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 1sw6_1_A DATA FIRST_RESID 212 DATA SEQUENCE GPIITFTHDL TSDFLSSPLK IMKALPSPVV NDNEQKMKLE AFLQRLLFXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS FDSLLQEVND AFPNTQLNLN DATA SEQUENCE IPVDEHGNTP LHWLTSIANL ELVKHLVKHG SNRLYGDNMG ESCLVKAVKS DATA SEQUENCE VNNYDSGTFE ALLDYLYPCL ILEDSMNRTI LHHIIITSGM TGCSAAAKYY DATA SEQUENCE LDILMGWIVK KQNRPIQSGX XXXXXXXXXX XXXXXDSILE NLDLKWIIAN DATA SEQUENCE MLNAQDSNGD TCLNIAARLG NISIVDALLD YGADPFIANK SGLRPVDFGA DATA SEQUENCE G 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 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 212 G C 0.000 174.888 174.900 -0.019 0.000 0.946 212 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 213 P HA 0.517 nan 4.420 nan 0.000 0.279 213 P C -0.489 176.785 177.300 -0.043 0.000 1.252 213 P CA -0.456 62.617 63.100 -0.045 0.000 0.811 213 P CB 1.661 33.334 31.700 -0.045 0.000 1.035 214 I N 2.504 123.030 120.570 -0.074 0.000 2.297 214 I HA 0.266 4.436 4.170 0.001 0.000 0.291 214 I C 0.681 176.725 176.117 -0.122 0.000 1.033 214 I CA -0.718 60.536 61.300 -0.077 0.000 1.253 214 I CB 0.412 38.361 38.000 -0.084 0.000 1.396 214 I HN 0.114 nan 8.210 nan 0.000 0.476 215 I N 6.477 126.940 120.570 -0.178 0.000 2.396 215 I HA 0.145 4.315 4.170 0.001 0.000 0.289 215 I C 0.766 176.679 176.117 -0.339 0.000 1.056 215 I CA -0.064 61.083 61.300 -0.255 0.000 1.365 215 I CB 0.800 38.690 38.000 -0.183 0.000 1.407 215 I HN 0.588 nan 8.210 nan 0.000 0.509 216 T N 2.738 117.051 114.554 -0.403 0.000 2.945 216 T HA 0.738 5.088 4.350 0.001 0.000 0.286 216 T C -0.641 173.671 174.700 -0.646 0.000 1.025 216 T CA -0.654 61.272 62.100 -0.291 0.000 1.039 216 T CB 1.623 70.439 68.868 -0.087 0.000 1.068 216 T HN 0.209 nan 8.240 nan 0.000 0.497 217 F N -0.033 119.906 119.950 -0.019 0.000 2.588 217 F HA 0.564 5.092 4.527 0.001 0.000 0.310 217 F C 1.076 176.823 175.800 -0.089 0.000 1.082 217 F CA -1.030 56.973 58.000 0.006 0.000 0.929 217 F CB 2.601 41.662 39.000 0.101 0.000 1.254 217 F HN 0.826 nan 8.300 nan 0.000 0.455 218 T N -4.474 110.132 114.554 0.086 0.000 3.058 218 T HA 0.012 4.363 4.350 0.001 0.000 0.278 218 T C 1.462 176.103 174.700 -0.099 0.000 0.974 218 T CA 0.221 62.293 62.100 -0.047 0.000 0.893 218 T CB -0.575 68.287 68.868 -0.010 0.000 1.138 218 T HN 0.748 nan 8.240 nan 0.000 0.529 219 H N 3.024 122.135 119.070 0.067 0.000 2.431 219 H HA -0.117 4.440 4.556 0.001 0.000 0.297 219 H C 0.975 176.305 175.328 0.004 0.000 1.115 219 H CA 1.849 57.920 56.048 0.039 0.000 1.277 219 H CB -0.440 29.352 29.762 0.050 0.000 1.372 219 H HN 0.575 nan 8.280 nan 0.000 0.516 220 D N 0.552 120.635 120.400 -0.527 0.000 2.369 220 D HA 0.092 4.733 4.640 0.001 0.000 0.211 220 D C 0.756 176.925 176.300 -0.219 0.000 1.077 220 D CA -0.207 53.612 54.000 -0.300 0.000 0.842 220 D CB -0.315 40.262 40.800 -0.371 0.000 0.947 220 D HN 0.378 nan 8.370 nan 0.000 0.509 221 L N 1.567 122.679 121.223 -0.185 0.000 2.719 221 L HA 0.343 4.684 4.340 0.001 0.000 0.236 221 L C 0.780 177.618 176.870 -0.053 0.000 1.221 221 L CA -0.189 54.586 54.840 -0.110 0.000 1.048 221 L CB 0.650 42.649 42.059 -0.101 0.000 1.364 221 L HN -0.009 nan 8.230 nan 0.000 0.447 222 T N -5.168 109.364 114.554 -0.035 0.000 3.000 222 T HA 0.103 4.454 4.350 0.001 0.000 0.248 222 T C 1.042 175.753 174.700 0.019 0.000 1.034 222 T CA -0.183 61.915 62.100 -0.004 0.000 1.060 222 T CB 0.214 69.084 68.868 0.005 0.000 0.983 222 T HN 0.218 nan 8.240 nan 0.000 0.482 223 S N 2.629 118.345 115.700 0.026 0.000 2.537 223 S HA -0.016 4.454 4.470 0.001 0.000 0.280 223 S C 0.742 175.408 174.600 0.110 0.000 1.335 223 S CA -0.005 58.244 58.200 0.082 0.000 1.025 223 S CB 0.260 63.512 63.200 0.087 0.000 0.836 223 S HN 0.408 nan 8.310 nan 0.000 0.523 224 D N 0.504 121.004 120.400 0.166 0.000 2.183 224 D HA 0.000 4.641 4.640 0.001 0.000 0.205 224 D C 1.528 177.874 176.300 0.077 0.000 0.962 224 D CA 0.881 54.930 54.000 0.081 0.000 0.849 224 D CB -0.171 40.632 40.800 0.005 0.000 0.978 224 D HN 0.508 nan 8.370 nan 0.000 0.488 225 F N 1.321 121.275 119.950 0.007 0.000 2.307 225 F HA -0.067 4.461 4.527 0.001 0.000 0.301 225 F C 2.283 178.091 175.800 0.014 0.000 1.076 225 F CA 0.552 58.562 58.000 0.017 0.000 1.383 225 F CB -0.549 38.465 39.000 0.023 0.000 1.055 225 F HN -0.066 nan 8.300 nan 0.000 0.526 226 L N -1.735 119.596 121.223 0.180 0.000 2.395 226 L HA -0.102 4.238 4.340 0.001 0.000 0.218 226 L C 2.172 179.067 176.870 0.042 0.000 1.130 226 L CA 0.607 55.498 54.840 0.085 0.000 0.826 226 L CB -0.587 41.502 42.059 0.049 0.000 0.941 226 L HN 0.033 nan 8.230 nan 0.000 0.451 227 S N -0.975 114.745 115.700 0.033 0.000 2.371 227 S HA 0.023 4.493 4.470 0.001 0.000 0.219 227 S C 1.182 175.782 174.600 0.000 0.000 1.040 227 S CA -0.022 58.181 58.200 0.005 0.000 0.958 227 S CB 0.140 63.336 63.200 -0.007 0.000 0.860 227 S HN 0.286 nan 8.310 nan 0.000 0.487 228 S N 3.100 118.793 115.700 -0.011 0.000 2.589 228 S HA 0.106 4.577 4.470 0.001 0.000 0.256 228 S C -2.416 172.202 174.600 0.028 0.000 1.383 228 S CA -0.621 57.571 58.200 -0.013 0.000 0.983 228 S CB -0.539 62.625 63.200 -0.059 0.000 0.908 228 S HN 0.320 nan 8.310 nan 0.000 0.572 229 P HA -0.032 nan 4.420 nan 0.000 0.260 229 P C -0.266 177.116 177.300 0.136 0.000 1.172 229 P CA 0.109 63.259 63.100 0.082 0.000 0.760 229 P CB 0.120 31.869 31.700 0.082 0.000 0.773 230 L N 4.287 125.596 121.223 0.144 0.000 2.640 230 L HA -0.068 4.273 4.340 0.001 0.000 0.280 230 L C 1.122 178.269 176.870 0.461 0.000 1.229 230 L CA 1.015 55.962 54.840 0.179 0.000 0.919 230 L CB -0.152 41.860 42.059 -0.079 0.000 1.168 230 L HN 0.569 nan 8.230 nan 0.000 0.496 231 K N 4.115 124.754 120.400 0.397 0.000 2.512 231 K HA 0.521 4.842 4.320 0.001 0.000 0.263 231 K C -0.750 176.098 176.600 0.412 0.000 0.966 231 K CA -1.080 55.464 56.287 0.427 0.000 0.851 231 K CB 1.695 34.352 32.500 0.262 0.000 1.395 231 K HN 0.296 nan 8.250 nan 0.000 0.440 232 I N 1.917 122.704 120.570 0.361 0.000 2.752 232 I HA 0.007 4.178 4.170 0.001 0.000 0.287 232 I C 0.220 176.442 176.117 0.176 0.000 1.188 232 I CA 0.362 61.832 61.300 0.284 0.000 1.427 232 I CB 0.514 38.626 38.000 0.188 0.000 1.365 232 I HN 0.575 nan 8.210 nan 0.000 0.585 233 M N 6.121 125.796 119.600 0.126 0.000 2.572 233 M HA 0.404 4.884 4.480 0.001 0.000 0.299 233 M C -1.159 175.152 176.300 0.020 0.000 1.205 233 M CA -0.820 54.505 55.300 0.041 0.000 0.876 233 M CB 1.944 34.550 32.600 0.011 0.000 1.728 233 M HN 0.386 nan 8.290 nan 0.000 0.458 234 K N 1.892 122.277 120.400 -0.024 0.000 2.218 234 K HA 0.530 4.851 4.320 0.001 0.000 0.276 234 K C -0.281 176.311 176.600 -0.013 0.000 1.022 234 K CA -0.437 55.846 56.287 -0.007 0.000 0.946 234 K CB 1.191 33.679 32.500 -0.020 0.000 1.000 234 K HN 0.757 nan 8.250 nan 0.000 0.468 235 A N 3.316 126.148 122.820 0.019 0.000 2.483 235 A HA 0.098 4.419 4.320 0.001 0.000 0.238 235 A C 0.296 177.897 177.584 0.029 0.000 1.070 235 A CA -0.313 51.739 52.037 0.025 0.000 0.770 235 A CB -0.055 18.985 19.000 0.067 0.000 1.008 235 A HN 0.676 nan 8.150 nan 0.000 0.497 236 L N 3.181 124.418 121.223 0.023 0.000 2.485 236 L HA 0.176 4.517 4.340 0.001 0.000 0.275 236 L C -1.600 175.378 176.870 0.180 0.000 1.207 236 L CA -1.288 53.591 54.840 0.066 0.000 0.855 236 L CB 0.091 42.139 42.059 -0.019 0.000 1.114 236 L HN 0.559 nan 8.230 nan 0.000 0.485 237 P HA -0.039 nan 4.420 nan 0.000 0.268 237 P C -0.312 177.053 177.300 0.109 0.000 1.205 237 P CA -0.219 62.942 63.100 0.102 0.000 0.771 237 P CB 0.943 32.678 31.700 0.059 0.000 0.858 238 S N 4.285 120.000 115.700 0.025 0.000 2.596 238 S HA 0.090 4.561 4.470 0.001 0.000 0.298 238 S C -1.723 172.787 174.600 -0.151 0.000 1.255 238 S CA -0.993 57.152 58.200 -0.092 0.000 1.083 238 S CB -0.857 62.290 63.200 -0.089 0.000 0.837 238 S HN 0.310 nan 8.310 nan 0.000 0.499 239 P HA 0.034 nan 4.420 nan 0.000 0.265 239 P C -0.609 176.594 177.300 -0.160 0.000 1.193 239 P CA -0.202 62.746 63.100 -0.253 0.000 0.765 239 P CB 0.455 31.890 31.700 -0.441 0.000 0.823 240 V N 4.763 124.621 119.914 -0.092 0.000 2.096 240 V HA 0.009 4.130 4.120 0.001 0.000 0.259 240 V C 0.837 176.893 176.094 -0.064 0.000 1.420 240 V CA -0.592 61.667 62.300 -0.070 0.000 1.336 240 V CB 0.079 31.877 31.823 -0.042 0.000 1.394 240 V HN 0.311 nan 8.190 nan 0.000 0.494 241 V N 3.389 123.253 119.914 -0.083 0.000 2.644 241 V HA -0.077 4.044 4.120 0.001 0.000 0.305 241 V C 1.636 177.702 176.094 -0.048 0.000 1.053 241 V CA 0.808 63.067 62.300 -0.069 0.000 1.186 241 V CB 0.401 32.173 31.823 -0.085 0.000 0.895 241 V HN 0.880 nan 8.190 nan 0.000 0.490 242 N N 3.399 122.078 118.700 -0.034 0.000 2.322 242 N HA -0.073 4.667 4.740 0.001 0.000 0.186 242 N C 0.913 176.410 175.510 -0.021 0.000 1.037 242 N CA 0.258 53.294 53.050 -0.024 0.000 0.869 242 N CB 0.073 38.550 38.487 -0.016 0.000 1.036 242 N HN 0.802 nan 8.380 nan 0.000 0.439 243 D N 1.583 121.971 120.400 -0.020 0.000 2.383 243 D HA -0.091 4.550 4.640 0.001 0.000 0.275 243 D C 0.801 177.090 176.300 -0.019 0.000 1.344 243 D CA 0.096 54.087 54.000 -0.015 0.000 0.984 243 D CB -0.069 40.722 40.800 -0.015 0.000 1.104 243 D HN 0.273 nan 8.370 nan 0.000 0.524 244 N N 3.592 122.285 118.700 -0.012 0.000 2.289 244 N HA -0.164 4.577 4.740 0.001 0.000 0.184 244 N C 1.173 176.682 175.510 -0.001 0.000 1.016 244 N CA 1.179 54.223 53.050 -0.010 0.000 0.872 244 N CB 0.230 38.715 38.487 -0.002 0.000 0.973 244 N HN 0.464 nan 8.380 nan 0.000 0.433 245 E N -0.401 119.807 120.200 0.012 0.000 2.216 245 E HA -0.113 4.238 4.350 0.001 0.000 0.192 245 E C 1.734 178.336 176.600 0.004 0.000 0.988 245 E CA 0.478 56.901 56.400 0.038 0.000 0.834 245 E CB -0.020 29.716 29.700 0.060 0.000 0.772 245 E HN 0.590 nan 8.360 nan 0.000 0.479 246 Q N 0.831 120.615 119.800 -0.026 0.000 2.119 246 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 246 Q C 2.132 178.071 176.000 -0.101 0.000 0.972 246 Q CA 1.053 56.816 55.803 -0.066 0.000 0.847 246 Q CB -0.049 28.656 28.738 -0.056 0.000 0.903 246 Q HN 0.093 nan 8.270 nan 0.000 0.433 247 K N 0.778 121.132 120.400 -0.076 0.000 2.026 247 K HA -0.135 4.186 4.320 0.001 0.000 0.208 247 K C 2.057 178.601 176.600 -0.093 0.000 1.048 247 K CA 1.238 57.473 56.287 -0.086 0.000 0.929 247 K CB 0.009 32.470 32.500 -0.065 0.000 0.713 247 K HN 0.126 nan 8.250 nan 0.000 0.439 248 M N 0.746 120.313 119.600 -0.056 0.000 2.149 248 M HA -0.187 4.294 4.480 0.001 0.000 0.261 248 M C 2.360 178.544 176.300 -0.194 0.000 1.064 248 M CA 1.665 56.952 55.300 -0.022 0.000 1.102 248 M CB -0.256 32.404 32.600 0.100 0.000 1.369 248 M HN 0.116 nan 8.290 nan 0.000 0.408 249 K N 0.776 120.927 120.400 -0.415 0.000 2.025 249 K HA -0.177 4.144 4.320 0.001 0.000 0.207 249 K C 1.983 178.264 176.600 -0.531 0.000 1.049 249 K CA 1.168 56.842 56.287 -1.021 0.000 0.933 249 K CB -0.175 31.843 32.500 -0.804 0.000 0.714 249 K HN 0.149 nan 8.250 nan 0.000 0.438 250 L N 2.176 123.238 121.223 -0.269 0.000 2.042 250 L HA -0.169 4.172 4.340 0.001 0.000 0.210 250 L C 1.830 178.654 176.870 -0.076 0.000 1.076 250 L CA 1.854 56.626 54.840 -0.114 0.000 0.749 250 L CB -0.448 41.550 42.059 -0.102 0.000 0.893 250 L HN 0.243 nan 8.230 nan 0.000 0.432 251 E N -0.540 119.596 120.200 -0.107 0.000 2.118 251 E HA -0.249 4.102 4.350 0.001 0.000 0.195 251 E C 2.116 178.719 176.600 0.004 0.000 0.992 251 E CA 1.158 57.527 56.400 -0.052 0.000 0.804 251 E CB -0.270 29.416 29.700 -0.023 0.000 0.741 251 E HN 0.693 nan 8.360 nan 0.000 0.458 252 A N 1.165 123.962 122.820 -0.038 0.000 1.855 252 A HA -0.184 4.137 4.320 0.001 0.000 0.215 252 A C 1.979 179.619 177.584 0.094 0.000 1.191 252 A CA 1.103 53.168 52.037 0.046 0.000 0.613 252 A CB -0.812 18.208 19.000 0.033 0.000 0.829 252 A HN 0.334 nan 8.150 nan 0.000 0.442 253 F N 0.508 120.376 119.950 -0.137 0.000 2.120 253 F HA -0.182 4.346 4.527 0.001 0.000 0.300 253 F C 1.907 177.684 175.800 -0.038 0.000 1.095 253 F CA 1.558 59.494 58.000 -0.105 0.000 1.249 253 F CB -0.435 38.464 39.000 -0.168 0.000 0.995 253 F HN 0.183 nan 8.300 nan 0.000 0.480 254 L N -0.346 120.818 121.223 -0.098 0.000 2.083 254 L HA -0.234 4.107 4.340 0.001 0.000 0.209 254 L C 2.400 179.268 176.870 -0.003 0.000 1.083 254 L CA 1.574 56.332 54.840 -0.137 0.000 0.752 254 L CB -0.421 41.607 42.059 -0.052 0.000 0.899 254 L HN 0.211 nan 8.230 nan 0.000 0.433 255 Q N -0.488 119.371 119.800 0.099 0.000 2.172 255 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 255 Q C 2.133 178.252 176.000 0.198 0.000 0.964 255 Q CA 1.119 57.061 55.803 0.232 0.000 0.855 255 Q CB 0.105 28.973 28.738 0.217 0.000 0.918 255 Q HN 0.199 nan 8.270 nan 0.000 0.444 256 R N -0.354 120.188 120.500 0.070 0.000 2.148 256 R HA 0.004 4.344 4.340 0.001 0.000 0.223 256 R C 2.028 178.301 176.300 -0.045 0.000 1.088 256 R CA 0.691 56.817 56.100 0.045 0.000 0.985 256 R CB -0.495 29.835 30.300 0.050 0.000 0.880 256 R HN 0.354 nan 8.270 nan 0.000 0.451 257 L N 0.086 121.209 121.223 -0.166 0.000 2.068 257 L HA -0.037 4.304 4.340 0.001 0.000 0.204 257 L C 2.304 179.078 176.870 -0.160 0.000 1.076 257 L CA 0.887 55.610 54.840 -0.196 0.000 0.753 257 L CB -0.421 41.459 42.059 -0.299 0.000 0.910 257 L HN 0.069 nan 8.230 nan 0.000 0.439 258 L N -1.514 119.599 121.223 -0.184 0.000 2.201 258 L HA -0.057 4.284 4.340 0.001 0.000 0.212 258 L C 0.260 176.610 176.870 -0.865 0.000 1.105 258 L CA 0.984 55.532 54.840 -0.487 0.000 0.775 258 L CB -0.113 41.657 42.059 -0.482 0.000 0.913 258 L HN 0.067 nan 8.230 nan 0.000 0.440 292 F N 3.974 123.803 119.950 -0.202 0.000 2.171 292 F HA 0.029 4.557 4.527 0.001 0.000 0.300 292 F C 1.945 177.641 175.800 -0.173 0.000 1.090 292 F CA 2.047 59.872 58.000 -0.292 0.000 1.293 292 F CB 0.034 38.548 39.000 -0.810 0.000 1.013 292 F HN 0.771 nan 8.300 nan 0.000 0.486 293 D N -0.352 120.006 120.400 -0.072 0.000 2.144 293 D HA -0.167 4.474 4.640 0.001 0.000 0.199 293 D C 2.467 178.692 176.300 -0.125 0.000 0.984 293 D CA 1.636 55.586 54.000 -0.083 0.000 0.834 293 D CB -0.049 40.778 40.800 0.044 0.000 0.955 293 D HN 0.450 nan 8.370 nan 0.000 0.465 294 S N 0.442 116.092 115.700 -0.084 0.000 2.355 294 S HA -0.115 4.356 4.470 0.001 0.000 0.222 294 S C 2.416 176.962 174.600 -0.090 0.000 1.031 294 S CA 0.545 58.707 58.200 -0.063 0.000 0.993 294 S CB -0.860 62.324 63.200 -0.028 0.000 0.859 294 S HN 0.254 nan 8.310 nan 0.000 0.453 295 L N 0.291 121.450 121.223 -0.107 0.000 2.187 295 L HA -0.078 4.263 4.340 0.001 0.000 0.213 295 L C 2.637 179.453 176.870 -0.091 0.000 1.100 295 L CA 0.833 55.643 54.840 -0.050 0.000 0.765 295 L CB -0.549 41.489 42.059 -0.034 0.000 0.904 295 L HN 0.306 nan 8.230 nan 0.000 0.437 296 L N -0.382 120.661 121.223 -0.300 0.000 2.027 296 L HA -0.221 4.120 4.340 0.001 0.000 0.206 296 L C 2.544 179.237 176.870 -0.295 0.000 1.074 296 L CA 1.714 56.268 54.840 -0.477 0.000 0.745 296 L CB -0.407 41.340 42.059 -0.520 0.000 0.898 296 L HN 0.208 nan 8.230 nan 0.000 0.433 297 Q N -0.763 118.933 119.800 -0.174 0.000 2.172 297 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 297 Q C 2.157 178.115 176.000 -0.071 0.000 0.964 297 Q CA 1.408 57.149 55.803 -0.104 0.000 0.855 297 Q CB -0.157 28.543 28.738 -0.063 0.000 0.918 297 Q HN 0.533 nan 8.270 nan 0.000 0.444 298 E N -0.676 119.489 120.200 -0.058 0.000 2.077 298 E HA -0.164 4.187 4.350 0.001 0.000 0.193 298 E C 1.787 178.400 176.600 0.022 0.000 0.989 298 E CA 1.425 57.819 56.400 -0.010 0.000 0.800 298 E CB -0.054 29.651 29.700 0.009 0.000 0.746 298 E HN 0.326 nan 8.360 nan 0.000 0.452 299 V N 1.125 121.039 119.914 -0.000 0.000 2.719 299 V HA -0.147 3.974 4.120 0.001 0.000 0.252 299 V C 1.481 177.615 176.094 0.067 0.000 1.065 299 V CA 1.742 64.078 62.300 0.060 0.000 1.086 299 V CB -0.515 31.278 31.823 -0.050 0.000 0.700 299 V HN 0.276 nan 8.190 nan 0.000 0.467 300 N N -0.171 118.502 118.700 -0.045 0.000 2.396 300 N HA -0.120 4.620 4.740 0.001 0.000 0.180 300 N C 1.133 176.662 175.510 0.032 0.000 1.028 300 N CA 1.202 54.238 53.050 -0.023 0.000 0.893 300 N CB 0.033 38.471 38.487 -0.082 0.000 0.967 300 N HN 0.551 nan 8.380 nan 0.000 0.440 301 D N 0.985 121.401 120.400 0.027 0.000 2.120 301 D HA -0.015 4.626 4.640 0.001 0.000 0.202 301 D C 1.951 178.258 176.300 0.011 0.000 0.972 301 D CA 0.568 54.576 54.000 0.013 0.000 0.837 301 D CB -0.307 40.492 40.800 -0.000 0.000 0.989 301 D HN 0.169 nan 8.370 nan 0.000 0.469 302 A N 0.264 123.111 122.820 0.045 0.000 1.972 302 A HA -0.111 4.209 4.320 0.001 0.000 0.219 302 A C 0.712 178.145 177.584 -0.251 0.000 1.169 302 A CA 0.932 52.931 52.037 -0.064 0.000 0.635 302 A CB -0.423 18.602 19.000 0.042 0.000 0.810 302 A HN 0.154 nan 8.150 nan 0.000 0.446 303 F N -0.619 119.311 119.950 -0.033 0.000 2.542 303 F HA 0.302 4.830 4.527 0.001 0.000 0.323 303 F C -1.756 174.019 175.800 -0.042 0.000 1.411 303 F CA -2.053 55.926 58.000 -0.034 0.000 1.124 303 F CB 1.341 40.318 39.000 -0.037 0.000 1.331 303 F HN 0.095 nan 8.300 nan 0.000 0.560 304 P HA -0.082 nan 4.420 nan 0.000 0.237 304 P C 0.696 178.015 177.300 0.032 0.000 1.178 304 P CA 0.954 64.073 63.100 0.033 0.000 0.766 304 P CB 0.258 31.959 31.700 0.001 0.000 0.876 305 N N -0.468 118.261 118.700 0.048 0.000 2.368 305 N HA -0.001 4.739 4.740 0.001 0.000 0.176 305 N C 0.261 175.804 175.510 0.054 0.000 1.021 305 N CA 0.695 53.769 53.050 0.041 0.000 0.888 305 N CB -0.731 37.775 38.487 0.031 0.000 0.995 305 N HN -0.012 nan 8.380 nan 0.000 0.437 306 T N 0.301 114.908 114.554 0.088 0.000 2.924 306 T HA 0.248 4.599 4.350 0.001 0.000 0.291 306 T C -0.698 174.012 174.700 0.016 0.000 1.045 306 T CA -0.692 61.441 62.100 0.054 0.000 1.015 306 T CB 2.777 71.689 68.868 0.072 0.000 1.103 306 T HN 0.068 nan 8.240 nan 0.000 0.496 307 Q N 1.358 121.150 119.800 -0.014 0.000 2.235 307 Q HA 0.487 4.828 4.340 0.001 0.000 0.250 307 Q C -0.927 175.027 176.000 -0.077 0.000 0.909 307 Q CA -0.878 54.902 55.803 -0.040 0.000 0.910 307 Q CB 0.818 29.538 28.738 -0.028 0.000 1.223 307 Q HN 0.510 nan 8.270 nan 0.000 0.432 308 L N 4.552 125.706 121.223 -0.115 0.000 2.418 308 L HA 0.251 4.592 4.340 0.001 0.000 0.274 308 L C -1.033 175.774 176.870 -0.106 0.000 1.135 308 L CA 0.574 55.315 54.840 -0.165 0.000 0.870 308 L CB 0.482 42.379 42.059 -0.271 0.000 1.154 308 L HN 0.614 nan 8.230 nan 0.000 0.462 309 N N 5.071 123.719 118.700 -0.087 0.000 2.483 309 N HA 0.227 4.967 4.740 0.001 0.000 0.267 309 N C 0.281 175.773 175.510 -0.029 0.000 0.998 309 N CA -0.402 52.621 53.050 -0.045 0.000 0.918 309 N CB 1.235 39.696 38.487 -0.043 0.000 1.215 309 N HN 0.755 nan 8.380 nan 0.000 0.500 310 L N 2.377 123.605 121.223 0.009 0.000 2.554 310 L HA 0.131 4.472 4.340 0.001 0.000 0.226 310 L C 0.149 177.037 176.870 0.031 0.000 1.137 310 L CA 0.567 55.432 54.840 0.042 0.000 0.863 310 L CB -0.155 41.957 42.059 0.088 0.000 0.985 310 L HN 0.397 nan 8.230 nan 0.000 0.451 311 N N 0.697 119.413 118.700 0.027 0.000 3.025 311 N HA 0.389 5.130 4.740 0.001 0.000 0.315 311 N C -0.769 174.659 175.510 -0.137 0.000 1.511 311 N CA -0.045 53.014 53.050 0.015 0.000 1.097 311 N CB 0.516 39.117 38.487 0.189 0.000 1.395 311 N HN 0.157 nan 8.380 nan 0.000 0.511 312 I N 0.238 120.722 120.570 -0.144 0.000 2.545 312 I HA 0.400 4.571 4.170 0.001 0.000 0.292 312 I C -2.432 173.561 176.117 -0.206 0.000 1.040 312 I CA -2.557 58.638 61.300 -0.176 0.000 1.068 312 I CB 2.534 40.455 38.000 -0.131 0.000 1.251 312 I HN -0.099 nan 8.210 nan 0.000 0.424 313 P HA 0.046 nan 4.420 nan 0.000 0.268 313 P C 0.397 177.563 177.300 -0.224 0.000 1.205 313 P CA -0.023 62.943 63.100 -0.222 0.000 0.771 313 P CB 0.932 32.524 31.700 -0.180 0.000 0.858 314 V N 1.157 120.881 119.914 -0.317 0.000 3.643 314 V HA 0.090 4.211 4.120 0.001 0.000 0.280 314 V C 0.506 176.480 176.094 -0.199 0.000 1.351 314 V CA 0.914 62.992 62.300 -0.370 0.000 1.073 314 V CB -0.523 30.845 31.823 -0.758 0.000 0.863 314 V HN 0.684 nan 8.190 nan 0.000 0.436 315 D N -2.039 118.319 120.400 -0.069 0.000 2.895 315 D HA 0.167 4.808 4.640 0.001 0.000 0.320 315 D C 0.636 176.989 176.300 0.088 0.000 1.249 315 D CA -0.549 53.530 54.000 0.131 0.000 0.997 315 D CB 0.476 41.528 40.800 0.420 0.000 1.430 315 D HN -0.071 nan 8.370 nan 0.000 0.558 316 E N -1.382 118.890 120.200 0.120 0.000 2.150 316 E HA -0.128 4.223 4.350 0.001 0.000 0.193 316 E C 0.773 177.286 176.600 -0.145 0.000 0.985 316 E CA 1.148 57.512 56.400 -0.061 0.000 0.814 316 E CB -0.323 29.265 29.700 -0.186 0.000 0.752 316 E HN 0.457 nan 8.360 nan 0.000 0.466 317 H N -0.857 118.227 119.070 0.022 0.000 2.539 317 H HA 0.257 4.814 4.556 0.001 0.000 0.267 317 H C 1.128 176.423 175.328 -0.055 0.000 0.982 317 H CA 0.522 56.569 56.048 -0.001 0.000 1.146 317 H CB 0.526 30.304 29.762 0.026 0.000 1.382 317 H HN 0.285 nan 8.280 nan 0.000 0.577 318 G N 0.406 109.214 108.800 0.014 0.000 2.136 318 G HA2 -0.308 3.653 3.960 0.001 0.000 0.242 318 G HA3 -0.308 3.653 3.960 0.001 0.000 0.242 318 G C -0.206 174.556 174.900 -0.230 0.000 0.989 318 G CA -0.276 44.764 45.100 -0.100 0.000 0.682 318 G HN 0.357 nan 8.290 nan 0.000 0.522 319 N N 1.501 120.087 118.700 -0.191 0.000 2.492 319 N HA 0.372 5.113 4.740 0.001 0.000 0.262 319 N C 0.996 176.270 175.510 -0.392 0.000 1.202 319 N CA 1.115 53.951 53.050 -0.356 0.000 0.926 319 N CB 1.052 39.547 38.487 0.012 0.000 1.078 319 N HN 0.661 nan 8.380 nan 0.000 0.454 320 T N -0.791 113.590 114.554 -0.288 0.000 2.897 320 T HA 0.356 4.707 4.350 0.001 0.000 0.278 320 T C -1.795 172.797 174.700 -0.181 0.000 0.981 320 T CA -1.732 60.278 62.100 -0.150 0.000 0.973 320 T CB 1.667 70.585 68.868 0.085 0.000 1.092 320 T HN 0.095 nan 8.240 nan 0.000 0.543 321 P HA -0.033 nan 4.420 nan 0.000 0.216 321 P C 1.615 178.927 177.300 0.019 0.000 1.150 321 P CA 0.348 63.355 63.100 -0.156 0.000 0.837 321 P CB -0.051 31.601 31.700 -0.079 0.000 0.786 322 L N -1.406 119.853 121.223 0.061 0.000 2.079 322 L HA -0.204 4.137 4.340 0.001 0.000 0.210 322 L C 2.143 179.054 176.870 0.069 0.000 1.081 322 L CA 2.045 56.914 54.840 0.049 0.000 0.752 322 L CB -1.295 40.774 42.059 0.017 0.000 0.896 322 L HN 0.073 nan 8.230 nan 0.000 0.433 323 H N -3.019 116.078 119.070 0.046 0.000 2.321 323 H HA -0.185 4.372 4.556 0.001 0.000 0.300 323 H C 1.754 177.208 175.328 0.211 0.000 1.087 323 H CA 2.237 58.345 56.048 0.100 0.000 1.319 323 H CB -0.357 29.471 29.762 0.109 0.000 1.379 323 H HN 0.292 nan 8.280 nan 0.000 0.501 324 W N 0.789 122.152 121.300 0.104 0.000 2.354 324 W HA -0.097 4.564 4.660 0.001 0.000 0.315 324 W C 2.221 178.736 176.519 -0.007 0.000 1.206 324 W CA 0.939 58.301 57.345 0.028 0.000 1.290 324 W CB -1.062 28.405 29.460 0.011 0.000 1.152 324 W HN 0.165 nan 8.180 nan 0.000 0.489 325 L N -0.782 120.583 121.223 0.235 0.000 2.141 325 L HA -0.179 4.162 4.340 0.001 0.000 0.209 325 L C 2.209 179.102 176.870 0.040 0.000 1.094 325 L CA 1.447 56.343 54.840 0.093 0.000 0.763 325 L CB -1.059 41.029 42.059 0.048 0.000 0.908 325 L HN -0.075 nan 8.230 nan 0.000 0.437 326 T N -1.791 112.787 114.554 0.040 0.000 2.896 326 T HA -0.140 4.211 4.350 0.001 0.000 0.263 326 T C 2.106 176.817 174.700 0.018 0.000 1.050 326 T CA 1.414 63.515 62.100 0.003 0.000 1.140 326 T CB 0.056 68.900 68.868 -0.040 0.000 0.877 326 T HN 0.203 nan 8.240 nan 0.000 0.457 327 S N 0.455 116.179 115.700 0.040 0.000 2.442 327 S HA -0.019 4.452 4.470 0.001 0.000 0.236 327 S C 1.508 176.113 174.600 0.009 0.000 1.007 327 S CA 0.594 58.808 58.200 0.024 0.000 0.965 327 S CB -0.241 62.977 63.200 0.030 0.000 0.773 327 S HN 0.289 nan 8.310 nan 0.000 0.504 328 I N 1.055 121.628 120.570 0.005 0.000 3.928 328 I HA 0.423 4.593 4.170 0.001 0.000 0.335 328 I C 1.082 177.197 176.117 -0.003 0.000 1.325 328 I CA 0.305 61.596 61.300 -0.015 0.000 1.107 328 I CB -0.235 37.740 38.000 -0.041 0.000 1.014 328 I HN 0.313 nan 8.210 nan 0.000 0.400 329 A N 1.031 123.862 122.820 0.017 0.000 2.826 329 A HA -0.287 4.034 4.320 0.001 0.000 0.274 329 A C 1.004 178.588 177.584 -0.000 0.000 1.443 329 A CA 0.871 52.925 52.037 0.029 0.000 0.833 329 A CB -2.612 16.420 19.000 0.054 0.000 1.023 329 A HN 0.485 nan 8.150 nan 0.000 0.600 330 N N 0.285 118.973 118.700 -0.019 0.000 2.895 330 N HA 0.232 4.972 4.740 0.001 0.000 0.277 330 N C 0.999 176.472 175.510 -0.063 0.000 1.185 330 N CA 0.339 53.367 53.050 -0.038 0.000 1.106 330 N CB 0.020 38.483 38.487 -0.041 0.000 1.422 330 N HN 0.594 nan 8.380 nan 0.000 0.521 331 L N 2.594 123.777 121.223 -0.067 0.000 2.021 331 L HA -0.180 4.161 4.340 0.001 0.000 0.215 331 L C 1.967 178.715 176.870 -0.203 0.000 1.074 331 L CA 1.955 56.721 54.840 -0.124 0.000 0.760 331 L CB -0.511 41.494 42.059 -0.090 0.000 0.889 331 L HN 0.363 nan 8.230 nan 0.000 0.433 332 E N -0.786 119.319 120.200 -0.158 0.000 2.058 332 E HA -0.217 4.134 4.350 0.001 0.000 0.194 332 E C 2.063 178.544 176.600 -0.199 0.000 0.997 332 E CA 1.493 57.774 56.400 -0.199 0.000 0.801 332 E CB -0.428 29.224 29.700 -0.081 0.000 0.746 332 E HN 0.368 nan 8.360 nan 0.000 0.450 333 L N -0.515 120.656 121.223 -0.087 0.000 2.141 333 L HA -0.112 4.228 4.340 0.001 0.000 0.209 333 L C 2.274 179.050 176.870 -0.156 0.000 1.094 333 L CA 0.981 55.785 54.840 -0.060 0.000 0.763 333 L CB -0.701 41.352 42.059 -0.011 0.000 0.908 333 L HN 0.077 nan 8.230 nan 0.000 0.437 334 V N -0.627 119.182 119.914 -0.176 0.000 2.343 334 V HA -0.331 3.790 4.120 0.001 0.000 0.247 334 V C 2.470 178.380 176.094 -0.306 0.000 1.051 334 V CA 1.709 63.892 62.300 -0.195 0.000 1.036 334 V CB -0.473 31.242 31.823 -0.179 0.000 0.654 334 V HN 0.435 nan 8.190 nan 0.000 0.451 335 K N -0.933 119.178 120.400 -0.483 0.000 2.057 335 K HA -0.176 4.145 4.320 0.001 0.000 0.207 335 K C 2.090 178.429 176.600 -0.436 0.000 1.049 335 K CA 1.800 57.691 56.287 -0.659 0.000 0.931 335 K CB -0.323 31.615 32.500 -0.936 0.000 0.714 335 K HN 0.609 nan 8.250 nan 0.000 0.440 336 H N 0.280 119.092 119.070 -0.431 0.000 2.353 336 H HA -0.037 4.520 4.556 0.001 0.000 0.300 336 H C 1.984 177.029 175.328 -0.472 0.000 1.090 336 H CA 1.192 56.884 56.048 -0.594 0.000 1.327 336 H CB 0.088 29.070 29.762 -1.301 0.000 1.383 336 H HN 0.028 nan 8.280 nan 0.000 0.508 337 L N -0.236 120.836 121.223 -0.252 0.000 2.093 337 L HA -0.150 4.190 4.340 0.001 0.000 0.208 337 L C 2.286 179.109 176.870 -0.078 0.000 1.085 337 L CA 0.546 55.351 54.840 -0.059 0.000 0.755 337 L CB -0.244 41.810 42.059 -0.008 0.000 0.904 337 L HN 0.188 nan 8.230 nan 0.000 0.435 338 V N 0.352 120.152 119.914 -0.190 0.000 2.270 338 V HA -0.313 3.808 4.120 0.001 0.000 0.245 338 V C 2.543 178.359 176.094 -0.463 0.000 1.043 338 V CA 2.047 64.182 62.300 -0.275 0.000 1.014 338 V CB -0.555 31.058 31.823 -0.351 0.000 0.645 338 V HN 0.469 nan 8.190 nan 0.000 0.447 339 K N -0.731 119.338 120.400 -0.551 0.000 2.218 339 K HA -0.230 4.090 4.320 0.001 0.000 0.205 339 K C 1.741 178.183 176.600 -0.264 0.000 1.046 339 K CA 1.654 57.711 56.287 -0.384 0.000 0.933 339 K CB -0.197 32.266 32.500 -0.061 0.000 0.728 339 K HN 0.595 nan 8.250 nan 0.000 0.454 340 H N -1.545 117.442 119.070 -0.138 0.000 2.517 340 H HA 0.119 4.676 4.556 0.001 0.000 0.282 340 H C 0.859 176.092 175.328 -0.158 0.000 1.023 340 H CA 0.740 56.755 56.048 -0.055 0.000 1.169 340 H CB 1.097 30.927 29.762 0.113 0.000 1.454 340 H HN 0.596 nan 8.280 nan 0.000 0.556 341 G N 0.524 109.108 108.800 -0.359 0.000 2.231 341 G HA2 -0.255 3.706 3.960 0.001 0.000 0.206 341 G HA3 -0.255 3.706 3.960 0.001 0.000 0.206 341 G C 0.324 175.051 174.900 -0.287 0.000 0.996 341 G CA 0.020 44.803 45.100 -0.528 0.000 0.645 341 G HN 0.270 nan 8.290 nan 0.000 0.498 342 S N 1.507 117.154 115.700 -0.088 0.000 2.546 342 S HA 0.237 4.708 4.470 0.001 0.000 0.290 342 S C 0.492 175.216 174.600 0.207 0.000 1.262 342 S CA -0.079 58.164 58.200 0.073 0.000 1.083 342 S CB 0.701 63.934 63.200 0.055 0.000 0.859 342 S HN 0.522 nan 8.310 nan 0.000 0.495 343 N N 2.506 121.332 118.700 0.210 0.000 2.442 343 N HA 0.085 4.826 4.740 0.001 0.000 0.265 343 N C 0.714 176.233 175.510 0.015 0.000 1.138 343 N CA -0.145 52.960 53.050 0.092 0.000 0.956 343 N CB 0.495 38.917 38.487 -0.107 0.000 1.067 343 N HN 0.497 nan 8.380 nan 0.000 0.474 344 R N 3.073 123.530 120.500 -0.072 0.000 2.299 344 R HA 0.163 4.504 4.340 0.001 0.000 0.197 344 R C 1.229 177.449 176.300 -0.134 0.000 0.971 344 R CA 0.496 56.532 56.100 -0.106 0.000 1.030 344 R CB 0.306 30.511 30.300 -0.157 0.000 0.932 344 R HN 0.544 nan 8.270 nan 0.000 0.477 345 L N -0.226 120.878 121.223 -0.197 0.000 2.558 345 L HA 0.108 4.449 4.340 0.001 0.000 0.225 345 L C -0.031 176.777 176.870 -0.102 0.000 1.128 345 L CA -0.111 54.619 54.840 -0.183 0.000 0.868 345 L CB -0.091 41.826 42.059 -0.238 0.000 1.006 345 L HN 0.080 nan 8.230 nan 0.000 0.454 346 Y N 1.428 121.744 120.300 0.027 0.000 2.544 346 Y HA 0.271 4.821 4.550 0.001 0.000 0.330 346 Y C 1.187 177.174 175.900 0.147 0.000 1.136 346 Y CA -0.444 57.700 58.100 0.073 0.000 1.417 346 Y CB 0.300 38.812 38.460 0.087 0.000 1.229 346 Y HN -0.097 nan 8.280 nan 0.000 0.532 347 G N 2.605 111.580 108.800 0.290 0.000 2.451 347 G HA2 0.384 4.345 3.960 0.001 0.000 0.303 347 G HA3 0.384 4.345 3.960 0.001 0.000 0.303 347 G C -0.517 174.470 174.900 0.145 0.000 1.166 347 G CA -0.835 44.403 45.100 0.229 0.000 0.884 347 G HN 0.625 nan 8.290 nan 0.000 0.514 348 D N -0.704 119.744 120.400 0.080 0.000 2.425 348 D HA 0.049 4.690 4.640 0.001 0.000 0.274 348 D C 1.022 177.320 176.300 -0.004 0.000 1.242 348 D CA -0.780 53.170 54.000 -0.083 0.000 1.060 348 D CB 0.249 40.965 40.800 -0.141 0.000 1.112 348 D HN 0.167 nan 8.370 nan 0.000 0.561 349 N N -0.965 117.732 118.700 -0.005 0.000 2.443 349 N HA -0.071 4.670 4.740 0.001 0.000 0.184 349 N C 1.112 176.640 175.510 0.030 0.000 1.037 349 N CA 0.757 53.812 53.050 0.009 0.000 0.896 349 N CB -0.196 38.292 38.487 0.001 0.000 0.959 349 N HN 0.393 nan 8.380 nan 0.000 0.442 350 M N -1.376 118.254 119.600 0.049 0.000 2.428 350 M HA 0.230 4.710 4.480 0.001 0.000 0.239 350 M C 0.939 177.282 176.300 0.072 0.000 1.121 350 M CA 0.166 55.504 55.300 0.063 0.000 1.019 350 M CB -0.223 32.425 32.600 0.080 0.000 1.485 350 M HN 0.192 nan 8.290 nan 0.000 0.484 351 G N 1.472 110.315 108.800 0.071 0.000 2.143 351 G HA2 -0.226 3.735 3.960 0.001 0.000 0.249 351 G HA3 -0.226 3.735 3.960 0.001 0.000 0.249 351 G C -0.137 174.827 174.900 0.106 0.000 0.981 351 G CA -0.036 45.114 45.100 0.084 0.000 0.665 351 G HN 0.493 nan 8.290 nan 0.000 0.528 352 E N 1.325 121.590 120.200 0.109 0.000 2.259 352 E HA 0.462 4.813 4.350 0.001 0.000 0.281 352 E C 1.037 177.748 176.600 0.185 0.000 1.037 352 E CA 0.277 56.728 56.400 0.086 0.000 0.854 352 E CB 0.873 30.583 29.700 0.017 0.000 1.051 352 E HN 0.516 nan 8.360 nan 0.000 0.409 353 S N 1.545 117.287 115.700 0.070 0.000 2.634 353 S HA 0.027 4.498 4.470 0.001 0.000 0.261 353 S C 1.485 175.919 174.600 -0.277 0.000 1.271 353 S CA -0.478 57.711 58.200 -0.018 0.000 0.985 353 S CB 0.790 63.955 63.200 -0.057 0.000 0.968 353 S HN 0.845 nan 8.310 nan 0.000 0.568 354 C N -0.160 118.784 119.300 -0.594 0.000 2.435 354 C HA 0.071 4.532 4.460 0.001 0.000 0.279 354 C C 2.400 177.232 174.990 -0.264 0.000 1.321 354 C CA 0.477 59.114 59.018 -0.636 0.000 1.752 354 C CB -1.951 25.467 27.740 -0.537 0.000 1.959 354 C HN 0.825 nan 8.230 nan 0.000 0.500 355 L N 1.719 122.824 121.223 -0.196 0.000 2.141 355 L HA 0.012 4.353 4.340 0.001 0.000 0.209 355 L C 2.596 179.408 176.870 -0.098 0.000 1.094 355 L CA 1.573 56.339 54.840 -0.123 0.000 0.763 355 L CB -0.671 41.318 42.059 -0.117 0.000 0.908 355 L HN 0.253 nan 8.230 nan 0.000 0.437 356 V N -0.229 119.612 119.914 -0.123 0.000 2.490 356 V HA -0.253 3.868 4.120 0.001 0.000 0.250 356 V C 2.613 178.613 176.094 -0.156 0.000 1.061 356 V CA 1.495 63.692 62.300 -0.172 0.000 1.064 356 V CB -0.789 30.856 31.823 -0.296 0.000 0.670 356 V HN 0.418 nan 8.190 nan 0.000 0.461 357 K N 0.506 120.844 120.400 -0.103 0.000 2.148 357 K HA -0.005 4.316 4.320 0.001 0.000 0.204 357 K C 2.268 178.830 176.600 -0.064 0.000 1.050 357 K CA 1.437 57.694 56.287 -0.050 0.000 0.942 357 K CB -0.842 31.665 32.500 0.012 0.000 0.724 357 K HN 0.479 nan 8.250 nan 0.000 0.446 358 A N 1.288 124.056 122.820 -0.087 0.000 1.933 358 A HA -0.124 4.197 4.320 0.001 0.000 0.218 358 A C 2.175 179.543 177.584 -0.359 0.000 1.175 358 A CA 1.956 53.921 52.037 -0.120 0.000 0.628 358 A CB -0.560 18.436 19.000 -0.008 0.000 0.814 358 A HN 0.168 nan 8.150 nan 0.000 0.444 359 V N -3.921 115.786 119.914 -0.345 0.000 3.649 359 V HA 0.209 4.329 4.120 0.001 0.000 0.275 359 V C 1.210 177.281 176.094 -0.038 0.000 1.281 359 V CA 1.207 63.257 62.300 -0.417 0.000 1.143 359 V CB -0.379 31.273 31.823 -0.286 0.000 0.892 359 V HN 0.421 nan 8.190 nan 0.000 0.441 360 K N 1.684 122.069 120.400 -0.025 0.000 2.374 360 K HA 0.285 4.606 4.320 0.001 0.000 0.196 360 K C 0.653 177.284 176.600 0.051 0.000 1.023 360 K CA 0.615 56.922 56.287 0.032 0.000 1.103 360 K CB 0.512 33.012 32.500 0.001 0.000 0.848 360 K HN 0.703 nan 8.250 nan 0.000 0.528 361 S N -0.979 114.763 115.700 0.071 0.000 2.599 361 S HA 0.216 4.686 4.470 0.001 0.000 0.287 361 S C 0.710 175.414 174.600 0.173 0.000 1.105 361 S CA -0.924 57.326 58.200 0.083 0.000 0.899 361 S CB 1.823 65.049 63.200 0.042 0.000 1.100 361 S HN -0.069 nan 8.310 nan 0.000 0.482 362 V N -0.209 119.782 119.914 0.129 0.000 3.623 362 V HA 0.133 4.253 4.120 0.001 0.000 0.271 362 V C 1.375 177.570 176.094 0.169 0.000 1.248 362 V CA 0.868 63.261 62.300 0.155 0.000 1.156 362 V CB -1.614 30.267 31.823 0.096 0.000 0.870 362 V HN 0.736 nan 8.190 nan 0.000 0.453 363 N N 2.324 121.100 118.700 0.127 0.000 2.094 363 N HA -0.183 4.558 4.740 0.001 0.000 0.191 363 N C 1.679 177.266 175.510 0.128 0.000 1.023 363 N CA 2.166 55.269 53.050 0.088 0.000 0.857 363 N CB -0.613 37.906 38.487 0.052 0.000 1.013 363 N HN 0.586 nan 8.380 nan 0.000 0.426 364 N N -0.769 118.076 118.700 0.241 0.000 2.396 364 N HA -0.124 4.617 4.740 0.001 0.000 0.180 364 N C 1.334 177.075 175.510 0.385 0.000 1.028 364 N CA 0.448 53.690 53.050 0.320 0.000 0.893 364 N CB -0.039 38.671 38.487 0.371 0.000 0.967 364 N HN 0.362 nan 8.380 nan 0.000 0.440 365 Y N 2.292 122.674 120.300 0.138 0.000 2.176 365 Y HA -0.052 4.499 4.550 0.002 0.000 0.291 365 Y C 1.691 177.414 175.900 -0.296 0.000 1.122 365 Y CA 1.267 59.177 58.100 -0.316 0.000 1.128 365 Y CB -0.444 37.651 38.460 -0.608 0.000 1.005 365 Y HN -0.134 nan 8.280 nan 0.000 0.509 366 D N -0.273 119.926 120.400 -0.335 0.000 2.149 366 D HA -0.155 4.486 4.640 0.001 0.000 0.198 366 D C 2.064 178.213 176.300 -0.251 0.000 0.990 366 D CA 1.885 55.654 54.000 -0.384 0.000 0.839 366 D CB -0.257 40.439 40.800 -0.173 0.000 0.948 366 D HN 0.348 nan 8.370 nan 0.000 0.460 367 S N -1.023 114.611 115.700 -0.111 0.000 2.558 367 S HA 0.231 4.702 4.470 0.001 0.000 0.217 367 S C 1.516 176.111 174.600 -0.009 0.000 0.975 367 S CA 0.483 58.655 58.200 -0.047 0.000 0.912 367 S CB 0.556 63.759 63.200 0.005 0.000 0.776 367 S HN 0.426 nan 8.310 nan 0.000 0.526 368 G N 2.344 111.139 108.800 -0.009 0.000 2.283 368 G HA2 -0.320 3.641 3.960 0.001 0.000 0.280 368 G HA3 -0.320 3.641 3.960 0.001 0.000 0.280 368 G C 0.632 175.661 174.900 0.215 0.000 1.029 368 G CA 0.913 46.083 45.100 0.116 0.000 0.840 368 G HN 0.656 nan 8.290 nan 0.000 0.505 369 T N -3.722 110.973 114.554 0.236 0.000 3.040 369 T HA 0.284 4.635 4.350 0.001 0.000 0.250 369 T C 1.744 176.604 174.700 0.266 0.000 1.058 369 T CA 0.729 62.948 62.100 0.199 0.000 0.988 369 T CB 0.040 68.979 68.868 0.119 0.000 0.993 369 T HN 0.349 nan 8.240 nan 0.000 0.519 370 F N 2.907 123.007 119.950 0.250 0.000 2.065 370 F HA -0.069 4.459 4.527 0.001 0.000 0.298 370 F C 2.279 178.134 175.800 0.092 0.000 1.112 370 F CA 1.879 60.000 58.000 0.203 0.000 1.212 370 F CB -0.382 38.873 39.000 0.425 0.000 0.975 370 F HN 0.263 nan 8.300 nan 0.000 0.476 371 E N -0.249 120.020 120.200 0.113 0.000 2.077 371 E HA -0.195 4.156 4.350 0.001 0.000 0.193 371 E C 2.203 178.800 176.600 -0.006 0.000 0.989 371 E CA 1.129 57.520 56.400 -0.015 0.000 0.800 371 E CB -0.337 29.449 29.700 0.145 0.000 0.746 371 E HN 0.430 nan 8.360 nan 0.000 0.452 372 A N 0.667 123.530 122.820 0.071 0.000 1.969 372 A HA -0.118 4.202 4.320 0.001 0.000 0.218 372 A C 2.098 179.726 177.584 0.074 0.000 1.169 372 A CA 1.013 53.116 52.037 0.109 0.000 0.635 372 A CB -0.548 18.518 19.000 0.110 0.000 0.810 372 A HN 0.386 nan 8.150 nan 0.000 0.445 373 L N -0.148 121.050 121.223 -0.042 0.000 2.131 373 L HA -0.101 4.240 4.340 0.001 0.000 0.210 373 L C 2.169 178.922 176.870 -0.195 0.000 1.092 373 L CA 1.517 56.300 54.840 -0.095 0.000 0.759 373 L CB -0.390 41.593 42.059 -0.128 0.000 0.903 373 L HN 0.409 nan 8.230 nan 0.000 0.435 374 L N -0.858 120.089 121.223 -0.459 0.000 2.191 374 L HA -0.206 4.135 4.340 0.001 0.000 0.212 374 L C 2.023 178.701 176.870 -0.319 0.000 1.103 374 L CA 0.964 55.364 54.840 -0.734 0.000 0.769 374 L CB -0.812 40.323 42.059 -1.541 0.000 0.908 374 L HN 0.272 nan 8.230 nan 0.000 0.438 375 D N -0.675 119.769 120.400 0.073 0.000 2.218 375 D HA -0.189 4.452 4.640 0.001 0.000 0.204 375 D C 1.779 178.168 176.300 0.149 0.000 0.976 375 D CA 1.526 55.706 54.000 0.300 0.000 0.853 375 D CB -0.009 40.935 40.800 0.239 0.000 0.939 375 D HN 0.375 nan 8.370 nan 0.000 0.481 376 Y N -0.648 119.688 120.300 0.060 0.000 2.507 376 Y HA 0.274 4.825 4.550 0.001 0.000 0.263 376 Y C 1.830 177.607 175.900 -0.205 0.000 1.093 376 Y CA 0.227 58.316 58.100 -0.019 0.000 1.285 376 Y CB 0.486 38.914 38.460 -0.054 0.000 1.115 376 Y HN -0.118 nan 8.280 nan 0.000 0.533 377 L N -0.322 120.824 121.223 -0.128 0.000 2.959 377 L HA 0.078 4.419 4.340 0.001 0.000 0.259 377 L C 1.422 178.081 176.870 -0.351 0.000 1.185 377 L CA -0.092 54.593 54.840 -0.259 0.000 0.998 377 L CB -0.393 41.545 42.059 -0.202 0.000 1.337 377 L HN 0.281 nan 8.230 nan 0.000 0.555 378 Y N -0.381 119.756 120.300 -0.271 0.000 2.298 378 Y HA -0.067 4.484 4.550 0.001 0.000 0.287 378 Y C -0.816 174.983 175.900 -0.168 0.000 1.164 378 Y CA 0.385 58.296 58.100 -0.314 0.000 1.229 378 Y CB -2.235 36.075 38.460 -0.249 0.000 0.977 378 Y HN 0.154 nan 8.280 nan 0.000 0.538 379 P HA -0.117 nan 4.420 nan 0.000 0.219 379 P C 1.222 178.424 177.300 -0.163 0.000 1.146 379 P CA 1.982 64.900 63.100 -0.302 0.000 0.808 379 P CB -0.178 31.268 31.700 -0.423 0.000 0.779 380 C N -1.585 117.608 119.300 -0.177 0.000 2.432 380 C HA -0.009 4.452 4.460 0.001 0.000 0.282 380 C C 2.531 177.499 174.990 -0.037 0.000 1.388 380 C CA 0.333 59.287 59.018 -0.106 0.000 1.777 380 C CB -1.884 25.780 27.740 -0.126 0.000 1.882 380 C HN 0.224 nan 8.230 nan 0.000 0.520 381 L N 1.442 122.646 121.223 -0.032 0.000 2.261 381 L HA -0.139 4.202 4.340 0.001 0.000 0.216 381 L C 2.242 179.188 176.870 0.128 0.000 1.114 381 L CA 1.502 56.368 54.840 0.043 0.000 0.777 381 L CB -0.542 41.540 42.059 0.038 0.000 0.910 381 L HN 0.533 nan 8.230 nan 0.000 0.440 382 I N -2.953 117.665 120.570 0.079 0.000 3.793 382 I HA 0.113 4.284 4.170 0.001 0.000 0.315 382 I C 0.446 176.661 176.117 0.163 0.000 1.275 382 I CA -0.079 61.327 61.300 0.176 0.000 1.214 382 I CB 0.046 38.075 38.000 0.049 0.000 1.018 382 I HN -0.058 nan 8.210 nan 0.000 0.439 383 L N 3.053 124.337 121.223 0.102 0.000 2.334 383 L HA 0.463 4.803 4.340 0.001 0.000 0.277 383 L C 0.026 176.964 176.870 0.113 0.000 1.075 383 L CA -0.412 54.477 54.840 0.082 0.000 0.804 383 L CB 1.174 43.255 42.059 0.037 0.000 1.174 383 L HN 0.333 nan 8.230 nan 0.000 0.438 384 E N 0.602 120.863 120.200 0.101 0.000 2.227 384 E HA 0.412 4.763 4.350 0.001 0.000 0.268 384 E C -1.519 175.138 176.600 0.094 0.000 0.907 384 E CA -0.996 55.469 56.400 0.110 0.000 0.786 384 E CB 2.071 31.824 29.700 0.088 0.000 1.191 384 E HN 0.572 nan 8.360 nan 0.000 0.411 385 D N 1.536 122.006 120.400 0.117 0.000 2.469 385 D HA 0.072 4.713 4.640 0.001 0.000 0.278 385 D C 0.465 176.803 176.300 0.064 0.000 1.231 385 D CA -0.799 53.266 54.000 0.108 0.000 1.075 385 D CB 0.197 41.104 40.800 0.178 0.000 1.121 385 D HN 0.304 nan 8.370 nan 0.000 0.571 386 S N -1.371 114.364 115.700 0.059 0.000 2.537 386 S HA -0.042 4.429 4.470 0.001 0.000 0.240 386 S C 1.242 175.852 174.600 0.017 0.000 0.981 386 S CA 0.656 58.877 58.200 0.035 0.000 0.948 386 S CB -0.257 62.965 63.200 0.036 0.000 0.759 386 S HN 0.400 nan 8.310 nan 0.000 0.531 387 M N 1.007 120.612 119.600 0.009 0.000 2.404 387 M HA 0.264 4.745 4.480 0.001 0.000 0.271 387 M C -0.064 176.191 176.300 -0.074 0.000 1.128 387 M CA 0.100 55.379 55.300 -0.035 0.000 0.982 387 M CB -0.504 32.065 32.600 -0.052 0.000 1.445 387 M HN 0.095 nan 8.290 nan 0.000 0.495 388 N N 1.883 120.562 118.700 -0.035 0.000 2.708 388 N HA -0.188 4.553 4.740 0.001 0.000 0.249 388 N C -0.318 175.134 175.510 -0.098 0.000 1.097 388 N CA 0.718 53.747 53.050 -0.035 0.000 0.710 388 N CB -1.078 37.389 38.487 -0.034 0.000 1.032 388 N HN 0.492 nan 8.380 nan 0.000 0.551 389 R N 0.574 121.006 120.500 -0.113 0.000 2.312 389 R HA 0.322 4.663 4.340 0.001 0.000 0.311 389 R C 1.144 177.505 176.300 0.102 0.000 1.004 389 R CA -0.204 55.768 56.100 -0.214 0.000 0.902 389 R CB 0.996 31.064 30.300 -0.387 0.000 1.073 389 R HN 0.254 nan 8.270 nan 0.000 0.457 390 T N -0.544 114.207 114.554 0.329 0.000 2.814 390 T HA 0.130 4.481 4.350 0.001 0.000 0.284 390 T C 1.285 176.162 174.700 0.294 0.000 0.998 390 T CA -0.713 61.557 62.100 0.283 0.000 0.935 390 T CB 0.601 69.612 68.868 0.237 0.000 1.167 390 T HN 0.471 nan 8.240 nan 0.000 0.545 391 I N 0.168 120.877 120.570 0.232 0.000 2.361 391 I HA -0.001 4.170 4.170 0.001 0.000 0.251 391 I C 2.113 178.333 176.117 0.172 0.000 1.133 391 I CA 1.208 62.637 61.300 0.216 0.000 1.413 391 I CB -0.637 37.446 38.000 0.138 0.000 1.073 391 I HN 0.665 nan 8.210 nan 0.000 0.424 392 L N -0.782 120.499 121.223 0.096 0.000 2.093 392 L HA -0.210 4.131 4.340 0.001 0.000 0.208 392 L C 2.419 179.273 176.870 -0.027 0.000 1.085 392 L CA 1.300 56.146 54.840 0.011 0.000 0.755 392 L CB -0.902 41.111 42.059 -0.077 0.000 0.904 392 L HN 0.315 nan 8.230 nan 0.000 0.435 393 H N -1.534 117.529 119.070 -0.011 0.000 2.353 393 H HA -0.141 4.415 4.556 0.001 0.000 0.300 393 H C 2.326 177.582 175.328 -0.119 0.000 1.090 393 H CA 1.565 57.554 56.048 -0.099 0.000 1.327 393 H CB 0.090 29.734 29.762 -0.198 0.000 1.383 393 H HN 0.291 nan 8.280 nan 0.000 0.508 394 H N -0.164 118.997 119.070 0.152 0.000 2.389 394 H HA -0.078 4.479 4.556 0.001 0.000 0.299 394 H C 2.442 177.809 175.328 0.064 0.000 1.081 394 H CA 1.321 57.423 56.048 0.090 0.000 1.345 394 H CB -0.049 29.754 29.762 0.068 0.000 1.393 394 H HN 0.360 nan 8.280 nan 0.000 0.520 395 I N 0.247 120.918 120.570 0.168 0.000 2.127 395 I HA -0.267 3.903 4.170 0.001 0.000 0.241 395 I C 2.239 178.408 176.117 0.086 0.000 1.075 395 I CA 1.052 62.428 61.300 0.126 0.000 1.334 395 I CB -0.216 37.851 38.000 0.111 0.000 1.040 395 I HN 0.079 nan 8.210 nan 0.000 0.405 396 I N 0.514 121.117 120.570 0.056 0.000 2.226 396 I HA -0.287 3.884 4.170 0.001 0.000 0.245 396 I C 2.318 178.451 176.117 0.027 0.000 1.100 396 I CA 1.426 62.741 61.300 0.026 0.000 1.374 396 I CB -0.476 37.525 38.000 0.003 0.000 1.057 396 I HN 0.125 nan 8.210 nan 0.000 0.413 397 I N 0.077 120.673 120.570 0.043 0.000 2.264 397 I HA -0.308 3.863 4.170 0.001 0.000 0.248 397 I C 2.390 178.533 176.117 0.044 0.000 1.111 397 I CA 1.678 63.001 61.300 0.038 0.000 1.382 397 I CB -1.711 36.321 38.000 0.054 0.000 1.060 397 I HN 0.252 nan 8.210 nan 0.000 0.418 398 T N 0.804 115.397 114.554 0.066 0.000 2.777 398 T HA -0.114 4.237 4.350 0.001 0.000 0.266 398 T C 2.012 176.724 174.700 0.019 0.000 1.040 398 T CA 1.670 63.804 62.100 0.056 0.000 1.141 398 T CB -0.263 68.659 68.868 0.090 0.000 0.868 398 T HN 0.558 nan 8.240 nan 0.000 0.444 399 S N 1.204 116.909 115.700 0.009 0.000 2.440 399 S HA -0.063 4.408 4.470 0.001 0.000 0.240 399 S C 2.226 176.811 174.600 -0.025 0.000 1.014 399 S CA 1.304 59.491 58.200 -0.022 0.000 0.980 399 S CB -0.837 62.350 63.200 -0.022 0.000 0.775 399 S HN 0.532 nan 8.310 nan 0.000 0.499 400 G N 0.962 109.753 108.800 -0.015 0.000 2.623 400 G HA2 0.208 4.169 3.960 0.001 0.000 0.214 400 G HA3 0.208 4.169 3.960 0.001 0.000 0.214 400 G C 0.524 175.413 174.900 -0.017 0.000 1.138 400 G CA -0.128 44.959 45.100 -0.021 0.000 0.794 400 G HN 0.368 nan 8.290 nan 0.000 0.535 401 M N 2.597 122.192 119.600 -0.009 0.000 2.228 401 M HA 0.181 4.662 4.480 0.001 0.000 0.351 401 M C 0.805 177.097 176.300 -0.014 0.000 1.233 401 M CA -0.657 54.639 55.300 -0.006 0.000 1.129 401 M CB 0.300 32.902 32.600 0.004 0.000 1.604 401 M HN 0.159 nan 8.290 nan 0.000 0.457 402 T N -0.679 113.868 114.554 -0.012 0.000 2.905 402 T HA 0.311 4.662 4.350 0.001 0.000 0.299 402 T C 1.275 175.966 174.700 -0.015 0.000 1.024 402 T CA 0.343 62.435 62.100 -0.014 0.000 1.151 402 T CB 0.047 68.909 68.868 -0.011 0.000 0.987 402 T HN 1.066 nan 8.240 nan 0.000 0.535 403 G N 1.620 110.409 108.800 -0.019 0.000 2.189 403 G HA2 -0.300 3.661 3.960 0.001 0.000 0.267 403 G HA3 -0.300 3.661 3.960 0.001 0.000 0.267 403 G C 0.652 175.535 174.900 -0.029 0.000 0.975 403 G CA 0.113 45.202 45.100 -0.018 0.000 0.644 403 G HN 1.002 nan 8.290 nan 0.000 0.537 404 C N 0.236 119.511 119.300 -0.042 0.000 3.243 404 C HA 0.530 4.991 4.460 0.001 0.000 0.286 404 C C 2.612 177.532 174.990 -0.117 0.000 1.373 404 C CA 0.700 59.678 59.018 -0.067 0.000 1.749 404 C CB -0.233 27.491 27.740 -0.027 0.000 2.313 404 C HN 0.687 nan 8.230 nan 0.000 0.644 405 S N 2.154 117.794 115.700 -0.101 0.000 2.356 405 S HA -0.142 4.329 4.470 0.001 0.000 0.223 405 S C 2.114 176.602 174.600 -0.185 0.000 1.032 405 S CA 1.955 60.089 58.200 -0.110 0.000 1.005 405 S CB -0.160 62.996 63.200 -0.073 0.000 0.867 405 S HN 0.635 nan 8.310 nan 0.000 0.449 406 A N 1.574 124.256 122.820 -0.230 0.000 1.877 406 A HA 0.197 4.518 4.320 0.001 0.000 0.216 406 A C 2.537 179.644 177.584 -0.794 0.000 1.186 406 A CA 1.980 53.794 52.037 -0.372 0.000 0.620 406 A CB -1.554 17.297 19.000 -0.250 0.000 0.822 406 A HN 0.834 nan 8.150 nan 0.000 0.443 407 A N -0.090 122.168 122.820 -0.936 0.000 1.883 407 A HA 0.085 4.405 4.320 0.001 0.000 0.217 407 A C 2.526 179.525 177.584 -0.974 0.000 1.186 407 A CA 2.417 53.696 52.037 -1.264 0.000 0.624 407 A CB -1.109 17.463 19.000 -0.713 0.000 0.822 407 A HN 1.139 nan 8.150 nan 0.000 0.444 408 A N -0.430 122.119 122.820 -0.452 0.000 1.933 408 A HA -0.138 4.183 4.320 0.001 0.000 0.218 408 A C 2.064 179.568 177.584 -0.133 0.000 1.175 408 A CA 2.343 54.279 52.037 -0.169 0.000 0.628 408 A CB -0.391 18.577 19.000 -0.053 0.000 0.814 408 A HN 0.489 nan 8.150 nan 0.000 0.444 409 K N -0.994 119.301 120.400 -0.174 0.000 2.026 409 K HA -0.181 4.140 4.320 0.001 0.000 0.208 409 K C 1.813 178.387 176.600 -0.044 0.000 1.048 409 K CA 1.892 58.133 56.287 -0.077 0.000 0.929 409 K CB -0.715 31.735 32.500 -0.083 0.000 0.713 409 K HN 0.496 nan 8.250 nan 0.000 0.439 410 Y N 0.014 120.117 120.300 -0.327 0.000 2.128 410 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 410 Y C 1.712 177.569 175.900 -0.072 0.000 1.154 410 Y CA 2.041 60.001 58.100 -0.234 0.000 1.149 410 Y CB -0.436 37.744 38.460 -0.467 0.000 0.976 410 Y HN 0.199 nan 8.280 nan 0.000 0.505 411 Y N -1.101 119.131 120.300 -0.113 0.000 2.145 411 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 411 Y C 2.431 178.302 175.900 -0.048 0.000 1.145 411 Y CA 0.662 58.562 58.100 -0.334 0.000 1.148 411 Y CB -0.451 37.706 38.460 -0.506 0.000 0.981 411 Y HN 0.281 nan 8.280 nan 0.000 0.507 412 L N 0.615 121.923 121.223 0.140 0.000 1.989 412 L HA -0.238 4.102 4.340 0.001 0.000 0.211 412 L C 1.652 178.597 176.870 0.125 0.000 1.071 412 L CA 1.971 56.890 54.840 0.132 0.000 0.749 412 L CB -0.838 41.302 42.059 0.135 0.000 0.890 412 L HN 0.098 nan 8.230 nan 0.000 0.431 413 D N -0.367 120.112 120.400 0.131 0.000 2.117 413 D HA -0.141 4.500 4.640 0.001 0.000 0.198 413 D C 2.348 178.700 176.300 0.088 0.000 0.982 413 D CA 1.217 55.309 54.000 0.153 0.000 0.828 413 D CB -0.064 40.819 40.800 0.137 0.000 0.967 413 D HN 0.293 nan 8.370 nan 0.000 0.464 414 I N 0.915 121.502 120.570 0.028 0.000 2.226 414 I HA -0.194 3.977 4.170 0.001 0.000 0.245 414 I C 2.391 178.611 176.117 0.171 0.000 1.100 414 I CA 0.602 61.940 61.300 0.064 0.000 1.374 414 I CB -0.846 37.187 38.000 0.054 0.000 1.057 414 I HN 0.059 nan 8.210 nan 0.000 0.413 415 L N 0.498 121.854 121.223 0.220 0.000 2.017 415 L HA -0.183 4.158 4.340 0.001 0.000 0.208 415 L C 2.410 179.367 176.870 0.145 0.000 1.073 415 L CA 1.905 56.849 54.840 0.173 0.000 0.745 415 L CB -0.621 41.546 42.059 0.180 0.000 0.894 415 L HN 0.066 nan 8.230 nan 0.000 0.432 416 M N -0.522 119.095 119.600 0.028 0.000 2.086 416 M HA -0.057 4.424 4.480 0.001 0.000 0.261 416 M C 2.324 178.645 176.300 0.035 0.000 1.067 416 M CA 1.624 56.880 55.300 -0.074 0.000 1.116 416 M CB -2.211 30.150 32.600 -0.399 0.000 1.348 416 M HN 0.415 nan 8.290 nan 0.000 0.407 417 G N -1.391 107.458 108.800 0.082 0.000 2.418 417 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 417 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 417 G C 1.422 176.380 174.900 0.096 0.000 1.158 417 G CA 0.658 45.809 45.100 0.087 0.000 0.771 417 G HN 0.572 nan 8.290 nan 0.000 0.545 418 W N 0.809 122.090 121.300 -0.032 0.000 2.338 418 W HA -0.056 4.604 4.660 0.001 0.000 0.304 418 W C 2.192 178.675 176.519 -0.059 0.000 1.212 418 W CA 1.106 58.420 57.345 -0.050 0.000 1.264 418 W CB -0.174 29.243 29.460 -0.072 0.000 1.142 418 W HN 0.160 nan 8.180 nan 0.000 0.512 419 I N 0.600 121.291 120.570 0.202 0.000 2.226 419 I HA -0.277 3.893 4.170 0.001 0.000 0.245 419 I C 2.511 178.541 176.117 -0.145 0.000 1.100 419 I CA 2.053 63.372 61.300 0.032 0.000 1.374 419 I CB -1.215 36.874 38.000 0.148 0.000 1.057 419 I HN 0.083 nan 8.210 nan 0.000 0.413 420 V N -2.374 117.491 119.914 -0.083 0.000 2.591 420 V HA -0.114 4.007 4.120 0.001 0.000 0.249 420 V C 2.112 178.120 176.094 -0.143 0.000 1.053 420 V CA 1.215 63.461 62.300 -0.090 0.000 1.068 420 V CB -1.020 30.784 31.823 -0.030 0.000 0.689 420 V HN 0.322 nan 8.190 nan 0.000 0.462 421 K N 1.661 121.953 120.400 -0.180 0.000 2.296 421 K HA -0.026 4.295 4.320 0.001 0.000 0.200 421 K C 2.131 178.546 176.600 -0.308 0.000 1.048 421 K CA 1.305 57.474 56.287 -0.197 0.000 0.966 421 K CB -0.173 32.239 32.500 -0.146 0.000 0.754 421 K HN 0.732 nan 8.250 nan 0.000 0.466 422 K N 0.929 121.021 120.400 -0.513 0.000 2.362 422 K HA -0.169 4.151 4.320 0.001 0.000 0.200 422 K C 2.015 178.387 176.600 -0.381 0.000 1.046 422 K CA 1.099 57.030 56.287 -0.594 0.000 0.952 422 K CB 0.035 31.903 32.500 -1.054 0.000 0.753 422 K HN -0.137 nan 8.250 nan 0.000 0.466 423 Q N 1.917 121.542 119.800 -0.292 0.000 2.197 423 Q HA -0.102 4.239 4.340 0.001 0.000 0.207 423 Q C 0.313 176.215 176.000 -0.162 0.000 0.984 423 Q CA 1.496 57.179 55.803 -0.201 0.000 0.869 423 Q CB -0.047 28.603 28.738 -0.146 0.000 0.906 423 Q HN 0.403 nan 8.270 nan 0.000 0.426 424 N N 0.790 119.397 118.700 -0.156 0.000 2.671 424 N HA 0.159 4.900 4.740 0.001 0.000 0.303 424 N C -0.985 174.449 175.510 -0.127 0.000 1.351 424 N CA 0.059 53.037 53.050 -0.120 0.000 0.991 424 N CB 0.559 38.991 38.487 -0.093 0.000 1.307 424 N HN 0.125 nan 8.380 nan 0.000 0.512 425 R N 1.121 121.528 120.500 -0.155 0.000 2.532 425 R HA 0.384 4.725 4.340 0.001 0.000 0.297 425 R C -2.414 173.807 176.300 -0.133 0.000 0.984 425 R CA -1.366 54.647 56.100 -0.146 0.000 0.884 425 R CB 2.182 32.368 30.300 -0.190 0.000 1.182 425 R HN 0.069 nan 8.270 nan 0.000 0.442 426 P HA 0.112 nan 4.420 nan 0.000 0.269 426 P C -0.558 176.680 177.300 -0.103 0.000 1.215 426 P CA 0.104 63.149 63.100 -0.091 0.000 0.780 426 P CB 1.010 32.669 31.700 -0.069 0.000 0.898 427 I N 1.641 122.150 120.570 -0.102 0.000 2.439 427 I HA 0.237 4.408 4.170 0.001 0.000 0.285 427 I C 0.302 176.357 176.117 -0.102 0.000 1.021 427 I CA -0.628 60.606 61.300 -0.111 0.000 1.091 427 I CB 1.635 39.562 38.000 -0.122 0.000 1.242 427 I HN 0.372 nan 8.210 nan 0.000 0.439 428 Q N 4.115 123.848 119.800 -0.111 0.000 2.353 428 Q HA 0.512 4.853 4.340 0.001 0.000 0.268 428 Q C -0.718 175.182 176.000 -0.166 0.000 1.045 428 Q CA -0.770 54.965 55.803 -0.114 0.000 0.811 428 Q CB 2.289 30.972 28.738 -0.090 0.000 1.305 428 Q HN 0.506 nan 8.270 nan 0.000 0.447 429 S N 2.039 117.639 115.700 -0.166 0.000 2.455 429 S HA 0.437 4.908 4.470 0.001 0.000 0.278 429 S C 0.221 174.654 174.600 -0.277 0.000 1.216 429 S CA 0.060 58.118 58.200 -0.237 0.000 1.055 429 S CB -0.218 62.886 63.200 -0.161 0.000 0.939 429 S HN 0.723 nan 8.310 nan 0.000 0.494 448 S N 2.507 118.192 115.700 -0.025 0.000 2.382 448 S HA -0.070 4.400 4.470 0.001 0.000 0.228 448 S C 2.061 176.626 174.600 -0.058 0.000 1.027 448 S CA 0.699 58.877 58.200 -0.037 0.000 0.991 448 S CB 0.098 63.284 63.200 -0.023 0.000 0.823 448 S HN 0.574 nan 8.310 nan 0.000 0.469 449 I N 0.816 121.365 120.570 -0.035 0.000 2.162 449 I HA -0.135 4.036 4.170 0.001 0.000 0.238 449 I C 2.308 178.361 176.117 -0.107 0.000 1.076 449 I CA 0.946 62.210 61.300 -0.061 0.000 1.353 449 I CB -0.357 37.671 38.000 0.047 0.000 1.063 449 I HN 0.241 nan 8.210 nan 0.000 0.408 450 L N 0.696 121.869 121.223 -0.085 0.000 2.043 450 L HA -0.285 4.056 4.340 0.001 0.000 0.212 450 L C 2.496 179.223 176.870 -0.239 0.000 1.075 450 L CA 1.714 56.373 54.840 -0.302 0.000 0.752 450 L CB -0.175 41.650 42.059 -0.390 0.000 0.891 450 L HN 0.227 nan 8.230 nan 0.000 0.432 451 E N 0.129 120.230 120.200 -0.165 0.000 2.047 451 E HA -0.162 4.188 4.350 0.001 0.000 0.191 451 E C 1.794 178.316 176.600 -0.130 0.000 0.987 451 E CA 1.488 57.805 56.400 -0.139 0.000 0.799 451 E CB -0.229 29.412 29.700 -0.098 0.000 0.752 451 E HN 0.580 nan 8.360 nan 0.000 0.449 452 N N -0.246 118.369 118.700 -0.141 0.000 2.515 452 N HA 0.000 4.741 4.740 0.001 0.000 0.185 452 N C -0.151 175.214 175.510 -0.242 0.000 1.109 452 N CA -0.143 52.819 53.050 -0.145 0.000 0.903 452 N CB 0.326 38.730 38.487 -0.140 0.000 0.969 452 N HN 0.091 nan 8.380 nan 0.000 0.450 453 L N 2.769 123.826 121.223 -0.277 0.000 2.334 453 L HA 0.106 4.447 4.340 0.001 0.000 0.286 453 L C -0.670 176.154 176.870 -0.077 0.000 1.108 453 L CA -0.306 54.367 54.840 -0.279 0.000 0.875 453 L CB -0.111 41.809 42.059 -0.231 0.000 1.246 453 L HN 0.177 nan 8.230 nan 0.000 0.439 454 D N 1.886 122.321 120.400 0.058 0.000 2.714 454 D HA 0.120 4.760 4.640 0.001 0.000 0.278 454 D C 0.606 176.992 176.300 0.143 0.000 1.102 454 D CA -0.830 53.206 54.000 0.060 0.000 1.108 454 D CB 0.903 41.717 40.800 0.024 0.000 1.444 454 D HN 0.103 nan 8.370 nan 0.000 0.568 455 L N 0.428 121.698 121.223 0.079 0.000 2.012 455 L HA -0.131 4.210 4.340 0.001 0.000 0.210 455 L C 2.169 179.096 176.870 0.095 0.000 1.073 455 L CA 2.435 57.321 54.840 0.076 0.000 0.748 455 L CB -0.966 41.114 42.059 0.036 0.000 0.891 455 L HN 0.675 nan 8.230 nan 0.000 0.431 456 K N -2.076 118.380 120.400 0.093 0.000 2.209 456 K HA -0.249 4.071 4.320 0.001 0.000 0.204 456 K C 2.136 178.795 176.600 0.098 0.000 1.048 456 K CA 1.696 58.029 56.287 0.076 0.000 0.940 456 K CB -1.083 31.455 32.500 0.063 0.000 0.729 456 K HN 0.497 nan 8.250 nan 0.000 0.451 457 W N 2.029 123.334 121.300 0.008 0.000 2.381 457 W HA -0.048 4.613 4.660 0.001 0.000 0.301 457 W C 1.693 178.225 176.519 0.021 0.000 1.205 457 W CA 0.844 58.200 57.345 0.018 0.000 1.285 457 W CB 0.131 29.604 29.460 0.023 0.000 1.133 457 W HN -0.113 nan 8.180 nan 0.000 0.521 458 I N 0.649 121.398 120.570 0.298 0.000 2.179 458 I HA -0.308 3.863 4.170 0.001 0.000 0.242 458 I C 2.293 178.378 176.117 -0.053 0.000 1.088 458 I CA 1.662 63.058 61.300 0.161 0.000 1.357 458 I CB -1.606 36.499 38.000 0.176 0.000 1.051 458 I HN 0.071 nan 8.210 nan 0.000 0.409 459 I N 0.929 121.480 120.570 -0.031 0.000 2.179 459 I HA -0.273 3.898 4.170 0.001 0.000 0.242 459 I C 2.664 178.714 176.117 -0.113 0.000 1.088 459 I CA 1.567 62.836 61.300 -0.051 0.000 1.357 459 I CB -0.411 37.582 38.000 -0.011 0.000 1.051 459 I HN 0.132 nan 8.210 nan 0.000 0.409 460 A N 0.232 122.953 122.820 -0.165 0.000 2.014 460 A HA -0.092 4.229 4.320 0.001 0.000 0.218 460 A C 1.931 179.318 177.584 -0.329 0.000 1.163 460 A CA 1.345 53.257 52.037 -0.207 0.000 0.652 460 A CB -0.311 18.579 19.000 -0.183 0.000 0.808 460 A HN 0.449 nan 8.150 nan 0.000 0.449 461 N N -2.209 116.143 118.700 -0.580 0.000 2.273 461 N HA 0.179 4.920 4.740 0.001 0.000 0.192 461 N C 1.393 176.622 175.510 -0.468 0.000 1.132 461 N CA 0.682 53.310 53.050 -0.703 0.000 0.887 461 N CB 0.501 38.063 38.487 -1.542 0.000 1.048 461 N HN 0.556 nan 8.380 nan 0.000 0.490 462 M N -0.171 119.225 119.600 -0.340 0.000 2.724 462 M HA 0.114 4.595 4.480 0.001 0.000 0.231 462 M C 1.543 177.782 176.300 -0.102 0.000 1.568 462 M CA 0.134 55.348 55.300 -0.143 0.000 1.153 462 M CB 0.146 32.734 32.600 -0.021 0.000 1.345 462 M HN -0.076 nan 8.290 nan 0.000 0.555 463 L N 2.227 123.395 121.223 -0.093 0.000 2.021 463 L HA -0.205 4.136 4.340 0.001 0.000 0.215 463 L C 0.972 177.797 176.870 -0.075 0.000 1.074 463 L CA 2.024 56.822 54.840 -0.071 0.000 0.760 463 L CB -0.648 41.386 42.059 -0.041 0.000 0.889 463 L HN 0.420 nan 8.230 nan 0.000 0.433 464 N N -0.254 118.407 118.700 -0.066 0.000 2.275 464 N HA 0.274 5.015 4.740 0.001 0.000 0.236 464 N C 0.089 175.585 175.510 -0.024 0.000 1.154 464 N CA 0.550 53.576 53.050 -0.040 0.000 0.866 464 N CB 0.193 38.669 38.487 -0.018 0.000 1.093 464 N HN 0.356 nan 8.380 nan 0.000 0.515 465 A N 0.816 123.617 122.820 -0.031 0.000 2.462 465 A HA 0.189 4.510 4.320 0.001 0.000 0.243 465 A C 0.346 178.013 177.584 0.138 0.000 1.076 465 A CA 0.106 52.163 52.037 0.034 0.000 0.773 465 A CB 0.497 19.526 19.000 0.048 0.000 1.010 465 A HN 0.229 nan 8.150 nan 0.000 0.493 466 Q N 0.735 120.608 119.800 0.122 0.000 2.282 466 Q HA 0.355 4.695 4.340 0.001 0.000 0.260 466 Q C -0.548 175.488 176.000 0.060 0.000 0.964 466 Q CA -0.880 55.000 55.803 0.127 0.000 0.880 466 Q CB 1.683 30.461 28.738 0.066 0.000 1.286 466 Q HN 0.896 nan 8.270 nan 0.000 0.445 467 D N 0.025 120.391 120.400 -0.057 0.000 2.425 467 D HA 0.061 4.702 4.640 0.001 0.000 0.274 467 D C 0.413 176.655 176.300 -0.096 0.000 1.242 467 D CA -0.453 53.415 54.000 -0.219 0.000 1.060 467 D CB 0.262 40.756 40.800 -0.509 0.000 1.112 467 D HN 0.286 nan 8.370 nan 0.000 0.561 468 S N -0.974 114.668 115.700 -0.097 0.000 2.442 468 S HA -0.091 4.380 4.470 0.001 0.000 0.236 468 S C 1.206 175.788 174.600 -0.030 0.000 1.007 468 S CA 0.548 58.720 58.200 -0.047 0.000 0.965 468 S CB -0.422 62.754 63.200 -0.040 0.000 0.773 468 S HN 0.402 nan 8.310 nan 0.000 0.504 469 N N 0.440 119.118 118.700 -0.037 0.000 2.412 469 N HA 0.126 4.867 4.740 0.001 0.000 0.184 469 N C 1.237 176.750 175.510 0.006 0.000 1.101 469 N CA 0.790 53.832 53.050 -0.012 0.000 0.881 469 N CB 0.301 38.781 38.487 -0.012 0.000 0.969 469 N HN 0.467 nan 8.380 nan 0.000 0.459 470 G N 0.702 109.504 108.800 0.003 0.000 2.141 470 G HA2 -0.208 3.753 3.960 0.001 0.000 0.242 470 G HA3 -0.208 3.753 3.960 0.001 0.000 0.242 470 G C -0.647 174.283 174.900 0.050 0.000 0.982 470 G CA -0.195 44.921 45.100 0.026 0.000 0.662 470 G HN 0.230 nan 8.290 nan 0.000 0.527 471 D N 1.350 121.782 120.400 0.053 0.000 2.256 471 D HA 0.519 5.160 4.640 0.001 0.000 0.250 471 D C 1.177 177.601 176.300 0.206 0.000 1.093 471 D CA 0.814 54.872 54.000 0.098 0.000 0.882 471 D CB 1.391 42.238 40.800 0.078 0.000 1.185 471 D HN 0.405 nan 8.370 nan 0.000 0.437 472 T N -1.877 112.770 114.554 0.155 0.000 2.902 472 T HA 0.180 4.531 4.350 0.001 0.000 0.280 472 T C 1.807 176.529 174.700 0.035 0.000 0.992 472 T CA -0.835 61.334 62.100 0.114 0.000 1.015 472 T CB 0.967 69.851 68.868 0.026 0.000 1.044 472 T HN 0.633 nan 8.240 nan 0.000 0.520 473 C N 0.964 120.121 119.300 -0.239 0.000 2.422 473 C HA -0.014 4.447 4.460 0.001 0.000 0.279 473 C C 2.447 177.401 174.990 -0.060 0.000 1.305 473 C CA 0.423 59.324 59.018 -0.194 0.000 1.757 473 C CB -2.044 25.506 27.740 -0.317 0.000 1.962 473 C HN 0.829 nan 8.230 nan 0.000 0.499 474 L N 2.345 123.539 121.223 -0.049 0.000 2.083 474 L HA -0.042 4.299 4.340 0.001 0.000 0.209 474 L C 2.366 179.235 176.870 -0.001 0.000 1.083 474 L CA 2.093 56.920 54.840 -0.021 0.000 0.752 474 L CB -1.284 40.762 42.059 -0.021 0.000 0.899 474 L HN 0.345 nan 8.230 nan 0.000 0.433 475 N N -0.125 118.590 118.700 0.025 0.000 2.188 475 N HA -0.127 4.614 4.740 0.001 0.000 0.184 475 N C 1.849 177.360 175.510 0.003 0.000 1.018 475 N CA 1.549 54.635 53.050 0.060 0.000 0.858 475 N CB -0.154 38.390 38.487 0.095 0.000 0.989 475 N HN 0.483 nan 8.380 nan 0.000 0.426 476 I N 0.302 120.873 120.570 0.002 0.000 2.315 476 I HA -0.187 3.984 4.170 0.001 0.000 0.248 476 I C 2.156 178.226 176.117 -0.079 0.000 1.117 476 I CA 0.906 62.187 61.300 -0.032 0.000 1.404 476 I CB -0.212 37.802 38.000 0.023 0.000 1.071 476 I HN 0.088 nan 8.210 nan 0.000 0.419 477 A N 0.654 123.441 122.820 -0.054 0.000 1.930 477 A HA -0.102 4.219 4.320 0.001 0.000 0.217 477 A C 2.525 180.053 177.584 -0.094 0.000 1.175 477 A CA 1.601 53.601 52.037 -0.061 0.000 0.627 477 A CB -0.711 18.268 19.000 -0.035 0.000 0.815 477 A HN 0.411 nan 8.150 nan 0.000 0.443 478 A N -0.419 122.345 122.820 -0.094 0.000 1.933 478 A HA -0.145 4.176 4.320 0.001 0.000 0.218 478 A C 2.234 179.613 177.584 -0.342 0.000 1.175 478 A CA 1.547 53.526 52.037 -0.097 0.000 0.628 478 A CB -0.413 18.635 19.000 0.080 0.000 0.814 478 A HN 0.517 nan 8.150 nan 0.000 0.444 479 R N -0.719 119.448 120.500 -0.556 0.000 2.148 479 R HA 0.095 4.435 4.340 0.001 0.000 0.223 479 R C 1.824 177.911 176.300 -0.355 0.000 1.088 479 R CA 0.874 56.525 56.100 -0.750 0.000 0.985 479 R CB -0.291 29.614 30.300 -0.659 0.000 0.880 479 R HN 0.535 nan 8.270 nan 0.000 0.451 480 L N -1.215 119.878 121.223 -0.217 0.000 2.217 480 L HA 0.017 4.358 4.340 0.001 0.000 0.211 480 L C 1.695 178.504 176.870 -0.102 0.000 1.107 480 L CA 1.089 55.852 54.840 -0.128 0.000 0.783 480 L CB -0.252 41.755 42.059 -0.087 0.000 0.919 480 L HN 0.507 nan 8.230 nan 0.000 0.442 481 G N 0.007 108.744 108.800 -0.104 0.000 2.268 481 G HA2 -0.351 3.610 3.960 0.001 0.000 0.240 481 G HA3 -0.351 3.610 3.960 0.001 0.000 0.240 481 G C 0.379 175.254 174.900 -0.041 0.000 1.010 481 G CA 0.325 45.388 45.100 -0.062 0.000 0.618 481 G HN 0.451 nan 8.290 nan 0.000 0.516 482 N N 1.287 119.961 118.700 -0.045 0.000 2.399 482 N HA 0.249 4.990 4.740 0.001 0.000 0.284 482 N C 1.472 176.964 175.510 -0.031 0.000 1.283 482 N CA 0.671 53.700 53.050 -0.036 0.000 0.972 482 N CB -0.100 38.365 38.487 -0.038 0.000 1.328 482 N HN 0.480 nan 8.380 nan 0.000 0.486 483 I N 2.288 122.843 120.570 -0.025 0.000 2.361 483 I HA -0.267 3.904 4.170 0.001 0.000 0.251 483 I C 1.960 178.062 176.117 -0.026 0.000 1.133 483 I CA 0.928 62.215 61.300 -0.022 0.000 1.413 483 I CB -0.205 37.785 38.000 -0.017 0.000 1.073 483 I HN 0.658 nan 8.210 nan 0.000 0.424 484 S N 1.025 116.709 115.700 -0.027 0.000 2.359 484 S HA -0.281 4.189 4.470 0.001 0.000 0.222 484 S C 2.096 176.678 174.600 -0.030 0.000 1.038 484 S CA 2.136 60.318 58.200 -0.030 0.000 1.051 484 S CB -0.473 62.708 63.200 -0.031 0.000 0.944 484 S HN 0.600 nan 8.310 nan 0.000 0.433 485 I N 0.821 121.375 120.570 -0.026 0.000 2.761 485 I HA -0.033 4.138 4.170 0.001 0.000 0.261 485 I C 1.865 177.975 176.117 -0.012 0.000 1.198 485 I CA 0.500 61.792 61.300 -0.014 0.000 1.482 485 I CB 0.000 37.993 38.000 -0.011 0.000 1.100 485 I HN 0.212 nan 8.210 nan 0.000 0.445 486 V N 0.879 120.780 119.914 -0.021 0.000 2.307 486 V HA -0.280 3.841 4.120 0.001 0.000 0.245 486 V C 2.004 178.082 176.094 -0.028 0.000 1.045 486 V CA 2.080 64.367 62.300 -0.021 0.000 1.024 486 V CB -0.685 31.125 31.823 -0.022 0.000 0.651 486 V HN 0.411 nan 8.190 nan 0.000 0.449 487 D N 0.353 120.731 120.400 -0.037 0.000 2.117 487 D HA -0.091 4.550 4.640 0.001 0.000 0.198 487 D C 2.220 178.469 176.300 -0.086 0.000 0.982 487 D CA 1.554 55.521 54.000 -0.054 0.000 0.828 487 D CB -0.394 40.375 40.800 -0.052 0.000 0.967 487 D HN 0.414 nan 8.370 nan 0.000 0.464 488 A N 0.700 123.468 122.820 -0.086 0.000 1.883 488 A HA -0.146 4.175 4.320 0.001 0.000 0.217 488 A C 2.369 179.873 177.584 -0.133 0.000 1.186 488 A CA 1.018 52.962 52.037 -0.156 0.000 0.624 488 A CB -0.850 18.114 19.000 -0.060 0.000 0.822 488 A HN 0.217 nan 8.150 nan 0.000 0.444 489 L N -0.810 120.426 121.223 0.022 0.000 2.083 489 L HA -0.167 4.174 4.340 0.001 0.000 0.209 489 L C 2.587 179.490 176.870 0.056 0.000 1.083 489 L CA 0.980 55.886 54.840 0.109 0.000 0.752 489 L CB -0.453 41.644 42.059 0.062 0.000 0.899 489 L HN 0.388 nan 8.230 nan 0.000 0.433 490 L N -0.537 120.679 121.223 -0.011 0.000 2.046 490 L HA -0.227 4.113 4.340 0.001 0.000 0.208 490 L C 2.034 178.887 176.870 -0.028 0.000 1.077 490 L CA 1.056 55.883 54.840 -0.021 0.000 0.747 490 L CB -0.522 41.513 42.059 -0.041 0.000 0.896 490 L HN 0.261 nan 8.230 nan 0.000 0.432 491 D N -0.982 119.360 120.400 -0.097 0.000 2.264 491 D HA -0.167 4.474 4.640 0.001 0.000 0.208 491 D C 1.735 177.970 176.300 -0.109 0.000 0.966 491 D CA 1.203 55.117 54.000 -0.143 0.000 0.864 491 D CB -0.043 40.606 40.800 -0.251 0.000 0.933 491 D HN 0.406 nan 8.370 nan 0.000 0.499 492 Y N -0.603 119.700 120.300 0.005 0.000 2.490 492 Y HA 0.207 4.757 4.550 0.001 0.000 0.281 492 Y C 1.734 177.638 175.900 0.008 0.000 1.174 492 Y CA 0.041 58.147 58.100 0.010 0.000 1.295 492 Y CB 0.809 39.277 38.460 0.013 0.000 1.062 492 Y HN 0.041 nan 8.280 nan 0.000 0.522 493 G N 0.107 108.984 108.800 0.129 0.000 2.163 493 G HA2 -0.208 3.753 3.960 0.001 0.000 0.213 493 G HA3 -0.208 3.753 3.960 0.001 0.000 0.213 493 G C 0.195 175.131 174.900 0.061 0.000 0.991 493 G CA -0.298 44.851 45.100 0.082 0.000 0.653 493 G HN 0.492 nan 8.290 nan 0.000 0.518 494 A N 0.411 123.266 122.820 0.058 0.000 2.567 494 A HA 0.411 4.732 4.320 0.001 0.000 0.240 494 A C 0.538 178.123 177.584 0.003 0.000 1.053 494 A CA 0.809 52.861 52.037 0.025 0.000 0.755 494 A CB 0.280 19.290 19.000 0.017 0.000 0.978 494 A HN 0.417 nan 8.150 nan 0.000 0.507 495 D N 3.860 124.265 120.400 0.008 0.000 2.336 495 D HA 0.186 4.827 4.640 0.001 0.000 0.249 495 D C -1.521 174.737 176.300 -0.071 0.000 1.213 495 D CA -1.529 52.482 54.000 0.017 0.000 0.870 495 D CB 1.079 41.924 40.800 0.074 0.000 1.076 495 D HN 0.306 nan 8.370 nan 0.000 0.483 496 P HA 0.019 nan 4.420 nan 0.000 0.245 496 P C 0.606 177.582 177.300 -0.540 0.000 1.212 496 P CA 0.203 63.054 63.100 -0.415 0.000 0.774 496 P CB -0.111 31.265 31.700 -0.540 0.000 0.999 497 F N -0.618 119.342 119.950 0.017 0.000 2.721 497 F HA 0.279 4.807 4.527 0.001 0.000 0.301 497 F C 1.435 177.243 175.800 0.013 0.000 1.096 497 F CA -0.444 57.563 58.000 0.011 0.000 1.308 497 F CB -0.041 38.961 39.000 0.005 0.000 1.086 497 F HN -0.291 nan 8.300 nan 0.000 0.587 498 I N 1.668 122.317 120.570 0.132 0.000 2.505 498 I HA 0.156 4.327 4.170 0.001 0.000 0.287 498 I C 0.589 176.752 176.117 0.076 0.000 1.104 498 I CA -0.383 60.974 61.300 0.095 0.000 1.387 498 I CB 0.206 38.247 38.000 0.067 0.000 1.404 498 I HN 0.003 nan 8.210 nan 0.000 0.528 499 A N 6.403 129.267 122.820 0.073 0.000 2.279 499 A HA 0.535 4.855 4.320 0.001 0.000 0.303 499 A C -0.040 177.579 177.584 0.058 0.000 1.108 499 A CA -0.704 51.370 52.037 0.062 0.000 0.830 499 A CB 0.631 19.662 19.000 0.053 0.000 1.106 499 A HN 0.809 nan 8.150 nan 0.000 0.493 500 N N 0.119 118.855 118.700 0.060 0.000 2.593 500 N HA 0.211 4.952 4.740 0.001 0.000 0.304 500 N C -0.249 175.286 175.510 0.042 0.000 1.296 500 N CA -0.577 52.506 53.050 0.055 0.000 0.950 500 N CB 0.135 38.661 38.487 0.066 0.000 1.127 500 N HN 0.479 nan 8.380 nan 0.000 0.587 501 K N -0.737 119.684 120.400 0.035 0.000 2.743 501 K HA 0.166 4.486 4.320 0.001 0.000 0.219 501 K C -0.217 176.400 176.600 0.028 0.000 1.003 501 K CA 0.188 56.491 56.287 0.027 0.000 1.156 501 K CB -0.236 32.276 32.500 0.020 0.000 0.932 501 K HN 0.392 nan 8.250 nan 0.000 0.490 502 S N -0.777 114.944 115.700 0.035 0.000 3.009 502 S HA 0.157 4.628 4.470 0.001 0.000 0.254 502 S C 0.911 175.527 174.600 0.026 0.000 1.004 502 S CA 0.044 58.264 58.200 0.033 0.000 1.119 502 S CB 1.399 64.628 63.200 0.048 0.000 1.075 502 S HN 0.564 nan 8.310 nan 0.000 0.618 503 G N 1.961 110.776 108.800 0.025 0.000 2.196 503 G HA2 -0.281 3.680 3.960 0.001 0.000 0.268 503 G HA3 -0.281 3.680 3.960 0.001 0.000 0.268 503 G C 0.068 174.974 174.900 0.009 0.000 0.975 503 G CA 0.441 45.551 45.100 0.016 0.000 0.648 503 G HN 0.507 nan 8.290 nan 0.000 0.538 504 L N 0.171 121.405 121.223 0.018 0.000 2.349 504 L HA 0.597 4.938 4.340 0.001 0.000 0.275 504 L C 1.003 177.893 176.870 0.033 0.000 1.115 504 L CA -0.400 54.439 54.840 -0.002 0.000 0.820 504 L CB 0.811 42.905 42.059 0.059 0.000 1.135 504 L HN 0.182 nan 8.230 nan 0.000 0.445 505 R N 2.907 123.398 120.500 -0.016 0.000 2.807 505 R HA 0.349 4.690 4.340 0.001 0.000 0.276 505 R C -1.956 174.356 176.300 0.021 0.000 0.979 505 R CA -1.712 54.401 56.100 0.022 0.000 0.928 505 R CB 1.262 31.576 30.300 0.024 0.000 1.191 505 R HN 0.222 nan 8.270 nan 0.000 0.471 506 P HA -0.206 nan 4.420 nan 0.000 0.216 506 P C 1.341 178.651 177.300 0.017 0.000 1.150 506 P CA 1.190 64.353 63.100 0.104 0.000 0.843 506 P CB 0.143 31.845 31.700 0.003 0.000 0.787 507 V N -2.937 116.911 119.914 -0.111 0.000 2.720 507 V HA -0.190 3.930 4.120 0.001 0.000 0.256 507 V C 1.519 177.553 176.094 -0.100 0.000 1.082 507 V CA 2.010 64.238 62.300 -0.120 0.000 1.101 507 V CB -1.457 30.279 31.823 -0.145 0.000 0.693 507 V HN 0.045 nan 8.190 nan 0.000 0.479 508 D N 0.259 120.548 120.400 -0.186 0.000 2.312 508 D HA 0.004 4.645 4.640 0.001 0.000 0.211 508 D C 1.355 177.373 176.300 -0.470 0.000 0.964 508 D CA 1.206 54.996 54.000 -0.350 0.000 0.877 508 D CB -0.107 40.389 40.800 -0.507 0.000 0.924 508 D HN 0.647 nan 8.370 nan 0.000 0.515 509 F N -0.470 119.467 119.950 -0.022 0.000 2.639 509 F HA 0.296 4.824 4.527 0.001 0.000 0.302 509 F C 1.619 177.404 175.800 -0.025 0.000 1.097 509 F CA -0.249 57.739 58.000 -0.020 0.000 1.294 509 F CB 0.791 39.779 39.000 -0.020 0.000 1.027 509 F HN -0.072 nan 8.300 nan 0.000 0.550 510 G N 1.035 109.876 108.800 0.068 0.000 2.136 510 G HA2 -0.143 3.818 3.960 0.001 0.000 0.242 510 G HA3 -0.143 3.818 3.960 0.001 0.000 0.242 510 G C 0.036 174.951 174.900 0.024 0.000 0.989 510 G CA -0.014 45.109 45.100 0.037 0.000 0.682 510 G HN 0.623 nan 8.290 nan 0.000 0.522 511 A N 0.022 122.856 122.820 0.022 0.000 2.273 511 A HA 0.964 5.285 4.320 0.001 0.000 0.320 511 A C 1.192 178.727 177.584 -0.082 0.000 1.358 511 A CA 1.025 53.055 52.037 -0.013 0.000 0.910 511 A CB 0.655 19.661 19.000 0.011 0.000 1.159 511 A HN 2.434 nan 8.150 nan 0.000 0.526 512 G N 0.000 108.750 108.800 -0.084 0.000 5.446 512 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 512 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 512 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 512 G HN 0.000 nan 8.290 nan 0.000 0.925