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 2z37_1_A DATA FIRST_RESID 146 DATA SEQUENCE DLSGIISRDQ FYKMLKHMND NDcHAVGFFT YDAFITAAKS FPSFGNTGDL DATA SEQUENCE AMRKKEIAAF FGQTSHETTG GWSGAPDGAN TWGYcYKEEI DKSDPHcDSN DATA SEQUENCE NLEWPcAPGK FYYGRGPMML SWNYNYGPCG RDLGLELLKN PDVASSDPVI DATA SEQUENCE AFKTAIWFWM TPQAPKPSCH DVITDQWEPS AADISAGRLP GYGVITNIIN DATA SEQUENCE GGLEcAGRDV AKVQDRISFY TRYCGMFGVD PGSNIDcDNQ RPFN 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 146 D HA 0.000 nan 4.640 nan 0.000 0.175 146 D C 0.000 176.294 176.300 -0.010 0.000 2.045 146 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 146 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 147 L N 1.123 122.327 121.223 -0.032 0.000 2.141 147 L HA 0.001 4.344 4.340 0.005 0.000 0.209 147 L C 2.294 179.200 176.870 0.061 0.000 1.094 147 L CA 1.674 56.504 54.840 -0.017 0.000 0.763 147 L CB -0.645 41.365 42.059 -0.081 0.000 0.908 147 L HN 0.249 nan 8.230 nan 0.000 0.437 148 S N -0.653 115.083 115.700 0.060 0.000 2.442 148 S HA -0.109 4.364 4.470 0.005 0.000 0.236 148 S C 1.847 176.526 174.600 0.132 0.000 1.007 148 S CA 1.034 59.325 58.200 0.152 0.000 0.965 148 S CB -0.530 62.749 63.200 0.132 0.000 0.773 148 S HN 0.599 nan 8.310 nan 0.000 0.504 149 G N 0.151 109.000 108.800 0.082 0.000 2.985 149 G HA2 0.129 4.092 3.960 0.005 0.000 0.209 149 G HA3 0.129 4.092 3.960 0.005 0.000 0.209 149 G C 0.993 175.943 174.900 0.082 0.000 1.165 149 G CA 0.046 45.188 45.100 0.070 0.000 0.776 149 G HN 0.378 nan 8.290 nan 0.000 0.541 150 I N -0.152 120.478 120.570 0.100 0.000 3.300 150 I HA 0.397 4.570 4.170 0.005 0.000 0.279 150 I C 0.527 176.793 176.117 0.248 0.000 1.172 150 I CA 0.304 61.672 61.300 0.112 0.000 1.431 150 I CB 0.207 38.222 38.000 0.026 0.000 1.240 150 I HN 0.034 nan 8.210 nan 0.000 0.453 151 I N 1.780 122.514 120.570 0.272 0.000 2.439 151 I HA 0.222 4.394 4.170 0.005 0.000 0.283 151 I C 0.301 176.591 176.117 0.288 0.000 1.023 151 I CA -0.311 61.202 61.300 0.355 0.000 1.100 151 I CB 1.241 39.503 38.000 0.437 0.000 1.238 151 I HN 0.094 nan 8.210 nan 0.000 0.445 152 S N 6.154 121.921 115.700 0.111 0.000 2.645 152 S HA 0.339 4.812 4.470 0.005 0.000 0.266 152 S C 1.200 175.551 174.600 -0.415 0.000 1.258 152 S CA -0.490 57.681 58.200 -0.048 0.000 0.990 152 S CB 1.602 64.757 63.200 -0.075 0.000 0.967 152 S HN 0.871 nan 8.310 nan 0.000 0.556 153 R N 0.461 120.428 120.500 -0.889 0.000 2.091 153 R HA -0.147 4.196 4.340 0.005 0.000 0.238 153 R C 1.047 177.140 176.300 -0.345 0.000 1.136 153 R CA 2.170 57.576 56.100 -1.157 0.000 0.959 153 R CB -0.677 29.165 30.300 -0.763 0.000 0.856 153 R HN 0.778 nan 8.270 nan 0.000 0.437 154 D N 0.426 120.697 120.400 -0.214 0.000 2.104 154 D HA -0.202 4.441 4.640 0.005 0.000 0.194 154 D C 2.014 178.233 176.300 -0.136 0.000 0.994 154 D CA 1.366 55.302 54.000 -0.108 0.000 0.830 154 D CB -0.436 40.300 40.800 -0.107 0.000 0.959 154 D HN 0.417 nan 8.370 nan 0.000 0.452 155 Q N -0.496 119.185 119.800 -0.198 0.000 2.061 155 Q HA -0.155 4.188 4.340 0.005 0.000 0.204 155 Q C 2.146 177.941 176.000 -0.342 0.000 0.984 155 Q CA 0.978 56.607 55.803 -0.290 0.000 0.846 155 Q CB -0.310 28.226 28.738 -0.337 0.000 0.902 155 Q HN 0.283 nan 8.270 nan 0.000 0.421 156 F N -0.090 119.561 119.950 -0.498 0.000 2.095 156 F HA -0.283 4.247 4.527 0.004 0.000 0.298 156 F C 1.565 176.969 175.800 -0.660 0.000 1.104 156 F CA 1.516 59.108 58.000 -0.679 0.000 1.232 156 F CB -0.115 38.515 39.000 -0.617 0.000 0.987 156 F HN 0.047 nan 8.300 nan 0.000 0.475 157 Y N 0.216 120.442 120.300 -0.122 0.000 2.457 157 Y HA -0.003 4.550 4.550 0.005 0.000 0.292 157 Y C 2.302 178.054 175.900 -0.246 0.000 1.125 157 Y CA 0.776 58.772 58.100 -0.175 0.000 1.254 157 Y CB -0.616 37.812 38.460 -0.053 0.000 1.012 157 Y HN 0.000 nan 8.280 nan 0.000 0.555 158 K N -0.197 120.120 120.400 -0.139 0.000 2.025 158 K HA -0.172 4.151 4.320 0.005 0.000 0.207 158 K C 1.931 178.411 176.600 -0.201 0.000 1.049 158 K CA 1.651 57.837 56.287 -0.168 0.000 0.933 158 K CB -0.205 32.185 32.500 -0.182 0.000 0.714 158 K HN 0.328 nan 8.250 nan 0.000 0.438 159 M N 0.508 119.914 119.600 -0.324 0.000 2.067 159 M HA -0.140 4.343 4.480 0.005 0.000 0.260 159 M C 1.017 177.189 176.300 -0.213 0.000 1.069 159 M CA 1.414 56.532 55.300 -0.304 0.000 1.117 159 M CB -0.073 32.050 32.600 -0.796 0.000 1.334 159 M HN 0.003 nan 8.290 nan 0.000 0.407 160 L N 1.525 122.496 121.223 -0.419 0.000 2.865 160 L HA 0.146 4.489 4.340 0.005 0.000 0.233 160 L C 1.314 178.064 176.870 -0.199 0.000 1.320 160 L CA -0.345 54.303 54.840 -0.320 0.000 1.225 160 L CB -0.440 41.254 42.059 -0.609 0.000 1.542 160 L HN 0.302 nan 8.230 nan 0.000 0.432 161 K N -1.819 118.446 120.400 -0.225 0.000 2.432 161 K HA -0.045 4.278 4.320 0.005 0.000 0.196 161 K C 1.057 177.320 176.600 -0.561 0.000 1.038 161 K CA 0.891 56.974 56.287 -0.338 0.000 0.986 161 K CB 0.141 32.414 32.500 -0.378 0.000 0.782 161 K HN 0.419 nan 8.250 nan 0.000 0.485 162 H N 0.593 119.434 119.070 -0.383 0.000 2.755 162 H HA 0.165 4.724 4.556 0.005 0.000 0.273 162 H C 1.682 176.804 175.328 -0.343 0.000 1.055 162 H CA 0.515 56.199 56.048 -0.606 0.000 1.191 162 H CB 0.467 29.263 29.762 -1.610 0.000 1.536 162 H HN 0.401 nan 8.280 nan 0.000 0.529 163 M N -0.513 119.064 119.600 -0.038 0.000 2.374 163 M HA -0.007 4.476 4.480 0.005 0.000 0.264 163 M C 0.289 176.668 176.300 0.131 0.000 1.067 163 M CA 1.466 56.836 55.300 0.117 0.000 1.103 163 M CB 0.049 32.787 32.600 0.230 0.000 1.402 163 M HN -0.152 nan 8.290 nan 0.000 0.444 164 N N 1.016 119.763 118.700 0.077 0.000 2.235 164 N HA 0.131 4.874 4.740 0.005 0.000 0.209 164 N C -0.888 174.640 175.510 0.030 0.000 1.122 164 N CA 0.033 53.124 53.050 0.069 0.000 0.845 164 N CB 0.030 38.550 38.487 0.056 0.000 1.004 164 N HN 0.404 nan 8.380 nan 0.000 0.499 165 D N 0.413 120.826 120.400 0.021 0.000 2.372 165 D HA 0.100 4.743 4.640 0.005 0.000 0.243 165 D C 1.274 177.609 176.300 0.058 0.000 1.121 165 D CA -0.072 53.959 54.000 0.050 0.000 0.898 165 D CB 0.666 41.519 40.800 0.088 0.000 1.202 165 D HN -0.062 nan 8.370 nan 0.000 0.428 166 N N 1.225 119.960 118.700 0.058 0.000 2.348 166 N HA -0.132 4.611 4.740 0.005 0.000 0.185 166 N C 0.563 176.077 175.510 0.007 0.000 1.019 166 N CA 0.744 53.811 53.050 0.029 0.000 0.880 166 N CB 0.030 38.536 38.487 0.033 0.000 0.965 166 N HN 0.405 nan 8.380 nan 0.000 0.437 167 D N -0.173 120.277 120.400 0.083 0.000 2.347 167 D HA 0.012 4.655 4.640 0.005 0.000 0.215 167 D C 0.565 176.838 176.300 -0.046 0.000 0.976 167 D CA 0.233 54.282 54.000 0.081 0.000 0.884 167 D CB 0.022 40.990 40.800 0.281 0.000 0.915 167 D HN 0.172 nan 8.370 nan 0.000 0.526 168 c N -0.434 118.147 118.600 -0.031 0.000 2.365 168 c HA 0.272 4.845 4.570 0.005 0.000 0.374 168 c C 1.686 175.525 174.090 -0.417 0.000 1.318 168 c CA -0.639 55.586 56.329 -0.173 0.000 2.239 168 c CB 0.905 43.465 42.510 0.082 0.000 2.144 168 c HN 0.417 nan 8.230 nan 0.000 0.581 169 H N -0.249 118.751 119.070 -0.117 0.000 2.986 169 H HA 0.249 4.808 4.556 0.005 0.000 0.267 169 H C 0.667 175.966 175.328 -0.049 0.000 1.072 169 H CA 0.633 56.607 56.048 -0.123 0.000 1.202 169 H CB 0.362 29.959 29.762 -0.275 0.000 1.535 169 H HN 0.614 nan 8.280 nan 0.000 0.522 170 A N 1.545 124.426 122.820 0.100 0.000 2.812 170 A HA 0.348 4.671 4.320 0.005 0.000 0.294 170 A C 0.200 177.883 177.584 0.164 0.000 1.014 170 A CA -0.293 51.799 52.037 0.092 0.000 1.024 170 A CB -0.066 19.006 19.000 0.119 0.000 1.162 170 A HN -0.011 nan 8.150 nan 0.000 0.511 171 V N 0.595 120.581 119.914 0.120 0.000 2.617 171 V HA 0.346 4.469 4.120 0.005 0.000 0.304 171 V C 1.722 177.910 176.094 0.156 0.000 1.040 171 V CA 1.813 64.191 62.300 0.131 0.000 1.149 171 V CB 0.315 32.182 31.823 0.073 0.000 0.914 171 V HN 1.459 nan 8.190 nan 0.000 0.487 172 G N 4.189 113.101 108.800 0.188 0.000 2.189 172 G HA2 -0.376 3.587 3.960 0.005 0.000 0.267 172 G HA3 -0.376 3.587 3.960 0.005 0.000 0.267 172 G C 0.581 175.607 174.900 0.209 0.000 0.975 172 G CA 0.865 46.074 45.100 0.181 0.000 0.644 172 G HN 0.782 nan 8.290 nan 0.000 0.537 173 F N 0.665 120.645 119.950 0.051 0.000 2.123 173 F HA 0.488 5.018 4.527 0.005 0.000 0.289 173 F C 1.140 176.931 175.800 -0.015 0.000 1.099 173 F CA 0.253 58.195 58.000 -0.095 0.000 1.234 173 F CB -0.032 38.753 39.000 -0.358 0.000 1.034 173 F HN 0.007 nan 8.300 nan 0.000 0.479 174 F N 2.299 122.449 119.950 0.333 0.000 2.439 174 F HA 0.247 4.777 4.527 0.005 0.000 0.356 174 F C 0.680 176.790 175.800 0.517 0.000 1.161 174 F CA -0.547 57.689 58.000 0.393 0.000 1.151 174 F CB -0.465 38.879 39.000 0.573 0.000 1.222 174 F HN -0.110 nan 8.300 nan 0.000 0.558 175 T N -0.483 114.411 114.554 0.566 0.000 2.929 175 T HA 0.201 4.554 4.350 0.005 0.000 0.284 175 T C 0.848 175.631 174.700 0.138 0.000 1.014 175 T CA -0.576 61.789 62.100 0.442 0.000 1.051 175 T CB 1.085 70.113 68.868 0.266 0.000 1.028 175 T HN 0.501 nan 8.240 nan 0.000 0.485 176 Y N 1.991 122.071 120.300 -0.368 0.000 2.165 176 Y HA -0.175 4.378 4.550 0.004 0.000 0.286 176 Y C 1.696 177.385 175.900 -0.350 0.000 1.155 176 Y CA 2.324 59.856 58.100 -0.947 0.000 1.164 176 Y CB -0.737 37.280 38.460 -0.738 0.000 0.978 176 Y HN 0.836 nan 8.280 nan 0.000 0.513 177 D N 0.126 120.459 120.400 -0.111 0.000 2.123 177 D HA -0.203 4.440 4.640 0.005 0.000 0.196 177 D C 2.260 178.472 176.300 -0.146 0.000 0.992 177 D CA 1.584 55.503 54.000 -0.135 0.000 0.833 177 D CB -0.442 40.362 40.800 0.006 0.000 0.954 177 D HN 0.463 nan 8.370 nan 0.000 0.455 178 A N 0.164 122.967 122.820 -0.029 0.000 1.930 178 A HA -0.124 4.199 4.320 0.005 0.000 0.217 178 A C 1.951 179.518 177.584 -0.028 0.000 1.175 178 A CA 0.854 52.932 52.037 0.067 0.000 0.627 178 A CB -0.895 18.256 19.000 0.252 0.000 0.815 178 A HN 0.295 nan 8.150 nan 0.000 0.443 179 F N 0.933 120.590 119.950 -0.487 0.000 2.075 179 F HA -0.155 4.374 4.527 0.004 0.000 0.297 179 F C 1.934 177.419 175.800 -0.526 0.000 1.113 179 F CA 1.451 58.900 58.000 -0.920 0.000 1.218 179 F CB -0.176 38.136 39.000 -1.146 0.000 0.984 179 F HN 0.133 nan 8.300 nan 0.000 0.472 180 I N 0.361 120.510 120.570 -0.701 0.000 2.208 180 I HA -0.272 3.901 4.170 0.005 0.000 0.245 180 I C 2.328 178.198 176.117 -0.412 0.000 1.097 180 I CA 1.751 62.672 61.300 -0.632 0.000 1.363 180 I CB -1.932 35.734 38.000 -0.556 0.000 1.051 180 I HN 0.209 nan 8.210 nan 0.000 0.413 181 T N 1.312 115.693 114.554 -0.287 0.000 2.708 181 T HA -0.105 4.248 4.350 0.005 0.000 0.266 181 T C 2.064 176.680 174.700 -0.140 0.000 1.037 181 T CA 1.589 63.589 62.100 -0.166 0.000 1.146 181 T CB -0.290 68.522 68.868 -0.094 0.000 0.865 181 T HN 0.453 nan 8.240 nan 0.000 0.435 182 A N 1.480 124.219 122.820 -0.135 0.000 1.902 182 A HA 0.137 4.460 4.320 0.005 0.000 0.217 182 A C 2.607 180.160 177.584 -0.051 0.000 1.181 182 A CA 1.803 53.822 52.037 -0.030 0.000 0.623 182 A CB -1.063 17.989 19.000 0.086 0.000 0.818 182 A HN 0.509 nan 8.150 nan 0.000 0.443 183 A N -0.210 122.454 122.820 -0.260 0.000 2.070 183 A HA -0.133 4.190 4.320 0.005 0.000 0.220 183 A C 1.971 179.536 177.584 -0.032 0.000 1.159 183 A CA 1.607 53.542 52.037 -0.168 0.000 0.656 183 A CB -0.419 18.358 19.000 -0.371 0.000 0.800 183 A HN 0.582 nan 8.150 nan 0.000 0.453 184 K N 0.031 120.373 120.400 -0.097 0.000 2.283 184 K HA -0.026 4.297 4.320 0.005 0.000 0.202 184 K C 1.627 178.156 176.600 -0.118 0.000 1.048 184 K CA 1.193 57.428 56.287 -0.087 0.000 0.948 184 K CB -0.084 32.358 32.500 -0.098 0.000 0.742 184 K HN 0.384 nan 8.250 nan 0.000 0.458 185 S N 0.241 115.836 115.700 -0.175 0.000 2.561 185 S HA 0.045 4.518 4.470 0.005 0.000 0.225 185 S C -0.116 174.000 174.600 -0.807 0.000 0.977 185 S CA 0.530 58.456 58.200 -0.457 0.000 0.926 185 S CB 0.059 62.938 63.200 -0.535 0.000 0.769 185 S HN 0.147 nan 8.310 nan 0.000 0.533 186 F N 0.995 120.909 119.950 -0.061 0.000 2.710 186 F HA 0.337 4.867 4.527 0.004 0.000 0.345 186 F C -2.024 173.762 175.800 -0.022 0.000 1.362 186 F CA -2.148 55.818 58.000 -0.057 0.000 1.175 186 F CB 1.164 40.096 39.000 -0.113 0.000 1.561 186 F HN -0.079 nan 8.300 nan 0.000 0.593 187 P HA -0.190 nan 4.420 nan 0.000 0.219 187 P C 1.523 178.865 177.300 0.070 0.000 1.146 187 P CA 1.562 64.688 63.100 0.045 0.000 0.808 187 P CB 0.165 31.868 31.700 0.004 0.000 0.779 188 S N -1.642 114.104 115.700 0.077 0.000 2.496 188 S HA -0.041 4.432 4.470 0.005 0.000 0.224 188 S C 0.646 175.323 174.600 0.129 0.000 0.996 188 S CA -0.490 57.759 58.200 0.082 0.000 0.927 188 S CB -1.288 61.953 63.200 0.068 0.000 0.774 188 S HN -0.004 nan 8.310 nan 0.000 0.524 189 F N 3.814 123.727 119.950 -0.062 0.000 2.557 189 F HA 0.456 4.987 4.527 0.007 0.000 0.384 189 F C 1.418 177.230 175.800 0.021 0.000 1.057 189 F CA 0.303 58.289 58.000 -0.024 0.000 1.169 189 F CB -0.295 38.638 39.000 -0.111 0.000 1.070 189 F HN 0.367 nan 8.300 nan 0.000 0.554 190 G N 4.373 112.924 108.800 -0.416 0.000 2.168 190 G HA2 -0.360 3.603 3.960 0.005 0.000 0.263 190 G HA3 -0.360 3.603 3.960 0.005 0.000 0.263 190 G C 0.680 175.496 174.900 -0.139 0.000 0.977 190 G CA 0.496 45.354 45.100 -0.404 0.000 0.659 190 G HN 0.658 nan 8.290 nan 0.000 0.533 191 N N -0.114 118.571 118.700 -0.026 0.000 2.197 191 N HA 0.151 4.894 4.740 0.005 0.000 0.228 191 N C -0.180 175.362 175.510 0.054 0.000 1.212 191 N CA 0.421 53.478 53.050 0.012 0.000 0.883 191 N CB 0.908 39.405 38.487 0.017 0.000 1.107 191 N HN 0.295 nan 8.380 nan 0.000 0.519 192 T N 0.533 115.141 114.554 0.090 0.000 2.758 192 T HA 0.643 4.996 4.350 0.005 0.000 0.285 192 T C 0.611 175.340 174.700 0.048 0.000 0.981 192 T CA -0.136 62.022 62.100 0.097 0.000 0.965 192 T CB 1.654 70.626 68.868 0.174 0.000 0.927 192 T HN 0.411 nan 8.240 nan 0.000 0.448 193 G N 4.232 113.054 108.800 0.036 0.000 2.582 193 G HA2 -0.062 3.901 3.960 0.005 0.000 0.222 193 G HA3 -0.062 3.901 3.960 0.005 0.000 0.222 193 G C -0.801 174.110 174.900 0.019 0.000 1.311 193 G CA -0.388 44.727 45.100 0.025 0.000 0.915 193 G HN 0.894 nan 8.290 nan 0.000 0.528 194 D N -0.404 120.006 120.400 0.017 0.000 2.398 194 D HA 0.448 5.091 4.640 0.005 0.000 0.247 194 D C 2.077 178.383 176.300 0.010 0.000 1.227 194 D CA -0.239 53.770 54.000 0.015 0.000 0.980 194 D CB 0.169 40.979 40.800 0.017 0.000 1.106 194 D HN 0.497 nan 8.370 nan 0.000 0.493 195 L N -0.245 120.985 121.223 0.011 0.000 2.042 195 L HA -0.212 4.131 4.340 0.005 0.000 0.210 195 L C 2.513 179.383 176.870 -0.001 0.000 1.076 195 L CA 1.863 56.708 54.840 0.007 0.000 0.749 195 L CB -0.753 41.318 42.059 0.020 0.000 0.893 195 L HN 0.607 nan 8.230 nan 0.000 0.432 196 A N -0.318 122.509 122.820 0.011 0.000 1.933 196 A HA -0.263 4.060 4.320 0.005 0.000 0.218 196 A C 2.341 179.928 177.584 0.004 0.000 1.175 196 A CA 1.923 53.967 52.037 0.012 0.000 0.628 196 A CB -0.495 18.520 19.000 0.026 0.000 0.814 196 A HN 0.454 nan 8.150 nan 0.000 0.444 197 M N -0.758 118.849 119.600 0.012 0.000 2.132 197 M HA -0.159 4.324 4.480 0.005 0.000 0.263 197 M C 2.243 178.542 176.300 -0.002 0.000 1.065 197 M CA 1.673 56.986 55.300 0.021 0.000 1.122 197 M CB -0.127 32.488 32.600 0.025 0.000 1.365 197 M HN 0.376 nan 8.290 nan 0.000 0.411 198 R N 0.199 120.681 120.500 -0.030 0.000 2.081 198 R HA -0.112 4.231 4.340 0.005 0.000 0.235 198 R C 2.178 178.381 176.300 -0.162 0.000 1.131 198 R CA 1.767 57.823 56.100 -0.073 0.000 0.960 198 R CB -0.309 29.954 30.300 -0.062 0.000 0.856 198 R HN 0.412 nan 8.270 nan 0.000 0.436 199 K N 0.695 120.974 120.400 -0.202 0.000 2.097 199 K HA -0.174 4.149 4.320 0.005 0.000 0.206 199 K C 2.095 178.441 176.600 -0.423 0.000 1.049 199 K CA 1.245 57.245 56.287 -0.479 0.000 0.933 199 K CB -0.065 32.222 32.500 -0.355 0.000 0.717 199 K HN 0.073 nan 8.250 nan 0.000 0.442 200 K N 1.622 121.950 120.400 -0.120 0.000 2.097 200 K HA -0.228 4.095 4.320 0.005 0.000 0.205 200 K C 2.087 178.794 176.600 0.178 0.000 1.050 200 K CA 1.613 57.941 56.287 0.069 0.000 0.938 200 K CB 0.062 32.640 32.500 0.131 0.000 0.718 200 K HN 0.133 nan 8.250 nan 0.000 0.442 201 E N 0.455 120.724 120.200 0.114 0.000 2.058 201 E HA -0.208 4.144 4.350 0.005 0.000 0.194 201 E C 1.897 178.579 176.600 0.136 0.000 0.997 201 E CA 1.476 58.004 56.400 0.213 0.000 0.801 201 E CB 0.016 29.800 29.700 0.140 0.000 0.746 201 E HN 0.234 nan 8.360 nan 0.000 0.450 202 I N 1.277 121.808 120.570 -0.066 0.000 2.226 202 I HA -0.209 3.964 4.170 0.005 0.000 0.245 202 I C 2.559 178.849 176.117 0.287 0.000 1.100 202 I CA 1.372 62.684 61.300 0.019 0.000 1.374 202 I CB -1.694 36.235 38.000 -0.118 0.000 1.057 202 I HN 0.229 nan 8.210 nan 0.000 0.413 203 A N 0.877 123.804 122.820 0.179 0.000 1.902 203 A HA -0.122 4.201 4.320 0.005 0.000 0.217 203 A C 2.570 180.578 177.584 0.707 0.000 1.181 203 A CA 2.042 54.385 52.037 0.510 0.000 0.623 203 A CB -0.732 18.521 19.000 0.422 0.000 0.818 203 A HN 0.416 nan 8.150 nan 0.000 0.443 204 A N -1.248 121.946 122.820 0.623 0.000 1.898 204 A HA 0.017 4.340 4.320 0.005 0.000 0.216 204 A C 2.055 179.888 177.584 0.416 0.000 1.181 204 A CA 1.499 53.893 52.037 0.594 0.000 0.620 204 A CB -0.700 18.680 19.000 0.633 0.000 0.819 204 A HN 0.697 nan 8.150 nan 0.000 0.442 205 F N -0.327 119.516 119.950 -0.178 0.000 2.102 205 F HA -0.143 4.386 4.527 0.005 0.000 0.298 205 F C 1.819 177.451 175.800 -0.279 0.000 1.105 205 F CA 1.745 59.289 58.000 -0.760 0.000 1.239 205 F CB -0.352 38.090 39.000 -0.929 0.000 0.991 205 F HN 0.193 nan 8.300 nan 0.000 0.474 206 F N 0.670 120.697 119.950 0.128 0.000 2.293 206 F HA 0.053 4.583 4.527 0.004 0.000 0.300 206 F C 2.625 178.623 175.800 0.329 0.000 1.086 206 F CA 1.168 59.220 58.000 0.087 0.000 1.375 206 F CB -1.315 37.620 39.000 -0.108 0.000 1.045 206 F HN 0.069 nan 8.300 nan 0.000 0.516 207 G N -0.655 108.546 108.800 0.668 0.000 2.421 207 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 207 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 207 G C 1.635 176.775 174.900 0.400 0.000 1.171 207 G CA 0.529 46.006 45.100 0.630 0.000 0.775 207 G HN 0.211 nan 8.290 nan 0.000 0.543 208 Q N 0.268 120.241 119.800 0.288 0.000 2.049 208 Q HA -0.087 4.256 4.340 0.005 0.000 0.198 208 Q C 2.990 178.973 176.000 -0.029 0.000 0.971 208 Q CA 1.915 57.803 55.803 0.141 0.000 0.833 208 Q CB -0.952 27.863 28.738 0.127 0.000 0.896 208 Q HN 0.669 nan 8.270 nan 0.000 0.434 209 T N -1.626 112.786 114.554 -0.238 0.000 2.867 209 T HA -0.015 4.338 4.350 0.005 0.000 0.268 209 T C 2.147 176.629 174.700 -0.365 0.000 1.057 209 T CA 1.353 63.215 62.100 -0.396 0.000 1.136 209 T CB -0.165 68.304 68.868 -0.665 0.000 0.874 209 T HN 0.005 nan 8.240 nan 0.000 0.466 210 S N 0.931 116.515 115.700 -0.192 0.000 2.382 210 S HA -0.110 4.363 4.470 0.005 0.000 0.228 210 S C 1.814 176.061 174.600 -0.587 0.000 1.027 210 S CA 1.411 59.341 58.200 -0.449 0.000 0.991 210 S CB -0.548 62.138 63.200 -0.856 0.000 0.823 210 S HN 0.850 nan 8.310 nan 0.000 0.469 211 H N 1.746 120.589 119.070 -0.379 0.000 2.353 211 H HA 0.003 4.562 4.556 0.005 0.000 0.300 211 H C 1.976 177.297 175.328 -0.012 0.000 1.090 211 H CA 1.678 57.733 56.048 0.011 0.000 1.327 211 H CB -0.073 29.797 29.762 0.180 0.000 1.383 211 H HN 0.181 nan 8.280 nan 0.000 0.508 212 E N -0.400 119.691 120.200 -0.182 0.000 2.204 212 E HA -0.104 4.249 4.350 0.005 0.000 0.195 212 E C 1.546 178.001 176.600 -0.241 0.000 0.990 212 E CA 1.623 57.888 56.400 -0.225 0.000 0.821 212 E CB -0.189 29.397 29.700 -0.190 0.000 0.750 212 E HN 0.754 nan 8.360 nan 0.000 0.477 213 T N -2.693 111.718 114.554 -0.239 0.000 3.132 213 T HA 0.125 4.478 4.350 0.005 0.000 0.274 213 T C 0.699 175.479 174.700 0.135 0.000 1.011 213 T CA -0.282 61.756 62.100 -0.104 0.000 0.899 213 T CB 0.318 68.978 68.868 -0.347 0.000 1.089 213 T HN -0.166 nan 8.240 nan 0.000 0.543 214 T N 0.849 115.467 114.554 0.107 0.000 2.918 214 T HA 0.489 4.842 4.350 0.005 0.000 0.302 214 T C 1.244 176.228 174.700 0.475 0.000 1.045 214 T CA 0.255 62.552 62.100 0.329 0.000 1.114 214 T CB 0.579 69.699 68.868 0.420 0.000 0.965 214 T HN 0.412 nan 8.240 nan 0.000 0.540 215 G N 2.463 111.600 108.800 0.560 0.000 3.453 215 G HA2 0.438 4.401 3.960 0.005 0.000 0.263 215 G HA3 0.438 4.401 3.960 0.005 0.000 0.263 215 G C 0.627 175.758 174.900 0.386 0.000 1.060 215 G CA 0.003 45.416 45.100 0.522 0.000 0.793 215 G HN 0.952 nan 8.290 nan 0.000 0.532 216 G N 0.005 109.048 108.800 0.406 0.000 2.569 216 G HA2 0.466 4.429 3.960 0.005 0.000 0.249 216 G HA3 0.466 4.429 3.960 0.005 0.000 0.249 216 G C -0.438 174.642 174.900 0.300 0.000 1.216 216 G CA -0.372 44.859 45.100 0.219 0.000 0.845 216 G HN 0.605 nan 8.290 nan 0.000 0.568 217 W N -1.334 119.870 121.300 -0.161 0.000 2.923 217 W HA 0.531 5.194 4.660 0.006 0.000 0.373 217 W C 0.933 177.387 176.519 -0.108 0.000 1.205 217 W CA -0.183 57.098 57.345 -0.106 0.000 1.180 217 W CB 0.472 29.867 29.460 -0.110 0.000 1.477 217 W HN 0.401 nan 8.180 nan 0.000 0.581 218 S N 0.271 115.893 115.700 -0.131 0.000 2.420 218 S HA -0.057 4.416 4.470 0.005 0.000 0.237 218 S C 1.344 175.670 174.600 -0.457 0.000 1.023 218 S CA 2.049 60.123 58.200 -0.210 0.000 0.991 218 S CB -0.600 62.602 63.200 0.003 0.000 0.792 218 S HN 0.744 nan 8.310 nan 0.000 0.488 219 G N -0.126 108.095 108.800 -0.964 0.000 3.324 219 G HA2 0.519 4.482 3.960 0.005 0.000 0.251 219 G HA3 0.519 4.482 3.960 0.005 0.000 0.251 219 G C 0.166 174.364 174.900 -1.169 0.000 1.072 219 G CA 0.182 44.847 45.100 -0.726 0.000 0.787 219 G HN 0.541 nan 8.290 nan 0.000 0.537 220 A N 1.497 123.127 122.820 -1.983 0.000 2.548 220 A HA 0.503 4.826 4.320 0.005 0.000 0.247 220 A C -2.058 175.162 177.584 -0.607 0.000 1.067 220 A CA -0.774 50.233 52.037 -1.718 0.000 0.757 220 A CB -0.035 17.899 19.000 -1.778 0.000 0.996 220 A HN 0.140 nan 8.150 nan 0.000 0.504 221 P HA 0.015 nan 4.420 nan 0.000 0.259 221 P C -0.074 177.345 177.300 0.197 0.000 1.163 221 P CA 0.897 64.021 63.100 0.040 0.000 0.760 221 P CB 0.248 32.041 31.700 0.155 0.000 0.762 222 D N 1.133 121.605 120.400 0.121 0.000 2.911 222 D HA -0.152 4.491 4.640 0.005 0.000 0.199 222 D C 0.640 176.992 176.300 0.087 0.000 1.041 222 D CA 2.136 56.217 54.000 0.135 0.000 1.013 222 D CB -1.576 39.370 40.800 0.244 0.000 1.093 222 D HN 0.819 nan 8.370 nan 0.000 0.431 223 G N -0.619 108.203 108.800 0.036 0.000 2.640 223 G HA2 0.328 4.291 3.960 0.005 0.000 0.686 223 G HA3 0.328 4.291 3.960 0.005 0.000 0.686 223 G C 0.762 175.677 174.900 0.025 0.000 1.229 223 G CA 0.310 45.390 45.100 -0.033 0.000 0.796 223 G HN 0.725 nan 8.290 nan 0.000 0.654 224 A N 1.046 123.803 122.820 -0.106 0.000 1.978 224 A HA -0.096 4.227 4.320 0.005 0.000 0.220 224 A C 2.074 179.629 177.584 -0.048 0.000 1.170 224 A CA 2.390 54.385 52.037 -0.070 0.000 0.636 224 A CB -0.451 18.480 19.000 -0.114 0.000 0.810 224 A HN 1.941 nan 8.150 nan 0.000 0.448 225 N N -0.071 118.477 118.700 -0.254 0.000 2.434 225 N HA -0.044 4.699 4.740 0.005 0.000 0.196 225 N C 0.707 176.208 175.510 -0.015 0.000 1.183 225 N CA 1.353 54.018 53.050 -0.641 0.000 0.849 225 N CB -0.888 37.207 38.487 -0.654 0.000 0.992 225 N HN 0.431 nan 8.380 nan 0.000 0.460 226 T N -6.316 108.393 114.554 0.259 0.000 3.085 226 T HA 0.191 4.544 4.350 0.005 0.000 0.264 226 T C -0.055 174.815 174.700 0.283 0.000 1.019 226 T CA -0.539 61.745 62.100 0.307 0.000 0.910 226 T CB -0.627 68.375 68.868 0.223 0.000 1.059 226 T HN 0.209 nan 8.240 nan 0.000 0.542 227 W N 2.273 123.837 121.300 0.440 0.000 2.862 227 W HA 0.650 5.313 4.660 0.005 0.000 0.426 227 W C 1.148 177.924 176.519 0.430 0.000 0.950 227 W CA -1.247 56.331 57.345 0.388 0.000 2.150 227 W CB 0.096 29.714 29.460 0.263 0.000 1.161 227 W HN 0.357 nan 8.180 nan 0.000 0.696 228 G N -0.901 108.223 108.800 0.541 0.000 2.594 228 G HA2 0.096 4.059 3.960 0.005 0.000 0.243 228 G HA3 0.096 4.059 3.960 0.005 0.000 0.243 228 G C -0.432 174.683 174.900 0.358 0.000 1.229 228 G CA 0.074 45.329 45.100 0.258 0.000 0.843 228 G HN 0.363 nan 8.290 nan 0.000 0.578 229 Y N -1.553 118.758 120.300 0.019 0.000 3.929 229 Y HA -0.218 4.335 4.550 0.005 0.000 0.225 229 Y C 2.025 178.064 175.900 0.232 0.000 1.200 229 Y CA 0.123 58.243 58.100 0.034 0.000 1.791 229 Y CB -1.867 36.540 38.460 -0.089 0.000 1.561 229 Y HN 0.569 nan 8.280 nan 0.000 0.657 230 c N -0.719 118.073 118.600 0.321 0.000 2.485 230 c HA 0.132 4.705 4.570 0.005 0.000 0.277 230 c C 0.881 174.992 174.090 0.035 0.000 1.376 230 c CA 0.512 56.977 56.329 0.225 0.000 1.759 230 c CB -0.595 42.088 42.510 0.287 0.000 1.970 230 c HN 0.362 nan 8.230 nan 0.000 0.509 231 Y N 0.280 120.736 120.300 0.260 0.000 2.485 231 Y HA 0.364 4.917 4.550 0.005 0.000 0.345 231 Y C 0.967 177.000 175.900 0.221 0.000 0.998 231 Y CA -0.654 57.552 58.100 0.177 0.000 1.059 231 Y CB 1.086 39.571 38.460 0.041 0.000 1.234 231 Y HN 0.099 nan 8.280 nan 0.000 0.461 232 K N 0.142 120.710 120.400 0.280 0.000 2.355 232 K HA 0.266 4.589 4.320 0.005 0.000 0.198 232 K C -0.571 176.084 176.600 0.091 0.000 1.039 232 K CA 0.192 56.599 56.287 0.200 0.000 1.075 232 K CB 0.712 32.993 32.500 -0.365 0.000 0.870 232 K HN 0.761 nan 8.250 nan 0.000 0.540 233 E N 0.357 120.602 120.200 0.074 0.000 2.437 233 E HA 0.165 4.518 4.350 0.005 0.000 0.280 233 E C -1.548 175.020 176.600 -0.053 0.000 1.044 233 E CA -1.063 55.359 56.400 0.037 0.000 0.826 233 E CB 0.839 30.578 29.700 0.066 0.000 1.358 233 E HN 0.108 nan 8.360 nan 0.000 0.459 234 E N 0.808 120.951 120.200 -0.095 0.000 2.452 234 E HA 0.004 4.357 4.350 0.005 0.000 0.261 234 E C 0.591 176.999 176.600 -0.320 0.000 0.987 234 E CA 0.136 56.408 56.400 -0.212 0.000 0.926 234 E CB 0.550 30.154 29.700 -0.161 0.000 0.934 234 E HN 0.504 nan 8.360 nan 0.000 0.452 235 I N 2.244 122.602 120.570 -0.353 0.000 2.202 235 I HA -0.174 3.999 4.170 0.005 0.000 0.242 235 I C 1.125 177.067 176.117 -0.292 0.000 1.091 235 I CA 0.660 61.762 61.300 -0.330 0.000 1.368 235 I CB -0.126 37.653 38.000 -0.369 0.000 1.058 235 I HN 0.519 nan 8.210 nan 0.000 0.410 236 D N 1.882 122.133 120.400 -0.248 0.000 2.352 236 D HA 0.062 4.705 4.640 0.005 0.000 0.245 236 D C 0.265 176.414 176.300 -0.251 0.000 1.224 236 D CA 0.270 54.154 54.000 -0.193 0.000 0.879 236 D CB 0.638 41.375 40.800 -0.105 0.000 1.057 236 D HN 0.138 nan 8.370 nan 0.000 0.491 237 K N 1.380 121.580 120.400 -0.334 0.000 2.440 237 K HA 0.043 4.366 4.320 0.005 0.000 0.206 237 K C 1.600 178.166 176.600 -0.056 0.000 1.025 237 K CA -0.065 55.940 56.287 -0.471 0.000 1.135 237 K CB 0.484 32.480 32.500 -0.840 0.000 0.856 237 K HN 0.302 nan 8.250 nan 0.000 0.502 238 S N 0.174 115.889 115.700 0.025 0.000 2.428 238 S HA -0.100 4.373 4.470 0.005 0.000 0.230 238 S C 0.740 175.504 174.600 0.272 0.000 1.014 238 S CA 0.566 58.840 58.200 0.123 0.000 0.957 238 S CB -0.069 63.156 63.200 0.041 0.000 0.784 238 S HN 0.186 nan 8.310 nan 0.000 0.499 239 D N 2.615 123.162 120.400 0.245 0.000 2.274 239 D HA 0.348 4.991 4.640 0.005 0.000 0.239 239 D C -1.777 174.656 176.300 0.222 0.000 1.104 239 D CA -2.611 51.452 54.000 0.104 0.000 0.840 239 D CB 1.837 42.539 40.800 -0.164 0.000 1.100 239 D HN 0.005 nan 8.370 nan 0.000 0.477 240 P HA -0.073 nan 4.420 nan 0.000 0.230 240 P C -0.507 176.687 177.300 -0.178 0.000 1.158 240 P CA 0.460 63.235 63.100 -0.542 0.000 0.769 240 P CB -0.155 30.983 31.700 -0.936 0.000 0.807 241 H N -2.128 116.645 119.070 -0.496 0.000 2.677 241 H HA -0.154 4.405 4.556 0.005 0.000 0.321 241 H C 0.208 175.251 175.328 -0.475 0.000 1.171 241 H CA 0.333 55.731 56.048 -1.084 0.000 1.139 241 H CB -2.505 26.501 29.762 -1.261 0.000 1.515 241 H HN 0.314 nan 8.280 nan 0.000 0.423 242 c N 1.560 120.158 118.600 -0.004 0.000 2.319 242 c HA 0.442 5.015 4.570 0.005 0.000 0.323 242 c C 0.029 174.349 174.090 0.385 0.000 1.277 242 c CA -0.814 55.642 56.329 0.213 0.000 1.517 242 c CB 0.637 43.210 42.510 0.106 0.000 2.206 242 c HN 0.633 nan 8.230 nan 0.000 0.486 243 D N 3.410 124.088 120.400 0.464 0.000 2.428 243 D HA 0.208 4.851 4.640 0.005 0.000 0.221 243 D C 1.211 177.639 176.300 0.214 0.000 1.123 243 D CA 0.026 54.240 54.000 0.356 0.000 0.869 243 D CB 1.260 42.297 40.800 0.396 0.000 1.032 243 D HN 0.757 nan 8.370 nan 0.000 0.506 244 S N 2.458 118.247 115.700 0.149 0.000 2.555 244 S HA -0.091 4.382 4.470 0.005 0.000 0.230 244 S C 1.142 175.786 174.600 0.073 0.000 0.978 244 S CA 0.236 58.495 58.200 0.098 0.000 0.934 244 S CB -0.344 62.898 63.200 0.071 0.000 0.766 244 S HN 0.481 nan 8.310 nan 0.000 0.533 245 N N 1.898 120.641 118.700 0.072 0.000 2.463 245 N HA 0.058 4.801 4.740 0.005 0.000 0.181 245 N C 0.281 175.811 175.510 0.035 0.000 1.078 245 N CA 0.093 53.166 53.050 0.039 0.000 0.902 245 N CB -0.062 38.437 38.487 0.020 0.000 0.970 245 N HN 0.316 nan 8.380 nan 0.000 0.451 246 N N 1.613 120.357 118.700 0.073 0.000 2.401 246 N HA 0.009 4.752 4.740 0.005 0.000 0.255 246 N C 0.337 175.873 175.510 0.043 0.000 1.110 246 N CA -0.102 52.994 53.050 0.078 0.000 0.949 246 N CB 0.664 39.266 38.487 0.191 0.000 1.110 246 N HN 0.026 nan 8.380 nan 0.000 0.490 247 L N 3.269 124.480 121.223 -0.019 0.000 2.270 247 L HA 0.056 4.399 4.340 0.005 0.000 0.210 247 L C 2.090 178.874 176.870 -0.144 0.000 1.104 247 L CA 0.936 55.740 54.840 -0.059 0.000 0.804 247 L CB -1.226 40.796 42.059 -0.063 0.000 0.937 247 L HN 0.653 nan 8.230 nan 0.000 0.450 248 E N -0.588 119.457 120.200 -0.258 0.000 2.107 248 E HA -0.185 4.168 4.350 0.005 0.000 0.191 248 E C 0.067 176.203 176.600 -0.773 0.000 0.982 248 E CA 0.821 56.845 56.400 -0.626 0.000 0.809 248 E CB 0.151 29.319 29.700 -0.887 0.000 0.756 248 E HN 0.477 nan 8.360 nan 0.000 0.459 249 W N 2.062 123.383 121.300 0.034 0.000 2.148 249 W HA 0.342 5.005 4.660 0.005 0.000 0.288 249 W C -2.366 174.155 176.519 0.003 0.000 0.920 249 W CA -2.287 55.071 57.345 0.022 0.000 1.904 249 W CB 0.862 30.344 29.460 0.037 0.000 2.083 249 W HN -0.061 nan 8.180 nan 0.000 0.398 250 P HA 0.034 nan 4.420 nan 0.000 0.271 250 P C 0.196 177.557 177.300 0.103 0.000 1.218 250 P CA -0.020 63.140 63.100 0.100 0.000 0.780 250 P CB 0.917 32.653 31.700 0.060 0.000 0.901 251 c N 2.330 120.987 118.600 0.094 0.000 2.648 251 c HA 0.392 4.965 4.570 0.005 0.000 0.419 251 c C 1.349 175.536 174.090 0.162 0.000 1.352 251 c CA -0.279 56.140 56.329 0.149 0.000 1.816 251 c CB -0.677 41.932 42.510 0.167 0.000 2.598 251 c HN 0.590 nan 8.230 nan 0.000 0.598 252 A N 5.658 128.615 122.820 0.229 0.000 2.362 252 A HA 0.544 4.867 4.320 0.005 0.000 0.276 252 A C -2.143 175.478 177.584 0.060 0.000 1.153 252 A CA -0.935 51.176 52.037 0.123 0.000 0.813 252 A CB -0.252 18.815 19.000 0.111 0.000 1.081 252 A HN 0.735 nan 8.150 nan 0.000 0.507 253 P HA 0.250 nan 4.420 nan 0.000 0.265 253 P C 1.136 178.435 177.300 -0.003 0.000 1.193 253 P CA 1.696 64.803 63.100 0.013 0.000 0.765 253 P CB 0.681 32.391 31.700 0.017 0.000 0.823 254 G N 1.219 110.013 108.800 -0.011 0.000 2.212 254 G HA2 -0.227 3.736 3.960 0.005 0.000 0.266 254 G HA3 -0.227 3.736 3.960 0.005 0.000 0.266 254 G C 0.196 175.127 174.900 0.051 0.000 0.978 254 G CA 0.018 45.138 45.100 0.034 0.000 0.632 254 G HN 0.506 nan 8.290 nan 0.000 0.537 255 K N -0.095 120.246 120.400 -0.097 0.000 2.144 255 K HA 0.675 4.998 4.320 0.005 0.000 0.270 255 K C -0.535 175.781 176.600 -0.473 0.000 1.005 255 K CA -0.472 55.660 56.287 -0.257 0.000 0.932 255 K CB 0.845 33.082 32.500 -0.439 0.000 1.021 255 K HN 0.160 nan 8.250 nan 0.000 0.462 256 F N 1.167 120.664 119.950 -0.756 0.000 2.467 256 F HA 0.230 4.760 4.527 0.005 0.000 0.336 256 F C 0.217 175.301 175.800 -1.193 0.000 1.123 256 F CA -0.768 56.799 58.000 -0.721 0.000 0.964 256 F CB 1.145 39.911 39.000 -0.391 0.000 1.136 256 F HN 0.421 nan 8.300 nan 0.000 0.447 257 Y N 2.977 122.956 120.300 -0.536 0.000 2.801 257 Y HA 0.152 4.705 4.550 0.005 0.000 0.318 257 Y C -0.032 175.473 175.900 -0.658 0.000 1.073 257 Y CA -1.337 56.310 58.100 -0.756 0.000 1.360 257 Y CB -1.030 37.066 38.460 -0.607 0.000 1.220 257 Y HN 0.414 nan 8.280 nan 0.000 0.536 258 Y N -1.289 118.768 120.300 -0.404 0.000 2.279 258 Y HA 0.528 5.081 4.550 0.005 0.000 0.350 258 Y C 1.123 176.833 175.900 -0.317 0.000 1.288 258 Y CA -1.814 55.871 58.100 -0.693 0.000 1.547 258 Y CB -0.101 38.154 38.460 -0.341 0.000 1.381 258 Y HN 0.190 nan 8.280 nan 0.000 0.630 259 G N 1.355 110.149 108.800 -0.010 0.000 2.340 259 G HA2 0.402 4.365 3.960 0.005 0.000 0.245 259 G HA3 0.402 4.365 3.960 0.005 0.000 0.245 259 G C -0.486 174.497 174.900 0.137 0.000 1.294 259 G CA -0.824 44.294 45.100 0.031 0.000 0.896 259 G HN 0.671 nan 8.290 nan 0.000 0.522 260 R N 1.168 121.725 120.500 0.095 0.000 2.673 260 R HA 0.662 5.005 4.340 0.005 0.000 0.281 260 R C 0.265 176.598 176.300 0.053 0.000 0.991 260 R CA 0.071 56.234 56.100 0.104 0.000 0.896 260 R CB 2.184 32.575 30.300 0.151 0.000 1.201 260 R HN 1.295 nan 8.270 nan 0.000 0.457 261 G N 2.444 111.309 108.800 0.108 0.000 2.796 261 G HA2 -0.189 3.774 3.960 0.005 0.000 0.571 261 G HA3 -0.189 3.774 3.960 0.005 0.000 0.571 261 G C -2.205 172.688 174.900 -0.013 0.000 1.370 261 G CA -0.964 44.226 45.100 0.150 0.000 0.856 261 G HN 0.434 nan 8.290 nan 0.000 0.538 262 P HA -0.006 nan 4.420 nan 0.000 0.220 262 P C 1.708 178.788 177.300 -0.367 0.000 1.148 262 P CA 1.824 64.634 63.100 -0.484 0.000 0.803 262 P CB 0.072 31.500 31.700 -0.454 0.000 0.782 263 M N -2.198 117.269 119.600 -0.222 0.000 2.371 263 M HA 0.266 4.749 4.480 0.005 0.000 0.246 263 M C 0.085 176.245 176.300 -0.233 0.000 1.103 263 M CA 0.122 55.270 55.300 -0.253 0.000 1.010 263 M CB -0.399 32.053 32.600 -0.246 0.000 1.457 263 M HN -0.266 nan 8.290 nan 0.000 0.486 264 M N 0.749 120.254 119.600 -0.158 0.000 2.249 264 M HA -0.214 4.269 4.480 0.005 0.000 0.198 264 M C -0.526 175.709 176.300 -0.108 0.000 0.394 264 M CA 0.266 55.502 55.300 -0.107 0.000 0.427 264 M CB -2.688 29.849 32.600 -0.105 0.000 1.307 264 M HN 0.300 nan 8.290 nan 0.000 0.924 265 L N 1.099 122.241 121.223 -0.135 0.000 2.601 265 L HA 0.085 4.428 4.340 0.005 0.000 0.277 265 L C 0.391 177.207 176.870 -0.091 0.000 1.219 265 L CA 1.163 55.891 54.840 -0.187 0.000 0.915 265 L CB 0.472 42.300 42.059 -0.384 0.000 1.160 265 L HN 0.403 nan 8.230 nan 0.000 0.494 266 S N 3.490 119.214 115.700 0.039 0.000 2.569 266 S HA 0.760 5.233 4.470 0.005 0.000 0.280 266 S C -1.797 172.958 174.600 0.258 0.000 1.111 266 S CA -0.482 57.798 58.200 0.133 0.000 0.887 266 S CB 1.068 64.288 63.200 0.033 0.000 1.095 266 S HN 0.685 nan 8.310 nan 0.000 0.476 267 W N 1.862 123.204 121.300 0.070 0.000 3.078 267 W HA -0.219 4.444 4.660 0.005 0.000 0.403 267 W C 0.944 177.210 176.519 -0.421 0.000 1.276 267 W CA 0.056 57.234 57.345 -0.279 0.000 0.459 267 W CB -0.746 28.140 29.460 -0.956 0.000 2.859 267 W HN 0.909 nan 8.180 nan 0.000 0.416 268 N N 1.298 119.730 118.700 -0.446 0.000 2.192 268 N HA -0.281 4.462 4.740 0.005 0.000 0.188 268 N C 1.267 176.650 175.510 -0.213 0.000 1.013 268 N CA 2.609 55.220 53.050 -0.732 0.000 0.863 268 N CB -0.841 37.271 38.487 -0.625 0.000 0.990 268 N HN 0.759 nan 8.380 nan 0.000 0.430 269 Y N -0.606 119.737 120.300 0.073 0.000 2.583 269 Y HA 0.333 4.886 4.550 0.005 0.000 0.293 269 Y C 1.369 177.225 175.900 -0.072 0.000 1.157 269 Y CA -0.063 58.072 58.100 0.057 0.000 1.315 269 Y CB -0.475 38.079 38.460 0.156 0.000 1.021 269 Y HN -0.068 nan 8.280 nan 0.000 0.536 270 N N -0.885 117.789 118.700 -0.043 0.000 2.510 270 N HA -0.042 4.701 4.740 0.005 0.000 0.186 270 N C 1.155 176.498 175.510 -0.278 0.000 1.051 270 N CA 0.620 53.657 53.050 -0.022 0.000 0.877 270 N CB -0.593 37.975 38.487 0.136 0.000 1.183 270 N HN 0.354 nan 8.380 nan 0.000 0.443 271 Y N 1.968 122.081 120.300 -0.312 0.000 2.274 271 Y HA -0.059 4.494 4.550 0.005 0.000 0.290 271 Y C 2.514 178.140 175.900 -0.456 0.000 1.145 271 Y CA 1.360 59.269 58.100 -0.318 0.000 1.203 271 Y CB -0.727 37.647 38.460 -0.145 0.000 0.984 271 Y HN 0.064 nan 8.280 nan 0.000 0.533 272 G N 0.498 109.030 108.800 -0.447 0.000 2.552 272 G HA2 -0.234 3.729 3.960 0.005 0.000 0.216 272 G HA3 -0.234 3.729 3.960 0.005 0.000 0.216 272 G C -0.582 173.498 174.900 -1.367 0.000 1.240 272 G CA 1.090 45.669 45.100 -0.867 0.000 0.796 272 G HN 0.262 nan 8.290 nan 0.000 0.568 273 P HA -0.063 nan 4.420 nan 0.000 0.217 273 P C 2.184 179.104 177.300 -0.633 0.000 1.150 273 P CA 1.078 63.688 63.100 -0.816 0.000 0.832 273 P CB -0.224 31.311 31.700 -0.275 0.000 0.787 274 C N -0.316 118.324 119.300 -1.100 0.000 2.432 274 C HA -0.023 4.440 4.460 0.005 0.000 0.277 274 C C 2.951 177.462 174.990 -0.798 0.000 1.249 274 C CA 1.783 59.800 59.018 -1.669 0.000 1.725 274 C CB -1.883 24.808 27.740 -1.748 0.000 2.028 274 C HN 0.273 nan 8.230 nan 0.000 0.477 275 G N -0.138 108.359 108.800 -0.505 0.000 2.418 275 G HA2 -0.238 3.725 3.960 0.005 0.000 0.217 275 G HA3 -0.238 3.725 3.960 0.005 0.000 0.217 275 G C 1.843 176.647 174.900 -0.160 0.000 1.158 275 G CA 0.867 45.820 45.100 -0.245 0.000 0.771 275 G HN 0.709 nan 8.290 nan 0.000 0.545 276 R N 0.398 120.803 120.500 -0.158 0.000 2.083 276 R HA -0.126 4.217 4.340 0.005 0.000 0.237 276 R C 1.920 178.217 176.300 -0.005 0.000 1.137 276 R CA 2.016 58.112 56.100 -0.007 0.000 0.951 276 R CB -0.369 29.994 30.300 0.105 0.000 0.851 276 R HN 0.200 nan 8.270 nan 0.000 0.434 277 D N 0.281 120.657 120.400 -0.040 0.000 2.224 277 D HA -0.073 4.570 4.640 0.005 0.000 0.205 277 D C 1.721 178.032 176.300 0.018 0.000 0.965 277 D CA 0.865 54.903 54.000 0.062 0.000 0.852 277 D CB 0.064 41.027 40.800 0.272 0.000 0.947 277 D HN 0.310 nan 8.370 nan 0.000 0.494 278 L N -0.551 120.635 121.223 -0.063 0.000 2.567 278 L HA 0.203 4.546 4.340 0.005 0.000 0.225 278 L C 1.118 177.966 176.870 -0.038 0.000 1.119 278 L CA 0.168 54.982 54.840 -0.043 0.000 0.871 278 L CB -0.083 41.944 42.059 -0.054 0.000 1.036 278 L HN 0.050 nan 8.230 nan 0.000 0.459 279 G N 1.442 110.224 108.800 -0.029 0.000 2.295 279 G HA2 -0.273 3.690 3.960 0.005 0.000 0.287 279 G HA3 -0.273 3.690 3.960 0.005 0.000 0.287 279 G C -0.221 174.675 174.900 -0.008 0.000 1.055 279 G CA 0.198 45.292 45.100 -0.011 0.000 0.922 279 G HN 0.265 nan 8.290 nan 0.000 0.503 280 L N -1.156 120.057 121.223 -0.016 0.000 2.333 280 L HA 0.533 4.876 4.340 0.005 0.000 0.263 280 L C 0.324 177.198 176.870 0.007 0.000 1.014 280 L CA -1.171 53.667 54.840 -0.003 0.000 0.820 280 L CB 1.613 43.667 42.059 -0.008 0.000 1.352 280 L HN -0.099 nan 8.230 nan 0.000 0.421 281 E N 2.588 122.803 120.200 0.026 0.000 2.452 281 E HA 0.127 4.480 4.350 0.005 0.000 0.293 281 E C 1.095 177.729 176.600 0.057 0.000 1.535 281 E CA 0.027 56.453 56.400 0.042 0.000 1.816 281 E CB 0.106 29.831 29.700 0.041 0.000 1.494 281 E HN 0.533 nan 8.360 nan 0.000 0.464 282 L N -0.194 121.065 121.223 0.059 0.000 2.201 282 L HA -0.164 4.179 4.340 0.005 0.000 0.212 282 L C 2.104 179.087 176.870 0.187 0.000 1.105 282 L CA 0.471 55.389 54.840 0.131 0.000 0.775 282 L CB -0.270 41.867 42.059 0.130 0.000 0.913 282 L HN 0.272 nan 8.230 nan 0.000 0.440 283 L N 0.089 121.399 121.223 0.145 0.000 2.027 283 L HA -0.167 4.176 4.340 0.005 0.000 0.206 283 L C 2.438 179.429 176.870 0.201 0.000 1.074 283 L CA 1.826 56.778 54.840 0.188 0.000 0.745 283 L CB -0.366 41.786 42.059 0.155 0.000 0.898 283 L HN 0.039 nan 8.230 nan 0.000 0.433 284 K N -0.772 119.702 120.400 0.123 0.000 2.155 284 K HA -0.059 4.264 4.320 0.005 0.000 0.203 284 K C 0.650 177.267 176.600 0.029 0.000 1.052 284 K CA 1.140 57.475 56.287 0.080 0.000 0.948 284 K CB -0.031 32.506 32.500 0.062 0.000 0.728 284 K HN 0.353 nan 8.250 nan 0.000 0.448 285 N N -0.047 118.666 118.700 0.023 0.000 2.726 285 N HA 0.123 4.866 4.740 0.005 0.000 0.253 285 N C -2.410 173.081 175.510 -0.031 0.000 1.530 285 N CA -1.252 51.784 53.050 -0.024 0.000 0.772 285 N CB 1.103 39.589 38.487 -0.002 0.000 1.220 285 N HN -0.155 nan 8.380 nan 0.000 0.508 286 P HA -0.059 nan 4.420 nan 0.000 0.222 286 P C 0.133 177.400 177.300 -0.054 0.000 1.147 286 P CA 1.035 64.054 63.100 -0.135 0.000 0.790 286 P CB 0.342 31.605 31.700 -0.728 0.000 0.780 287 D N 0.202 120.533 120.400 -0.114 0.000 2.263 287 D HA -0.117 4.526 4.640 0.005 0.000 0.208 287 D C 1.950 178.256 176.300 0.011 0.000 0.971 287 D CA 0.922 54.882 54.000 -0.067 0.000 0.867 287 D CB -0.563 40.189 40.800 -0.079 0.000 0.929 287 D HN 0.121 nan 8.370 nan 0.000 0.492 288 V N -1.234 118.702 119.914 0.036 0.000 2.720 288 V HA -0.120 4.003 4.120 0.005 0.000 0.256 288 V C 2.111 178.269 176.094 0.107 0.000 1.082 288 V CA 1.500 63.840 62.300 0.068 0.000 1.101 288 V CB -0.940 30.919 31.823 0.060 0.000 0.693 288 V HN 0.165 nan 8.190 nan 0.000 0.479 289 A N 1.151 124.045 122.820 0.124 0.000 2.172 289 A HA 0.019 4.342 4.320 0.005 0.000 0.216 289 A C 2.257 179.936 177.584 0.159 0.000 1.154 289 A CA 1.613 53.735 52.037 0.142 0.000 0.701 289 A CB -0.518 18.567 19.000 0.142 0.000 0.789 289 A HN 1.019 nan 8.150 nan 0.000 0.465 290 S N -1.626 114.138 115.700 0.107 0.000 2.666 290 S HA 0.099 4.572 4.470 0.005 0.000 0.239 290 S C 1.199 175.766 174.600 -0.054 0.000 1.031 290 S CA 0.561 58.758 58.200 -0.005 0.000 1.015 290 S CB -0.188 62.967 63.200 -0.075 0.000 0.981 290 S HN 0.668 nan 8.310 nan 0.000 0.547 291 S N 0.362 116.140 115.700 0.129 0.000 2.512 291 S HA 0.225 4.698 4.470 0.005 0.000 0.216 291 S C 0.031 174.832 174.600 0.334 0.000 1.006 291 S CA -0.160 58.149 58.200 0.182 0.000 0.915 291 S CB 0.040 63.292 63.200 0.087 0.000 0.824 291 S HN 0.398 nan 8.310 nan 0.000 0.497 292 D N 2.039 122.631 120.400 0.320 0.000 2.469 292 D HA 0.345 4.988 4.640 0.005 0.000 0.251 292 D C -2.207 174.147 176.300 0.090 0.000 1.173 292 D CA -2.113 51.986 54.000 0.165 0.000 0.882 292 D CB 2.380 43.249 40.800 0.116 0.000 1.129 292 D HN -0.047 nan 8.370 nan 0.000 0.549 293 P HA -0.096 nan 4.420 nan 0.000 0.221 293 P C 1.594 178.948 177.300 0.091 0.000 1.150 293 P CA 0.294 63.131 63.100 -0.438 0.000 0.800 293 P CB 0.719 31.948 31.700 -0.784 0.000 0.787 294 V N 0.674 120.651 119.914 0.105 0.000 2.295 294 V HA -0.225 3.898 4.120 0.005 0.000 0.246 294 V C 2.707 178.921 176.094 0.201 0.000 1.049 294 V CA 1.632 64.037 62.300 0.176 0.000 1.024 294 V CB -1.033 30.842 31.823 0.087 0.000 0.648 294 V HN -0.002 nan 8.190 nan 0.000 0.447 295 I N 0.371 121.031 120.570 0.151 0.000 2.226 295 I HA -0.243 3.930 4.170 0.005 0.000 0.245 295 I C 2.706 178.936 176.117 0.188 0.000 1.100 295 I CA 1.412 62.801 61.300 0.149 0.000 1.374 295 I CB -0.668 37.400 38.000 0.113 0.000 1.057 295 I HN 0.296 nan 8.210 nan 0.000 0.413 296 A N 0.986 123.940 122.820 0.222 0.000 1.873 296 A HA -0.251 4.072 4.320 0.005 0.000 0.218 296 A C 2.197 179.926 177.584 0.242 0.000 1.193 296 A CA 1.763 53.949 52.037 0.249 0.000 0.629 296 A CB -1.207 18.028 19.000 0.393 0.000 0.826 296 A HN 0.362 nan 8.150 nan 0.000 0.447 297 F N -0.076 120.078 119.950 0.341 0.000 2.171 297 F HA -0.142 4.389 4.527 0.006 0.000 0.300 297 F C 2.425 178.349 175.800 0.206 0.000 1.090 297 F CA 1.668 59.865 58.000 0.328 0.000 1.293 297 F CB -0.065 39.147 39.000 0.353 0.000 1.013 297 F HN 0.137 nan 8.300 nan 0.000 0.486 298 K N -0.201 120.419 120.400 0.366 0.000 2.103 298 K HA -0.186 4.137 4.320 0.005 0.000 0.207 298 K C 2.120 178.894 176.600 0.291 0.000 1.048 298 K CA 1.966 58.452 56.287 0.331 0.000 0.930 298 K CB -0.589 32.087 32.500 0.292 0.000 0.716 298 K HN 0.374 nan 8.250 nan 0.000 0.444 299 T N -0.931 113.753 114.554 0.218 0.000 2.788 299 T HA -0.075 4.278 4.350 0.005 0.000 0.268 299 T C 2.105 176.977 174.700 0.287 0.000 1.044 299 T CA 1.082 63.289 62.100 0.178 0.000 1.139 299 T CB -0.232 68.648 68.868 0.020 0.000 0.867 299 T HN 0.165 nan 8.240 nan 0.000 0.454 300 A N 1.555 124.526 122.820 0.252 0.000 1.898 300 A HA 0.184 4.507 4.320 0.005 0.000 0.216 300 A C 2.402 180.178 177.584 0.320 0.000 1.181 300 A CA 1.303 53.515 52.037 0.293 0.000 0.620 300 A CB -0.746 18.444 19.000 0.315 0.000 0.819 300 A HN 0.597 nan 8.150 nan 0.000 0.442 301 I N -2.463 118.131 120.570 0.040 0.000 2.315 301 I HA -0.226 3.947 4.170 0.005 0.000 0.248 301 I C 2.373 178.061 176.117 -0.715 0.000 1.117 301 I CA 1.289 62.248 61.300 -0.568 0.000 1.404 301 I CB -0.365 36.995 38.000 -1.066 0.000 1.071 301 I HN 0.706 nan 8.210 nan 0.000 0.419 302 W N 1.852 122.750 121.300 -0.669 0.000 2.318 302 W HA -0.335 4.328 4.660 0.005 0.000 0.313 302 W C 2.351 178.789 176.519 -0.136 0.000 1.221 302 W CA 1.681 58.807 57.345 -0.365 0.000 1.266 302 W CB -0.585 28.899 29.460 0.040 0.000 1.150 302 W HN 0.133 nan 8.180 nan 0.000 0.496 303 F N 0.001 119.906 119.950 -0.075 0.000 2.134 303 F HA -0.213 4.316 4.527 0.005 0.000 0.299 303 F C 2.309 177.943 175.800 -0.276 0.000 1.097 303 F CA 2.440 60.263 58.000 -0.296 0.000 1.264 303 F CB -1.020 38.016 39.000 0.060 0.000 1.001 303 F HN 0.089 nan 8.300 nan 0.000 0.479 304 W N 0.373 121.612 121.300 -0.101 0.000 2.374 304 W HA -0.199 4.463 4.660 0.004 0.000 0.288 304 W C 1.416 177.777 176.519 -0.263 0.000 1.218 304 W CA 1.157 58.451 57.345 -0.085 0.000 1.245 304 W CB -0.060 29.437 29.460 0.062 0.000 1.126 304 W HN 0.058 nan 8.180 nan 0.000 0.545 305 M N -0.027 119.400 119.600 -0.289 0.000 2.441 305 M HA 0.091 4.574 4.480 0.005 0.000 0.244 305 M C 0.079 176.144 176.300 -0.392 0.000 1.122 305 M CA 0.840 55.960 55.300 -0.301 0.000 1.041 305 M CB -0.761 31.654 32.600 -0.308 0.000 1.438 305 M HN -0.374 nan 8.290 nan 0.000 0.484 306 T N 4.103 118.271 114.554 -0.643 0.000 2.756 306 T HA 0.390 4.743 4.350 0.005 0.000 0.290 306 T C -2.382 171.952 174.700 -0.610 0.000 0.985 306 T CA -1.172 60.525 62.100 -0.672 0.000 0.955 306 T CB 1.615 69.809 68.868 -1.123 0.000 0.930 306 T HN 0.085 nan 8.240 nan 0.000 0.451 307 P HA 0.197 nan 4.420 nan 0.000 0.275 307 P C -0.847 176.244 177.300 -0.348 0.000 1.227 307 P CA -0.419 62.456 63.100 -0.374 0.000 0.781 307 P CB 0.785 32.342 31.700 -0.238 0.000 0.906 308 Q N 1.098 120.677 119.800 -0.369 0.000 3.244 308 Q HA 0.431 4.774 4.340 0.005 0.000 0.249 308 Q C -0.347 175.509 176.000 -0.240 0.000 0.951 308 Q CA -0.689 54.952 55.803 -0.271 0.000 0.740 308 Q CB 1.414 29.978 28.738 -0.290 0.000 1.334 308 Q HN 0.572 nan 8.270 nan 0.000 0.448 309 A N 2.758 125.473 122.820 -0.174 0.000 2.608 309 A HA -0.011 4.312 4.320 0.005 0.000 0.239 309 A C -0.943 176.574 177.584 -0.111 0.000 1.018 309 A CA -0.372 51.587 52.037 -0.131 0.000 0.766 309 A CB -0.064 18.897 19.000 -0.065 0.000 0.928 309 A HN 0.484 nan 8.150 nan 0.000 0.512 310 P HA 0.013 nan 4.420 nan 0.000 0.242 310 P C -0.167 176.984 177.300 -0.247 0.000 1.197 310 P CA 0.614 63.682 63.100 -0.055 0.000 0.765 310 P CB 0.060 31.824 31.700 0.106 0.000 0.936 311 K N 2.173 122.257 120.400 -0.527 0.000 2.298 311 K HA 0.262 4.585 4.320 0.005 0.000 0.280 311 K C -2.098 174.127 176.600 -0.625 0.000 1.032 311 K CA -1.860 53.864 56.287 -0.938 0.000 0.958 311 K CB 0.092 32.014 32.500 -0.962 0.000 0.978 311 K HN 0.130 nan 8.250 nan 0.000 0.472 312 P HA -0.025 nan 4.420 nan 0.000 0.275 312 P C -0.548 176.394 177.300 -0.596 0.000 1.266 312 P CA -0.527 62.229 63.100 -0.574 0.000 0.793 312 P CB 0.665 31.823 31.700 -0.904 0.000 1.074 313 S N -0.714 114.706 115.700 -0.466 0.000 2.585 313 S HA 0.061 4.534 4.470 0.005 0.000 0.273 313 S C 1.422 175.668 174.600 -0.591 0.000 1.339 313 S CA -0.504 57.386 58.200 -0.516 0.000 1.028 313 S CB -0.442 62.538 63.200 -0.367 0.000 0.906 313 S HN 0.529 nan 8.310 nan 0.000 0.528 314 C N 1.593 120.426 119.300 -0.778 0.000 2.413 314 C HA -0.083 4.380 4.460 0.005 0.000 0.277 314 C C 2.520 176.966 174.990 -0.908 0.000 1.265 314 C CA 1.573 59.961 59.018 -1.049 0.000 1.752 314 C CB -2.090 24.554 27.740 -1.828 0.000 1.998 314 C HN 1.145 nan 8.230 nan 0.000 0.489 315 H N 1.362 119.922 119.070 -0.849 0.000 2.319 315 H HA -0.138 4.421 4.556 0.005 0.000 0.299 315 H C 1.700 176.958 175.328 -0.116 0.000 1.092 315 H CA 2.271 58.163 56.048 -0.261 0.000 1.302 315 H CB -0.382 29.357 29.762 -0.039 0.000 1.373 315 H HN 0.346 nan 8.280 nan 0.000 0.497 316 D N -0.488 119.789 120.400 -0.205 0.000 2.144 316 D HA -0.127 4.516 4.640 0.005 0.000 0.199 316 D C 2.450 178.702 176.300 -0.079 0.000 0.984 316 D CA 1.215 55.131 54.000 -0.140 0.000 0.834 316 D CB -0.279 40.495 40.800 -0.042 0.000 0.955 316 D HN 0.292 nan 8.370 nan 0.000 0.465 317 V N 0.718 120.542 119.914 -0.151 0.000 2.270 317 V HA -0.195 3.928 4.120 0.005 0.000 0.245 317 V C 2.355 178.461 176.094 0.020 0.000 1.043 317 V CA 1.014 63.297 62.300 -0.028 0.000 1.014 317 V CB -0.264 31.434 31.823 -0.208 0.000 0.645 317 V HN 0.129 nan 8.190 nan 0.000 0.447 318 I N 0.951 121.499 120.570 -0.036 0.000 2.676 318 I HA -0.127 4.046 4.170 0.005 0.000 0.259 318 I C 2.083 178.230 176.117 0.051 0.000 1.194 318 I CA 1.779 63.127 61.300 0.079 0.000 1.473 318 I CB -0.193 37.943 38.000 0.227 0.000 1.096 318 I HN 0.514 nan 8.210 nan 0.000 0.443 319 T N -3.717 110.803 114.554 -0.057 0.000 3.186 319 T HA 0.161 4.514 4.350 0.005 0.000 0.257 319 T C 0.399 175.085 174.700 -0.023 0.000 1.029 319 T CA -0.063 61.992 62.100 -0.074 0.000 0.916 319 T CB -0.341 68.390 68.868 -0.229 0.000 1.041 319 T HN 0.305 nan 8.240 nan 0.000 0.562 320 D N 1.449 121.865 120.400 0.026 0.000 2.772 320 D HA -0.155 4.488 4.640 0.005 0.000 0.233 320 D C 0.595 176.921 176.300 0.044 0.000 1.143 320 D CA 0.732 54.763 54.000 0.053 0.000 0.700 320 D CB -1.257 39.569 40.800 0.043 0.000 1.076 320 D HN 0.639 nan 8.370 nan 0.000 0.430 321 Q N -1.542 118.291 119.800 0.055 0.000 2.246 321 Q HA 0.056 4.399 4.340 0.005 0.000 0.222 321 Q C 0.545 176.625 176.000 0.133 0.000 0.851 321 Q CA -0.297 55.542 55.803 0.061 0.000 0.945 321 Q CB 0.776 29.533 28.738 0.032 0.000 1.122 321 Q HN 0.404 nan 8.270 nan 0.000 0.508 322 W N 2.389 123.663 121.300 -0.043 0.000 2.338 322 W HA 0.286 4.949 4.660 0.004 0.000 0.307 322 W C -0.585 175.926 176.519 -0.014 0.000 1.167 322 W CA -0.805 56.520 57.345 -0.033 0.000 1.208 322 W CB 0.915 30.350 29.460 -0.042 0.000 1.228 322 W HN -0.167 nan 8.180 nan 0.000 0.499 323 E N 8.500 128.437 120.200 -0.438 0.000 2.073 323 E HA 0.380 4.733 4.350 0.005 0.000 0.269 323 E C -2.212 173.831 176.600 -0.929 0.000 0.917 323 E CA -2.563 53.505 56.400 -0.554 0.000 0.757 323 E CB 0.762 30.313 29.700 -0.248 0.000 1.111 323 E HN 0.114 nan 8.360 nan 0.000 0.410 324 P HA -0.020 nan 4.420 nan 0.000 0.265 324 P C -0.348 176.726 177.300 -0.377 0.000 1.193 324 P CA -0.088 62.406 63.100 -1.010 0.000 0.765 324 P CB 0.917 32.115 31.700 -0.836 0.000 0.823 325 S N 1.794 117.411 115.700 -0.138 0.000 2.608 325 S HA 0.310 4.783 4.470 0.005 0.000 0.261 325 S C 1.596 176.166 174.600 -0.050 0.000 1.314 325 S CA -0.016 58.156 58.200 -0.047 0.000 0.992 325 S CB 0.383 63.611 63.200 0.048 0.000 0.935 325 S HN 0.511 nan 8.310 nan 0.000 0.564 326 A N 1.430 124.230 122.820 -0.033 0.000 1.908 326 A HA 0.093 4.416 4.320 0.005 0.000 0.218 326 A C 2.441 180.017 177.584 -0.014 0.000 1.181 326 A CA 2.027 54.047 52.037 -0.029 0.000 0.627 326 A CB -1.781 17.207 19.000 -0.021 0.000 0.818 326 A HN 1.382 nan 8.150 nan 0.000 0.445 327 A N 0.016 122.840 122.820 0.006 0.000 1.902 327 A HA -0.202 4.121 4.320 0.005 0.000 0.217 327 A C 1.805 179.394 177.584 0.008 0.000 1.181 327 A CA 1.841 53.886 52.037 0.012 0.000 0.623 327 A CB -0.600 18.419 19.000 0.033 0.000 0.818 327 A HN 0.503 nan 8.150 nan 0.000 0.443 328 D N 0.153 120.576 120.400 0.037 0.000 2.104 328 D HA -0.146 4.497 4.640 0.005 0.000 0.194 328 D C 1.950 178.246 176.300 -0.006 0.000 0.994 328 D CA 1.183 55.211 54.000 0.047 0.000 0.830 328 D CB -0.323 40.586 40.800 0.181 0.000 0.959 328 D HN 0.313 nan 8.370 nan 0.000 0.452 329 I N 0.932 121.483 120.570 -0.033 0.000 2.127 329 I HA -0.236 3.937 4.170 0.005 0.000 0.241 329 I C 2.589 178.688 176.117 -0.031 0.000 1.075 329 I CA 0.980 62.253 61.300 -0.044 0.000 1.334 329 I CB -1.374 36.591 38.000 -0.058 0.000 1.040 329 I HN -0.050 nan 8.210 nan 0.000 0.405 330 S N 0.423 116.107 115.700 -0.027 0.000 2.400 330 S HA -0.113 4.360 4.470 0.005 0.000 0.232 330 S C 1.917 176.500 174.600 -0.028 0.000 1.025 330 S CA 1.416 59.601 58.200 -0.024 0.000 0.993 330 S CB -0.144 63.044 63.200 -0.019 0.000 0.808 330 S HN 0.503 nan 8.310 nan 0.000 0.478 331 A N -0.519 122.278 122.820 -0.039 0.000 2.251 331 A HA 0.510 4.832 4.320 0.005 0.000 0.209 331 A C 1.628 179.176 177.584 -0.060 0.000 1.187 331 A CA 0.848 52.850 52.037 -0.059 0.000 0.823 331 A CB -0.939 18.004 19.000 -0.096 0.000 0.846 331 A HN 1.284 nan 8.150 nan 0.000 0.486 332 G N -0.411 108.366 108.800 -0.038 0.000 2.148 332 G HA2 -0.285 3.678 3.960 0.005 0.000 0.254 332 G HA3 -0.285 3.678 3.960 0.005 0.000 0.254 332 G C 0.304 175.198 174.900 -0.009 0.000 0.981 332 G CA 0.269 45.356 45.100 -0.021 0.000 0.670 332 G HN 0.584 nan 8.290 nan 0.000 0.528 333 R N 0.159 120.651 120.500 -0.014 0.000 2.325 333 R HA 0.491 4.834 4.340 0.005 0.000 0.323 333 R C 0.293 176.722 176.300 0.215 0.000 1.177 333 R CA 0.030 56.162 56.100 0.053 0.000 1.018 333 R CB 0.166 30.426 30.300 -0.065 0.000 1.070 333 R HN 0.337 nan 8.270 nan 0.000 0.495 334 L N 4.102 125.438 121.223 0.190 0.000 2.330 334 L HA 0.496 4.839 4.340 0.005 0.000 0.271 334 L C -2.147 174.918 176.870 0.325 0.000 1.013 334 L CA -2.825 52.123 54.840 0.180 0.000 0.816 334 L CB 1.813 43.920 42.059 0.080 0.000 1.287 334 L HN 0.220 nan 8.230 nan 0.000 0.435 335 P HA 0.211 nan 4.420 nan 0.000 0.263 335 P C -0.145 177.291 177.300 0.227 0.000 1.195 335 P CA 0.269 63.595 63.100 0.375 0.000 0.762 335 P CB 0.628 32.491 31.700 0.273 0.000 0.799 336 G N 1.801 110.722 108.800 0.201 0.000 2.324 336 G HA2 -0.026 3.937 3.960 0.005 0.000 0.293 336 G HA3 -0.026 3.937 3.960 0.005 0.000 0.293 336 G C -0.643 174.355 174.900 0.163 0.000 1.297 336 G CA -0.594 44.619 45.100 0.188 0.000 0.853 336 G HN 0.271 nan 8.290 nan 0.000 0.535 337 Y N 1.066 121.382 120.300 0.027 0.000 2.274 337 Y HA 0.062 4.615 4.550 0.005 0.000 0.290 337 Y C 2.585 178.465 175.900 -0.033 0.000 1.145 337 Y CA 3.092 61.136 58.100 -0.093 0.000 1.203 337 Y CB -0.281 38.035 38.460 -0.239 0.000 0.984 337 Y HN 0.649 nan 8.280 nan 0.000 0.533 338 G N -0.811 108.044 108.800 0.091 0.000 2.440 338 G HA2 -0.257 3.706 3.960 0.005 0.000 0.218 338 G HA3 -0.257 3.706 3.960 0.005 0.000 0.218 338 G C 1.764 176.641 174.900 -0.038 0.000 1.154 338 G CA 1.307 46.419 45.100 0.021 0.000 0.767 338 G HN 0.334 nan 8.290 nan 0.000 0.552 339 V N 0.895 120.805 119.914 -0.007 0.000 2.626 339 V HA -0.077 4.046 4.120 0.005 0.000 0.252 339 V C 2.748 178.793 176.094 -0.082 0.000 1.067 339 V CA 1.187 63.480 62.300 -0.010 0.000 1.081 339 V CB -0.220 31.606 31.823 0.006 0.000 0.686 339 V HN 0.408 nan 8.190 nan 0.000 0.468 340 I N -0.332 120.126 120.570 -0.186 0.000 2.252 340 I HA -0.216 3.957 4.170 0.005 0.000 0.245 340 I C 2.505 178.483 176.117 -0.231 0.000 1.102 340 I CA 1.717 62.853 61.300 -0.274 0.000 1.385 340 I CB -0.641 37.158 38.000 -0.335 0.000 1.064 340 I HN 0.284 nan 8.210 nan 0.000 0.414 341 T N 0.576 114.952 114.554 -0.296 0.000 2.720 341 T HA -0.212 4.141 4.350 0.005 0.000 0.268 341 T C 1.826 176.490 174.700 -0.060 0.000 1.037 341 T CA 1.650 63.631 62.100 -0.198 0.000 1.144 341 T CB -0.400 68.347 68.868 -0.202 0.000 0.864 341 T HN 0.289 nan 8.240 nan 0.000 0.444 342 N N 1.100 119.790 118.700 -0.015 0.000 2.084 342 N HA -0.023 4.720 4.740 0.005 0.000 0.190 342 N C 1.814 177.431 175.510 0.179 0.000 1.030 342 N CA 1.130 54.236 53.050 0.093 0.000 0.849 342 N CB -0.429 38.116 38.487 0.096 0.000 1.012 342 N HN 0.406 nan 8.380 nan 0.000 0.423 343 I N 0.452 121.075 120.570 0.088 0.000 2.208 343 I HA -0.260 3.913 4.170 0.005 0.000 0.245 343 I C 2.065 178.219 176.117 0.061 0.000 1.097 343 I CA 0.918 62.171 61.300 -0.078 0.000 1.363 343 I CB -0.139 37.685 38.000 -0.293 0.000 1.051 343 I HN 0.124 nan 8.210 nan 0.000 0.413 344 I N -0.011 120.614 120.570 0.092 0.000 2.233 344 I HA -0.198 3.975 4.170 0.005 0.000 0.243 344 I C 1.081 177.249 176.117 0.085 0.000 1.093 344 I CA 1.308 62.688 61.300 0.133 0.000 1.380 344 I CB -0.008 38.020 38.000 0.046 0.000 1.067 344 I HN 0.261 nan 8.210 nan 0.000 0.413 345 N N -0.261 118.477 118.700 0.065 0.000 2.498 345 N HA 0.129 4.872 4.740 0.005 0.000 0.272 345 N C 0.784 176.333 175.510 0.065 0.000 1.534 345 N CA 0.323 53.414 53.050 0.070 0.000 0.873 345 N CB 0.370 38.893 38.487 0.061 0.000 1.415 345 N HN 0.098 nan 8.380 nan 0.000 0.496 346 G N -0.293 108.554 108.800 0.079 0.000 2.442 346 G HA2 -0.206 3.757 3.960 0.005 0.000 0.219 346 G HA3 -0.206 3.757 3.960 0.005 0.000 0.219 346 G C 1.355 176.288 174.900 0.055 0.000 1.141 346 G CA 1.026 46.166 45.100 0.068 0.000 0.763 346 G HN 0.384 nan 8.290 nan 0.000 0.554 347 G N 0.328 109.168 108.800 0.068 0.000 2.470 347 G HA2 -0.025 3.938 3.960 0.005 0.000 0.220 347 G HA3 -0.025 3.938 3.960 0.005 0.000 0.220 347 G C 1.543 176.473 174.900 0.049 0.000 1.121 347 G CA 0.530 45.662 45.100 0.054 0.000 0.766 347 G HN 0.456 nan 8.290 nan 0.000 0.553 348 L N -0.987 120.270 121.223 0.056 0.000 2.664 348 L HA 0.348 4.691 4.340 0.005 0.000 0.233 348 L C 1.936 178.834 176.870 0.047 0.000 1.113 348 L CA 0.251 55.124 54.840 0.056 0.000 0.896 348 L CB 0.361 42.463 42.059 0.072 0.000 1.163 348 L HN 0.199 nan 8.230 nan 0.000 0.497 349 E N -1.686 118.537 120.200 0.038 0.000 2.583 349 E HA 0.118 4.471 4.350 0.005 0.000 0.204 349 E C 0.409 177.020 176.600 0.017 0.000 0.860 349 E CA -0.100 56.316 56.400 0.027 0.000 1.473 349 E CB 0.715 30.426 29.700 0.019 0.000 1.469 349 E HN 0.260 nan 8.360 nan 0.000 0.788 350 c N 0.855 119.463 118.600 0.013 0.000 2.480 350 c HA 0.580 5.153 4.570 0.005 0.000 0.344 350 c C 1.389 175.481 174.090 0.002 0.000 1.380 350 c CA 0.434 56.765 56.329 0.003 0.000 2.386 350 c CB 0.693 43.199 42.510 -0.007 0.000 2.210 350 c HN 0.627 nan 8.230 nan 0.000 0.640 351 A N -0.153 122.665 122.820 -0.004 0.000 2.826 351 A HA 0.084 4.407 4.320 0.005 0.000 0.274 351 A C 1.412 178.999 177.584 0.005 0.000 1.443 351 A CA 1.612 53.647 52.037 -0.003 0.000 0.833 351 A CB -1.893 17.102 19.000 -0.008 0.000 1.023 351 A HN 2.938 nan 8.150 nan 0.000 0.600 352 G N -2.174 106.632 108.800 0.010 0.000 2.148 352 G HA2 -0.369 3.594 3.960 0.005 0.000 0.254 352 G HA3 -0.369 3.594 3.960 0.005 0.000 0.254 352 G C 0.751 175.662 174.900 0.017 0.000 0.981 352 G CA 1.318 46.426 45.100 0.015 0.000 0.670 352 G HN 1.051 nan 8.290 nan 0.000 0.528 353 R N -0.332 120.178 120.500 0.017 0.000 2.096 353 R HA 0.032 4.375 4.340 0.005 0.000 0.235 353 R C 0.507 176.824 176.300 0.027 0.000 1.127 353 R CA 1.400 57.513 56.100 0.022 0.000 0.968 353 R CB 0.101 30.414 30.300 0.023 0.000 0.861 353 R HN 0.309 nan 8.270 nan 0.000 0.440 354 D N -0.424 119.993 120.400 0.028 0.000 2.586 354 D HA 0.074 4.717 4.640 0.005 0.000 0.254 354 D C 0.662 176.982 176.300 0.032 0.000 1.248 354 D CA -0.108 53.913 54.000 0.035 0.000 0.843 354 D CB 1.164 41.991 40.800 0.045 0.000 1.332 354 D HN -0.235 nan 8.370 nan 0.000 0.523 355 V N 1.821 121.753 119.914 0.030 0.000 2.392 355 V HA -0.264 3.859 4.120 0.005 0.000 0.249 355 V C 2.615 178.731 176.094 0.036 0.000 1.059 355 V CA 2.345 64.663 62.300 0.030 0.000 1.051 355 V CB -0.535 31.305 31.823 0.029 0.000 0.658 355 V HN 0.566 nan 8.190 nan 0.000 0.455 356 A N -0.182 122.664 122.820 0.045 0.000 1.883 356 A HA -0.270 4.053 4.320 0.005 0.000 0.217 356 A C 2.310 179.938 177.584 0.072 0.000 1.186 356 A CA 2.182 54.254 52.037 0.059 0.000 0.624 356 A CB -0.437 18.603 19.000 0.067 0.000 0.822 356 A HN 0.568 nan 8.150 nan 0.000 0.444 357 K N -0.574 119.867 120.400 0.068 0.000 2.057 357 K HA -0.025 4.298 4.320 0.005 0.000 0.206 357 K C 1.866 178.398 176.600 -0.115 0.000 1.050 357 K CA 1.273 57.587 56.287 0.045 0.000 0.935 357 K CB -0.329 32.218 32.500 0.079 0.000 0.715 357 K HN 0.303 nan 8.250 nan 0.000 0.439 358 V N 1.831 121.717 119.914 -0.047 0.000 2.343 358 V HA -0.244 3.879 4.120 0.005 0.000 0.247 358 V C 2.347 178.457 176.094 0.026 0.000 1.051 358 V CA 1.612 63.895 62.300 -0.029 0.000 1.036 358 V CB -0.447 31.381 31.823 0.009 0.000 0.654 358 V HN 0.327 nan 8.190 nan 0.000 0.451 359 Q N -0.304 119.519 119.800 0.039 0.000 2.124 359 Q HA -0.239 4.104 4.340 0.005 0.000 0.202 359 Q C 2.039 178.076 176.000 0.062 0.000 0.977 359 Q CA 1.976 57.812 55.803 0.055 0.000 0.850 359 Q CB -0.534 28.229 28.738 0.042 0.000 0.901 359 Q HN 0.739 nan 8.270 nan 0.000 0.429 360 D N 0.398 120.842 120.400 0.074 0.000 2.117 360 D HA -0.123 4.520 4.640 0.005 0.000 0.197 360 D C 1.866 178.312 176.300 0.243 0.000 0.987 360 D CA 1.034 55.121 54.000 0.144 0.000 0.829 360 D CB 0.170 41.170 40.800 0.334 0.000 0.961 360 D HN 0.103 nan 8.370 nan 0.000 0.460 361 R N -0.160 120.418 120.500 0.130 0.000 2.091 361 R HA -0.094 4.249 4.340 0.005 0.000 0.238 361 R C 2.541 179.115 176.300 0.457 0.000 1.136 361 R CA 1.275 57.550 56.100 0.291 0.000 0.959 361 R CB -0.388 29.966 30.300 0.091 0.000 0.856 361 R HN 0.335 nan 8.270 nan 0.000 0.437 362 I N -0.022 120.748 120.570 0.333 0.000 2.252 362 I HA -0.266 3.907 4.170 0.005 0.000 0.245 362 I C 2.618 178.808 176.117 0.121 0.000 1.102 362 I CA 1.038 62.495 61.300 0.262 0.000 1.385 362 I CB -0.287 37.835 38.000 0.203 0.000 1.064 362 I HN 0.163 nan 8.210 nan 0.000 0.414 363 S N 0.631 116.362 115.700 0.050 0.000 2.370 363 S HA -0.188 4.285 4.470 0.005 0.000 0.226 363 S C 1.999 176.495 174.600 -0.173 0.000 1.033 363 S CA 1.554 59.698 58.200 -0.093 0.000 1.011 363 S CB -0.317 62.776 63.200 -0.179 0.000 0.852 363 S HN 0.288 nan 8.310 nan 0.000 0.457 364 F N 0.500 120.411 119.950 -0.064 0.000 2.102 364 F HA -0.021 4.509 4.527 0.004 0.000 0.298 364 F C 2.256 177.798 175.800 -0.430 0.000 1.105 364 F CA 1.485 59.295 58.000 -0.316 0.000 1.239 364 F CB -1.134 37.803 39.000 -0.105 0.000 0.991 364 F HN 0.329 nan 8.300 nan 0.000 0.474 365 Y N 1.394 121.659 120.300 -0.059 0.000 2.145 365 Y HA -0.269 4.284 4.550 0.005 0.000 0.286 365 Y C 2.773 178.605 175.900 -0.113 0.000 1.145 365 Y CA 2.095 60.113 58.100 -0.137 0.000 1.148 365 Y CB -1.137 36.925 38.460 -0.663 0.000 0.981 365 Y HN 0.170 nan 8.280 nan 0.000 0.507 366 T N -1.431 112.982 114.554 -0.234 0.000 2.867 366 T HA -0.171 4.182 4.350 0.005 0.000 0.268 366 T C 2.072 176.667 174.700 -0.175 0.000 1.057 366 T CA 1.323 63.259 62.100 -0.273 0.000 1.136 366 T CB -0.510 68.264 68.868 -0.156 0.000 0.874 366 T HN 0.407 nan 8.240 nan 0.000 0.466 367 R N -0.225 120.173 120.500 -0.169 0.000 2.073 367 R HA -0.124 4.219 4.340 0.005 0.000 0.234 367 R C 2.171 178.486 176.300 0.025 0.000 1.134 367 R CA 1.511 57.540 56.100 -0.117 0.000 0.952 367 R CB -0.469 29.715 30.300 -0.194 0.000 0.850 367 R HN 0.420 nan 8.270 nan 0.000 0.433 368 Y N 0.150 120.487 120.300 0.062 0.000 2.242 368 Y HA -0.175 4.377 4.550 0.004 0.000 0.291 368 Y C 2.592 178.589 175.900 0.161 0.000 1.137 368 Y CA 0.237 58.408 58.100 0.119 0.000 1.181 368 Y CB -1.041 37.583 38.460 0.273 0.000 0.989 368 Y HN 0.189 nan 8.280 nan 0.000 0.527 369 C N -0.250 119.134 119.300 0.141 0.000 2.425 369 C HA -0.120 4.343 4.460 0.005 0.000 0.277 369 C C 3.049 178.081 174.990 0.070 0.000 1.280 369 C CA 1.308 60.351 59.018 0.042 0.000 1.744 369 C CB -1.536 26.039 27.740 -0.275 0.000 1.989 369 C HN 0.727 nan 8.230 nan 0.000 0.491 370 G N 0.119 108.928 108.800 0.015 0.000 2.418 370 G HA2 -0.208 3.755 3.960 0.005 0.000 0.217 370 G HA3 -0.208 3.755 3.960 0.005 0.000 0.217 370 G C 1.582 176.490 174.900 0.014 0.000 1.158 370 G CA 0.730 45.833 45.100 0.005 0.000 0.771 370 G HN 0.513 nan 8.290 nan 0.000 0.545 371 M N -0.581 119.023 119.600 0.006 0.000 2.175 371 M HA 0.139 4.622 4.480 0.005 0.000 0.264 371 M C 2.048 178.264 176.300 -0.141 0.000 1.063 371 M CA 1.004 56.245 55.300 -0.097 0.000 1.119 371 M CB -0.187 32.308 32.600 -0.174 0.000 1.377 371 M HN 0.172 nan 8.290 nan 0.000 0.415 372 F N 0.222 120.177 119.950 0.008 0.000 2.615 372 F HA 0.191 4.720 4.527 0.003 0.000 0.297 372 F C 1.731 177.533 175.800 0.002 0.000 1.124 372 F CA 0.881 58.885 58.000 0.005 0.000 1.451 372 F CB -0.368 38.646 39.000 0.024 0.000 1.103 372 F HN 0.335 nan 8.300 nan 0.000 0.569 373 G N 1.135 110.030 108.800 0.158 0.000 2.212 373 G HA2 -0.126 3.837 3.960 0.005 0.000 0.255 373 G HA3 -0.126 3.837 3.960 0.005 0.000 0.255 373 G C -0.137 174.814 174.900 0.086 0.000 1.062 373 G CA 0.157 45.311 45.100 0.091 0.000 0.815 373 G HN 0.570 nan 8.290 nan 0.000 0.497 374 V N -3.427 116.541 119.914 0.089 0.000 3.046 374 V HA 0.878 5.001 4.120 0.005 0.000 0.316 374 V C -0.058 176.041 176.094 0.008 0.000 1.104 374 V CA -1.254 61.076 62.300 0.049 0.000 1.006 374 V CB 2.278 34.130 31.823 0.049 0.000 1.058 374 V HN 0.191 nan 8.190 nan 0.000 0.440 375 D N 2.746 123.151 120.400 0.009 0.000 2.277 375 D HA 0.429 5.072 4.640 0.005 0.000 0.249 375 D C -1.418 174.872 176.300 -0.017 0.000 1.134 375 D CA -1.989 52.007 54.000 -0.006 0.000 0.863 375 D CB 2.091 42.903 40.800 0.020 0.000 1.143 375 D HN 0.494 nan 8.370 nan 0.000 0.458 376 P HA 0.054 nan 4.420 nan 0.000 0.222 376 P C 0.675 178.078 177.300 0.172 0.000 1.147 376 P CA 0.766 63.796 63.100 -0.117 0.000 0.790 376 P CB 0.125 31.673 31.700 -0.252 0.000 0.780 377 G N -0.605 108.265 108.800 0.115 0.000 2.728 377 G HA2 -0.129 3.834 3.960 0.005 0.000 0.294 377 G HA3 -0.129 3.834 3.960 0.005 0.000 0.294 377 G C -0.442 174.541 174.900 0.139 0.000 1.342 377 G CA -0.347 44.835 45.100 0.137 0.000 0.866 377 G HN 0.257 nan 8.290 nan 0.000 0.534 378 S N 0.741 116.517 115.700 0.126 0.000 2.669 378 S HA 0.581 5.054 4.470 0.005 0.000 0.270 378 S C 0.700 175.382 174.600 0.138 0.000 1.225 378 S CA 0.140 58.407 58.200 0.112 0.000 0.991 378 S CB 0.810 64.061 63.200 0.085 0.000 0.987 378 S HN 1.445 nan 8.310 nan 0.000 0.552 379 N N -0.059 118.712 118.700 0.119 0.000 2.738 379 N HA -0.149 4.594 4.740 0.005 0.000 0.249 379 N C 0.275 175.882 175.510 0.162 0.000 1.047 379 N CA 0.373 53.497 53.050 0.122 0.000 0.707 379 N CB -1.548 37.010 38.487 0.118 0.000 0.937 379 N HN 0.571 nan 8.380 nan 0.000 0.545 380 I N -1.094 119.586 120.570 0.183 0.000 2.500 380 I HA -0.066 4.107 4.170 0.005 0.000 0.252 380 I C 1.143 177.407 176.117 0.245 0.000 1.142 380 I CA 0.853 62.310 61.300 0.263 0.000 1.451 380 I CB 0.054 38.203 38.000 0.248 0.000 1.093 380 I HN 0.137 nan 8.210 nan 0.000 0.430 381 D N -0.226 120.267 120.400 0.156 0.000 2.326 381 D HA 0.195 4.838 4.640 0.005 0.000 0.251 381 D C 0.030 176.374 176.300 0.075 0.000 1.023 381 D CA -0.461 53.608 54.000 0.115 0.000 0.966 381 D CB 2.195 43.048 40.800 0.088 0.000 1.156 381 D HN 0.229 nan 8.370 nan 0.000 0.494 382 c N 0.698 119.325 118.600 0.046 0.000 3.115 382 c HA 0.307 4.880 4.570 0.005 0.000 0.277 382 c C 1.217 175.314 174.090 0.011 0.000 1.460 382 c CA -0.460 55.880 56.329 0.018 0.000 1.789 382 c CB -0.717 41.791 42.510 -0.003 0.000 2.674 382 c HN 0.570 nan 8.230 nan 0.000 0.582 383 D N 1.129 121.542 120.400 0.021 0.000 2.264 383 D HA -0.143 4.500 4.640 0.005 0.000 0.208 383 D C 0.774 177.080 176.300 0.009 0.000 0.966 383 D CA 1.018 55.027 54.000 0.016 0.000 0.864 383 D CB -0.486 40.328 40.800 0.023 0.000 0.933 383 D HN 0.465 nan 8.370 nan 0.000 0.499 384 N N 0.231 118.935 118.700 0.008 0.000 2.275 384 N HA 0.106 4.849 4.740 0.005 0.000 0.236 384 N C -0.517 174.986 175.510 -0.012 0.000 1.154 384 N CA -0.085 52.966 53.050 0.001 0.000 0.866 384 N CB 0.892 39.384 38.487 0.008 0.000 1.093 384 N HN 0.387 nan 8.380 nan 0.000 0.515 385 Q N 0.343 120.129 119.800 -0.023 0.000 2.312 385 Q HA 0.398 4.741 4.340 0.005 0.000 0.263 385 Q C -0.152 175.807 176.000 -0.069 0.000 0.995 385 Q CA -0.768 55.002 55.803 -0.054 0.000 0.853 385 Q CB 2.237 30.933 28.738 -0.070 0.000 1.300 385 Q HN -0.080 nan 8.270 nan 0.000 0.448 386 R N 1.962 122.406 120.500 -0.094 0.000 2.490 386 R HA 0.285 4.628 4.340 0.005 0.000 0.280 386 R C -2.357 173.857 176.300 -0.145 0.000 1.077 386 R CA -1.826 54.218 56.100 -0.093 0.000 1.065 386 R CB -0.131 30.118 30.300 -0.084 0.000 1.003 386 R HN 0.386 nan 8.270 nan 0.000 0.470 387 P HA 0.002 nan 4.420 nan 0.000 0.269 387 P C -0.253 177.002 177.300 -0.076 0.000 1.209 387 P CA 0.070 63.134 63.100 -0.060 0.000 0.776 387 P CB 0.260 31.967 31.700 0.012 0.000 0.876 388 F N 1.536 121.476 119.950 -0.018 0.000 2.535 388 F HA 0.081 4.611 4.527 0.004 0.000 0.332 388 F C 1.467 177.255 175.800 -0.019 0.000 1.208 388 F CA 1.168 59.155 58.000 -0.022 0.000 1.330 388 F CB 0.055 39.025 39.000 -0.050 0.000 1.167 388 F HN 0.333 nan 8.300 nan 0.000 0.597 389 N N 0.000 118.825 118.700 0.208 0.000 1.763 389 N HA 0.000 4.743 4.740 0.005 0.000 0.220 389 N CA 0.000 53.108 53.050 0.097 0.000 0.885 389 N CB 0.000 38.521 38.487 0.057 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667