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 1oed_1_D DATA FIRST_RESID 211 DATA SEQUENCE PLYFVVNVII PCLLFSFLTG LVFYLPTDSG EKMTLSISVL LSLTVFLLVI DATA SEQUENCE VELIPSTSSA VPLIGKYMLF TMIFVISSII ITVVVINTHH RSXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAMVIDHIL DATA SEQUENCE LCVFMLICII GTVSVFAGRL IELSQEG 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 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P C 0.000 177.200 177.300 -0.167 0.000 1.155 211 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 211 P CB 0.000 31.581 31.700 -0.199 0.000 0.726 212 L N 0.763 121.893 121.223 -0.155 0.000 2.872 212 L HA 0.271 4.611 4.340 -0.000 0.000 0.245 212 L C 0.970 178.001 176.870 0.268 0.000 1.211 212 L CA -0.214 54.673 54.840 0.079 0.000 1.013 212 L CB -0.167 41.956 42.059 0.106 0.000 1.326 212 L HN 0.441 nan 8.230 nan 0.000 0.525 213 Y N -1.574 118.786 120.300 0.100 0.000 2.519 213 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 213 Y C 2.128 178.100 175.900 0.121 0.000 1.128 213 Y CA 0.380 58.533 58.100 0.089 0.000 1.282 213 Y CB 0.283 38.792 38.460 0.082 0.000 1.027 213 Y HN 0.236 nan 8.280 nan 0.000 0.551 214 F N -1.091 118.954 119.950 0.158 0.000 2.622 214 F HA 0.022 4.549 4.527 -0.000 0.000 0.288 214 F C 2.005 177.852 175.800 0.078 0.000 1.120 214 F CA 0.233 58.289 58.000 0.094 0.000 1.423 214 F CB -0.097 38.940 39.000 0.061 0.000 1.127 214 F HN -0.219 nan 8.300 nan 0.000 0.588 215 V N -0.382 119.672 119.914 0.233 0.000 2.970 215 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 215 V C 1.734 177.863 176.094 0.059 0.000 1.100 215 V CA 1.636 64.026 62.300 0.151 0.000 1.122 215 V CB -0.264 31.653 31.823 0.157 0.000 0.721 215 V HN 0.207 nan 8.190 nan 0.000 0.483 216 V N 0.487 120.428 119.914 0.046 0.000 2.331 216 V HA -0.177 3.943 4.120 -0.000 0.000 0.242 216 V C 2.331 178.396 176.094 -0.048 0.000 1.034 216 V CA 2.409 64.720 62.300 0.019 0.000 1.027 216 V CB -0.811 31.035 31.823 0.037 0.000 0.667 216 V HN 0.709 nan 8.190 nan 0.000 0.457 217 N N -0.169 118.456 118.700 -0.125 0.000 2.244 217 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 217 N C 1.902 177.268 175.510 -0.240 0.000 1.016 217 N CA 1.234 54.172 53.050 -0.188 0.000 0.866 217 N CB 0.229 38.570 38.487 -0.244 0.000 0.980 217 N HN 0.314 nan 8.380 nan 0.000 0.430 218 V N 1.056 120.768 119.914 -0.337 0.000 2.453 218 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 218 V C 2.011 178.084 176.094 -0.035 0.000 1.048 218 V CA 1.177 63.327 62.300 -0.249 0.000 1.049 218 V CB -0.226 31.450 31.823 -0.245 0.000 0.672 218 V HN 0.265 nan 8.190 nan 0.000 0.457 219 I N -0.236 120.338 120.570 0.007 0.000 2.394 219 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 219 I C 2.205 178.372 176.117 0.082 0.000 1.136 219 I CA 1.627 62.977 61.300 0.084 0.000 1.425 219 I CB -0.214 37.833 38.000 0.079 0.000 1.079 219 I HN 0.277 nan 8.210 nan 0.000 0.425 220 I N 0.976 121.565 120.570 0.031 0.000 2.315 220 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 220 I C -0.438 175.717 176.117 0.064 0.000 1.117 220 I CA 1.098 62.418 61.300 0.033 0.000 1.404 220 I CB -1.520 36.474 38.000 -0.009 0.000 1.071 220 I HN 0.184 nan 8.210 nan 0.000 0.419 221 P HA -0.055 nan 4.420 nan 0.000 0.217 221 P C 1.651 179.095 177.300 0.239 0.000 1.151 221 P CA 1.369 64.526 63.100 0.094 0.000 0.828 221 P CB -0.135 31.576 31.700 0.018 0.000 0.788 222 C N -0.872 118.592 119.300 0.272 0.000 2.476 222 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 222 C C 2.921 178.113 174.990 0.336 0.000 1.274 222 C CA 0.312 59.621 59.018 0.486 0.000 1.713 222 C CB -1.758 26.319 27.740 0.563 0.000 2.039 222 C HN 0.140 nan 8.230 nan 0.000 0.484 223 L N 0.866 122.217 121.223 0.213 0.000 1.994 223 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 223 L C 2.544 179.502 176.870 0.147 0.000 1.071 223 L CA 1.596 56.518 54.840 0.137 0.000 0.745 223 L CB -0.811 41.310 42.059 0.103 0.000 0.892 223 L HN 0.369 nan 8.230 nan 0.000 0.431 224 L N -0.969 120.348 121.223 0.156 0.000 2.083 224 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 224 L C 2.560 179.577 176.870 0.245 0.000 1.083 224 L CA 1.397 56.333 54.840 0.160 0.000 0.752 224 L CB -0.749 41.372 42.059 0.104 0.000 0.899 224 L HN 0.208 nan 8.230 nan 0.000 0.433 225 F N 0.247 120.277 119.950 0.134 0.000 2.293 225 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 225 F C 2.418 178.279 175.800 0.102 0.000 1.086 225 F CA 0.949 59.025 58.000 0.126 0.000 1.375 225 F CB 0.028 39.118 39.000 0.151 0.000 1.045 225 F HN -0.064 nan 8.300 nan 0.000 0.516 226 S N 0.569 116.097 115.700 -0.286 0.000 2.382 226 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 226 S C 1.642 176.055 174.600 -0.312 0.000 1.027 226 S CA 1.219 59.155 58.200 -0.440 0.000 0.991 226 S CB -0.628 62.431 63.200 -0.234 0.000 0.823 226 S HN 0.509 nan 8.310 nan 0.000 0.469 227 F N 2.074 121.887 119.950 -0.227 0.000 2.186 227 F HA -0.007 4.519 4.527 -0.000 0.000 0.299 227 F C 1.815 177.498 175.800 -0.195 0.000 1.090 227 F CA 0.958 58.834 58.000 -0.206 0.000 1.307 227 F CB -0.263 38.669 39.000 -0.113 0.000 1.019 227 F HN 0.126 nan 8.300 nan 0.000 0.489 228 L N -0.686 120.586 121.223 0.083 0.000 2.017 228 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 228 L C 2.585 179.338 176.870 -0.194 0.000 1.073 228 L CA 2.003 56.867 54.840 0.040 0.000 0.745 228 L CB -1.434 40.738 42.059 0.188 0.000 0.894 228 L HN 0.257 nan 8.230 nan 0.000 0.432 229 T N -3.441 110.867 114.554 -0.410 0.000 2.896 229 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 229 T C 1.945 175.926 174.700 -1.198 0.000 1.050 229 T CA 0.777 62.286 62.100 -0.986 0.000 1.140 229 T CB -0.717 67.620 68.868 -0.885 0.000 0.877 229 T HN 0.343 nan 8.240 nan 0.000 0.457 230 G N 1.782 110.214 108.800 -0.614 0.000 2.421 230 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 230 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 230 G C 1.537 176.137 174.900 -0.499 0.000 1.171 230 G CA 0.536 45.274 45.100 -0.604 0.000 0.775 230 G HN 0.422 nan 8.290 nan 0.000 0.543 231 L N 0.226 121.191 121.223 -0.430 0.000 2.156 231 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 231 L C 2.948 179.804 176.870 -0.023 0.000 1.095 231 L CA 0.884 55.639 54.840 -0.142 0.000 0.770 231 L CB -0.569 41.506 42.059 0.027 0.000 0.914 231 L HN 0.185 nan 8.230 nan 0.000 0.439 232 V N -0.228 119.593 119.914 -0.155 0.000 2.307 232 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 232 V C 2.338 178.534 176.094 0.170 0.000 1.045 232 V CA 1.689 63.946 62.300 -0.071 0.000 1.024 232 V CB -0.261 31.412 31.823 -0.250 0.000 0.651 232 V HN 0.236 nan 8.190 nan 0.000 0.449 233 F N -1.142 118.912 119.950 0.172 0.000 2.084 233 F HA -0.195 4.331 4.527 -0.000 0.000 0.296 233 F C 2.308 178.234 175.800 0.209 0.000 1.111 233 F CA 1.990 60.075 58.000 0.142 0.000 1.224 233 F CB -0.620 38.472 39.000 0.154 0.000 0.991 233 F HN 0.159 nan 8.300 nan 0.000 0.471 234 Y N -0.156 120.200 120.300 0.093 0.000 2.439 234 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 234 Y C 2.178 178.088 175.900 0.016 0.000 1.130 234 Y CA 0.042 58.143 58.100 0.002 0.000 1.254 234 Y CB -0.065 38.331 38.460 -0.108 0.000 1.000 234 Y HN 0.075 nan 8.280 nan 0.000 0.554 235 L N 0.111 121.451 121.223 0.196 0.000 2.492 235 L HA -0.029 4.311 4.340 -0.000 0.000 0.223 235 L C -1.017 175.931 176.870 0.130 0.000 1.132 235 L CA -0.027 54.890 54.840 0.128 0.000 0.850 235 L CB -0.894 41.218 42.059 0.089 0.000 0.966 235 L HN 0.161 nan 8.230 nan 0.000 0.454 236 P HA -0.101 nan 4.420 nan 0.000 0.215 236 P C 1.661 179.014 177.300 0.088 0.000 1.160 236 P CA 1.228 64.440 63.100 0.186 0.000 0.869 236 P CB -0.021 31.824 31.700 0.242 0.000 0.782 237 T N -0.874 113.708 114.554 0.047 0.000 2.746 237 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 237 T C 1.598 176.290 174.700 -0.013 0.000 1.039 237 T CA 1.659 63.748 62.100 -0.018 0.000 1.142 237 T CB -0.932 67.882 68.868 -0.090 0.000 0.866 237 T HN -0.084 nan 8.240 nan 0.000 0.444 238 D N 0.230 120.633 120.400 0.006 0.000 2.194 238 D HA 0.093 4.733 4.640 -0.000 0.000 0.204 238 D C 0.505 176.818 176.300 0.021 0.000 0.964 238 D CA 0.701 54.708 54.000 0.011 0.000 0.846 238 D CB 0.197 41.014 40.800 0.028 0.000 0.962 238 D HN 0.339 nan 8.370 nan 0.000 0.490 239 S N -1.136 114.586 115.700 0.036 0.000 2.446 239 S HA 0.414 4.884 4.470 -0.000 0.000 0.230 239 S C 0.669 175.295 174.600 0.044 0.000 1.051 239 S CA -0.290 57.930 58.200 0.034 0.000 1.113 239 S CB 0.787 64.005 63.200 0.031 0.000 1.184 239 S HN 0.071 nan 8.310 nan 0.000 0.435 240 G N 1.993 110.820 108.800 0.044 0.000 2.464 240 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 240 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 240 G C 0.946 175.871 174.900 0.041 0.000 1.138 240 G CA 0.569 45.705 45.100 0.060 0.000 0.793 240 G HN 0.716 nan 8.290 nan 0.000 0.539 241 E N 1.169 121.386 120.200 0.028 0.000 2.331 241 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 241 E C 1.688 178.294 176.600 0.010 0.000 1.008 241 E CA 1.010 57.422 56.400 0.018 0.000 0.843 241 E CB -0.063 29.646 29.700 0.015 0.000 0.761 241 E HN 0.645 nan 8.360 nan 0.000 0.507 242 K N -0.646 119.757 120.400 0.005 0.000 2.570 242 K HA 0.142 4.462 4.320 -0.000 0.000 0.210 242 K C 1.215 177.791 176.600 -0.040 0.000 1.048 242 K CA -0.200 56.081 56.287 -0.011 0.000 1.167 242 K CB 0.229 32.726 32.500 -0.005 0.000 0.892 242 K HN 0.055 nan 8.250 nan 0.000 0.480 243 M N 0.923 120.499 119.600 -0.039 0.000 2.067 243 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 243 M C 2.483 178.737 176.300 -0.076 0.000 1.069 243 M CA 2.235 57.481 55.300 -0.090 0.000 1.117 243 M CB -0.359 32.238 32.600 -0.006 0.000 1.334 243 M HN 0.451 nan 8.290 nan 0.000 0.407 244 T N 0.397 114.936 114.554 -0.026 0.000 2.708 244 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 244 T C 1.676 176.357 174.700 -0.032 0.000 1.037 244 T CA 1.612 63.703 62.100 -0.016 0.000 1.146 244 T CB -0.318 68.545 68.868 -0.009 0.000 0.865 244 T HN 0.354 nan 8.240 nan 0.000 0.435 245 L N 1.211 122.414 121.223 -0.033 0.000 2.129 245 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 245 L C 2.535 179.373 176.870 -0.054 0.000 1.087 245 L CA 2.600 57.420 54.840 -0.033 0.000 0.757 245 L CB -1.277 40.768 42.059 -0.022 0.000 0.896 245 L HN 0.345 nan 8.230 nan 0.000 0.434 246 S N -0.826 114.823 115.700 -0.086 0.000 2.355 246 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 246 S C 2.054 176.583 174.600 -0.118 0.000 1.031 246 S CA 1.093 59.206 58.200 -0.146 0.000 0.993 246 S CB -0.461 62.555 63.200 -0.307 0.000 0.859 246 S HN 0.490 nan 8.310 nan 0.000 0.453 247 I N 2.479 123.003 120.570 -0.078 0.000 2.145 247 I HA -0.196 3.974 4.170 -0.000 0.000 0.244 247 I C 2.659 178.752 176.117 -0.040 0.000 1.075 247 I CA 2.197 63.481 61.300 -0.026 0.000 1.332 247 I CB -1.470 36.538 38.000 0.014 0.000 1.033 247 I HN 0.584 nan 8.210 nan 0.000 0.410 248 S N -0.057 115.615 115.700 -0.047 0.000 2.383 248 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 248 S C 2.017 176.563 174.600 -0.089 0.000 1.030 248 S CA 1.619 59.785 58.200 -0.056 0.000 1.002 248 S CB -0.986 62.187 63.200 -0.044 0.000 0.829 248 S HN 0.281 nan 8.310 nan 0.000 0.467 249 V N 2.034 121.895 119.914 -0.089 0.000 2.453 249 V HA -0.045 4.075 4.120 -0.000 0.000 0.247 249 V C 2.551 178.568 176.094 -0.127 0.000 1.048 249 V CA 1.545 63.779 62.300 -0.111 0.000 1.049 249 V CB -0.853 30.924 31.823 -0.076 0.000 0.672 249 V HN 0.483 nan 8.190 nan 0.000 0.457 250 L N -0.579 120.593 121.223 -0.085 0.000 2.046 250 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 250 L C 2.416 179.226 176.870 -0.100 0.000 1.077 250 L CA 1.545 56.348 54.840 -0.062 0.000 0.747 250 L CB -0.661 41.390 42.059 -0.013 0.000 0.896 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 L N -0.378 120.784 121.223 -0.103 0.000 1.976 251 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 251 L C 2.972 179.713 176.870 -0.215 0.000 1.071 251 L CA 1.679 56.450 54.840 -0.114 0.000 0.746 251 L CB -1.089 40.922 42.059 -0.080 0.000 0.890 251 L HN 0.388 nan 8.230 nan 0.000 0.432 252 S N 0.821 116.342 115.700 -0.300 0.000 2.359 252 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 252 S C 1.972 176.024 174.600 -0.914 0.000 1.039 252 S CA 1.558 59.369 58.200 -0.648 0.000 1.042 252 S CB -1.034 61.825 63.200 -0.567 0.000 0.915 252 S HN 0.286 nan 8.310 nan 0.000 0.439 253 L N 2.022 122.937 121.223 -0.513 0.000 2.353 253 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 253 L C 2.136 178.807 176.870 -0.331 0.000 1.133 253 L CA 1.886 56.492 54.840 -0.391 0.000 0.798 253 L CB -1.320 40.654 42.059 -0.142 0.000 0.922 253 L HN 0.431 nan 8.230 nan 0.000 0.445 254 T N -2.331 112.065 114.554 -0.263 0.000 3.044 254 T HA 0.001 4.351 4.350 -0.000 0.000 0.255 254 T C 1.828 176.469 174.700 -0.098 0.000 1.073 254 T CA 0.976 62.981 62.100 -0.159 0.000 1.125 254 T CB 0.232 69.041 68.868 -0.099 0.000 0.908 254 T HN 0.128 nan 8.240 nan 0.000 0.480 255 V N 0.953 120.810 119.914 -0.096 0.000 2.379 255 V HA 0.000 4.120 4.120 -0.000 0.000 0.245 255 V C 1.901 178.116 176.094 0.203 0.000 1.044 255 V CA 1.427 63.756 62.300 0.047 0.000 1.036 255 V CB -0.535 31.337 31.823 0.082 0.000 0.664 255 V HN 0.567 nan 8.190 nan 0.000 0.453 256 F N -0.496 119.408 119.950 -0.077 0.000 2.095 256 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 256 F C 2.220 177.952 175.800 -0.114 0.000 1.104 256 F CA 1.342 59.291 58.000 -0.084 0.000 1.232 256 F CB -0.247 38.702 39.000 -0.085 0.000 0.987 256 F HN 0.169 nan 8.300 nan 0.000 0.475 257 L N -0.047 121.190 121.223 0.023 0.000 2.072 257 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 257 L C 2.342 179.181 176.870 -0.052 0.000 1.079 257 L CA 0.901 55.681 54.840 -0.100 0.000 0.752 257 L CB -0.701 41.203 42.059 -0.260 0.000 0.906 257 L HN 0.202 nan 8.230 nan 0.000 0.436 258 L N -0.771 120.436 121.223 -0.027 0.000 2.191 258 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 258 L C 2.351 179.225 176.870 0.007 0.000 1.103 258 L CA 0.672 55.506 54.840 -0.011 0.000 0.769 258 L CB -0.469 41.587 42.059 -0.004 0.000 0.908 258 L HN 0.113 nan 8.230 nan 0.000 0.438 259 V N -0.374 119.554 119.914 0.024 0.000 2.788 259 V HA -0.127 3.992 4.120 -0.000 0.000 0.251 259 V C 2.201 178.308 176.094 0.020 0.000 1.068 259 V CA 1.001 63.314 62.300 0.022 0.000 1.090 259 V CB 0.047 31.885 31.823 0.025 0.000 0.710 259 V HN 0.302 nan 8.190 nan 0.000 0.467 260 I N -0.090 120.489 120.570 0.015 0.000 2.315 260 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 260 I C 2.278 178.428 176.117 0.054 0.000 1.117 260 I CA 1.042 62.361 61.300 0.032 0.000 1.404 260 I CB -0.334 37.665 38.000 -0.002 0.000 1.071 260 I HN 0.140 nan 8.210 nan 0.000 0.419 261 V N 1.000 120.924 119.914 0.017 0.000 2.720 261 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 261 V C 2.215 178.319 176.094 0.017 0.000 1.082 261 V CA 1.637 63.945 62.300 0.013 0.000 1.101 261 V CB -0.750 31.068 31.823 -0.008 0.000 0.693 261 V HN 0.473 nan 8.190 nan 0.000 0.479 262 E N 0.351 120.563 120.200 0.020 0.000 2.005 262 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 262 E C 2.272 178.885 176.600 0.021 0.000 0.987 262 E CA 1.124 57.533 56.400 0.015 0.000 0.814 262 E CB -0.312 29.396 29.700 0.014 0.000 0.772 262 E HN 0.406 nan 8.360 nan 0.000 0.453 263 L N 1.101 122.353 121.223 0.048 0.000 2.034 263 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 263 L C 2.788 179.685 176.870 0.045 0.000 1.077 263 L CA 1.300 56.185 54.840 0.075 0.000 0.769 263 L CB -1.037 41.110 42.059 0.148 0.000 0.890 263 L HN 0.319 nan 8.230 nan 0.000 0.435 264 I N -2.698 117.915 120.570 0.071 0.000 2.394 264 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 264 I C -0.651 175.408 176.117 -0.098 0.000 1.136 264 I CA 0.951 62.217 61.300 -0.057 0.000 1.425 264 I CB -2.447 35.597 38.000 0.073 0.000 1.079 264 I HN 0.091 nan 8.210 nan 0.000 0.425 265 P HA -0.121 nan 4.420 nan 0.000 0.215 265 P C 2.000 179.262 177.300 -0.063 0.000 1.157 265 P CA 2.486 65.556 63.100 -0.050 0.000 0.863 265 P CB -0.349 31.335 31.700 -0.027 0.000 0.787 266 S N -1.637 114.030 115.700 -0.053 0.000 2.382 266 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 266 S C 2.191 176.743 174.600 -0.080 0.000 1.027 266 S CA 1.931 60.099 58.200 -0.053 0.000 0.991 266 S CB -1.997 61.183 63.200 -0.033 0.000 0.823 266 S HN 0.127 nan 8.310 nan 0.000 0.469 267 T N 2.417 116.897 114.554 -0.123 0.000 2.701 267 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 267 T C 2.241 176.838 174.700 -0.171 0.000 1.040 267 T CA 2.178 64.169 62.100 -0.181 0.000 1.147 267 T CB -0.912 67.744 68.868 -0.353 0.000 0.865 267 T HN 0.766 nan 8.240 nan 0.000 0.426 268 S N 0.327 115.921 115.700 -0.177 0.000 2.359 268 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 268 S C 2.425 176.964 174.600 -0.103 0.000 1.035 268 S CA 1.824 59.938 58.200 -0.142 0.000 1.018 268 S CB -0.970 62.156 63.200 -0.125 0.000 0.876 268 S HN 0.380 nan 8.310 nan 0.000 0.448 269 S N 1.423 117.072 115.700 -0.086 0.000 2.423 269 S HA 0.206 4.676 4.470 -0.000 0.000 0.231 269 S C 2.119 176.683 174.600 -0.061 0.000 1.014 269 S CA 0.847 59.007 58.200 -0.065 0.000 0.965 269 S CB -0.659 62.509 63.200 -0.053 0.000 0.785 269 S HN 0.752 nan 8.310 nan 0.000 0.495 270 A N 0.875 123.654 122.820 -0.068 0.000 1.855 270 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 270 A C 1.028 178.575 177.584 -0.062 0.000 1.195 270 A CA 0.995 52.996 52.037 -0.059 0.000 0.610 270 A CB -0.443 18.522 19.000 -0.060 0.000 0.837 270 A HN 0.514 nan 8.150 nan 0.000 0.444 271 V N -1.720 118.147 119.914 -0.079 0.000 2.347 271 V HA 0.543 4.663 4.120 -0.000 0.000 0.280 271 V C -3.071 172.973 176.094 -0.084 0.000 1.021 271 V CA -2.923 59.330 62.300 -0.078 0.000 0.847 271 V CB 1.018 32.787 31.823 -0.090 0.000 0.990 271 V HN 0.160 nan 8.190 nan 0.000 0.444 272 P HA 0.601 nan 4.420 nan 0.000 0.274 272 P C -0.691 176.556 177.300 -0.088 0.000 1.231 272 P CA -0.208 62.846 63.100 -0.078 0.000 0.790 272 P CB 1.783 33.443 31.700 -0.067 0.000 0.951 273 L N 1.084 122.244 121.223 -0.105 0.000 2.963 273 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 273 L C -1.404 175.358 176.870 -0.181 0.000 1.078 273 L CA -0.914 53.847 54.840 -0.131 0.000 0.970 273 L CB 1.166 43.154 42.059 -0.119 0.000 1.564 273 L HN 0.156 nan 8.230 nan 0.000 0.381 274 I N 1.498 121.896 120.570 -0.286 0.000 2.441 274 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 274 I C 1.434 177.331 176.117 -0.367 0.000 1.049 274 I CA 0.464 61.540 61.300 -0.373 0.000 1.381 274 I CB 1.494 39.140 38.000 -0.590 0.000 1.409 274 I HN 0.802 nan 8.210 nan 0.000 0.523 275 G N 5.599 114.249 108.800 -0.250 0.000 2.422 275 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 275 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 275 G C 1.555 176.328 174.900 -0.212 0.000 1.146 275 G CA 0.723 45.712 45.100 -0.184 0.000 0.769 275 G HN 0.809 nan 8.290 nan 0.000 0.547 276 K N -0.339 119.916 120.400 -0.241 0.000 2.103 276 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 276 K C 2.019 178.286 176.600 -0.554 0.000 1.048 276 K CA 1.418 57.581 56.287 -0.206 0.000 0.930 276 K CB -0.691 31.795 32.500 -0.024 0.000 0.716 276 K HN 0.506 nan 8.250 nan 0.000 0.444 277 Y N 0.212 120.114 120.300 -0.663 0.000 2.509 277 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 277 Y C 2.279 177.786 175.900 -0.655 0.000 1.133 277 Y CA -0.364 57.228 58.100 -0.846 0.000 1.283 277 Y CB -0.022 38.247 38.460 -0.318 0.000 1.001 277 Y HN 0.063 nan 8.280 nan 0.000 0.555 278 M N -0.350 119.081 119.600 -0.282 0.000 2.334 278 M HA -0.083 4.397 4.480 -0.000 0.000 0.266 278 M C 2.059 178.300 176.300 -0.097 0.000 1.082 278 M CA 1.071 56.288 55.300 -0.139 0.000 1.141 278 M CB -0.888 31.650 32.600 -0.103 0.000 1.380 278 M HN 0.367 nan 8.290 nan 0.000 0.440 279 L N -0.743 120.394 121.223 -0.144 0.000 2.083 279 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 279 L C 2.411 179.456 176.870 0.291 0.000 1.083 279 L CA 1.381 56.264 54.840 0.071 0.000 0.752 279 L CB -0.862 41.283 42.059 0.143 0.000 0.899 279 L HN 0.199 nan 8.230 nan 0.000 0.433 280 F N 0.315 120.321 119.950 0.093 0.000 2.102 280 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 280 F C 2.997 178.882 175.800 0.142 0.000 1.105 280 F CA 1.107 59.173 58.000 0.110 0.000 1.239 280 F CB -1.074 37.984 39.000 0.097 0.000 0.991 280 F HN 0.244 nan 8.300 nan 0.000 0.474 281 T N -0.300 114.407 114.554 0.256 0.000 2.720 281 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 281 T C 1.818 176.540 174.700 0.037 0.000 1.037 281 T CA 1.557 63.719 62.100 0.103 0.000 1.144 281 T CB -0.777 68.118 68.868 0.045 0.000 0.864 281 T HN 0.493 nan 8.240 nan 0.000 0.444 282 M N 2.271 121.919 119.600 0.080 0.000 2.067 282 M HA 0.002 4.482 4.480 -0.000 0.000 0.260 282 M C 2.478 178.849 176.300 0.118 0.000 1.069 282 M CA 2.137 57.476 55.300 0.066 0.000 1.117 282 M CB -0.846 31.793 32.600 0.064 0.000 1.334 282 M HN 0.458 nan 8.290 nan 0.000 0.407 283 I N -0.545 120.134 120.570 0.182 0.000 2.076 283 I HA -0.220 3.950 4.170 -0.000 0.000 0.237 283 I C 2.749 179.036 176.117 0.285 0.000 1.059 283 I CA 2.074 63.494 61.300 0.200 0.000 1.317 283 I CB -1.379 36.739 38.000 0.196 0.000 1.037 283 I HN 0.484 nan 8.210 nan 0.000 0.398 284 F N 1.912 121.940 119.950 0.130 0.000 2.063 284 F HA -0.278 4.248 4.527 -0.000 0.000 0.298 284 F C 2.638 178.542 175.800 0.173 0.000 1.109 284 F CA 2.015 60.098 58.000 0.137 0.000 1.212 284 F CB -0.348 38.742 39.000 0.150 0.000 0.973 284 F HN 0.049 nan 8.300 nan 0.000 0.480 285 V N 1.714 121.738 119.914 0.184 0.000 2.407 285 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 285 V C 2.057 178.258 176.094 0.179 0.000 1.055 285 V CA 2.132 64.407 62.300 -0.042 0.000 1.049 285 V CB -0.472 31.209 31.823 -0.237 0.000 0.662 285 V HN 0.483 nan 8.190 nan 0.000 0.455 286 I N 0.415 121.094 120.570 0.181 0.000 2.761 286 I HA -0.106 4.064 4.170 -0.000 0.000 0.261 286 I C 2.443 178.673 176.117 0.188 0.000 1.198 286 I CA 1.327 62.717 61.300 0.150 0.000 1.482 286 I CB -0.204 37.865 38.000 0.115 0.000 1.100 286 I HN 0.522 nan 8.210 nan 0.000 0.445 287 S N -0.164 115.690 115.700 0.257 0.000 2.421 287 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 287 S C 2.159 176.925 174.600 0.276 0.000 1.035 287 S CA 0.638 58.972 58.200 0.223 0.000 0.953 287 S CB -0.487 62.828 63.200 0.190 0.000 0.810 287 S HN 0.472 nan 8.310 nan 0.000 0.497 288 S N 2.578 118.535 115.700 0.428 0.000 2.368 288 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 288 S C 1.873 176.737 174.600 0.439 0.000 1.030 288 S CA 0.879 59.400 58.200 0.536 0.000 0.999 288 S CB -0.795 63.026 63.200 1.035 0.000 0.844 288 S HN 0.371 nan 8.310 nan 0.000 0.459 289 I N 3.197 123.967 120.570 0.333 0.000 2.226 289 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 289 I C 2.515 178.733 176.117 0.168 0.000 1.100 289 I CA 1.244 62.663 61.300 0.199 0.000 1.374 289 I CB -1.069 37.005 38.000 0.123 0.000 1.057 289 I HN 0.544 nan 8.210 nan 0.000 0.413 290 I N -1.894 118.774 120.570 0.164 0.000 2.500 290 I HA -0.138 4.032 4.170 -0.000 0.000 0.252 290 I C 2.380 178.573 176.117 0.126 0.000 1.142 290 I CA 1.178 62.552 61.300 0.122 0.000 1.451 290 I CB -0.534 37.526 38.000 0.100 0.000 1.093 290 I HN -0.043 nan 8.210 nan 0.000 0.430 291 I N 2.598 123.268 120.570 0.166 0.000 2.226 291 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 291 I C 2.970 179.231 176.117 0.241 0.000 1.100 291 I CA 2.048 63.449 61.300 0.169 0.000 1.374 291 I CB -0.887 37.240 38.000 0.211 0.000 1.057 291 I HN 0.454 nan 8.210 nan 0.000 0.413 292 T N -0.548 114.179 114.554 0.289 0.000 2.652 292 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 292 T C 1.895 176.690 174.700 0.158 0.000 1.039 292 T CA 1.655 63.909 62.100 0.256 0.000 1.153 292 T CB -1.161 67.833 68.868 0.210 0.000 0.863 292 T HN 0.138 nan 8.240 nan 0.000 0.428 293 V N 1.464 121.450 119.914 0.120 0.000 2.282 293 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 293 V C 2.977 179.100 176.094 0.047 0.000 1.057 293 V CA 1.962 64.308 62.300 0.077 0.000 1.032 293 V CB -0.844 31.025 31.823 0.077 0.000 0.645 293 V HN 0.455 nan 8.190 nan 0.000 0.447 294 V N 0.356 120.302 119.914 0.054 0.000 2.407 294 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 294 V C 2.489 178.580 176.094 -0.006 0.000 1.041 294 V CA 1.780 64.093 62.300 0.021 0.000 1.040 294 V CB -0.179 31.652 31.823 0.013 0.000 0.671 294 V HN 0.576 nan 8.190 nan 0.000 0.455 295 V N 0.261 120.200 119.914 0.041 0.000 2.913 295 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 295 V C 2.104 178.187 176.094 -0.019 0.000 1.098 295 V CA 2.114 64.429 62.300 0.025 0.000 1.121 295 V CB -1.015 31.058 31.823 0.417 0.000 0.714 295 V HN 0.628 nan 8.190 nan 0.000 0.487 296 I N -1.520 119.063 120.570 0.021 0.000 2.339 296 I HA 0.037 4.207 4.170 -0.000 0.000 0.245 296 I C 2.413 178.155 176.117 -0.625 0.000 1.096 296 I CA 1.623 62.808 61.300 -0.192 0.000 1.408 296 I CB -0.848 37.010 38.000 -0.238 0.000 1.092 296 I HN 0.162 nan 8.210 nan 0.000 0.423 297 N N 1.278 119.810 118.700 -0.280 0.000 2.166 297 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 297 N C 1.894 177.404 175.510 0.001 0.000 1.019 297 N CA 2.038 55.064 53.050 -0.041 0.000 0.856 297 N CB -0.521 37.994 38.487 0.048 0.000 0.993 297 N HN 0.423 nan 8.380 nan 0.000 0.426 298 T N -0.161 114.364 114.554 -0.049 0.000 2.746 298 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 298 T C 1.489 176.163 174.700 -0.043 0.000 1.039 298 T CA 1.290 63.354 62.100 -0.060 0.000 1.142 298 T CB -0.200 68.593 68.868 -0.125 0.000 0.866 298 T HN 0.419 nan 8.240 nan 0.000 0.444 299 H N -0.148 118.903 119.070 -0.031 0.000 2.256 299 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 299 H C 2.290 177.669 175.328 0.085 0.000 1.062 299 H CA 1.909 57.961 56.048 0.007 0.000 1.283 299 H CB -0.195 29.542 29.762 -0.041 0.000 1.379 299 H HN 0.556 nan 8.280 nan 0.000 0.493 300 H N -0.437 118.752 119.070 0.198 0.000 2.267 300 H HA -0.252 4.304 4.556 -0.000 0.000 0.291 300 H C 2.506 177.880 175.328 0.076 0.000 1.094 300 H CA 1.350 57.463 56.048 0.108 0.000 1.227 300 H CB -0.022 29.791 29.762 0.084 0.000 1.351 300 H HN 0.155 nan 8.280 nan 0.000 0.483 301 R N 1.903 122.532 120.500 0.216 0.000 2.083 301 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 301 R C 1.381 177.735 176.300 0.089 0.000 1.137 301 R CA 1.360 57.530 56.100 0.117 0.000 0.951 301 R CB -0.694 29.651 30.300 0.076 0.000 0.851 301 R HN 0.074 nan 8.270 nan 0.000 0.434 404 M N -0.711 118.707 119.600 -0.303 0.000 2.800 404 M HA 0.116 4.596 4.480 -0.000 0.000 0.257 404 M C 1.744 177.251 176.300 -1.322 0.000 1.309 404 M CA 1.112 56.021 55.300 -0.651 0.000 1.202 404 M CB 0.255 32.634 32.600 -0.368 0.000 1.273 404 M HN 0.126 nan 8.290 nan 0.000 0.528 405 V N 1.253 120.808 119.914 -0.600 0.000 2.343 405 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 405 V C 2.362 178.346 176.094 -0.185 0.000 1.051 405 V CA 1.389 63.525 62.300 -0.272 0.000 1.036 405 V CB -0.568 31.215 31.823 -0.066 0.000 0.654 405 V HN 0.363 nan 8.190 nan 0.000 0.451 406 I N 0.600 121.056 120.570 -0.190 0.000 2.226 406 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 406 I C 2.397 178.426 176.117 -0.147 0.000 1.100 406 I CA 2.083 63.303 61.300 -0.134 0.000 1.374 406 I CB -1.270 36.666 38.000 -0.108 0.000 1.057 406 I HN 0.437 nan 8.210 nan 0.000 0.413 407 D N 0.312 120.594 120.400 -0.197 0.000 2.123 407 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 407 D C 2.164 178.473 176.300 0.015 0.000 0.992 407 D CA 1.657 55.580 54.000 -0.129 0.000 0.833 407 D CB -0.125 40.594 40.800 -0.136 0.000 0.954 407 D HN 0.480 nan 8.370 nan 0.000 0.455 408 H N -0.126 118.897 119.070 -0.078 0.000 2.289 408 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 408 H C 2.424 177.692 175.328 -0.099 0.000 1.091 408 H CA 1.465 57.468 56.048 -0.075 0.000 1.274 408 H CB -0.326 29.397 29.762 -0.065 0.000 1.364 408 H HN 0.386 nan 8.280 nan 0.000 0.490 409 I N -0.848 119.733 120.570 0.019 0.000 2.406 409 I HA -0.142 4.028 4.170 -0.000 0.000 0.249 409 I C 1.899 177.891 176.117 -0.209 0.000 1.122 409 I CA 1.164 62.391 61.300 -0.121 0.000 1.431 409 I CB -0.233 37.667 38.000 -0.166 0.000 1.087 409 I HN 0.129 nan 8.210 nan 0.000 0.424 410 L N 0.673 121.814 121.223 -0.136 0.000 2.109 410 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 410 L C 2.749 179.635 176.870 0.028 0.000 1.086 410 L CA 1.155 55.950 54.840 -0.076 0.000 0.760 410 L CB -0.674 41.308 42.059 -0.129 0.000 0.910 410 L HN 0.390 nan 8.230 nan 0.000 0.437 411 L N -0.475 120.762 121.223 0.022 0.000 2.056 411 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 411 L C 2.527 179.413 176.870 0.026 0.000 1.078 411 L CA 1.451 56.334 54.840 0.070 0.000 0.749 411 L CB -0.515 41.577 42.059 0.055 0.000 0.901 411 L HN 0.450 nan 8.230 nan 0.000 0.433 412 C N -1.682 117.599 119.300 -0.032 0.000 2.495 412 C HA -0.001 4.459 4.460 -0.000 0.000 0.275 412 C C 2.733 177.665 174.990 -0.097 0.000 1.392 412 C CA -0.203 58.773 59.018 -0.070 0.000 1.766 412 C CB -0.178 27.512 27.740 -0.084 0.000 1.933 412 C HN 0.276 nan 8.230 nan 0.000 0.519 413 V N 0.219 120.050 119.914 -0.139 0.000 2.256 413 V HA -0.150 3.970 4.120 -0.000 0.000 0.240 413 V C 2.040 178.145 176.094 0.018 0.000 1.036 413 V CA 1.843 64.023 62.300 -0.201 0.000 1.008 413 V CB -0.825 30.640 31.823 -0.597 0.000 0.648 413 V HN 0.570 nan 8.190 nan 0.000 0.453 414 F N -0.042 119.859 119.950 -0.082 0.000 2.063 414 F HA -0.359 4.168 4.527 -0.000 0.000 0.298 414 F C 2.514 178.284 175.800 -0.049 0.000 1.109 414 F CA 2.174 60.158 58.000 -0.025 0.000 1.212 414 F CB -0.033 38.992 39.000 0.043 0.000 0.973 414 F HN 0.102 nan 8.300 nan 0.000 0.480 415 M N 0.142 119.679 119.600 -0.106 0.000 2.149 415 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 415 M C 2.064 178.272 176.300 -0.155 0.000 1.064 415 M CA 1.557 56.720 55.300 -0.229 0.000 1.102 415 M CB -0.448 32.063 32.600 -0.147 0.000 1.369 415 M HN 0.294 nan 8.290 nan 0.000 0.408 416 L N -0.564 120.604 121.223 -0.091 0.000 2.095 416 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 416 L C 2.246 179.072 176.870 -0.074 0.000 1.080 416 L CA 0.948 55.742 54.840 -0.076 0.000 0.759 416 L CB -0.451 41.570 42.059 -0.063 0.000 0.914 416 L HN 0.280 nan 8.230 nan 0.000 0.439 417 I N -0.867 119.674 120.570 -0.049 0.000 2.439 417 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 417 I C 2.513 178.585 176.117 -0.076 0.000 1.139 417 I CA 0.631 61.891 61.300 -0.068 0.000 1.438 417 I CB -0.312 37.673 38.000 -0.026 0.000 1.085 417 I HN 0.348 nan 8.210 nan 0.000 0.427 418 C N 0.737 119.992 119.300 -0.074 0.000 2.440 418 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 418 C C 2.681 177.601 174.990 -0.116 0.000 1.295 418 C CA 0.459 59.405 59.018 -0.121 0.000 1.738 418 C CB -0.766 26.764 27.740 -0.350 0.000 1.987 418 C HN 0.413 nan 8.230 nan 0.000 0.492 419 I N 0.694 121.190 120.570 -0.123 0.000 2.130 419 I HA -0.144 4.026 4.170 -0.000 0.000 0.234 419 I C 2.430 178.500 176.117 -0.078 0.000 1.067 419 I CA 1.268 62.513 61.300 -0.091 0.000 1.339 419 I CB -0.489 37.458 38.000 -0.088 0.000 1.073 419 I HN 0.140 nan 8.210 nan 0.000 0.405 420 I N 1.297 121.815 120.570 -0.087 0.000 2.145 420 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 420 I C 2.638 178.689 176.117 -0.109 0.000 1.075 420 I CA 2.225 63.470 61.300 -0.092 0.000 1.332 420 I CB -2.101 35.845 38.000 -0.090 0.000 1.033 420 I HN 0.336 nan 8.210 nan 0.000 0.410 421 G N -0.829 107.891 108.800 -0.133 0.000 2.408 421 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 421 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 421 G C 1.763 176.629 174.900 -0.056 0.000 1.150 421 G CA 1.226 46.248 45.100 -0.131 0.000 0.776 421 G HN 0.335 nan 8.290 nan 0.000 0.542 422 T N 0.188 114.713 114.554 -0.047 0.000 2.777 422 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 422 T C 2.593 177.313 174.700 0.033 0.000 1.040 422 T CA 1.314 63.410 62.100 -0.006 0.000 1.141 422 T CB -0.165 68.692 68.868 -0.020 0.000 0.868 422 T HN 0.030 nan 8.240 nan 0.000 0.444 423 V N 1.044 120.948 119.914 -0.018 0.000 2.307 423 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 423 V C 2.745 178.736 176.094 -0.171 0.000 1.045 423 V CA 2.018 64.279 62.300 -0.065 0.000 1.024 423 V CB -0.784 30.964 31.823 -0.126 0.000 0.651 423 V HN 0.417 nan 8.190 nan 0.000 0.449 424 S N -0.184 115.431 115.700 -0.142 0.000 2.382 424 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 424 S C 1.989 176.558 174.600 -0.052 0.000 1.027 424 S CA 1.405 59.516 58.200 -0.148 0.000 0.991 424 S CB -0.172 63.019 63.200 -0.017 0.000 0.823 424 S HN 0.376 nan 8.310 nan 0.000 0.469 425 V N 1.855 121.778 119.914 0.016 0.000 2.427 425 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 425 V C 1.763 177.939 176.094 0.136 0.000 1.051 425 V CA 1.584 63.925 62.300 0.069 0.000 1.048 425 V CB -0.744 31.116 31.823 0.061 0.000 0.666 425 V HN 0.642 nan 8.190 nan 0.000 0.456 426 F N 1.615 121.533 119.950 -0.053 0.000 2.126 426 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 426 F C 2.327 178.088 175.800 -0.065 0.000 1.096 426 F CA 1.304 59.271 58.000 -0.056 0.000 1.255 426 F CB -0.198 38.764 39.000 -0.064 0.000 0.997 426 F HN 0.167 nan 8.300 nan 0.000 0.479 427 A N 0.623 123.310 122.820 -0.222 0.000 2.019 427 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 427 A C 2.286 179.845 177.584 -0.042 0.000 1.164 427 A CA 1.675 53.479 52.037 -0.390 0.000 0.644 427 A CB -1.573 17.011 19.000 -0.694 0.000 0.805 427 A HN 0.570 nan 8.150 nan 0.000 0.449 428 G N -1.267 107.550 108.800 0.027 0.000 2.411 428 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 428 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 428 G C 1.705 176.644 174.900 0.064 0.000 1.166 428 G CA 0.329 45.440 45.100 0.019 0.000 0.802 428 G HN 0.308 nan 8.290 nan 0.000 0.533 429 R N 0.128 120.710 120.500 0.137 0.000 2.082 429 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 429 R C 2.570 178.954 176.300 0.140 0.000 1.136 429 R CA 1.411 57.588 56.100 0.129 0.000 0.935 429 R CB -1.309 29.072 30.300 0.136 0.000 0.842 429 R HN 0.444 nan 8.270 nan 0.000 0.430 430 L N 0.754 122.156 121.223 0.299 0.000 2.083 430 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 430 L C 2.136 179.116 176.870 0.183 0.000 1.083 430 L CA 1.646 56.657 54.840 0.286 0.000 0.752 430 L CB -0.371 42.179 42.059 0.818 0.000 0.899 430 L HN 0.131 nan 8.230 nan 0.000 0.433 431 I N -0.618 120.039 120.570 0.145 0.000 2.676 431 I HA -0.171 3.999 4.170 -0.000 0.000 0.259 431 I C 2.210 178.359 176.117 0.053 0.000 1.194 431 I CA 0.727 62.069 61.300 0.070 0.000 1.473 431 I CB -0.105 37.849 38.000 -0.077 0.000 1.096 431 I HN 0.349 nan 8.210 nan 0.000 0.443 432 E N 0.878 121.111 120.200 0.055 0.000 2.112 432 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 432 E C 2.062 178.692 176.600 0.048 0.000 0.979 432 E CA 0.630 57.058 56.400 0.046 0.000 0.814 432 E CB -0.116 29.611 29.700 0.044 0.000 0.762 432 E HN 0.475 nan 8.360 nan 0.000 0.460 433 L N -0.351 120.904 121.223 0.053 0.000 2.012 433 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 433 L C 2.323 179.220 176.870 0.046 0.000 1.073 433 L CA 2.117 56.980 54.840 0.039 0.000 0.748 433 L CB -0.598 41.480 42.059 0.032 0.000 0.891 433 L HN 0.097 nan 8.230 nan 0.000 0.431 434 S N -0.955 114.784 115.700 0.065 0.000 2.368 434 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 434 S C 2.066 176.704 174.600 0.065 0.000 1.029 434 S CA 1.382 59.623 58.200 0.069 0.000 0.988 434 S CB -0.361 62.895 63.200 0.092 0.000 0.838 434 S HN 0.657 nan 8.310 nan 0.000 0.462 435 Q N 0.309 120.150 119.800 0.069 0.000 2.084 435 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 435 Q C 1.898 177.927 176.000 0.048 0.000 0.978 435 Q CA 1.727 57.569 55.803 0.065 0.000 0.844 435 Q CB -0.175 28.602 28.738 0.065 0.000 0.898 435 Q HN 0.671 nan 8.270 nan 0.000 0.426 436 E N -0.348 119.876 120.200 0.041 0.000 2.110 436 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 436 E C 0.921 177.538 176.600 0.028 0.000 0.988 436 E CA 0.752 57.171 56.400 0.031 0.000 0.804 436 E CB -0.169 29.547 29.700 0.026 0.000 0.745 436 E HN 0.339 nan 8.360 nan 0.000 0.458 437 G N 0.000 108.818 108.800 0.030 0.000 5.446 437 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 437 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 437 G CA 0.000 45.116 45.100 0.026 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925