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 1uik_1_B DATA FIRST_RESID 148 DATA SEQUENCE NPFHFNSKRF QTLFKNQYGH VRVLQRFNKR SQQLQNLRDY RILEFNSKPN DATA SEQUENCE TLLLPHHADA DYLIVILNGT AILTLVNNDD RDSYNLQSGD ALRVPAGTTY DATA SEQUENCE YVVNPDNDEN LRMITLAIPV NKPGRFESFF LSSTQAQQSY LQGFSKNILE DATA SEQUENCE ASYDTKFEEI NKVLFGXXXX XXXXXXXXQE SVIVEISKKQ IRELSKHAKS DATA SEQUENCE SSRKTISSED KPFNLRSRDP IYSNKLGKLF EITPEKNPQL RDLDVFLSVV DATA SEQUENCE DMNEGALFLP HFNSKAIVVL VINEGEANIE LVGIXXXXXX XXXXXXXLEV DATA SEQUENCE RKYRAELSEQ DIFVIPAGYP VVVNATSDLN FFAFGINAEN NQRNFLAGSK DATA SEQUENCE DNVISQIPSQ VQELAFPGSA KDIENLIKSQ SESYFVDA 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 148 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.408 175.510 -0.170 0.000 1.280 148 N CA 0.000 53.116 53.050 0.110 0.000 0.885 148 N CB 0.000 38.650 38.487 0.272 0.000 1.341 149 P HA -0.070 nan 4.420 nan 0.000 0.231 149 P C 0.453 177.291 177.300 -0.770 0.000 1.158 149 P CA 0.826 63.547 63.100 -0.632 0.000 0.763 149 P CB -0.084 31.215 31.700 -0.668 0.000 0.805 150 F N -1.540 118.190 119.950 -0.367 0.000 2.754 150 F HA 0.119 4.646 4.527 0.000 0.000 0.297 150 F C 1.657 177.161 175.800 -0.494 0.000 1.122 150 F CA -0.211 57.483 58.000 -0.510 0.000 1.400 150 F CB -0.420 38.078 39.000 -0.836 0.000 1.117 150 F HN 0.011 nan 8.300 nan 0.000 0.587 151 H N 0.007 118.914 119.070 -0.272 0.000 2.517 151 H HA 0.312 4.868 4.556 0.000 0.000 0.317 151 H C -1.305 173.866 175.328 -0.261 0.000 1.080 151 H CA -0.678 55.377 56.048 0.011 0.000 1.301 151 H CB 0.613 30.502 29.762 0.211 0.000 1.425 151 H HN -0.087 nan 8.280 nan 0.000 0.471 152 F N 5.356 125.489 119.950 0.304 0.000 2.434 152 F HA 0.181 4.708 4.527 0.000 0.000 0.355 152 F C 0.327 176.207 175.800 0.133 0.000 1.115 152 F CA -0.722 57.321 58.000 0.072 0.000 1.010 152 F CB 0.820 39.836 39.000 0.025 0.000 1.234 152 F HN 0.615 nan 8.300 nan 0.000 0.439 153 N N -0.208 118.521 118.700 0.048 0.000 2.538 153 N HA 0.183 4.923 4.740 0.000 0.000 0.292 153 N C 0.999 176.701 175.510 0.319 0.000 1.262 153 N CA -0.551 52.587 53.050 0.146 0.000 0.976 153 N CB 1.043 39.488 38.487 -0.070 0.000 1.161 153 N HN 0.350 nan 8.380 nan 0.000 0.598 154 S N -0.486 115.359 115.700 0.242 0.000 2.420 154 S HA -0.159 4.311 4.470 0.000 0.000 0.237 154 S C 1.341 176.089 174.600 0.248 0.000 1.023 154 S CA 1.315 59.653 58.200 0.231 0.000 0.991 154 S CB -0.453 62.796 63.200 0.083 0.000 0.792 154 S HN 0.517 nan 8.310 nan 0.000 0.488 155 K N -0.089 120.405 120.400 0.156 0.000 2.439 155 K HA 0.092 4.412 4.320 0.000 0.000 0.197 155 K C 1.666 178.329 176.600 0.105 0.000 1.041 155 K CA 0.483 56.831 56.287 0.100 0.000 0.970 155 K CB 0.065 32.587 32.500 0.036 0.000 0.773 155 K HN 0.184 nan 8.250 nan 0.000 0.479 156 R N -0.087 120.503 120.500 0.150 0.000 2.317 156 R HA 0.146 4.486 4.340 0.000 0.000 0.208 156 R C 0.146 176.411 176.300 -0.058 0.000 0.914 156 R CA 0.250 56.385 56.100 0.059 0.000 1.060 156 R CB -0.166 30.207 30.300 0.122 0.000 1.015 156 R HN 0.025 nan 8.270 nan 0.000 0.498 157 F N 0.830 120.799 119.950 0.031 0.000 2.378 157 F HA 0.345 4.872 4.527 0.000 0.000 0.325 157 F C 0.943 176.742 175.800 -0.001 0.000 1.097 157 F CA -0.374 57.627 58.000 0.002 0.000 1.079 157 F CB 0.905 39.904 39.000 -0.001 0.000 1.240 157 F HN -0.309 nan 8.300 nan 0.000 0.519 158 Q N 1.367 121.268 119.800 0.169 0.000 2.325 158 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 158 Q C -1.059 175.003 176.000 0.103 0.000 1.020 158 Q CA -0.479 55.375 55.803 0.085 0.000 0.785 158 Q CB 2.152 30.891 28.738 0.002 0.000 1.259 158 Q HN 0.660 nan 8.270 nan 0.000 0.452 159 T N 4.650 119.271 114.554 0.112 0.000 2.851 159 T HA 0.271 4.621 4.350 0.000 0.000 0.298 159 T C 1.462 176.166 174.700 0.006 0.000 0.977 159 T CA 0.023 62.217 62.100 0.158 0.000 1.126 159 T CB 0.460 69.461 68.868 0.221 0.000 0.916 159 T HN 0.485 nan 8.240 nan 0.000 0.529 160 L N 1.708 122.923 121.223 -0.013 0.000 2.362 160 L HA 0.426 4.766 4.340 0.000 0.000 0.204 160 L C -0.343 176.124 176.870 -0.672 0.000 1.060 160 L CA 0.506 55.160 54.840 -0.310 0.000 0.827 160 L CB 0.286 42.253 42.059 -0.154 0.000 1.027 160 L HN 0.493 nan 8.230 nan 0.000 0.474 161 F N -0.262 119.734 119.950 0.077 0.000 2.596 161 F HA 0.549 5.076 4.527 0.000 0.000 0.311 161 F C -0.341 175.518 175.800 0.098 0.000 1.116 161 F CA -0.846 57.172 58.000 0.029 0.000 0.957 161 F CB 1.891 40.869 39.000 -0.037 0.000 1.250 161 F HN -0.289 nan 8.300 nan 0.000 0.444 162 K N 2.966 123.474 120.400 0.180 0.000 2.557 162 K HA 0.557 4.877 4.320 0.000 0.000 0.261 162 K C -1.752 174.848 176.600 -0.000 0.000 0.932 162 K CA -0.527 55.782 56.287 0.037 0.000 0.829 162 K CB 2.670 35.030 32.500 -0.233 0.000 1.358 162 K HN 1.007 nan 8.250 nan 0.000 0.430 163 N N 0.508 119.202 118.700 -0.011 0.000 3.449 163 N HA -0.017 4.723 4.740 0.000 0.000 0.312 163 N C 0.280 175.727 175.510 -0.105 0.000 1.557 163 N CA -0.783 52.239 53.050 -0.046 0.000 0.864 163 N CB 0.778 39.268 38.487 0.004 0.000 1.799 163 N HN 0.551 nan 8.380 nan 0.000 0.554 164 Q N -0.519 119.143 119.800 -0.229 0.000 2.226 164 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 164 Q C 0.543 176.313 176.000 -0.384 0.000 0.975 164 Q CA 1.495 57.075 55.803 -0.371 0.000 0.866 164 Q CB -0.503 27.889 28.738 -0.575 0.000 0.915 164 Q HN 0.701 nan 8.270 nan 0.000 0.440 165 Y N 0.433 120.746 120.300 0.021 0.000 2.476 165 Y HA 0.360 4.910 4.550 0.000 0.000 0.283 165 Y C 1.285 177.214 175.900 0.048 0.000 1.109 165 Y CA -0.046 58.074 58.100 0.033 0.000 1.246 165 Y CB 0.946 39.433 38.460 0.045 0.000 1.068 165 Y HN 0.241 nan 8.280 nan 0.000 0.552 166 G N -1.585 107.340 108.800 0.209 0.000 2.649 166 G HA2 0.425 4.385 3.960 0.000 0.000 0.290 166 G HA3 0.425 4.385 3.960 0.000 0.000 0.290 166 G C -2.201 172.861 174.900 0.270 0.000 1.426 166 G CA -0.653 44.573 45.100 0.211 0.000 0.794 166 G HN 0.199 nan 8.290 nan 0.000 0.483 167 H N -0.820 118.355 119.070 0.174 0.000 3.096 167 H HA 0.502 5.058 4.556 0.000 0.000 0.335 167 H C -1.594 173.925 175.328 0.317 0.000 0.990 167 H CA -0.574 55.585 56.048 0.185 0.000 1.393 167 H CB 1.998 31.801 29.762 0.069 0.000 1.742 167 H HN 0.372 nan 8.280 nan 0.000 0.501 168 V N 6.698 126.930 119.914 0.530 0.000 2.417 168 V HA 0.453 4.573 4.120 0.000 0.000 0.291 168 V C -0.089 176.145 176.094 0.232 0.000 1.024 168 V CA -0.562 61.977 62.300 0.398 0.000 0.861 168 V CB 1.333 33.410 31.823 0.424 0.000 0.985 168 V HN 0.731 nan 8.190 nan 0.000 0.436 169 R N 3.493 124.056 120.500 0.105 0.000 2.808 169 R HA 0.908 5.249 4.340 0.000 0.000 0.272 169 R C -2.187 174.223 176.300 0.183 0.000 0.995 169 R CA -0.746 55.411 56.100 0.095 0.000 0.917 169 R CB 2.390 32.656 30.300 -0.057 0.000 1.217 169 R HN 0.428 nan 8.270 nan 0.000 0.471 170 V N 2.874 122.894 119.914 0.176 0.000 2.709 170 V HA 0.382 4.502 4.120 0.000 0.000 0.308 170 V C -0.856 175.228 176.094 -0.018 0.000 1.062 170 V CA -1.153 61.220 62.300 0.121 0.000 0.901 170 V CB 1.965 33.847 31.823 0.100 0.000 1.003 170 V HN 0.750 nan 8.190 nan 0.000 0.425 171 L N 6.170 127.250 121.223 -0.240 0.000 2.461 171 L HA 0.374 4.714 4.340 0.000 0.000 0.272 171 L C 0.636 177.217 176.870 -0.482 0.000 1.197 171 L CA 0.532 54.958 54.840 -0.689 0.000 0.836 171 L CB 1.132 42.639 42.059 -0.921 0.000 1.105 171 L HN 0.886 nan 8.230 nan 0.000 0.477 172 Q N 3.971 123.504 119.800 -0.445 0.000 2.492 172 Q HA 0.224 4.564 4.340 0.000 0.000 0.238 172 Q C -0.553 175.228 176.000 -0.365 0.000 1.045 172 Q CA -0.489 55.152 55.803 -0.271 0.000 0.934 172 Q CB 0.262 28.922 28.738 -0.132 0.000 1.276 172 Q HN 0.545 nan 8.270 nan 0.000 0.521 173 R N 0.664 121.044 120.500 -0.200 0.000 2.537 173 R HA -0.045 4.295 4.340 0.000 0.000 0.281 173 R C 0.413 176.638 176.300 -0.125 0.000 0.988 173 R CA 0.002 56.009 56.100 -0.155 0.000 1.077 173 R CB 0.082 30.367 30.300 -0.026 0.000 0.932 173 R HN 0.640 nan 8.270 nan 0.000 0.409 174 F N 1.759 121.669 119.950 -0.067 0.000 2.154 174 F HA -0.231 4.296 4.527 0.000 0.000 0.301 174 F C 2.048 177.903 175.800 0.093 0.000 1.087 174 F CA 1.486 59.468 58.000 -0.030 0.000 1.274 174 F CB -0.194 38.760 39.000 -0.077 0.000 1.009 174 F HN 0.579 nan 8.300 nan 0.000 0.485 175 N N 0.186 119.017 118.700 0.218 0.000 2.327 175 N HA 0.002 4.742 4.740 0.000 0.000 0.231 175 N C 1.173 176.727 175.510 0.074 0.000 1.130 175 N CA 0.123 53.250 53.050 0.128 0.000 0.845 175 N CB 0.121 38.667 38.487 0.099 0.000 1.073 175 N HN 0.207 nan 8.380 nan 0.000 0.496 176 K N 1.899 122.344 120.400 0.075 0.000 1.991 176 K HA 0.059 4.379 4.320 0.000 0.000 0.207 176 K C 1.980 178.587 176.600 0.011 0.000 1.045 176 K CA 1.266 57.572 56.287 0.032 0.000 0.937 176 K CB 0.071 32.585 32.500 0.024 0.000 0.720 176 K HN 0.079 nan 8.250 nan 0.000 0.438 177 R N -0.281 120.220 120.500 0.002 0.000 2.055 177 R HA 0.083 4.423 4.340 0.000 0.000 0.226 177 R C 1.163 177.433 176.300 -0.049 0.000 1.135 177 R CA 1.039 57.114 56.100 -0.043 0.000 0.959 177 R CB -0.285 29.956 30.300 -0.099 0.000 0.854 177 R HN 0.184 nan 8.270 nan 0.000 0.431 178 S N -0.845 114.821 115.700 -0.057 0.000 2.739 178 S HA 0.182 4.652 4.470 0.000 0.000 0.306 178 S C 0.095 174.681 174.600 -0.024 0.000 1.115 178 S CA -0.676 57.484 58.200 -0.066 0.000 0.985 178 S CB 1.942 65.053 63.200 -0.149 0.000 1.133 178 S HN 0.158 nan 8.310 nan 0.000 0.541 179 Q N 0.056 119.844 119.800 -0.020 0.000 2.194 179 Q HA 0.227 4.567 4.340 0.000 0.000 0.214 179 Q C 1.097 177.103 176.000 0.010 0.000 0.838 179 Q CA -0.078 55.729 55.803 0.006 0.000 0.972 179 Q CB 0.385 29.129 28.738 0.011 0.000 1.131 179 Q HN 0.672 nan 8.270 nan 0.000 0.498 180 Q N -0.104 119.687 119.800 -0.015 0.000 2.436 180 Q HA 0.015 4.355 4.340 0.000 0.000 0.209 180 Q C 0.694 176.717 176.000 0.038 0.000 0.965 180 Q CA 0.708 56.518 55.803 0.012 0.000 0.910 180 Q CB 0.424 29.137 28.738 -0.042 0.000 0.980 180 Q HN 0.325 nan 8.270 nan 0.000 0.491 181 L N 0.172 121.414 121.223 0.031 0.000 3.141 181 L HA 0.146 4.486 4.340 0.000 0.000 0.267 181 L C 1.537 178.431 176.870 0.041 0.000 1.281 181 L CA -0.106 54.757 54.840 0.038 0.000 1.037 181 L CB 0.244 42.355 42.059 0.086 0.000 1.407 181 L HN 0.163 nan 8.230 nan 0.000 0.566 182 Q N 0.706 120.528 119.800 0.037 0.000 2.135 182 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 182 Q C 1.097 177.123 176.000 0.044 0.000 0.981 182 Q CA 1.405 57.234 55.803 0.043 0.000 0.856 182 Q CB 0.256 29.015 28.738 0.035 0.000 0.902 182 Q HN 0.503 nan 8.270 nan 0.000 0.425 183 N N -0.066 118.649 118.700 0.024 0.000 2.421 183 N HA 0.031 4.771 4.740 0.000 0.000 0.201 183 N C 0.347 175.888 175.510 0.052 0.000 1.198 183 N CA 0.480 53.550 53.050 0.033 0.000 0.838 183 N CB 0.338 38.833 38.487 0.013 0.000 1.011 183 N HN 0.310 nan 8.380 nan 0.000 0.463 184 L N 0.118 121.367 121.223 0.043 0.000 2.858 184 L HA 0.195 4.535 4.340 0.000 0.000 0.251 184 L C 2.003 179.020 176.870 0.245 0.000 1.149 184 L CA -0.066 54.812 54.840 0.065 0.000 0.955 184 L CB 0.296 42.149 42.059 -0.343 0.000 1.289 184 L HN 0.102 nan 8.230 nan 0.000 0.542 185 R N -0.577 120.024 120.500 0.167 0.000 2.200 185 R HA -0.166 4.174 4.340 0.000 0.000 0.234 185 R C 0.336 176.696 176.300 0.101 0.000 1.127 185 R CA 1.548 57.734 56.100 0.144 0.000 0.989 185 R CB -0.305 30.046 30.300 0.084 0.000 0.869 185 R HN 0.213 nan 8.270 nan 0.000 0.459 186 D N -0.375 120.047 120.400 0.036 0.000 2.340 186 D HA 0.059 4.699 4.640 0.000 0.000 0.220 186 D C -0.434 175.665 176.300 -0.335 0.000 1.039 186 D CA 0.565 54.455 54.000 -0.182 0.000 0.866 186 D CB 0.048 40.637 40.800 -0.352 0.000 0.913 186 D HN 0.229 nan 8.370 nan 0.000 0.523 187 Y N -0.094 120.251 120.300 0.075 0.000 2.487 187 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 187 Y C 0.740 176.734 175.900 0.156 0.000 1.076 187 Y CA -0.934 57.219 58.100 0.088 0.000 1.115 187 Y CB 1.510 40.007 38.460 0.061 0.000 1.235 187 Y HN -0.452 nan 8.280 nan 0.000 0.468 188 R N 1.867 122.483 120.500 0.194 0.000 2.668 188 R HA 0.484 4.824 4.340 0.000 0.000 0.272 188 R C -1.747 174.512 176.300 -0.069 0.000 1.019 188 R CA -0.807 55.293 56.100 -0.000 0.000 0.894 188 R CB 2.321 32.660 30.300 0.065 0.000 1.228 188 R HN 0.585 nan 8.270 nan 0.000 0.460 189 I N 3.165 123.623 120.570 -0.186 0.000 2.354 189 I HA 0.354 4.524 4.170 0.000 0.000 0.292 189 I C -0.306 175.776 176.117 -0.058 0.000 0.989 189 I CA -0.929 60.278 61.300 -0.155 0.000 1.188 189 I CB 1.547 39.460 38.000 -0.145 0.000 1.342 189 I HN 0.334 nan 8.210 nan 0.000 0.457 190 L N 6.789 127.991 121.223 -0.036 0.000 2.329 190 L HA 0.485 4.825 4.340 0.000 0.000 0.279 190 L C -0.255 176.671 176.870 0.093 0.000 1.014 190 L CA -0.158 54.717 54.840 0.059 0.000 0.814 190 L CB 1.644 43.712 42.059 0.014 0.000 1.257 190 L HN 0.654 nan 8.230 nan 0.000 0.424 191 E N 4.150 124.443 120.200 0.156 0.000 2.222 191 E HA 0.426 4.776 4.350 0.000 0.000 0.267 191 E C -2.008 174.720 176.600 0.213 0.000 0.884 191 E CA -0.626 55.858 56.400 0.140 0.000 0.764 191 E CB 1.570 31.311 29.700 0.068 0.000 1.169 191 E HN 0.536 nan 8.360 nan 0.000 0.413 192 F N 3.552 123.514 119.950 0.020 0.000 2.547 192 F HA 0.524 5.051 4.527 0.000 0.000 0.316 192 F C -1.488 174.333 175.800 0.035 0.000 1.121 192 F CA -0.764 57.267 58.000 0.052 0.000 0.911 192 F CB 1.624 40.687 39.000 0.106 0.000 1.179 192 F HN 0.476 nan 8.300 nan 0.000 0.443 193 N N 3.004 121.380 118.700 -0.540 0.000 2.371 193 N HA 0.512 5.252 4.740 0.000 0.000 0.291 193 N C -1.647 173.461 175.510 -0.670 0.000 1.053 193 N CA -0.659 52.086 53.050 -0.508 0.000 0.870 193 N CB 2.268 40.639 38.487 -0.194 0.000 1.503 193 N HN 0.578 nan 8.380 nan 0.000 0.485 194 S N 0.675 116.019 115.700 -0.593 0.000 2.595 194 S HA 0.578 5.048 4.470 0.000 0.000 0.281 194 S C -0.848 173.689 174.600 -0.105 0.000 1.117 194 S CA -1.038 56.968 58.200 -0.323 0.000 0.873 194 S CB 1.873 64.878 63.200 -0.325 0.000 1.108 194 S HN 0.122 nan 8.310 nan 0.000 0.477 195 K N 0.609 121.018 120.400 0.015 0.000 2.120 195 K HA 0.475 4.795 4.320 0.000 0.000 0.245 195 K C -2.729 173.903 176.600 0.054 0.000 1.024 195 K CA -2.146 54.173 56.287 0.053 0.000 0.906 195 K CB -0.243 32.338 32.500 0.135 0.000 1.051 195 K HN 0.400 nan 8.250 nan 0.000 0.491 196 P HA -0.001 nan 4.420 nan 0.000 0.269 196 P C -0.644 176.678 177.300 0.037 0.000 1.209 196 P CA 0.334 63.456 63.100 0.037 0.000 0.776 196 P CB 0.181 31.900 31.700 0.032 0.000 0.876 197 N N -1.198 117.517 118.700 0.024 0.000 2.727 197 N HA -0.123 4.617 4.740 0.000 0.000 0.251 197 N C -0.533 174.958 175.510 -0.032 0.000 1.040 197 N CA 0.620 53.671 53.050 0.001 0.000 0.712 197 N CB -1.173 37.309 38.487 -0.010 0.000 0.912 197 N HN 0.587 nan 8.380 nan 0.000 0.545 198 T N -2.177 112.381 114.554 0.006 0.000 2.901 198 T HA 0.746 5.096 4.350 0.000 0.000 0.293 198 T C -0.576 174.163 174.700 0.066 0.000 1.084 198 T CA -1.000 61.096 62.100 -0.008 0.000 1.008 198 T CB 2.807 71.708 68.868 0.056 0.000 1.170 198 T HN 0.170 nan 8.240 nan 0.000 0.509 199 L N 1.261 122.518 121.223 0.056 0.000 2.410 199 L HA 0.665 5.006 4.340 0.000 0.000 0.270 199 L C -1.396 175.551 176.870 0.129 0.000 0.983 199 L CA -1.029 53.871 54.840 0.099 0.000 0.822 199 L CB 1.815 43.882 42.059 0.012 0.000 1.285 199 L HN 0.880 nan 8.230 nan 0.000 0.409 200 L N 5.967 127.298 121.223 0.180 0.000 2.260 200 L HA 0.426 4.766 4.340 0.000 0.000 0.289 200 L C -0.516 176.432 176.870 0.130 0.000 1.057 200 L CA -0.644 54.264 54.840 0.114 0.000 0.811 200 L CB 0.827 42.866 42.059 -0.034 0.000 1.184 200 L HN 0.720 nan 8.230 nan 0.000 0.429 201 L N 7.279 128.574 121.223 0.121 0.000 2.506 201 L HA 0.133 4.473 4.340 0.000 0.000 0.281 201 L C -1.735 175.287 176.870 0.253 0.000 1.228 201 L CA -1.528 53.401 54.840 0.149 0.000 0.850 201 L CB -0.059 42.065 42.059 0.108 0.000 1.110 201 L HN 0.483 nan 8.230 nan 0.000 0.496 202 P HA -0.026 nan 4.420 nan 0.000 0.262 202 P C -1.015 176.335 177.300 0.084 0.000 1.182 202 P CA 0.680 63.852 63.100 0.120 0.000 0.761 202 P CB 0.297 32.090 31.700 0.154 0.000 0.795 203 H N 0.998 119.899 119.070 -0.281 0.000 2.967 203 H HA 0.425 4.981 4.556 0.000 0.000 0.318 203 H C -1.074 174.179 175.328 -0.125 0.000 1.375 203 H CA -0.742 55.099 56.048 -0.344 0.000 1.132 203 H CB 1.264 30.281 29.762 -1.242 0.000 1.848 203 H HN 0.644 nan 8.280 nan 0.000 0.524 204 H N 0.630 119.662 119.070 -0.063 0.000 2.907 204 H HA 0.873 5.429 4.556 0.000 0.000 0.361 204 H C -1.512 173.886 175.328 0.117 0.000 1.194 204 H CA -0.732 55.292 56.048 -0.040 0.000 1.152 204 H CB 2.063 31.799 29.762 -0.044 0.000 1.867 204 H HN 0.874 nan 8.280 nan 0.000 0.561 205 A N 1.098 123.950 122.820 0.054 0.000 2.454 205 A HA 0.285 4.605 4.320 0.000 0.000 0.302 205 A C -0.732 176.889 177.584 0.062 0.000 1.079 205 A CA -0.504 51.592 52.037 0.099 0.000 0.731 205 A CB 1.270 20.273 19.000 0.006 0.000 1.299 205 A HN 0.815 nan 8.150 nan 0.000 0.413 206 D N 0.638 121.151 120.400 0.188 0.000 3.057 206 D HA 0.499 5.139 4.640 0.000 0.000 0.246 206 D C -0.155 176.167 176.300 0.037 0.000 1.238 206 D CA 0.395 54.457 54.000 0.104 0.000 0.949 206 D CB 0.165 41.065 40.800 0.167 0.000 1.086 206 D HN 0.865 nan 8.370 nan 0.000 0.487 207 A N 0.578 123.326 122.820 -0.119 0.000 2.577 207 A HA 0.354 4.674 4.320 0.000 0.000 0.297 207 A C -1.156 176.279 177.584 -0.247 0.000 1.060 207 A CA -0.937 50.984 52.037 -0.194 0.000 0.697 207 A CB 1.598 20.391 19.000 -0.345 0.000 1.281 207 A HN 0.103 nan 8.150 nan 0.000 0.402 208 D N 0.753 121.080 120.400 -0.121 0.000 2.382 208 D HA 0.352 4.992 4.640 0.000 0.000 0.245 208 D C -0.864 175.506 176.300 0.117 0.000 1.120 208 D CA 1.046 55.012 54.000 -0.057 0.000 0.890 208 D CB 0.270 41.052 40.800 -0.029 0.000 1.201 208 D HN 0.423 nan 8.370 nan 0.000 0.433 209 Y N 1.921 122.162 120.300 -0.097 0.000 2.446 209 Y HA 0.395 4.945 4.550 0.000 0.000 0.345 209 Y C -0.227 175.638 175.900 -0.059 0.000 0.984 209 Y CA -1.424 56.616 58.100 -0.099 0.000 1.058 209 Y CB 2.063 40.438 38.460 -0.141 0.000 1.220 209 Y HN 0.173 nan 8.280 nan 0.000 0.455 210 L N 5.651 126.923 121.223 0.082 0.000 2.388 210 L HA 0.516 4.856 4.340 0.000 0.000 0.267 210 L C -1.316 175.587 176.870 0.056 0.000 0.995 210 L CA -0.336 54.557 54.840 0.089 0.000 0.864 210 L CB 0.573 42.733 42.059 0.168 0.000 1.216 210 L HN 0.433 nan 8.230 nan 0.000 0.430 211 I N 5.273 125.839 120.570 -0.007 0.000 2.365 211 I HA 0.483 4.653 4.170 0.000 0.000 0.291 211 I C -0.571 175.526 176.117 -0.034 0.000 1.004 211 I CA -0.811 60.472 61.300 -0.028 0.000 1.311 211 I CB 1.557 39.515 38.000 -0.069 0.000 1.401 211 I HN 0.231 nan 8.210 nan 0.000 0.491 212 V N 6.729 126.647 119.914 0.007 0.000 2.588 212 V HA 0.394 4.514 4.120 0.000 0.000 0.304 212 V C -0.054 175.981 176.094 -0.097 0.000 1.042 212 V CA -0.670 61.594 62.300 -0.060 0.000 0.877 212 V CB 2.270 34.054 31.823 -0.065 0.000 0.996 212 V HN 0.413 nan 8.190 nan 0.000 0.425 213 I N 5.564 126.071 120.570 -0.105 0.000 2.312 213 I HA 0.269 4.439 4.170 0.000 0.000 0.291 213 I C 0.951 176.955 176.117 -0.188 0.000 1.031 213 I CA 0.173 61.415 61.300 -0.097 0.000 1.293 213 I CB 1.287 39.263 38.000 -0.039 0.000 1.403 213 I HN 0.593 nan 8.210 nan 0.000 0.484 214 L N 5.146 126.196 121.223 -0.287 0.000 2.168 214 L HA 0.118 4.458 4.340 0.000 0.000 0.203 214 L C 0.285 177.096 176.870 -0.099 0.000 1.078 214 L CA 0.807 55.395 54.840 -0.420 0.000 0.780 214 L CB -0.136 41.597 42.059 -0.544 0.000 0.939 214 L HN 0.586 nan 8.230 nan 0.000 0.451 215 N N -0.651 118.006 118.700 -0.072 0.000 2.242 215 N HA 0.532 5.272 4.740 0.000 0.000 0.292 215 N C 0.051 175.550 175.510 -0.019 0.000 1.125 215 N CA 0.557 53.593 53.050 -0.022 0.000 0.783 215 N CB 2.303 40.778 38.487 -0.022 0.000 1.558 215 N HN 0.215 nan 8.380 nan 0.000 0.472 216 G N 0.280 109.078 108.800 -0.004 0.000 2.542 216 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 216 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 216 G C -1.036 173.870 174.900 0.011 0.000 1.286 216 G CA -0.168 44.933 45.100 0.002 0.000 0.904 216 G HN 0.698 nan 8.290 nan 0.000 0.577 217 T N 0.005 114.572 114.554 0.022 0.000 2.903 217 T HA 0.890 5.240 4.350 0.000 0.000 0.299 217 T C -0.142 174.592 174.700 0.057 0.000 1.093 217 T CA 0.658 62.778 62.100 0.035 0.000 1.002 217 T CB 1.765 70.652 68.868 0.033 0.000 1.127 217 T HN 2.202 nan 8.240 nan 0.000 0.488 218 A N 1.846 124.710 122.820 0.072 0.000 2.594 218 A HA 0.778 5.098 4.320 0.000 0.000 0.295 218 A C -1.737 175.913 177.584 0.109 0.000 1.071 218 A CA -0.665 51.436 52.037 0.107 0.000 0.685 218 A CB 1.201 20.282 19.000 0.135 0.000 1.285 218 A HN 0.649 nan 8.150 nan 0.000 0.405 219 I N 2.334 122.982 120.570 0.128 0.000 2.359 219 I HA 0.319 4.489 4.170 0.000 0.000 0.284 219 I C -0.456 175.736 176.117 0.125 0.000 1.018 219 I CA -0.195 61.175 61.300 0.118 0.000 1.173 219 I CB 0.880 38.952 38.000 0.120 0.000 1.326 219 I HN 0.616 nan 8.210 nan 0.000 0.462 220 L N 6.727 128.023 121.223 0.121 0.000 2.272 220 L HA 0.475 4.815 4.340 0.000 0.000 0.289 220 L C -0.382 176.508 176.870 0.033 0.000 1.032 220 L CA -0.020 54.888 54.840 0.112 0.000 0.810 220 L CB 1.174 43.313 42.059 0.133 0.000 1.205 220 L HN 0.534 nan 8.230 nan 0.000 0.422 221 T N 6.190 120.618 114.554 -0.211 0.000 2.791 221 T HA 0.436 4.786 4.350 0.000 0.000 0.288 221 T C -0.155 174.397 174.700 -0.246 0.000 0.999 221 T CA -0.365 61.516 62.100 -0.366 0.000 0.952 221 T CB 0.920 69.257 68.868 -0.884 0.000 0.938 221 T HN 0.388 nan 8.240 nan 0.000 0.444 222 L N 3.566 124.767 121.223 -0.037 0.000 2.265 222 L HA 0.498 4.838 4.340 0.000 0.000 0.288 222 L C -0.201 176.678 176.870 0.017 0.000 1.058 222 L CA -0.947 53.914 54.840 0.036 0.000 0.809 222 L CB 1.008 43.119 42.059 0.087 0.000 1.179 222 L HN 0.326 nan 8.230 nan 0.000 0.429 223 V N 4.007 123.948 119.914 0.046 0.000 2.304 223 V HA 0.246 4.366 4.120 0.000 0.000 0.269 223 V C 0.284 176.407 176.094 0.048 0.000 1.036 223 V CA -0.724 61.614 62.300 0.063 0.000 0.840 223 V CB 0.707 32.601 31.823 0.118 0.000 1.036 223 V HN 0.707 nan 8.190 nan 0.000 0.466 224 N N 3.369 122.087 118.700 0.031 0.000 2.413 224 N HA 0.143 4.883 4.740 0.000 0.000 0.266 224 N C 1.243 176.762 175.510 0.015 0.000 1.238 224 N CA -0.239 52.821 53.050 0.015 0.000 0.972 224 N CB 0.725 39.218 38.487 0.009 0.000 1.210 224 N HN 0.761 nan 8.380 nan 0.000 0.547 225 N N -0.591 118.110 118.700 0.002 0.000 2.459 225 N HA -0.130 4.610 4.740 0.000 0.000 0.181 225 N C -0.065 175.449 175.510 0.006 0.000 1.046 225 N CA 0.707 53.759 53.050 0.003 0.000 0.904 225 N CB 0.047 38.528 38.487 -0.011 0.000 0.964 225 N HN 0.510 nan 8.380 nan 0.000 0.444 226 D N -0.364 120.038 120.400 0.004 0.000 2.500 226 D HA 0.035 4.675 4.640 0.000 0.000 0.218 226 D C -0.223 176.079 176.300 0.003 0.000 1.140 226 D CA -0.059 53.942 54.000 0.002 0.000 0.830 226 D CB 0.206 41.004 40.800 -0.003 0.000 1.055 226 D HN 0.403 nan 8.370 nan 0.000 0.512 227 D N -0.866 119.539 120.400 0.007 0.000 2.827 227 D HA 0.277 4.917 4.640 0.000 0.000 0.336 227 D C -0.981 175.325 176.300 0.011 0.000 1.374 227 D CA -0.612 53.391 54.000 0.005 0.000 0.794 227 D CB 0.834 41.629 40.800 -0.007 0.000 1.364 227 D HN -0.089 nan 8.370 nan 0.000 0.464 228 R N -0.805 119.695 120.500 0.001 0.000 2.803 228 R HA 0.648 4.988 4.340 0.000 0.000 0.276 228 R C -1.254 175.021 176.300 -0.042 0.000 0.978 228 R CA -0.923 55.175 56.100 -0.004 0.000 0.939 228 R CB 1.549 31.857 30.300 0.013 0.000 1.179 228 R HN 0.361 nan 8.270 nan 0.000 0.472 229 D N 0.508 120.873 120.400 -0.060 0.000 2.542 229 D HA 0.189 4.829 4.640 0.000 0.000 0.252 229 D C -1.234 174.894 176.300 -0.287 0.000 1.222 229 D CA -0.062 53.844 54.000 -0.158 0.000 0.895 229 D CB 2.237 43.053 40.800 0.028 0.000 1.207 229 D HN 0.205 nan 8.370 nan 0.000 0.558 230 S N 2.057 117.478 115.700 -0.465 0.000 2.501 230 S HA 0.675 5.145 4.470 0.000 0.000 0.301 230 S C -1.370 172.852 174.600 -0.631 0.000 1.096 230 S CA -0.469 57.509 58.200 -0.370 0.000 1.063 230 S CB 0.547 63.657 63.200 -0.151 0.000 1.042 230 S HN 0.235 nan 8.310 nan 0.000 0.494 231 Y N 2.390 122.687 120.300 -0.004 0.000 2.457 231 Y HA 0.408 4.958 4.550 0.000 0.000 0.343 231 Y C 0.218 176.126 175.900 0.012 0.000 0.994 231 Y CA -1.059 57.044 58.100 0.006 0.000 1.031 231 Y CB 1.293 39.749 38.460 -0.006 0.000 1.246 231 Y HN 0.567 nan 8.280 nan 0.000 0.449 232 N N 4.370 123.162 118.700 0.154 0.000 2.437 232 N HA 0.319 5.059 4.740 0.000 0.000 0.243 232 N C -1.617 173.950 175.510 0.095 0.000 1.041 232 N CA -0.026 53.083 53.050 0.100 0.000 0.940 232 N CB 0.454 38.980 38.487 0.065 0.000 1.133 232 N HN 0.723 nan 8.380 nan 0.000 0.506 233 L N 2.551 123.822 121.223 0.079 0.000 2.307 233 L HA 0.432 4.772 4.340 0.000 0.000 0.284 233 L C 0.533 177.420 176.870 0.028 0.000 1.023 233 L CA -0.635 54.230 54.840 0.042 0.000 0.810 233 L CB 1.793 43.867 42.059 0.026 0.000 1.231 233 L HN 0.364 nan 8.230 nan 0.000 0.423 234 Q N 0.628 120.434 119.800 0.010 0.000 2.572 234 Q HA 0.352 4.692 4.340 0.000 0.000 0.284 234 Q C -0.551 175.447 176.000 -0.004 0.000 1.091 234 Q CA -0.937 54.870 55.803 0.006 0.000 0.840 234 Q CB 2.234 30.976 28.738 0.006 0.000 1.433 234 Q HN 0.574 nan 8.270 nan 0.000 0.471 235 S N -0.511 115.190 115.700 0.002 0.000 2.626 235 S HA 0.156 4.626 4.470 0.000 0.000 0.303 235 S C 0.960 175.574 174.600 0.023 0.000 1.256 235 S CA 1.528 59.740 58.200 0.020 0.000 1.069 235 S CB -0.541 62.675 63.200 0.027 0.000 0.807 235 S HN 0.860 nan 8.310 nan 0.000 0.500 236 G N 4.053 112.907 108.800 0.089 0.000 2.179 236 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 236 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 236 G C -0.242 174.652 174.900 -0.011 0.000 0.977 236 G CA 0.169 45.326 45.100 0.094 0.000 0.641 236 G HN 0.686 nan 8.290 nan 0.000 0.533 237 D N 0.978 121.346 120.400 -0.053 0.000 2.304 237 D HA 0.692 5.332 4.640 0.000 0.000 0.247 237 D C 0.499 176.659 176.300 -0.233 0.000 1.089 237 D CA 1.084 55.003 54.000 -0.135 0.000 0.910 237 D CB 1.476 42.219 40.800 -0.095 0.000 1.199 237 D HN 0.841 nan 8.370 nan 0.000 0.426 238 A N 1.551 124.084 122.820 -0.479 0.000 2.498 238 A HA 0.735 5.056 4.320 0.000 0.000 0.298 238 A C -1.641 175.504 177.584 -0.731 0.000 1.075 238 A CA -0.584 51.084 52.037 -0.615 0.000 0.714 238 A CB 1.432 19.959 19.000 -0.789 0.000 1.299 238 A HN 0.395 nan 8.150 nan 0.000 0.407 239 L N 0.920 121.893 121.223 -0.417 0.000 2.513 239 L HA 0.585 4.925 4.340 0.000 0.000 0.261 239 L C -0.629 176.165 176.870 -0.128 0.000 0.945 239 L CA -0.333 54.336 54.840 -0.285 0.000 0.848 239 L CB 1.926 43.795 42.059 -0.318 0.000 1.334 239 L HN 0.792 nan 8.230 nan 0.000 0.407 240 R N 3.939 124.420 120.500 -0.032 0.000 2.265 240 R HA 0.669 5.009 4.340 0.000 0.000 0.319 240 R C -1.833 174.444 176.300 -0.038 0.000 1.006 240 R CA -0.369 55.740 56.100 0.015 0.000 0.880 240 R CB 1.189 31.537 30.300 0.080 0.000 1.077 240 R HN 0.525 nan 8.270 nan 0.000 0.454 241 V N 7.871 127.763 119.914 -0.036 0.000 2.350 241 V HA 0.306 4.427 4.120 0.000 0.000 0.285 241 V C -2.119 173.923 176.094 -0.087 0.000 1.014 241 V CA -2.150 60.092 62.300 -0.096 0.000 0.831 241 V CB 1.553 33.256 31.823 -0.200 0.000 1.000 241 V HN 0.736 nan 8.190 nan 0.000 0.433 242 P HA 0.113 nan 4.420 nan 0.000 0.267 242 P C 0.000 177.219 177.300 -0.135 0.000 1.201 242 P CA 0.190 63.241 63.100 -0.082 0.000 0.775 242 P CB 0.517 32.181 31.700 -0.059 0.000 0.854 243 A N 2.544 125.283 122.820 -0.134 0.000 2.483 243 A HA 0.424 4.744 4.320 0.000 0.000 0.238 243 A C 1.498 179.009 177.584 -0.122 0.000 1.070 243 A CA 0.638 52.578 52.037 -0.161 0.000 0.770 243 A CB -1.312 17.615 19.000 -0.121 0.000 1.008 243 A HN 0.893 nan 8.150 nan 0.000 0.497 244 G N 1.208 109.951 108.800 -0.095 0.000 2.148 244 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 244 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 244 G C 0.295 175.115 174.900 -0.134 0.000 0.981 244 G CA 0.562 45.594 45.100 -0.114 0.000 0.670 244 G HN 1.253 nan 8.290 nan 0.000 0.528 245 T N 1.911 116.423 114.554 -0.070 0.000 2.744 245 T HA 0.533 4.883 4.350 0.000 0.000 0.291 245 T C 0.539 175.290 174.700 0.086 0.000 0.957 245 T CA 0.204 62.285 62.100 -0.030 0.000 1.002 245 T CB 1.463 70.297 68.868 -0.056 0.000 0.919 245 T HN 0.215 nan 8.240 nan 0.000 0.468 246 T N 4.711 119.315 114.554 0.083 0.000 2.884 246 T HA 0.466 4.816 4.350 0.000 0.000 0.298 246 T C -0.575 174.234 174.700 0.182 0.000 0.998 246 T CA -0.077 62.102 62.100 0.131 0.000 1.124 246 T CB -0.103 68.834 68.868 0.115 0.000 0.931 246 T HN 0.658 nan 8.240 nan 0.000 0.531 247 Y N 0.557 120.793 120.300 -0.106 0.000 2.677 247 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 247 Y C -1.736 174.150 175.900 -0.024 0.000 1.196 247 Y CA -2.284 55.743 58.100 -0.121 0.000 1.059 247 Y CB 0.825 39.196 38.460 -0.149 0.000 1.315 247 Y HN 0.724 nan 8.280 nan 0.000 0.455 248 Y N -0.693 119.565 120.300 -0.069 0.000 2.581 248 Y HA 0.890 5.440 4.550 0.000 0.000 0.345 248 Y C -1.964 173.996 175.900 0.101 0.000 1.036 248 Y CA -1.873 56.176 58.100 -0.085 0.000 1.042 248 Y CB 1.771 40.226 38.460 -0.007 0.000 1.289 248 Y HN 0.539 nan 8.280 nan 0.000 0.471 249 V N 2.942 123.038 119.914 0.304 0.000 2.487 249 V HA 0.547 4.667 4.120 0.000 0.000 0.298 249 V C -0.754 175.535 176.094 0.325 0.000 1.028 249 V CA -0.839 61.644 62.300 0.304 0.000 0.860 249 V CB 1.480 33.489 31.823 0.309 0.000 0.991 249 V HN 0.739 nan 8.190 nan 0.000 0.427 250 V N 4.076 124.163 119.914 0.288 0.000 2.459 250 V HA 0.395 4.515 4.120 0.000 0.000 0.295 250 V C 0.137 176.340 176.094 0.182 0.000 1.029 250 V CA -0.643 61.793 62.300 0.227 0.000 0.874 250 V CB 1.777 33.724 31.823 0.206 0.000 0.985 250 V HN 0.948 nan 8.190 nan 0.000 0.438 251 N N 6.430 125.220 118.700 0.150 0.000 2.589 251 N HA 0.299 5.039 4.740 0.000 0.000 0.232 251 N C -1.710 173.843 175.510 0.073 0.000 1.015 251 N CA -1.643 51.469 53.050 0.104 0.000 0.931 251 N CB 1.634 40.169 38.487 0.079 0.000 1.150 251 N HN 0.415 nan 8.380 nan 0.000 0.512 252 P HA 0.006 nan 4.420 nan 0.000 0.241 252 P C -0.227 177.093 177.300 0.034 0.000 1.191 252 P CA 0.367 63.496 63.100 0.049 0.000 0.771 252 P CB 0.284 32.015 31.700 0.051 0.000 0.929 253 D N 0.114 120.533 120.400 0.033 0.000 2.372 253 D HA 0.070 4.710 4.640 0.000 0.000 0.243 253 D C 1.019 177.331 176.300 0.021 0.000 1.121 253 D CA 0.076 54.090 54.000 0.023 0.000 0.898 253 D CB 0.333 41.145 40.800 0.020 0.000 1.202 253 D HN -0.096 nan 8.370 nan 0.000 0.428 254 N N 1.151 119.861 118.700 0.017 0.000 2.422 254 N HA 0.015 4.755 4.740 0.000 0.000 0.181 254 N C -0.033 175.487 175.510 0.017 0.000 1.080 254 N CA 0.254 53.313 53.050 0.016 0.000 0.893 254 N CB 0.614 39.108 38.487 0.013 0.000 0.973 254 N HN 0.396 nan 8.380 nan 0.000 0.456 255 D N -0.381 120.028 120.400 0.015 0.000 2.348 255 D HA 0.057 4.697 4.640 0.000 0.000 0.283 255 D C -0.122 176.185 176.300 0.011 0.000 1.096 255 D CA 0.203 54.211 54.000 0.013 0.000 0.863 255 D CB 0.702 41.508 40.800 0.011 0.000 1.465 255 D HN 0.125 nan 8.370 nan 0.000 0.515 256 E N 1.675 121.881 120.200 0.010 0.000 2.283 256 E HA 0.265 4.615 4.350 0.000 0.000 0.278 256 E C -0.390 176.210 176.600 -0.001 0.000 1.027 256 E CA -0.218 56.184 56.400 0.004 0.000 0.843 256 E CB 1.352 31.055 29.700 0.004 0.000 1.062 256 E HN 0.076 nan 8.360 nan 0.000 0.401 257 N N 1.883 120.576 118.700 -0.012 0.000 2.530 257 N HA 0.132 4.872 4.740 0.000 0.000 0.273 257 N C -0.742 174.738 175.510 -0.048 0.000 1.173 257 N CA -0.471 52.559 53.050 -0.032 0.000 0.967 257 N CB 0.657 39.121 38.487 -0.039 0.000 1.109 257 N HN 0.188 nan 8.380 nan 0.000 0.453 258 L N 1.894 123.066 121.223 -0.084 0.000 2.307 258 L HA 0.405 4.745 4.340 0.000 0.000 0.282 258 L C -0.332 176.447 176.870 -0.151 0.000 1.051 258 L CA -0.264 54.523 54.840 -0.089 0.000 0.804 258 L CB 0.867 42.888 42.059 -0.064 0.000 1.197 258 L HN 0.525 nan 8.230 nan 0.000 0.431 259 R N 6.104 126.546 120.500 -0.096 0.000 2.473 259 R HA 0.591 4.931 4.340 0.000 0.000 0.303 259 R C -1.658 174.609 176.300 -0.055 0.000 1.002 259 R CA -0.500 55.540 56.100 -0.101 0.000 0.884 259 R CB 0.953 31.197 30.300 -0.094 0.000 1.173 259 R HN 0.793 nan 8.270 nan 0.000 0.464 260 M N 5.259 124.873 119.600 0.024 0.000 2.383 260 M HA 0.482 4.962 4.480 0.000 0.000 0.325 260 M C -0.702 175.644 176.300 0.077 0.000 1.092 260 M CA -1.001 54.346 55.300 0.078 0.000 0.961 260 M CB 2.053 34.788 32.600 0.225 0.000 1.672 260 M HN 0.381 nan 8.290 nan 0.000 0.438 261 I N 1.638 122.235 120.570 0.045 0.000 2.530 261 I HA 0.493 4.663 4.170 0.000 0.000 0.297 261 I C -0.379 175.790 176.117 0.087 0.000 1.011 261 I CA -0.306 61.050 61.300 0.093 0.000 1.107 261 I CB 2.306 40.404 38.000 0.163 0.000 1.285 261 I HN 0.620 nan 8.210 nan 0.000 0.436 262 T N 6.247 120.784 114.554 -0.027 0.000 2.879 262 T HA 0.400 4.750 4.350 0.000 0.000 0.290 262 T C -0.642 173.864 174.700 -0.325 0.000 0.993 262 T CA -0.401 61.587 62.100 -0.187 0.000 0.975 262 T CB 1.853 70.475 68.868 -0.410 0.000 0.981 262 T HN 0.325 nan 8.240 nan 0.000 0.439 263 L N 4.004 125.000 121.223 -0.379 0.000 2.265 263 L HA 0.804 5.144 4.340 0.000 0.000 0.288 263 L C -0.221 176.534 176.870 -0.191 0.000 1.058 263 L CA -0.120 54.462 54.840 -0.431 0.000 0.809 263 L CB 0.140 41.867 42.059 -0.552 0.000 1.179 263 L HN 0.758 nan 8.230 nan 0.000 0.429 264 A N 5.621 128.353 122.820 -0.146 0.000 2.350 264 A HA 0.822 5.142 4.320 0.000 0.000 0.324 264 A C -0.979 176.546 177.584 -0.098 0.000 1.118 264 A CA -0.485 51.492 52.037 -0.100 0.000 0.783 264 A CB 0.916 19.748 19.000 -0.280 0.000 1.236 264 A HN 0.608 nan 8.150 nan 0.000 0.457 265 I N 2.915 123.413 120.570 -0.119 0.000 2.537 265 I HA 0.309 4.479 4.170 0.000 0.000 0.276 265 I C -2.521 173.485 176.117 -0.185 0.000 1.063 265 I CA -1.668 59.496 61.300 -0.227 0.000 1.144 265 I CB 1.513 39.368 38.000 -0.241 0.000 1.252 265 I HN 0.309 nan 8.210 nan 0.000 0.480 266 P HA 0.043 nan 4.420 nan 0.000 0.266 266 P C 0.899 178.170 177.300 -0.049 0.000 1.195 266 P CA 0.078 63.132 63.100 -0.076 0.000 0.768 266 P CB 1.022 32.751 31.700 0.047 0.000 0.838 267 V N 2.855 122.761 119.914 -0.014 0.000 2.492 267 V HA -0.107 4.013 4.120 0.000 0.000 0.241 267 V C 1.606 177.703 176.094 0.004 0.000 1.041 267 V CA 1.708 63.998 62.300 -0.017 0.000 1.057 267 V CB -1.069 30.743 31.823 -0.019 0.000 0.711 267 V HN 0.501 nan 8.190 nan 0.000 0.468 268 N N -0.287 118.434 118.700 0.035 0.000 2.300 268 N HA 0.021 4.761 4.740 0.000 0.000 0.179 268 N C 0.318 175.849 175.510 0.035 0.000 1.016 268 N CA 0.740 53.813 53.050 0.037 0.000 0.876 268 N CB 0.186 38.708 38.487 0.060 0.000 0.979 268 N HN 0.425 nan 8.380 nan 0.000 0.432 269 K N 0.027 120.455 120.400 0.048 0.000 2.464 269 K HA 0.369 4.689 4.320 0.000 0.000 0.253 269 K C -2.937 173.684 176.600 0.036 0.000 0.933 269 K CA -2.003 54.308 56.287 0.040 0.000 0.801 269 K CB 2.587 35.117 32.500 0.051 0.000 1.271 269 K HN -0.273 nan 8.250 nan 0.000 0.430 270 P HA -0.004 nan 4.420 nan 0.000 0.261 270 P C 0.501 177.822 177.300 0.034 0.000 1.203 270 P CA 0.888 63.991 63.100 0.005 0.000 0.767 270 P CB 0.394 32.096 31.700 0.003 0.000 0.785 271 G N 3.048 111.869 108.800 0.035 0.000 2.166 271 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 271 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 271 G C 0.067 175.073 174.900 0.176 0.000 0.986 271 G CA -0.188 44.966 45.100 0.090 0.000 0.683 271 G HN 0.565 nan 8.290 nan 0.000 0.527 272 R N -0.703 119.912 120.500 0.192 0.000 2.561 272 R HA 0.738 5.078 4.340 0.000 0.000 0.297 272 R C -0.257 176.234 176.300 0.319 0.000 0.969 272 R CA -0.442 55.776 56.100 0.196 0.000 0.879 272 R CB 1.525 31.870 30.300 0.075 0.000 1.178 272 R HN 0.594 nan 8.270 nan 0.000 0.445 273 F N -1.198 118.773 119.950 0.036 0.000 2.877 273 F HA 0.641 5.168 4.527 0.000 0.000 0.319 273 F C -1.563 174.275 175.800 0.064 0.000 1.174 273 F CA -1.217 56.824 58.000 0.068 0.000 0.903 273 F CB 1.574 40.630 39.000 0.092 0.000 1.357 273 F HN 0.243 nan 8.300 nan 0.000 0.472 274 E N 0.013 120.240 120.200 0.045 0.000 2.393 274 E HA 0.614 4.964 4.350 0.000 0.000 0.273 274 E C -1.625 175.039 176.600 0.106 0.000 0.918 274 E CA -1.128 55.187 56.400 -0.142 0.000 0.773 274 E CB 2.325 31.867 29.700 -0.263 0.000 1.275 274 E HN 0.637 nan 8.360 nan 0.000 0.451 275 S N 1.036 116.750 115.700 0.023 0.000 2.462 275 S HA 0.507 4.977 4.470 0.000 0.000 0.294 275 S C -1.066 173.518 174.600 -0.026 0.000 1.144 275 S CA -0.616 57.675 58.200 0.152 0.000 1.088 275 S CB 0.160 63.506 63.200 0.244 0.000 1.009 275 S HN 0.278 nan 8.310 nan 0.000 0.484 276 F N 3.053 122.894 119.950 -0.181 0.000 2.308 276 F HA 0.450 4.977 4.527 0.000 0.000 0.370 276 F C -0.369 175.504 175.800 0.122 0.000 1.100 276 F CA -0.902 57.048 58.000 -0.083 0.000 1.108 276 F CB 0.186 38.817 39.000 -0.615 0.000 1.293 276 F HN 0.426 nan 8.300 nan 0.000 0.478 277 F N 3.424 123.576 119.950 0.336 0.000 2.404 277 F HA 0.277 4.804 4.527 0.000 0.000 0.345 277 F C 1.230 177.082 175.800 0.088 0.000 1.110 277 F CA -0.376 57.748 58.000 0.207 0.000 1.130 277 F CB 1.074 40.059 39.000 -0.026 0.000 1.129 277 F HN 0.413 nan 8.300 nan 0.000 0.500 278 L N 1.480 122.798 121.223 0.159 0.000 2.131 278 L HA -0.060 4.281 4.340 0.000 0.000 0.206 278 L C 1.464 178.305 176.870 -0.049 0.000 1.087 278 L CA 0.349 55.091 54.840 -0.163 0.000 0.767 278 L CB -0.274 41.771 42.059 -0.024 0.000 0.917 278 L HN 0.731 nan 8.230 nan 0.000 0.441 279 S N -1.179 114.561 115.700 0.068 0.000 2.572 279 S HA -0.002 4.468 4.470 0.000 0.000 0.267 279 S C 0.200 174.810 174.600 0.016 0.000 1.361 279 S CA -0.454 57.766 58.200 0.034 0.000 1.009 279 S CB 1.205 64.424 63.200 0.032 0.000 0.888 279 S HN 0.133 nan 8.310 nan 0.000 0.553 280 S N 0.965 116.669 115.700 0.006 0.000 2.756 280 S HA 0.636 5.106 4.470 0.000 0.000 0.303 280 S C -0.354 174.238 174.600 -0.015 0.000 1.135 280 S CA -0.230 57.980 58.200 0.016 0.000 1.066 280 S CB 0.329 63.581 63.200 0.085 0.000 1.008 280 S HN 1.183 nan 8.310 nan 0.000 0.482 281 T N 1.875 116.405 114.554 -0.041 0.000 2.742 281 T HA 0.444 4.794 4.350 0.000 0.000 0.282 281 T C 0.768 175.451 174.700 -0.029 0.000 1.025 281 T CA -0.655 61.417 62.100 -0.046 0.000 1.020 281 T CB 0.980 69.793 68.868 -0.091 0.000 1.317 281 T HN 0.429 nan 8.240 nan 0.000 0.538 282 Q N -0.404 119.384 119.800 -0.021 0.000 2.297 282 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 282 Q C 2.288 178.285 176.000 -0.004 0.000 0.962 282 Q CA 1.168 56.965 55.803 -0.010 0.000 0.879 282 Q CB -0.281 28.453 28.738 -0.005 0.000 0.947 282 Q HN 0.795 nan 8.270 nan 0.000 0.462 283 A N 0.577 123.398 122.820 0.002 0.000 2.021 283 A HA -0.033 4.287 4.320 0.000 0.000 0.216 283 A C 0.490 178.117 177.584 0.073 0.000 1.163 283 A CA 0.574 52.643 52.037 0.053 0.000 0.676 283 A CB 0.274 19.358 19.000 0.138 0.000 0.818 283 A HN 0.341 nan 8.150 nan 0.000 0.453 284 Q N -0.831 118.976 119.800 0.012 0.000 2.479 284 Q HA 0.460 4.800 4.340 0.000 0.000 0.276 284 Q C -1.150 174.839 176.000 -0.018 0.000 0.989 284 Q CA -0.879 54.932 55.803 0.013 0.000 0.864 284 Q CB 0.317 29.086 28.738 0.051 0.000 1.444 284 Q HN 0.439 nan 8.270 nan 0.000 0.388 285 Q N 0.348 120.141 119.800 -0.012 0.000 2.260 285 Q HA 0.626 4.967 4.340 0.000 0.000 0.238 285 Q C -0.375 175.623 176.000 -0.003 0.000 0.948 285 Q CA -0.843 54.941 55.803 -0.032 0.000 0.895 285 Q CB 1.436 30.128 28.738 -0.077 0.000 1.218 285 Q HN 0.646 nan 8.270 nan 0.000 0.470 286 S N 0.402 116.093 115.700 -0.015 0.000 2.562 286 S HA -0.006 4.464 4.470 0.000 0.000 0.281 286 S C 0.502 175.118 174.600 0.026 0.000 1.333 286 S CA -0.498 57.697 58.200 -0.008 0.000 1.052 286 S CB 0.097 63.331 63.200 0.057 0.000 0.884 286 S HN 0.672 nan 8.310 nan 0.000 0.506 287 Y N 3.746 124.161 120.300 0.192 0.000 2.569 287 Y HA 0.094 4.644 4.550 0.000 0.000 0.293 287 Y C 1.373 177.387 175.900 0.189 0.000 1.144 287 Y CA 0.532 58.741 58.100 0.183 0.000 1.321 287 Y CB -0.847 37.815 38.460 0.338 0.000 0.982 287 Y HN 0.551 nan 8.280 nan 0.000 0.558 288 L N 0.237 121.638 121.223 0.297 0.000 2.201 288 L HA -0.181 4.159 4.340 0.000 0.000 0.212 288 L C 2.342 179.459 176.870 0.412 0.000 1.105 288 L CA 1.261 56.424 54.840 0.538 0.000 0.775 288 L CB -0.563 41.830 42.059 0.557 0.000 0.913 288 L HN 0.301 nan 8.230 nan 0.000 0.440 289 Q N -0.236 119.544 119.800 -0.033 0.000 2.500 289 Q HA -0.103 4.237 4.340 0.000 0.000 0.213 289 Q C 2.135 178.088 176.000 -0.079 0.000 0.974 289 Q CA 0.846 56.451 55.803 -0.330 0.000 0.918 289 Q CB -0.131 28.252 28.738 -0.592 0.000 0.980 289 Q HN 0.600 nan 8.270 nan 0.000 0.505 290 G N -0.039 108.726 108.800 -0.058 0.000 2.534 290 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 290 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 290 G C 0.231 174.996 174.900 -0.226 0.000 1.128 290 G CA 0.006 44.997 45.100 -0.180 0.000 0.784 290 G HN 0.103 nan 8.290 nan 0.000 0.542 291 F N 1.150 121.192 119.950 0.154 0.000 2.378 291 F HA 0.428 4.955 4.527 0.000 0.000 0.325 291 F C 1.198 177.082 175.800 0.140 0.000 1.097 291 F CA -0.895 57.197 58.000 0.152 0.000 1.079 291 F CB 1.341 40.459 39.000 0.198 0.000 1.240 291 F HN -0.027 nan 8.300 nan 0.000 0.519 292 S N 0.911 116.794 115.700 0.304 0.000 2.603 292 S HA 0.222 4.692 4.470 0.000 0.000 0.268 292 S C 0.818 175.516 174.600 0.163 0.000 1.317 292 S CA -0.832 57.463 58.200 0.158 0.000 1.012 292 S CB 1.193 64.450 63.200 0.095 0.000 0.926 292 S HN 0.707 nan 8.310 nan 0.000 0.539 293 K N 1.320 121.712 120.400 -0.013 0.000 2.044 293 K HA -0.159 4.161 4.320 0.000 0.000 0.210 293 K C 1.820 178.472 176.600 0.086 0.000 1.049 293 K CA 1.711 57.940 56.287 -0.097 0.000 0.927 293 K CB -0.433 31.706 32.500 -0.601 0.000 0.713 293 K HN 0.549 nan 8.250 nan 0.000 0.443 294 N N 0.886 119.608 118.700 0.037 0.000 2.223 294 N HA -0.116 4.624 4.740 0.000 0.000 0.185 294 N C 1.748 177.304 175.510 0.077 0.000 1.016 294 N CA 0.971 54.056 53.050 0.057 0.000 0.863 294 N CB -0.065 38.440 38.487 0.029 0.000 0.983 294 N HN 0.130 nan 8.380 nan 0.000 0.429 295 I N 1.313 121.940 120.570 0.095 0.000 2.233 295 I HA -0.137 4.033 4.170 0.000 0.000 0.243 295 I C 2.286 178.438 176.117 0.059 0.000 1.093 295 I CA 0.682 62.020 61.300 0.063 0.000 1.380 295 I CB -1.018 37.038 38.000 0.094 0.000 1.067 295 I HN 0.080 nan 8.210 nan 0.000 0.413 296 L N 0.245 121.580 121.223 0.187 0.000 2.083 296 L HA -0.190 4.150 4.340 0.000 0.000 0.209 296 L C 2.483 179.516 176.870 0.272 0.000 1.083 296 L CA 1.252 56.265 54.840 0.289 0.000 0.752 296 L CB -0.486 41.879 42.059 0.509 0.000 0.899 296 L HN 0.287 nan 8.230 nan 0.000 0.433 297 E N 0.031 120.368 120.200 0.229 0.000 2.106 297 E HA -0.182 4.168 4.350 0.000 0.000 0.192 297 E C 2.291 178.951 176.600 0.101 0.000 0.984 297 E CA 1.112 57.621 56.400 0.181 0.000 0.806 297 E CB -0.071 29.727 29.700 0.162 0.000 0.750 297 E HN 0.499 nan 8.360 nan 0.000 0.458 298 A N 0.910 123.762 122.820 0.053 0.000 1.929 298 A HA -0.102 4.218 4.320 0.000 0.000 0.216 298 A C 2.340 179.895 177.584 -0.049 0.000 1.176 298 A CA 1.212 53.252 52.037 0.005 0.000 0.628 298 A CB -0.251 18.744 19.000 -0.008 0.000 0.816 298 A HN 0.087 nan 8.150 nan 0.000 0.444 299 S N -0.947 114.684 115.700 -0.116 0.000 2.348 299 S HA -0.151 4.319 4.470 0.000 0.000 0.221 299 S C 1.637 176.034 174.600 -0.339 0.000 1.033 299 S CA 1.678 59.698 58.200 -0.300 0.000 1.010 299 S CB -0.549 62.345 63.200 -0.510 0.000 0.891 299 S HN 0.672 nan 8.310 nan 0.000 0.442 300 Y N 0.949 121.241 120.300 -0.013 0.000 2.511 300 Y HA 0.216 4.766 4.550 0.000 0.000 0.279 300 Y C 0.573 176.464 175.900 -0.014 0.000 1.157 300 Y CA -0.401 57.688 58.100 -0.018 0.000 1.300 300 Y CB -0.382 38.062 38.460 -0.028 0.000 1.052 300 Y HN 0.124 nan 8.280 nan 0.000 0.529 301 D N 0.553 121.011 120.400 0.097 0.000 2.699 301 D HA -0.170 4.470 4.640 0.000 0.000 0.239 301 D C -0.901 175.441 176.300 0.071 0.000 1.136 301 D CA 1.221 55.259 54.000 0.063 0.000 0.668 301 D CB -0.799 40.023 40.800 0.038 0.000 1.060 301 D HN 0.224 nan 8.370 nan 0.000 0.429 302 T N 0.078 114.686 114.554 0.089 0.000 2.889 302 T HA 0.309 4.659 4.350 0.000 0.000 0.315 302 T C -0.288 174.454 174.700 0.070 0.000 1.291 302 T CA -1.059 61.076 62.100 0.057 0.000 1.028 302 T CB 1.847 70.731 68.868 0.026 0.000 1.235 302 T HN -0.024 nan 8.240 nan 0.000 0.491 303 K N 0.882 121.312 120.400 0.050 0.000 2.380 303 K HA 0.176 4.496 4.320 0.000 0.000 0.267 303 K C 0.682 177.339 176.600 0.095 0.000 0.990 303 K CA -0.217 56.120 56.287 0.083 0.000 0.946 303 K CB 0.500 33.035 32.500 0.059 0.000 0.937 303 K HN 0.559 nan 8.250 nan 0.000 0.491 304 F N 2.303 122.271 119.950 0.030 0.000 2.269 304 F HA -0.177 4.350 4.527 0.000 0.000 0.301 304 F C 1.934 177.740 175.800 0.010 0.000 1.082 304 F CA 1.567 59.590 58.000 0.037 0.000 1.360 304 F CB 0.183 39.227 39.000 0.073 0.000 1.041 304 F HN 0.690 nan 8.300 nan 0.000 0.512 305 E N -0.010 120.190 120.200 0.000 0.000 2.077 305 E HA -0.286 4.064 4.350 0.000 0.000 0.193 305 E C 2.130 178.614 176.600 -0.192 0.000 0.989 305 E CA 1.476 57.827 56.400 -0.081 0.000 0.800 305 E CB -0.199 29.508 29.700 0.012 0.000 0.746 305 E HN 0.607 nan 8.360 nan 0.000 0.452 306 E N 0.691 120.792 120.200 -0.166 0.000 2.046 306 E HA -0.171 4.179 4.350 0.000 0.000 0.190 306 E C 2.126 178.540 176.600 -0.310 0.000 0.982 306 E CA 0.767 57.055 56.400 -0.186 0.000 0.800 306 E CB -0.015 29.610 29.700 -0.125 0.000 0.756 306 E HN 0.194 nan 8.360 nan 0.000 0.449 307 I N 1.314 121.650 120.570 -0.390 0.000 2.163 307 I HA -0.292 3.878 4.170 0.000 0.000 0.243 307 I C 2.473 178.088 176.117 -0.837 0.000 1.085 307 I CA 1.492 62.446 61.300 -0.578 0.000 1.347 307 I CB -0.498 37.205 38.000 -0.496 0.000 1.044 307 I HN 0.207 nan 8.210 nan 0.000 0.408 308 N N 1.071 119.230 118.700 -0.902 0.000 2.244 308 N HA -0.224 4.516 4.740 0.000 0.000 0.183 308 N C 1.824 177.115 175.510 -0.364 0.000 1.016 308 N CA 1.260 53.881 53.050 -0.715 0.000 0.866 308 N CB -0.061 37.997 38.487 -0.714 0.000 0.980 308 N HN 0.272 nan 8.380 nan 0.000 0.430 309 K N -0.180 120.030 120.400 -0.317 0.000 2.044 309 K HA -0.007 4.313 4.320 0.000 0.000 0.204 309 K C 1.484 177.969 176.600 -0.191 0.000 1.049 309 K CA 1.093 57.267 56.287 -0.187 0.000 0.945 309 K CB -0.079 32.333 32.500 -0.148 0.000 0.724 309 K HN 0.034 nan 8.250 nan 0.000 0.440 310 V N 1.636 121.397 119.914 -0.255 0.000 2.591 310 V HA -0.144 3.976 4.120 0.000 0.000 0.249 310 V C 2.153 178.094 176.094 -0.255 0.000 1.053 310 V CA 1.243 63.405 62.300 -0.231 0.000 1.068 310 V CB -0.142 31.535 31.823 -0.243 0.000 0.689 310 V HN 0.293 nan 8.190 nan 0.000 0.462 311 L N -2.493 118.491 121.223 -0.398 0.000 2.445 311 L HA 0.209 4.550 4.340 0.000 0.000 0.207 311 L C 2.157 178.963 176.870 -0.107 0.000 1.053 311 L CA 0.854 55.475 54.840 -0.365 0.000 0.841 311 L CB -0.248 41.431 42.059 -0.633 0.000 1.074 311 L HN 0.232 nan 8.230 nan 0.000 0.479 312 F N 0.320 120.202 119.950 -0.113 0.000 2.274 312 F HA 0.348 4.875 4.527 0.000 0.000 0.288 312 F C 1.683 177.448 175.800 -0.059 0.000 1.069 312 F CA 0.236 58.195 58.000 -0.070 0.000 1.343 312 F CB -0.336 38.632 39.000 -0.052 0.000 1.089 312 F HN 0.156 nan 8.300 nan 0.000 0.517 327 E N 0.802 121.013 120.200 0.018 0.000 2.077 327 E HA -0.077 4.273 4.350 0.000 0.000 0.193 327 E C 0.353 176.956 176.600 0.005 0.000 0.989 327 E CA 1.466 57.876 56.400 0.016 0.000 0.800 327 E CB 0.490 30.210 29.700 0.032 0.000 0.746 327 E HN 0.376 nan 8.360 nan 0.000 0.452 328 S N -2.136 113.561 115.700 -0.004 0.000 2.929 328 S HA 0.194 4.664 4.470 0.000 0.000 0.311 328 S C 0.420 174.927 174.600 -0.155 0.000 1.213 328 S CA -0.140 58.029 58.200 -0.052 0.000 0.908 328 S CB 1.098 64.313 63.200 0.025 0.000 1.287 328 S HN 0.187 nan 8.310 nan 0.000 0.594 329 V N 0.463 120.175 119.914 -0.337 0.000 3.573 329 V HA 0.483 4.603 4.120 0.000 0.000 0.270 329 V C -0.106 175.900 176.094 -0.148 0.000 1.221 329 V CA 0.590 62.631 62.300 -0.432 0.000 1.163 329 V CB -0.858 30.318 31.823 -1.079 0.000 0.847 329 V HN 0.427 nan 8.190 nan 0.000 0.468 330 I N 2.392 122.958 120.570 -0.007 0.000 2.339 330 I HA 0.628 4.798 4.170 0.000 0.000 0.290 330 I C -0.177 176.005 176.117 0.108 0.000 0.994 330 I CA -0.571 60.805 61.300 0.127 0.000 1.191 330 I CB 1.608 39.772 38.000 0.273 0.000 1.343 330 I HN 0.140 nan 8.210 nan 0.000 0.458 331 V N 2.378 122.294 119.914 0.004 0.000 3.074 331 V HA 0.744 4.864 4.120 0.000 0.000 0.314 331 V C -0.424 175.459 176.094 -0.353 0.000 1.117 331 V CA -0.884 61.335 62.300 -0.134 0.000 1.014 331 V CB 1.889 33.657 31.823 -0.092 0.000 1.057 331 V HN 0.824 nan 8.190 nan 0.000 0.438 332 E N 2.670 122.527 120.200 -0.572 0.000 2.349 332 E HA 0.663 5.013 4.350 0.000 0.000 0.265 332 E C -0.708 175.745 176.600 -0.245 0.000 1.064 332 E CA -0.637 55.434 56.400 -0.548 0.000 0.886 332 E CB 2.274 31.615 29.700 -0.598 0.000 1.036 332 E HN 0.856 nan 8.360 nan 0.000 0.413 333 I N 1.495 121.964 120.570 -0.168 0.000 2.656 333 I HA 0.203 4.373 4.170 0.000 0.000 0.292 333 I C -0.572 175.506 176.117 -0.066 0.000 1.144 333 I CA -0.757 60.485 61.300 -0.096 0.000 1.038 333 I CB 2.134 40.093 38.000 -0.067 0.000 1.244 333 I HN 0.885 nan 8.210 nan 0.000 0.420 334 S N 5.532 121.202 115.700 -0.050 0.000 2.584 334 S HA 0.219 4.689 4.470 0.000 0.000 0.270 334 S C 0.772 175.359 174.600 -0.021 0.000 1.346 334 S CA -0.338 57.843 58.200 -0.033 0.000 1.018 334 S CB 1.281 64.464 63.200 -0.028 0.000 0.899 334 S HN 0.781 nan 8.310 nan 0.000 0.542 335 K N 0.552 120.944 120.400 -0.013 0.000 2.283 335 K HA -0.085 4.236 4.320 0.000 0.000 0.202 335 K C 1.919 178.515 176.600 -0.007 0.000 1.048 335 K CA 1.144 57.427 56.287 -0.006 0.000 0.948 335 K CB -0.185 32.313 32.500 -0.003 0.000 0.742 335 K HN 0.575 nan 8.250 nan 0.000 0.458 336 K N 1.871 122.265 120.400 -0.010 0.000 2.031 336 K HA -0.118 4.202 4.320 0.000 0.000 0.205 336 K C 1.896 178.490 176.600 -0.010 0.000 1.049 336 K CA 1.529 57.810 56.287 -0.010 0.000 0.939 336 K CB -0.014 32.479 32.500 -0.012 0.000 0.717 336 K HN 0.100 nan 8.250 nan 0.000 0.438 337 Q N -0.166 119.626 119.800 -0.014 0.000 2.124 337 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 337 Q C 2.141 178.140 176.000 -0.001 0.000 0.977 337 Q CA 1.598 57.392 55.803 -0.014 0.000 0.850 337 Q CB -0.123 28.599 28.738 -0.028 0.000 0.901 337 Q HN 0.348 nan 8.270 nan 0.000 0.429 338 I N 0.295 120.867 120.570 0.003 0.000 2.252 338 I HA -0.272 3.898 4.170 0.000 0.000 0.245 338 I C 2.630 178.757 176.117 0.017 0.000 1.102 338 I CA 1.015 62.326 61.300 0.018 0.000 1.385 338 I CB -0.229 37.781 38.000 0.017 0.000 1.064 338 I HN 0.140 nan 8.210 nan 0.000 0.414 339 R N 1.224 121.726 120.500 0.004 0.000 2.092 339 R HA -0.171 4.169 4.340 0.000 0.000 0.231 339 R C 1.992 178.285 176.300 -0.012 0.000 1.119 339 R CA 1.512 57.609 56.100 -0.006 0.000 0.970 339 R CB -0.028 30.266 30.300 -0.010 0.000 0.864 339 R HN 0.430 nan 8.270 nan 0.000 0.440 340 E N 0.028 120.225 120.200 -0.005 0.000 2.152 340 E HA -0.141 4.209 4.350 0.000 0.000 0.192 340 E C 1.460 178.068 176.600 0.014 0.000 0.983 340 E CA 0.553 56.951 56.400 -0.004 0.000 0.818 340 E CB 0.097 29.797 29.700 0.001 0.000 0.758 340 E HN 0.174 nan 8.360 nan 0.000 0.467 341 L N 0.360 121.603 121.223 0.034 0.000 2.599 341 L HA 0.048 4.388 4.340 0.000 0.000 0.230 341 L C 1.417 178.332 176.870 0.075 0.000 1.141 341 L CA 1.137 56.024 54.840 0.078 0.000 0.877 341 L CB 0.243 42.365 42.059 0.106 0.000 1.009 341 L HN -0.083 nan 8.230 nan 0.000 0.447 342 S N -1.990 113.726 115.700 0.028 0.000 2.523 342 S HA 0.070 4.540 4.470 0.000 0.000 0.217 342 S C 1.698 176.269 174.600 -0.048 0.000 0.996 342 S CA -0.317 57.889 58.200 0.010 0.000 0.921 342 S CB 0.298 63.503 63.200 0.010 0.000 0.829 342 S HN 0.275 nan 8.310 nan 0.000 0.495 343 K N 1.174 121.513 120.400 -0.101 0.000 2.127 343 K HA -0.197 4.123 4.320 0.000 0.000 0.212 343 K C 0.180 176.478 176.600 -0.504 0.000 1.050 343 K CA 1.623 57.726 56.287 -0.306 0.000 0.929 343 K CB -0.213 32.071 32.500 -0.359 0.000 0.715 343 K HN 0.521 nan 8.250 nan 0.000 0.457 344 H N -1.860 117.201 119.070 -0.016 0.000 2.587 344 H HA 0.345 4.901 4.556 0.000 0.000 0.245 344 H C -0.914 174.372 175.328 -0.069 0.000 1.238 344 H CA -0.428 55.598 56.048 -0.036 0.000 0.963 344 H CB 0.975 30.713 29.762 -0.041 0.000 1.904 344 H HN 0.123 nan 8.280 nan 0.000 0.584 345 A N 1.590 124.415 122.820 0.007 0.000 2.366 345 A HA 0.346 4.666 4.320 0.000 0.000 0.272 345 A C 0.007 177.581 177.584 -0.016 0.000 1.135 345 A CA -0.630 51.388 52.037 -0.033 0.000 0.804 345 A CB 0.338 19.337 19.000 -0.001 0.000 1.064 345 A HN 0.141 nan 8.150 nan 0.000 0.499 346 K N 1.790 122.157 120.400 -0.056 0.000 2.143 346 K HA 0.502 4.822 4.320 0.000 0.000 0.272 346 K C 0.375 177.058 176.600 0.138 0.000 1.001 346 K CA -0.166 56.142 56.287 0.037 0.000 0.915 346 K CB 1.419 33.937 32.500 0.030 0.000 1.047 346 K HN 0.818 nan 8.250 nan 0.000 0.458 347 S N -0.621 115.148 115.700 0.115 0.000 2.759 347 S HA 0.575 5.045 4.470 0.000 0.000 0.310 347 S C 0.042 174.705 174.600 0.105 0.000 1.123 347 S CA -0.771 57.496 58.200 0.111 0.000 0.959 347 S CB 1.102 64.343 63.200 0.068 0.000 1.172 347 S HN 0.540 nan 8.310 nan 0.000 0.539 348 S N 0.321 116.068 115.700 0.077 0.000 2.652 348 S HA 0.821 5.291 4.470 0.000 0.000 0.270 348 S C -0.083 174.552 174.600 0.057 0.000 1.243 348 S CA -0.091 58.152 58.200 0.072 0.000 0.999 348 S CB 0.596 63.827 63.200 0.052 0.000 0.973 348 S HN 1.851 nan 8.310 nan 0.000 0.544 349 S N -0.057 115.680 115.700 0.061 0.000 2.587 349 S HA 0.430 4.900 4.470 0.000 0.000 0.269 349 S C 0.320 174.949 174.600 0.048 0.000 1.154 349 S CA -0.979 57.248 58.200 0.045 0.000 0.824 349 S CB 1.219 64.443 63.200 0.041 0.000 1.118 349 S HN 0.880 nan 8.310 nan 0.000 0.462 350 R N 0.882 121.402 120.500 0.035 0.000 2.211 350 R HA -0.077 4.263 4.340 0.000 0.000 0.240 350 R C 1.829 178.147 176.300 0.031 0.000 1.144 350 R CA 1.816 57.935 56.100 0.032 0.000 0.992 350 R CB -0.298 30.016 30.300 0.024 0.000 0.869 350 R HN 0.710 nan 8.270 nan 0.000 0.462 351 K N -0.253 120.166 120.400 0.032 0.000 2.366 351 K HA -0.049 4.272 4.320 0.000 0.000 0.198 351 K C 1.018 177.638 176.600 0.034 0.000 1.044 351 K CA 1.485 57.789 56.287 0.028 0.000 0.973 351 K CB 0.285 32.802 32.500 0.028 0.000 0.767 351 K HN 0.298 nan 8.250 nan 0.000 0.475 352 T N -1.603 112.983 114.554 0.053 0.000 3.145 352 T HA 0.077 4.427 4.350 0.000 0.000 0.255 352 T C 1.631 176.372 174.700 0.068 0.000 1.039 352 T CA -0.152 61.990 62.100 0.069 0.000 0.928 352 T CB -0.513 68.419 68.868 0.107 0.000 1.029 352 T HN 0.328 nan 8.240 nan 0.000 0.554 353 I N 0.642 121.235 120.570 0.038 0.000 2.248 353 I HA -0.073 4.097 4.170 0.000 0.000 0.248 353 I C 1.479 177.496 176.117 -0.166 0.000 1.107 353 I CA 1.475 62.770 61.300 -0.008 0.000 1.373 353 I CB -0.675 37.319 38.000 -0.009 0.000 1.055 353 I HN 0.372 nan 8.210 nan 0.000 0.418 354 S N 0.381 116.009 115.700 -0.121 0.000 2.457 354 S HA 0.361 4.831 4.470 0.000 0.000 0.237 354 S C 0.205 174.739 174.600 -0.110 0.000 1.213 354 S CA -0.602 57.501 58.200 -0.161 0.000 1.218 354 S CB 0.001 63.139 63.200 -0.103 0.000 0.922 354 S HN 0.426 nan 8.310 nan 0.000 0.488 355 S N 0.734 116.379 115.700 -0.092 0.000 2.562 355 S HA 0.312 4.782 4.470 0.000 0.000 0.275 355 S C 1.121 175.711 174.600 -0.017 0.000 1.281 355 S CA -0.467 57.723 58.200 -0.017 0.000 1.045 355 S CB 0.883 64.113 63.200 0.050 0.000 0.962 355 S HN 0.466 nan 8.310 nan 0.000 0.503 356 E N 1.979 122.180 120.200 0.001 0.000 2.152 356 E HA -0.091 4.259 4.350 0.000 0.000 0.192 356 E C 0.690 177.308 176.600 0.030 0.000 0.983 356 E CA 1.289 57.693 56.400 0.007 0.000 0.818 356 E CB 0.121 29.823 29.700 0.004 0.000 0.758 356 E HN 0.883 nan 8.360 nan 0.000 0.467 357 D N -1.318 119.108 120.400 0.045 0.000 2.448 357 D HA 0.039 4.679 4.640 0.000 0.000 0.256 357 D C 0.499 176.815 176.300 0.027 0.000 1.108 357 D CA -0.022 54.006 54.000 0.047 0.000 0.848 357 D CB -0.039 40.804 40.800 0.071 0.000 1.281 357 D HN -0.125 nan 8.370 nan 0.000 0.509 358 K N 1.708 122.149 120.400 0.068 0.000 2.126 358 K HA 0.348 4.668 4.320 0.000 0.000 0.257 358 K C -2.356 174.268 176.600 0.040 0.000 1.007 358 K CA -1.592 54.729 56.287 0.057 0.000 0.928 358 K CB 0.811 33.394 32.500 0.137 0.000 1.013 358 K HN 0.073 nan 8.250 nan 0.000 0.473 359 P HA 0.091 nan 4.420 nan 0.000 0.274 359 P C -1.097 176.258 177.300 0.092 0.000 1.231 359 P CA -0.086 62.950 63.100 -0.107 0.000 0.790 359 P CB 0.342 31.926 31.700 -0.194 0.000 0.951 360 F N -1.153 118.776 119.950 -0.036 0.000 2.576 360 F HA 0.620 5.148 4.527 0.000 0.000 0.313 360 F C -0.571 175.220 175.800 -0.015 0.000 1.078 360 F CA -1.519 56.471 58.000 -0.017 0.000 0.921 360 F CB 1.028 40.022 39.000 -0.011 0.000 1.232 360 F HN 0.121 nan 8.300 nan 0.000 0.459 361 N N 1.380 120.154 118.700 0.124 0.000 2.430 361 N HA 0.439 5.179 4.740 0.000 0.000 0.292 361 N C 0.378 175.922 175.510 0.056 0.000 1.051 361 N CA -0.632 52.431 53.050 0.022 0.000 0.917 361 N CB 1.352 39.832 38.487 -0.012 0.000 1.164 361 N HN 0.713 nan 8.380 nan 0.000 0.484 362 L N 2.411 123.630 121.223 -0.007 0.000 2.265 362 L HA 0.021 4.361 4.340 0.000 0.000 0.215 362 L C 1.306 178.095 176.870 -0.135 0.000 1.117 362 L CA 1.394 56.221 54.840 -0.023 0.000 0.782 362 L CB -0.343 41.672 42.059 -0.073 0.000 0.914 362 L HN 0.600 nan 8.230 nan 0.000 0.441 363 R N -2.042 118.286 120.500 -0.288 0.000 2.633 363 R HA 0.182 4.522 4.340 0.000 0.000 0.348 363 R C 1.823 178.036 176.300 -0.145 0.000 1.100 363 R CA 0.164 55.960 56.100 -0.506 0.000 1.068 363 R CB 0.159 29.913 30.300 -0.910 0.000 1.351 363 R HN 0.069 nan 8.270 nan 0.000 0.575 364 S N 0.498 116.180 115.700 -0.030 0.000 2.447 364 S HA 0.021 4.491 4.470 0.000 0.000 0.233 364 S C 0.747 175.375 174.600 0.046 0.000 1.006 364 S CA 1.148 59.358 58.200 0.016 0.000 0.957 364 S CB 0.270 63.498 63.200 0.046 0.000 0.773 364 S HN 0.294 nan 8.310 nan 0.000 0.507 365 R N 0.199 120.752 120.500 0.087 0.000 2.922 365 R HA 0.360 4.700 4.340 0.000 0.000 0.256 365 R C -1.232 175.159 176.300 0.152 0.000 1.138 365 R CA -0.932 55.221 56.100 0.089 0.000 0.995 365 R CB 0.501 30.830 30.300 0.048 0.000 1.226 365 R HN 0.190 nan 8.270 nan 0.000 0.481 366 D N 3.096 123.538 120.400 0.071 0.000 2.506 366 D HA 0.018 4.658 4.640 0.000 0.000 0.234 366 D C -1.907 174.334 176.300 -0.099 0.000 1.143 366 D CA -0.251 53.759 54.000 0.017 0.000 0.871 366 D CB 0.310 41.093 40.800 -0.029 0.000 1.190 366 D HN 0.191 nan 8.370 nan 0.000 0.459 367 P HA 0.075 nan 4.420 nan 0.000 0.272 367 P C 0.927 177.952 177.300 -0.460 0.000 1.230 367 P CA -0.497 62.109 63.100 -0.823 0.000 0.788 367 P CB 1.124 32.047 31.700 -1.295 0.000 0.949 368 I N 0.062 120.322 120.570 -0.517 0.000 2.277 368 I HA -0.064 4.106 4.170 0.000 0.000 0.243 368 I C 1.054 176.946 176.117 -0.375 0.000 1.094 368 I CA 1.215 62.217 61.300 -0.498 0.000 1.393 368 I CB -0.937 36.585 38.000 -0.797 0.000 1.078 368 I HN 0.335 nan 8.210 nan 0.000 0.417 369 Y N -0.292 119.774 120.300 -0.390 0.000 2.393 369 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 369 Y C 0.326 176.124 175.900 -0.170 0.000 0.988 369 Y CA -0.874 56.988 58.100 -0.397 0.000 1.078 369 Y CB 2.060 40.152 38.460 -0.613 0.000 1.203 369 Y HN -0.148 nan 8.280 nan 0.000 0.453 370 S N 3.350 119.124 115.700 0.124 0.000 2.550 370 S HA 0.314 4.784 4.470 0.000 0.000 0.274 370 S C -1.578 173.071 174.600 0.081 0.000 1.110 370 S CA -0.712 57.513 58.200 0.041 0.000 1.013 370 S CB 0.120 63.264 63.200 -0.093 0.000 1.152 370 S HN 0.963 nan 8.310 nan 0.000 0.450 371 N N 2.496 121.249 118.700 0.088 0.000 3.278 371 N HA 0.441 5.181 4.740 0.000 0.000 0.307 371 N C 0.261 175.777 175.510 0.011 0.000 1.551 371 N CA -1.031 52.057 53.050 0.064 0.000 0.794 371 N CB 0.618 39.170 38.487 0.110 0.000 1.770 371 N HN 0.289 nan 8.380 nan 0.000 0.612 372 K N -0.268 120.138 120.400 0.010 0.000 2.280 372 K HA 0.036 4.357 4.320 0.000 0.000 0.202 372 K C 1.397 177.978 176.600 -0.032 0.000 1.047 372 K CA 1.247 57.527 56.287 -0.011 0.000 0.942 372 K CB -0.272 32.227 32.500 -0.002 0.000 0.739 372 K HN 0.431 nan 8.250 nan 0.000 0.457 373 L N -1.175 120.032 121.223 -0.027 0.000 2.515 373 L HA 0.191 4.531 4.340 0.000 0.000 0.223 373 L C 1.025 177.741 176.870 -0.258 0.000 1.079 373 L CA -0.184 54.615 54.840 -0.067 0.000 0.857 373 L CB 0.636 42.712 42.059 0.028 0.000 1.050 373 L HN 0.099 nan 8.230 nan 0.000 0.476 374 G N -0.413 108.126 108.800 -0.436 0.000 2.623 374 G HA2 0.501 4.461 3.960 0.000 0.000 0.290 374 G HA3 0.501 4.461 3.960 0.000 0.000 0.290 374 G C -1.787 172.620 174.900 -0.822 0.000 1.437 374 G CA -0.386 44.074 45.100 -1.066 0.000 0.798 374 G HN -0.211 nan 8.290 nan 0.000 0.488 375 K N -0.465 119.461 120.400 -0.789 0.000 2.527 375 K HA 0.633 4.953 4.320 0.000 0.000 0.260 375 K C -1.895 174.542 176.600 -0.273 0.000 0.937 375 K CA -0.737 55.343 56.287 -0.346 0.000 0.826 375 K CB 2.880 35.223 32.500 -0.261 0.000 1.359 375 K HN 0.443 nan 8.250 nan 0.000 0.434 376 L N 3.564 124.630 121.223 -0.262 0.000 2.438 376 L HA 0.563 4.903 4.340 0.000 0.000 0.270 376 L C -1.739 174.844 176.870 -0.478 0.000 0.972 376 L CA -0.604 54.072 54.840 -0.273 0.000 0.831 376 L CB 0.885 42.837 42.059 -0.178 0.000 1.273 376 L HN 0.501 nan 8.230 nan 0.000 0.405 377 F N 2.861 122.648 119.950 -0.272 0.000 2.507 377 F HA 0.670 5.197 4.527 0.000 0.000 0.327 377 F C 0.016 175.681 175.800 -0.225 0.000 1.068 377 F CA -0.448 57.411 58.000 -0.234 0.000 0.965 377 F CB 1.897 40.778 39.000 -0.198 0.000 1.192 377 F HN 0.413 nan 8.300 nan 0.000 0.476 378 E N 2.280 122.475 120.200 -0.008 0.000 2.354 378 E HA 0.440 4.790 4.350 0.000 0.000 0.283 378 E C -2.106 174.480 176.600 -0.022 0.000 0.938 378 E CA -0.555 55.806 56.400 -0.065 0.000 0.777 378 E CB 1.864 31.419 29.700 -0.243 0.000 1.222 378 E HN 0.434 nan 8.360 nan 0.000 0.423 379 I N 3.689 124.287 120.570 0.045 0.000 2.436 379 I HA 0.301 4.471 4.170 0.000 0.000 0.289 379 I C 0.359 176.524 176.117 0.080 0.000 1.010 379 I CA -0.416 60.922 61.300 0.062 0.000 1.098 379 I CB 1.219 39.315 38.000 0.159 0.000 1.266 379 I HN 0.697 nan 8.210 nan 0.000 0.434 380 T N 2.851 117.414 114.554 0.016 0.000 2.927 380 T HA 0.533 4.883 4.350 0.000 0.000 0.286 380 T C -2.296 172.420 174.700 0.028 0.000 1.040 380 T CA -1.933 60.200 62.100 0.054 0.000 1.010 380 T CB 2.215 71.074 68.868 -0.014 0.000 1.177 380 T HN 0.187 nan 8.240 nan 0.000 0.546 381 P HA -0.023 nan 4.420 nan 0.000 0.220 381 P C 1.287 178.584 177.300 -0.004 0.000 1.148 381 P CA 0.813 63.932 63.100 0.031 0.000 0.803 381 P CB 0.101 31.838 31.700 0.063 0.000 0.782 382 E N 0.064 120.260 120.200 -0.006 0.000 2.153 382 E HA -0.196 4.154 4.350 0.000 0.000 0.194 382 E C 1.487 178.064 176.600 -0.038 0.000 0.988 382 E CA 1.129 57.518 56.400 -0.019 0.000 0.811 382 E CB 0.015 29.704 29.700 -0.020 0.000 0.746 382 E HN 0.190 nan 8.360 nan 0.000 0.466 383 K N -0.451 119.913 120.400 -0.059 0.000 2.350 383 K HA 0.086 4.406 4.320 0.000 0.000 0.196 383 K C 0.640 177.162 176.600 -0.129 0.000 1.084 383 K CA -0.146 56.092 56.287 -0.082 0.000 0.967 383 K CB 0.397 32.848 32.500 -0.082 0.000 0.950 383 K HN -0.027 nan 8.250 nan 0.000 0.512 384 N N 1.497 120.093 118.700 -0.173 0.000 2.408 384 N HA 0.137 4.877 4.740 0.000 0.000 0.280 384 N C -2.452 172.958 175.510 -0.166 0.000 1.002 384 N CA -1.885 51.001 53.050 -0.274 0.000 0.907 384 N CB 2.054 40.199 38.487 -0.571 0.000 1.161 384 N HN -0.242 nan 8.380 nan 0.000 0.488 385 P HA -0.043 nan 4.420 nan 0.000 0.217 385 P C 0.901 178.181 177.300 -0.033 0.000 1.151 385 P CA 1.287 64.349 63.100 -0.062 0.000 0.828 385 P CB 0.519 32.190 31.700 -0.048 0.000 0.788 386 Q N -0.966 118.812 119.800 -0.038 0.000 2.050 386 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 386 Q C 1.905 177.946 176.000 0.068 0.000 0.980 386 Q CA 1.106 56.935 55.803 0.042 0.000 0.840 386 Q CB -0.750 28.069 28.738 0.135 0.000 0.898 386 Q HN 0.141 nan 8.270 nan 0.000 0.424 387 L N 0.455 121.704 121.223 0.044 0.000 2.141 387 L HA -0.136 4.204 4.340 0.000 0.000 0.209 387 L C 2.309 179.219 176.870 0.066 0.000 1.094 387 L CA 1.618 56.511 54.840 0.089 0.000 0.763 387 L CB -0.576 41.526 42.059 0.071 0.000 0.908 387 L HN 0.106 nan 8.230 nan 0.000 0.437 388 R N -0.435 120.081 120.500 0.026 0.000 2.075 388 R HA -0.189 4.151 4.340 0.000 0.000 0.232 388 R C 2.004 178.326 176.300 0.038 0.000 1.126 388 R CA 1.642 57.759 56.100 0.028 0.000 0.963 388 R CB -0.207 30.096 30.300 0.005 0.000 0.858 388 R HN 0.320 nan 8.270 nan 0.000 0.435 389 D N -0.251 120.170 120.400 0.035 0.000 2.219 389 D HA -0.112 4.528 4.640 0.000 0.000 0.205 389 D C 1.559 177.890 176.300 0.050 0.000 0.970 389 D CA 0.966 54.987 54.000 0.035 0.000 0.851 389 D CB 0.148 40.965 40.800 0.028 0.000 0.943 389 D HN 0.303 nan 8.370 nan 0.000 0.488 390 L N -0.755 120.511 121.223 0.071 0.000 2.529 390 L HA 0.101 4.441 4.340 0.000 0.000 0.223 390 L C 0.347 177.279 176.870 0.103 0.000 1.113 390 L CA 0.196 55.093 54.840 0.096 0.000 0.861 390 L CB -0.002 42.131 42.059 0.123 0.000 1.012 390 L HN -0.026 nan 8.230 nan 0.000 0.461 391 D N 0.663 121.114 120.400 0.085 0.000 2.718 391 D HA -0.155 4.485 4.640 0.000 0.000 0.242 391 D C -0.931 175.416 176.300 0.078 0.000 1.123 391 D CA 0.291 54.340 54.000 0.081 0.000 0.690 391 D CB -0.816 40.029 40.800 0.075 0.000 1.059 391 D HN -0.041 nan 8.370 nan 0.000 0.429 392 V N 1.366 121.336 119.914 0.094 0.000 2.876 392 V HA 0.771 4.891 4.120 0.000 0.000 0.312 392 V C 0.202 176.390 176.094 0.157 0.000 1.085 392 V CA -0.917 61.423 62.300 0.065 0.000 0.945 392 V CB 1.986 33.864 31.823 0.093 0.000 1.017 392 V HN 0.223 nan 8.190 nan 0.000 0.428 393 F N 2.690 122.694 119.950 0.090 0.000 2.579 393 F HA 0.930 5.457 4.527 0.000 0.000 0.324 393 F C -1.307 174.540 175.800 0.079 0.000 1.058 393 F CA -1.140 56.905 58.000 0.076 0.000 0.944 393 F CB 1.601 40.628 39.000 0.046 0.000 1.245 393 F HN 0.242 nan 8.300 nan 0.000 0.477 394 L N 2.768 124.275 121.223 0.474 0.000 2.386 394 L HA 0.690 5.030 4.340 0.000 0.000 0.271 394 L C -0.775 176.257 176.870 0.270 0.000 0.993 394 L CA -0.713 54.279 54.840 0.253 0.000 0.819 394 L CB 2.355 44.489 42.059 0.125 0.000 1.294 394 L HN 0.971 nan 8.230 nan 0.000 0.414 395 S N 1.610 117.421 115.700 0.184 0.000 2.588 395 S HA 0.795 5.265 4.470 0.000 0.000 0.275 395 S C -1.271 173.251 174.600 -0.130 0.000 1.130 395 S CA -0.812 57.424 58.200 0.061 0.000 0.855 395 S CB 2.444 65.714 63.200 0.116 0.000 1.116 395 S HN 0.391 nan 8.310 nan 0.000 0.472 396 V N 1.453 121.200 119.914 -0.278 0.000 2.709 396 V HA 0.825 4.945 4.120 0.000 0.000 0.308 396 V C -1.462 174.328 176.094 -0.507 0.000 1.062 396 V CA -0.473 61.445 62.300 -0.636 0.000 0.901 396 V CB 1.757 33.003 31.823 -0.961 0.000 1.003 396 V HN 0.992 nan 8.190 nan 0.000 0.425 397 V N 5.166 124.606 119.914 -0.791 0.000 2.680 397 V HA 0.663 4.783 4.120 0.000 0.000 0.309 397 V C -1.146 174.611 176.094 -0.561 0.000 1.052 397 V CA -0.603 61.251 62.300 -0.742 0.000 0.908 397 V CB 2.261 33.361 31.823 -1.204 0.000 1.001 397 V HN 0.930 nan 8.190 nan 0.000 0.431 398 D N 4.430 124.596 120.400 -0.390 0.000 2.492 398 D HA 0.664 5.304 4.640 0.000 0.000 0.248 398 D C -0.686 175.400 176.300 -0.357 0.000 1.101 398 D CA -0.141 53.695 54.000 -0.273 0.000 0.840 398 D CB 2.047 42.737 40.800 -0.182 0.000 1.209 398 D HN 0.359 nan 8.370 nan 0.000 0.524 399 M N 1.424 120.892 119.600 -0.221 0.000 2.393 399 M HA 0.296 4.776 4.480 0.000 0.000 0.299 399 M C -0.090 176.148 176.300 -0.104 0.000 1.103 399 M CA -0.621 54.541 55.300 -0.231 0.000 0.910 399 M CB 2.488 35.023 32.600 -0.107 0.000 1.659 399 M HN 0.045 nan 8.290 nan 0.000 0.445 400 N N 1.187 119.823 118.700 -0.106 0.000 2.467 400 N HA 0.078 4.818 4.740 0.000 0.000 0.262 400 N C -0.418 175.087 175.510 -0.008 0.000 1.234 400 N CA -0.543 52.479 53.050 -0.047 0.000 0.952 400 N CB 0.729 39.188 38.487 -0.046 0.000 1.158 400 N HN 0.550 nan 8.380 nan 0.000 0.463 401 E N 0.703 120.907 120.200 0.006 0.000 2.414 401 E HA -0.043 4.307 4.350 0.000 0.000 0.263 401 E C 0.715 177.331 176.600 0.027 0.000 1.000 401 E CA 0.676 57.090 56.400 0.022 0.000 0.914 401 E CB 0.445 30.157 29.700 0.021 0.000 0.948 401 E HN 0.850 nan 8.360 nan 0.000 0.444 402 G N 2.479 111.303 108.800 0.040 0.000 2.176 402 G HA2 -0.257 3.704 3.960 0.000 0.000 0.253 402 G HA3 -0.257 3.704 3.960 0.000 0.000 0.253 402 G C 0.236 175.172 174.900 0.061 0.000 0.979 402 G CA 0.331 45.458 45.100 0.045 0.000 0.641 402 G HN 0.831 nan 8.290 nan 0.000 0.530 403 A N -0.665 122.199 122.820 0.073 0.000 2.279 403 A HA 0.904 5.224 4.320 0.000 0.000 0.303 403 A C -0.345 177.344 177.584 0.176 0.000 1.108 403 A CA -0.174 51.930 52.037 0.112 0.000 0.830 403 A CB 1.499 20.546 19.000 0.078 0.000 1.106 403 A HN 1.482 nan 8.150 nan 0.000 0.493 404 L N 1.149 122.518 121.223 0.243 0.000 2.409 404 L HA 0.505 4.845 4.340 0.000 0.000 0.272 404 L C -1.036 176.112 176.870 0.463 0.000 0.980 404 L CA -0.336 54.678 54.840 0.291 0.000 0.826 404 L CB 1.308 43.484 42.059 0.196 0.000 1.268 404 L HN 0.681 nan 8.230 nan 0.000 0.407 405 F N 6.264 126.410 119.950 0.327 0.000 2.434 405 F HA 0.327 4.854 4.527 0.000 0.000 0.358 405 F C 0.230 176.182 175.800 0.253 0.000 1.136 405 F CA -0.993 57.193 58.000 0.310 0.000 1.157 405 F CB 0.425 39.670 39.000 0.409 0.000 1.167 405 F HN 0.436 nan 8.300 nan 0.000 0.539 406 L N 7.414 128.851 121.223 0.357 0.000 2.581 406 L HA -0.065 4.275 4.340 0.000 0.000 0.299 406 L C -1.977 175.040 176.870 0.244 0.000 1.261 406 L CA -1.341 53.654 54.840 0.259 0.000 0.866 406 L CB -0.186 42.003 42.059 0.217 0.000 1.113 406 L HN 0.459 nan 8.230 nan 0.000 0.514 407 P HA -0.015 nan 4.420 nan 0.000 0.261 407 P C -0.960 176.323 177.300 -0.029 0.000 1.183 407 P CA 0.738 63.869 63.100 0.052 0.000 0.761 407 P CB 0.301 32.032 31.700 0.052 0.000 0.785 408 H N 1.403 120.251 119.070 -0.370 0.000 2.932 408 H HA 0.593 5.149 4.556 0.000 0.000 0.307 408 H C -1.486 173.678 175.328 -0.273 0.000 1.391 408 H CA -0.973 54.700 56.048 -0.626 0.000 1.130 408 H CB 0.644 29.440 29.762 -1.610 0.000 1.836 408 H HN 0.333 nan 8.280 nan 0.000 0.522 409 F N -0.416 119.299 119.950 -0.392 0.000 2.631 409 F HA 0.514 5.041 4.527 0.000 0.000 0.308 409 F C -1.328 174.413 175.800 -0.098 0.000 1.097 409 F CA -1.154 56.680 58.000 -0.277 0.000 0.952 409 F CB 1.542 40.456 39.000 -0.143 0.000 1.307 409 F HN 0.321 nan 8.300 nan 0.000 0.450 410 N N 1.673 120.498 118.700 0.209 0.000 2.444 410 N HA 0.116 4.856 4.740 0.000 0.000 0.271 410 N C 0.858 176.557 175.510 0.316 0.000 1.069 410 N CA 0.413 53.581 53.050 0.197 0.000 0.965 410 N CB 1.936 40.545 38.487 0.203 0.000 1.092 410 N HN 0.901 nan 8.380 nan 0.000 0.476 411 S N 2.949 118.803 115.700 0.257 0.000 2.370 411 S HA -0.201 4.269 4.470 0.000 0.000 0.226 411 S C 1.155 175.872 174.600 0.195 0.000 1.033 411 S CA 1.167 59.544 58.200 0.295 0.000 1.011 411 S CB -0.055 63.263 63.200 0.196 0.000 0.852 411 S HN 0.794 nan 8.310 nan 0.000 0.457 412 K N -0.081 120.410 120.400 0.152 0.000 2.558 412 K HA 0.568 4.888 4.320 0.000 0.000 0.215 412 K C 0.215 176.869 176.600 0.090 0.000 1.298 412 K CA 0.162 56.515 56.287 0.109 0.000 1.008 412 K CB 0.558 33.114 32.500 0.093 0.000 1.073 412 K HN 0.305 nan 8.250 nan 0.000 0.606 413 A N 2.086 124.981 122.820 0.125 0.000 2.309 413 A HA 0.552 4.872 4.320 0.000 0.000 0.298 413 A C -0.313 177.280 177.584 0.015 0.000 1.165 413 A CA -0.696 51.397 52.037 0.093 0.000 0.821 413 A CB 0.090 19.241 19.000 0.251 0.000 1.102 413 A HN 0.333 nan 8.150 nan 0.000 0.500 414 I N 3.233 123.750 120.570 -0.087 0.000 2.301 414 I HA 0.212 4.382 4.170 0.000 0.000 0.292 414 I C -0.543 175.462 176.117 -0.186 0.000 1.046 414 I CA -0.339 60.867 61.300 -0.156 0.000 1.282 414 I CB 1.216 39.086 38.000 -0.218 0.000 1.409 414 I HN 0.268 nan 8.210 nan 0.000 0.484 415 V N 7.644 127.494 119.914 -0.107 0.000 2.427 415 V HA 0.278 4.398 4.120 0.000 0.000 0.286 415 V C 0.134 176.219 176.094 -0.016 0.000 1.034 415 V CA -0.649 61.621 62.300 -0.051 0.000 0.893 415 V CB 1.854 33.746 31.823 0.116 0.000 0.982 415 V HN 0.363 nan 8.190 nan 0.000 0.452 416 V N 6.517 126.441 119.914 0.017 0.000 2.328 416 V HA 0.362 4.482 4.120 0.000 0.000 0.278 416 V C -0.189 176.082 176.094 0.294 0.000 1.021 416 V CA -0.542 61.821 62.300 0.105 0.000 0.838 416 V CB 1.189 33.034 31.823 0.038 0.000 0.999 416 V HN 0.528 nan 8.190 nan 0.000 0.447 417 L N 6.160 127.580 121.223 0.328 0.000 2.312 417 L HA 0.591 4.931 4.340 0.000 0.000 0.281 417 L C 0.006 177.119 176.870 0.405 0.000 1.070 417 L CA 0.122 55.194 54.840 0.387 0.000 0.805 417 L CB 1.799 44.038 42.059 0.299 0.000 1.174 417 L HN 0.615 nan 8.230 nan 0.000 0.434 418 V N 2.771 122.954 119.914 0.448 0.000 2.443 418 V HA 0.550 4.670 4.120 0.000 0.000 0.293 418 V C -0.297 176.044 176.094 0.412 0.000 1.021 418 V CA -0.773 61.771 62.300 0.407 0.000 0.848 418 V CB 1.610 33.669 31.823 0.393 0.000 0.998 418 V HN 0.437 nan 8.190 nan 0.000 0.424 419 I N 4.807 125.573 120.570 0.326 0.000 2.436 419 I HA 0.249 4.419 4.170 0.000 0.000 0.289 419 I C 1.347 177.614 176.117 0.251 0.000 1.083 419 I CA 0.507 61.987 61.300 0.299 0.000 1.372 419 I CB 0.139 38.265 38.000 0.210 0.000 1.408 419 I HN 0.951 nan 8.210 nan 0.000 0.516 420 N N 4.807 123.682 118.700 0.291 0.000 2.278 420 N HA 0.002 4.742 4.740 0.000 0.000 0.181 420 N C 0.395 175.996 175.510 0.152 0.000 1.023 420 N CA 0.419 53.593 53.050 0.206 0.000 0.862 420 N CB 0.979 39.641 38.487 0.293 0.000 1.003 420 N HN 0.724 nan 8.380 nan 0.000 0.431 421 E N -0.845 119.455 120.200 0.168 0.000 2.331 421 E HA 0.441 4.791 4.350 0.000 0.000 0.275 421 E C -0.879 175.793 176.600 0.120 0.000 0.895 421 E CA -0.216 56.254 56.400 0.118 0.000 0.753 421 E CB 2.049 31.806 29.700 0.094 0.000 1.216 421 E HN 0.370 nan 8.360 nan 0.000 0.434 422 G N 2.363 111.218 108.800 0.091 0.000 2.660 422 G HA2 -0.150 3.810 3.960 0.000 0.000 0.247 422 G HA3 -0.150 3.810 3.960 0.000 0.000 0.247 422 G C -0.966 173.985 174.900 0.085 0.000 1.328 422 G CA -0.212 44.938 45.100 0.083 0.000 0.884 422 G HN 0.546 nan 8.290 nan 0.000 0.531 423 E N -0.935 119.308 120.200 0.072 0.000 2.392 423 E HA 0.866 5.216 4.350 0.000 0.000 0.269 423 E C 0.201 176.829 176.600 0.047 0.000 0.924 423 E CA 0.054 56.490 56.400 0.060 0.000 0.784 423 E CB 2.091 31.823 29.700 0.053 0.000 1.292 423 E HN 1.811 nan 8.360 nan 0.000 0.447 424 A N 1.445 124.276 122.820 0.018 0.000 2.608 424 A HA 0.609 4.930 4.320 0.000 0.000 0.292 424 A C -1.655 175.904 177.584 -0.043 0.000 1.066 424 A CA -0.927 51.109 52.037 -0.003 0.000 0.676 424 A CB 1.252 20.242 19.000 -0.017 0.000 1.277 424 A HN 0.454 nan 8.150 nan 0.000 0.413 425 N N 0.537 119.216 118.700 -0.036 0.000 2.399 425 N HA 0.611 5.351 4.740 0.000 0.000 0.295 425 N C -1.240 174.209 175.510 -0.102 0.000 1.048 425 N CA -0.115 52.901 53.050 -0.057 0.000 0.886 425 N CB 2.084 40.563 38.487 -0.014 0.000 1.185 425 N HN 0.716 nan 8.380 nan 0.000 0.487 426 I N 0.402 120.861 120.570 -0.184 0.000 2.545 426 I HA 0.311 4.481 4.170 0.000 0.000 0.292 426 I C -0.809 175.208 176.117 -0.167 0.000 1.040 426 I CA -0.599 60.545 61.300 -0.260 0.000 1.068 426 I CB 1.696 39.325 38.000 -0.618 0.000 1.251 426 I HN 0.334 nan 8.210 nan 0.000 0.424 427 E N 6.759 126.908 120.200 -0.085 0.000 2.210 427 E HA 0.505 4.855 4.350 0.000 0.000 0.266 427 E C -1.619 175.008 176.600 0.045 0.000 0.883 427 E CA -0.767 55.639 56.400 0.009 0.000 0.761 427 E CB 2.927 32.640 29.700 0.021 0.000 1.156 427 E HN 0.374 nan 8.360 nan 0.000 0.412 428 L N 3.133 124.453 121.223 0.163 0.000 2.381 428 L HA 0.602 4.942 4.340 0.000 0.000 0.268 428 L C -1.620 175.412 176.870 0.271 0.000 0.997 428 L CA -0.947 54.023 54.840 0.217 0.000 0.818 428 L CB 2.097 44.346 42.059 0.317 0.000 1.310 428 L HN 0.370 nan 8.230 nan 0.000 0.416 429 V N 4.472 124.498 119.914 0.187 0.000 2.531 429 V HA 0.958 5.078 4.120 0.000 0.000 0.301 429 V C -0.110 175.985 176.094 0.003 0.000 1.034 429 V CA 0.429 62.801 62.300 0.120 0.000 0.865 429 V CB 1.327 33.156 31.823 0.011 0.000 0.995 429 V HN 0.931 nan 8.190 nan 0.000 0.424 430 G N 5.848 114.693 108.800 0.075 0.000 2.887 430 G HA2 0.716 4.676 3.960 0.000 0.000 0.277 430 G HA3 0.716 4.676 3.960 0.000 0.000 0.277 430 G C -0.953 173.867 174.900 -0.134 0.000 1.346 430 G CA -0.763 44.252 45.100 -0.142 0.000 1.058 430 G HN 0.628 nan 8.290 nan 0.000 0.535 446 E N 2.404 122.592 120.200 -0.020 0.000 2.250 446 E HA 0.560 4.910 4.350 0.000 0.000 0.269 446 E C -0.565 176.014 176.600 -0.034 0.000 1.018 446 E CA -0.763 55.622 56.400 -0.025 0.000 0.873 446 E CB 2.718 32.403 29.700 -0.024 0.000 1.134 446 E HN 0.405 nan 8.360 nan 0.000 0.403 447 V N -0.250 119.640 119.914 -0.041 0.000 2.743 447 V HA 0.539 4.659 4.120 0.000 0.000 0.301 447 V C -0.160 175.893 176.094 -0.068 0.000 1.057 447 V CA -0.892 61.376 62.300 -0.053 0.000 1.006 447 V CB 1.365 33.157 31.823 -0.051 0.000 1.024 447 V HN 0.524 nan 8.190 nan 0.000 0.473 448 R N 2.324 122.774 120.500 -0.085 0.000 2.346 448 R HA 0.484 4.824 4.340 0.000 0.000 0.311 448 R C -0.443 175.718 176.300 -0.232 0.000 0.983 448 R CA -0.300 55.684 56.100 -0.194 0.000 0.880 448 R CB 0.983 31.140 30.300 -0.238 0.000 1.100 448 R HN 0.860 nan 8.270 nan 0.000 0.453 449 K N 4.853 125.101 120.400 -0.255 0.000 2.347 449 K HA 0.213 4.533 4.320 0.000 0.000 0.262 449 K C -1.077 175.435 176.600 -0.147 0.000 1.052 449 K CA -0.349 55.860 56.287 -0.129 0.000 0.946 449 K CB 0.994 33.461 32.500 -0.057 0.000 1.220 449 K HN 0.494 nan 8.250 nan 0.000 0.450 450 Y N 2.255 122.649 120.300 0.157 0.000 2.327 450 Y HA 0.260 4.810 4.550 0.000 0.000 0.336 450 Y C 0.580 176.590 175.900 0.183 0.000 1.035 450 Y CA -0.676 57.557 58.100 0.222 0.000 1.165 450 Y CB 0.779 39.465 38.460 0.377 0.000 1.181 450 Y HN 0.213 nan 8.280 nan 0.000 0.494 451 R N 2.215 122.886 120.500 0.285 0.000 2.803 451 R HA 0.918 5.259 4.340 0.000 0.000 0.276 451 R C -1.143 175.262 176.300 0.175 0.000 0.978 451 R CA -1.469 54.733 56.100 0.171 0.000 0.939 451 R CB 1.924 32.284 30.300 0.100 0.000 1.179 451 R HN 0.738 nan 8.270 nan 0.000 0.472 452 A N 1.094 123.951 122.820 0.061 0.000 2.594 452 A HA 0.463 4.783 4.320 0.000 0.000 0.296 452 A C -1.491 176.039 177.584 -0.090 0.000 1.056 452 A CA -0.764 51.281 52.037 0.012 0.000 0.693 452 A CB 1.480 20.465 19.000 -0.026 0.000 1.278 452 A HN 0.629 nan 8.150 nan 0.000 0.408 453 E N 1.278 121.457 120.200 -0.036 0.000 2.133 453 E HA 0.547 4.897 4.350 0.000 0.000 0.274 453 E C -1.111 175.472 176.600 -0.029 0.000 0.930 453 E CA -0.422 55.965 56.400 -0.020 0.000 0.770 453 E CB 1.684 31.412 29.700 0.047 0.000 1.104 453 E HN 0.542 nan 8.360 nan 0.000 0.403 454 L N 2.095 123.281 121.223 -0.062 0.000 2.309 454 L HA 0.477 4.817 4.340 0.000 0.000 0.282 454 L C 0.022 176.937 176.870 0.076 0.000 1.036 454 L CA -0.572 54.266 54.840 -0.003 0.000 0.806 454 L CB 1.464 43.481 42.059 -0.070 0.000 1.220 454 L HN 0.444 nan 8.230 nan 0.000 0.429 455 S N 0.393 116.177 115.700 0.140 0.000 2.689 455 S HA 0.273 4.743 4.470 0.000 0.000 0.306 455 S C -0.589 174.089 174.600 0.129 0.000 1.104 455 S CA -0.845 57.428 58.200 0.122 0.000 0.973 455 S CB 1.900 65.174 63.200 0.123 0.000 1.121 455 S HN 0.619 nan 8.310 nan 0.000 0.523 456 E N 0.456 120.717 120.200 0.102 0.000 2.529 456 E HA -0.075 4.275 4.350 0.000 0.000 0.259 456 E C -0.140 176.510 176.600 0.083 0.000 0.966 456 E CA 0.679 57.136 56.400 0.095 0.000 0.937 456 E CB 0.017 29.757 29.700 0.066 0.000 0.923 456 E HN 0.617 nan 8.360 nan 0.000 0.468 457 Q N 0.571 120.425 119.800 0.091 0.000 2.342 457 Q HA -0.212 4.128 4.340 0.000 0.000 0.196 457 Q C -0.718 175.367 176.000 0.141 0.000 0.629 457 Q CA 1.169 56.999 55.803 0.045 0.000 1.365 457 Q CB -0.954 27.729 28.738 -0.092 0.000 1.406 457 Q HN 0.654 nan 8.270 nan 0.000 0.840 458 D N 0.024 120.565 120.400 0.235 0.000 2.357 458 D HA 0.311 4.951 4.640 0.000 0.000 0.242 458 D C 0.211 176.776 176.300 0.442 0.000 1.153 458 D CA 0.220 54.451 54.000 0.385 0.000 0.918 458 D CB 0.560 41.608 40.800 0.414 0.000 1.181 458 D HN 0.036 nan 8.370 nan 0.000 0.435 459 I N 1.199 122.102 120.570 0.556 0.000 2.608 459 I HA 0.407 4.577 4.170 0.000 0.000 0.295 459 I C -0.831 175.666 176.117 0.633 0.000 1.049 459 I CA -0.694 60.915 61.300 0.515 0.000 1.063 459 I CB 1.324 39.562 38.000 0.397 0.000 1.248 459 I HN 0.238 nan 8.210 nan 0.000 0.424 460 F N 5.540 125.703 119.950 0.356 0.000 2.573 460 F HA 0.556 5.083 4.527 0.000 0.000 0.316 460 F C -0.930 175.019 175.800 0.249 0.000 1.148 460 F CA -0.579 57.613 58.000 0.321 0.000 0.940 460 F CB 1.626 40.712 39.000 0.143 0.000 1.214 460 F HN 0.087 nan 8.300 nan 0.000 0.448 461 V N 7.105 126.889 119.914 -0.217 0.000 2.439 461 V HA 0.377 4.497 4.120 0.000 0.000 0.282 461 V C 0.058 175.946 176.094 -0.343 0.000 1.039 461 V CA -0.472 61.733 62.300 -0.158 0.000 0.913 461 V CB 1.423 33.225 31.823 -0.035 0.000 0.983 461 V HN 0.551 nan 8.190 nan 0.000 0.460 462 I N 7.030 127.506 120.570 -0.156 0.000 2.405 462 I HA 0.345 4.515 4.170 0.000 0.000 0.280 462 I C -2.445 173.487 176.117 -0.308 0.000 1.027 462 I CA -1.935 59.255 61.300 -0.184 0.000 1.161 462 I CB 1.709 39.733 38.000 0.040 0.000 1.300 462 I HN 0.416 nan 8.210 nan 0.000 0.463 463 P HA 0.041 nan 4.420 nan 0.000 0.269 463 P C -0.204 176.900 177.300 -0.327 0.000 1.215 463 P CA -0.221 62.504 63.100 -0.625 0.000 0.780 463 P CB 0.631 31.544 31.700 -1.312 0.000 0.898 464 A N 2.373 125.100 122.820 -0.155 0.000 2.520 464 A HA 0.437 4.757 4.320 0.000 0.000 0.245 464 A C 1.516 179.177 177.584 0.128 0.000 1.072 464 A CA 0.714 52.762 52.037 0.018 0.000 0.761 464 A CB -1.381 17.637 19.000 0.030 0.000 1.004 464 A HN 0.866 nan 8.150 nan 0.000 0.499 465 G N 0.503 109.401 108.800 0.162 0.000 2.179 465 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 465 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 465 G C -0.084 174.774 174.900 -0.070 0.000 0.977 465 G CA 0.551 45.653 45.100 0.002 0.000 0.641 465 G HN 0.775 nan 8.290 nan 0.000 0.533 466 Y N 1.615 121.823 120.300 -0.153 0.000 2.404 466 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 466 Y C -1.800 174.035 175.900 -0.109 0.000 0.995 466 Y CA -2.810 55.198 58.100 -0.153 0.000 1.201 466 Y CB 0.908 39.262 38.460 -0.176 0.000 1.151 466 Y HN -0.003 nan 8.280 nan 0.000 0.517 467 P HA 0.062 nan 4.420 nan 0.000 0.266 467 P C -0.737 176.537 177.300 -0.043 0.000 1.195 467 P CA 0.231 63.328 63.100 -0.005 0.000 0.768 467 P CB 0.982 32.674 31.700 -0.013 0.000 0.838 468 V N 3.864 123.678 119.914 -0.166 0.000 3.178 468 V HA 0.698 4.818 4.120 0.000 0.000 0.302 468 V C -1.501 174.489 176.094 -0.173 0.000 1.262 468 V CA -0.829 61.381 62.300 -0.150 0.000 1.030 468 V CB 2.671 34.400 31.823 -0.157 0.000 1.074 468 V HN 0.310 nan 8.190 nan 0.000 0.438 469 V N 4.512 124.388 119.914 -0.062 0.000 2.932 469 V HA 0.755 4.875 4.120 0.000 0.000 0.307 469 V C -1.534 174.594 176.094 0.058 0.000 1.147 469 V CA -0.216 62.099 62.300 0.025 0.000 0.951 469 V CB 2.389 34.238 31.823 0.043 0.000 1.031 469 V HN 0.802 nan 8.190 nan 0.000 0.426 470 V N 5.878 125.905 119.914 0.188 0.000 2.487 470 V HA 0.509 4.629 4.120 0.000 0.000 0.298 470 V C -0.192 176.022 176.094 0.201 0.000 1.028 470 V CA -0.575 61.821 62.300 0.161 0.000 0.860 470 V CB 1.747 33.709 31.823 0.232 0.000 0.991 470 V HN 0.901 nan 8.190 nan 0.000 0.427 471 N N 3.254 122.016 118.700 0.105 0.000 2.476 471 N HA 0.596 5.336 4.740 0.000 0.000 0.257 471 N C -0.148 175.413 175.510 0.086 0.000 0.970 471 N CA -0.507 52.608 53.050 0.108 0.000 0.938 471 N CB 1.287 39.817 38.487 0.071 0.000 1.144 471 N HN 0.852 nan 8.380 nan 0.000 0.500 472 A N 3.145 126.031 122.820 0.110 0.000 2.444 472 A HA 0.146 4.466 4.320 0.000 0.000 0.273 472 A C 1.076 178.697 177.584 0.062 0.000 1.136 472 A CA -0.073 52.017 52.037 0.087 0.000 0.799 472 A CB 0.285 19.339 19.000 0.091 0.000 1.081 472 A HN 0.791 nan 8.150 nan 0.000 0.509 473 T N 1.416 116.001 114.554 0.051 0.000 3.014 473 T HA 0.089 4.439 4.350 0.000 0.000 0.263 473 T C 0.901 175.625 174.700 0.040 0.000 1.078 473 T CA 1.426 63.551 62.100 0.042 0.000 1.135 473 T CB -0.212 68.679 68.868 0.037 0.000 0.895 473 T HN 0.999 nan 8.240 nan 0.000 0.480 474 S N 0.003 115.730 115.700 0.044 0.000 2.671 474 S HA 0.453 4.923 4.470 0.000 0.000 0.277 474 S C -1.901 172.724 174.600 0.041 0.000 1.165 474 S CA -1.170 57.053 58.200 0.039 0.000 0.822 474 S CB 1.160 64.383 63.200 0.039 0.000 1.150 474 S HN -0.064 nan 8.310 nan 0.000 0.479 475 D N 0.941 121.360 120.400 0.031 0.000 2.581 475 D HA 0.295 4.935 4.640 0.000 0.000 0.238 475 D C -0.593 175.735 176.300 0.046 0.000 1.145 475 D CA 0.562 54.577 54.000 0.024 0.000 0.866 475 D CB 0.029 40.838 40.800 0.015 0.000 1.151 475 D HN 0.470 nan 8.370 nan 0.000 0.500 476 L N 3.257 124.513 121.223 0.055 0.000 2.346 476 L HA 0.496 4.836 4.340 0.000 0.000 0.274 476 L C -0.834 176.102 176.870 0.111 0.000 1.007 476 L CA -0.614 54.295 54.840 0.114 0.000 0.818 476 L CB 1.804 43.965 42.059 0.171 0.000 1.284 476 L HN 0.258 nan 8.230 nan 0.000 0.424 477 N N 3.690 122.490 118.700 0.168 0.000 2.500 477 N HA 0.634 5.374 4.740 0.000 0.000 0.291 477 N C -1.669 174.008 175.510 0.277 0.000 1.092 477 N CA -0.453 52.661 53.050 0.107 0.000 0.890 477 N CB 0.994 39.528 38.487 0.078 0.000 1.466 477 N HN 0.432 nan 8.380 nan 0.000 0.507 478 F N 1.297 121.301 119.950 0.089 0.000 2.613 478 F HA 0.736 5.263 4.527 0.000 0.000 0.314 478 F C -1.536 174.352 175.800 0.148 0.000 1.075 478 F CA -1.202 56.928 58.000 0.217 0.000 0.945 478 F CB 1.052 40.171 39.000 0.197 0.000 1.310 478 F HN 0.133 nan 8.300 nan 0.000 0.467 479 F N 1.034 121.114 119.950 0.217 0.000 2.523 479 F HA 0.861 5.388 4.527 0.000 0.000 0.329 479 F C 0.012 175.929 175.800 0.195 0.000 1.061 479 F CA -1.120 56.914 58.000 0.056 0.000 0.967 479 F CB 2.272 41.243 39.000 -0.048 0.000 1.218 479 F HN 0.876 nan 8.300 nan 0.000 0.480 480 A N 1.711 124.670 122.820 0.230 0.000 2.455 480 A HA 0.752 5.072 4.320 0.000 0.000 0.300 480 A C -1.851 175.725 177.584 -0.014 0.000 1.040 480 A CA -0.484 51.697 52.037 0.241 0.000 0.697 480 A CB 0.658 19.893 19.000 0.391 0.000 1.265 480 A HN 0.569 nan 8.150 nan 0.000 0.407 481 F N 1.377 121.349 119.950 0.037 0.000 2.411 481 F HA 0.562 5.089 4.527 0.000 0.000 0.352 481 F C 1.069 176.619 175.800 -0.415 0.000 1.123 481 F CA -0.127 57.791 58.000 -0.138 0.000 1.044 481 F CB 2.356 41.296 39.000 -0.100 0.000 1.135 481 F HN 0.667 nan 8.300 nan 0.000 0.461 482 G N 4.799 113.163 108.800 -0.727 0.000 2.415 482 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 482 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 482 G C -0.764 173.776 174.900 -0.601 0.000 1.152 482 G CA -0.370 44.054 45.100 -1.126 0.000 0.956 482 G HN 0.389 nan 8.290 nan 0.000 0.458 483 I N 1.596 121.922 120.570 -0.406 0.000 2.612 483 I HA 0.236 4.406 4.170 0.000 0.000 0.295 483 I C 1.314 177.337 176.117 -0.157 0.000 1.011 483 I CA -0.181 60.928 61.300 -0.320 0.000 1.326 483 I CB 1.164 38.864 38.000 -0.501 0.000 1.427 483 I HN 0.768 nan 8.210 nan 0.000 0.537 484 N N 3.099 121.762 118.700 -0.061 0.000 2.740 484 N HA -0.246 4.494 4.740 0.000 0.000 0.248 484 N C 0.846 176.387 175.510 0.052 0.000 1.062 484 N CA 0.469 53.525 53.050 0.009 0.000 0.704 484 N CB -0.141 38.346 38.487 0.001 0.000 0.968 484 N HN 0.802 nan 8.380 nan 0.000 0.547 485 A N 0.349 123.215 122.820 0.077 0.000 2.014 485 A HA -0.084 4.236 4.320 0.000 0.000 0.218 485 A C 0.877 178.577 177.584 0.193 0.000 1.163 485 A CA 0.779 52.945 52.037 0.215 0.000 0.652 485 A CB -0.100 19.094 19.000 0.323 0.000 0.808 485 A HN 0.661 nan 8.150 nan 0.000 0.449 486 E N 0.654 120.927 120.200 0.122 0.000 2.820 486 E HA -0.106 4.244 4.350 0.000 0.000 0.251 486 E C -0.426 176.222 176.600 0.080 0.000 0.944 486 E CA 0.576 57.030 56.400 0.090 0.000 0.955 486 E CB -0.377 29.362 29.700 0.064 0.000 0.904 486 E HN 0.560 nan 8.360 nan 0.000 0.513 487 N N 2.411 121.149 118.700 0.062 0.000 2.735 487 N HA -0.275 4.465 4.740 0.000 0.000 0.248 487 N C -0.477 175.067 175.510 0.057 0.000 1.083 487 N CA 0.495 53.572 53.050 0.046 0.000 0.703 487 N CB -0.918 37.594 38.487 0.041 0.000 1.005 487 N HN 0.560 nan 8.380 nan 0.000 0.550 488 N N 1.106 119.851 118.700 0.075 0.000 2.518 488 N HA 0.099 4.839 4.740 0.000 0.000 0.266 488 N C -0.517 175.014 175.510 0.035 0.000 1.196 488 N CA 0.481 53.585 53.050 0.091 0.000 0.947 488 N CB 0.754 39.349 38.487 0.180 0.000 1.098 488 N HN 0.124 nan 8.380 nan 0.000 0.450 489 Q N 1.853 121.680 119.800 0.044 0.000 2.365 489 Q HA 0.402 4.742 4.340 0.000 0.000 0.269 489 Q C -0.970 175.020 176.000 -0.017 0.000 1.061 489 Q CA -0.371 55.439 55.803 0.012 0.000 0.816 489 Q CB 1.568 30.314 28.738 0.014 0.000 1.325 489 Q HN 0.464 nan 8.270 nan 0.000 0.446 490 R N 2.408 122.898 120.500 -0.017 0.000 2.246 490 R HA 0.443 4.783 4.340 0.000 0.000 0.332 490 R C -0.847 175.355 176.300 -0.163 0.000 0.974 490 R CA -0.290 55.767 56.100 -0.072 0.000 0.837 490 R CB 0.723 31.066 30.300 0.072 0.000 1.145 490 R HN 0.641 nan 8.270 nan 0.000 0.467 491 N N 3.342 121.746 118.700 -0.493 0.000 2.476 491 N HA 0.237 4.977 4.740 0.000 0.000 0.257 491 N C -1.112 174.057 175.510 -0.568 0.000 0.970 491 N CA -0.402 52.334 53.050 -0.524 0.000 0.938 491 N CB 1.098 39.078 38.487 -0.845 0.000 1.144 491 N HN 0.216 nan 8.380 nan 0.000 0.500 492 F N 1.157 120.990 119.950 -0.196 0.000 2.370 492 F HA 0.286 4.813 4.527 0.000 0.000 0.324 492 F C 1.324 177.080 175.800 -0.073 0.000 1.116 492 F CA -0.561 57.370 58.000 -0.115 0.000 1.123 492 F CB 1.027 39.946 39.000 -0.136 0.000 1.238 492 F HN 0.348 nan 8.300 nan 0.000 0.536 493 L N 1.654 122.957 121.223 0.133 0.000 2.766 493 L HA 0.497 4.837 4.340 0.000 0.000 0.242 493 L C 0.163 177.081 176.870 0.080 0.000 1.136 493 L CA -0.027 54.875 54.840 0.103 0.000 0.933 493 L CB 0.017 42.137 42.059 0.101 0.000 1.241 493 L HN 0.630 nan 8.230 nan 0.000 0.522 494 A N -0.545 122.332 122.820 0.095 0.000 2.609 494 A HA 0.824 5.144 4.320 0.000 0.000 0.291 494 A C -0.173 177.391 177.584 -0.035 0.000 1.096 494 A CA -0.097 51.956 52.037 0.028 0.000 0.684 494 A CB 1.235 20.255 19.000 0.032 0.000 1.282 494 A HN 0.184 nan 8.150 nan 0.000 0.412 495 G N -0.665 108.080 108.800 -0.092 0.000 2.663 495 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 495 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 495 G C 0.507 175.281 174.900 -0.210 0.000 1.288 495 G CA 0.437 45.422 45.100 -0.193 0.000 0.836 495 G HN 2.193 nan 8.290 nan 0.000 0.584 496 S N -1.002 114.541 115.700 -0.262 0.000 2.593 496 S HA 0.350 4.820 4.470 0.000 0.000 0.217 496 S C 0.685 175.122 174.600 -0.271 0.000 0.966 496 S CA 1.176 59.243 58.200 -0.222 0.000 0.914 496 S CB 0.166 63.255 63.200 -0.185 0.000 0.776 496 S HN 0.681 nan 8.310 nan 0.000 0.523 497 K N 0.932 121.077 120.400 -0.424 0.000 2.468 497 K HA 0.335 4.655 4.320 0.000 0.000 0.252 497 K C -1.247 175.146 176.600 -0.346 0.000 0.932 497 K CA -0.682 55.355 56.287 -0.415 0.000 0.794 497 K CB 1.384 33.510 32.500 -0.624 0.000 1.241 497 K HN -0.170 nan 8.250 nan 0.000 0.428 498 D N 1.077 121.402 120.400 -0.124 0.000 2.837 498 D HA -0.199 4.441 4.640 0.000 0.000 0.230 498 D C -0.577 175.751 176.300 0.046 0.000 1.152 498 D CA 0.920 54.927 54.000 0.013 0.000 0.736 498 D CB -0.807 40.080 40.800 0.146 0.000 1.084 498 D HN 0.485 nan 8.370 nan 0.000 0.429 499 N N 0.704 119.398 118.700 -0.010 0.000 2.406 499 N HA 0.164 4.904 4.740 0.000 0.000 0.251 499 N C 1.569 177.099 175.510 0.034 0.000 1.069 499 N CA 0.082 53.146 53.050 0.024 0.000 0.947 499 N CB 1.405 39.882 38.487 -0.017 0.000 1.111 499 N HN 0.023 nan 8.380 nan 0.000 0.497 500 V N 3.719 123.662 119.914 0.048 0.000 2.332 500 V HA -0.206 3.914 4.120 0.000 0.000 0.248 500 V C 2.022 178.161 176.094 0.075 0.000 1.055 500 V CA 1.383 63.716 62.300 0.056 0.000 1.038 500 V CB -0.725 31.140 31.823 0.070 0.000 0.651 500 V HN 0.623 nan 8.190 nan 0.000 0.450 501 I N 2.433 123.060 120.570 0.094 0.000 2.361 501 I HA -0.192 3.978 4.170 0.000 0.000 0.251 501 I C 2.742 178.913 176.117 0.090 0.000 1.133 501 I CA 1.957 63.330 61.300 0.122 0.000 1.413 501 I CB -0.606 37.480 38.000 0.143 0.000 1.073 501 I HN 0.595 nan 8.210 nan 0.000 0.424 502 S N -0.134 115.597 115.700 0.053 0.000 2.561 502 S HA -0.059 4.411 4.470 0.000 0.000 0.225 502 S C 1.712 176.329 174.600 0.029 0.000 0.977 502 S CA 0.394 58.613 58.200 0.032 0.000 0.926 502 S CB -0.037 63.166 63.200 0.005 0.000 0.769 502 S HN 0.412 nan 8.310 nan 0.000 0.533 503 Q N 0.492 120.313 119.800 0.035 0.000 2.356 503 Q HA 0.398 4.738 4.340 0.000 0.000 0.205 503 Q C 0.193 176.212 176.000 0.030 0.000 0.901 503 Q CA 0.072 55.891 55.803 0.028 0.000 0.938 503 Q CB 0.196 28.950 28.738 0.028 0.000 1.081 503 Q HN 0.629 nan 8.270 nan 0.000 0.517 504 I N 3.299 123.894 120.570 0.041 0.000 2.396 504 I HA 0.113 4.283 4.170 0.000 0.000 0.289 504 I C -2.039 174.094 176.117 0.027 0.000 1.056 504 I CA -1.841 59.478 61.300 0.032 0.000 1.365 504 I CB 0.677 38.700 38.000 0.039 0.000 1.407 504 I HN -0.193 nan 8.210 nan 0.000 0.509 505 P HA -0.003 nan 4.420 nan 0.000 0.267 505 P C 0.486 177.796 177.300 0.016 0.000 1.201 505 P CA 0.211 63.318 63.100 0.012 0.000 0.775 505 P CB 0.577 32.279 31.700 0.004 0.000 0.854 506 S N 0.555 116.266 115.700 0.019 0.000 2.423 506 S HA -0.171 4.299 4.470 0.000 0.000 0.231 506 S C 1.621 176.231 174.600 0.016 0.000 1.014 506 S CA 1.249 59.464 58.200 0.026 0.000 0.965 506 S CB -0.423 62.791 63.200 0.024 0.000 0.785 506 S HN 0.517 nan 8.310 nan 0.000 0.495 507 Q N 0.481 120.285 119.800 0.006 0.000 2.084 507 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 507 Q C 2.191 178.182 176.000 -0.014 0.000 0.978 507 Q CA 1.221 57.023 55.803 -0.002 0.000 0.844 507 Q CB -0.400 28.335 28.738 -0.005 0.000 0.898 507 Q HN 0.381 nan 8.270 nan 0.000 0.426 508 V N 0.325 120.225 119.914 -0.022 0.000 2.407 508 V HA -0.215 3.905 4.120 0.000 0.000 0.245 508 V C 2.066 178.109 176.094 -0.085 0.000 1.041 508 V CA 1.538 63.806 62.300 -0.053 0.000 1.040 508 V CB -0.565 31.227 31.823 -0.052 0.000 0.671 508 V HN 0.359 nan 8.190 nan 0.000 0.455 509 Q N 0.120 119.896 119.800 -0.040 0.000 2.077 509 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 509 Q C 2.302 178.310 176.000 0.013 0.000 0.989 509 Q CA 2.174 57.970 55.803 -0.011 0.000 0.853 509 Q CB -0.232 28.587 28.738 0.135 0.000 0.907 509 Q HN 0.716 nan 8.270 nan 0.000 0.418 510 E N 0.505 120.724 120.200 0.031 0.000 2.204 510 E HA -0.165 4.185 4.350 0.000 0.000 0.195 510 E C 1.664 178.268 176.600 0.006 0.000 0.990 510 E CA 0.635 57.060 56.400 0.041 0.000 0.821 510 E CB 0.089 29.807 29.700 0.030 0.000 0.750 510 E HN 0.317 nan 8.360 nan 0.000 0.477 511 L N -0.639 120.559 121.223 -0.041 0.000 2.375 511 L HA 0.134 4.474 4.340 0.000 0.000 0.215 511 L C 2.202 179.009 176.870 -0.104 0.000 1.108 511 L CA 0.577 55.384 54.840 -0.056 0.000 0.830 511 L CB 0.088 42.113 42.059 -0.056 0.000 0.959 511 L HN 0.143 nan 8.230 nan 0.000 0.457 512 A N -0.608 122.082 122.820 -0.216 0.000 2.044 512 A HA 0.215 4.536 4.320 0.000 0.000 0.213 512 A C 0.638 178.004 177.584 -0.364 0.000 1.169 512 A CA 0.207 52.017 52.037 -0.378 0.000 0.724 512 A CB 0.060 18.675 19.000 -0.642 0.000 0.840 512 A HN 0.202 nan 8.150 nan 0.000 0.463 513 F N -0.525 119.424 119.950 -0.001 0.000 2.508 513 F HA 0.382 4.909 4.527 0.000 0.000 0.325 513 F C -1.212 174.586 175.800 -0.002 0.000 1.090 513 F CA -2.308 55.691 58.000 -0.002 0.000 0.945 513 F CB 1.814 40.814 39.000 -0.000 0.000 1.156 513 F HN -0.057 nan 8.300 nan 0.000 0.463 514 P HA -0.052 nan 4.420 nan 0.000 0.218 514 P C 0.740 178.090 177.300 0.083 0.000 1.149 514 P CA 0.678 63.839 63.100 0.102 0.000 0.817 514 P CB 0.041 31.785 31.700 0.074 0.000 0.785 515 G N 0.739 109.594 108.800 0.091 0.000 2.667 515 G HA2 0.265 4.225 3.960 0.000 0.000 0.250 515 G HA3 0.265 4.225 3.960 0.000 0.000 0.250 515 G C 0.159 175.099 174.900 0.067 0.000 1.212 515 G CA 0.004 45.137 45.100 0.054 0.000 0.874 515 G HN 0.349 nan 8.290 nan 0.000 0.561 516 S N -0.494 115.232 115.700 0.042 0.000 2.645 516 S HA 0.484 4.954 4.470 0.000 0.000 0.266 516 S C 1.694 176.322 174.600 0.047 0.000 1.258 516 S CA 0.172 58.396 58.200 0.040 0.000 0.990 516 S CB 1.473 64.688 63.200 0.024 0.000 0.967 516 S HN 1.312 nan 8.310 nan 0.000 0.556 517 A N 1.005 123.851 122.820 0.043 0.000 1.978 517 A HA -0.109 4.211 4.320 0.000 0.000 0.220 517 A C 2.094 179.697 177.584 0.033 0.000 1.170 517 A CA 2.031 54.095 52.037 0.045 0.000 0.636 517 A CB -0.909 18.111 19.000 0.033 0.000 0.810 517 A HN 0.828 nan 8.150 nan 0.000 0.448 518 K N 0.130 120.543 120.400 0.022 0.000 2.062 518 K HA -0.087 4.234 4.320 0.000 0.000 0.205 518 K C 1.183 177.788 176.600 0.008 0.000 1.051 518 K CA 1.649 57.944 56.287 0.012 0.000 0.941 518 K CB -0.256 32.249 32.500 0.008 0.000 0.719 518 K HN 0.378 nan 8.250 nan 0.000 0.440 519 D N 0.072 120.477 120.400 0.009 0.000 2.178 519 D HA -0.074 4.566 4.640 0.000 0.000 0.202 519 D C 1.781 178.074 176.300 -0.010 0.000 0.974 519 D CA 0.961 54.960 54.000 -0.002 0.000 0.841 519 D CB 0.003 40.802 40.800 -0.002 0.000 0.953 519 D HN 0.273 nan 8.370 nan 0.000 0.478 520 I N 0.679 121.253 120.570 0.007 0.000 2.286 520 I HA -0.174 3.996 4.170 0.000 0.000 0.245 520 I C 2.437 178.553 176.117 -0.001 0.000 1.104 520 I CA 0.877 62.178 61.300 0.002 0.000 1.397 520 I CB -0.145 37.904 38.000 0.081 0.000 1.072 520 I HN -0.019 nan 8.210 nan 0.000 0.417 521 E N 1.624 121.830 120.200 0.011 0.000 2.072 521 E HA -0.223 4.127 4.350 0.000 0.000 0.191 521 E C 1.826 178.420 176.600 -0.010 0.000 0.985 521 E CA 1.546 57.949 56.400 0.004 0.000 0.801 521 E CB -0.076 29.629 29.700 0.007 0.000 0.750 521 E HN 0.529 nan 8.360 nan 0.000 0.452 522 N N 0.336 119.029 118.700 -0.012 0.000 2.104 522 N HA -0.184 4.556 4.740 0.000 0.000 0.190 522 N C 1.978 177.472 175.510 -0.026 0.000 1.024 522 N CA 0.989 54.029 53.050 -0.018 0.000 0.853 522 N CB -0.151 38.327 38.487 -0.016 0.000 1.008 522 N HN 0.127 nan 8.380 nan 0.000 0.424 523 L N 1.448 122.650 121.223 -0.034 0.000 1.994 523 L HA -0.101 4.239 4.340 0.000 0.000 0.208 523 L C 1.803 178.645 176.870 -0.047 0.000 1.071 523 L CA 1.508 56.320 54.840 -0.047 0.000 0.745 523 L CB -0.508 41.509 42.059 -0.071 0.000 0.892 523 L HN 0.156 nan 8.230 nan 0.000 0.431 524 I N -0.259 120.285 120.570 -0.043 0.000 2.454 524 I HA -0.249 3.921 4.170 0.000 0.000 0.254 524 I C 2.301 178.395 176.117 -0.038 0.000 1.156 524 I CA 1.308 62.586 61.300 -0.037 0.000 1.433 524 I CB -1.216 36.772 38.000 -0.019 0.000 1.082 524 I HN 0.391 nan 8.210 nan 0.000 0.432 525 K N 0.151 120.531 120.400 -0.034 0.000 2.400 525 K HA 0.055 4.375 4.320 0.000 0.000 0.194 525 K C 2.110 178.686 176.600 -0.039 0.000 1.033 525 K CA 0.312 56.577 56.287 -0.037 0.000 1.021 525 K CB 0.173 32.655 32.500 -0.030 0.000 0.808 525 K HN 0.133 nan 8.250 nan 0.000 0.505 526 S N 1.238 116.916 115.700 -0.037 0.000 2.383 526 S HA -0.172 4.298 4.470 0.000 0.000 0.229 526 S C 1.026 175.604 174.600 -0.038 0.000 1.030 526 S CA 1.100 59.280 58.200 -0.034 0.000 1.002 526 S CB -0.099 63.083 63.200 -0.031 0.000 0.829 526 S HN 0.239 nan 8.310 nan 0.000 0.467 527 Q N 1.940 121.713 119.800 -0.046 0.000 2.423 527 Q HA 0.263 4.603 4.340 0.000 0.000 0.235 527 Q C 0.824 176.781 176.000 -0.073 0.000 1.100 527 Q CA -0.258 55.513 55.803 -0.054 0.000 0.908 527 Q CB 0.479 29.183 28.738 -0.056 0.000 1.312 527 Q HN 0.287 nan 8.270 nan 0.000 0.497 528 S N 2.171 117.832 115.700 -0.065 0.000 2.522 528 S HA 0.072 4.542 4.470 0.000 0.000 0.227 528 S C 0.380 174.919 174.600 -0.101 0.000 0.986 528 S CA 0.035 58.190 58.200 -0.076 0.000 0.929 528 S CB 0.102 63.269 63.200 -0.055 0.000 0.769 528 S HN 0.501 nan 8.310 nan 0.000 0.529 529 E N 2.133 122.272 120.200 -0.101 0.000 2.280 529 E HA 0.609 4.959 4.350 0.000 0.000 0.261 529 E C -0.172 176.294 176.600 -0.224 0.000 1.088 529 E CA -0.307 56.018 56.400 -0.125 0.000 0.915 529 E CB 1.441 31.101 29.700 -0.066 0.000 1.141 529 E HN 0.462 nan 8.360 nan 0.000 0.433 530 S N -0.877 114.634 115.700 -0.316 0.000 2.564 530 S HA 0.537 5.007 4.470 0.000 0.000 0.274 530 S C -0.072 174.144 174.600 -0.641 0.000 1.124 530 S CA -0.604 57.212 58.200 -0.640 0.000 0.869 530 S CB 1.316 63.911 63.200 -1.008 0.000 1.105 530 S HN 0.758 nan 8.310 nan 0.000 0.472 531 Y N -0.847 119.030 120.300 -0.706 0.000 2.750 531 Y HA -0.334 4.216 4.550 0.000 0.000 0.477 531 Y C -0.062 175.525 175.900 -0.523 0.000 1.138 531 Y CA 1.626 59.172 58.100 -0.923 0.000 2.829 531 Y CB -1.190 36.674 38.460 -0.994 0.000 1.073 531 Y HN 0.672 nan 8.280 nan 0.000 0.590 532 F N 1.004 121.040 119.950 0.144 0.000 2.449 532 F HA 0.588 5.115 4.527 0.000 0.000 0.342 532 F C 0.185 176.020 175.800 0.060 0.000 1.127 532 F CA -0.701 57.380 58.000 0.136 0.000 0.975 532 F CB 1.683 40.724 39.000 0.069 0.000 1.146 532 F HN 0.015 nan 8.300 nan 0.000 0.444 533 V N -1.161 118.895 119.914 0.236 0.000 3.158 533 V HA 0.575 4.696 4.120 0.000 0.000 0.311 533 V C -0.647 175.517 176.094 0.118 0.000 1.181 533 V CA -1.011 61.365 62.300 0.127 0.000 1.054 533 V CB 1.977 33.840 31.823 0.067 0.000 1.085 533 V HN 0.618 nan 8.190 nan 0.000 0.446 534 D N 1.578 122.022 120.400 0.073 0.000 2.401 534 D HA 0.399 5.039 4.640 0.000 0.000 0.254 534 D C 0.460 176.798 176.300 0.064 0.000 1.192 534 D CA 0.735 54.771 54.000 0.060 0.000 0.885 534 D CB 1.555 42.378 40.800 0.038 0.000 1.147 534 D HN 1.069 nan 8.370 nan 0.000 0.478 535 A N 0.000 122.862 122.820 0.070 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.078 52.037 0.068 0.000 0.836 535 A CB 0.000 19.045 19.000 0.074 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486