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 2qcl_1_A DATA FIRST_RESID 224 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFENR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.583 176.600 -0.028 0.000 1.382 224 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 224 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 225 L N 2.744 123.968 121.223 0.001 0.000 2.334 225 L HA 0.607 4.953 4.340 0.010 0.000 0.275 225 L C 0.642 177.515 176.870 0.004 0.000 1.036 225 L CA -0.917 53.929 54.840 0.010 0.000 0.807 225 L CB 1.684 43.770 42.059 0.044 0.000 1.231 225 L HN 0.715 nan 8.230 nan 0.000 0.438 226 S N 0.915 116.621 115.700 0.009 0.000 2.589 226 S HA 0.136 4.613 4.470 0.010 0.000 0.265 226 S C 1.071 175.754 174.600 0.139 0.000 1.342 226 S CA -0.224 58.001 58.200 0.042 0.000 1.005 226 S CB 0.285 63.534 63.200 0.082 0.000 0.909 226 S HN 0.470 nan 8.310 nan 0.000 0.555 227 F N 0.948 121.036 119.950 0.230 0.000 2.126 227 F HA -0.002 4.530 4.527 0.009 0.000 0.299 227 F C 2.798 178.659 175.800 0.102 0.000 1.096 227 F CA 0.840 58.901 58.000 0.102 0.000 1.255 227 F CB -0.921 38.094 39.000 0.026 0.000 0.997 227 F HN 0.817 nan 8.300 nan 0.000 0.479 228 G N -0.211 108.776 108.800 0.312 0.000 2.440 228 G HA2 -0.229 3.737 3.960 0.010 0.000 0.218 228 G HA3 -0.229 3.737 3.960 0.010 0.000 0.218 228 G C 1.801 176.783 174.900 0.137 0.000 1.154 228 G CA 0.858 46.077 45.100 0.198 0.000 0.767 228 G HN 0.442 nan 8.290 nan 0.000 0.552 229 A N 0.778 123.674 122.820 0.126 0.000 1.873 229 A HA 0.061 4.387 4.320 0.010 0.000 0.215 229 A C 2.414 180.049 177.584 0.084 0.000 1.186 229 A CA 1.517 53.606 52.037 0.086 0.000 0.616 229 A CB -0.404 18.636 19.000 0.067 0.000 0.823 229 A HN 0.327 nan 8.150 nan 0.000 0.442 230 R N -0.345 120.222 120.500 0.112 0.000 2.139 230 R HA -0.153 4.193 4.340 0.010 0.000 0.243 230 R C 2.258 178.602 176.300 0.074 0.000 1.145 230 R CA 1.230 57.392 56.100 0.102 0.000 0.976 230 R CB -0.480 29.915 30.300 0.157 0.000 0.866 230 R HN 0.517 nan 8.270 nan 0.000 0.449 231 A N 0.895 123.767 122.820 0.088 0.000 2.121 231 A HA -0.147 4.179 4.320 0.010 0.000 0.218 231 A C 1.400 179.004 177.584 0.034 0.000 1.154 231 A CA 1.191 53.261 52.037 0.055 0.000 0.679 231 A CB -0.097 18.942 19.000 0.066 0.000 0.795 231 A HN 0.341 nan 8.150 nan 0.000 0.458 232 E N -0.636 119.587 120.200 0.038 0.000 2.481 232 E HA 0.228 4.584 4.350 0.010 0.000 0.198 232 E C -0.497 176.112 176.600 0.014 0.000 1.027 232 E CA -0.454 55.960 56.400 0.024 0.000 0.900 232 E CB 0.130 29.848 29.700 0.030 0.000 0.993 232 E HN 0.527 nan 8.360 nan 0.000 0.482 233 L N 2.127 123.358 121.223 0.013 0.000 2.525 233 L HA -0.014 4.332 4.340 0.010 0.000 0.278 233 L C -1.390 175.474 176.870 -0.010 0.000 1.218 233 L CA -1.025 53.817 54.840 0.004 0.000 0.878 233 L CB 0.216 42.276 42.059 0.001 0.000 1.127 233 L HN -0.143 nan 8.230 nan 0.000 0.492 234 P HA -0.190 nan 4.420 nan 0.000 0.216 234 P C 0.838 178.123 177.300 -0.025 0.000 1.157 234 P CA 1.618 64.710 63.100 -0.013 0.000 0.880 234 P CB 0.121 31.817 31.700 -0.006 0.000 0.791 235 R N -1.648 118.833 120.500 -0.031 0.000 2.320 235 R HA 0.154 4.500 4.340 0.010 0.000 0.211 235 R C 0.506 176.756 176.300 -0.083 0.000 0.931 235 R CA -0.500 55.570 56.100 -0.050 0.000 1.071 235 R CB -0.495 29.779 30.300 -0.044 0.000 1.025 235 R HN 0.208 nan 8.270 nan 0.000 0.495 236 I N 1.582 122.109 120.570 -0.072 0.000 2.692 236 I HA -0.108 4.068 4.170 0.010 0.000 0.284 236 I C 0.639 176.726 176.117 -0.051 0.000 1.159 236 I CA -0.220 61.035 61.300 -0.076 0.000 1.423 236 I CB 0.170 38.144 38.000 -0.043 0.000 1.380 236 I HN 0.104 nan 8.210 nan 0.000 0.580 237 H N 8.826 127.813 119.070 -0.139 0.000 2.652 237 H HA 0.202 4.764 4.556 0.011 0.000 0.349 237 H C -1.932 173.356 175.328 -0.066 0.000 1.099 237 H CA -1.605 54.386 56.048 -0.095 0.000 1.417 237 H CB 1.368 31.057 29.762 -0.122 0.000 1.457 237 H HN 0.435 nan 8.280 nan 0.000 0.568 238 P HA -0.201 nan 4.420 nan 0.000 0.216 238 P C 1.693 179.059 177.300 0.110 0.000 1.154 238 P CA 1.038 64.118 63.100 -0.033 0.000 0.865 238 P CB 0.303 31.935 31.700 -0.113 0.000 0.789 239 V N -0.021 120.086 119.914 0.320 0.000 2.358 239 V HA -0.240 3.886 4.120 0.010 0.000 0.246 239 V C 2.497 178.619 176.094 0.046 0.000 1.047 239 V CA 2.152 64.545 62.300 0.155 0.000 1.035 239 V CB -1.772 30.108 31.823 0.094 0.000 0.658 239 V HN 0.104 nan 8.190 nan 0.000 0.452 240 A N -0.554 122.289 122.820 0.038 0.000 1.908 240 A HA -0.271 4.056 4.320 0.010 0.000 0.218 240 A C 2.568 180.142 177.584 -0.016 0.000 1.181 240 A CA 2.414 54.427 52.037 -0.040 0.000 0.627 240 A CB -0.867 18.089 19.000 -0.074 0.000 0.818 240 A HN 0.481 nan 8.150 nan 0.000 0.445 241 S N -0.537 115.169 115.700 0.011 0.000 2.356 241 S HA -0.228 4.248 4.470 0.010 0.000 0.223 241 S C 2.143 176.747 174.600 0.007 0.000 1.032 241 S CA 1.998 60.203 58.200 0.008 0.000 1.005 241 S CB -0.347 62.856 63.200 0.005 0.000 0.867 241 S HN 0.628 nan 8.310 nan 0.000 0.449 242 K N 0.057 120.462 120.400 0.008 0.000 2.074 242 K HA -0.160 4.166 4.320 0.010 0.000 0.209 242 K C 2.155 178.752 176.600 -0.004 0.000 1.048 242 K CA 1.712 58.002 56.287 0.005 0.000 0.926 242 K CB -0.388 32.118 32.500 0.010 0.000 0.713 242 K HN 0.382 nan 8.250 nan 0.000 0.444 243 L N 1.346 122.558 121.223 -0.018 0.000 2.027 243 L HA -0.101 4.245 4.340 0.010 0.000 0.206 243 L C 2.006 178.834 176.870 -0.069 0.000 1.074 243 L CA 1.509 56.323 54.840 -0.044 0.000 0.745 243 L CB -0.422 41.593 42.059 -0.074 0.000 0.898 243 L HN 0.237 nan 8.230 nan 0.000 0.433 244 L N -0.826 120.360 121.223 -0.062 0.000 2.083 244 L HA -0.194 4.152 4.340 0.010 0.000 0.209 244 L C 2.798 179.683 176.870 0.025 0.000 1.083 244 L CA 1.192 56.000 54.840 -0.053 0.000 0.752 244 L CB -0.506 41.566 42.059 0.022 0.000 0.899 244 L HN 0.246 nan 8.230 nan 0.000 0.433 245 R N 0.189 120.709 120.500 0.034 0.000 2.080 245 R HA -0.207 4.139 4.340 0.010 0.000 0.236 245 R C 2.266 178.591 176.300 0.042 0.000 1.137 245 R CA 1.957 58.087 56.100 0.051 0.000 0.943 245 R CB -0.699 29.621 30.300 0.035 0.000 0.846 245 R HN 0.333 nan 8.270 nan 0.000 0.431 246 L N -1.816 119.415 121.223 0.013 0.000 2.217 246 L HA 0.012 4.358 4.340 0.010 0.000 0.211 246 L C 2.146 179.008 176.870 -0.013 0.000 1.107 246 L CA 1.496 56.340 54.840 0.007 0.000 0.783 246 L CB -0.522 41.544 42.059 0.012 0.000 0.919 246 L HN 0.023 nan 8.230 nan 0.000 0.442 247 M N -0.225 119.355 119.600 -0.034 0.000 2.099 247 M HA -0.185 4.301 4.480 0.010 0.000 0.262 247 M C 2.552 178.882 176.300 0.049 0.000 1.067 247 M CA 2.143 57.404 55.300 -0.065 0.000 1.124 247 M CB -0.384 32.066 32.600 -0.250 0.000 1.353 247 M HN 0.490 nan 8.290 nan 0.000 0.410 248 Q N 0.818 120.742 119.800 0.206 0.000 2.079 248 Q HA -0.222 4.124 4.340 0.010 0.000 0.200 248 Q C 1.981 178.066 176.000 0.142 0.000 0.974 248 Q CA 1.725 57.741 55.803 0.354 0.000 0.840 248 Q CB -0.049 28.903 28.738 0.356 0.000 0.898 248 Q HN 0.385 nan 8.270 nan 0.000 0.430 249 K N 0.256 120.695 120.400 0.065 0.000 2.032 249 K HA -0.174 4.152 4.320 0.010 0.000 0.209 249 K C 1.491 178.062 176.600 -0.049 0.000 1.048 249 K CA 1.680 57.980 56.287 0.022 0.000 0.927 249 K CB 0.083 32.595 32.500 0.020 0.000 0.712 249 K HN 0.081 nan 8.250 nan 0.000 0.441 250 K N 0.312 120.646 120.400 -0.109 0.000 2.393 250 K HA 0.044 4.370 4.320 0.010 0.000 0.193 250 K C -0.550 175.830 176.600 -0.368 0.000 1.026 250 K CA 0.257 56.445 56.287 -0.165 0.000 1.064 250 K CB 0.508 32.948 32.500 -0.101 0.000 0.833 250 K HN 0.199 nan 8.250 nan 0.000 0.521 251 E N 1.001 120.806 120.200 -0.658 0.000 2.320 251 E HA -0.196 4.160 4.350 0.010 0.000 0.234 251 E C -0.639 175.158 176.600 -1.338 0.000 1.183 251 E CA 0.589 56.006 56.400 -1.638 0.000 0.713 251 E CB -1.522 27.461 29.700 -1.196 0.000 1.226 251 E HN 0.168 nan 8.360 nan 0.000 0.382 252 T N 0.717 114.847 114.554 -0.706 0.000 2.991 252 T HA 0.379 4.736 4.350 0.010 0.000 0.303 252 T C -0.487 174.230 174.700 0.028 0.000 1.015 252 T CA -0.696 61.293 62.100 -0.186 0.000 1.007 252 T CB 0.768 69.563 68.868 -0.122 0.000 1.034 252 T HN 0.242 nan 8.240 nan 0.000 0.446 253 N N 4.813 123.642 118.700 0.215 0.000 2.535 253 N HA 0.223 4.969 4.740 0.010 0.000 0.294 253 N C -0.678 174.891 175.510 0.100 0.000 1.408 253 N CA -0.514 52.602 53.050 0.111 0.000 0.927 253 N CB 0.292 38.877 38.487 0.163 0.000 1.276 253 N HN 0.411 nan 8.380 nan 0.000 0.505 254 L N 0.336 121.602 121.223 0.071 0.000 2.305 254 L HA 0.523 4.870 4.340 0.010 0.000 0.284 254 L C -0.953 175.926 176.870 0.015 0.000 1.013 254 L CA -0.897 53.978 54.840 0.059 0.000 0.819 254 L CB 1.393 43.493 42.059 0.068 0.000 1.227 254 L HN 0.269 nan 8.230 nan 0.000 0.417 255 C N 6.665 125.977 119.300 0.021 0.000 2.264 255 C HA 0.575 5.041 4.460 0.010 0.000 0.324 255 C C -0.141 174.835 174.990 -0.023 0.000 1.267 255 C CA -0.984 58.045 59.018 0.018 0.000 1.618 255 C CB -0.114 27.678 27.740 0.085 0.000 2.278 255 C HN 0.861 nan 8.230 nan 0.000 0.499 256 L N 6.149 127.331 121.223 -0.068 0.000 2.313 256 L HA 0.384 4.730 4.340 0.010 0.000 0.282 256 L C 0.470 177.306 176.870 -0.056 0.000 1.092 256 L CA 0.927 55.713 54.840 -0.090 0.000 0.831 256 L CB 1.164 43.141 42.059 -0.137 0.000 1.159 256 L HN 0.765 nan 8.230 nan 0.000 0.442 257 S N 4.541 120.220 115.700 -0.035 0.000 2.411 257 S HA 0.689 5.166 4.470 0.010 0.000 0.294 257 S C 0.044 174.660 174.600 0.027 0.000 1.115 257 S CA -0.344 57.877 58.200 0.034 0.000 1.071 257 S CB 0.196 63.442 63.200 0.076 0.000 0.967 257 S HN 0.886 nan 8.310 nan 0.000 0.488 258 A N 4.965 127.831 122.820 0.077 0.000 2.838 258 A HA 0.359 4.685 4.320 0.010 0.000 0.337 258 A C -0.079 177.533 177.584 0.046 0.000 1.383 258 A CA -0.812 51.243 52.037 0.029 0.000 0.985 258 A CB -0.030 18.976 19.000 0.009 0.000 1.157 258 A HN 0.833 nan 8.150 nan 0.000 0.497 259 D N 1.840 122.143 120.400 -0.161 0.000 2.500 259 D HA 0.336 4.982 4.640 0.010 0.000 0.219 259 D C -0.091 176.108 176.300 -0.168 0.000 1.137 259 D CA -0.210 53.571 54.000 -0.366 0.000 0.946 259 D CB 0.611 40.911 40.800 -0.834 0.000 1.022 259 D HN 0.294 nan 8.370 nan 0.000 0.518 260 V N -0.530 119.339 119.914 -0.075 0.000 2.960 260 V HA 0.597 4.723 4.120 0.010 0.000 0.315 260 V C 1.032 177.115 176.094 -0.019 0.000 1.087 260 V CA -0.466 61.808 62.300 -0.043 0.000 0.982 260 V CB 1.518 33.325 31.823 -0.026 0.000 1.039 260 V HN 0.333 nan 8.190 nan 0.000 0.437 261 S N 2.355 118.049 115.700 -0.011 0.000 2.517 261 S HA 0.383 4.859 4.470 0.010 0.000 0.214 261 S C 0.326 174.940 174.600 0.023 0.000 0.991 261 S CA -0.038 58.166 58.200 0.007 0.000 0.906 261 S CB -0.495 62.707 63.200 0.002 0.000 0.789 261 S HN 0.646 nan 8.310 nan 0.000 0.513 262 L N 1.141 122.373 121.223 0.015 0.000 2.329 262 L HA 0.668 5.014 4.340 0.010 0.000 0.279 262 L C 1.340 178.219 176.870 0.015 0.000 1.014 262 L CA -0.528 54.323 54.840 0.017 0.000 0.814 262 L CB 1.579 43.643 42.059 0.008 0.000 1.257 262 L HN 0.132 nan 8.230 nan 0.000 0.424 263 A N 2.312 125.141 122.820 0.015 0.000 1.908 263 A HA -0.213 4.113 4.320 0.010 0.000 0.218 263 A C 2.239 179.820 177.584 -0.006 0.000 1.181 263 A CA 1.719 53.756 52.037 -0.000 0.000 0.627 263 A CB -0.359 18.628 19.000 -0.021 0.000 0.818 263 A HN 0.839 nan 8.150 nan 0.000 0.445 264 R N 0.291 120.788 120.500 -0.004 0.000 2.091 264 R HA -0.147 4.199 4.340 0.010 0.000 0.238 264 R C 1.926 178.225 176.300 -0.001 0.000 1.136 264 R CA 2.199 58.297 56.100 -0.003 0.000 0.959 264 R CB -0.596 29.702 30.300 -0.003 0.000 0.856 264 R HN 0.741 nan 8.270 nan 0.000 0.437 265 E N -0.424 119.775 120.200 -0.002 0.000 2.047 265 E HA -0.188 4.168 4.350 0.010 0.000 0.191 265 E C 1.838 178.435 176.600 -0.005 0.000 0.987 265 E CA 1.252 57.649 56.400 -0.005 0.000 0.799 265 E CB -0.297 29.398 29.700 -0.008 0.000 0.752 265 E HN 0.151 nan 8.360 nan 0.000 0.449 266 L N 1.142 122.365 121.223 -0.001 0.000 2.013 266 L HA -0.206 4.141 4.340 0.010 0.000 0.212 266 L C 2.015 178.892 176.870 0.011 0.000 1.073 266 L CA 1.714 56.556 54.840 0.003 0.000 0.753 266 L CB -0.439 41.625 42.059 0.009 0.000 0.890 266 L HN 0.139 nan 8.230 nan 0.000 0.432 267 L N -1.290 119.941 121.223 0.014 0.000 2.093 267 L HA -0.197 4.149 4.340 0.010 0.000 0.208 267 L C 2.632 179.523 176.870 0.035 0.000 1.085 267 L CA 1.173 56.033 54.840 0.033 0.000 0.755 267 L CB -0.523 41.548 42.059 0.020 0.000 0.904 267 L HN 0.402 nan 8.230 nan 0.000 0.435 268 Q N -0.037 119.773 119.800 0.016 0.000 2.016 268 Q HA -0.190 4.156 4.340 0.010 0.000 0.200 268 Q C 2.400 178.398 176.000 -0.004 0.000 0.978 268 Q CA 1.344 57.153 55.803 0.011 0.000 0.833 268 Q CB -0.178 28.561 28.738 0.002 0.000 0.895 268 Q HN 0.470 nan 8.270 nan 0.000 0.427 269 L N 0.211 121.423 121.223 -0.018 0.000 2.042 269 L HA -0.231 4.115 4.340 0.010 0.000 0.210 269 L C 2.503 179.328 176.870 -0.076 0.000 1.076 269 L CA 1.131 55.943 54.840 -0.047 0.000 0.749 269 L CB -0.565 41.463 42.059 -0.052 0.000 0.893 269 L HN 0.242 nan 8.230 nan 0.000 0.432 270 A N -0.471 122.322 122.820 -0.046 0.000 1.930 270 A HA -0.270 4.056 4.320 0.010 0.000 0.217 270 A C 1.969 179.563 177.584 0.016 0.000 1.175 270 A CA 2.036 54.041 52.037 -0.053 0.000 0.627 270 A CB -0.566 18.494 19.000 0.101 0.000 0.815 270 A HN 0.433 nan 8.150 nan 0.000 0.443 271 D N -0.191 120.253 120.400 0.075 0.000 2.097 271 D HA -0.013 4.633 4.640 0.010 0.000 0.197 271 D C 2.053 178.287 176.300 -0.110 0.000 0.984 271 D CA 1.703 55.766 54.000 0.105 0.000 0.826 271 D CB -0.235 40.659 40.800 0.156 0.000 0.973 271 D HN 0.305 nan 8.370 nan 0.000 0.460 272 A N -0.552 122.221 122.820 -0.078 0.000 1.968 272 A HA -0.003 4.323 4.320 0.010 0.000 0.217 272 A C 1.884 179.380 177.584 -0.146 0.000 1.169 272 A CA 0.856 52.839 52.037 -0.091 0.000 0.638 272 A CB -0.283 18.688 19.000 -0.049 0.000 0.812 272 A HN 0.314 nan 8.150 nan 0.000 0.446 273 L N -0.868 120.249 121.223 -0.176 0.000 2.616 273 L HA 0.238 4.584 4.340 0.010 0.000 0.229 273 L C 2.381 179.103 176.870 -0.248 0.000 1.110 273 L CA 0.825 55.558 54.840 -0.179 0.000 0.884 273 L CB -0.628 41.339 42.059 -0.155 0.000 1.115 273 L HN 0.337 nan 8.230 nan 0.000 0.481 274 G N 1.103 109.691 108.800 -0.354 0.000 2.476 274 G HA2 -0.239 3.727 3.960 0.010 0.000 0.218 274 G HA3 -0.239 3.727 3.960 0.010 0.000 0.218 274 G C -0.563 174.277 174.900 -0.100 0.000 1.164 274 G CA 0.813 45.741 45.100 -0.287 0.000 0.768 274 G HN 0.293 nan 8.290 nan 0.000 0.560 275 P HA -0.028 nan 4.420 nan 0.000 0.218 275 P C 1.852 179.131 177.300 -0.034 0.000 1.146 275 P CA 1.501 64.585 63.100 -0.026 0.000 0.813 275 P CB 0.037 31.715 31.700 -0.036 0.000 0.778 276 S N -1.054 114.604 115.700 -0.071 0.000 2.548 276 S HA 0.150 4.626 4.470 0.010 0.000 0.215 276 S C 1.019 175.585 174.600 -0.057 0.000 0.976 276 S CA -0.132 58.032 58.200 -0.060 0.000 0.908 276 S CB -0.482 62.686 63.200 -0.052 0.000 0.781 276 S HN 0.189 nan 8.310 nan 0.000 0.519 277 I N -1.590 118.940 120.570 -0.067 0.000 2.740 277 I HA 0.472 4.648 4.170 0.010 0.000 0.303 277 I C 0.999 177.117 176.117 0.002 0.000 1.044 277 I CA -1.254 60.006 61.300 -0.066 0.000 1.064 277 I CB 1.639 39.536 38.000 -0.170 0.000 1.249 277 I HN 0.104 nan 8.210 nan 0.000 0.433 278 C N 2.719 122.026 119.300 0.010 0.000 2.634 278 C HA 0.516 4.982 4.460 0.010 0.000 0.268 278 C C 0.481 175.546 174.990 0.125 0.000 1.322 278 C CA -0.233 58.815 59.018 0.051 0.000 1.737 278 C CB -0.571 27.156 27.740 -0.021 0.000 1.976 278 C HN 0.871 nan 8.230 nan 0.000 0.547 279 M N 0.345 119.996 119.600 0.085 0.000 2.562 279 M HA 0.582 5.068 4.480 0.010 0.000 0.281 279 M C -2.520 173.788 176.300 0.013 0.000 1.195 279 M CA -0.591 54.791 55.300 0.137 0.000 0.888 279 M CB 1.989 34.665 32.600 0.126 0.000 1.731 279 M HN 0.161 nan 8.290 nan 0.000 0.493 280 L N 3.569 124.836 121.223 0.073 0.000 2.376 280 L HA 0.623 4.969 4.340 0.010 0.000 0.275 280 L C -1.308 175.604 176.870 0.071 0.000 0.987 280 L CA -0.192 54.623 54.840 -0.041 0.000 0.828 280 L CB 1.663 43.618 42.059 -0.173 0.000 1.249 280 L HN 0.706 nan 8.230 nan 0.000 0.409 281 K N 3.268 123.658 120.400 -0.016 0.000 2.264 281 K HA 0.521 4.848 4.320 0.010 0.000 0.277 281 K C -0.351 176.156 176.600 -0.156 0.000 1.067 281 K CA -0.161 56.024 56.287 -0.169 0.000 0.900 281 K CB 0.674 33.007 32.500 -0.279 0.000 1.124 281 K HN 0.757 nan 8.250 nan 0.000 0.469 282 T N 1.101 115.568 114.554 -0.145 0.000 2.899 282 T HA 0.307 4.663 4.350 0.010 0.000 0.284 282 T C -0.084 174.432 174.700 -0.308 0.000 1.004 282 T CA -0.649 61.415 62.100 -0.061 0.000 1.043 282 T CB 0.706 69.637 68.868 0.105 0.000 1.013 282 T HN 0.639 nan 8.240 nan 0.000 0.518 283 H N 1.749 120.781 119.070 -0.064 0.000 2.439 283 H HA 0.260 4.822 4.556 0.010 0.000 0.228 283 H C 1.311 176.560 175.328 -0.132 0.000 1.423 283 H CA -0.333 55.649 56.048 -0.110 0.000 1.386 283 H CB 0.867 30.567 29.762 -0.104 0.000 1.641 283 H HN 0.602 nan 8.280 nan 0.000 0.508 284 V N -1.831 118.010 119.914 -0.122 0.000 2.594 284 V HA -0.185 3.942 4.120 0.010 0.000 0.253 284 V C 1.543 177.340 176.094 -0.495 0.000 1.069 284 V CA 1.502 63.616 62.300 -0.310 0.000 1.082 284 V CB 0.045 31.570 31.823 -0.498 0.000 0.680 284 V HN 0.347 nan 8.190 nan 0.000 0.469 285 D N 1.429 121.566 120.400 -0.439 0.000 2.309 285 D HA -0.070 4.576 4.640 0.010 0.000 0.212 285 D C 1.776 178.051 176.300 -0.042 0.000 0.968 285 D CA 2.080 55.931 54.000 -0.247 0.000 0.882 285 D CB 0.003 40.708 40.800 -0.158 0.000 0.918 285 D HN 0.819 nan 8.370 nan 0.000 0.503 286 I N -2.889 117.668 120.570 -0.022 0.000 4.082 286 I HA 0.171 4.347 4.170 0.010 0.000 0.337 286 I C 0.164 176.307 176.117 0.044 0.000 1.352 286 I CA -0.287 61.023 61.300 0.016 0.000 1.097 286 I CB 0.283 38.276 38.000 -0.011 0.000 1.048 286 I HN -0.271 nan 8.210 nan 0.000 0.393 287 L N 2.835 124.102 121.223 0.073 0.000 2.385 287 L HA 0.222 4.568 4.340 0.010 0.000 0.281 287 L C 0.755 177.718 176.870 0.155 0.000 1.106 287 L CA -0.040 54.871 54.840 0.118 0.000 0.856 287 L CB 0.444 42.612 42.059 0.182 0.000 1.186 287 L HN 0.285 nan 8.230 nan 0.000 0.453 288 N N 1.933 120.696 118.700 0.105 0.000 2.381 288 N HA -0.110 4.636 4.740 0.010 0.000 0.182 288 N C 0.385 175.965 175.510 0.117 0.000 1.025 288 N CA 0.821 53.931 53.050 0.100 0.000 0.888 288 N CB 0.037 38.560 38.487 0.061 0.000 0.965 288 N HN 0.623 nan 8.380 nan 0.000 0.438 289 D N -0.929 119.542 120.400 0.119 0.000 2.891 289 D HA 0.021 4.667 4.640 0.010 0.000 0.312 289 D C -0.289 176.083 176.300 0.120 0.000 1.354 289 D CA -0.777 53.282 54.000 0.099 0.000 0.838 289 D CB -1.208 39.618 40.800 0.043 0.000 1.117 289 D HN 0.009 nan 8.370 nan 0.000 0.473 290 F N 2.560 122.555 119.950 0.075 0.000 2.607 290 F HA 0.337 4.871 4.527 0.011 0.000 0.374 290 F C 0.347 176.181 175.800 0.056 0.000 1.104 290 F CA 0.495 58.550 58.000 0.092 0.000 1.296 290 F CB 0.722 39.879 39.000 0.262 0.000 1.085 290 F HN 0.131 nan 8.300 nan 0.000 0.584 291 T N 3.680 117.684 114.554 -0.917 0.000 2.843 291 T HA 0.348 4.705 4.350 0.010 0.000 0.302 291 T C 0.490 174.534 174.700 -1.093 0.000 1.232 291 T CA -0.979 60.640 62.100 -0.802 0.000 1.009 291 T CB 1.136 69.816 68.868 -0.314 0.000 1.254 291 T HN 0.656 nan 8.240 nan 0.000 0.504 292 L N 0.392 121.288 121.223 -0.546 0.000 2.275 292 L HA 0.041 4.387 4.340 0.010 0.000 0.215 292 L C 2.278 179.005 176.870 -0.239 0.000 1.119 292 L CA 1.443 56.107 54.840 -0.293 0.000 0.790 292 L CB -0.466 41.591 42.059 -0.004 0.000 0.919 292 L HN 0.828 nan 8.230 nan 0.000 0.443 293 D N -0.252 120.014 120.400 -0.223 0.000 2.144 293 D HA -0.150 4.497 4.640 0.010 0.000 0.200 293 D C 2.160 178.349 176.300 -0.185 0.000 0.978 293 D CA 0.831 54.737 54.000 -0.156 0.000 0.833 293 D CB 0.238 40.967 40.800 -0.118 0.000 0.961 293 D HN -0.009 nan 8.370 nan 0.000 0.470 294 V N 0.513 120.264 119.914 -0.271 0.000 2.332 294 V HA -0.268 3.858 4.120 0.010 0.000 0.248 294 V C 2.426 178.371 176.094 -0.248 0.000 1.055 294 V CA 1.312 63.464 62.300 -0.246 0.000 1.038 294 V CB -0.424 31.223 31.823 -0.294 0.000 0.651 294 V HN 0.355 nan 8.190 nan 0.000 0.450 295 M N -0.367 119.017 119.600 -0.359 0.000 2.175 295 M HA -0.152 4.334 4.480 0.010 0.000 0.264 295 M C 2.172 178.388 176.300 -0.140 0.000 1.063 295 M CA 1.668 56.759 55.300 -0.348 0.000 1.119 295 M CB -1.200 31.063 32.600 -0.561 0.000 1.377 295 M HN 0.357 nan 8.290 nan 0.000 0.415 296 K N 0.298 120.636 120.400 -0.103 0.000 2.032 296 K HA -0.246 4.081 4.320 0.010 0.000 0.209 296 K C 1.966 178.543 176.600 -0.038 0.000 1.048 296 K CA 1.874 58.138 56.287 -0.038 0.000 0.927 296 K CB -0.014 32.466 32.500 -0.034 0.000 0.712 296 K HN 0.082 nan 8.250 nan 0.000 0.441 297 E N 1.028 121.194 120.200 -0.057 0.000 2.051 297 E HA -0.188 4.168 4.350 0.010 0.000 0.192 297 E C 1.920 178.510 176.600 -0.016 0.000 0.991 297 E CA 1.035 57.412 56.400 -0.038 0.000 0.799 297 E CB -0.441 29.233 29.700 -0.044 0.000 0.748 297 E HN 0.286 nan 8.360 nan 0.000 0.449 298 L N 0.403 121.613 121.223 -0.023 0.000 2.043 298 L HA -0.145 4.201 4.340 0.010 0.000 0.212 298 L C 2.278 179.168 176.870 0.034 0.000 1.075 298 L CA 1.734 56.593 54.840 0.032 0.000 0.752 298 L CB -0.525 41.538 42.059 0.007 0.000 0.891 298 L HN 0.291 nan 8.230 nan 0.000 0.432 299 I N -1.014 119.562 120.570 0.011 0.000 2.286 299 I HA -0.312 3.864 4.170 0.010 0.000 0.248 299 I C 2.460 178.541 176.117 -0.060 0.000 1.115 299 I CA 1.598 62.898 61.300 -0.001 0.000 1.392 299 I CB -0.606 37.421 38.000 0.046 0.000 1.065 299 I HN 0.516 nan 8.210 nan 0.000 0.418 300 T N -0.306 114.221 114.554 -0.046 0.000 2.684 300 T HA -0.202 4.155 4.350 0.010 0.000 0.267 300 T C 1.906 176.545 174.700 -0.101 0.000 1.036 300 T CA 1.187 63.248 62.100 -0.065 0.000 1.148 300 T CB -0.834 68.008 68.868 -0.044 0.000 0.863 300 T HN 0.267 nan 8.240 nan 0.000 0.436 301 L N 1.151 122.342 121.223 -0.055 0.000 2.042 301 L HA -0.041 4.305 4.340 0.010 0.000 0.210 301 L C 3.392 180.125 176.870 -0.228 0.000 1.076 301 L CA 1.371 56.210 54.840 -0.002 0.000 0.749 301 L CB -0.870 41.325 42.059 0.226 0.000 0.893 301 L HN 0.441 nan 8.230 nan 0.000 0.432 302 A N 0.117 122.642 122.820 -0.491 0.000 1.883 302 A HA -0.253 4.073 4.320 0.010 0.000 0.217 302 A C 2.314 179.512 177.584 -0.643 0.000 1.186 302 A CA 1.965 53.312 52.037 -1.150 0.000 0.624 302 A CB -0.385 18.238 19.000 -0.629 0.000 0.822 302 A HN 0.348 nan 8.150 nan 0.000 0.444 303 K N -1.153 119.051 120.400 -0.327 0.000 2.097 303 K HA -0.108 4.218 4.320 0.010 0.000 0.205 303 K C 2.190 178.677 176.600 -0.189 0.000 1.050 303 K CA 1.135 57.300 56.287 -0.203 0.000 0.938 303 K CB -0.517 31.907 32.500 -0.127 0.000 0.718 303 K HN 0.602 nan 8.250 nan 0.000 0.442 304 C N 1.047 120.212 119.300 -0.225 0.000 2.436 304 C HA -0.103 4.363 4.460 0.010 0.000 0.277 304 C C 2.438 177.272 174.990 -0.259 0.000 1.241 304 C CA 0.780 59.641 59.018 -0.263 0.000 1.721 304 C CB -0.842 26.678 27.740 -0.366 0.000 2.043 304 C HN 0.448 nan 8.230 nan 0.000 0.472 305 H N 0.283 119.320 119.070 -0.055 0.000 2.551 305 H HA 0.157 4.719 4.556 0.010 0.000 0.266 305 H C 0.261 175.617 175.328 0.047 0.000 0.964 305 H CA 0.957 57.038 56.048 0.055 0.000 1.180 305 H CB -0.367 29.546 29.762 0.252 0.000 1.408 305 H HN 0.664 nan 8.280 nan 0.000 0.563 306 E N 0.135 120.334 120.200 -0.002 0.000 3.117 306 E HA -0.192 4.164 4.350 0.010 0.000 0.156 306 E C -1.094 175.564 176.600 0.098 0.000 1.699 306 E CA 0.357 56.744 56.400 -0.021 0.000 0.728 306 E CB -1.845 27.866 29.700 0.018 0.000 1.091 306 E HN 0.361 nan 8.360 nan 0.000 0.369 307 F N -1.057 118.929 119.950 0.060 0.000 2.631 307 F HA 0.690 5.223 4.527 0.010 0.000 0.308 307 F C -0.718 175.117 175.800 0.059 0.000 1.097 307 F CA -1.528 56.501 58.000 0.048 0.000 0.952 307 F CB 1.024 40.055 39.000 0.052 0.000 1.307 307 F HN -0.029 nan 8.300 nan 0.000 0.450 308 L N 2.556 123.959 121.223 0.299 0.000 2.439 308 L HA 0.537 4.883 4.340 0.010 0.000 0.259 308 L C -0.349 176.740 176.870 0.365 0.000 1.129 308 L CA -0.985 53.987 54.840 0.221 0.000 0.803 308 L CB 1.585 43.721 42.059 0.128 0.000 1.161 308 L HN 0.625 nan 8.230 nan 0.000 0.462 309 I N 1.650 122.403 120.570 0.305 0.000 2.362 309 I HA 0.241 4.417 4.170 0.010 0.000 0.289 309 I C -0.948 175.385 176.117 0.361 0.000 0.994 309 I CA -0.282 61.241 61.300 0.372 0.000 1.158 309 I CB 1.681 39.931 38.000 0.416 0.000 1.315 309 I HN 0.292 nan 8.210 nan 0.000 0.451 310 F N 7.162 127.195 119.950 0.138 0.000 2.434 310 F HA 0.467 4.999 4.527 0.009 0.000 0.355 310 F C -0.093 175.731 175.800 0.040 0.000 1.115 310 F CA -1.422 56.608 58.000 0.050 0.000 1.010 310 F CB 1.013 40.016 39.000 0.005 0.000 1.234 310 F HN 0.408 nan 8.300 nan 0.000 0.439 311 E N 3.575 123.906 120.200 0.218 0.000 2.313 311 E HA 0.144 4.500 4.350 0.010 0.000 0.276 311 E C 0.414 176.822 176.600 -0.320 0.000 1.031 311 E CA 0.189 56.573 56.400 -0.026 0.000 0.857 311 E CB 1.017 30.746 29.700 0.048 0.000 1.040 311 E HN 0.658 nan 8.360 nan 0.000 0.408 312 N N 2.857 121.244 118.700 -0.522 0.000 2.354 312 N HA -0.114 4.632 4.740 0.010 0.000 0.179 312 N C -0.008 175.282 175.510 -0.366 0.000 1.021 312 N CA 0.219 52.908 53.050 -0.601 0.000 0.887 312 N CB 0.012 38.003 38.487 -0.826 0.000 0.974 312 N HN 0.406 nan 8.380 nan 0.000 0.437 313 R N 1.544 121.834 120.500 -0.349 0.000 2.504 313 R HA -0.094 4.252 4.340 0.010 0.000 0.302 313 R C -0.740 175.246 176.300 -0.523 0.000 0.893 313 R CA 0.470 56.293 56.100 -0.461 0.000 1.138 313 R CB 0.097 30.015 30.300 -0.636 0.000 0.880 313 R HN -0.043 nan 8.270 nan 0.000 0.415 314 K N 6.364 126.537 120.400 -0.378 0.000 2.171 314 K HA 0.070 4.396 4.320 0.010 0.000 0.274 314 K C -0.645 175.815 176.600 -0.234 0.000 1.110 314 K CA -0.007 56.133 56.287 -0.245 0.000 0.952 314 K CB -0.033 32.430 32.500 -0.063 0.000 1.309 314 K HN 0.386 nan 8.250 nan 0.000 0.414 315 F N 1.222 121.137 119.950 -0.058 0.000 2.504 315 F HA 0.119 4.651 4.527 0.009 0.000 0.369 315 F C 1.129 176.946 175.800 0.029 0.000 1.082 315 F CA -0.020 57.961 58.000 -0.031 0.000 1.216 315 F CB 0.740 39.683 39.000 -0.096 0.000 1.108 315 F HN 0.516 nan 8.300 nan 0.000 0.554 316 A N 2.547 125.491 122.820 0.206 0.000 3.019 316 A HA 0.269 4.595 4.320 0.010 0.000 0.202 316 A C -0.699 176.959 177.584 0.124 0.000 0.924 316 A CA -0.457 51.688 52.037 0.181 0.000 1.156 316 A CB -0.267 18.868 19.000 0.225 0.000 1.265 316 A HN 0.569 nan 8.150 nan 0.000 0.526 317 D N 0.069 120.541 120.400 0.121 0.000 2.553 317 D HA 0.521 5.167 4.640 0.010 0.000 0.249 317 D C 0.565 176.905 176.300 0.066 0.000 1.062 317 D CA -0.378 53.674 54.000 0.087 0.000 1.085 317 D CB 1.694 42.552 40.800 0.096 0.000 1.350 317 D HN 0.497 nan 8.370 nan 0.000 0.575 318 I N -1.498 119.101 120.570 0.049 0.000 2.993 318 I HA 0.259 4.436 4.170 0.010 0.000 0.286 318 I C 1.426 177.560 176.117 0.028 0.000 1.215 318 I CA -0.215 61.105 61.300 0.032 0.000 1.393 318 I CB 0.479 38.494 38.000 0.026 0.000 1.371 318 I HN 0.389 nan 8.210 nan 0.000 0.602 319 G N 3.127 111.934 108.800 0.012 0.000 2.440 319 G HA2 -0.325 3.641 3.960 0.010 0.000 0.218 319 G HA3 -0.325 3.641 3.960 0.010 0.000 0.218 319 G C 1.344 176.246 174.900 0.003 0.000 1.154 319 G CA 1.084 46.183 45.100 -0.002 0.000 0.767 319 G HN 0.940 nan 8.290 nan 0.000 0.552 320 N N 0.049 118.754 118.700 0.008 0.000 2.149 320 N HA -0.129 4.618 4.740 0.010 0.000 0.188 320 N C 2.062 177.584 175.510 0.021 0.000 1.019 320 N CA 1.835 54.890 53.050 0.009 0.000 0.857 320 N CB -0.066 38.427 38.487 0.010 0.000 0.997 320 N HN 0.289 nan 8.380 nan 0.000 0.426 321 T N 0.798 115.373 114.554 0.035 0.000 2.851 321 T HA -0.054 4.302 4.350 0.010 0.000 0.262 321 T C 2.082 176.831 174.700 0.082 0.000 1.043 321 T CA 1.218 63.351 62.100 0.056 0.000 1.140 321 T CB -0.337 68.567 68.868 0.061 0.000 0.872 321 T HN 0.305 nan 8.240 nan 0.000 0.446 322 V N 0.620 120.583 119.914 0.081 0.000 2.594 322 V HA -0.098 4.028 4.120 0.010 0.000 0.253 322 V C 2.273 178.399 176.094 0.054 0.000 1.069 322 V CA 1.500 63.864 62.300 0.107 0.000 1.082 322 V CB -0.801 31.058 31.823 0.059 0.000 0.680 322 V HN 0.306 nan 8.190 nan 0.000 0.469 323 K N 0.663 121.080 120.400 0.028 0.000 2.009 323 K HA -0.199 4.127 4.320 0.010 0.000 0.210 323 K C 2.356 178.977 176.600 0.036 0.000 1.049 323 K CA 2.187 58.484 56.287 0.016 0.000 0.929 323 K CB -0.185 32.308 32.500 -0.012 0.000 0.714 323 K HN 0.548 nan 8.250 nan 0.000 0.440 324 K N 0.329 120.759 120.400 0.049 0.000 2.097 324 K HA -0.164 4.162 4.320 0.010 0.000 0.205 324 K C 2.243 178.912 176.600 0.115 0.000 1.050 324 K CA 1.412 57.734 56.287 0.059 0.000 0.938 324 K CB -0.038 32.493 32.500 0.052 0.000 0.718 324 K HN 0.241 nan 8.250 nan 0.000 0.442 325 Q N -0.437 119.471 119.800 0.181 0.000 2.124 325 Q HA -0.199 4.148 4.340 0.010 0.000 0.202 325 Q C 1.867 178.123 176.000 0.427 0.000 0.977 325 Q CA 1.410 57.399 55.803 0.310 0.000 0.850 325 Q CB -0.141 28.850 28.738 0.421 0.000 0.901 325 Q HN 0.332 nan 8.270 nan 0.000 0.429 326 Y N 0.979 121.322 120.300 0.071 0.000 2.286 326 Y HA -0.063 4.494 4.550 0.012 0.000 0.293 326 Y C 1.880 177.751 175.900 -0.048 0.000 1.124 326 Y CA 1.295 59.319 58.100 -0.127 0.000 1.178 326 Y CB 0.097 38.256 38.460 -0.501 0.000 1.010 326 Y HN 0.061 nan 8.280 nan 0.000 0.536 327 E N -0.507 119.665 120.200 -0.047 0.000 2.216 327 E HA 0.153 4.510 4.350 0.010 0.000 0.192 327 E C 1.196 177.787 176.600 -0.016 0.000 0.973 327 E CA 0.480 56.794 56.400 -0.144 0.000 0.851 327 E CB -0.047 29.563 29.700 -0.151 0.000 0.804 327 E HN 0.429 nan 8.360 nan 0.000 0.477 328 G N -0.567 108.265 108.800 0.053 0.000 2.857 328 G HA2 0.514 4.480 3.960 0.010 0.000 0.217 328 G HA3 0.514 4.480 3.960 0.010 0.000 0.217 328 G C 0.235 175.191 174.900 0.094 0.000 1.357 328 G CA -0.152 44.986 45.100 0.062 0.000 1.033 328 G HN 0.441 nan 8.290 nan 0.000 0.571 329 G N -1.390 107.444 108.800 0.057 0.000 2.698 329 G HA2 -0.164 3.803 3.960 0.010 0.000 0.233 329 G HA3 -0.164 3.803 3.960 0.010 0.000 0.233 329 G C 0.764 175.660 174.900 -0.005 0.000 1.352 329 G CA -0.011 45.101 45.100 0.020 0.000 0.879 329 G HN 0.709 nan 8.290 nan 0.000 0.567 330 I N -0.158 120.323 120.570 -0.149 0.000 2.394 330 I HA 0.022 4.198 4.170 0.010 0.000 0.251 330 I C 2.631 178.725 176.117 -0.039 0.000 1.136 330 I CA 1.582 62.778 61.300 -0.173 0.000 1.425 330 I CB -1.053 36.705 38.000 -0.404 0.000 1.079 330 I HN 0.415 nan 8.210 nan 0.000 0.425 331 F N 1.384 121.377 119.950 0.072 0.000 2.335 331 F HA 0.052 4.585 4.527 0.010 0.000 0.296 331 F C 1.209 177.269 175.800 0.433 0.000 1.091 331 F CA -0.141 57.901 58.000 0.070 0.000 1.399 331 F CB -0.607 38.332 39.000 -0.100 0.000 1.067 331 F HN -0.003 nan 8.300 nan 0.000 0.520 332 K N 0.722 121.366 120.400 0.406 0.000 3.490 332 K HA -0.251 4.075 4.320 0.010 0.000 0.273 332 K C 0.965 177.646 176.600 0.134 0.000 0.916 332 K CA 0.205 56.649 56.287 0.262 0.000 0.718 332 K CB -1.943 30.707 32.500 0.250 0.000 1.477 332 K HN 0.373 nan 8.250 nan 0.000 0.452 333 I N 0.326 120.920 120.570 0.040 0.000 2.194 333 I HA -0.361 3.815 4.170 0.010 0.000 0.246 333 I C 2.523 178.239 176.117 -0.670 0.000 1.093 333 I CA 1.915 62.925 61.300 -0.483 0.000 1.355 333 I CB -0.269 37.711 38.000 -0.034 0.000 1.046 333 I HN 0.610 nan 8.210 nan 0.000 0.413 334 A N -0.325 122.260 122.820 -0.392 0.000 2.070 334 A HA -0.154 4.172 4.320 0.010 0.000 0.220 334 A C 2.359 179.759 177.584 -0.306 0.000 1.159 334 A CA 1.825 53.550 52.037 -0.520 0.000 0.656 334 A CB -0.531 17.842 19.000 -1.045 0.000 0.800 334 A HN 0.414 nan 8.150 nan 0.000 0.453 335 S N -1.225 114.344 115.700 -0.218 0.000 2.515 335 S HA -0.048 4.428 4.470 0.010 0.000 0.231 335 S C 1.202 175.891 174.600 0.148 0.000 0.987 335 S CA 0.913 59.112 58.200 -0.002 0.000 0.936 335 S CB -0.369 62.913 63.200 0.136 0.000 0.766 335 S HN 1.023 nan 8.310 nan 0.000 0.528 336 W N -0.777 120.594 121.300 0.118 0.000 2.396 336 W HA 0.558 5.224 4.660 0.011 0.000 0.216 336 W C -0.127 176.479 176.519 0.145 0.000 0.949 336 W CA -0.258 57.163 57.345 0.128 0.000 1.168 336 W CB -0.065 29.484 29.460 0.147 0.000 0.829 336 W HN 0.091 nan 8.180 nan 0.000 0.663 337 A N 2.964 125.673 122.820 -0.185 0.000 2.302 337 A HA 0.252 4.578 4.320 0.010 0.000 0.295 337 A C 1.016 178.647 177.584 0.078 0.000 1.235 337 A CA 0.021 52.044 52.037 -0.023 0.000 0.876 337 A CB 0.389 19.219 19.000 -0.283 0.000 1.133 337 A HN 0.152 nan 8.150 nan 0.000 0.533 338 D N 1.764 122.247 120.400 0.139 0.000 2.117 338 D HA -0.070 4.576 4.640 0.010 0.000 0.197 338 D C 0.299 176.617 176.300 0.031 0.000 0.987 338 D CA 1.527 55.583 54.000 0.094 0.000 0.829 338 D CB 0.102 40.955 40.800 0.089 0.000 0.961 338 D HN 0.525 nan 8.370 nan 0.000 0.460 339 L N 0.494 121.732 121.223 0.026 0.000 2.362 339 L HA 0.398 4.744 4.340 0.010 0.000 0.271 339 L C -0.204 176.695 176.870 0.047 0.000 1.002 339 L CA -0.933 53.841 54.840 -0.110 0.000 0.818 339 L CB 2.558 44.407 42.059 -0.350 0.000 1.298 339 L HN -0.216 nan 8.230 nan 0.000 0.420 340 V N -0.856 119.015 119.914 -0.072 0.000 3.074 340 V HA 0.643 4.769 4.120 0.010 0.000 0.314 340 V C -0.906 175.207 176.094 0.031 0.000 1.117 340 V CA -0.816 61.530 62.300 0.077 0.000 1.014 340 V CB 1.918 33.677 31.823 -0.106 0.000 1.057 340 V HN 0.931 nan 8.190 nan 0.000 0.438 341 N N 1.150 119.981 118.700 0.217 0.000 2.319 341 N HA 0.832 5.578 4.740 0.010 0.000 0.305 341 N C -0.690 174.855 175.510 0.058 0.000 1.103 341 N CA -0.602 52.502 53.050 0.090 0.000 0.815 341 N CB 2.584 41.179 38.487 0.181 0.000 1.288 341 N HN 1.177 nan 8.380 nan 0.000 0.493 342 A N 1.086 123.889 122.820 -0.028 0.000 2.435 342 A HA 0.402 4.728 4.320 0.010 0.000 0.304 342 A C -1.090 176.470 177.584 -0.041 0.000 1.064 342 A CA -0.739 51.302 52.037 0.008 0.000 0.727 342 A CB 1.055 20.065 19.000 0.017 0.000 1.284 342 A HN 0.778 nan 8.150 nan 0.000 0.415 343 H N 1.292 120.417 119.070 0.093 0.000 2.582 343 H HA 0.247 4.810 4.556 0.010 0.000 0.345 343 H C 1.358 176.732 175.328 0.077 0.000 1.104 343 H CA 0.719 56.836 56.048 0.115 0.000 1.390 343 H CB 1.796 31.634 29.762 0.125 0.000 1.461 343 H HN 0.564 nan 8.280 nan 0.000 0.551 344 V N 1.263 121.299 119.914 0.203 0.000 3.623 344 V HA -0.039 4.088 4.120 0.010 0.000 0.271 344 V C 2.054 178.107 176.094 -0.067 0.000 1.248 344 V CA 0.487 62.783 62.300 -0.007 0.000 1.156 344 V CB -0.552 31.190 31.823 -0.135 0.000 0.870 344 V HN 0.468 nan 8.190 nan 0.000 0.453 345 V N 2.294 122.245 119.914 0.061 0.000 2.380 345 V HA -0.134 3.992 4.120 0.010 0.000 0.251 345 V C 0.520 176.634 176.094 0.032 0.000 1.063 345 V CA 3.005 65.352 62.300 0.078 0.000 1.055 345 V CB -1.111 30.828 31.823 0.194 0.000 0.657 345 V HN 0.638 nan 8.190 nan 0.000 0.455 346 P HA 0.242 nan 4.420 nan 0.000 0.237 346 P C 0.622 177.924 177.300 0.003 0.000 1.178 346 P CA 1.188 64.303 63.100 0.026 0.000 0.766 346 P CB -0.488 31.235 31.700 0.039 0.000 0.876 347 G N -0.126 108.663 108.800 -0.020 0.000 2.757 347 G HA2 -0.194 3.773 3.960 0.010 0.000 0.638 347 G HA3 -0.194 3.773 3.960 0.010 0.000 0.638 347 G C 0.942 175.825 174.900 -0.028 0.000 1.344 347 G CA -0.080 45.004 45.100 -0.027 0.000 0.855 347 G HN 0.201 nan 8.290 nan 0.000 0.537 348 S N -0.696 114.992 115.700 -0.019 0.000 2.469 348 S HA 0.102 4.578 4.470 0.010 0.000 0.238 348 S C 2.552 177.102 174.600 -0.083 0.000 0.998 348 S CA 1.671 59.843 58.200 -0.048 0.000 0.957 348 S CB -0.375 62.863 63.200 0.063 0.000 0.764 348 S HN 2.242 nan 8.310 nan 0.000 0.514 349 G N 1.276 110.056 108.800 -0.033 0.000 2.485 349 G HA2 -0.175 3.791 3.960 0.010 0.000 0.221 349 G HA3 -0.175 3.791 3.960 0.010 0.000 0.221 349 G C 1.383 176.256 174.900 -0.046 0.000 1.115 349 G CA 0.796 45.877 45.100 -0.031 0.000 0.751 349 G HN 0.496 nan 8.290 nan 0.000 0.567 350 V N 0.270 120.159 119.914 -0.042 0.000 2.343 350 V HA -0.156 3.970 4.120 0.010 0.000 0.247 350 V C 2.911 178.965 176.094 -0.066 0.000 1.051 350 V CA 2.028 64.311 62.300 -0.028 0.000 1.036 350 V CB -0.105 31.724 31.823 0.009 0.000 0.654 350 V HN 0.229 nan 8.190 nan 0.000 0.451 351 V N -0.305 119.534 119.914 -0.125 0.000 2.407 351 V HA -0.165 3.961 4.120 0.010 0.000 0.245 351 V C 2.415 178.414 176.094 -0.159 0.000 1.041 351 V CA 2.056 64.268 62.300 -0.146 0.000 1.040 351 V CB -0.686 30.943 31.823 -0.323 0.000 0.671 351 V HN 0.515 nan 8.190 nan 0.000 0.455 352 K N 0.628 120.917 120.400 -0.186 0.000 2.097 352 K HA -0.102 4.224 4.320 0.010 0.000 0.206 352 K C 2.233 178.771 176.600 -0.102 0.000 1.049 352 K CA 1.479 57.704 56.287 -0.103 0.000 0.933 352 K CB -0.595 31.884 32.500 -0.034 0.000 0.717 352 K HN 0.545 nan 8.250 nan 0.000 0.442 353 G N 1.454 110.202 108.800 -0.086 0.000 2.414 353 G HA2 -0.214 3.752 3.960 0.010 0.000 0.215 353 G HA3 -0.214 3.752 3.960 0.010 0.000 0.215 353 G C 1.491 176.330 174.900 -0.102 0.000 1.188 353 G CA 0.500 45.555 45.100 -0.075 0.000 0.783 353 G HN 0.076 nan 8.290 nan 0.000 0.537 354 L N -0.079 121.074 121.223 -0.116 0.000 2.042 354 L HA -0.167 4.179 4.340 0.010 0.000 0.210 354 L C 3.164 179.838 176.870 -0.327 0.000 1.076 354 L CA 1.308 56.083 54.840 -0.109 0.000 0.749 354 L CB -0.535 41.468 42.059 -0.094 0.000 0.893 354 L HN 0.282 nan 8.230 nan 0.000 0.432 355 Q N -0.118 119.316 119.800 -0.610 0.000 2.112 355 Q HA -0.272 4.074 4.340 0.010 0.000 0.206 355 Q C 2.107 177.799 176.000 -0.514 0.000 0.987 355 Q CA 1.813 57.057 55.803 -0.931 0.000 0.858 355 Q CB -0.172 28.300 28.738 -0.443 0.000 0.905 355 Q HN 0.576 nan 8.270 nan 0.000 0.420 356 E N -0.372 119.654 120.200 -0.291 0.000 2.118 356 E HA -0.177 4.179 4.350 0.010 0.000 0.195 356 E C 1.987 178.458 176.600 -0.215 0.000 0.992 356 E CA 1.482 57.763 56.400 -0.198 0.000 0.804 356 E CB 0.079 29.702 29.700 -0.129 0.000 0.741 356 E HN 0.199 nan 8.360 nan 0.000 0.458 357 V N 0.123 119.896 119.914 -0.234 0.000 2.599 357 V HA -0.021 4.105 4.120 0.010 0.000 0.245 357 V C 2.262 178.153 176.094 -0.339 0.000 1.046 357 V CA 1.540 63.667 62.300 -0.289 0.000 1.065 357 V CB -0.258 31.349 31.823 -0.360 0.000 0.703 357 V HN 0.327 nan 8.190 nan 0.000 0.464 358 G N -0.083 108.540 108.800 -0.296 0.000 2.403 358 G HA2 -0.133 3.833 3.960 0.010 0.000 0.216 358 G HA3 -0.133 3.833 3.960 0.010 0.000 0.216 358 G C 1.591 176.409 174.900 -0.138 0.000 1.154 358 G CA 0.645 45.674 45.100 -0.118 0.000 0.784 358 G HN 0.413 nan 8.290 nan 0.000 0.538 359 L N 0.841 121.888 121.223 -0.293 0.000 2.005 359 L HA -0.016 4.330 4.340 0.010 0.000 0.207 359 L C 0.179 176.926 176.870 -0.205 0.000 1.072 359 L CA 1.050 55.805 54.840 -0.140 0.000 0.744 359 L CB -1.059 40.916 42.059 -0.141 0.000 0.895 359 L HN 0.151 nan 8.230 nan 0.000 0.433 360 P HA -0.183 nan 4.420 nan 0.000 0.216 360 P C 1.552 178.459 177.300 -0.656 0.000 1.150 360 P CA 1.476 64.371 63.100 -0.340 0.000 0.843 360 P CB 0.043 31.605 31.700 -0.230 0.000 0.787 361 L N -2.793 118.149 121.223 -0.469 0.000 2.612 361 L HA 0.100 4.447 4.340 0.010 0.000 0.230 361 L C 0.009 176.741 176.870 -0.231 0.000 1.140 361 L CA 0.111 54.719 54.840 -0.387 0.000 0.896 361 L CB -1.215 40.723 42.059 -0.202 0.000 1.065 361 L HN 0.188 nan 8.230 nan 0.000 0.447 362 H N -1.819 117.288 119.070 0.063 0.000 2.903 362 H HA -0.114 4.448 4.556 0.010 0.000 0.285 362 H C 0.194 175.633 175.328 0.185 0.000 1.231 362 H CA -0.073 56.036 56.048 0.103 0.000 1.135 362 H CB -1.332 28.460 29.762 0.050 0.000 1.328 362 H HN 0.193 nan 8.280 nan 0.000 0.388 363 R N 0.675 121.350 120.500 0.291 0.000 2.607 363 R HA 0.762 5.109 4.340 0.010 0.000 0.261 363 R C 0.985 177.424 176.300 0.232 0.000 1.051 363 R CA -0.118 56.151 56.100 0.282 0.000 1.110 363 R CB 1.188 31.694 30.300 0.342 0.000 1.158 363 R HN 0.292 nan 8.270 nan 0.000 0.543 364 G N -1.025 107.707 108.800 -0.115 0.000 2.537 364 G HA2 0.514 4.480 3.960 0.010 0.000 0.308 364 G HA3 0.514 4.480 3.960 0.010 0.000 0.308 364 G C -1.303 173.128 174.900 -0.781 0.000 1.237 364 G CA -0.319 44.422 45.100 -0.599 0.000 0.968 364 G HN 0.561 nan 8.290 nan 0.000 0.481 365 C N 0.901 119.569 119.300 -1.053 0.000 2.626 365 C HA 0.794 5.260 4.460 0.010 0.000 0.310 365 C C -0.580 174.048 174.990 -0.603 0.000 1.191 365 C CA -0.746 57.748 59.018 -0.873 0.000 1.517 365 C CB 0.103 27.121 27.740 -1.203 0.000 2.102 365 C HN 0.626 nan 8.230 nan 0.000 0.479 366 L N 5.654 126.601 121.223 -0.460 0.000 2.329 366 L HA 0.584 4.930 4.340 0.010 0.000 0.279 366 L C -0.483 176.242 176.870 -0.241 0.000 1.014 366 L CA -0.507 54.105 54.840 -0.381 0.000 0.814 366 L CB 1.361 43.184 42.059 -0.394 0.000 1.257 366 L HN 0.511 nan 8.230 nan 0.000 0.424 367 L N 4.010 125.104 121.223 -0.215 0.000 2.307 367 L HA 0.460 4.807 4.340 0.010 0.000 0.282 367 L C -0.131 176.805 176.870 0.109 0.000 1.051 367 L CA -0.618 54.194 54.840 -0.048 0.000 0.804 367 L CB 1.899 43.944 42.059 -0.025 0.000 1.197 367 L HN 0.495 nan 8.230 nan 0.000 0.431 368 I N 2.895 123.528 120.570 0.105 0.000 2.329 368 I HA 0.061 4.237 4.170 0.010 0.000 0.295 368 I C 1.076 177.366 176.117 0.289 0.000 1.109 368 I CA 0.199 61.599 61.300 0.167 0.000 1.297 368 I CB 1.146 39.179 38.000 0.054 0.000 1.433 368 I HN 0.793 nan 8.210 nan 0.000 0.509 369 A N 5.702 128.683 122.820 0.268 0.000 1.997 369 A HA 0.196 4.522 4.320 0.010 0.000 0.212 369 A C 0.704 178.399 177.584 0.185 0.000 1.178 369 A CA 0.692 52.862 52.037 0.221 0.000 0.698 369 A CB 0.217 19.253 19.000 0.060 0.000 0.842 369 A HN 0.680 nan 8.150 nan 0.000 0.458 370 E N -1.416 118.866 120.200 0.138 0.000 2.413 370 E HA 0.624 4.980 4.350 0.010 0.000 0.277 370 E C -1.391 175.254 176.600 0.076 0.000 0.958 370 E CA -0.581 55.865 56.400 0.076 0.000 0.779 370 E CB 1.857 31.581 29.700 0.040 0.000 1.278 370 E HN 0.258 nan 8.360 nan 0.000 0.456 371 M N 0.627 120.247 119.600 0.033 0.000 2.716 371 M HA 0.257 4.743 4.480 0.010 0.000 0.307 371 M C 0.710 177.011 176.300 0.002 0.000 1.223 371 M CA -0.692 54.626 55.300 0.031 0.000 0.871 371 M CB 2.000 34.617 32.600 0.028 0.000 1.739 371 M HN 0.627 nan 8.290 nan 0.000 0.475 372 S N -1.076 114.621 115.700 -0.005 0.000 2.528 372 S HA 0.062 4.539 4.470 0.010 0.000 0.219 372 S C 0.584 175.142 174.600 -0.069 0.000 0.985 372 S CA -0.168 58.011 58.200 -0.034 0.000 0.914 372 S CB -0.442 62.732 63.200 -0.044 0.000 0.776 372 S HN 0.707 nan 8.310 nan 0.000 0.526 373 S N 1.348 117.011 115.700 -0.062 0.000 2.616 373 S HA 0.480 4.956 4.470 0.010 0.000 0.277 373 S C -0.098 174.462 174.600 -0.067 0.000 1.234 373 S CA -0.677 57.478 58.200 -0.076 0.000 1.028 373 S CB 0.712 63.874 63.200 -0.064 0.000 0.988 373 S HN 0.188 nan 8.310 nan 0.000 0.522 374 T N 1.990 116.503 114.554 -0.068 0.000 2.902 374 T HA 0.464 4.820 4.350 0.010 0.000 0.301 374 T C 1.416 176.084 174.700 -0.054 0.000 1.012 374 T CA 0.938 63.004 62.100 -0.056 0.000 1.151 374 T CB 0.009 68.846 68.868 -0.052 0.000 0.946 374 T HN 1.531 nan 8.240 nan 0.000 0.542 375 G N 2.795 111.564 108.800 -0.052 0.000 2.143 375 G HA2 -0.280 3.686 3.960 0.010 0.000 0.249 375 G HA3 -0.280 3.686 3.960 0.010 0.000 0.249 375 G C 0.412 175.268 174.900 -0.073 0.000 0.981 375 G CA 0.208 45.275 45.100 -0.056 0.000 0.665 375 G HN 1.030 nan 8.290 nan 0.000 0.528 376 S N -0.470 115.183 115.700 -0.078 0.000 2.558 376 S HA 0.316 4.792 4.470 0.010 0.000 0.293 376 S C 1.594 176.112 174.600 -0.136 0.000 1.292 376 S CA 0.254 58.391 58.200 -0.106 0.000 1.063 376 S CB 0.270 63.417 63.200 -0.088 0.000 0.831 376 S HN 0.588 nan 8.310 nan 0.000 0.499 377 L N 3.802 124.901 121.223 -0.206 0.000 2.628 377 L HA 0.284 4.630 4.340 0.010 0.000 0.229 377 L C 1.369 177.978 176.870 -0.434 0.000 1.137 377 L CA -0.066 54.624 54.840 -0.251 0.000 0.909 377 L CB -0.404 41.511 42.059 -0.241 0.000 1.137 377 L HN 0.757 nan 8.230 nan 0.000 0.470 378 A N 1.236 123.795 122.820 -0.435 0.000 3.091 378 A HA 0.443 4.769 4.320 0.010 0.000 0.264 378 A C 0.500 178.015 177.584 -0.116 0.000 1.673 378 A CA -0.106 51.630 52.037 -0.501 0.000 1.362 378 A CB -0.801 18.032 19.000 -0.279 0.000 1.137 378 A HN 0.317 nan 8.150 nan 0.000 0.617 379 T N -3.238 111.279 114.554 -0.063 0.000 2.883 379 T HA 0.765 5.121 4.350 0.010 0.000 0.296 379 T C 0.758 175.491 174.700 0.055 0.000 1.117 379 T CA 0.180 62.281 62.100 0.001 0.000 1.006 379 T CB 1.327 70.178 68.868 -0.028 0.000 1.191 379 T HN 1.996 nan 8.240 nan 0.000 0.508 380 G N 1.775 110.596 108.800 0.035 0.000 2.596 380 G HA2 -0.331 3.635 3.960 0.010 0.000 0.304 380 G HA3 -0.331 3.635 3.960 0.010 0.000 0.304 380 G C 0.565 175.498 174.900 0.055 0.000 1.189 380 G CA 0.820 45.941 45.100 0.035 0.000 0.986 380 G HN 0.812 nan 8.290 nan 0.000 0.548 381 D N -0.561 119.876 120.400 0.061 0.000 2.178 381 D HA -0.037 4.609 4.640 0.010 0.000 0.201 381 D C 1.876 178.225 176.300 0.082 0.000 0.980 381 D CA 1.707 55.739 54.000 0.055 0.000 0.842 381 D CB -0.201 40.627 40.800 0.046 0.000 0.948 381 D HN 0.473 nan 8.370 nan 0.000 0.472 382 Y N 1.614 121.912 120.300 -0.003 0.000 2.145 382 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 382 Y C 2.383 178.287 175.900 0.006 0.000 1.145 382 Y CA 1.960 60.063 58.100 0.006 0.000 1.148 382 Y CB -0.246 38.217 38.460 0.006 0.000 0.981 382 Y HN -0.113 nan 8.280 nan 0.000 0.507 383 T N 0.600 115.309 114.554 0.258 0.000 2.708 383 T HA -0.183 4.173 4.350 0.010 0.000 0.266 383 T C 1.851 176.555 174.700 0.007 0.000 1.037 383 T CA 1.720 63.898 62.100 0.130 0.000 1.146 383 T CB -0.270 68.637 68.868 0.066 0.000 0.865 383 T HN 0.324 nan 8.240 nan 0.000 0.435 384 R N 0.866 121.365 120.500 -0.001 0.000 2.091 384 R HA -0.050 4.296 4.340 0.010 0.000 0.238 384 R C 2.809 179.089 176.300 -0.034 0.000 1.136 384 R CA 1.353 57.435 56.100 -0.029 0.000 0.959 384 R CB -0.519 29.772 30.300 -0.015 0.000 0.856 384 R HN 0.384 nan 8.270 nan 0.000 0.437 385 A N 1.127 123.919 122.820 -0.047 0.000 1.902 385 A HA -0.143 4.183 4.320 0.010 0.000 0.217 385 A C 2.368 179.913 177.584 -0.065 0.000 1.181 385 A CA 1.721 53.713 52.037 -0.075 0.000 0.623 385 A CB -0.629 18.287 19.000 -0.141 0.000 0.818 385 A HN 0.420 nan 8.150 nan 0.000 0.443 386 A N -0.570 122.209 122.820 -0.068 0.000 1.908 386 A HA -0.032 4.294 4.320 0.010 0.000 0.218 386 A C 2.243 179.911 177.584 0.140 0.000 1.181 386 A CA 1.906 53.962 52.037 0.031 0.000 0.627 386 A CB -0.952 18.102 19.000 0.091 0.000 0.818 386 A HN 0.410 nan 8.150 nan 0.000 0.445 387 V N -0.064 119.875 119.914 0.043 0.000 2.358 387 V HA -0.253 3.873 4.120 0.010 0.000 0.246 387 V C 2.634 178.753 176.094 0.041 0.000 1.047 387 V CA 2.179 64.496 62.300 0.029 0.000 1.035 387 V CB -0.827 30.894 31.823 -0.170 0.000 0.658 387 V HN 0.518 nan 8.190 nan 0.000 0.452 388 R N -0.707 119.801 120.500 0.014 0.000 2.081 388 R HA -0.174 4.173 4.340 0.010 0.000 0.235 388 R C 2.361 178.690 176.300 0.049 0.000 1.131 388 R CA 1.944 58.055 56.100 0.018 0.000 0.960 388 R CB -0.422 29.884 30.300 0.010 0.000 0.856 388 R HN 0.445 nan 8.270 nan 0.000 0.436 389 M N 0.350 119.991 119.600 0.070 0.000 2.080 389 M HA -0.212 4.274 4.480 0.010 0.000 0.260 389 M C 2.308 178.714 176.300 0.178 0.000 1.068 389 M CA 2.055 57.439 55.300 0.141 0.000 1.109 389 M CB -0.160 32.480 32.600 0.068 0.000 1.342 389 M HN 0.264 nan 8.290 nan 0.000 0.405 390 A N 0.105 122.958 122.820 0.054 0.000 1.865 390 A HA -0.233 4.093 4.320 0.010 0.000 0.217 390 A C 1.827 179.400 177.584 -0.019 0.000 1.191 390 A CA 2.136 54.123 52.037 -0.084 0.000 0.623 390 A CB -0.948 17.792 19.000 -0.434 0.000 0.826 390 A HN 0.676 nan 8.150 nan 0.000 0.444 391 E N -0.324 119.833 120.200 -0.072 0.000 2.153 391 E HA -0.179 4.178 4.350 0.010 0.000 0.194 391 E C 1.622 178.290 176.600 0.113 0.000 0.988 391 E CA 1.278 57.711 56.400 0.056 0.000 0.811 391 E CB -0.147 29.561 29.700 0.013 0.000 0.746 391 E HN 0.750 nan 8.360 nan 0.000 0.466 392 E N -0.349 119.877 120.200 0.044 0.000 2.489 392 E HA -0.025 4.332 4.350 0.010 0.000 0.193 392 E C -0.025 176.392 176.600 -0.305 0.000 1.057 392 E CA 0.302 56.642 56.400 -0.100 0.000 0.866 392 E CB 0.225 29.837 29.700 -0.147 0.000 0.916 392 E HN 0.329 nan 8.360 nan 0.000 0.500 393 H N -0.978 118.150 119.070 0.095 0.000 2.674 393 H HA 0.093 4.654 4.556 0.008 0.000 0.235 393 H C 0.939 176.361 175.328 0.157 0.000 1.330 393 H CA -0.137 55.979 56.048 0.113 0.000 1.052 393 H CB 0.623 30.446 29.762 0.103 0.000 1.954 393 H HN 0.041 nan 8.280 nan 0.000 0.566 394 S N -0.254 115.584 115.700 0.230 0.000 2.515 394 S HA -0.171 4.305 4.470 0.010 0.000 0.231 394 S C 1.710 176.430 174.600 0.200 0.000 0.987 394 S CA 0.825 59.167 58.200 0.236 0.000 0.936 394 S CB 0.045 63.373 63.200 0.213 0.000 0.766 394 S HN 0.743 nan 8.310 nan 0.000 0.528 395 E N -0.493 119.834 120.200 0.211 0.000 2.347 395 E HA -0.077 4.279 4.350 0.010 0.000 0.196 395 E C 1.363 178.223 176.600 0.434 0.000 1.008 395 E CA 0.707 57.254 56.400 0.245 0.000 0.852 395 E CB -0.267 29.526 29.700 0.154 0.000 0.783 395 E HN 0.629 nan 8.360 nan 0.000 0.505 396 F N 0.805 120.851 119.950 0.159 0.000 2.658 396 F HA 0.253 4.786 4.527 0.009 0.000 0.293 396 F C 0.276 176.007 175.800 -0.115 0.000 0.986 396 F CA -0.359 57.672 58.000 0.052 0.000 1.182 396 F CB 0.884 39.906 39.000 0.037 0.000 0.965 396 F HN -0.263 nan 8.300 nan 0.000 0.659 397 V N 3.328 123.188 119.914 -0.090 0.000 2.455 397 V HA 0.163 4.289 4.120 0.010 0.000 0.273 397 V C 1.067 177.058 176.094 -0.171 0.000 1.045 397 V CA 0.398 62.551 62.300 -0.244 0.000 0.976 397 V CB 0.908 32.664 31.823 -0.110 0.000 0.993 397 V HN 0.211 nan 8.190 nan 0.000 0.475 398 V N 2.053 121.756 119.914 -0.352 0.000 3.528 398 V HA 0.827 4.953 4.120 0.010 0.000 0.294 398 V C 0.607 176.580 176.094 -0.202 0.000 1.404 398 V CA 0.779 62.888 62.300 -0.318 0.000 1.065 398 V CB -0.082 31.468 31.823 -0.456 0.000 0.904 398 V HN 1.062 nan 8.190 nan 0.000 0.435 399 G N -0.128 108.482 108.800 -0.317 0.000 2.333 399 G HA2 0.465 4.431 3.960 0.010 0.000 0.288 399 G HA3 0.465 4.431 3.960 0.010 0.000 0.288 399 G C -1.880 172.527 174.900 -0.822 0.000 1.286 399 G CA -0.612 44.187 45.100 -0.503 0.000 0.865 399 G HN 0.154 nan 8.290 nan 0.000 0.506 400 F N -0.276 119.590 119.950 -0.141 0.000 2.576 400 F HA 0.643 5.178 4.527 0.013 0.000 0.313 400 F C 0.078 175.870 175.800 -0.014 0.000 1.078 400 F CA -1.074 56.887 58.000 -0.066 0.000 0.921 400 F CB 2.089 41.090 39.000 0.002 0.000 1.232 400 F HN 0.183 nan 8.300 nan 0.000 0.459 401 I N 2.774 123.469 120.570 0.207 0.000 2.337 401 I HA 0.413 4.589 4.170 0.010 0.000 0.291 401 I C 0.116 176.359 176.117 0.209 0.000 1.046 401 I CA 0.076 61.489 61.300 0.188 0.000 1.324 401 I CB 0.245 38.335 38.000 0.150 0.000 1.409 401 I HN 0.725 nan 8.210 nan 0.000 0.494 402 S N 3.319 119.133 115.700 0.190 0.000 2.643 402 S HA 0.615 5.091 4.470 0.010 0.000 0.270 402 S C 0.325 174.987 174.600 0.102 0.000 1.166 402 S CA -0.237 58.046 58.200 0.138 0.000 0.815 402 S CB 1.449 64.729 63.200 0.133 0.000 1.139 402 S HN 0.605 nan 8.310 nan 0.000 0.472 403 G N 0.099 108.932 108.800 0.056 0.000 2.986 403 G HA2 0.476 4.442 3.960 0.010 0.000 0.213 403 G HA3 0.476 4.442 3.960 0.010 0.000 0.213 403 G C 0.321 175.235 174.900 0.023 0.000 1.156 403 G CA 0.513 45.638 45.100 0.042 0.000 0.763 403 G HN 1.611 nan 8.290 nan 0.000 0.547 404 S N -1.440 114.254 115.700 -0.010 0.000 2.636 404 S HA 0.490 4.966 4.470 0.010 0.000 0.268 404 S C -0.689 173.781 174.600 -0.216 0.000 1.159 404 S CA -0.955 57.202 58.200 -0.071 0.000 0.815 404 S CB 1.647 64.806 63.200 -0.069 0.000 1.130 404 S HN 0.212 nan 8.310 nan 0.000 0.471 405 R N 0.608 120.894 120.500 -0.357 0.000 2.486 405 R HA 0.261 4.608 4.340 0.010 0.000 0.303 405 R C 0.895 176.925 176.300 -0.449 0.000 0.958 405 R CA 0.658 56.308 56.100 -0.750 0.000 1.077 405 R CB 0.083 30.134 30.300 -0.414 0.000 0.921 405 R HN 0.812 nan 8.270 nan 0.000 0.406 406 V N 0.104 119.776 119.914 -0.404 0.000 3.604 406 V HA 0.235 4.361 4.120 0.010 0.000 0.277 406 V C 0.322 176.303 176.094 -0.188 0.000 1.399 406 V CA 0.161 62.308 62.300 -0.256 0.000 1.034 406 V CB 0.939 32.538 31.823 -0.372 0.000 0.824 406 V HN 0.497 nan 8.190 nan 0.000 0.439 407 S N 0.287 116.010 115.700 0.038 0.000 2.482 407 S HA 0.623 5.099 4.470 0.010 0.000 0.303 407 S C 0.439 175.156 174.600 0.196 0.000 1.091 407 S CA -0.635 57.624 58.200 0.099 0.000 1.057 407 S CB 1.700 65.023 63.200 0.205 0.000 1.031 407 S HN 0.186 nan 8.310 nan 0.000 0.485 408 M N 2.796 122.475 119.600 0.132 0.000 2.561 408 M HA 0.197 4.684 4.480 0.010 0.000 0.238 408 M C 0.081 176.490 176.300 0.183 0.000 1.131 408 M CA 0.605 55.983 55.300 0.131 0.000 1.046 408 M CB -1.021 31.625 32.600 0.076 0.000 1.532 408 M HN 0.516 nan 8.290 nan 0.000 0.497 409 K N 1.854 122.415 120.400 0.268 0.000 2.276 409 K HA 0.170 4.496 4.320 0.010 0.000 0.285 409 K C -1.610 175.182 176.600 0.320 0.000 1.062 409 K CA -1.345 55.127 56.287 0.308 0.000 0.918 409 K CB 1.064 33.834 32.500 0.451 0.000 1.055 409 K HN -0.063 nan 8.250 nan 0.000 0.477 410 P HA -0.047 nan 4.420 nan 0.000 0.241 410 P C 0.074 177.431 177.300 0.096 0.000 1.191 410 P CA 0.738 63.937 63.100 0.166 0.000 0.771 410 P CB 0.447 32.218 31.700 0.118 0.000 0.929 411 E N -0.456 119.744 120.200 -0.000 0.000 2.268 411 E HA -0.022 4.334 4.350 0.010 0.000 0.195 411 E C 0.252 176.630 176.600 -0.370 0.000 0.995 411 E CA 0.650 56.920 56.400 -0.215 0.000 0.836 411 E CB -0.595 28.875 29.700 -0.382 0.000 0.763 411 E HN 0.328 nan 8.360 nan 0.000 0.491 412 F N 0.366 120.321 119.950 0.008 0.000 2.396 412 F HA 0.283 4.819 4.527 0.015 0.000 0.343 412 F C 0.389 176.099 175.800 -0.149 0.000 1.104 412 F CA -0.836 57.105 58.000 -0.098 0.000 1.161 412 F CB 0.631 39.602 39.000 -0.049 0.000 1.146 412 F HN -0.205 nan 8.300 nan 0.000 0.522 413 L N 3.479 124.672 121.223 -0.051 0.000 2.350 413 L HA 0.334 4.680 4.340 0.010 0.000 0.275 413 L C -0.680 176.084 176.870 -0.176 0.000 1.099 413 L CA -0.456 54.339 54.840 -0.074 0.000 0.808 413 L CB 0.662 42.658 42.059 -0.105 0.000 1.149 413 L HN 0.571 nan 8.230 nan 0.000 0.442 414 H N 3.110 122.293 119.070 0.189 0.000 2.511 414 H HA 0.539 5.101 4.556 0.009 0.000 0.328 414 H C -1.071 174.331 175.328 0.124 0.000 1.044 414 H CA -0.519 55.645 56.048 0.194 0.000 1.212 414 H CB 1.314 31.186 29.762 0.183 0.000 1.428 414 H HN 0.238 nan 8.280 nan 0.000 0.483 415 L N 3.104 124.447 121.223 0.201 0.000 2.333 415 L HA 0.427 4.773 4.340 0.010 0.000 0.280 415 L C -0.124 176.845 176.870 0.166 0.000 1.004 415 L CA -0.229 54.700 54.840 0.147 0.000 0.820 415 L CB 1.943 44.058 42.059 0.094 0.000 1.247 415 L HN 0.644 nan 8.230 nan 0.000 0.416 416 T N 4.722 119.365 114.554 0.148 0.000 2.833 416 T HA 0.518 4.874 4.350 0.010 0.000 0.297 416 T C -2.591 172.179 174.700 0.116 0.000 1.015 416 T CA -1.072 61.106 62.100 0.131 0.000 0.963 416 T CB 1.715 70.657 68.868 0.123 0.000 0.955 416 T HN 0.293 nan 8.240 nan 0.000 0.449 417 P HA 0.489 nan 4.420 nan 0.000 0.284 417 P C 0.372 177.730 177.300 0.098 0.000 1.292 417 P CA -0.225 62.932 63.100 0.095 0.000 0.800 417 P CB 0.677 32.425 31.700 0.080 0.000 1.188 418 G N -1.595 107.279 108.800 0.122 0.000 2.326 418 G HA2 -0.070 3.896 3.960 0.010 0.000 0.286 418 G HA3 -0.070 3.896 3.960 0.010 0.000 0.286 418 G C -0.572 174.530 174.900 0.338 0.000 1.096 418 G CA -0.220 44.966 45.100 0.143 0.000 1.003 418 G HN 0.475 nan 8.290 nan 0.000 0.503 419 V N 0.676 120.812 119.914 0.371 0.000 2.531 419 V HA 0.738 4.864 4.120 0.010 0.000 0.301 419 V C 0.120 176.258 176.094 0.073 0.000 1.034 419 V CA -0.566 61.876 62.300 0.237 0.000 0.865 419 V CB 1.942 33.848 31.823 0.138 0.000 0.995 419 V HN 0.577 nan 8.190 nan 0.000 0.424 420 Q N 2.375 122.217 119.800 0.070 0.000 2.418 420 Q HA 0.508 4.854 4.340 0.010 0.000 0.282 420 Q C 0.391 176.485 176.000 0.157 0.000 1.044 420 Q CA -0.837 54.976 55.803 0.017 0.000 0.813 420 Q CB 2.994 31.504 28.738 -0.380 0.000 1.428 420 Q HN 0.584 nan 8.270 nan 0.000 0.402 421 L N 0.268 121.582 121.223 0.151 0.000 2.042 421 L HA -0.107 4.239 4.340 0.010 0.000 0.210 421 L C 0.580 177.450 176.870 0.001 0.000 1.076 421 L CA 1.314 56.146 54.840 -0.013 0.000 0.749 421 L CB -0.140 41.816 42.059 -0.173 0.000 0.893 421 L HN 0.518 nan 8.230 nan 0.000 0.432 422 E N 0.238 120.436 120.200 -0.004 0.000 2.283 422 E HA 0.388 4.744 4.350 0.010 0.000 0.271 422 E C -0.208 176.415 176.600 0.038 0.000 1.031 422 E CA -0.301 56.102 56.400 0.006 0.000 0.868 422 E CB 1.352 31.049 29.700 -0.006 0.000 1.094 422 E HN 0.084 nan 8.360 nan 0.000 0.401 423 A N 1.082 123.933 122.820 0.051 0.000 2.520 423 A HA 0.494 4.820 4.320 0.010 0.000 0.235 423 A C 0.702 178.350 177.584 0.105 0.000 1.065 423 A CA 1.024 53.109 52.037 0.080 0.000 0.764 423 A CB 0.005 19.039 19.000 0.056 0.000 1.002 423 A HN 0.678 nan 8.150 nan 0.000 0.502 424 G N -0.392 108.504 108.800 0.160 0.000 2.339 424 G HA2 0.594 4.560 3.960 0.010 0.000 0.275 424 G HA3 0.594 4.560 3.960 0.010 0.000 0.275 424 G C -0.280 174.773 174.900 0.256 0.000 1.323 424 G CA 0.069 45.278 45.100 0.181 0.000 0.927 424 G HN 2.139 nan 8.290 nan 0.000 0.486 425 G N -1.027 107.908 108.800 0.225 0.000 2.706 425 G HA2 0.765 4.731 3.960 0.010 0.000 0.307 425 G HA3 0.765 4.731 3.960 0.010 0.000 0.307 425 G C -1.439 173.536 174.900 0.125 0.000 1.307 425 G CA 0.868 46.004 45.100 0.059 0.000 0.790 425 G HN 1.355 nan 8.290 nan 0.000 0.503 426 D N -2.181 118.221 120.400 0.003 0.000 2.621 426 D HA 0.297 4.943 4.640 0.010 0.000 0.255 426 D C 0.499 176.802 176.300 0.005 0.000 1.122 426 D CA -0.684 53.343 54.000 0.044 0.000 1.096 426 D CB 0.629 41.459 40.800 0.050 0.000 1.282 426 D HN 0.319 nan 8.370 nan 0.000 0.619 427 N N -0.677 118.027 118.700 0.007 0.000 2.370 427 N HA 0.049 4.795 4.740 0.010 0.000 0.198 427 N C 0.087 175.589 175.510 -0.014 0.000 1.156 427 N CA 0.039 53.087 53.050 -0.002 0.000 0.839 427 N CB -0.166 38.322 38.487 0.003 0.000 0.989 427 N HN 0.450 nan 8.380 nan 0.000 0.468 428 L N -0.819 120.390 121.223 -0.024 0.000 3.186 428 L HA 0.421 4.767 4.340 0.010 0.000 0.317 428 L C 0.797 177.640 176.870 -0.046 0.000 1.296 428 L CA -0.201 54.621 54.840 -0.030 0.000 0.870 428 L CB 0.515 42.558 42.059 -0.026 0.000 1.302 428 L HN 0.254 nan 8.230 nan 0.000 0.590 429 G N -0.112 108.654 108.800 -0.055 0.000 2.195 429 G HA2 -0.331 3.635 3.960 0.010 0.000 0.246 429 G HA3 -0.331 3.635 3.960 0.010 0.000 0.246 429 G C 0.248 175.082 174.900 -0.109 0.000 0.984 429 G CA 0.227 45.285 45.100 -0.069 0.000 0.633 429 G HN 0.408 nan 8.290 nan 0.000 0.525 430 Q N 1.038 120.748 119.800 -0.149 0.000 2.373 430 Q HA 0.610 4.956 4.340 0.010 0.000 0.255 430 Q C 0.197 175.980 176.000 -0.362 0.000 0.980 430 Q CA 0.540 56.178 55.803 -0.275 0.000 0.882 430 Q CB 0.353 28.883 28.738 -0.347 0.000 1.249 430 Q HN 0.570 nan 8.270 nan 0.000 0.438 431 Q N 2.501 122.052 119.800 -0.415 0.000 2.347 431 Q HA 0.403 4.749 4.340 0.010 0.000 0.271 431 Q C -1.413 174.357 176.000 -0.383 0.000 1.064 431 Q CA -0.728 54.884 55.803 -0.319 0.000 0.800 431 Q CB 1.745 30.399 28.738 -0.140 0.000 1.304 431 Q HN 0.587 nan 8.270 nan 0.000 0.438 432 Y N 0.835 121.147 120.300 0.021 0.000 2.446 432 Y HA 0.446 5.003 4.550 0.012 0.000 0.338 432 Y C -0.182 175.740 175.900 0.036 0.000 1.055 432 Y CA -0.712 57.407 58.100 0.031 0.000 1.101 432 Y CB 1.808 40.291 38.460 0.038 0.000 1.221 432 Y HN 0.609 nan 8.280 nan 0.000 0.460 433 N N -0.613 118.227 118.700 0.234 0.000 2.405 433 N HA 0.561 5.307 4.740 0.010 0.000 0.285 433 N C -1.263 174.341 175.510 0.157 0.000 1.262 433 N CA -0.958 52.183 53.050 0.152 0.000 0.773 433 N CB 1.626 40.175 38.487 0.104 0.000 1.490 433 N HN 0.568 nan 8.380 nan 0.000 0.486 434 S N -0.048 115.723 115.700 0.118 0.000 2.632 434 S HA 0.369 4.845 4.470 0.010 0.000 0.267 434 S C -1.897 172.778 174.600 0.125 0.000 1.276 434 S CA -0.957 57.313 58.200 0.116 0.000 0.998 434 S CB 1.569 64.814 63.200 0.074 0.000 0.953 434 S HN 0.307 nan 8.310 nan 0.000 0.547 435 P HA -0.169 nan 4.420 nan 0.000 0.216 435 P C 1.678 179.046 177.300 0.113 0.000 1.153 435 P CA 1.309 64.499 63.100 0.151 0.000 0.858 435 P CB 0.008 31.812 31.700 0.173 0.000 0.789 436 Q N -0.289 119.561 119.800 0.083 0.000 2.061 436 Q HA -0.263 4.083 4.340 0.010 0.000 0.204 436 Q C 2.255 178.288 176.000 0.056 0.000 0.984 436 Q CA 1.796 57.635 55.803 0.061 0.000 0.846 436 Q CB -0.340 28.422 28.738 0.040 0.000 0.902 436 Q HN 0.065 nan 8.270 nan 0.000 0.421 437 E N -0.431 119.804 120.200 0.058 0.000 2.058 437 E HA -0.160 4.196 4.350 0.010 0.000 0.194 437 E C 1.787 178.419 176.600 0.054 0.000 0.997 437 E CA 1.781 58.211 56.400 0.050 0.000 0.801 437 E CB -0.267 29.465 29.700 0.053 0.000 0.746 437 E HN 0.241 nan 8.360 nan 0.000 0.450 438 V N 0.445 120.404 119.914 0.074 0.000 2.346 438 V HA -0.136 3.991 4.120 0.010 0.000 0.244 438 V C 2.252 178.395 176.094 0.081 0.000 1.037 438 V CA 1.306 63.652 62.300 0.077 0.000 1.029 438 V CB -0.302 31.580 31.823 0.099 0.000 0.663 438 V HN 0.310 nan 8.190 nan 0.000 0.454 439 I N 0.693 121.324 120.570 0.101 0.000 2.339 439 I HA -0.000 4.176 4.170 0.010 0.000 0.245 439 I C 2.535 178.701 176.117 0.081 0.000 1.096 439 I CA 1.859 63.230 61.300 0.118 0.000 1.408 439 I CB -1.874 36.220 38.000 0.158 0.000 1.092 439 I HN 0.344 nan 8.210 nan 0.000 0.423 440 G N 1.311 110.147 108.800 0.060 0.000 2.454 440 G HA2 -0.160 3.806 3.960 0.010 0.000 0.214 440 G HA3 -0.160 3.806 3.960 0.010 0.000 0.214 440 G C 1.663 176.571 174.900 0.013 0.000 1.217 440 G CA 0.394 45.510 45.100 0.027 0.000 0.799 440 G HN 0.187 nan 8.290 nan 0.000 0.538 441 K N 0.308 120.718 120.400 0.017 0.000 2.211 441 K HA 0.171 4.497 4.320 0.010 0.000 0.201 441 K C 2.324 178.924 176.600 0.000 0.000 1.052 441 K CA 0.377 56.668 56.287 0.006 0.000 0.973 441 K CB -0.104 32.401 32.500 0.008 0.000 0.766 441 K HN 0.220 nan 8.250 nan 0.000 0.466 442 R N -0.270 120.234 120.500 0.007 0.000 2.312 442 R HA 0.107 4.453 4.340 0.010 0.000 0.205 442 R C 0.584 176.866 176.300 -0.029 0.000 0.904 442 R CA 0.569 56.663 56.100 -0.010 0.000 1.052 442 R CB 0.351 30.651 30.300 0.001 0.000 1.014 442 R HN 0.323 nan 8.270 nan 0.000 0.503 443 G N 1.328 110.125 108.800 -0.006 0.000 2.143 443 G HA2 -0.307 3.659 3.960 0.010 0.000 0.248 443 G HA3 -0.307 3.659 3.960 0.010 0.000 0.248 443 G C 0.157 175.063 174.900 0.009 0.000 0.991 443 G CA 0.580 45.677 45.100 -0.005 0.000 0.689 443 G HN 0.357 nan 8.290 nan 0.000 0.522 444 S N -1.036 114.691 115.700 0.045 0.000 2.624 444 S HA 0.488 4.964 4.470 0.010 0.000 0.263 444 S C 1.228 175.958 174.600 0.216 0.000 1.287 444 S CA 0.389 58.662 58.200 0.122 0.000 0.990 444 S CB 0.675 63.950 63.200 0.126 0.000 0.950 444 S HN 0.223 nan 8.310 nan 0.000 0.561 445 D N 0.407 120.973 120.400 0.276 0.000 2.431 445 D HA 0.307 4.953 4.640 0.010 0.000 0.235 445 D C -0.008 176.418 176.300 0.210 0.000 0.980 445 D CA 0.769 54.957 54.000 0.313 0.000 0.912 445 D CB 0.257 41.230 40.800 0.288 0.000 1.056 445 D HN 0.395 nan 8.370 nan 0.000 0.494 446 I N 1.667 122.324 120.570 0.146 0.000 2.647 446 I HA 0.267 4.443 4.170 0.010 0.000 0.295 446 I C -0.362 175.829 176.117 0.122 0.000 1.078 446 I CA -1.051 60.308 61.300 0.098 0.000 1.048 446 I CB 2.898 40.917 38.000 0.032 0.000 1.239 446 I HN -0.154 nan 8.210 nan 0.000 0.421 447 I N 3.802 124.444 120.570 0.120 0.000 2.385 447 I HA 0.568 4.745 4.170 0.010 0.000 0.294 447 I C -0.812 175.350 176.117 0.074 0.000 0.988 447 I CA -0.448 60.917 61.300 0.109 0.000 1.265 447 I CB 1.295 39.371 38.000 0.127 0.000 1.388 447 I HN 0.387 nan 8.210 nan 0.000 0.480 448 I N 6.448 127.060 120.570 0.070 0.000 2.339 448 I HA 0.433 4.610 4.170 0.010 0.000 0.290 448 I C -0.592 175.517 176.117 -0.012 0.000 0.994 448 I CA -0.749 60.578 61.300 0.044 0.000 1.191 448 I CB 1.730 39.780 38.000 0.083 0.000 1.343 448 I HN 0.384 nan 8.210 nan 0.000 0.458 449 V N 5.452 125.312 119.914 -0.090 0.000 2.588 449 V HA 0.600 4.726 4.120 0.010 0.000 0.304 449 V C 0.507 176.505 176.094 -0.160 0.000 1.042 449 V CA -0.315 61.861 62.300 -0.206 0.000 0.877 449 V CB 1.495 33.005 31.823 -0.522 0.000 0.996 449 V HN 0.937 nan 8.190 nan 0.000 0.425 450 G N 2.915 111.643 108.800 -0.121 0.000 2.495 450 G HA2 0.114 4.080 3.960 0.010 0.000 0.219 450 G HA3 0.114 4.080 3.960 0.010 0.000 0.219 450 G C 1.080 175.917 174.900 -0.105 0.000 1.875 450 G CA -0.134 44.914 45.100 -0.088 0.000 0.757 450 G HN 0.541 nan 8.290 nan 0.000 0.682 451 R N 0.448 120.903 120.500 -0.074 0.000 2.105 451 R HA -0.029 4.317 4.340 0.010 0.000 0.239 451 R C 2.674 178.917 176.300 -0.095 0.000 1.135 451 R CA 1.132 57.193 56.100 -0.066 0.000 0.967 451 R CB -0.572 29.715 30.300 -0.023 0.000 0.861 451 R HN 0.390 nan 8.270 nan 0.000 0.442 452 G N 0.937 109.634 108.800 -0.171 0.000 2.503 452 G HA2 -0.262 3.705 3.960 0.010 0.000 0.221 452 G HA3 -0.262 3.705 3.960 0.010 0.000 0.221 452 G C 1.361 176.248 174.900 -0.022 0.000 1.131 452 G CA 1.010 46.027 45.100 -0.139 0.000 0.756 452 G HN 0.232 nan 8.290 nan 0.000 0.572 453 I N -0.009 120.490 120.570 -0.119 0.000 2.685 453 I HA 0.080 4.256 4.170 0.010 0.000 0.251 453 I C 2.343 178.443 176.117 -0.028 0.000 1.102 453 I CA -0.060 61.221 61.300 -0.033 0.000 1.442 453 I CB -0.004 37.948 38.000 -0.080 0.000 1.194 453 I HN -0.023 nan 8.210 nan 0.000 0.448 454 I N 0.583 121.120 120.570 -0.054 0.000 2.286 454 I HA -0.208 3.968 4.170 0.010 0.000 0.248 454 I C 2.372 178.472 176.117 -0.029 0.000 1.115 454 I CA 1.557 62.831 61.300 -0.043 0.000 1.392 454 I CB -1.259 36.708 38.000 -0.054 0.000 1.065 454 I HN 0.122 nan 8.210 nan 0.000 0.418 455 S N 0.567 116.251 115.700 -0.027 0.000 2.522 455 S HA 0.209 4.685 4.470 0.010 0.000 0.227 455 S C 1.171 175.766 174.600 -0.008 0.000 0.986 455 S CA 0.131 58.320 58.200 -0.018 0.000 0.929 455 S CB -0.216 62.972 63.200 -0.018 0.000 0.769 455 S HN 0.453 nan 8.310 nan 0.000 0.529 456 A N 1.115 123.935 122.820 0.000 0.000 2.425 456 A HA 0.640 4.966 4.320 0.010 0.000 0.242 456 A C 1.551 179.136 177.584 0.002 0.000 1.077 456 A CA 0.288 52.330 52.037 0.009 0.000 0.781 456 A CB -0.027 18.990 19.000 0.029 0.000 1.020 456 A HN 0.334 nan 8.150 nan 0.000 0.494 457 A N 0.817 123.637 122.820 0.001 0.000 1.877 457 A HA -0.019 4.307 4.320 0.010 0.000 0.216 457 A C 0.995 178.578 177.584 -0.002 0.000 1.186 457 A CA 1.926 53.962 52.037 -0.002 0.000 0.620 457 A CB -0.272 18.726 19.000 -0.002 0.000 0.822 457 A HN 0.800 nan 8.150 nan 0.000 0.443 458 D N -1.292 119.108 120.400 0.000 0.000 2.460 458 D HA 0.372 5.018 4.640 0.010 0.000 0.232 458 D C 0.943 177.245 176.300 0.004 0.000 1.079 458 D CA -0.420 53.580 54.000 -0.000 0.000 0.864 458 D CB 0.627 41.427 40.800 -0.001 0.000 1.048 458 D HN 0.234 nan 8.370 nan 0.000 0.523 459 R N 2.375 122.875 120.500 -0.001 0.000 2.119 459 R HA -0.030 4.316 4.340 0.010 0.000 0.222 459 R C 1.728 178.028 176.300 0.000 0.000 1.088 459 R CA 0.293 56.393 56.100 0.000 0.000 0.984 459 R CB 0.048 30.339 30.300 -0.014 0.000 0.884 459 R HN 0.341 nan 8.270 nan 0.000 0.447 460 L N 1.697 122.915 121.223 -0.008 0.000 1.994 460 L HA -0.162 4.185 4.340 0.010 0.000 0.208 460 L C 2.246 179.117 176.870 0.001 0.000 1.071 460 L CA 1.885 56.718 54.840 -0.012 0.000 0.745 460 L CB -0.540 41.509 42.059 -0.016 0.000 0.892 460 L HN 0.138 nan 8.230 nan 0.000 0.431 461 E N -0.692 119.510 120.200 0.003 0.000 2.085 461 E HA -0.273 4.083 4.350 0.010 0.000 0.194 461 E C 2.046 178.657 176.600 0.018 0.000 0.994 461 E CA 1.271 57.674 56.400 0.005 0.000 0.801 461 E CB -0.173 29.526 29.700 -0.001 0.000 0.743 461 E HN 0.625 nan 8.360 nan 0.000 0.453 462 A N 1.218 124.061 122.820 0.040 0.000 1.877 462 A HA -0.136 4.190 4.320 0.010 0.000 0.216 462 A C 2.417 180.108 177.584 0.180 0.000 1.186 462 A CA 1.982 54.080 52.037 0.101 0.000 0.620 462 A CB -0.855 18.223 19.000 0.130 0.000 0.822 462 A HN 0.424 nan 8.150 nan 0.000 0.443 463 A N -0.578 122.311 122.820 0.116 0.000 1.902 463 A HA -0.165 4.161 4.320 0.010 0.000 0.217 463 A C 1.966 179.612 177.584 0.103 0.000 1.181 463 A CA 1.726 53.828 52.037 0.109 0.000 0.623 463 A CB -0.456 18.554 19.000 0.016 0.000 0.818 463 A HN 0.480 nan 8.150 nan 0.000 0.443 464 E N -0.331 119.900 120.200 0.052 0.000 2.077 464 E HA -0.183 4.173 4.350 0.010 0.000 0.193 464 E C 2.109 178.728 176.600 0.033 0.000 0.989 464 E CA 1.328 57.747 56.400 0.031 0.000 0.800 464 E CB -0.414 29.291 29.700 0.009 0.000 0.746 464 E HN 0.721 nan 8.360 nan 0.000 0.452 465 M N -0.499 119.102 119.600 0.002 0.000 2.117 465 M HA -0.196 4.290 4.480 0.010 0.000 0.262 465 M C 2.174 178.413 176.300 -0.101 0.000 1.065 465 M CA 1.512 56.762 55.300 -0.083 0.000 1.114 465 M CB -0.467 32.021 32.600 -0.186 0.000 1.361 465 M HN 0.109 nan 8.290 nan 0.000 0.408 466 Y N -0.320 119.994 120.300 0.023 0.000 2.242 466 Y HA -0.148 4.408 4.550 0.010 0.000 0.291 466 Y C 2.630 178.572 175.900 0.069 0.000 1.137 466 Y CA 1.465 59.588 58.100 0.038 0.000 1.181 466 Y CB -0.488 37.984 38.460 0.020 0.000 0.989 466 Y HN 0.179 nan 8.280 nan 0.000 0.527 467 R N 0.862 121.480 120.500 0.197 0.000 2.073 467 R HA -0.177 4.169 4.340 0.010 0.000 0.234 467 R C 2.013 178.433 176.300 0.201 0.000 1.134 467 R CA 1.782 57.980 56.100 0.163 0.000 0.952 467 R CB -0.134 30.210 30.300 0.075 0.000 0.850 467 R HN 0.246 nan 8.270 nan 0.000 0.433 468 K N -0.025 120.461 120.400 0.144 0.000 2.057 468 K HA -0.110 4.216 4.320 0.010 0.000 0.207 468 K C 2.132 178.842 176.600 0.184 0.000 1.049 468 K CA 1.365 57.751 56.287 0.164 0.000 0.931 468 K CB -0.164 32.389 32.500 0.087 0.000 0.714 468 K HN 0.243 nan 8.250 nan 0.000 0.440 469 A N 1.633 124.528 122.820 0.124 0.000 1.865 469 A HA -0.172 4.154 4.320 0.010 0.000 0.217 469 A C 2.401 180.088 177.584 0.173 0.000 1.191 469 A CA 2.104 54.206 52.037 0.108 0.000 0.623 469 A CB -0.843 18.180 19.000 0.040 0.000 0.826 469 A HN 0.349 nan 8.150 nan 0.000 0.444 470 A N -1.966 120.992 122.820 0.231 0.000 1.930 470 A HA -0.136 4.191 4.320 0.010 0.000 0.217 470 A C 2.121 179.911 177.584 0.344 0.000 1.175 470 A CA 1.226 53.421 52.037 0.264 0.000 0.627 470 A CB -0.779 18.384 19.000 0.271 0.000 0.815 470 A HN 0.846 nan 8.150 nan 0.000 0.443 471 W N 0.782 122.195 121.300 0.187 0.000 2.409 471 W HA -0.102 4.564 4.660 0.010 0.000 0.299 471 W C 1.659 178.327 176.519 0.249 0.000 1.203 471 W CA 1.574 59.072 57.345 0.254 0.000 1.298 471 W CB 0.034 29.612 29.460 0.196 0.000 1.127 471 W HN 0.365 nan 8.180 nan 0.000 0.528 472 E N 0.492 120.829 120.200 0.229 0.000 2.106 472 E HA -0.144 4.213 4.350 0.010 0.000 0.192 472 E C 2.250 178.844 176.600 -0.009 0.000 0.984 472 E CA 1.309 57.749 56.400 0.068 0.000 0.806 472 E CB -0.744 29.016 29.700 0.100 0.000 0.750 472 E HN 0.285 nan 8.360 nan 0.000 0.458 473 A N 0.876 123.727 122.820 0.052 0.000 1.902 473 A HA -0.215 4.112 4.320 0.010 0.000 0.217 473 A C 2.152 179.732 177.584 -0.007 0.000 1.181 473 A CA 1.538 53.594 52.037 0.032 0.000 0.623 473 A CB -0.830 18.220 19.000 0.082 0.000 0.818 473 A HN 0.370 nan 8.150 nan 0.000 0.443 474 Y N 0.728 120.945 120.300 -0.138 0.000 2.070 474 Y HA -0.206 4.350 4.550 0.010 0.000 0.280 474 Y C 1.924 177.600 175.900 -0.374 0.000 1.148 474 Y CA 1.896 59.833 58.100 -0.272 0.000 1.125 474 Y CB -0.647 37.598 38.460 -0.359 0.000 0.975 474 Y HN 0.193 nan 8.280 nan 0.000 0.492 475 L N -0.409 120.337 121.223 -0.796 0.000 2.043 475 L HA -0.305 4.041 4.340 0.010 0.000 0.212 475 L C 2.604 179.197 176.870 -0.461 0.000 1.075 475 L CA 1.793 56.170 54.840 -0.772 0.000 0.752 475 L CB -0.913 40.861 42.059 -0.474 0.000 0.891 475 L HN 0.234 nan 8.230 nan 0.000 0.432 476 S N -0.789 114.739 115.700 -0.287 0.000 2.368 476 S HA -0.217 4.259 4.470 0.010 0.000 0.225 476 S C 2.061 176.548 174.600 -0.188 0.000 1.030 476 S CA 1.299 59.390 58.200 -0.182 0.000 0.999 476 S CB -0.269 62.868 63.200 -0.105 0.000 0.844 476 S HN 0.332 nan 8.310 nan 0.000 0.459 477 R N 0.193 120.567 120.500 -0.210 0.000 2.096 477 R HA -0.041 4.305 4.340 0.010 0.000 0.235 477 R C 0.632 176.802 176.300 -0.216 0.000 1.127 477 R CA 0.641 56.638 56.100 -0.172 0.000 0.968 477 R CB -0.340 29.883 30.300 -0.129 0.000 0.861 477 R HN 0.196 nan 8.270 nan 0.000 0.440 478 L N 0.000 121.010 121.223 -0.355 0.000 2.949 478 L HA 0.000 4.346 4.340 0.010 0.000 0.249 478 L CA 0.000 54.641 54.840 -0.333 0.000 0.813 478 L CB 0.000 41.753 42.059 -0.511 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502