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 1ue0_1_B DATA FIRST_RESID 202 DATA SEQUENCE DPSVYVRFPL KEPKKLGLEK ASLLIWTTTP WTLPGNVAAA VHPEYTYAAF DATA SEQUENCE QVGDEALILE EGLGRKLLGE GTQVLKTFPG KALEGLPYTP PYPQALEKGY DATA SEQUENCE FVVLADYVSQ EDGTGIVHQA PAFGAEDLET ARVYGLPLLK TVDEEGKLLV DATA SEQUENCE EPFKGLYFRE ANRAILRDLR GRGFLFKEES 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.315 176.300 0.025 0.000 2.045 202 D CA 0.000 54.015 54.000 0.025 0.000 0.868 202 D CB 0.000 40.815 40.800 0.025 0.000 0.688 203 P HA 0.282 nan 4.420 nan 0.000 0.275 203 P C 0.015 177.315 177.300 0.000 0.000 1.227 203 P CA 0.031 63.151 63.100 0.033 0.000 0.781 203 P CB 1.213 32.937 31.700 0.041 0.000 0.906 204 S N 1.443 117.150 115.700 0.012 0.000 2.617 204 S HA 0.507 4.977 4.470 0.000 0.000 0.269 204 S C 0.284 174.824 174.600 -0.099 0.000 1.292 204 S CA -0.636 57.488 58.200 -0.127 0.000 1.010 204 S CB 0.930 64.110 63.200 -0.035 0.000 0.944 204 S HN 0.529 nan 8.310 nan 0.000 0.536 205 V N -0.665 119.077 119.914 -0.287 0.000 2.876 205 V HA 0.643 4.763 4.120 0.000 0.000 0.312 205 V C -1.721 174.282 176.094 -0.151 0.000 1.085 205 V CA -1.234 61.004 62.300 -0.102 0.000 0.945 205 V CB 0.829 32.627 31.823 -0.041 0.000 1.017 205 V HN 0.882 nan 8.190 nan 0.000 0.428 206 Y N 2.075 122.496 120.300 0.202 0.000 2.335 206 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 206 Y C 0.219 176.230 175.900 0.185 0.000 0.987 206 Y CA -0.465 57.792 58.100 0.263 0.000 1.140 206 Y CB 1.937 40.643 38.460 0.411 0.000 1.173 206 Y HN 0.589 nan 8.280 nan 0.000 0.486 207 V N 4.660 124.686 119.914 0.186 0.000 2.628 207 V HA 0.512 4.632 4.120 0.000 0.000 0.306 207 V C -0.245 175.907 176.094 0.097 0.000 1.045 207 V CA -1.424 60.967 62.300 0.151 0.000 0.905 207 V CB 1.982 33.846 31.823 0.068 0.000 0.997 207 V HN 0.673 nan 8.190 nan 0.000 0.436 208 R N 2.875 123.499 120.500 0.208 0.000 2.357 208 R HA 0.492 4.832 4.340 0.000 0.000 0.296 208 R C -1.414 175.137 176.300 0.418 0.000 1.052 208 R CA -0.362 55.834 56.100 0.159 0.000 0.988 208 R CB 0.825 31.159 30.300 0.056 0.000 1.025 208 R HN 0.444 nan 8.270 nan 0.000 0.469 209 F N 3.521 123.475 119.950 0.006 0.000 2.443 209 F HA 0.343 4.870 4.527 0.000 0.000 0.369 209 F C -2.056 173.758 175.800 0.025 0.000 1.090 209 F CA -3.564 54.441 58.000 0.008 0.000 1.129 209 F CB 1.179 39.989 39.000 -0.316 0.000 1.367 209 F HN 0.219 nan 8.300 nan 0.000 0.465 210 P HA 0.065 nan 4.420 nan 0.000 0.265 210 P C -0.047 177.340 177.300 0.144 0.000 1.193 210 P CA 0.043 63.192 63.100 0.082 0.000 0.765 210 P CB 0.663 32.343 31.700 -0.033 0.000 0.823 211 L N 3.567 124.859 121.223 0.115 0.000 2.456 211 L HA 0.088 4.428 4.340 0.000 0.000 0.272 211 L C 1.762 178.681 176.870 0.082 0.000 1.189 211 L CA 0.127 55.041 54.840 0.124 0.000 0.846 211 L CB 0.201 42.310 42.059 0.083 0.000 1.111 211 L HN 0.467 nan 8.230 nan 0.000 0.475 212 K N 1.209 121.655 120.400 0.077 0.000 2.217 212 K HA -0.008 4.312 4.320 0.000 0.000 0.202 212 K C 0.045 176.660 176.600 0.024 0.000 1.051 212 K CA 0.984 57.292 56.287 0.035 0.000 0.952 212 K CB 0.309 32.818 32.500 0.015 0.000 0.736 212 K HN 0.507 nan 8.250 nan 0.000 0.453 213 E N 0.121 120.338 120.200 0.028 0.000 3.117 213 E HA 0.102 4.452 4.350 0.000 0.000 0.262 213 E C -2.186 174.427 176.600 0.022 0.000 1.202 213 E CA -1.414 54.997 56.400 0.018 0.000 0.853 213 E CB 1.520 31.226 29.700 0.010 0.000 1.426 213 E HN 0.036 nan 8.360 nan 0.000 0.387 214 P HA -0.205 nan 4.420 nan 0.000 0.221 214 P C 1.006 178.323 177.300 0.029 0.000 1.145 214 P CA 1.011 64.129 63.100 0.031 0.000 0.795 214 P CB 0.225 31.944 31.700 0.032 0.000 0.775 215 K N -0.035 120.378 120.400 0.022 0.000 2.365 215 K HA -0.052 4.268 4.320 0.000 0.000 0.199 215 K C 1.941 178.552 176.600 0.019 0.000 1.045 215 K CA 0.750 57.049 56.287 0.020 0.000 0.962 215 K CB -0.294 32.215 32.500 0.015 0.000 0.759 215 K HN -0.093 nan 8.250 nan 0.000 0.469 216 K N 0.861 121.268 120.400 0.013 0.000 2.280 216 K HA 0.053 4.374 4.320 0.000 0.000 0.202 216 K C 1.197 177.803 176.600 0.008 0.000 1.047 216 K CA 0.714 57.004 56.287 0.005 0.000 0.942 216 K CB 0.164 32.661 32.500 -0.006 0.000 0.739 216 K HN 0.143 nan 8.250 nan 0.000 0.457 217 L N -0.762 120.474 121.223 0.022 0.000 2.857 217 L HA 0.287 4.628 4.340 0.000 0.000 0.249 217 L C 0.506 177.425 176.870 0.081 0.000 1.172 217 L CA 0.676 55.547 54.840 0.052 0.000 0.980 217 L CB -0.269 41.821 42.059 0.052 0.000 1.299 217 L HN 0.373 nan 8.230 nan 0.000 0.535 218 G N 1.432 110.263 108.800 0.052 0.000 2.305 218 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 218 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 218 G C 0.118 175.049 174.900 0.051 0.000 1.036 218 G CA 0.585 45.713 45.100 0.046 0.000 0.887 218 G HN 0.335 nan 8.290 nan 0.000 0.505 219 L N -1.566 119.690 121.223 0.054 0.000 2.256 219 L HA 0.849 5.189 4.340 0.000 0.000 0.261 219 L C 0.276 177.169 176.870 0.039 0.000 1.022 219 L CA -1.157 53.716 54.840 0.054 0.000 0.828 219 L CB 1.868 43.974 42.059 0.079 0.000 1.374 219 L HN 0.189 nan 8.230 nan 0.000 0.436 220 E N -0.094 120.128 120.200 0.036 0.000 2.314 220 E HA 0.280 4.630 4.350 0.000 0.000 0.272 220 E C -1.212 175.404 176.600 0.026 0.000 0.884 220 E CA -0.884 55.532 56.400 0.027 0.000 0.753 220 E CB 2.056 31.769 29.700 0.021 0.000 1.213 220 E HN 0.344 nan 8.360 nan 0.000 0.432 221 K N 0.266 120.677 120.400 0.018 0.000 3.177 221 K HA -0.233 4.087 4.320 0.000 0.000 0.266 221 K C -0.812 175.800 176.600 0.020 0.000 0.937 221 K CA 0.494 56.788 56.287 0.011 0.000 0.702 221 K CB -1.237 31.269 32.500 0.010 0.000 1.365 221 K HN 0.524 nan 8.250 nan 0.000 0.466 222 A N 0.911 123.749 122.820 0.030 0.000 2.306 222 A HA 0.633 4.953 4.320 0.000 0.000 0.314 222 A C -0.060 177.550 177.584 0.042 0.000 1.164 222 A CA -0.280 51.784 52.037 0.046 0.000 0.822 222 A CB 1.221 20.261 19.000 0.066 0.000 1.130 222 A HN 0.186 nan 8.150 nan 0.000 0.496 223 S N 0.901 116.625 115.700 0.041 0.000 2.541 223 S HA 0.532 5.002 4.470 0.000 0.000 0.280 223 S C -0.576 174.049 174.600 0.042 0.000 1.112 223 S CA -0.529 57.698 58.200 0.044 0.000 0.925 223 S CB 1.173 64.381 63.200 0.014 0.000 1.067 223 S HN 0.611 nan 8.310 nan 0.000 0.479 224 L N 2.697 123.950 121.223 0.049 0.000 2.397 224 L HA 0.393 4.733 4.340 0.000 0.000 0.271 224 L C -0.448 176.386 176.870 -0.059 0.000 1.148 224 L CA -0.520 54.319 54.840 -0.002 0.000 0.825 224 L CB 0.302 42.332 42.059 -0.048 0.000 1.117 224 L HN 0.331 nan 8.230 nan 0.000 0.456 225 L N 4.958 126.143 121.223 -0.063 0.000 2.287 225 L HA 0.531 4.871 4.340 0.000 0.000 0.287 225 L C -0.324 176.502 176.870 -0.073 0.000 1.022 225 L CA -0.438 54.358 54.840 -0.075 0.000 0.814 225 L CB 1.410 43.416 42.059 -0.089 0.000 1.217 225 L HN 0.494 nan 8.230 nan 0.000 0.420 226 I N 2.186 122.652 120.570 -0.174 0.000 2.797 226 I HA 0.658 4.828 4.170 0.000 0.000 0.307 226 I C -1.236 174.888 176.117 0.011 0.000 1.033 226 I CA -0.718 60.483 61.300 -0.164 0.000 1.071 226 I CB 1.891 39.588 38.000 -0.505 0.000 1.255 226 I HN 0.646 nan 8.210 nan 0.000 0.445 227 W N 3.779 124.981 121.300 -0.164 0.000 2.656 227 W HA 0.778 5.438 4.660 0.000 0.000 0.327 227 W C -1.118 175.281 176.519 -0.200 0.000 1.041 227 W CA -0.366 56.815 57.345 -0.274 0.000 1.229 227 W CB 1.851 31.106 29.460 -0.343 0.000 1.397 227 W HN 0.866 nan 8.180 nan 0.000 0.479 228 T N 2.781 116.677 114.554 -1.097 0.000 2.982 228 T HA 0.253 4.603 4.350 0.000 0.000 0.321 228 T C 0.576 174.615 174.700 -1.101 0.000 1.229 228 T CA 0.104 61.617 62.100 -0.978 0.000 1.044 228 T CB 1.258 69.859 68.868 -0.446 0.000 1.184 228 T HN 0.496 nan 8.240 nan 0.000 0.477 229 T N -0.400 113.607 114.554 -0.911 0.000 3.086 229 T HA 0.202 4.552 4.350 0.000 0.000 0.250 229 T C 0.789 175.300 174.700 -0.316 0.000 1.074 229 T CA 0.613 62.381 62.100 -0.554 0.000 0.988 229 T CB -0.307 68.337 68.868 -0.373 0.000 0.988 229 T HN 0.772 nan 8.240 nan 0.000 0.530 230 T N -0.728 113.599 114.554 -0.379 0.000 3.410 230 T HA 0.470 4.820 4.350 0.000 0.000 0.328 230 T C -2.430 171.986 174.700 -0.474 0.000 1.567 230 T CA -1.476 60.390 62.100 -0.389 0.000 1.626 230 T CB 1.353 69.852 68.868 -0.616 0.000 0.939 230 T HN -0.158 nan 8.240 nan 0.000 0.656 231 P HA -0.145 nan 4.420 nan 0.000 0.217 231 P C 1.789 179.010 177.300 -0.132 0.000 1.151 231 P CA 1.221 64.225 63.100 -0.160 0.000 0.849 231 P CB -0.198 31.470 31.700 -0.054 0.000 0.787 232 W N 0.097 121.294 121.300 -0.171 0.000 2.480 232 W HA -0.070 4.590 4.660 0.000 0.000 0.257 232 W C 0.751 177.163 176.519 -0.178 0.000 1.235 232 W CA 1.655 58.886 57.345 -0.190 0.000 1.218 232 W CB -2.298 27.093 29.460 -0.115 0.000 1.131 232 W HN 0.104 nan 8.180 nan 0.000 0.606 233 T N -1.403 112.744 114.554 -0.678 0.000 3.100 233 T HA 0.065 4.415 4.350 0.000 0.000 0.253 233 T C 1.876 176.518 174.700 -0.097 0.000 1.118 233 T CA 0.282 61.990 62.100 -0.653 0.000 1.058 233 T CB -0.634 67.488 68.868 -1.243 0.000 0.953 233 T HN 0.171 nan 8.240 nan 0.000 0.515 234 L N 0.937 122.087 121.223 -0.121 0.000 2.127 234 L HA 0.016 4.356 4.340 0.000 0.000 0.211 234 L C -0.504 176.502 176.870 0.227 0.000 1.089 234 L CA 1.226 56.024 54.840 -0.070 0.000 0.757 234 L CB -1.422 40.621 42.059 -0.026 0.000 0.899 234 L HN 0.243 nan 8.230 nan 0.000 0.434 235 P HA -0.123 nan 4.420 nan 0.000 0.222 235 P C 1.200 178.676 177.300 0.293 0.000 1.147 235 P CA 1.427 64.713 63.100 0.310 0.000 0.790 235 P CB -0.087 31.724 31.700 0.186 0.000 0.780 236 G N -1.252 107.726 108.800 0.297 0.000 3.314 236 G HA2 -0.038 3.922 3.960 0.000 0.000 0.238 236 G HA3 -0.038 3.922 3.960 0.000 0.000 0.238 236 G C 0.312 175.401 174.900 0.314 0.000 1.184 236 G CA -0.188 45.094 45.100 0.303 0.000 0.806 236 G HN 0.251 nan 8.290 nan 0.000 0.536 237 N N 0.169 119.104 118.700 0.392 0.000 2.492 237 N HA 0.208 4.948 4.740 0.000 0.000 0.260 237 N C 1.157 176.838 175.510 0.286 0.000 1.215 237 N CA 0.603 53.924 53.050 0.452 0.000 0.923 237 N CB 1.389 40.173 38.487 0.495 0.000 1.092 237 N HN 0.067 nan 8.380 nan 0.000 0.448 238 V N -0.447 119.554 119.914 0.145 0.000 3.359 238 V HA 0.713 4.833 4.120 0.000 0.000 0.270 238 V C 0.207 176.197 176.094 -0.172 0.000 1.583 238 V CA 0.480 62.688 62.300 -0.154 0.000 1.019 238 V CB -0.716 30.995 31.823 -0.185 0.000 0.831 238 V HN 0.730 nan 8.190 nan 0.000 0.426 239 A N -0.035 122.828 122.820 0.072 0.000 2.586 239 A HA 0.956 5.276 4.320 0.000 0.000 0.290 239 A C -0.998 176.739 177.584 0.255 0.000 1.086 239 A CA -0.186 51.890 52.037 0.064 0.000 0.665 239 A CB 1.045 19.869 19.000 -0.292 0.000 1.279 239 A HN 1.707 nan 8.150 nan 0.000 0.423 240 A N 0.037 122.981 122.820 0.207 0.000 2.332 240 A HA 0.816 5.136 4.320 0.000 0.000 0.300 240 A C -0.077 177.499 177.584 -0.014 0.000 1.153 240 A CA 0.221 52.314 52.037 0.093 0.000 0.764 240 A CB 0.669 19.655 19.000 -0.024 0.000 1.174 240 A HN 2.396 nan 8.150 nan 0.000 0.467 241 A N 2.014 124.805 122.820 -0.047 0.000 2.305 241 A HA 0.773 5.093 4.320 0.000 0.000 0.322 241 A C 0.130 177.643 177.584 -0.119 0.000 1.187 241 A CA -0.093 51.885 52.037 -0.100 0.000 0.825 241 A CB 0.693 19.623 19.000 -0.115 0.000 1.164 241 A HN 2.134 nan 8.150 nan 0.000 0.498 242 V N 0.302 120.135 119.914 -0.136 0.000 3.001 242 V HA 0.627 4.747 4.120 0.000 0.000 0.314 242 V C -0.350 175.702 176.094 -0.070 0.000 1.099 242 V CA -0.848 61.391 62.300 -0.103 0.000 0.989 242 V CB 1.325 32.907 31.823 -0.402 0.000 1.040 242 V HN 0.990 nan 8.190 nan 0.000 0.434 243 H N 4.578 123.607 119.070 -0.068 0.000 2.690 243 H HA 0.456 5.012 4.556 0.000 0.000 0.314 243 H C -1.662 173.589 175.328 -0.128 0.000 1.069 243 H CA -1.189 54.644 56.048 -0.359 0.000 1.436 243 H CB 2.075 31.038 29.762 -1.332 0.000 1.462 243 H HN 0.571 nan 8.280 nan 0.000 0.511 244 P HA -0.169 nan 4.420 nan 0.000 0.220 244 P C 0.237 177.622 177.300 0.142 0.000 1.148 244 P CA 1.350 64.430 63.100 -0.035 0.000 0.803 244 P CB 0.429 32.063 31.700 -0.110 0.000 0.782 245 E N -2.198 118.187 120.200 0.309 0.000 2.472 245 E HA 0.022 4.373 4.350 0.000 0.000 0.196 245 E C 0.193 177.008 176.600 0.358 0.000 1.033 245 E CA -0.178 56.419 56.400 0.327 0.000 0.886 245 E CB -0.114 29.782 29.700 0.327 0.000 0.944 245 E HN 0.245 nan 8.360 nan 0.000 0.492 246 Y N 1.180 121.632 120.300 0.253 0.000 2.314 246 Y HA 0.142 4.692 4.550 0.000 0.000 0.334 246 Y C 0.844 176.701 175.900 -0.070 0.000 1.266 246 Y CA -0.972 57.102 58.100 -0.044 0.000 1.391 246 Y CB 0.524 38.828 38.460 -0.261 0.000 1.306 246 Y HN -0.288 nan 8.280 nan 0.000 0.558 247 T N 3.583 118.119 114.554 -0.029 0.000 2.733 247 T HA 0.353 4.703 4.350 0.000 0.000 0.294 247 T C -0.921 173.660 174.700 -0.198 0.000 0.956 247 T CA -0.290 61.797 62.100 -0.023 0.000 0.987 247 T CB -0.406 68.436 68.868 -0.045 0.000 0.920 247 T HN 0.233 nan 8.240 nan 0.000 0.470 248 Y N 1.501 121.924 120.300 0.205 0.000 2.387 248 Y HA 0.627 5.177 4.550 0.000 0.000 0.336 248 Y C 0.391 176.298 175.900 0.012 0.000 1.067 248 Y CA -0.929 57.313 58.100 0.235 0.000 1.114 248 Y CB 1.430 40.140 38.460 0.416 0.000 1.208 248 Y HN 0.734 nan 8.280 nan 0.000 0.458 249 A N 1.476 124.337 122.820 0.069 0.000 2.401 249 A HA 0.884 5.204 4.320 0.000 0.000 0.310 249 A C -1.239 176.206 177.584 -0.231 0.000 1.075 249 A CA -0.770 51.045 52.037 -0.371 0.000 0.746 249 A CB 0.906 19.487 19.000 -0.698 0.000 1.277 249 A HN 0.813 nan 8.150 nan 0.000 0.425 250 A N 1.215 123.818 122.820 -0.361 0.000 2.260 250 A HA 0.713 5.033 4.320 0.000 0.000 0.308 250 A C -1.004 176.447 177.584 -0.223 0.000 1.254 250 A CA -0.221 51.770 52.037 -0.077 0.000 0.874 250 A CB -0.297 18.713 19.000 0.017 0.000 1.153 250 A HN 0.602 nan 8.150 nan 0.000 0.527 251 F N 0.569 120.501 119.950 -0.030 0.000 2.450 251 F HA 0.485 5.012 4.527 0.000 0.000 0.332 251 F C 0.576 176.357 175.800 -0.033 0.000 1.093 251 F CA -0.449 57.524 58.000 -0.044 0.000 1.003 251 F CB 2.021 40.985 39.000 -0.061 0.000 1.151 251 F HN 0.603 nan 8.300 nan 0.000 0.474 252 Q N 2.335 122.225 119.800 0.151 0.000 2.322 252 Q HA 0.535 4.875 4.340 0.000 0.000 0.256 252 Q C -1.583 174.475 176.000 0.097 0.000 0.960 252 Q CA -0.157 55.700 55.803 0.089 0.000 0.934 252 Q CB 0.988 29.756 28.738 0.051 0.000 1.200 252 Q HN 0.511 nan 8.270 nan 0.000 0.435 253 V N 5.474 125.436 119.914 0.080 0.000 2.357 253 V HA 0.693 4.813 4.120 0.000 0.000 0.281 253 V C 0.785 176.924 176.094 0.074 0.000 1.015 253 V CA 0.098 62.446 62.300 0.079 0.000 0.827 253 V CB 0.382 32.253 31.823 0.081 0.000 1.018 253 V HN 1.044 nan 8.190 nan 0.000 0.432 254 G N 4.817 113.653 108.800 0.060 0.000 2.556 254 G HA2 -0.323 3.637 3.960 0.000 0.000 0.283 254 G HA3 -0.323 3.637 3.960 0.000 0.000 0.283 254 G C 0.388 175.312 174.900 0.041 0.000 1.177 254 G CA 0.686 45.815 45.100 0.048 0.000 0.978 254 G HN 0.748 nan 8.290 nan 0.000 0.554 255 D N 2.429 122.851 120.400 0.038 0.000 2.460 255 D HA 0.325 4.965 4.640 0.000 0.000 0.229 255 D C 0.790 177.108 176.300 0.031 0.000 1.170 255 D CA 0.902 54.920 54.000 0.030 0.000 0.827 255 D CB -0.338 40.475 40.800 0.023 0.000 0.973 255 D HN 0.729 nan 8.370 nan 0.000 0.496 256 E N -1.619 118.605 120.200 0.039 0.000 2.416 256 E HA 0.694 5.044 4.350 0.000 0.000 0.273 256 E C -1.508 175.117 176.600 0.042 0.000 0.935 256 E CA -1.425 54.996 56.400 0.035 0.000 0.784 256 E CB 1.416 31.136 29.700 0.032 0.000 1.301 256 E HN -0.083 nan 8.360 nan 0.000 0.454 257 A N 2.474 125.319 122.820 0.042 0.000 2.273 257 A HA 0.549 4.869 4.320 0.000 0.000 0.315 257 A C -0.802 176.818 177.584 0.060 0.000 1.256 257 A CA -0.756 51.318 52.037 0.061 0.000 0.851 257 A CB 0.313 19.352 19.000 0.065 0.000 1.172 257 A HN 0.526 nan 8.150 nan 0.000 0.508 258 L N 3.562 124.826 121.223 0.069 0.000 2.296 258 L HA 0.503 4.843 4.340 0.000 0.000 0.286 258 L C -0.604 176.360 176.870 0.158 0.000 1.023 258 L CA -0.343 54.511 54.840 0.024 0.000 0.812 258 L CB 1.534 43.496 42.059 -0.162 0.000 1.223 258 L HN 0.583 nan 8.230 nan 0.000 0.421 259 I N 5.453 126.112 120.570 0.148 0.000 2.336 259 I HA 0.500 4.670 4.170 0.000 0.000 0.292 259 I C -0.153 176.116 176.117 0.252 0.000 0.991 259 I CA -0.385 61.068 61.300 0.255 0.000 1.227 259 I CB 1.211 39.359 38.000 0.247 0.000 1.366 259 I HN 0.506 nan 8.210 nan 0.000 0.466 260 L N 2.419 123.873 121.223 0.385 0.000 2.801 260 L HA 0.606 4.946 4.340 0.000 0.000 0.264 260 L C -0.585 176.569 176.870 0.474 0.000 1.086 260 L CA -1.057 54.016 54.840 0.387 0.000 0.920 260 L CB 1.450 43.615 42.059 0.176 0.000 1.529 260 L HN 0.311 nan 8.230 nan 0.000 0.399 261 E N 2.336 122.710 120.200 0.291 0.000 2.415 261 E HA -0.023 4.327 4.350 0.000 0.000 0.263 261 E C -0.544 176.065 176.600 0.015 0.000 0.995 261 E CA 0.140 56.454 56.400 -0.144 0.000 0.915 261 E CB 0.816 30.363 29.700 -0.257 0.000 0.951 261 E HN 0.606 nan 8.360 nan 0.000 0.449 262 E N 3.289 123.485 120.200 -0.007 0.000 2.415 262 E HA 0.030 4.380 4.350 0.000 0.000 0.262 262 E C 0.692 177.313 176.600 0.035 0.000 1.038 262 E CA 1.091 57.566 56.400 0.124 0.000 0.921 262 E CB 0.579 30.262 29.700 -0.028 0.000 0.950 262 E HN 0.752 nan 8.360 nan 0.000 0.438 263 G N 4.246 113.100 108.800 0.090 0.000 3.586 263 G HA2 -0.331 3.630 3.960 0.000 0.000 0.212 263 G HA3 -0.331 3.630 3.960 0.000 0.000 0.212 263 G C 1.170 176.028 174.900 -0.071 0.000 1.411 263 G CA 0.282 45.365 45.100 -0.028 0.000 0.898 263 G HN 0.514 nan 8.290 nan 0.000 0.575 264 L N 1.776 122.946 121.223 -0.089 0.000 2.093 264 L HA 0.140 4.480 4.340 0.000 0.000 0.208 264 L C 3.130 179.908 176.870 -0.153 0.000 1.085 264 L CA 1.806 56.582 54.840 -0.107 0.000 0.755 264 L CB -0.640 41.370 42.059 -0.082 0.000 0.904 264 L HN 0.532 nan 8.230 nan 0.000 0.435 265 G N -0.510 108.192 108.800 -0.163 0.000 2.402 265 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 265 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 265 G C 1.712 176.244 174.900 -0.614 0.000 1.162 265 G CA 0.209 44.980 45.100 -0.549 0.000 0.777 265 G HN 0.237 nan 8.290 nan 0.000 0.539 266 R N 0.222 120.585 120.500 -0.229 0.000 2.091 266 R HA -0.047 4.293 4.340 0.000 0.000 0.238 266 R C 2.537 178.748 176.300 -0.148 0.000 1.136 266 R CA 1.487 57.520 56.100 -0.112 0.000 0.959 266 R CB -0.277 30.038 30.300 0.026 0.000 0.856 266 R HN 0.323 nan 8.270 nan 0.000 0.437 267 K N 0.785 121.101 120.400 -0.139 0.000 2.026 267 K HA -0.166 4.154 4.320 0.000 0.000 0.208 267 K C 2.131 178.641 176.600 -0.150 0.000 1.048 267 K CA 1.180 57.394 56.287 -0.123 0.000 0.929 267 K CB -0.118 32.316 32.500 -0.110 0.000 0.713 267 K HN 0.023 nan 8.250 nan 0.000 0.439 268 L N 1.135 122.235 121.223 -0.205 0.000 2.027 268 L HA -0.095 4.245 4.340 0.000 0.000 0.206 268 L C 1.895 178.636 176.870 -0.214 0.000 1.074 268 L CA 1.582 56.282 54.840 -0.234 0.000 0.745 268 L CB -0.169 41.696 42.059 -0.324 0.000 0.898 268 L HN 0.201 nan 8.230 nan 0.000 0.433 269 L N -0.777 120.272 121.223 -0.289 0.000 2.307 269 L HA 0.382 4.722 4.340 0.000 0.000 0.211 269 L C 0.769 177.555 176.870 -0.141 0.000 1.099 269 L CA 0.255 54.959 54.840 -0.228 0.000 0.816 269 L CB -0.551 41.266 42.059 -0.404 0.000 0.952 269 L HN 0.446 nan 8.230 nan 0.000 0.455 270 G N -0.105 108.612 108.800 -0.138 0.000 2.697 270 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 270 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 270 G C 0.019 174.897 174.900 -0.036 0.000 1.274 270 G CA -0.763 44.296 45.100 -0.069 0.000 0.806 270 G HN -0.092 nan 8.290 nan 0.000 0.644 271 E N 0.618 120.807 120.200 -0.017 0.000 2.204 271 E HA -0.084 4.266 4.350 0.000 0.000 0.195 271 E C 2.394 179.013 176.600 0.031 0.000 0.990 271 E CA 1.484 57.891 56.400 0.011 0.000 0.821 271 E CB -0.139 29.560 29.700 -0.002 0.000 0.750 271 E HN 0.860 nan 8.360 nan 0.000 0.477 272 G N 0.709 109.522 108.800 0.021 0.000 2.985 272 G HA2 -0.057 3.903 3.960 0.000 0.000 0.209 272 G HA3 -0.057 3.903 3.960 0.000 0.000 0.209 272 G C 0.516 175.445 174.900 0.048 0.000 1.165 272 G CA -0.078 45.038 45.100 0.027 0.000 0.776 272 G HN 0.059 nan 8.290 nan 0.000 0.541 273 T N 2.444 117.045 114.554 0.078 0.000 2.867 273 T HA 0.243 4.593 4.350 0.000 0.000 0.297 273 T C 0.107 174.902 174.700 0.158 0.000 0.989 273 T CA -0.155 62.020 62.100 0.126 0.000 1.159 273 T CB 0.919 69.882 68.868 0.159 0.000 0.928 273 T HN 0.237 nan 8.240 nan 0.000 0.538 274 Q N 2.110 121.969 119.800 0.099 0.000 2.330 274 Q HA 0.348 4.688 4.340 0.000 0.000 0.279 274 Q C -0.372 175.634 176.000 0.009 0.000 1.024 274 Q CA -0.186 55.643 55.803 0.043 0.000 0.900 274 Q CB 0.049 28.803 28.738 0.026 0.000 1.221 274 Q HN 0.414 nan 8.270 nan 0.000 0.396 275 V N 4.247 124.099 119.914 -0.104 0.000 2.398 275 V HA 0.179 4.300 4.120 0.000 0.000 0.286 275 V C 0.893 176.866 176.094 -0.203 0.000 1.026 275 V CA -0.404 61.727 62.300 -0.281 0.000 0.868 275 V CB 1.067 32.661 31.823 -0.380 0.000 0.982 275 V HN 0.789 nan 8.190 nan 0.000 0.443 276 L N 3.189 124.289 121.223 -0.204 0.000 2.249 276 L HA 0.314 4.654 4.340 0.000 0.000 0.207 276 L C 0.845 177.614 176.870 -0.170 0.000 1.090 276 L CA 0.936 55.697 54.840 -0.132 0.000 0.802 276 L CB -0.060 41.956 42.059 -0.072 0.000 0.947 276 L HN 0.578 nan 8.230 nan 0.000 0.453 277 K N -0.960 119.266 120.400 -0.289 0.000 2.658 277 K HA 0.406 4.726 4.320 0.000 0.000 0.293 277 K C -1.168 175.042 176.600 -0.651 0.000 1.026 277 K CA -0.495 55.567 56.287 -0.375 0.000 0.871 277 K CB 2.300 34.615 32.500 -0.309 0.000 1.524 277 K HN -0.075 nan 8.250 nan 0.000 0.400 278 T N -1.175 112.976 114.554 -0.672 0.000 2.916 278 T HA 0.832 5.182 4.350 0.000 0.000 0.305 278 T C -1.137 173.199 174.700 -0.607 0.000 1.119 278 T CA -0.787 60.888 62.100 -0.708 0.000 1.008 278 T CB 0.724 69.387 68.868 -0.341 0.000 1.129 278 T HN 0.392 nan 8.240 nan 0.000 0.480 279 F N -0.640 119.344 119.950 0.055 0.000 2.668 279 F HA 0.823 5.350 4.527 0.000 0.000 0.309 279 F C -3.089 172.801 175.800 0.150 0.000 1.117 279 F CA -2.855 55.194 58.000 0.082 0.000 0.951 279 F CB 0.346 39.390 39.000 0.074 0.000 1.323 279 F HN 0.443 nan 8.300 nan 0.000 0.451 280 P HA 0.216 nan 4.420 nan 0.000 0.277 280 P C 0.477 178.004 177.300 0.379 0.000 1.240 280 P CA -0.001 63.298 63.100 0.332 0.000 0.798 280 P CB 1.608 33.433 31.700 0.208 0.000 0.979 281 G N 2.301 111.387 108.800 0.477 0.000 2.469 281 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 281 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 281 G C 1.525 176.483 174.900 0.096 0.000 1.150 281 G CA 1.156 46.456 45.100 0.334 0.000 0.763 281 G HN 0.497 nan 8.290 nan 0.000 0.561 282 K N 1.162 121.627 120.400 0.108 0.000 2.173 282 K HA -0.033 4.288 4.320 0.000 0.000 0.207 282 K C 2.588 179.204 176.600 0.026 0.000 1.046 282 K CA 1.683 58.002 56.287 0.053 0.000 0.929 282 K CB -0.619 31.918 32.500 0.061 0.000 0.720 282 K HN 0.229 nan 8.250 nan 0.000 0.453 283 A N 0.284 123.126 122.820 0.036 0.000 1.972 283 A HA -0.070 4.250 4.320 0.000 0.000 0.219 283 A C 1.988 179.505 177.584 -0.111 0.000 1.169 283 A CA 1.469 53.496 52.037 -0.015 0.000 0.635 283 A CB -0.524 18.493 19.000 0.028 0.000 0.810 283 A HN 0.339 nan 8.150 nan 0.000 0.446 284 L N -0.400 120.728 121.223 -0.158 0.000 2.492 284 L HA 0.046 4.386 4.340 0.000 0.000 0.223 284 L C 1.129 177.941 176.870 -0.095 0.000 1.132 284 L CA -0.109 54.607 54.840 -0.207 0.000 0.850 284 L CB -0.466 41.413 42.059 -0.299 0.000 0.966 284 L HN 0.481 nan 8.230 nan 0.000 0.454 285 E N 0.871 121.045 120.200 -0.044 0.000 2.502 285 E HA 0.021 4.371 4.350 0.000 0.000 0.261 285 E C 1.212 177.816 176.600 0.007 0.000 0.974 285 E CA 0.836 57.246 56.400 0.017 0.000 0.936 285 E CB 0.360 30.096 29.700 0.059 0.000 0.926 285 E HN 0.321 nan 8.360 nan 0.000 0.459 286 G N 3.339 112.168 108.800 0.048 0.000 2.234 286 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 286 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 286 G C 0.127 175.000 174.900 -0.045 0.000 0.987 286 G CA 0.242 45.260 45.100 -0.137 0.000 0.625 286 G HN 0.545 nan 8.290 nan 0.000 0.532 287 L N 3.840 125.090 121.223 0.045 0.000 2.534 287 L HA 0.404 4.744 4.340 0.000 0.000 0.271 287 L C -1.193 175.778 176.870 0.168 0.000 1.178 287 L CA -1.418 53.458 54.840 0.060 0.000 0.907 287 L CB 0.141 42.214 42.059 0.023 0.000 1.164 287 L HN 0.117 nan 8.230 nan 0.000 0.482 288 P HA 0.222 nan 4.420 nan 0.000 0.278 288 P C -1.757 175.625 177.300 0.137 0.000 1.238 288 P CA -0.089 63.072 63.100 0.101 0.000 0.794 288 P CB 0.923 32.644 31.700 0.035 0.000 0.955 289 Y N -2.041 118.316 120.300 0.094 0.000 2.638 289 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 289 Y C -0.716 175.152 175.900 -0.053 0.000 1.084 289 Y CA -1.276 56.848 58.100 0.040 0.000 1.068 289 Y CB 0.307 38.820 38.460 0.088 0.000 1.294 289 Y HN 0.105 nan 8.280 nan 0.000 0.480 290 T N 5.143 119.773 114.554 0.127 0.000 2.738 290 T HA 0.375 4.725 4.350 0.000 0.000 0.298 290 T C -2.640 172.042 174.700 -0.030 0.000 0.962 290 T CA -1.232 60.844 62.100 -0.040 0.000 0.972 290 T CB 0.749 69.635 68.868 0.030 0.000 0.928 290 T HN 0.439 nan 8.240 nan 0.000 0.474 291 P HA 0.267 nan 4.420 nan 0.000 0.276 291 P C -2.057 174.971 177.300 -0.453 0.000 1.252 291 P CA -1.718 61.080 63.100 -0.504 0.000 0.802 291 P CB 1.017 32.284 31.700 -0.722 0.000 1.035 292 P HA -0.059 nan 4.420 nan 0.000 0.221 292 P C -0.207 176.357 177.300 -1.226 0.000 1.150 292 P CA 1.529 63.865 63.100 -1.273 0.000 0.800 292 P CB 0.024 30.865 31.700 -1.432 0.000 0.787 293 Y N -0.089 120.071 120.300 -0.235 0.000 2.584 293 Y HA 0.406 4.956 4.550 0.000 0.000 0.358 293 Y C -2.363 173.473 175.900 -0.108 0.000 1.028 293 Y CA -2.889 55.138 58.100 -0.121 0.000 1.148 293 Y CB 0.453 38.922 38.460 0.015 0.000 1.126 293 Y HN -0.086 nan 8.280 nan 0.000 0.658 294 P HA -0.066 nan 4.420 nan 0.000 0.260 294 P C -0.362 176.983 177.300 0.076 0.000 1.172 294 P CA 0.606 63.615 63.100 -0.151 0.000 0.760 294 P CB 0.654 32.249 31.700 -0.175 0.000 0.773 295 Q N 1.876 121.825 119.800 0.248 0.000 2.297 295 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 295 Q C -0.017 176.095 176.000 0.187 0.000 1.045 295 Q CA -1.001 54.922 55.803 0.200 0.000 0.861 295 Q CB 1.699 30.560 28.738 0.206 0.000 1.344 295 Q HN 0.384 nan 8.270 nan 0.000 0.452 296 A N 2.502 125.384 122.820 0.104 0.000 3.048 296 A HA 0.280 4.600 4.320 0.000 0.000 0.264 296 A C 0.127 177.744 177.584 0.054 0.000 1.796 296 A CA -0.078 52.005 52.037 0.077 0.000 1.445 296 A CB -1.120 17.908 19.000 0.046 0.000 1.074 296 A HN 0.517 nan 8.150 nan 0.000 0.621 297 L N 0.804 122.059 121.223 0.054 0.000 2.417 297 L HA 0.192 4.532 4.340 0.000 0.000 0.268 297 L C 1.571 178.435 176.870 -0.011 0.000 1.158 297 L CA -0.724 54.096 54.840 -0.034 0.000 0.819 297 L CB 0.708 42.640 42.059 -0.210 0.000 1.112 297 L HN 0.669 nan 8.230 nan 0.000 0.458 298 E N 1.551 121.741 120.200 -0.017 0.000 2.230 298 E HA -0.018 4.332 4.350 0.000 0.000 0.192 298 E C 0.231 176.839 176.600 0.014 0.000 0.987 298 E CA 0.658 57.061 56.400 0.004 0.000 0.841 298 E CB 0.384 30.087 29.700 0.005 0.000 0.783 298 E HN 0.519 nan 8.360 nan 0.000 0.481 299 K N -0.588 119.810 120.400 -0.003 0.000 2.527 299 K HA 0.495 4.815 4.320 0.000 0.000 0.260 299 K C -0.771 175.798 176.600 -0.052 0.000 0.937 299 K CA 0.048 56.369 56.287 0.055 0.000 0.826 299 K CB 2.118 34.686 32.500 0.114 0.000 1.359 299 K HN 0.156 nan 8.250 nan 0.000 0.434 300 G N 0.986 109.788 108.800 0.003 0.000 2.346 300 G HA2 0.096 4.056 3.960 0.000 0.000 0.294 300 G HA3 0.096 4.056 3.960 0.000 0.000 0.294 300 G C -1.520 173.168 174.900 -0.353 0.000 1.294 300 G CA -0.327 44.524 45.100 -0.415 0.000 0.962 300 G HN 0.644 nan 8.290 nan 0.000 0.508 301 Y N -2.080 117.973 120.300 -0.411 0.000 3.389 301 Y HA -0.044 4.506 4.550 0.000 0.000 0.213 301 Y C 0.464 175.907 175.900 -0.763 0.000 1.272 301 Y CA 1.403 59.039 58.100 -0.773 0.000 1.444 301 Y CB -2.643 35.431 38.460 -0.643 0.000 1.445 301 Y HN 1.564 nan 8.280 nan 0.000 0.583 302 F N -3.918 115.918 119.950 -0.190 0.000 2.664 302 F HA 0.854 5.381 4.527 0.000 0.000 0.317 302 F C -0.588 175.317 175.800 0.174 0.000 1.108 302 F CA -2.312 55.687 58.000 -0.002 0.000 0.957 302 F CB 0.585 39.548 39.000 -0.061 0.000 1.365 302 F HN -0.307 nan 8.300 nan 0.000 0.475 303 V N 2.891 123.065 119.914 0.434 0.000 2.555 303 V HA 0.520 4.640 4.120 0.000 0.000 0.286 303 V C 0.167 176.324 176.094 0.106 0.000 1.044 303 V CA -0.226 62.191 62.300 0.194 0.000 1.026 303 V CB 0.779 32.655 31.823 0.088 0.000 0.981 303 V HN 0.846 nan 8.190 nan 0.000 0.480 304 V N 3.695 123.539 119.914 -0.117 0.000 3.046 304 V HA 0.707 4.827 4.120 0.000 0.000 0.316 304 V C -0.583 175.452 176.094 -0.098 0.000 1.104 304 V CA -1.084 61.033 62.300 -0.306 0.000 1.006 304 V CB 2.021 33.414 31.823 -0.717 0.000 1.058 304 V HN 0.607 nan 8.190 nan 0.000 0.440 305 L N 2.187 123.444 121.223 0.056 0.000 2.322 305 L HA 0.947 5.287 4.340 0.000 0.000 0.279 305 L C 0.100 176.985 176.870 0.025 0.000 1.036 305 L CA -0.535 54.318 54.840 0.021 0.000 0.807 305 L CB 1.650 43.737 42.059 0.047 0.000 1.226 305 L HN 1.061 nan 8.230 nan 0.000 0.433 306 A N 1.225 123.970 122.820 -0.123 0.000 2.491 306 A HA 0.345 4.666 4.320 0.000 0.000 0.293 306 A C -0.288 177.136 177.584 -0.267 0.000 1.047 306 A CA -0.585 51.386 52.037 -0.109 0.000 0.735 306 A CB 1.118 20.043 19.000 -0.124 0.000 1.281 306 A HN 0.754 nan 8.150 nan 0.000 0.398 307 D N 0.955 121.261 120.400 -0.156 0.000 2.269 307 D HA -0.115 4.525 4.640 0.000 0.000 0.208 307 D C 1.381 177.751 176.300 0.117 0.000 0.963 307 D CA 2.065 55.974 54.000 -0.152 0.000 0.864 307 D CB 0.007 40.796 40.800 -0.019 0.000 0.936 307 D HN 0.836 nan 8.370 nan 0.000 0.505 308 Y N 0.573 120.917 120.300 0.073 0.000 2.571 308 Y HA 0.096 4.646 4.550 0.000 0.000 0.294 308 Y C 0.769 176.757 175.900 0.146 0.000 1.141 308 Y CA -0.180 57.982 58.100 0.104 0.000 1.308 308 Y CB -0.537 37.963 38.460 0.066 0.000 1.002 308 Y HN -0.354 nan 8.280 nan 0.000 0.551 309 V N 2.155 121.847 119.914 -0.369 0.000 2.694 309 V HA -0.080 4.041 4.120 0.000 0.000 0.306 309 V C 0.736 176.938 176.094 0.179 0.000 1.054 309 V CA 0.359 62.536 62.300 -0.206 0.000 1.161 309 V CB 0.760 32.496 31.823 -0.146 0.000 0.916 309 V HN 0.518 nan 8.190 nan 0.000 0.490 310 S N 3.325 119.146 115.700 0.201 0.000 2.586 310 S HA 0.264 4.734 4.470 0.000 0.000 0.274 310 S C 0.648 175.373 174.600 0.209 0.000 1.281 310 S CA -0.348 57.981 58.200 0.214 0.000 1.035 310 S CB 1.100 64.379 63.200 0.131 0.000 0.962 310 S HN 0.878 nan 8.310 nan 0.000 0.512 311 Q N 1.812 121.611 119.800 -0.001 0.000 2.194 311 Q HA 0.358 4.698 4.340 0.000 0.000 0.214 311 Q C 0.203 176.067 176.000 -0.226 0.000 0.838 311 Q CA -0.263 55.331 55.803 -0.349 0.000 0.972 311 Q CB 0.299 28.395 28.738 -1.068 0.000 1.131 311 Q HN 0.574 nan 8.270 nan 0.000 0.498 312 E N 0.784 120.915 120.200 -0.114 0.000 2.364 312 E HA 0.145 4.495 4.350 0.000 0.000 0.203 312 E C -0.341 176.193 176.600 -0.111 0.000 0.888 312 E CA 0.423 56.759 56.400 -0.107 0.000 0.989 312 E CB 0.718 30.373 29.700 -0.075 0.000 0.985 312 E HN 0.360 nan 8.360 nan 0.000 0.499 313 D N -0.208 120.136 120.400 -0.094 0.000 2.340 313 D HA 0.458 5.098 4.640 0.000 0.000 0.240 313 D C 0.855 177.049 176.300 -0.177 0.000 1.001 313 D CA 0.277 54.170 54.000 -0.178 0.000 0.888 313 D CB 2.170 42.895 40.800 -0.125 0.000 1.310 313 D HN 0.115 nan 8.370 nan 0.000 0.474 314 G N 0.949 109.490 108.800 -0.432 0.000 2.527 314 G HA2 -0.295 3.665 3.960 0.000 0.000 0.268 314 G HA3 -0.295 3.665 3.960 0.000 0.000 0.268 314 G C 0.682 175.572 174.900 -0.016 0.000 1.175 314 G CA 0.885 45.845 45.100 -0.232 0.000 0.962 314 G HN 0.753 nan 8.290 nan 0.000 0.560 315 T N -3.064 111.569 114.554 0.131 0.000 3.004 315 T HA 0.535 4.885 4.350 0.000 0.000 0.266 315 T C 2.340 177.150 174.700 0.183 0.000 0.986 315 T CA 1.594 63.783 62.100 0.149 0.000 0.902 315 T CB 0.816 69.799 68.868 0.190 0.000 1.118 315 T HN 2.836 nan 8.240 nan 0.000 0.522 316 G N 1.641 110.564 108.800 0.206 0.000 2.175 316 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 316 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 316 G C -0.078 175.056 174.900 0.390 0.000 0.982 316 G CA 0.068 45.379 45.100 0.353 0.000 0.641 316 G HN 0.659 nan 8.290 nan 0.000 0.527 317 I N 1.027 121.721 120.570 0.208 0.000 2.447 317 I HA 0.507 4.677 4.170 0.000 0.000 0.287 317 I C -0.314 175.811 176.117 0.014 0.000 1.023 317 I CA -1.158 60.178 61.300 0.059 0.000 1.083 317 I CB 2.242 40.231 38.000 -0.018 0.000 1.245 317 I HN -0.126 nan 8.210 nan 0.000 0.434 318 V N 5.174 125.081 119.914 -0.011 0.000 2.384 318 V HA 0.207 4.327 4.120 0.000 0.000 0.287 318 V C 0.251 176.355 176.094 0.017 0.000 1.020 318 V CA -0.690 61.617 62.300 0.011 0.000 0.850 318 V CB 1.309 33.147 31.823 0.025 0.000 0.987 318 V HN 0.715 nan 8.190 nan 0.000 0.436 319 H N 4.872 123.896 119.070 -0.076 0.000 3.004 319 H HA 0.192 4.748 4.556 0.000 0.000 0.316 319 H C -0.508 174.861 175.328 0.067 0.000 1.014 319 H CA -0.198 55.856 56.048 0.010 0.000 1.454 319 H CB 0.925 30.667 29.762 -0.033 0.000 1.472 319 H HN 0.662 nan 8.280 nan 0.000 0.571 320 Q N 3.725 123.484 119.800 -0.068 0.000 2.314 320 Q HA 0.510 4.850 4.340 0.000 0.000 0.259 320 Q C -1.367 174.549 176.000 -0.140 0.000 0.951 320 Q CA -0.571 55.154 55.803 -0.131 0.000 0.909 320 Q CB 1.522 30.260 28.738 -0.000 0.000 1.236 320 Q HN 0.755 nan 8.270 nan 0.000 0.444 321 A N 5.913 128.627 122.820 -0.176 0.000 2.646 321 A HA 0.425 4.745 4.320 0.000 0.000 0.312 321 A C -2.020 175.614 177.584 0.083 0.000 1.245 321 A CA -1.284 50.773 52.037 0.033 0.000 0.755 321 A CB 0.658 19.738 19.000 0.133 0.000 1.132 321 A HN 0.689 nan 8.150 nan 0.000 0.458 322 P HA -0.292 nan 4.420 nan 0.000 0.218 322 P C 1.419 178.688 177.300 -0.052 0.000 1.152 322 P CA 2.214 65.307 63.100 -0.011 0.000 0.857 322 P CB 0.197 31.884 31.700 -0.022 0.000 0.787 323 A N -2.506 120.258 122.820 -0.094 0.000 2.172 323 A HA -0.040 4.281 4.320 0.000 0.000 0.216 323 A C 1.574 178.830 177.584 -0.547 0.000 1.154 323 A CA 0.939 52.789 52.037 -0.312 0.000 0.701 323 A CB -1.049 17.709 19.000 -0.404 0.000 0.789 323 A HN 0.105 nan 8.150 nan 0.000 0.465 324 F N -0.368 119.526 119.950 -0.093 0.000 2.435 324 F HA 0.420 4.947 4.527 0.000 0.000 0.227 324 F C 1.819 177.552 175.800 -0.111 0.000 1.040 324 F CA 0.146 58.076 58.000 -0.117 0.000 1.025 324 F CB -0.951 37.937 39.000 -0.186 0.000 1.256 324 F HN 0.110 nan 8.300 nan 0.000 0.664 325 G N -0.295 108.561 108.800 0.093 0.000 2.491 325 G HA2 0.343 4.303 3.960 0.000 0.000 0.238 325 G HA3 0.343 4.303 3.960 0.000 0.000 0.238 325 G C 0.743 175.608 174.900 -0.059 0.000 1.277 325 G CA 0.168 45.258 45.100 -0.017 0.000 0.851 325 G HN 0.574 nan 8.290 nan 0.000 0.573 326 A N 1.309 124.080 122.820 -0.082 0.000 1.930 326 A HA -0.008 4.312 4.320 0.000 0.000 0.217 326 A C 2.052 179.562 177.584 -0.124 0.000 1.175 326 A CA 1.767 53.752 52.037 -0.087 0.000 0.627 326 A CB -0.260 18.694 19.000 -0.078 0.000 0.815 326 A HN 0.751 nan 8.150 nan 0.000 0.443 327 E N 0.131 120.198 120.200 -0.221 0.000 2.106 327 E HA -0.186 4.164 4.350 0.000 0.000 0.192 327 E C 1.391 177.889 176.600 -0.170 0.000 0.984 327 E CA 1.281 57.475 56.400 -0.344 0.000 0.806 327 E CB -0.244 28.896 29.700 -0.934 0.000 0.750 327 E HN 0.638 nan 8.360 nan 0.000 0.458 328 D N 0.756 121.090 120.400 -0.109 0.000 2.117 328 D HA -0.162 4.478 4.640 0.000 0.000 0.197 328 D C 1.788 178.086 176.300 -0.004 0.000 0.987 328 D CA 0.577 54.571 54.000 -0.010 0.000 0.829 328 D CB -0.160 40.628 40.800 -0.019 0.000 0.961 328 D HN 0.027 nan 8.370 nan 0.000 0.460 329 L N 0.731 121.937 121.223 -0.029 0.000 2.083 329 L HA -0.129 4.211 4.340 0.000 0.000 0.209 329 L C 2.003 178.870 176.870 -0.004 0.000 1.083 329 L CA 1.710 56.536 54.840 -0.022 0.000 0.752 329 L CB -0.474 41.561 42.059 -0.039 0.000 0.899 329 L HN -0.122 nan 8.230 nan 0.000 0.433 330 E N -0.918 119.276 120.200 -0.010 0.000 2.017 330 E HA -0.192 4.158 4.350 0.000 0.000 0.193 330 E C 2.061 178.696 176.600 0.057 0.000 0.997 330 E CA 2.146 58.552 56.400 0.009 0.000 0.804 330 E CB -0.481 29.215 29.700 -0.007 0.000 0.757 330 E HN 0.474 nan 8.360 nan 0.000 0.448 331 T N 0.525 115.138 114.554 0.098 0.000 2.699 331 T HA -0.227 4.123 4.350 0.000 0.000 0.268 331 T C 1.792 176.610 174.700 0.196 0.000 1.036 331 T CA 1.574 63.786 62.100 0.187 0.000 1.147 331 T CB -0.616 68.378 68.868 0.210 0.000 0.862 331 T HN 0.368 nan 8.240 nan 0.000 0.446 332 A N 2.059 124.939 122.820 0.100 0.000 1.883 332 A HA -0.185 4.135 4.320 0.000 0.000 0.217 332 A C 2.407 180.048 177.584 0.094 0.000 1.186 332 A CA 1.403 53.484 52.037 0.073 0.000 0.624 332 A CB -0.504 18.505 19.000 0.016 0.000 0.822 332 A HN 0.250 nan 8.150 nan 0.000 0.444 333 R N -0.525 120.010 120.500 0.058 0.000 2.094 333 R HA -0.142 4.198 4.340 0.000 0.000 0.239 333 R C 2.173 178.492 176.300 0.031 0.000 1.137 333 R CA 1.635 57.756 56.100 0.034 0.000 0.943 333 R CB -1.268 29.040 30.300 0.013 0.000 0.850 333 R HN 0.435 nan 8.270 nan 0.000 0.433 334 V N -0.034 119.898 119.914 0.030 0.000 2.324 334 V HA -0.261 3.859 4.120 0.000 0.000 0.250 334 V C 1.715 177.712 176.094 -0.162 0.000 1.060 334 V CA 1.787 64.041 62.300 -0.077 0.000 1.042 334 V CB -0.558 31.207 31.823 -0.097 0.000 0.650 334 V HN 0.300 nan 8.190 nan 0.000 0.450 335 Y N 0.082 120.412 120.300 0.051 0.000 2.466 335 Y HA 0.410 4.960 4.550 0.000 0.000 0.272 335 Y C 1.819 177.768 175.900 0.081 0.000 1.169 335 Y CA 0.412 58.569 58.100 0.095 0.000 1.285 335 Y CB -0.100 38.449 38.460 0.148 0.000 1.078 335 Y HN 0.343 nan 8.280 nan 0.000 0.523 336 G N 1.175 110.059 108.800 0.140 0.000 2.249 336 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 336 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 336 G C -0.059 174.895 174.900 0.089 0.000 1.036 336 G CA 0.045 45.199 45.100 0.090 0.000 0.824 336 G HN 0.287 nan 8.290 nan 0.000 0.504 337 L N 0.813 122.085 121.223 0.082 0.000 2.399 337 L HA 0.476 4.816 4.340 0.000 0.000 0.266 337 L C -0.940 175.919 176.870 -0.019 0.000 1.114 337 L CA -2.052 52.793 54.840 0.007 0.000 0.804 337 L CB 0.730 42.752 42.059 -0.061 0.000 1.146 337 L HN 0.050 nan 8.230 nan 0.000 0.451 338 P HA 0.068 nan 4.420 nan 0.000 0.274 338 P C -0.831 176.443 177.300 -0.043 0.000 1.237 338 P CA -0.579 62.495 63.100 -0.042 0.000 0.793 338 P CB 1.263 32.933 31.700 -0.051 0.000 0.977 339 L N 2.796 124.000 121.223 -0.033 0.000 2.358 339 L HA 0.256 4.596 4.340 0.000 0.000 0.274 339 L C -0.122 176.731 176.870 -0.029 0.000 1.136 339 L CA -0.229 54.590 54.840 -0.035 0.000 0.970 339 L CB -0.954 41.083 42.059 -0.038 0.000 1.314 339 L HN 0.263 nan 8.230 nan 0.000 0.427 340 L N 5.219 126.431 121.223 -0.018 0.000 2.536 340 L HA 0.129 4.469 4.340 0.000 0.000 0.282 340 L C 0.357 177.232 176.870 0.010 0.000 1.174 340 L CA -0.142 54.703 54.840 0.009 0.000 0.989 340 L CB -0.214 41.868 42.059 0.040 0.000 1.311 340 L HN 0.555 nan 8.230 nan 0.000 0.455 341 K N 2.064 122.459 120.400 -0.009 0.000 2.451 341 K HA 0.044 4.365 4.320 0.000 0.000 0.280 341 K C 0.978 177.590 176.600 0.021 0.000 1.020 341 K CA 0.400 56.670 56.287 -0.029 0.000 1.008 341 K CB 1.086 33.571 32.500 -0.025 0.000 0.917 341 K HN 0.654 nan 8.250 nan 0.000 0.478 342 T N -1.729 112.841 114.554 0.026 0.000 2.992 342 T HA 0.172 4.522 4.350 0.000 0.000 0.255 342 T C 0.463 175.261 174.700 0.163 0.000 0.938 342 T CA -0.260 61.920 62.100 0.134 0.000 0.895 342 T CB 0.448 69.472 68.868 0.260 0.000 1.221 342 T HN 0.165 nan 8.240 nan 0.000 0.512 343 V N 3.202 123.178 119.914 0.103 0.000 2.876 343 V HA 0.636 4.756 4.120 0.000 0.000 0.312 343 V C -1.113 175.004 176.094 0.037 0.000 1.085 343 V CA -1.114 61.262 62.300 0.127 0.000 0.945 343 V CB 2.206 34.177 31.823 0.247 0.000 1.017 343 V HN 0.601 nan 8.190 nan 0.000 0.428 344 D N 1.605 122.037 120.400 0.053 0.000 2.487 344 D HA 0.273 4.913 4.640 0.000 0.000 0.262 344 D C 1.071 177.393 176.300 0.036 0.000 1.130 344 D CA -0.569 53.451 54.000 0.033 0.000 1.038 344 D CB 0.522 41.348 40.800 0.043 0.000 1.142 344 D HN 0.520 nan 8.370 nan 0.000 0.575 345 E N 0.051 120.268 120.200 0.029 0.000 2.333 345 E HA -0.276 4.075 4.350 0.000 0.000 0.200 345 E C 0.811 177.451 176.600 0.067 0.000 1.010 345 E CA 1.339 57.759 56.400 0.034 0.000 0.841 345 E CB -0.478 29.237 29.700 0.024 0.000 0.757 345 E HN 0.730 nan 8.360 nan 0.000 0.508 346 E N -0.091 120.164 120.200 0.092 0.000 2.400 346 E HA 0.201 4.551 4.350 0.000 0.000 0.195 346 E C 0.934 177.692 176.600 0.262 0.000 1.012 346 E CA 0.487 56.972 56.400 0.143 0.000 0.875 346 E CB 0.484 30.253 29.700 0.115 0.000 0.859 346 E HN 0.448 nan 8.360 nan 0.000 0.498 347 G N 1.936 110.852 108.800 0.193 0.000 2.134 347 G HA2 -0.269 3.691 3.960 0.000 0.000 0.209 347 G HA3 -0.269 3.691 3.960 0.000 0.000 0.209 347 G C -0.005 174.984 174.900 0.149 0.000 0.993 347 G CA 0.014 45.220 45.100 0.177 0.000 0.669 347 G HN 0.136 nan 8.290 nan 0.000 0.519 348 K N 0.961 121.460 120.400 0.165 0.000 2.185 348 K HA 0.607 4.927 4.320 0.000 0.000 0.269 348 K C 0.738 177.410 176.600 0.120 0.000 0.987 348 K CA -1.032 55.342 56.287 0.144 0.000 0.865 348 K CB 0.439 33.023 32.500 0.140 0.000 1.090 348 K HN 0.000 nan 8.250 nan 0.000 0.450 349 L N 5.642 126.940 121.223 0.125 0.000 2.485 349 L HA -0.007 4.333 4.340 0.000 0.000 0.275 349 L C 1.106 178.056 176.870 0.133 0.000 1.207 349 L CA 0.694 55.628 54.840 0.157 0.000 0.855 349 L CB 0.510 42.679 42.059 0.184 0.000 1.114 349 L HN 0.846 nan 8.230 nan 0.000 0.485 350 L N 3.753 125.053 121.223 0.129 0.000 2.664 350 L HA 0.141 4.481 4.340 0.000 0.000 0.233 350 L C 0.241 177.164 176.870 0.087 0.000 1.113 350 L CA 0.025 54.920 54.840 0.093 0.000 0.896 350 L CB 0.457 42.559 42.059 0.073 0.000 1.163 350 L HN 0.501 nan 8.230 nan 0.000 0.497 351 V N -3.584 116.398 119.914 0.114 0.000 2.815 351 V HA 0.501 4.621 4.120 0.000 0.000 0.314 351 V C -0.172 175.956 176.094 0.057 0.000 1.064 351 V CA -1.091 61.264 62.300 0.092 0.000 0.952 351 V CB 2.087 33.980 31.823 0.117 0.000 1.020 351 V HN -0.057 nan 8.190 nan 0.000 0.439 352 E N 4.261 124.464 120.200 0.005 0.000 2.452 352 E HA 0.224 4.574 4.350 0.000 0.000 0.261 352 E C -2.018 174.473 176.600 -0.181 0.000 0.987 352 E CA -1.341 55.007 56.400 -0.086 0.000 0.926 352 E CB 0.872 30.543 29.700 -0.048 0.000 0.934 352 E HN 0.708 nan 8.360 nan 0.000 0.452 353 P HA 0.165 nan 4.420 nan 0.000 0.257 353 P C -0.725 176.086 177.300 -0.815 0.000 1.737 353 P CA 0.075 62.797 63.100 -0.630 0.000 1.130 353 P CB -0.130 31.179 31.700 -0.653 0.000 1.572 354 F N -0.940 118.964 119.950 -0.077 0.000 2.791 354 F HA 0.360 4.887 4.527 0.000 0.000 0.316 354 F C 0.992 176.781 175.800 -0.018 0.000 1.134 354 F CA -0.786 57.179 58.000 -0.060 0.000 1.222 354 F CB 0.552 39.494 39.000 -0.096 0.000 1.034 354 F HN -0.269 nan 8.300 nan 0.000 0.516 355 K N 1.257 121.706 120.400 0.082 0.000 2.405 355 K HA 0.306 4.626 4.320 0.000 0.000 0.276 355 K C 1.091 177.737 176.600 0.077 0.000 1.099 355 K CA 1.367 57.700 56.287 0.076 0.000 1.120 355 K CB -0.252 32.269 32.500 0.035 0.000 0.877 355 K HN 0.526 nan 8.250 nan 0.000 0.472 356 G N 2.857 111.712 108.800 0.092 0.000 2.428 356 G HA2 -0.199 3.761 3.960 0.000 0.000 0.199 356 G HA3 -0.199 3.761 3.960 0.000 0.000 0.199 356 G C -0.104 174.851 174.900 0.091 0.000 1.005 356 G CA -0.292 44.856 45.100 0.079 0.000 0.671 356 G HN 0.464 nan 8.290 nan 0.000 0.485 357 L N 0.805 122.095 121.223 0.110 0.000 2.395 357 L HA 0.670 5.010 4.340 0.000 0.000 0.269 357 L C 0.910 177.839 176.870 0.098 0.000 1.133 357 L CA -1.276 53.621 54.840 0.095 0.000 0.812 357 L CB 0.335 42.443 42.059 0.082 0.000 1.125 357 L HN 0.135 nan 8.230 nan 0.000 0.452 358 Y N 1.849 122.109 120.300 -0.067 0.000 2.480 358 Y HA -0.003 4.547 4.550 0.000 0.000 0.338 358 Y C 1.075 176.847 175.900 -0.212 0.000 1.220 358 Y CA -0.698 57.328 58.100 -0.123 0.000 1.430 358 Y CB 0.754 39.092 38.460 -0.204 0.000 1.311 358 Y HN 0.512 nan 8.280 nan 0.000 0.575 359 F N 2.632 122.041 119.950 -0.902 0.000 2.250 359 F HA -0.093 4.434 4.527 0.000 0.000 0.301 359 F C 1.642 176.915 175.800 -0.879 0.000 1.077 359 F CA 1.329 58.732 58.000 -0.995 0.000 1.348 359 F CB -0.347 37.650 39.000 -1.671 0.000 1.040 359 F HN 0.444 nan 8.300 nan 0.000 0.509 360 R N 0.439 120.089 120.500 -1.416 0.000 2.119 360 R HA -0.100 4.240 4.340 0.000 0.000 0.222 360 R C 2.110 178.205 176.300 -0.342 0.000 1.088 360 R CA 1.325 56.960 56.100 -0.775 0.000 0.984 360 R CB -0.397 29.523 30.300 -0.633 0.000 0.884 360 R HN 0.454 nan 8.270 nan 0.000 0.447 361 E N 1.315 121.372 120.200 -0.239 0.000 2.072 361 E HA -0.087 4.263 4.350 0.000 0.000 0.190 361 E C 1.810 178.325 176.600 -0.141 0.000 0.982 361 E CA 1.449 57.778 56.400 -0.119 0.000 0.803 361 E CB -0.110 29.568 29.700 -0.037 0.000 0.755 361 E HN 0.227 nan 8.360 nan 0.000 0.453 362 A N 0.475 123.179 122.820 -0.193 0.000 1.972 362 A HA -0.196 4.124 4.320 0.000 0.000 0.219 362 A C 2.141 179.534 177.584 -0.317 0.000 1.169 362 A CA 1.678 53.530 52.037 -0.308 0.000 0.635 362 A CB -0.997 17.816 19.000 -0.312 0.000 0.810 362 A HN 0.408 nan 8.150 nan 0.000 0.446 363 N N -0.308 118.286 118.700 -0.176 0.000 2.104 363 N HA -0.167 4.573 4.740 0.000 0.000 0.190 363 N C 1.901 177.364 175.510 -0.077 0.000 1.024 363 N CA 1.816 54.833 53.050 -0.055 0.000 0.853 363 N CB -0.205 38.286 38.487 0.007 0.000 1.008 363 N HN 0.518 nan 8.380 nan 0.000 0.424 364 R N -0.339 120.109 120.500 -0.087 0.000 2.090 364 R HA 0.058 4.398 4.340 0.000 0.000 0.228 364 R C 2.204 178.481 176.300 -0.039 0.000 1.110 364 R CA 1.125 57.196 56.100 -0.048 0.000 0.973 364 R CB -0.344 29.931 30.300 -0.041 0.000 0.869 364 R HN 0.237 nan 8.270 nan 0.000 0.440 365 A N 1.362 124.139 122.820 -0.071 0.000 1.933 365 A HA -0.132 4.188 4.320 0.000 0.000 0.218 365 A C 2.138 179.717 177.584 -0.009 0.000 1.175 365 A CA 1.166 53.196 52.037 -0.013 0.000 0.628 365 A CB -0.442 18.567 19.000 0.015 0.000 0.814 365 A HN 0.167 nan 8.150 nan 0.000 0.444 366 I N -0.388 120.073 120.570 -0.182 0.000 2.202 366 I HA -0.207 3.964 4.170 0.000 0.000 0.242 366 I C 2.267 178.422 176.117 0.064 0.000 1.091 366 I CA 0.650 61.900 61.300 -0.083 0.000 1.368 366 I CB -0.258 37.604 38.000 -0.230 0.000 1.058 366 I HN 0.222 nan 8.210 nan 0.000 0.410 367 L N 0.556 121.794 121.223 0.026 0.000 1.989 367 L HA -0.245 4.095 4.340 0.000 0.000 0.211 367 L C 2.649 179.564 176.870 0.075 0.000 1.071 367 L CA 1.876 56.745 54.840 0.049 0.000 0.749 367 L CB -1.430 40.646 42.059 0.029 0.000 0.890 367 L HN 0.273 nan 8.230 nan 0.000 0.431 368 R N -0.055 120.486 120.500 0.068 0.000 2.091 368 R HA -0.226 4.114 4.340 0.000 0.000 0.238 368 R C 2.060 178.429 176.300 0.115 0.000 1.136 368 R CA 2.052 58.200 56.100 0.080 0.000 0.959 368 R CB -0.183 30.159 30.300 0.069 0.000 0.856 368 R HN 0.421 nan 8.270 nan 0.000 0.437 369 D N -0.329 120.165 120.400 0.157 0.000 2.097 369 D HA -0.150 4.490 4.640 0.000 0.000 0.195 369 D C 1.908 178.314 176.300 0.177 0.000 0.989 369 D CA 1.226 55.347 54.000 0.203 0.000 0.827 369 D CB 0.030 41.039 40.800 0.349 0.000 0.966 369 D HN 0.238 nan 8.370 nan 0.000 0.456 370 L N -0.115 121.208 121.223 0.166 0.000 2.046 370 L HA -0.100 4.240 4.340 0.000 0.000 0.208 370 L C 2.817 179.811 176.870 0.205 0.000 1.077 370 L CA 0.951 55.888 54.840 0.163 0.000 0.747 370 L CB -0.532 41.612 42.059 0.141 0.000 0.896 370 L HN 0.089 nan 8.230 nan 0.000 0.432 371 R N 0.365 120.954 120.500 0.149 0.000 2.080 371 R HA -0.161 4.179 4.340 0.000 0.000 0.236 371 R C 2.241 178.613 176.300 0.121 0.000 1.137 371 R CA 1.742 57.916 56.100 0.122 0.000 0.943 371 R CB -0.566 29.785 30.300 0.086 0.000 0.846 371 R HN 0.402 nan 8.270 nan 0.000 0.431 372 G N 0.047 108.917 108.800 0.117 0.000 2.448 372 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 372 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 372 G C 1.389 176.364 174.900 0.125 0.000 1.127 372 G CA 0.208 45.371 45.100 0.105 0.000 0.766 372 G HN 0.296 nan 8.290 nan 0.000 0.552 373 R N -0.301 120.310 120.500 0.185 0.000 2.317 373 R HA 0.193 4.533 4.340 0.000 0.000 0.208 373 R C 1.675 178.104 176.300 0.214 0.000 0.914 373 R CA 0.506 56.748 56.100 0.237 0.000 1.060 373 R CB 0.218 30.734 30.300 0.360 0.000 1.015 373 R HN 0.379 nan 8.270 nan 0.000 0.498 374 G N 0.235 109.139 108.800 0.174 0.000 2.141 374 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 374 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 374 G C 0.412 175.335 174.900 0.040 0.000 0.982 374 G CA -0.151 44.992 45.100 0.073 0.000 0.662 374 G HN 0.322 nan 8.290 nan 0.000 0.527 375 F N -0.622 119.367 119.950 0.066 0.000 2.743 375 F HA 0.435 4.962 4.527 0.000 0.000 0.297 375 F C 1.443 177.313 175.800 0.117 0.000 1.131 375 F CA 0.061 58.111 58.000 0.084 0.000 1.426 375 F CB 0.316 39.345 39.000 0.049 0.000 1.116 375 F HN 0.216 nan 8.300 nan 0.000 0.583 376 L N -0.075 121.310 121.223 0.270 0.000 2.268 376 L HA 0.159 4.499 4.340 0.000 0.000 0.289 376 L C 0.632 177.626 176.870 0.206 0.000 1.064 376 L CA -0.188 54.783 54.840 0.218 0.000 0.824 376 L CB 0.078 42.230 42.059 0.154 0.000 1.202 376 L HN 0.166 nan 8.230 nan 0.000 0.433 377 F N 4.979 125.001 119.950 0.120 0.000 2.187 377 F HA 0.143 4.670 4.527 0.000 0.000 0.295 377 F C 0.841 176.691 175.800 0.082 0.000 1.091 377 F CA 0.726 58.776 58.000 0.082 0.000 1.308 377 F CB 0.224 39.269 39.000 0.075 0.000 1.030 377 F HN 0.500 nan 8.300 nan 0.000 0.487 378 K N 0.502 120.923 120.400 0.034 0.000 2.639 378 K HA 0.189 4.509 4.320 0.000 0.000 0.279 378 K C -1.784 174.943 176.600 0.213 0.000 0.976 378 K CA -0.615 55.639 56.287 -0.054 0.000 0.861 378 K CB 1.450 33.778 32.500 -0.287 0.000 1.436 378 K HN 0.056 nan 8.250 nan 0.000 0.400 379 E N 1.374 121.652 120.200 0.130 0.000 2.191 379 E HA 0.241 4.591 4.350 0.000 0.000 0.274 379 E C -1.409 175.298 176.600 0.178 0.000 0.948 379 E CA -0.786 55.704 56.400 0.151 0.000 0.802 379 E CB 2.069 31.816 29.700 0.079 0.000 1.137 379 E HN 0.413 nan 8.360 nan 0.000 0.397 380 E N 1.564 121.889 120.200 0.209 0.000 2.185 380 E HA 0.418 4.768 4.350 0.000 0.000 0.261 380 E C -1.468 175.218 176.600 0.144 0.000 0.879 380 E CA -0.295 56.232 56.400 0.210 0.000 0.756 380 E CB 1.456 31.353 29.700 0.328 0.000 1.152 380 E HN 0.311 nan 8.360 nan 0.000 0.416 381 S N 0.000 115.761 115.700 0.102 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.246 58.200 0.076 0.000 1.107 381 S CB 0.000 63.234 63.200 0.057 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517