Q HN 0.787 nan 8.270 nan 0.000 0.444 222 H N 1.506 120.573 119.070 -0.006 0.000 2.357 222 H HA 0.100 4.656 4.556 0.000 0.000 0.301 222 H C 2.259 177.600 175.328 0.021 0.000 1.082 222 H CA 1.403 57.452 56.048 0.002 0.000 1.342 222 H CB -0.287 29.472 29.762 -0.004 0.000 1.389 222 H HN 0.437 nan 8.280 nan 0.000 0.511 223 A N 1.132 124.032 122.820 0.132 0.000 1.908 223 A HA -0.224 4.096 4.320 0.000 0.000 0.218 223 A C 2.407 180.039 177.584 0.080 0.000 1.181 223 A CA 2.025 54.121 52.037 0.098 0.000 0.627 223 A CB -0.323 18.697 19.000 0.034 0.000 0.818 223 A HN 0.379 nan 8.150 nan 0.000 0.445 224 E N -0.046 120.178 120.200 0.039 0.000 2.106 224 E HA -0.103 4.247 4.350 0.000 0.000 0.192 224 E C 1.752 178.383 176.600 0.052 0.000 0.984 224 E CA 1.412 57.827 56.400 0.025 0.000 0.806 224 E CB -0.486 29.213 29.700 -0.002 0.000 0.750 224 E HN 0.227 nan 8.360 nan 0.000 0.458 225 V N 0.772 120.726 119.914 0.067 0.000 2.287 225 V HA -0.273 3.847 4.120 0.000 0.000 0.248 225 V C 2.464 178.609 176.094 0.085 0.000 1.053 225 V CA 1.836 64.178 62.300 0.071 0.000 1.027 225 V CB -0.477 31.399 31.823 0.088 0.000 0.646 225 V HN 0.353 nan 8.190 nan 0.000 0.447 226 L N -0.661 120.637 121.223 0.125 0.000 2.083 226 L HA -0.150 4.190 4.340 0.000 0.000 0.209 226 L C 2.453 179.496 176.870 0.289 0.000 1.083 226 L CA 1.150 56.092 54.840 0.170 0.000 0.752 226 L CB -0.629 41.568 42.059 0.230 0.000 0.899 226 L HN 0.230 nan 8.230 nan 0.000 0.433 227 V N -0.091 119.987 119.914 0.272 0.000 2.343 227 V HA -0.278 3.842 4.120 0.000 0.000 0.247 227 V C 2.506 178.677 176.094 0.128 0.000 1.051 227 V CA 1.672 64.093 62.300 0.201 0.000 1.036 227 V CB -0.528 31.304 31.823 0.015 0.000 0.654 227 V HN 0.419 nan 8.190 nan 0.000 0.451 228 K N 0.924 121.372 120.400 0.081 0.000 2.002 228 K HA -0.165 4.155 4.320 0.000 0.000 0.209 228 K C 2.376 179.006 176.600 0.049 0.000 1.048 228 K CA 1.910 58.228 56.287 0.051 0.000 0.930 228 K CB -0.462 32.059 32.500 0.034 0.000 0.714 228 K HN 0.634 nan 8.250 nan 0.000 0.438 229 S N 0.895 116.624 115.700 0.048 0.000 2.474 229 S HA -0.040 4.430 4.470 0.000 0.000 0.235 229 S C 1.340 175.950 174.600 0.017 0.000 0.997 229 S CA 0.798 59.012 58.200 0.022 0.000 0.949 229 S CB -0.136 63.068 63.200 0.006 0.000 0.766 229 S HN 0.227 nan 8.310 nan 0.000 0.517 230 N N 1.813 120.542 118.700 0.048 0.000 2.280 230 N HA 0.146 4.886 4.740 0.000 0.000 0.192 230 N C -0.694 174.861 175.510 0.074 0.000 1.109 230 N CA 0.181 53.259 53.050 0.048 0.000 0.855 230 N CB -0.158 38.365 38.487 0.059 0.000 0.974 230 N HN 0.514 nan 8.380 nan 0.000 0.482 231 N N 0.223 118.961 118.700 0.063 0.000 2.758 231 N HA -0.168 4.572 4.740 0.000 0.000 0.248 231 N C -0.406 175.136 175.510 0.053 0.000 1.076 231 N CA 0.186 53.263 53.050 0.045 0.000 0.696 231 N CB -1.257 37.247 38.487 0.028 0.000 0.979 231 N HN 0.253 nan 8.380 nan 0.000 0.550 232 L N 0.002 121.268 121.223 0.072 0.000 3.110 232 L HA 0.176 4.516 4.340 0.000 0.000 0.266 232 L C 1.932 178.801 176.870 -0.001 0.000 1.257 232 L CA 0.162 55.031 54.840 0.049 0.000 1.038 232 L CB 0.220 42.339 42.059 0.100 0.000 1.395 232 L HN 0.410 nan 8.230 nan 0.000 0.566 233 T N -3.845 110.711 114.554 0.003 0.000 2.915 233 T HA -0.169 4.181 4.350 0.000 0.000 0.269 233 T C 1.475 176.158 174.700 -0.030 0.000 1.071 233 T CA 1.237 63.328 62.100 -0.015 0.000 1.132 233 T CB -0.200 68.666 68.868 -0.003 0.000 0.878 233 T HN 0.443 nan 8.240 nan 0.000 0.479 234 D N 1.070 121.456 120.400 -0.023 0.000 2.348 234 D HA -0.061 4.579 4.640 0.000 0.000 0.216 234 D C 1.938 178.206 176.300 -0.053 0.000 0.970 234 D CA 0.592 54.574 54.000 -0.029 0.000 0.889 234 D CB -0.196 40.594 40.800 -0.015 0.000 0.912 234 D HN 0.465 nan 8.370 nan 0.000 0.524 235 R N -0.756 119.703 120.500 -0.069 0.000 2.444 235 R HA 0.396 4.736 4.340 0.000 0.000 0.201 235 R C 0.371 176.574 176.300 -0.162 0.000 0.861 235 R CA -0.123 55.916 56.100 -0.100 0.000 1.034 235 R CB 1.043 31.304 30.300 -0.064 0.000 1.347 235 R HN 0.079 nan 8.270 nan 0.000 0.659 236 I N 2.025 122.498 120.570 -0.161 0.000 2.321 236 I HA 0.269 4.439 4.170 0.000 0.000 0.291 236 I C -0.650 175.362 176.117 -0.174 0.000 0.998 236 I CA -0.806 60.365 61.300 -0.216 0.000 1.227 236 I CB 2.077 39.893 38.000 -0.306 0.000 1.368 236 I HN -0.227 nan 8.210 nan 0.000 0.466 237 V N 7.433 127.238 119.914 -0.181 0.000 2.326 237 V HA 0.227 4.347 4.120 0.000 0.000 0.281 237 V C 0.194 176.268 176.094 -0.034 0.000 1.015 237 V CA -0.700 61.548 62.300 -0.086 0.000 0.823 237 V CB 1.589 33.386 31.823 -0.042 0.000 1.009 237 V HN 0.413 nan 8.190 nan 0.000 0.436 238 V N 6.402 126.292 119.914 -0.041 0.000 2.555 238 V HA 0.301 4.421 4.120 0.000 0.000 0.286 238 V C 0.201 176.292 176.094 -0.006 0.000 1.044 238 V CA 0.029 62.310 62.300 -0.032 0.000 1.026 238 V CB 1.129 32.926 31.823 -0.043 0.000 0.981 238 V HN 0.583 nan 8.190 nan 0.000 0.480 239 I N 6.899 127.467 120.570 -0.003 0.000 2.437 239 I HA 0.359 4.529 4.170 0.000 0.000 0.279 239 I C -2.632 173.468 176.117 -0.029 0.000 1.028 239 I CA -2.144 59.150 61.300 -0.009 0.000 1.142 239 I CB 1.610 39.604 38.000 -0.009 0.000 1.266 239 I HN 0.408 nan 8.210 nan 0.000 0.461 240 P HA 0.451 nan 4.420 nan 0.000 0.276 240 P C 0.227 177.487 177.300 -0.067 0.000 1.235 240 P CA 0.318 63.384 63.100 -0.057 0.000 0.772 240 P CB 1.086 32.751 31.700 -0.058 0.000 0.871 241 G N 1.669 110.412 108.800 -0.096 0.000 2.351 241 G HA2 -0.001 3.959 3.960 0.000 0.000 0.353 241 G HA3 -0.001 3.959 3.960 0.000 0.000 0.353 241 G C -1.524 173.304 174.900 -0.120 0.000 1.358 241 G CA -0.996 44.037 45.100 -0.112 0.000 0.995 241 G HN 0.368 nan 8.290 nan 0.000 0.611 242 K N 0.191 120.517 120.400 -0.125 0.000 2.350 242 K HA 0.311 4.631 4.320 0.000 0.000 0.279 242 K C 1.398 178.001 176.600 0.005 0.000 1.027 242 K CA -0.158 56.083 56.287 -0.076 0.000 0.969 242 K CB 2.215 34.674 32.500 -0.069 0.000 0.954 242 K HN 0.459 nan 8.250 nan 0.000 0.474 243 V N 3.327 123.275 119.914 0.057 0.000 2.568 243 V HA -0.254 3.866 4.120 0.000 0.000 0.253 243 V C 1.321 177.521 176.094 0.178 0.000 1.072 243 V CA 2.003 64.383 62.300 0.132 0.000 1.084 243 V CB -0.323 31.610 31.823 0.184 0.000 0.676 243 V HN 0.723 nan 8.190 nan 0.000 0.469 244 E N -0.162 120.053 120.200 0.025 0.000 2.268 244 E HA -0.137 4.213 4.350 0.000 0.000 0.195 244 E C 1.999 178.635 176.600 0.060 0.000 0.995 244 E CA 1.293 57.633 56.400 -0.100 0.000 0.836 244 E CB 0.010 29.499 29.700 -0.350 0.000 0.763 244 E HN 0.750 nan 8.360 nan 0.000 0.491 245 E N -0.518 119.714 120.200 0.054 0.000 2.508 245 E HA 0.070 4.420 4.350 0.000 0.000 0.217 245 E C 0.415 177.047 176.600 0.054 0.000 0.896 245 E CA 0.063 56.489 56.400 0.043 0.000 1.118 245 E CB 0.930 30.632 29.700 0.003 0.000 1.133 245 E HN 0.118 nan 8.360 nan 0.000 0.526 246 V N 0.441 120.394 119.914 0.065 0.000 3.441 246 V HA 0.380 4.500 4.120 0.000 0.000 0.300 246 V C 0.101 176.250 176.094 0.092 0.000 1.091 246 V CA -0.492 61.833 62.300 0.042 0.000 1.099 246 V CB 1.516 33.338 31.823 -0.001 0.000 1.138 246 V HN 0.097 nan 8.190 nan 0.000 0.471 247 S N 2.545 118.268 115.700 0.038 0.000 2.733 247 S HA 0.612 5.082 4.470 0.000 0.000 0.294 247 S C -0.839 173.714 174.600 -0.079 0.000 1.149 247 S CA -0.816 57.430 58.200 0.077 0.000 1.034 247 S CB 0.705 63.951 63.200 0.077 0.000 1.015 247 S HN 0.834 nan 8.310 nan 0.000 0.486 248 L N 4.038 125.117 121.223 -0.241 0.000 2.395 248 L HA 0.372 4.712 4.340 0.000 0.000 0.269 248 L C -1.228 175.436 176.870 -0.344 0.000 1.133 248 L CA -2.051 52.462 54.840 -0.546 0.000 0.812 248 L CB 0.583 42.008 42.059 -1.058 0.000 1.125 248 L HN 0.516 nan 8.230 nan 0.000 0.452 249 P HA -0.087 nan 4.420 nan 0.000 0.225 249 P C -0.609 176.634 177.300 -0.094 0.000 1.148 249 P CA 0.908 63.906 63.100 -0.169 0.000 0.779 249 P CB 0.231 31.885 31.700 -0.077 0.000 0.780 250 E N -3.439 116.674 120.200 -0.145 0.000 2.409 250 E HA 0.256 4.606 4.350 0.000 0.000 0.280 250 E C -1.112 175.496 176.600 0.013 0.000 1.079 250 E CA -1.090 55.300 56.400 -0.017 0.000 0.840 250 E CB 0.377 30.106 29.700 0.048 0.000 1.309 250 E HN -0.286 nan 8.360 nan 0.000 0.447 251 Q N 0.643 120.486 119.800 0.072 0.000 2.394 251 Q HA 0.370 4.710 4.340 0.000 0.000 0.248 251 Q C 0.219 176.272 176.000 0.088 0.000 0.992 251 Q CA -0.292 55.572 55.803 0.102 0.000 0.888 251 Q CB 1.603 30.383 28.738 0.071 0.000 1.257 251 Q HN 0.521 nan 8.270 nan 0.000 0.462 252 V N -1.817 118.153 119.914 0.093 0.000 2.919 252 V HA 0.378 4.498 4.120 0.000 0.000 0.316 252 V C 0.261 176.374 176.094 0.032 0.000 1.077 252 V CA -0.709 61.640 62.300 0.081 0.000 0.977 252 V CB 1.967 33.855 31.823 0.109 0.000 1.039 252 V HN 0.637 nan 8.190 nan 0.000 0.441 253 D N 1.311 121.706 120.400 -0.008 0.000 2.249 253 D HA 0.235 4.875 4.640 0.000 0.000 0.205 253 D C 0.268 176.503 176.300 -0.107 0.000 0.962 253 D CA 1.674 55.637 54.000 -0.062 0.000 0.860 253 D CB 1.098 41.840 40.800 -0.097 0.000 0.955 253 D HN 0.626 nan 8.370 nan 0.000 0.505 254 I N 0.214 120.720 120.570 -0.106 0.000 2.775 254 I HA 0.261 4.431 4.170 0.000 0.000 0.295 254 I C -1.752 174.374 176.117 0.015 0.000 1.287 254 I CA -0.694 60.526 61.300 -0.135 0.000 1.029 254 I CB 2.426 40.157 38.000 -0.449 0.000 1.282 254 I HN -0.324 nan 8.210 nan 0.000 0.426 255 I N 7.753 128.387 120.570 0.108 0.000 2.404 255 I HA 0.484 4.654 4.170 0.000 0.000 0.293 255 I C -0.349 176.006 176.117 0.397 0.000 0.992 255 I CA -0.767 60.677 61.300 0.240 0.000 1.149 255 I CB 1.676 39.819 38.000 0.237 0.000 1.315 255 I HN 0.427 nan 8.210 nan 0.000 0.446 256 I N 2.438 123.252 120.570 0.408 0.000 2.603 256 I HA 0.850 5.020 4.170 0.000 0.000 0.300 256 I C -0.506 175.806 176.117 0.326 0.000 1.017 256 I CA -0.237 61.354 61.300 0.486 0.000 1.098 256 I CB 2.137 40.444 38.000 0.511 0.000 1.279 256 I HN 0.587 nan 8.210 nan 0.000 0.437 257 S N 2.656 118.487 115.700 0.218 0.000 2.595 257 S HA 0.299 4.770 4.470 0.000 0.000 0.270 257 S C -1.544 173.043 174.600 -0.021 0.000 1.145 257 S CA -0.557 57.612 58.200 -0.052 0.000 0.825 257 S CB 1.956 64.921 63.200 -0.392 0.000 1.107 257 S HN 0.843 nan 8.310 nan 0.000 0.461 258 E N 2.666 122.812 120.200 -0.090 0.000 2.683 258 E HA 0.350 4.700 4.350 0.000 0.000 0.224 258 E C -2.271 174.332 176.600 0.006 0.000 1.046 258 E CA -1.788 54.622 56.400 0.017 0.000 0.811 258 E CB 1.334 30.968 29.700 -0.110 0.000 1.296 258 E HN 0.477 nan 8.360 nan 0.000 0.421 259 P HA 0.194 nan 4.420 nan 0.000 0.268 259 P C 0.012 177.304 177.300 -0.013 0.000 1.329 259 P CA -0.228 62.822 63.100 -0.083 0.000 0.899 259 P CB 0.072 31.624 31.700 -0.247 0.000 1.378 260 M N 0.388 120.006 119.600 0.031 0.000 2.180 260 M HA 0.481 4.961 4.480 0.000 0.000 0.358 260 M C 1.041 177.424 176.300 0.137 0.000 1.233 260 M CA 0.072 55.287 55.300 -0.142 0.000 1.114 260 M CB 1.098 33.406 32.600 -0.488 0.000 1.594 260 M HN -0.122 nan 8.290 nan 0.000 0.467 261 G N 0.953 109.755 108.800 0.002 0.000 2.753 261 G HA2 0.563 4.523 3.960 0.000 0.000 0.285 261 G HA3 0.563 4.523 3.960 0.000 0.000 0.285 261 G C -1.271 173.699 174.900 0.118 0.000 1.344 261 G CA -0.694 44.514 45.100 0.181 0.000 1.050 261 G HN 0.519 nan 8.290 nan 0.000 0.532 262 Y N -0.239 120.312 120.300 0.420 0.000 2.805 262 Y HA 0.066 4.616 4.550 0.000 0.000 0.337 262 Y C 1.731 177.742 175.900 0.185 0.000 1.252 262 Y CA 0.690 59.025 58.100 0.392 0.000 1.515 262 Y CB 0.217 38.893 38.460 0.360 0.000 1.305 262 Y HN 0.487 nan 8.280 nan 0.000 0.600 263 M N 2.308 122.163 119.600 0.424 0.000 2.612 263 M HA -0.394 4.086 4.480 0.000 0.000 0.194 263 M C 0.952 177.174 176.300 -0.131 0.000 0.530 263 M CA 0.977 56.409 55.300 0.220 0.000 0.548 263 M CB -0.892 31.750 32.600 0.071 0.000 2.013 263 M HN 0.867 nan 8.290 nan 0.000 0.711 264 L N -2.669 118.210 121.223 -0.573 0.000 3.159 264 L HA -0.372 3.968 4.340 0.000 0.000 0.370 264 L C 0.771 177.247 176.870 -0.657 0.000 1.458 264 L CA 2.983 57.128 54.840 -1.159 0.000 3.093 264 L CB -1.422 39.921 42.059 -1.192 0.000 1.152 264 L HN 0.405 nan 8.230 nan 0.000 0.779 265 F N 0.050 119.910 119.950 -0.150 0.000 2.664 265 F HA 0.291 4.818 4.527 0.000 0.000 0.296 265 F C 1.354 177.241 175.800 0.146 0.000 1.125 265 F CA 0.300 58.260 58.000 -0.065 0.000 1.444 265 F CB -0.559 38.198 39.000 -0.405 0.000 1.114 265 F HN 0.286 nan 8.300 nan 0.000 0.576 266 N N 1.482 120.351 118.700 0.282 0.000 2.412 266 N HA -0.043 4.697 4.740 0.000 0.000 0.254 266 N C 0.525 176.197 175.510 0.271 0.000 1.232 266 N CA 1.020 54.263 53.050 0.321 0.000 0.880 266 N CB 0.166 38.852 38.487 0.332 0.000 1.076 266 N HN 0.389 nan 8.380 nan 0.000 0.458 267 E N 0.690 121.033 120.200 0.238 0.000 4.209 267 E HA -0.257 4.093 4.350 0.000 0.000 0.398 267 E C -0.284 176.334 176.600 0.030 0.000 0.551 267 E CA 0.596 57.090 56.400 0.156 0.000 1.443 267 E CB -0.701 29.197 29.700 0.330 0.000 1.896 267 E HN 0.727 nan 8.360 nan 0.000 0.371 268 R N -0.860 119.736 120.500 0.160 0.000 3.863 268 R HA -0.239 4.101 4.340 0.000 0.000 0.313 268 R C 1.118 177.477 176.300 0.098 0.000 1.202 268 R CA 1.421 57.611 56.100 0.150 0.000 0.852 268 R CB -1.939 28.359 30.300 -0.004 0.000 1.292 268 R HN 0.487 nan 8.270 nan 0.000 0.519 269 M N 0.302 119.963 119.600 0.101 0.000 2.394 269 M HA -0.042 4.438 4.480 0.000 0.000 0.264 269 M C 1.883 178.260 176.300 0.129 0.000 1.073 269 M CA 1.250 56.609 55.300 0.098 0.000 1.111 269 M CB 0.110 32.783 32.600 0.122 0.000 1.401 269 M HN 0.303 nan 8.290 nan 0.000 0.448 270 L N -0.086 121.225 121.223 0.146 0.000 2.129 270 L HA -0.246 4.094 4.340 0.000 0.000 0.212 270 L C 2.017 179.014 176.870 0.212 0.000 1.087 270 L CA 1.515 56.456 54.840 0.168 0.000 0.757 270 L CB -0.839 41.366 42.059 0.242 0.000 0.896 270 L HN 0.388 nan 8.230 nan 0.000 0.434 271 E N -0.410 119.911 120.200 0.202 0.000 2.106 271 E HA -0.140 4.211 4.350 0.000 0.000 0.192 271 E C 2.341 179.053 176.600 0.185 0.000 0.984 271 E CA 1.233 57.742 56.400 0.182 0.000 0.806 271 E CB 0.022 29.826 29.700 0.172 0.000 0.750 271 E HN 0.353 nan 8.360 nan 0.000 0.458 272 S N 0.277 116.079 115.700 0.171 0.000 2.383 272 S HA -0.159 4.311 4.470 0.000 0.000 0.227 272 S C 1.669 176.426 174.600 0.261 0.000 1.026 272 S CA 0.774 59.084 58.200 0.184 0.000 0.981 272 S CB -0.291 63.002 63.200 0.155 0.000 0.818 272 S HN 0.339 nan 8.310 nan 0.000 0.472 273 Y N 2.426 122.773 120.300 0.078 0.000 2.145 273 Y HA -0.048 4.502 4.550 0.000 0.000 0.286 273 Y C 1.809 177.749 175.900 0.066 0.000 1.145 273 Y CA 1.065 59.190 58.100 0.042 0.000 1.148 273 Y CB -0.637 37.775 38.460 -0.081 0.000 0.981 273 Y HN 0.160 nan 8.280 nan 0.000 0.507 274 L N -1.162 120.080 121.223 0.032 0.000 2.093 274 L HA -0.203 4.137 4.340 0.000 0.000 0.208 274 L C 2.452 179.335 176.870 0.021 0.000 1.085 274 L CA 1.632 56.449 54.840 -0.038 0.000 0.755 274 L CB -0.864 41.221 42.059 0.042 0.000 0.904 274 L HN 0.252 nan 8.230 nan 0.000 0.435 275 H N 0.530 119.613 119.070 0.022 0.000 2.390 275 H HA -0.198 4.358 4.556 0.000 0.000 0.298 275 H C 2.134 177.470 175.328 0.014 0.000 1.106 275 H CA 1.650 57.712 56.048 0.022 0.000 1.297 275 H CB 0.150 29.945 29.762 0.055 0.000 1.375 275 H HN 0.313 nan 8.280 nan 0.000 0.509 276 A N 0.411 123.335 122.820 0.174 0.000 2.172 276 A HA -0.120 4.200 4.320 0.000 0.000 0.216 276 A C 2.074 179.706 177.584 0.080 0.000 1.154 276 A CA 1.275 53.430 52.037 0.197 0.000 0.701 276 A CB -0.319 18.834 19.000 0.255 0.000 0.789 276 A HN 0.498 nan 8.150 nan 0.000 0.465 277 K N 0.414 120.789 120.400 -0.041 0.000 2.442 277 K HA -0.149 4.171 4.320 0.000 0.000 0.198 277 K C 1.824 178.361 176.600 -0.105 0.000 1.044 277 K CA 1.324 57.571 56.287 -0.067 0.000 0.948 277 K CB -0.089 32.353 32.500 -0.096 0.000 0.762 277 K HN 0.766 nan 8.250 nan 0.000 0.472 278 K N -0.111 120.161 120.400 -0.213 0.000 2.360 278 K HA -0.186 4.134 4.320 0.000 0.000 0.201 278 K C 0.692 177.086 176.600 -0.344 0.000 1.046 278 K CA 1.423 57.516 56.287 -0.324 0.000 0.940 278 K CB -0.123 32.079 32.500 -0.496 0.000 0.748 278 K HN 0.162 nan 8.250 nan 0.000 0.465 279 Y N 0.669 120.937 120.300 -0.054 0.000 2.457 279 Y HA 0.245 4.795 4.550 0.000 0.000 0.263 279 Y C 0.290 176.174 175.900 -0.026 0.000 1.164 279 Y CA -0.793 57.285 58.100 -0.037 0.000 1.274 279 Y CB 0.391 38.837 38.460 -0.023 0.000 1.097 279 Y HN 0.020 nan 8.280 nan 0.000 0.523 280 L N 1.355 122.625 121.223 0.079 0.000 2.289 280 L HA 0.331 4.671 4.340 0.000 0.000 0.285 280 L C -0.001 176.879 176.870 0.016 0.000 1.049 280 L CA -0.807 54.061 54.840 0.046 0.000 0.804 280 L CB 0.599 42.666 42.059 0.014 0.000 1.195 280 L HN -0.075 nan 8.230 nan 0.000 0.428 281 K N 5.732 126.142 120.400 0.017 0.000 2.440 281 K HA 0.057 4.377 4.320 0.000 0.000 0.270 281 K C -1.599 174.995 176.600 -0.010 0.000 0.980 281 K CA -0.850 55.438 56.287 0.002 0.000 0.953 281 K CB 0.077 32.577 32.500 0.000 0.000 0.925 281 K HN 0.477 nan 8.250 nan 0.000 0.497 282 P HA -0.196 nan 4.420 nan 0.000 0.216 282 P C 0.843 178.132 177.300 -0.017 0.000 1.150 282 P CA 1.348 64.437 63.100 -0.017 0.000 0.843 282 P CB 0.114 31.804 31.700 -0.016 0.000 0.787 283 S N -1.629 114.060 115.700 -0.018 0.000 2.607 283 S HA 0.138 4.608 4.470 0.000 0.000 0.224 283 S C 1.270 175.853 174.600 -0.029 0.000 0.969 283 S CA 0.032 58.219 58.200 -0.021 0.000 0.927 283 S CB -1.246 61.941 63.200 -0.022 0.000 0.772 283 S HN 0.162 nan 8.310 nan 0.000 0.533 284 G N 1.342 110.126 108.800 -0.027 0.000 2.634 284 G HA2 0.401 4.361 3.960 0.000 0.000 0.255 284 G HA3 0.401 4.361 3.960 0.000 0.000 0.255 284 G C -0.340 174.541 174.900 -0.032 0.000 1.205 284 G CA -0.479 44.599 45.100 -0.037 0.000 0.884 284 G HN 0.348 nan 8.290 nan 0.000 0.549 285 N N -1.120 117.550 118.700 -0.050 0.000 2.381 285 N HA 0.593 5.333 4.740 0.000 0.000 0.294 285 N C -0.760 174.783 175.510 0.055 0.000 1.216 285 N CA -0.633 52.414 53.050 -0.005 0.000 0.803 285 N CB 1.716 40.170 38.487 -0.056 0.000 1.372 285 N HN 0.321 nan 8.380 nan 0.000 0.500 286 M N 1.590 121.307 119.600 0.195 0.000 2.326 286 M HA 0.411 4.891 4.480 0.000 0.000 0.306 286 M C -1.452 175.244 176.300 0.661 0.000 1.054 286 M CA -0.611 54.888 55.300 0.331 0.000 0.922 286 M CB 1.995 34.712 32.600 0.195 0.000 1.632 286 M HN 0.315 nan 8.290 nan 0.000 0.436 287 F N 4.583 124.777 119.950 0.407 0.000 2.430 287 F HA 0.478 5.005 4.527 0.000 0.000 0.362 287 F C -2.127 173.972 175.800 0.499 0.000 1.103 287 F CA -2.609 55.699 58.000 0.513 0.000 1.045 287 F CB 1.213 40.606 39.000 0.656 0.000 1.276 287 F HN 0.219 nan 8.300 nan 0.000 0.444 288 P HA 0.185 nan 4.420 nan 0.000 0.274 288 P C 0.215 177.620 177.300 0.175 0.000 1.231 288 P CA -0.089 62.760 63.100 -0.417 0.000 0.790 288 P CB 1.619 32.960 31.700 -0.598 0.000 0.951 289 T N 1.080 115.611 114.554 -0.038 0.000 2.939 289 T HA 0.159 4.509 4.350 0.000 0.000 0.254 289 T C 1.105 175.801 174.700 -0.007 0.000 1.041 289 T CA 0.785 62.945 62.100 0.101 0.000 1.142 289 T CB -0.328 68.534 68.868 -0.010 0.000 0.874 289 T HN 0.558 nan 8.240 nan 0.000 0.452 290 I N -1.846 118.574 120.570 -0.251 0.000 3.074 290 I HA 0.851 5.021 4.170 0.000 0.000 0.310 290 I C -0.947 174.878 176.117 -0.486 0.000 1.153 290 I CA -1.528 59.437 61.300 -0.559 0.000 0.993 290 I CB 2.344 40.123 38.000 -0.369 0.000 1.237 290 I HN 0.058 nan 8.210 nan 0.000 0.443 291 G N 1.805 110.241 108.800 -0.608 0.000 2.643 291 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 291 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 291 G C -1.930 172.916 174.900 -0.090 0.000 1.387 291 G CA -0.354 44.644 45.100 -0.171 0.000 0.982 291 G HN 0.609 nan 8.290 nan 0.000 0.501 292 D N 1.232 121.693 120.400 0.101 0.000 2.344 292 D HA 0.410 5.050 4.640 0.000 0.000 0.239 292 D C -0.129 176.273 176.300 0.171 0.000 1.064 292 D CA -0.173 53.896 54.000 0.115 0.000 0.829 292 D CB 2.319 43.263 40.800 0.239 0.000 1.129 292 D HN 0.154 nan 8.370 nan 0.000 0.506 293 V N 3.740 123.718 119.914 0.107 0.000 2.407 293 V HA 0.234 4.354 4.120 0.000 0.000 0.278 293 V C 0.362 176.409 176.094 -0.078 0.000 1.037 293 V CA -0.587 61.794 62.300 0.135 0.000 0.900 293 V CB 1.002 32.966 31.823 0.234 0.000 0.983 293 V HN 0.469 nan 8.190 nan 0.000 0.459 294 H N 4.327 123.233 119.070 -0.273 0.000 2.502 294 H HA 0.707 5.263 4.556 0.000 0.000 0.338 294 H C -0.990 173.893 175.328 -0.741 0.000 1.155 294 H CA -0.720 54.959 56.048 -0.615 0.000 1.237 294 H CB 2.626 31.681 29.762 -1.178 0.000 1.534 294 H HN 0.444 nan 8.280 nan 0.000 0.523 295 L N 1.633 122.553 121.223 -0.505 0.000 2.505 295 L HA 0.620 4.960 4.340 0.000 0.000 0.266 295 L C -1.627 175.095 176.870 -0.247 0.000 0.954 295 L CA -0.380 54.154 54.840 -0.510 0.000 0.852 295 L CB 1.492 43.388 42.059 -0.273 0.000 1.282 295 L HN 0.772 nan 8.230 nan 0.000 0.403 296 A N 5.617 128.196 122.820 -0.401 0.000 2.549 296 A HA 0.958 5.278 4.320 0.000 0.000 0.297 296 A C -3.091 174.127 177.584 -0.609 0.000 1.061 296 A CA -1.222 50.535 52.037 -0.468 0.000 0.690 296 A CB 1.960 20.965 19.000 0.007 0.000 1.287 296 A HN 0.468 nan 8.150 nan 0.000 0.402 297 P HA 0.512 nan 4.420 nan 0.000 0.279 297 P C -0.986 176.145 177.300 -0.283 0.000 1.239 297 P CA 0.134 62.867 63.100 -0.611 0.000 0.789 297 P CB 0.468 31.777 31.700 -0.653 0.000 0.933 298 F N -0.845 118.904 119.950 -0.335 0.000 2.598 298 F HA 0.786 5.313 4.527 0.000 0.000 0.327 298 F C -0.542 175.168 175.800 -0.150 0.000 1.057 298 F CA -1.205 56.642 58.000 -0.255 0.000 0.957 298 F CB 1.408 40.191 39.000 -0.361 0.000 1.278 298 F HN 0.206 nan 8.300 nan 0.000 0.484 299 T N 1.247 115.857 114.554 0.093 0.000 2.792 299 T HA 0.415 4.765 4.350 0.000 0.000 0.280 299 T C -1.748 173.160 174.700 0.347 0.000 0.990 299 T CA -0.256 61.951 62.100 0.177 0.000 0.960 299 T CB 0.458 69.376 68.868 0.084 0.000 0.939 299 T HN 0.800 nan 8.240 nan 0.000 0.439 300 D N 3.503 124.144 120.400 0.401 0.000 2.584 300 D HA 0.100 4.740 4.640 0.000 0.000 0.238 300 D C 0.740 176.897 176.300 -0.239 0.000 1.302 300 D CA -0.335 53.747 54.000 0.137 0.000 0.884 300 D CB 1.141 42.077 40.800 0.226 0.000 1.456 300 D HN 0.778 nan 8.370 nan 0.000 0.528 301 E N 1.875 121.923 120.200 -0.253 0.000 2.106 301 E HA -0.220 4.130 4.350 0.000 0.000 0.192 301 E C 1.354 177.920 176.600 -0.058 0.000 0.984 301 E CA 0.862 57.094 56.400 -0.279 0.000 0.806 301 E CB 0.293 29.987 29.700 -0.010 0.000 0.750 301 E HN 0.550 nan 8.360 nan 0.000 0.458 302 Q N 0.384 120.179 119.800 -0.008 0.000 2.030 302 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 302 Q C 2.460 178.482 176.000 0.037 0.000 0.986 302 Q CA 1.611 57.430 55.803 0.026 0.000 0.843 302 Q CB -0.189 28.567 28.738 0.030 0.000 0.904 302 Q HN 0.369 nan 8.270 nan 0.000 0.420 303 L N 0.294 121.542 121.223 0.042 0.000 1.989 303 L HA -0.223 4.117 4.340 0.000 0.000 0.211 303 L C 2.282 179.207 176.870 0.092 0.000 1.071 303 L CA 2.187 57.071 54.840 0.073 0.000 0.749 303 L CB -1.154 40.957 42.059 0.086 0.000 0.890 303 L HN 0.415 nan 8.230 nan 0.000 0.431 304 Y N -0.845 119.429 120.300 -0.043 0.000 2.097 304 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 304 Y C 2.436 178.408 175.900 0.121 0.000 1.152 304 Y CA 2.277 60.396 58.100 0.032 0.000 1.136 304 Y CB -0.251 38.141 38.460 -0.114 0.000 0.975 304 Y HN 0.183 nan 8.280 nan 0.000 0.498 305 M N 0.457 120.084 119.600 0.044 0.000 2.159 305 M HA -0.202 4.278 4.480 0.000 0.000 0.263 305 M C 2.228 178.538 176.300 0.016 0.000 1.063 305 M CA 1.794 57.118 55.300 0.039 0.000 1.110 305 M CB -1.292 31.367 32.600 0.099 0.000 1.374 305 M HN 0.500 nan 8.290 nan 0.000 0.411 306 E N -0.291 119.908 120.200 -0.002 0.000 2.077 306 E HA -0.224 4.126 4.350 0.000 0.000 0.193 306 E C 1.920 178.447 176.600 -0.123 0.000 0.989 306 E CA 1.075 57.453 56.400 -0.035 0.000 0.800 306 E CB 0.223 29.929 29.700 0.010 0.000 0.746 306 E HN 0.413 nan 8.360 nan 0.000 0.452 307 Q N -0.303 119.404 119.800 -0.156 0.000 2.123 307 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 307 Q C 1.967 177.861 176.000 -0.176 0.000 0.966 307 Q CA 0.791 56.407 55.803 -0.312 0.000 0.845 307 Q CB -0.454 27.957 28.738 -0.545 0.000 0.907 307 Q HN 0.324 nan 8.270 nan 0.000 0.439 308 F N 1.735 121.564 119.950 -0.201 0.000 2.134 308 F HA -0.177 4.350 4.527 0.000 0.000 0.299 308 F C 2.146 177.865 175.800 -0.136 0.000 1.097 308 F CA 1.448 59.388 58.000 -0.099 0.000 1.264 308 F CB -0.390 38.421 39.000 -0.315 0.000 1.001 308 F HN 0.017 nan 8.300 nan 0.000 0.479 309 T N 0.295 114.775 114.554 -0.123 0.000 2.737 309 T HA -0.176 4.174 4.350 0.000 0.000 0.265 309 T C 1.998 176.555 174.700 -0.240 0.000 1.038 309 T CA 1.579 63.568 62.100 -0.185 0.000 1.144 309 T CB -0.173 68.633 68.868 -0.103 0.000 0.866 309 T HN 0.201 nan 8.240 nan 0.000 0.434 310 K N 1.363 121.549 120.400 -0.356 0.000 2.020 310 K HA -0.069 4.251 4.320 0.000 0.000 0.212 310 K C 2.673 178.930 176.600 -0.572 0.000 1.050 310 K CA 1.383 57.337 56.287 -0.555 0.000 0.929 310 K CB -0.401 31.535 32.500 -0.941 0.000 0.714 310 K HN 0.283 nan 8.250 nan 0.000 0.443 311 A N 1.958 124.394 122.820 -0.639 0.000 1.978 311 A HA -0.182 4.139 4.320 0.000 0.000 0.220 311 A C 1.622 179.293 177.584 0.144 0.000 1.170 311 A CA 1.675 53.690 52.037 -0.037 0.000 0.636 311 A CB -0.393 18.699 19.000 0.153 0.000 0.810 311 A HN 0.256 nan 8.150 nan 0.000 0.448 312 N N -1.291 117.351 118.700 -0.096 0.000 2.461 312 N HA 0.017 4.757 4.740 0.000 0.000 0.188 312 N C 0.970 176.488 175.510 0.014 0.000 1.134 312 N CA 0.245 53.238 53.050 -0.094 0.000 0.878 312 N CB -0.433 37.829 38.487 -0.376 0.000 0.972 312 N HN 0.589 nan 8.380 nan 0.000 0.456 313 F N -0.028 119.835 119.950 -0.144 0.000 2.154 313 F HA -0.182 4.346 4.527 0.000 0.000 0.301 313 F C 1.103 176.687 175.800 -0.359 0.000 1.087 313 F CA 1.429 59.249 58.000 -0.301 0.000 1.274 313 F CB -0.187 38.536 39.000 -0.461 0.000 1.009 313 F HN 0.013 nan 8.300 nan 0.000 0.485 314 W N -1.535 119.822 121.300 0.095 0.000 3.180 314 W HA 0.022 4.682 4.660 0.000 0.000 0.254 314 W C 1.495 178.004 176.519 -0.018 0.000 1.318 314 W CA 0.042 57.396 57.345 0.014 0.000 1.608 314 W CB -0.801 28.751 29.460 0.153 0.000 1.124 314 W HN 0.181 nan 8.180 nan 0.000 0.694 315 Y N 1.099 121.392 120.300 -0.012 0.000 2.523 315 Y HA 0.183 4.734 4.550 0.000 0.000 0.279 315 Y C 0.956 176.800 175.900 -0.093 0.000 1.139 315 Y CA 0.323 58.397 58.100 -0.044 0.000 1.296 315 Y CB -0.180 38.232 38.460 -0.080 0.000 1.045 315 Y HN -0.142 nan 8.280 nan 0.000 0.538 316 Q N 3.279 122.988 119.800 -0.152 0.000 2.255 316 Q HA 0.030 4.370 4.340 0.000 0.000 0.280 316 Q C -1.699 174.178 176.000 -0.206 0.000 1.068 316 Q CA -1.235 54.453 55.803 -0.192 0.000 0.911 316 Q CB 0.699 29.274 28.738 -0.272 0.000 1.157 316 Q HN 0.253 nan 8.270 nan 0.000 0.380 317 P HA -0.034 nan 4.420 nan 0.000 0.241 317 P C 0.247 177.501 177.300 -0.076 0.000 1.191 317 P CA 0.606 63.618 63.100 -0.146 0.000 0.771 317 P CB 0.586 32.193 31.700 -0.156 0.000 0.929 318 S N -1.075 114.591 115.700 -0.057 0.000 2.865 318 S HA 0.213 4.683 4.470 0.000 0.000 0.240 318 S C -0.541 174.046 174.600 -0.022 0.000 0.795 318 S CA -0.656 57.523 58.200 -0.035 0.000 1.073 318 S CB -1.020 62.148 63.200 -0.052 0.000 1.393 318 S HN -0.081 nan 8.310 nan 0.000 0.491 319 F N 4.247 124.104 119.950 -0.155 0.000 2.546 319 F HA 0.191 4.718 4.527 0.000 0.000 0.388 319 F C 1.264 177.077 175.800 0.022 0.000 1.051 319 F CA 0.844 58.764 58.000 -0.135 0.000 1.130 319 F CB -0.349 38.498 39.000 -0.254 0.000 1.044 319 F HN 0.532 nan 8.300 nan 0.000 0.553 320 H N 4.034 122.734 119.070 -0.615 0.000 2.580 320 H HA -0.234 4.322 4.556 0.000 0.000 0.316 320 H C 1.515 176.730 175.328 -0.189 0.000 1.073 320 H CA 1.019 56.818 56.048 -0.416 0.000 1.135 320 H CB -1.267 28.191 29.762 -0.507 0.000 1.437 320 H HN 1.146 nan 8.280 nan 0.000 0.404 321 G N -1.311 107.451 108.800 -0.063 0.000 2.175 321 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 321 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 321 G C 0.168 175.074 174.900 0.009 0.000 0.982 321 G CA 0.175 45.260 45.100 -0.025 0.000 0.641 321 G HN 0.415 nan 8.290 nan 0.000 0.527 322 V N 1.131 121.071 119.914 0.045 0.000 2.398 322 V HA 0.523 4.643 4.120 0.000 0.000 0.286 322 V C -0.121 176.002 176.094 0.049 0.000 1.026 322 V CA -0.882 61.460 62.300 0.071 0.000 0.868 322 V CB 1.853 33.758 31.823 0.136 0.000 0.982 322 V HN 0.288 nan 8.190 nan 0.000 0.443 323 D N 3.933 124.346 120.400 0.022 0.000 2.338 323 D HA 0.231 4.871 4.640 0.000 0.000 0.255 323 D C 0.669 176.979 176.300 0.017 0.000 1.237 323 D CA 0.128 54.123 54.000 -0.009 0.000 0.883 323 D CB 1.195 41.982 40.800 -0.022 0.000 1.087 323 D HN 0.461 nan 8.370 nan 0.000 0.485 324 L N 2.675 123.893 121.223 -0.008 0.000 2.585 324 L HA -0.014 4.326 4.340 0.000 0.000 0.226 324 L C 2.222 179.153 176.870 0.101 0.000 1.113 324 L CA 0.105 54.987 54.840 0.070 0.000 0.876 324 L CB -0.125 41.897 42.059 -0.062 0.000 1.072 324 L HN 0.354 nan 8.230 nan 0.000 0.468 325 S N 0.551 116.243 115.700 -0.014 0.000 2.442 325 S HA -0.135 4.335 4.470 0.000 0.000 0.236 325 S C 2.073 176.683 174.600 0.017 0.000 1.007 325 S CA 0.789 58.961 58.200 -0.046 0.000 0.965 325 S CB -0.255 62.818 63.200 -0.212 0.000 0.773 325 S HN 0.344 nan 8.310 nan 0.000 0.504 326 A N 1.187 124.025 122.820 0.029 0.000 2.178 326 A HA 0.257 4.577 4.320 0.000 0.000 0.218 326 A C 1.992 179.602 177.584 0.043 0.000 1.157 326 A CA 0.850 52.906 52.037 0.031 0.000 0.689 326 A CB -0.569 18.446 19.000 0.025 0.000 0.787 326 A HN 0.599 nan 8.150 nan 0.000 0.465 327 L N -1.738 119.533 121.223 0.080 0.000 2.640 327 L HA 0.140 4.480 4.340 0.000 0.000 0.230 327 L C 2.318 179.223 176.870 0.058 0.000 1.123 327 L CA -0.005 54.854 54.840 0.031 0.000 0.900 327 L CB -0.213 41.843 42.059 -0.004 0.000 1.146 327 L HN 0.434 nan 8.230 nan 0.000 0.484 328 R N 0.911 121.496 120.500 0.142 0.000 2.091 328 R HA -0.158 4.182 4.340 0.000 0.000 0.238 328 R C 2.087 178.466 176.300 0.132 0.000 1.136 328 R CA 1.781 57.997 56.100 0.193 0.000 0.959 328 R CB -0.286 30.134 30.300 0.200 0.000 0.856 328 R HN 0.366 nan 8.270 nan 0.000 0.437 329 G N -0.293 108.561 108.800 0.090 0.000 2.408 329 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 329 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 329 G C 1.486 176.414 174.900 0.047 0.000 1.150 329 G CA 0.662 45.807 45.100 0.074 0.000 0.776 329 G HN 0.476 nan 8.290 nan 0.000 0.542 330 A N 1.080 123.899 122.820 -0.002 0.000 1.930 330 A HA 0.318 4.638 4.320 0.000 0.000 0.217 330 A C 2.768 180.309 177.584 -0.070 0.000 1.175 330 A CA 2.082 54.086 52.037 -0.055 0.000 0.627 330 A CB -0.622 18.305 19.000 -0.121 0.000 0.815 330 A HN 0.666 nan 8.150 nan 0.000 0.443 331 A N -0.459 122.323 122.820 -0.063 0.000 1.855 331 A HA 0.023 4.343 4.320 0.000 0.000 0.215 331 A C 2.210 179.966 177.584 0.287 0.000 1.191 331 A CA 1.682 53.737 52.037 0.029 0.000 0.613 331 A CB -1.033 18.038 19.000 0.118 0.000 0.829 331 A HN 0.381 nan 8.150 nan 0.000 0.442 332 V N 0.900 120.979 119.914 0.276 0.000 2.282 332 V HA -0.310 3.810 4.120 0.000 0.000 0.249 332 V C 2.251 178.551 176.094 0.345 0.000 1.057 332 V CA 2.466 64.976 62.300 0.351 0.000 1.032 332 V CB -0.984 30.954 31.823 0.192 0.000 0.645 332 V HN 0.503 nan 8.190 nan 0.000 0.447 333 D N -0.403 120.108 120.400 0.184 0.000 2.106 333 D HA -0.215 4.425 4.640 0.000 0.000 0.191 333 D C 2.201 178.596 176.300 0.158 0.000 0.997 333 D CA 1.797 55.887 54.000 0.151 0.000 0.834 333 D CB -0.228 40.613 40.800 0.069 0.000 0.956 333 D HN 0.618 nan 8.370 nan 0.000 0.448 334 E N -0.772 119.471 120.200 0.072 0.000 2.031 334 E HA -0.193 4.157 4.350 0.000 0.000 0.193 334 E C 2.103 178.686 176.600 -0.029 0.000 0.994 334 E CA 0.762 57.135 56.400 -0.045 0.000 0.800 334 E CB -0.133 29.440 29.700 -0.212 0.000 0.752 334 E HN 0.312 nan 8.360 nan 0.000 0.447 335 Y N -0.710 119.655 120.300 0.108 0.000 2.207 335 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 335 Y C 1.868 177.762 175.900 -0.011 0.000 1.156 335 Y CA 1.268 59.387 58.100 0.031 0.000 1.182 335 Y CB -0.155 38.328 38.460 0.038 0.000 0.979 335 Y HN 0.127 nan 8.280 nan 0.000 0.521 336 F N -1.113 118.963 119.950 0.210 0.000 2.789 336 F HA 0.080 4.607 4.527 0.000 0.000 0.300 336 F C 1.958 177.851 175.800 0.155 0.000 1.132 336 F CA 0.370 58.489 58.000 0.199 0.000 1.404 336 F CB -0.262 38.877 39.000 0.232 0.000 1.114 336 F HN -0.133 nan 8.300 nan 0.000 0.584 337 R N 0.022 120.656 120.500 0.224 0.000 2.235 337 R HA -0.010 4.330 4.340 0.000 0.000 0.213 337 R C 0.466 176.816 176.300 0.083 0.000 1.059 337 R CA 0.418 56.599 56.100 0.135 0.000 0.997 337 R CB -0.101 30.245 30.300 0.077 0.000 0.884 337 R HN 0.326 nan 8.270 nan 0.000 0.462 338 Q N 1.528 121.360 119.800 0.053 0.000 2.323 338 Q HA 0.190 4.530 4.340 0.000 0.000 0.257 338 Q C -2.323 173.700 176.000 0.039 0.000 1.022 338 Q CA -1.980 53.833 55.803 0.017 0.000 0.919 338 Q CB 1.328 30.061 28.738 -0.007 0.000 1.220 338 Q HN -0.006 nan 8.270 nan 0.000 0.427 339 P HA 0.031 nan 4.420 nan 0.000 0.275 339 P C -0.796 176.493 177.300 -0.018 0.000 1.228 339 P CA -0.247 62.868 63.100 0.026 0.000 0.786 339 P CB 0.713 32.414 31.700 0.001 0.000 0.927 340 V N 3.775 123.699 119.914 0.017 0.000 2.348 340 V HA 0.133 4.253 4.120 0.000 0.000 0.270 340 V C 0.217 176.252 176.094 -0.098 0.000 1.037 340 V CA -0.514 61.760 62.300 -0.044 0.000 0.872 340 V CB 1.224 33.063 31.823 0.027 0.000 1.002 340 V HN 0.232 nan 8.190 nan 0.000 0.464 341 V N 4.933 124.712 119.914 -0.226 0.000 2.368 341 V HA 0.598 4.718 4.120 0.000 0.000 0.266 341 V C -0.181 175.878 176.094 -0.059 0.000 1.045 341 V CA 0.152 62.371 62.300 -0.134 0.000 0.899 341 V CB 1.026 32.706 31.823 -0.239 0.000 1.006 341 V HN 0.996 nan 8.190 nan 0.000 0.470 342 D N 2.011 122.431 120.400 0.033 0.000 2.755 342 D HA 0.300 4.940 4.640 0.000 0.000 0.277 342 D C -0.723 175.662 176.300 0.141 0.000 1.261 342 D CA -0.291 53.728 54.000 0.032 0.000 0.759 342 D CB 2.346 43.138 40.800 -0.013 0.000 1.279 342 D HN 0.477 nan 8.370 nan 0.000 0.420 343 T N -0.318 114.309 114.554 0.122 0.000 2.937 343 T HA 0.877 5.227 4.350 0.000 0.000 0.283 343 T C -0.991 173.691 174.700 -0.031 0.000 1.012 343 T CA -0.322 61.730 62.100 -0.080 0.000 0.997 343 T CB 0.387 69.203 68.868 -0.087 0.000 1.136 343 T HN 0.312 nan 8.240 nan 0.000 0.551 344 F N -0.624 119.295 119.950 -0.052 0.000 2.773 344 F HA 0.547 5.074 4.527 0.000 0.000 0.314 344 F C -1.060 174.691 175.800 -0.081 0.000 1.160 344 F CA -1.502 56.454 58.000 -0.073 0.000 0.920 344 F CB 0.371 39.300 39.000 -0.118 0.000 1.323 344 F HN 0.348 nan 8.300 nan 0.000 0.457 345 D N 2.579 123.120 120.400 0.235 0.000 2.348 345 D HA 0.129 4.769 4.640 0.000 0.000 0.253 345 D C 1.559 177.994 176.300 0.225 0.000 1.161 345 D CA -0.146 53.932 54.000 0.130 0.000 0.876 345 D CB 1.196 42.043 40.800 0.079 0.000 1.160 345 D HN 0.739 nan 8.370 nan 0.000 0.459 346 I N 2.201 122.836 120.570 0.109 0.000 2.850 346 I HA -0.146 4.024 4.170 0.000 0.000 0.266 346 I C 1.271 177.443 176.117 0.092 0.000 1.257 346 I CA 0.726 62.097 61.300 0.119 0.000 1.465 346 I CB -0.269 37.727 38.000 -0.007 0.000 1.091 346 I HN 0.262 nan 8.210 nan 0.000 0.467 347 R N 1.576 122.111 120.500 0.058 0.000 2.235 347 R HA 0.046 4.386 4.340 0.000 0.000 0.213 347 R C 2.391 178.689 176.300 -0.003 0.000 1.059 347 R CA 1.423 57.530 56.100 0.012 0.000 0.997 347 R CB -0.342 29.949 30.300 -0.015 0.000 0.884 347 R HN 0.639 nan 8.270 nan 0.000 0.462 348 I N -1.395 119.193 120.570 0.030 0.000 3.001 348 I HA 0.003 4.173 4.170 0.000 0.000 0.268 348 I C 0.237 176.369 176.117 0.026 0.000 1.267 348 I CA 0.550 61.858 61.300 0.013 0.000 1.472 348 I CB -0.018 37.967 38.000 -0.025 0.000 1.089 348 I HN -0.098 nan 8.210 nan 0.000 0.468 349 L N 1.290 122.543 121.223 0.051 0.000 2.349 349 L HA 0.284 4.624 4.340 0.000 0.000 0.275 349 L C 0.810 177.751 176.870 0.118 0.000 1.115 349 L CA -0.020 54.866 54.840 0.076 0.000 0.820 349 L CB 1.492 43.631 42.059 0.133 0.000 1.135 349 L HN 0.263 nan 8.230 nan 0.000 0.445 350 M N 2.503 122.140 119.600 0.061 0.000 2.306 350 M HA 0.363 4.843 4.480 0.000 0.000 0.292 350 M C -0.101 176.214 176.300 0.024 0.000 1.018 350 M CA 0.117 55.480 55.300 0.106 0.000 1.007 350 M CB 0.977 33.575 32.600 -0.003 0.000 1.510 350 M HN 0.702 nan 8.290 nan 0.000 0.537 351 A N 0.504 123.325 122.820 0.001 0.000 2.605 351 A HA 0.464 4.784 4.320 0.000 0.000 0.294 351 A C -1.116 176.542 177.584 0.123 0.000 1.062 351 A CA -0.878 51.190 52.037 0.051 0.000 0.682 351 A CB 1.058 20.107 19.000 0.083 0.000 1.278 351 A HN 0.165 nan 8.150 nan 0.000 0.410 352 K N 1.143 121.652 120.400 0.183 0.000 2.524 352 K HA 0.232 4.552 4.320 0.000 0.000 0.279 352 K C 0.781 177.575 176.600 0.324 0.000 0.993 352 K CA 0.740 57.160 56.287 0.221 0.000 1.030 352 K CB 0.253 32.859 32.500 0.177 0.000 0.891 352 K HN 1.051 nan 8.250 nan 0.000 0.488 353 S N 2.156 118.049 115.700 0.322 0.000 2.573 353 S HA 0.114 4.584 4.470 0.000 0.000 0.277 353 S C 0.032 174.795 174.600 0.271 0.000 1.346 353 S CA -1.021 57.377 58.200 0.331 0.000 1.034 353 S CB 1.172 64.558 63.200 0.309 0.000 0.879 353 S HN 0.336 nan 8.310 nan 0.000 0.528 354 V N 2.990 123.031 119.914 0.212 0.000 2.481 354 V HA 0.471 4.591 4.120 0.000 0.000 0.286 354 V C 0.343 176.372 176.094 -0.109 0.000 1.042 354 V CA -0.665 61.627 62.300 -0.013 0.000 0.928 354 V CB 1.558 33.257 31.823 -0.206 0.000 0.986 354 V HN 0.932 nan 8.190 nan 0.000 0.462 355 K N 3.960 124.264 120.400 -0.160 0.000 2.244 355 K HA 0.395 4.715 4.320 0.000 0.000 0.260 355 K C -1.933 174.618 176.600 -0.081 0.000 0.951 355 K CA -0.582 55.507 56.287 -0.330 0.000 0.826 355 K CB 1.560 33.831 32.500 -0.382 0.000 1.108 355 K HN 0.680 nan 8.250 nan 0.000 0.433 356 Y N 2.187 122.391 120.300 -0.160 0.000 2.328 356 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 356 Y C -1.051 174.831 175.900 -0.031 0.000 0.960 356 Y CA -0.305 57.769 58.100 -0.044 0.000 1.134 356 Y CB 1.767 40.254 38.460 0.043 0.000 1.166 356 Y HN 0.456 nan 8.280 nan 0.000 0.464 357 T N 6.326 120.535 114.554 -0.576 0.000 2.779 357 T HA 0.513 4.863 4.350 0.000 0.000 0.280 357 T C -1.044 173.351 174.700 -0.508 0.000 0.987 357 T CA -0.590 61.268 62.100 -0.403 0.000 0.966 357 T CB 1.030 69.747 68.868 -0.251 0.000 0.933 357 T HN 0.405 nan 8.240 nan 0.000 0.442 358 V N 4.324 124.020 119.914 -0.363 0.000 2.384 358 V HA 0.416 4.536 4.120 0.000 0.000 0.287 358 V C 0.178 175.926 176.094 -0.576 0.000 1.020 358 V CA -1.082 61.014 62.300 -0.340 0.000 0.850 358 V CB 1.439 33.203 31.823 -0.099 0.000 0.987 358 V HN 0.756 nan 8.190 nan 0.000 0.436 359 N N 3.611 122.080 118.700 -0.385 0.000 2.420 359 N HA 0.282 5.022 4.740 0.000 0.000 0.249 359 N C 0.377 175.748 175.510 -0.231 0.000 1.033 359 N CA -0.346 52.495 53.050 -0.350 0.000 0.944 359 N CB 0.914 39.289 38.487 -0.186 0.000 1.113 359 N HN 0.441 nan 8.380 nan 0.000 0.502 360 F N 2.472 122.409 119.950 -0.021 0.000 2.325 360 F HA 0.062 4.589 4.527 0.000 0.000 0.299 360 F C 2.070 177.819 175.800 -0.085 0.000 1.090 360 F CA 0.202 58.180 58.000 -0.037 0.000 1.392 360 F CB -0.321 38.685 39.000 0.011 0.000 1.053 360 F HN 0.449 nan 8.300 nan 0.000 0.521 361 L N -0.224 121.048 121.223 0.083 0.000 2.127 361 L HA -0.187 4.153 4.340 0.000 0.000 0.211 361 L C 2.141 179.010 176.870 -0.001 0.000 1.089 361 L CA 1.419 56.274 54.840 0.025 0.000 0.757 361 L CB -0.236 41.831 42.059 0.015 0.000 0.899 361 L HN 0.151 nan 8.230 nan 0.000 0.434 362 E N -0.598 119.597 120.200 -0.009 0.000 2.330 362 E HA 0.178 4.528 4.350 0.000 0.000 0.200 362 E C 0.839 177.433 176.600 -0.011 0.000 0.922 362 E CA 0.332 56.720 56.400 -0.019 0.000 0.935 362 E CB 0.169 29.848 29.700 -0.035 0.000 0.917 362 E HN 0.284 nan 8.360 nan 0.000 0.491 363 A N 2.204 125.030 122.820 0.010 0.000 2.466 363 A HA 0.183 4.503 4.320 0.000 0.000 0.238 363 A C 0.389 177.986 177.584 0.022 0.000 1.074 363 A CA 0.100 52.155 52.037 0.029 0.000 0.774 363 A CB 0.410 19.462 19.000 0.087 0.000 1.015 363 A HN -0.176 nan 8.150 nan 0.000 0.498 364 K N 0.398 120.802 120.400 0.007 0.000 2.156 364 K HA 0.207 4.527 4.320 0.000 0.000 0.250 364 K C 1.060 177.650 176.600 -0.016 0.000 0.955 364 K CA -0.542 55.737 56.287 -0.013 0.000 0.855 364 K CB 1.504 33.986 32.500 -0.030 0.000 1.101 364 K HN 0.916 nan 8.250 nan 0.000 0.434 365 E N 1.530 121.721 120.200 -0.014 0.000 2.086 365 E HA -0.238 4.112 4.350 0.000 0.000 0.205 365 E C 1.535 178.009 176.600 -0.210 0.000 1.027 365 E CA 2.143 58.535 56.400 -0.014 0.000 0.830 365 E CB -0.128 29.608 29.700 0.060 0.000 0.751 365 E HN 0.855 nan 8.360 nan 0.000 0.456 366 G N 0.407 109.019 108.800 -0.313 0.000 2.479 366 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 366 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 366 G C 0.993 175.609 174.900 -0.472 0.000 1.115 366 G CA 0.958 45.648 45.100 -0.684 0.000 0.757 366 G HN 0.276 nan 8.290 nan 0.000 0.560 367 D N 0.523 120.806 120.400 -0.195 0.000 2.221 367 D HA -0.069 4.571 4.640 0.000 0.000 0.204 367 D C 2.213 178.493 176.300 -0.033 0.000 0.982 367 D CA 0.551 54.511 54.000 -0.067 0.000 0.857 367 D CB -0.094 40.706 40.800 -0.000 0.000 0.934 367 D HN 0.361 nan 8.370 nan 0.000 0.475 368 L N -0.423 120.767 121.223 -0.054 0.000 2.611 368 L HA 0.112 4.452 4.340 0.000 0.000 0.229 368 L C 1.587 178.571 176.870 0.191 0.000 1.137 368 L CA 0.082 54.965 54.840 0.071 0.000 0.901 368 L CB -0.247 41.930 42.059 0.196 0.000 1.098 368 L HN 0.111 nan 8.230 nan 0.000 0.456 369 H N -0.254 118.868 119.070 0.087 0.000 2.436 369 H HA 0.076 4.632 4.556 0.000 0.000 0.294 369 H C 1.092 176.461 175.328 0.068 0.000 1.048 369 H CA 0.290 56.370 56.048 0.053 0.000 1.353 369 H CB 0.492 30.265 29.762 0.017 0.000 1.414 369 H HN 0.100 nan 8.280 nan 0.000 0.536 370 R N 1.157 121.751 120.500 0.156 0.000 2.500 370 R HA 0.342 4.683 4.340 0.000 0.000 0.299 370 R C -1.890 174.402 176.300 -0.013 0.000 1.038 370 R CA -0.433 55.709 56.100 0.071 0.000 0.903 370 R CB 0.823 31.157 30.300 0.057 0.000 1.177 370 R HN 0.057 nan 8.270 nan 0.000 0.455 371 I N 3.171 123.673 120.570 -0.114 0.000 2.382 371 I HA 0.265 4.435 4.170 0.000 0.000 0.286 371 I C -0.380 175.584 176.117 -0.255 0.000 1.002 371 I CA -0.461 60.685 61.300 -0.257 0.000 1.135 371 I CB 1.952 39.593 38.000 -0.598 0.000 1.288 371 I HN 0.518 nan 8.210 nan 0.000 0.448 372 E N 7.621 127.701 120.200 -0.200 0.000 2.129 372 E HA 0.516 4.867 4.350 0.000 0.000 0.268 372 E C -1.121 175.357 176.600 -0.203 0.000 0.900 372 E CA -0.509 55.803 56.400 -0.146 0.000 0.755 372 E CB 1.031 30.697 29.700 -0.056 0.000 1.117 372 E HN 0.522 nan 8.360 nan 0.000 0.410 373 I N 7.470 127.926 120.570 -0.191 0.000 2.428 373 I HA 0.322 4.492 4.170 0.000 0.000 0.279 373 I C -2.184 173.948 176.117 0.026 0.000 1.040 373 I CA -2.245 58.984 61.300 -0.118 0.000 1.171 373 I CB 0.984 38.899 38.000 -0.141 0.000 1.312 373 I HN 0.338 nan 8.210 nan 0.000 0.470 374 P HA 0.365 nan 4.420 nan 0.000 0.277 374 P C -1.022 176.233 177.300 -0.076 0.000 1.240 374 P CA -0.070 62.947 63.100 -0.139 0.000 0.798 374 P CB 0.850 32.477 31.700 -0.122 0.000 0.979 375 F N -1.696 118.165 119.950 -0.149 0.000 2.641 375 F HA 0.720 5.247 4.527 0.000 0.000 0.308 375 F C -1.077 174.514 175.800 -0.349 0.000 1.105 375 F CA -1.351 56.445 58.000 -0.340 0.000 0.964 375 F CB 2.003 40.710 39.000 -0.489 0.000 1.294 375 F HN 0.226 nan 8.300 nan 0.000 0.442 376 K N 3.290 123.553 120.400 -0.228 0.000 2.637 376 K HA 0.547 4.868 4.320 0.000 0.000 0.248 376 K C -2.348 174.061 176.600 -0.317 0.000 0.971 376 K CA -0.375 55.795 56.287 -0.196 0.000 0.858 376 K CB 1.007 33.398 32.500 -0.183 0.000 1.170 376 K HN 0.633 nan 8.250 nan 0.000 0.443 377 F N 2.521 122.480 119.950 0.014 0.000 2.399 377 F HA 0.332 4.859 4.527 0.000 0.000 0.334 377 F C 0.701 176.394 175.800 -0.178 0.000 1.097 377 F CA -0.519 57.464 58.000 -0.029 0.000 1.076 377 F CB 1.087 40.081 39.000 -0.010 0.000 1.162 377 F HN 0.375 nan 8.300 nan 0.000 0.495 378 H N 4.351 123.539 119.070 0.197 0.000 2.641 378 H HA 0.249 4.805 4.556 0.000 0.000 0.295 378 H C -0.244 175.120 175.328 0.060 0.000 1.070 378 H CA -0.623 55.480 56.048 0.091 0.000 1.257 378 H CB 1.011 30.804 29.762 0.051 0.000 1.393 378 H HN 0.290 nan 8.280 nan 0.000 0.464 379 M N 4.179 123.833 119.600 0.091 0.000 2.217 379 M HA -0.003 4.477 4.480 0.000 0.000 0.352 379 M C 1.219 177.495 176.300 -0.039 0.000 1.376 379 M CA 0.130 55.436 55.300 0.009 0.000 1.107 379 M CB 0.447 33.023 32.600 -0.040 0.000 1.723 379 M HN 0.594 nan 8.290 nan 0.000 0.461 380 L N 2.522 123.673 121.223 -0.121 0.000 2.556 380 L HA 0.121 4.461 4.340 0.000 0.000 0.226 380 L C -0.038 176.522 176.870 -0.516 0.000 1.089 380 L CA 0.308 54.966 54.840 -0.304 0.000 0.864 380 L CB 0.119 41.949 42.059 -0.381 0.000 1.067 380 L HN 0.711 nan 8.230 nan 0.000 0.477 381 H N -1.855 117.203 119.070 -0.020 0.000 2.717 381 H HA 0.352 4.908 4.556 0.000 0.000 0.366 381 H C -0.389 174.900 175.328 -0.064 0.000 1.132 381 H CA -0.615 55.417 56.048 -0.027 0.000 1.180 381 H CB 1.667 31.419 29.762 -0.016 0.000 1.678 381 H HN -0.173 nan 8.280 nan 0.000 0.537 382 S N 1.092 116.828 115.700 0.060 0.000 2.592 382 S HA 0.641 5.111 4.470 0.000 0.000 0.271 382 S C 0.530 175.127 174.600 -0.004 0.000 1.326 382 S CA 0.191 58.362 58.200 -0.048 0.000 1.024 382 S CB 1.138 64.329 63.200 -0.016 0.000 0.921 382 S HN 0.947 nan 8.310 nan 0.000 0.527 383 G N 0.528 109.279 108.800 -0.081 0.000 2.359 383 G HA2 0.234 4.194 3.960 0.000 0.000 0.293 383 G HA3 0.234 4.194 3.960 0.000 0.000 0.293 383 G C -1.908 172.998 174.900 0.010 0.000 1.300 383 G CA -1.146 43.989 45.100 0.060 0.000 0.888 383 G HN 0.607 nan 8.290 nan 0.000 0.541 384 L N 0.437 121.671 121.223 0.018 0.000 2.305 384 L HA 0.525 4.865 4.340 0.000 0.000 0.281 384 L C 0.235 176.868 176.870 -0.395 0.000 1.085 384 L CA -0.951 53.787 54.840 -0.170 0.000 0.813 384 L CB 1.574 43.444 42.059 -0.315 0.000 1.157 384 L HN 0.313 nan 8.230 nan 0.000 0.436 385 V N 3.242 122.932 119.914 -0.374 0.000 2.334 385 V HA 0.086 4.206 4.120 0.000 0.000 0.267 385 V C 0.492 176.259 176.094 -0.544 0.000 1.040 385 V CA -0.290 61.771 62.300 -0.399 0.000 0.866 385 V CB 0.670 32.386 31.823 -0.178 0.000 1.019 385 V HN 0.706 nan 8.190 nan 0.000 0.468 386 H N 2.920 121.619 119.070 -0.618 0.000 2.548 386 H HA 0.443 4.999 4.556 0.000 0.000 0.268 386 H C 1.183 175.866 175.328 -1.075 0.000 0.975 386 H CA 0.912 56.562 56.048 -0.663 0.000 1.195 386 H CB 0.683 30.183 29.762 -0.437 0.000 1.397 386 H HN 0.854 nan 8.280 nan 0.000 0.572 387 G N -0.785 107.011 108.800 -1.673 0.000 2.336 387 G HA2 0.244 4.204 3.960 0.000 0.000 0.286 387 G HA3 0.244 4.204 3.960 0.000 0.000 0.286 387 G C -1.901 172.340 174.900 -1.099 0.000 1.269 387 G CA -1.007 43.036 45.100 -1.760 0.000 0.873 387 G HN 0.022 nan 8.290 nan 0.000 0.494 388 L N 0.731 121.712 121.223 -0.403 0.000 2.341 388 L HA 0.737 5.077 4.340 0.000 0.000 0.278 388 L C 0.579 177.478 176.870 0.049 0.000 1.005 388 L CA -0.957 53.744 54.840 -0.230 0.000 0.818 388 L CB 1.853 43.666 42.059 -0.410 0.000 1.259 388 L HN 0.856 nan 8.230 nan 0.000 0.418 389 A N 3.155 125.972 122.820 -0.005 0.000 2.310 389 A HA 0.806 5.126 4.320 0.000 0.000 0.299 389 A C -1.055 176.475 177.584 -0.090 0.000 1.147 389 A CA -0.141 51.952 52.037 0.092 0.000 0.818 389 A CB 0.302 19.389 19.000 0.144 0.000 1.096 389 A HN 0.497 nan 8.150 nan 0.000 0.495 390 F N 0.668 120.808 119.950 0.317 0.000 2.551 390 F HA 0.688 5.215 4.527 0.000 0.000 0.316 390 F C -0.113 175.954 175.800 0.446 0.000 1.089 390 F CA -0.242 57.886 58.000 0.213 0.000 0.915 390 F CB 1.719 40.830 39.000 0.184 0.000 1.186 390 F HN 0.888 nan 8.300 nan 0.000 0.456 391 W N 2.467 123.998 121.300 0.385 0.000 3.003 391 W HA 0.822 5.482 4.660 0.000 0.000 0.362 391 W C -2.271 174.432 176.519 0.306 0.000 1.213 391 W CA -1.988 55.499 57.345 0.237 0.000 1.157 391 W CB 0.910 30.395 29.460 0.043 0.000 1.493 391 W HN 0.447 nan 8.180 nan 0.000 0.589 392 F N -0.112 120.023 119.950 0.308 0.000 2.631 392 F HA 0.745 5.272 4.527 0.000 0.000 0.308 392 F C -1.331 174.590 175.800 0.202 0.000 1.097 392 F CA -1.244 56.855 58.000 0.164 0.000 0.952 392 F CB 1.686 40.669 39.000 -0.028 0.000 1.307 392 F HN 0.230 nan 8.300 nan 0.000 0.450 393 D N 1.690 122.335 120.400 0.407 0.000 2.457 393 D HA 0.605 5.245 4.640 0.000 0.000 0.240 393 D C -0.904 175.642 176.300 0.409 0.000 1.041 393 D CA -0.341 53.881 54.000 0.370 0.000 0.861 393 D CB 2.561 43.627 40.800 0.443 0.000 1.394 393 D HN 0.713 nan 8.370 nan 0.000 0.473 394 V N -2.037 118.046 119.914 0.282 0.000 2.823 394 V HA 0.967 5.087 4.120 0.000 0.000 0.312 394 V C -0.742 175.143 176.094 -0.348 0.000 1.072 394 V CA -0.980 61.309 62.300 -0.019 0.000 0.937 394 V CB 1.600 33.354 31.823 -0.116 0.000 1.013 394 V HN 0.659 nan 8.190 nan 0.000 0.430 395 A N 3.447 125.805 122.820 -0.769 0.000 2.342 395 A HA 0.897 5.218 4.320 0.000 0.000 0.323 395 A C -1.112 175.893 177.584 -0.966 0.000 1.125 395 A CA -0.465 50.881 52.037 -1.152 0.000 0.785 395 A CB 0.971 18.937 19.000 -1.723 0.000 1.221 395 A HN 0.838 nan 8.150 nan 0.000 0.463 396 F N 2.456 122.000 119.950 -0.676 0.000 2.313 396 F HA 0.395 4.922 4.527 0.000 0.000 0.369 396 F C 0.173 175.602 175.800 -0.619 0.000 1.109 396 F CA -0.311 57.169 58.000 -0.867 0.000 1.132 396 F CB 1.045 39.286 39.000 -1.265 0.000 1.291 396 F HN 0.346 nan 8.300 nan 0.000 0.496 397 I N 3.771 124.219 120.570 -0.203 0.000 2.241 397 I HA 0.279 4.449 4.170 0.000 0.000 0.294 397 I C 0.895 177.131 176.117 0.199 0.000 1.145 397 I CA -0.154 61.123 61.300 -0.038 0.000 1.261 397 I CB -0.016 37.945 38.000 -0.064 0.000 1.475 397 I HN 0.664 nan 8.210 nan 0.000 0.533 398 G N 2.653 111.596 108.800 0.238 0.000 2.477 398 G HA2 0.232 4.192 3.960 0.000 0.000 0.304 398 G HA3 0.232 4.192 3.960 0.000 0.000 0.304 398 G C 0.720 175.714 174.900 0.157 0.000 1.175 398 G CA -0.426 44.888 45.100 0.357 0.000 0.907 398 G HN 0.490 nan 8.290 nan 0.000 0.509 399 S N 0.051 115.812 115.700 0.101 0.000 2.419 399 S HA -0.117 4.353 4.470 0.000 0.000 0.235 399 S C 2.130 176.749 174.600 0.032 0.000 1.019 399 S CA 0.987 59.211 58.200 0.040 0.000 0.982 399 S CB -0.202 62.997 63.200 -0.001 0.000 0.789 399 S HN 0.493 nan 8.310 nan 0.000 0.490 400 I N 0.536 121.130 120.570 0.039 0.000 2.628 400 I HA 0.172 4.342 4.170 0.000 0.000 0.255 400 I C 0.776 176.920 176.117 0.045 0.000 1.119 400 I CA 0.448 61.762 61.300 0.022 0.000 1.448 400 I CB 0.139 38.129 38.000 -0.016 0.000 1.133 400 I HN 0.324 nan 8.210 nan 0.000 0.438 401 M N -1.594 118.047 119.600 0.068 0.000 2.694 401 M HA 0.387 4.868 4.480 0.000 0.000 0.276 401 M C -1.386 174.946 176.300 0.054 0.000 1.167 401 M CA -0.686 54.651 55.300 0.061 0.000 0.849 401 M CB 1.800 34.434 32.600 0.057 0.000 1.705 401 M HN -0.371 nan 8.290 nan 0.000 0.504 402 T N 2.151 116.725 114.554 0.033 0.000 2.771 402 T HA 0.580 4.930 4.350 0.000 0.000 0.291 402 T C -0.427 174.257 174.700 -0.026 0.000 0.954 402 T CA -0.412 61.660 62.100 -0.045 0.000 1.045 402 T CB 1.150 69.971 68.868 -0.077 0.000 0.917 402 T HN 0.451 nan 8.240 nan 0.000 0.484 403 V N 3.778 123.642 119.914 -0.084 0.000 2.459 403 V HA 0.470 4.590 4.120 0.000 0.000 0.295 403 V C -0.821 175.270 176.094 -0.005 0.000 1.029 403 V CA -1.055 61.245 62.300 0.000 0.000 0.874 403 V CB 1.463 33.251 31.823 -0.059 0.000 0.985 403 V HN 0.857 nan 8.190 nan 0.000 0.438 404 W N 4.551 125.894 121.300 0.073 0.000 2.551 404 W HA 0.719 5.379 4.660 0.000 0.000 0.330 404 W C -0.540 176.029 176.519 0.083 0.000 1.063 404 W CA -0.570 56.817 57.345 0.069 0.000 1.222 404 W CB 1.747 31.223 29.460 0.027 0.000 1.349 404 W HN 0.395 nan 8.180 nan 0.000 0.536 405 L N 3.491 124.923 121.223 0.348 0.000 2.319 405 L HA 0.654 4.995 4.340 0.000 0.000 0.281 405 L C -0.489 176.500 176.870 0.198 0.000 1.005 405 L CA -0.215 54.776 54.840 0.252 0.000 0.828 405 L CB 1.405 43.637 42.059 0.287 0.000 1.227 405 L HN 0.232 nan 8.230 nan 0.000 0.415 406 S N 1.775 117.538 115.700 0.106 0.000 2.503 406 S HA 0.619 5.089 4.470 0.000 0.000 0.301 406 S C 0.525 175.058 174.600 -0.112 0.000 1.087 406 S CA 0.110 58.315 58.200 0.008 0.000 1.042 406 S CB 1.275 64.466 63.200 -0.016 0.000 1.043 406 S HN 0.816 nan 8.310 nan 0.000 0.489 407 T N 1.377 115.780 114.554 -0.252 0.000 3.215 407 T HA 0.548 4.898 4.350 0.000 0.000 0.271 407 T C 0.537 175.075 174.700 -0.271 0.000 1.012 407 T CA -0.038 61.888 62.100 -0.289 0.000 0.899 407 T CB -0.059 68.467 68.868 -0.571 0.000 1.089 407 T HN 0.733 nan 8.240 nan 0.000 0.552 408 A N 3.255 125.871 122.820 -0.341 0.000 2.483 408 A HA 0.475 4.795 4.320 0.000 0.000 0.238 408 A C -0.700 176.437 177.584 -0.746 0.000 1.070 408 A CA -1.281 50.243 52.037 -0.855 0.000 0.770 408 A CB 0.318 18.917 19.000 -0.668 0.000 1.008 408 A HN 0.289 nan 8.150 nan 0.000 0.497 409 P HA -0.074 nan 4.420 nan 0.000 0.233 409 P C 1.059 178.061 177.300 -0.498 0.000 1.167 409 P CA 1.516 64.163 63.100 -0.754 0.000 0.770 409 P CB -0.261 30.834 31.700 -1.008 0.000 0.837 410 T N -4.188 110.089 114.554 -0.463 0.000 3.118 410 T HA 0.066 4.416 4.350 0.000 0.000 0.260 410 T C 0.748 175.310 174.700 -0.230 0.000 1.139 410 T CA 0.387 62.315 62.100 -0.287 0.000 1.085 410 T CB -0.105 68.617 68.868 -0.243 0.000 0.934 410 T HN 0.023 nan 8.240 nan 0.000 0.518 411 E N 1.667 121.710 120.200 -0.261 0.000 2.249 411 E HA 0.465 4.815 4.350 0.000 0.000 0.263 411 E C -2.799 173.701 176.600 -0.166 0.000 0.950 411 E CA -2.738 53.551 56.400 -0.185 0.000 0.827 411 E CB 0.791 30.387 29.700 -0.173 0.000 1.220 411 E HN 0.076 nan 8.360 nan 0.000 0.411 412 P HA 0.014 nan 4.420 nan 0.000 0.265 412 P C -0.209 177.024 177.300 -0.111 0.000 1.193 412 P CA -0.381 62.664 63.100 -0.092 0.000 0.765 412 P CB 0.256 31.928 31.700 -0.046 0.000 0.823 413 L N 3.986 125.128 121.223 -0.135 0.000 2.525 413 L HA 0.174 4.514 4.340 0.000 0.000 0.278 413 L C 0.725 177.482 176.870 -0.188 0.000 1.218 413 L CA 1.077 55.799 54.840 -0.196 0.000 0.878 413 L CB -0.290 41.642 42.059 -0.212 0.000 1.127 413 L HN 0.573 nan 8.230 nan 0.000 0.492 414 T N 0.670 115.094 114.554 -0.218 0.000 2.905 414 T HA 0.311 4.661 4.350 0.000 0.000 0.283 414 T C 1.093 175.554 174.700 -0.400 0.000 1.031 414 T CA 0.086 62.108 62.100 -0.129 0.000 1.002 414 T CB 0.798 69.770 68.868 0.174 0.000 1.200 414 T HN 0.721 nan 8.240 nan 0.000 0.560 415 H N -0.956 117.878 119.070 -0.393 0.000 2.563 415 H HA 0.018 4.574 4.556 0.000 0.000 0.272 415 H C 0.567 175.813 175.328 -0.136 0.000 1.005 415 H CA 0.214 56.013 56.048 -0.415 0.000 1.171 415 H CB -0.130 29.420 29.762 -0.353 0.000 1.351 415 H HN 0.630 nan 8.280 nan 0.000 0.602 416 W N 0.723 121.809 121.300 -0.357 0.000 3.077 416 W HA 0.069 4.729 4.660 0.000 0.000 0.266 416 W C 0.211 176.928 176.519 0.331 0.000 1.300 416 W CA -0.066 57.316 57.345 0.062 0.000 1.586 416 W CB -0.266 29.225 29.460 0.052 0.000 1.103 416 W HN 0.094 nan 8.180 nan 0.000 0.652 417 Y N -0.582 119.824 120.300 0.177 0.000 2.857 417 Y HA -0.407 4.144 4.550 0.000 0.000 0.463 417 Y C 0.855 176.805 175.900 0.084 0.000 1.175 417 Y CA 1.320 59.451 58.100 0.051 0.000 2.549 417 Y CB -1.589 36.875 38.460 0.007 0.000 1.208 417 Y HN -0.092 nan 8.280 nan 0.000 0.633 418 Q N -1.418 118.553 119.800 0.286 0.000 2.587 418 Q HA 0.782 5.122 4.340 0.000 0.000 0.293 418 Q C -1.604 174.604 176.000 0.347 0.000 1.083 418 Q CA -0.853 55.129 55.803 0.299 0.000 0.792 418 Q CB 2.770 31.610 28.738 0.170 0.000 1.484 418 Q HN 0.347 nan 8.270 nan 0.000 0.446 419 V N 0.874 121.043 119.914 0.426 0.000 2.588 419 V HA 0.619 4.739 4.120 0.000 0.000 0.304 419 V C -0.946 175.386 176.094 0.396 0.000 1.042 419 V CA -0.765 61.732 62.300 0.329 0.000 0.877 419 V CB 1.877 33.875 31.823 0.291 0.000 0.996 419 V HN 0.544 nan 8.190 nan 0.000 0.425 420 R N 2.507 123.147 120.500 0.232 0.000 2.494 420 R HA 0.663 5.003 4.340 0.000 0.000 0.305 420 R C -1.296 175.170 176.300 0.275 0.000 0.959 420 R CA -0.301 55.925 56.100 0.209 0.000 0.864 420 R CB 1.768 31.955 30.300 -0.188 0.000 1.159 420 R HN 0.722 nan 8.270 nan 0.000 0.446 421 C N 4.560 124.103 119.300 0.404 0.000 2.239 421 C HA 0.404 4.864 4.460 0.000 0.000 0.325 421 C C 0.203 175.353 174.990 0.266 0.000 1.231 421 C CA -0.943 58.270 59.018 0.326 0.000 1.652 421 C CB -0.530 27.437 27.740 0.379 0.000 2.284 421 C HN 0.672 nan 8.230 nan 0.000 0.499 422 L N 3.657 125.055 121.223 0.292 0.000 2.397 422 L HA 0.376 4.716 4.340 0.000 0.000 0.271 422 L C -0.099 177.048 176.870 0.462 0.000 1.148 422 L CA -0.095 54.945 54.840 0.334 0.000 0.825 422 L CB 0.299 42.609 42.059 0.419 0.000 1.117 422 L HN 0.461 nan 8.230 nan 0.000 0.456 423 F N 1.374 121.526 119.950 0.337 0.000 2.399 423 F HA 0.157 4.684 4.527 0.000 0.000 0.342 423 F C 1.430 177.405 175.800 0.292 0.000 1.106 423 F CA -0.544 57.593 58.000 0.228 0.000 1.196 423 F CB 0.597 39.616 39.000 0.032 0.000 1.163 423 F HN 0.539 nan 8.300 nan 0.000 0.547 424 Q N 0.410 120.359 119.800 0.248 0.000 2.226 424 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 424 Q C 0.222 176.178 176.000 -0.074 0.000 0.975 424 Q CA 1.090 56.730 55.803 -0.273 0.000 0.866 424 Q CB 0.154 28.755 28.738 -0.228 0.000 0.915 424 Q HN 0.488 nan 8.270 nan 0.000 0.440 425 S N 0.115 115.820 115.700 0.010 0.000 2.575 425 S HA 0.369 4.839 4.470 0.000 0.000 0.278 425 S C -2.677 171.859 174.600 -0.107 0.000 1.139 425 S CA -1.728 56.421 58.200 -0.085 0.000 0.954 425 S CB 1.448 64.598 63.200 -0.084 0.000 1.054 425 S HN -0.078 nan 8.310 nan 0.000 0.483 426 P HA 0.281 nan 4.420 nan 0.000 0.272 426 P C -1.014 176.198 177.300 -0.147 0.000 1.223 426 P CA -0.427 62.519 63.100 -0.256 0.000 0.784 426 P CB 0.509 31.817 31.700 -0.652 0.000 0.923 427 L N 2.255 123.433 121.223 -0.075 0.000 2.295 427 L HA 0.373 4.713 4.340 0.000 0.000 0.285 427 L C 0.506 177.363 176.870 -0.022 0.000 1.035 427 L CA -0.957 53.849 54.840 -0.056 0.000 0.806 427 L CB 0.465 42.485 42.059 -0.064 0.000 1.214 427 L HN 0.291 nan 8.230 nan 0.000 0.426 428 F N 3.416 123.292 119.950 -0.123 0.000 2.438 428 F HA 0.585 5.112 4.527 0.000 0.000 0.356 428 F C 0.161 175.920 175.800 -0.069 0.000 1.099 428 F CA -0.597 57.342 58.000 -0.103 0.000 1.185 428 F CB 0.856 39.805 39.000 -0.084 0.000 1.115 428 F HN 0.461 nan 8.300 nan 0.000 0.526 429 A N 6.658 128.971 122.820 -0.845 0.000 2.449 429 A HA 0.605 4.925 4.320 0.000 0.000 0.302 429 A C -1.085 176.031 177.584 -0.780 0.000 1.048 429 A CA -0.965 50.688 52.037 -0.641 0.000 0.708 429 A CB 1.334 20.156 19.000 -0.297 0.000 1.274 429 A HN 0.692 nan 8.150 nan 0.000 0.410 430 K N 1.173 121.265 120.400 -0.513 0.000 2.098 430 K HA 0.623 4.943 4.320 0.000 0.000 0.258 430 K C 0.271 176.774 176.600 -0.162 0.000 0.973 430 K CA -0.418 55.684 56.287 -0.308 0.000 0.898 430 K CB 1.966 34.357 32.500 -0.181 0.000 1.057 430 K HN 0.897 nan 8.250 nan 0.000 0.447 431 A N 0.704 123.465 122.820 -0.097 0.000 2.567 431 A HA 0.324 4.644 4.320 0.000 0.000 0.240 431 A C 1.173 178.730 177.584 -0.045 0.000 1.053 431 A CA 1.270 53.269 52.037 -0.063 0.000 0.755 431 A CB -0.688 18.287 19.000 -0.042 0.000 0.978 431 A HN 0.955 nan 8.150 nan 0.000 0.507 432 G N 2.046 110.831 108.800 -0.024 0.000 2.234 432 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 432 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 432 G C 0.060 174.969 174.900 0.015 0.000 0.997 432 G CA 0.330 45.435 45.100 0.009 0.000 0.623 432 G HN 0.819 nan 8.290 nan 0.000 0.514 433 D N 0.934 121.319 120.400 -0.024 0.000 2.363 433 D HA 0.538 5.178 4.640 0.000 0.000 0.240 433 D C 0.521 176.805 176.300 -0.026 0.000 1.236 433 D CA 0.762 54.741 54.000 -0.035 0.000 0.927 433 D CB 0.734 41.486 40.800 -0.079 0.000 1.150 433 D HN 0.098 nan 8.370 nan 0.000 0.458 434 T N 0.903 115.428 114.554 -0.048 0.000 2.823 434 T HA 0.468 4.818 4.350 0.000 0.000 0.279 434 T C -0.579 174.109 174.700 -0.020 0.000 0.998 434 T CA -0.573 61.472 62.100 -0.091 0.000 0.994 434 T CB 0.994 69.767 68.868 -0.158 0.000 0.960 434 T HN 0.110 nan 8.240 nan 0.000 0.448 435 L N 4.210 125.471 121.223 0.064 0.000 2.316 435 L HA 0.697 5.037 4.340 0.000 0.000 0.280 435 L C -0.152 176.896 176.870 0.296 0.000 1.006 435 L CA -0.086 54.861 54.840 0.178 0.000 0.836 435 L CB 0.942 43.138 42.059 0.229 0.000 1.221 435 L HN 0.711 nan 8.230 nan 0.000 0.418 436 S N 2.862 118.660 115.700 0.163 0.000 2.599 436 S HA 1.064 5.534 4.470 0.000 0.000 0.294 436 S C -0.219 174.246 174.600 -0.226 0.000 1.094 436 S CA -0.014 58.183 58.200 -0.006 0.000 0.931 436 S CB 2.044 65.171 63.200 -0.121 0.000 1.093 436 S HN 1.223 nan 8.310 nan 0.000 0.488 437 G N 0.466 108.720 108.800 -0.910 0.000 2.452 437 G HA2 0.524 4.484 3.960 0.000 0.000 0.224 437 G HA3 0.524 4.484 3.960 0.000 0.000 0.224 437 G C -0.937 173.187 174.900 -1.294 0.000 1.208 437 G CA 0.021 44.586 45.100 -0.891 0.000 0.946 437 G HN 1.798 nan 8.290 nan 0.000 0.481 438 T N -3.005 111.104 114.554 -0.742 0.000 2.993 438 T HA 0.539 4.889 4.350 0.000 0.000 0.312 438 T C -0.822 173.950 174.700 0.121 0.000 1.115 438 T CA -0.161 61.744 62.100 -0.324 0.000 1.027 438 T CB 1.172 69.934 68.868 -0.177 0.000 1.116 438 T HN 1.755 nan 8.240 nan 0.000 0.464 439 C N 4.488 123.964 119.300 0.293 0.000 2.319 439 C HA 0.847 5.307 4.460 0.000 0.000 0.335 439 C C -0.434 174.611 174.990 0.091 0.000 1.274 439 C CA -0.632 58.562 59.018 0.292 0.000 1.806 439 C CB -0.705 27.297 27.740 0.437 0.000 2.329 439 C HN 0.968 nan 8.230 nan 0.000 0.524 440 L N 6.848 128.107 121.223 0.059 0.000 2.349 440 L HA 0.731 5.071 4.340 0.000 0.000 0.278 440 L C -1.138 175.725 176.870 -0.011 0.000 0.996 440 L CA -0.170 54.667 54.840 -0.005 0.000 0.825 440 L CB 1.400 43.465 42.059 0.010 0.000 1.243 440 L HN 0.674 nan 8.230 nan 0.000 0.412 441 L N 6.416 127.591 121.223 -0.079 0.000 2.287 441 L HA 0.546 4.886 4.340 0.000 0.000 0.287 441 L C -0.639 176.309 176.870 0.131 0.000 1.022 441 L CA -0.188 54.634 54.840 -0.030 0.000 0.814 441 L CB 1.475 43.323 42.059 -0.352 0.000 1.217 441 L HN 0.378 nan 8.230 nan 0.000 0.420 442 I N 3.178 123.875 120.570 0.211 0.000 2.355 442 I HA 0.418 4.588 4.170 0.000 0.000 0.288 442 I C 0.587 176.742 176.117 0.062 0.000 0.999 442 I CA -0.848 60.537 61.300 0.142 0.000 1.163 442 I CB 1.377 39.410 38.000 0.054 0.000 1.316 442 I HN 0.653 nan 8.210 nan 0.000 0.454 443 A N 6.576 129.340 122.820 -0.094 0.000 2.548 443 A HA 0.230 4.550 4.320 0.000 0.000 0.247 443 A C 0.463 177.871 177.584 -0.294 0.000 1.067 443 A CA 0.071 51.802 52.037 -0.510 0.000 0.757 443 A CB -0.442 18.335 19.000 -0.370 0.000 0.996 443 A HN 0.867 nan 8.150 nan 0.000 0.504 444 N N 1.747 120.265 118.700 -0.302 0.000 2.592 444 N HA 0.399 5.139 4.740 0.000 0.000 0.292 444 N C 0.071 175.479 175.510 -0.170 0.000 1.260 444 N CA -0.923 52.023 53.050 -0.174 0.000 0.910 444 N CB 0.598 39.020 38.487 -0.109 0.000 1.257 444 N HN 0.304 nan 8.380 nan 0.000 0.569 445 K N -0.226 120.104 120.400 -0.116 0.000 2.551 445 K HA 0.095 4.415 4.320 0.000 0.000 0.192 445 K C -0.064 176.488 176.600 -0.080 0.000 1.027 445 K CA 0.294 56.523 56.287 -0.097 0.000 1.059 445 K CB -0.128 32.330 32.500 -0.070 0.000 0.831 445 K HN 0.541 nan 8.250 nan 0.000 0.508 446 R N 0.535 120.985 120.500 -0.083 0.000 2.767 446 R HA 0.135 4.475 4.340 0.000 0.000 0.377 446 R C -0.396 175.857 176.300 -0.079 0.000 1.151 446 R CA -0.138 55.927 56.100 -0.059 0.000 1.046 446 R CB 0.231 30.515 30.300 -0.027 0.000 1.404 446 R HN 0.122 nan 8.270 nan 0.000 0.580 447 Q N -0.300 119.422 119.800 -0.131 0.000 2.457 447 Q HA -0.255 4.085 4.340 0.000 0.000 0.283 447 Q C -0.221 175.718 176.000 -0.102 0.000 1.234 447 Q CA 1.156 56.859 55.803 -0.166 0.000 0.877 447 Q CB -1.136 27.446 28.738 -0.260 0.000 1.250 447 Q HN 0.384 nan 8.270 nan 0.000 0.481 448 S N -2.125 113.495 115.700 -0.134 0.000 3.287 448 S HA 0.777 5.247 4.470 0.000 0.000 0.324 448 S C -2.022 172.419 174.600 -0.266 0.000 1.205 448 S CA -0.681 57.500 58.200 -0.033 0.000 1.020 448 S CB 1.090 64.346 63.200 0.092 0.000 1.398 448 S HN 0.239 nan 8.310 nan 0.000 0.679 449 Y N 1.248 121.569 120.300 0.034 0.000 2.457 449 Y HA 0.392 4.942 4.550 0.000 0.000 0.343 449 Y C -0.987 174.918 175.900 0.009 0.000 0.994 449 Y CA -0.911 57.195 58.100 0.011 0.000 1.031 449 Y CB 1.393 39.856 38.460 0.004 0.000 1.246 449 Y HN 0.474 nan 8.280 nan 0.000 0.449 450 D N 4.124 124.603 120.400 0.131 0.000 2.325 450 D HA 0.309 4.949 4.640 0.000 0.000 0.251 450 D C -0.321 176.046 176.300 0.112 0.000 1.196 450 D CA 0.366 54.422 54.000 0.094 0.000 0.866 450 D CB 0.842 41.672 40.800 0.050 0.000 1.101 450 D HN 0.364 nan 8.370 nan 0.000 0.476 451 I N 1.276 121.903 120.570 0.094 0.000 2.412 451 I HA 0.221 4.391 4.170 0.000 0.000 0.296 451 I C 0.388 176.560 176.117 0.092 0.000 0.987 451 I CA -0.699 60.646 61.300 0.076 0.000 1.180 451 I CB 1.550 39.575 38.000 0.041 0.000 1.340 451 I HN 0.208 nan 8.210 nan 0.000 0.455 452 S N 7.113 122.870 115.700 0.096 0.000 2.561 452 S HA 0.737 5.207 4.470 0.000 0.000 0.303 452 S C -0.917 173.779 174.600 0.160 0.000 1.110 452 S CA -0.653 57.615 58.200 0.113 0.000 1.034 452 S CB 1.218 64.465 63.200 0.078 0.000 1.010 452 S HN 0.495 nan 8.310 nan 0.000 0.482 453 I N 3.458 124.157 120.570 0.215 0.000 2.418 453 I HA 0.460 4.630 4.170 0.000 0.000 0.287 453 I C -1.076 175.187 176.117 0.243 0.000 1.008 453 I CA -0.936 60.549 61.300 0.309 0.000 1.104 453 I CB 2.120 40.388 38.000 0.446 0.000 1.264 453 I HN 0.460 nan 8.210 nan 0.000 0.438 454 V N 5.538 125.569 119.914 0.195 0.000 2.409 454 V HA 0.827 4.947 4.120 0.000 0.000 0.291 454 V C -0.048 176.118 176.094 0.120 0.000 1.020 454 V CA -0.421 61.930 62.300 0.084 0.000 0.848 454 V CB 1.512 33.340 31.823 0.009 0.000 0.990 454 V HN 0.815 nan 8.190 nan 0.000 0.430 455 A N 4.596 127.456 122.820 0.066 0.000 2.449 455 A HA 0.897 5.217 4.320 0.000 0.000 0.302 455 A C -0.924 176.643 177.584 -0.028 0.000 1.048 455 A CA -0.631 51.503 52.037 0.161 0.000 0.708 455 A CB 2.081 21.284 19.000 0.339 0.000 1.274 455 A HN 0.816 nan 8.150 nan 0.000 0.410 456 Q N 1.523 121.334 119.800 0.019 0.000 2.315 456 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 456 Q C -1.961 174.038 176.000 -0.002 0.000 1.053 456 Q CA -0.649 55.134 55.803 -0.033 0.000 0.817 456 Q CB 2.219 30.927 28.738 -0.051 0.000 1.326 456 Q HN 0.538 nan 8.270 nan 0.000 0.423 457 V N 4.803 124.702 119.914 -0.025 0.000 2.387 457 V HA 0.025 4.145 4.120 0.000 0.000 0.260 457 V C 0.452 176.529 176.094 -0.028 0.000 1.054 457 V CA -0.039 62.247 62.300 -0.024 0.000 0.967 457 V CB 0.815 32.612 31.823 -0.043 0.000 1.036 457 V HN 0.870 nan 8.190 nan 0.000 0.481 458 D N 3.335 123.719 120.400 -0.028 0.000 2.149 458 D HA -0.188 4.452 4.640 0.000 0.000 0.198 458 D C 1.908 178.192 176.300 -0.026 0.000 0.990 458 D CA 1.321 55.301 54.000 -0.032 0.000 0.839 458 D CB 0.193 40.970 40.800 -0.038 0.000 0.948 458 D HN 0.608 nan 8.370 nan 0.000 0.460 459 Q N -0.451 119.334 119.800 -0.025 0.000 2.167 459 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 459 Q C 2.099 178.093 176.000 -0.011 0.000 0.970 459 Q CA 1.773 57.566 55.803 -0.017 0.000 0.855 459 Q CB -0.237 28.489 28.738 -0.020 0.000 0.911 459 Q HN 0.491 nan 8.270 nan 0.000 0.438 460 T N -6.226 108.321 114.554 -0.011 0.000 2.971 460 T HA 0.376 4.726 4.350 0.000 0.000 0.252 460 T C 1.400 176.094 174.700 -0.009 0.000 1.022 460 T CA 0.299 62.398 62.100 -0.001 0.000 0.980 460 T CB 0.614 69.492 68.868 0.016 0.000 1.044 460 T HN 0.303 nan 8.240 nan 0.000 0.501 461 G N 1.594 110.383 108.800 -0.019 0.000 2.148 461 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 461 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 461 G C 0.110 174.990 174.900 -0.033 0.000 0.981 461 G CA 0.114 45.198 45.100 -0.027 0.000 0.670 461 G HN 0.736 nan 8.290 nan 0.000 0.528 462 S N 0.266 115.947 115.700 -0.032 0.000 2.498 462 S HA 0.426 4.896 4.470 0.000 0.000 0.281 462 S C 0.322 174.875 174.600 -0.077 0.000 1.265 462 S CA 0.444 58.616 58.200 -0.046 0.000 1.071 462 S CB 1.538 64.719 63.200 -0.033 0.000 0.894 462 S HN 0.643 nan 8.310 nan 0.000 0.491 463 K N 1.822 122.165 120.400 -0.095 0.000 2.324 463 K HA 0.504 4.825 4.320 0.000 0.000 0.253 463 K C -0.974 175.518 176.600 -0.180 0.000 0.932 463 K CA -0.477 55.736 56.287 -0.124 0.000 0.799 463 K CB 1.480 33.929 32.500 -0.086 0.000 1.154 463 K HN 0.509 nan 8.250 nan 0.000 0.425 464 S N 1.850 117.379 115.700 -0.285 0.000 2.532 464 S HA 0.477 4.947 4.470 0.000 0.000 0.299 464 S C -1.545 172.904 174.600 -0.253 0.000 1.105 464 S CA -0.514 57.464 58.200 -0.370 0.000 1.018 464 S CB 1.609 64.294 63.200 -0.858 0.000 1.021 464 S HN 0.518 nan 8.310 nan 0.000 0.483 465 S N 3.922 119.551 115.700 -0.118 0.000 2.532 465 S HA 0.668 5.138 4.470 0.000 0.000 0.299 465 S C -1.361 173.270 174.600 0.052 0.000 1.105 465 S CA -0.761 57.427 58.200 -0.020 0.000 1.018 465 S CB 0.444 63.635 63.200 -0.015 0.000 1.021 465 S HN 0.837 nan 8.310 nan 0.000 0.483 466 N N 3.013 121.784 118.700 0.118 0.000 2.331 466 N HA 0.480 5.220 4.740 0.000 0.000 0.280 466 N C -1.973 173.636 175.510 0.166 0.000 1.155 466 N CA -0.636 52.524 53.050 0.183 0.000 0.822 466 N CB 1.688 40.360 38.487 0.308 0.000 1.619 466 N HN 0.280 nan 8.380 nan 0.000 0.476 467 L N 1.593 122.908 121.223 0.153 0.000 2.362 467 L HA 0.602 4.942 4.340 0.000 0.000 0.275 467 L C -0.900 176.049 176.870 0.132 0.000 0.998 467 L CA -0.377 54.537 54.840 0.122 0.000 0.820 467 L CB 1.635 43.748 42.059 0.089 0.000 1.270 467 L HN 0.408 nan 8.230 nan 0.000 0.415 468 L N 2.055 123.347 121.223 0.115 0.000 2.401 468 L HA 0.527 4.867 4.340 0.000 0.000 0.266 468 L C -0.782 176.134 176.870 0.076 0.000 0.991 468 L CA -0.419 54.484 54.840 0.104 0.000 0.818 468 L CB 2.078 44.204 42.059 0.112 0.000 1.321 468 L HN 0.393 nan 8.230 nan 0.000 0.413 469 D N 1.604 122.041 120.400 0.061 0.000 2.467 469 D HA 0.202 4.842 4.640 0.000 0.000 0.220 469 D C 0.607 176.939 176.300 0.054 0.000 1.103 469 D CA -0.335 53.696 54.000 0.051 0.000 0.886 469 D CB 1.183 42.001 40.800 0.029 0.000 1.025 469 D HN 0.382 nan 8.370 nan 0.000 0.514 470 L N 4.095 125.368 121.223 0.083 0.000 2.275 470 L HA -0.014 4.326 4.340 0.000 0.000 0.215 470 L C 1.894 178.841 176.870 0.129 0.000 1.119 470 L CA 1.382 56.286 54.840 0.107 0.000 0.790 470 L CB -0.239 41.915 42.059 0.158 0.000 0.919 470 L HN 0.248 nan 8.230 nan 0.000 0.443 471 K N 0.235 120.698 120.400 0.106 0.000 2.103 471 K HA -0.048 4.272 4.320 0.000 0.000 0.207 471 K C 0.329 176.982 176.600 0.088 0.000 1.048 471 K CA 0.988 57.336 56.287 0.102 0.000 0.930 471 K CB -0.161 32.377 32.500 0.062 0.000 0.716 471 K HN 0.431 nan 8.250 nan 0.000 0.444 472 N N 1.139 119.861 118.700 0.037 0.000 2.886 472 N HA 0.226 4.966 4.740 0.000 0.000 0.285 472 N C -2.677 172.769 175.510 -0.106 0.000 1.706 472 N CA -1.132 51.913 53.050 -0.009 0.000 0.904 472 N CB 1.513 39.996 38.487 -0.005 0.000 1.224 472 N HN 0.045 nan 8.380 nan 0.000 0.488 473 P HA 0.128 nan 4.420 nan 0.000 0.274 473 P C -0.402 176.582 177.300 -0.526 0.000 1.246 473 P CA -0.357 62.493 63.100 -0.416 0.000 0.795 473 P CB 0.543 31.849 31.700 -0.655 0.000 1.006 474 F N 2.211 121.858 119.950 -0.504 0.000 2.375 474 F HA 0.390 4.917 4.527 0.000 0.000 0.362 474 F C -0.878 174.633 175.800 -0.483 0.000 1.129 474 F CA -1.695 56.059 58.000 -0.411 0.000 1.154 474 F CB -0.698 38.182 39.000 -0.199 0.000 1.205 474 F HN 0.044 nan 8.300 nan 0.000 0.513 475 F N 6.732 126.462 119.950 -0.367 0.000 2.464 475 F HA 0.305 4.832 4.527 0.000 0.000 0.353 475 F C 1.568 176.707 175.800 -1.101 0.000 1.191 475 F CA -0.179 57.407 58.000 -0.689 0.000 1.147 475 F CB 0.303 38.954 39.000 -0.583 0.000 1.294 475 F HN 0.554 nan 8.300 nan 0.000 0.583 476 R N 2.663 122.495 120.500 -1.113 0.000 2.246 476 R HA -0.006 4.334 4.340 0.000 0.000 0.199 476 R C 0.097 176.094 176.300 -0.505 0.000 0.984 476 R CA -0.001 55.483 56.100 -1.027 0.000 1.015 476 R CB -0.002 29.750 30.300 -0.913 0.000 0.930 476 R HN 0.585 nan 8.270 nan 0.000 0.475 477 Y N -0.421 119.665 120.300 -0.357 0.000 2.610 477 Y HA 0.254 4.804 4.550 0.000 0.000 0.332 477 Y C 0.194 176.011 175.900 -0.139 0.000 1.201 477 Y CA -0.334 57.603 58.100 -0.272 0.000 1.465 477 Y CB 0.378 38.526 38.460 -0.519 0.000 1.283 477 Y HN -0.249 nan 8.280 nan 0.000 0.563 478 T N 0.000 114.615 114.554 0.102 0.000 3.816 478 T HA 0.000 4.350 4.350 0.000 0.000 0.228 478 T CA 0.000 62.139 62.100 0.066 0.000 1.349 478 T CB 0.000 68.880 68.868 0.021 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658