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 1udz_1_A DATA FIRST_RESID 203 DATA SEQUENCE PSVYVRFPLK EPKKLGLEKA SLLIWTTTPW TLPGNVAAAV HPEYTYAAFQ DATA SEQUENCE VGDEALILEE GLGRKLLGEG TPVLKTFPGK ALEGLPYTPP YPQALEKGYF DATA SEQUENCE VVLADYVSQE DGTGIVHQAP AFGAEDLETA RVYGLPLLKT VDEEGKLLVE DATA SEQUENCE PFKGLYFREA NRAILRDLRG RGFLFKEES 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 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P C 0.000 177.287 177.300 -0.022 0.000 1.155 203 P CA 0.000 63.107 63.100 0.011 0.000 0.800 203 P CB 0.000 31.705 31.700 0.009 0.000 0.726 204 S N 0.696 116.390 115.700 -0.010 0.000 2.592 204 S HA 0.729 5.198 4.470 -0.002 0.000 0.271 204 S C 0.329 174.883 174.600 -0.076 0.000 1.326 204 S CA -0.217 57.908 58.200 -0.124 0.000 1.024 204 S CB 1.670 64.841 63.200 -0.049 0.000 0.921 204 S HN 0.585 nan 8.310 nan 0.000 0.527 205 V N -0.022 119.738 119.914 -0.257 0.000 2.925 205 V HA 0.631 4.749 4.120 -0.002 0.000 0.311 205 V C -1.780 174.249 176.094 -0.108 0.000 1.104 205 V CA -1.227 61.033 62.300 -0.066 0.000 0.954 205 V CB 0.844 32.649 31.823 -0.031 0.000 1.022 205 V HN 0.889 nan 8.190 nan 0.000 0.427 206 Y N 1.886 122.328 120.300 0.236 0.000 2.335 206 Y HA 0.748 5.297 4.550 -0.002 0.000 0.339 206 Y C 0.195 176.216 175.900 0.202 0.000 0.987 206 Y CA -0.509 57.757 58.100 0.277 0.000 1.140 206 Y CB 1.995 40.700 38.460 0.409 0.000 1.173 206 Y HN 0.591 nan 8.280 nan 0.000 0.486 207 V N 4.852 124.891 119.914 0.209 0.000 2.628 207 V HA 0.491 4.610 4.120 -0.002 0.000 0.306 207 V C -0.222 175.951 176.094 0.132 0.000 1.045 207 V CA -1.379 61.025 62.300 0.173 0.000 0.905 207 V CB 1.876 33.747 31.823 0.080 0.000 0.997 207 V HN 0.676 nan 8.190 nan 0.000 0.436 208 R N 3.233 123.884 120.500 0.253 0.000 2.390 208 R HA 0.439 4.778 4.340 -0.002 0.000 0.291 208 R C -1.323 175.274 176.300 0.494 0.000 1.070 208 R CA -0.288 55.945 56.100 0.222 0.000 1.014 208 R CB 0.673 31.049 30.300 0.128 0.000 1.007 208 R HN 0.435 nan 8.270 nan 0.000 0.466 209 F N 3.839 123.816 119.950 0.045 0.000 2.359 209 F HA 0.341 4.867 4.527 -0.002 0.000 0.369 209 F C -2.009 173.828 175.800 0.062 0.000 1.084 209 F CA -3.570 54.457 58.000 0.045 0.000 1.096 209 F CB 1.156 39.978 39.000 -0.296 0.000 1.335 209 F HN 0.229 nan 8.300 nan 0.000 0.457 210 P HA 0.053 nan 4.420 nan 0.000 0.264 210 P C -0.005 177.395 177.300 0.167 0.000 1.193 210 P CA 0.097 63.265 63.100 0.113 0.000 0.763 210 P CB 0.700 32.396 31.700 -0.006 0.000 0.810 211 L N 3.816 125.118 121.223 0.131 0.000 2.426 211 L HA 0.105 4.444 4.340 -0.002 0.000 0.271 211 L C 1.698 178.622 176.870 0.090 0.000 1.169 211 L CA 0.158 55.080 54.840 0.136 0.000 0.836 211 L CB 0.383 42.496 42.059 0.091 0.000 1.112 211 L HN 0.461 nan 8.230 nan 0.000 0.465 212 K N 1.064 121.516 120.400 0.086 0.000 2.296 212 K HA 0.015 4.334 4.320 -0.002 0.000 0.200 212 K C 0.014 176.630 176.600 0.026 0.000 1.048 212 K CA 0.839 57.152 56.287 0.043 0.000 0.966 212 K CB 0.345 32.863 32.500 0.030 0.000 0.754 212 K HN 0.449 nan 8.250 nan 0.000 0.466 213 E N -0.046 120.170 120.200 0.027 0.000 3.666 213 E HA 0.111 4.460 4.350 -0.002 0.000 0.230 213 E C -2.347 174.257 176.600 0.006 0.000 1.235 213 E CA -1.492 54.915 56.400 0.010 0.000 1.096 213 E CB 1.431 31.132 29.700 0.002 0.000 1.287 213 E HN 0.006 nan 8.360 nan 0.000 0.406 214 P HA -0.237 nan 4.420 nan 0.000 0.217 214 P C 1.453 178.749 177.300 -0.006 0.000 1.148 214 P CA 1.316 64.420 63.100 0.006 0.000 0.828 214 P CB 0.194 31.902 31.700 0.013 0.000 0.783 215 K N 0.330 120.727 120.400 -0.006 0.000 2.103 215 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 215 K C 1.634 178.222 176.600 -0.020 0.000 1.048 215 K CA 1.246 57.527 56.287 -0.010 0.000 0.930 215 K CB -0.672 31.824 32.500 -0.007 0.000 0.716 215 K HN -0.080 nan 8.250 nan 0.000 0.444 216 K N 0.466 120.852 120.400 -0.024 0.000 2.520 216 K HA -0.085 4.234 4.320 -0.002 0.000 0.197 216 K C 1.025 177.590 176.600 -0.058 0.000 1.043 216 K CA 0.789 57.054 56.287 -0.036 0.000 0.944 216 K CB 0.012 32.490 32.500 -0.036 0.000 0.770 216 K HN 0.270 nan 8.250 nan 0.000 0.480 217 L N -1.629 119.559 121.223 -0.059 0.000 3.086 217 L HA 0.243 4.582 4.340 -0.002 0.000 0.274 217 L C 0.757 177.600 176.870 -0.045 0.000 1.184 217 L CA 0.339 55.126 54.840 -0.088 0.000 1.002 217 L CB 0.494 42.471 42.059 -0.136 0.000 1.383 217 L HN 0.174 nan 8.230 nan 0.000 0.582 218 G N 0.984 109.771 108.800 -0.023 0.000 2.272 218 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.280 218 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.280 218 G C -0.188 174.716 174.900 0.007 0.000 1.067 218 G CA 0.617 45.714 45.100 -0.005 0.000 0.902 218 G HN 0.241 nan 8.290 nan 0.000 0.500 219 L N -1.319 119.909 121.223 0.008 0.000 2.327 219 L HA 0.824 5.163 4.340 -0.002 0.000 0.258 219 L C 0.042 176.923 176.870 0.018 0.000 1.024 219 L CA -1.342 53.511 54.840 0.022 0.000 0.825 219 L CB 2.071 44.151 42.059 0.035 0.000 1.386 219 L HN 0.438 nan 8.230 nan 0.000 0.417 220 E N -0.427 119.787 120.200 0.022 0.000 2.256 220 E HA 0.450 4.799 4.350 -0.002 0.000 0.267 220 E C -1.279 175.334 176.600 0.022 0.000 0.892 220 E CA -1.043 55.368 56.400 0.018 0.000 0.775 220 E CB 1.687 31.396 29.700 0.016 0.000 1.207 220 E HN 0.426 nan 8.360 nan 0.000 0.420 221 K N 0.258 120.668 120.400 0.016 0.000 3.490 221 K HA -0.214 4.104 4.320 -0.002 0.000 0.273 221 K C -0.749 175.865 176.600 0.023 0.000 0.916 221 K CA 0.599 56.894 56.287 0.013 0.000 0.718 221 K CB -1.767 30.740 32.500 0.012 0.000 1.477 221 K HN 0.619 nan 8.250 nan 0.000 0.452 222 A N 1.102 123.940 122.820 0.029 0.000 2.306 222 A HA 0.639 4.958 4.320 -0.002 0.000 0.314 222 A C -0.015 177.599 177.584 0.050 0.000 1.164 222 A CA -0.319 51.744 52.037 0.044 0.000 0.822 222 A CB 1.211 20.241 19.000 0.050 0.000 1.130 222 A HN 0.224 nan 8.150 nan 0.000 0.496 223 S N 0.779 116.511 115.700 0.053 0.000 2.549 223 S HA 0.569 5.038 4.470 -0.002 0.000 0.280 223 S C -0.535 174.103 174.600 0.064 0.000 1.109 223 S CA -0.524 57.716 58.200 0.066 0.000 0.905 223 S CB 1.200 64.428 63.200 0.048 0.000 1.081 223 S HN 0.609 nan 8.310 nan 0.000 0.477 224 L N 2.264 123.534 121.223 0.078 0.000 2.417 224 L HA 0.443 4.782 4.340 -0.002 0.000 0.268 224 L C -0.457 176.393 176.870 -0.033 0.000 1.158 224 L CA -0.345 54.512 54.840 0.028 0.000 0.819 224 L CB 0.289 42.337 42.059 -0.019 0.000 1.112 224 L HN 0.376 nan 8.230 nan 0.000 0.458 225 L N 4.003 125.199 121.223 -0.046 0.000 2.313 225 L HA 0.511 4.850 4.340 -0.002 0.000 0.283 225 L C -0.483 176.348 176.870 -0.065 0.000 1.013 225 L CA -0.743 54.057 54.840 -0.067 0.000 0.816 225 L CB 1.889 43.901 42.059 -0.078 0.000 1.236 225 L HN 0.508 nan 8.230 nan 0.000 0.419 226 I N 0.709 121.185 120.570 -0.156 0.000 2.693 226 I HA 0.613 4.782 4.170 -0.002 0.000 0.303 226 I C -1.162 174.971 176.117 0.027 0.000 1.025 226 I CA -0.587 60.621 61.300 -0.154 0.000 1.086 226 I CB 1.744 39.439 38.000 -0.508 0.000 1.268 226 I HN 0.563 nan 8.210 nan 0.000 0.440 227 W N 4.364 125.568 121.300 -0.159 0.000 2.736 227 W HA 0.791 5.450 4.660 -0.001 0.000 0.335 227 W C -1.161 175.235 176.519 -0.205 0.000 1.059 227 W CA -0.397 56.771 57.345 -0.295 0.000 1.226 227 W CB 1.880 31.092 29.460 -0.413 0.000 1.416 227 W HN 0.882 nan 8.180 nan 0.000 0.505 228 T N 2.590 116.526 114.554 -1.029 0.000 2.982 228 T HA 0.252 4.601 4.350 -0.002 0.000 0.321 228 T C 0.523 174.550 174.700 -1.122 0.000 1.229 228 T CA 0.067 61.590 62.100 -0.961 0.000 1.044 228 T CB 1.214 69.815 68.868 -0.444 0.000 1.184 228 T HN 0.511 nan 8.240 nan 0.000 0.477 229 T N -0.296 113.687 114.554 -0.951 0.000 3.107 229 T HA 0.210 4.559 4.350 -0.002 0.000 0.249 229 T C 0.768 175.258 174.700 -0.349 0.000 1.096 229 T CA 0.545 62.282 62.100 -0.604 0.000 1.012 229 T CB -0.371 68.254 68.868 -0.406 0.000 0.977 229 T HN 0.788 nan 8.240 nan 0.000 0.527 230 T N -0.385 113.925 114.554 -0.407 0.000 3.418 230 T HA 0.418 4.767 4.350 -0.002 0.000 0.315 230 T C -2.298 172.094 174.700 -0.513 0.000 1.447 230 T CA -1.430 60.420 62.100 -0.417 0.000 1.641 230 T CB 1.478 69.936 68.868 -0.682 0.000 0.904 230 T HN -0.120 nan 8.240 nan 0.000 0.640 231 P HA -0.108 nan 4.420 nan 0.000 0.221 231 P C 1.786 178.995 177.300 -0.150 0.000 1.145 231 P CA 0.887 63.873 63.100 -0.190 0.000 0.795 231 P CB -0.266 31.383 31.700 -0.086 0.000 0.775 232 W N 1.267 122.448 121.300 -0.197 0.000 2.538 232 W HA -0.038 4.621 4.660 -0.001 0.000 0.254 232 W C 0.666 177.052 176.519 -0.220 0.000 1.249 232 W CA 1.463 58.669 57.345 -0.232 0.000 1.253 232 W CB -2.223 27.126 29.460 -0.185 0.000 1.130 232 W HN 0.079 nan 8.180 nan 0.000 0.618 233 T N -1.300 112.820 114.554 -0.723 0.000 3.100 233 T HA 0.046 4.395 4.350 -0.002 0.000 0.253 233 T C 1.864 176.563 174.700 -0.002 0.000 1.118 233 T CA 0.296 61.980 62.100 -0.693 0.000 1.058 233 T CB -0.653 67.491 68.868 -1.206 0.000 0.953 233 T HN 0.170 nan 8.240 nan 0.000 0.515 234 L N 0.990 122.182 121.223 -0.053 0.000 2.127 234 L HA 0.012 4.350 4.340 -0.002 0.000 0.211 234 L C -0.530 176.513 176.870 0.288 0.000 1.089 234 L CA 1.151 55.995 54.840 0.007 0.000 0.757 234 L CB -1.344 40.742 42.059 0.045 0.000 0.899 234 L HN 0.250 nan 8.230 nan 0.000 0.434 235 P HA -0.093 nan 4.420 nan 0.000 0.223 235 P C 1.311 178.816 177.300 0.341 0.000 1.151 235 P CA 1.330 64.647 63.100 0.361 0.000 0.787 235 P CB -0.105 31.745 31.700 0.249 0.000 0.788 236 G N -1.097 107.930 108.800 0.378 0.000 2.985 236 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.209 236 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.209 236 G C 0.494 175.608 174.900 0.357 0.000 1.165 236 G CA -0.171 45.143 45.100 0.356 0.000 0.776 236 G HN 0.267 nan 8.290 nan 0.000 0.541 237 N N 0.233 119.216 118.700 0.471 0.000 2.407 237 N HA 0.164 4.903 4.740 -0.002 0.000 0.250 237 N C 1.182 176.886 175.510 0.323 0.000 1.236 237 N CA 0.757 54.118 53.050 0.519 0.000 0.879 237 N CB 1.291 40.117 38.487 0.564 0.000 1.088 237 N HN 0.066 nan 8.380 nan 0.000 0.450 238 V N -0.214 119.803 119.914 0.171 0.000 3.426 238 V HA 0.728 4.846 4.120 -0.002 0.000 0.279 238 V C 0.239 176.245 176.094 -0.146 0.000 1.544 238 V CA 0.543 62.757 62.300 -0.144 0.000 1.017 238 V CB -0.724 30.984 31.823 -0.192 0.000 0.821 238 V HN 0.730 nan 8.190 nan 0.000 0.432 239 A N -0.055 122.838 122.820 0.121 0.000 2.540 239 A HA 0.954 5.273 4.320 -0.002 0.000 0.291 239 A C -1.040 176.730 177.584 0.311 0.000 1.083 239 A CA -0.205 51.890 52.037 0.097 0.000 0.650 239 A CB 0.912 19.757 19.000 -0.257 0.000 1.292 239 A HN 1.731 nan 8.150 nan 0.000 0.435 240 A N -0.068 122.891 122.820 0.231 0.000 2.375 240 A HA 0.804 5.122 4.320 -0.002 0.000 0.291 240 A C -0.087 177.515 177.584 0.031 0.000 1.160 240 A CA 0.257 52.373 52.037 0.133 0.000 0.747 240 A CB 0.630 19.634 19.000 0.006 0.000 1.170 240 A HN 2.413 nan 8.150 nan 0.000 0.458 241 A N 2.041 124.869 122.820 0.014 0.000 2.331 241 A HA 0.708 5.027 4.320 -0.002 0.000 0.283 241 A C 0.309 177.874 177.584 -0.032 0.000 1.142 241 A CA 0.036 52.051 52.037 -0.037 0.000 0.812 241 A CB 0.307 19.277 19.000 -0.050 0.000 1.074 241 A HN 2.091 nan 8.150 nan 0.000 0.497 242 V N 0.494 120.368 119.914 -0.066 0.000 3.074 242 V HA 0.598 4.717 4.120 -0.002 0.000 0.314 242 V C -0.263 175.837 176.094 0.010 0.000 1.117 242 V CA -0.865 61.425 62.300 -0.018 0.000 1.014 242 V CB 1.326 32.965 31.823 -0.306 0.000 1.057 242 V HN 0.979 nan 8.190 nan 0.000 0.438 243 H N 3.888 122.965 119.070 0.012 0.000 2.620 243 H HA 0.453 5.008 4.556 -0.002 0.000 0.313 243 H C -1.645 173.615 175.328 -0.113 0.000 1.075 243 H CA -1.623 54.257 56.048 -0.281 0.000 1.397 243 H CB 2.194 31.343 29.762 -1.021 0.000 1.446 243 H HN 0.572 nan 8.280 nan 0.000 0.493 244 P HA -0.200 nan 4.420 nan 0.000 0.219 244 P C 0.184 177.610 177.300 0.210 0.000 1.146 244 P CA 1.423 64.582 63.100 0.099 0.000 0.808 244 P CB 0.400 32.097 31.700 -0.005 0.000 0.779 245 E N -2.293 118.110 120.200 0.338 0.000 2.452 245 E HA 0.024 4.373 4.350 -0.002 0.000 0.197 245 E C 0.209 176.912 176.600 0.172 0.000 1.022 245 E CA -0.135 56.385 56.400 0.199 0.000 0.890 245 E CB -0.111 29.689 29.700 0.168 0.000 0.918 245 E HN 0.276 nan 8.360 nan 0.000 0.496 246 Y N 1.432 121.752 120.300 0.034 0.000 2.298 246 Y HA 0.180 4.729 4.550 -0.002 0.000 0.329 246 Y C 0.897 176.711 175.900 -0.144 0.000 1.293 246 Y CA -1.125 56.870 58.100 -0.175 0.000 1.388 246 Y CB 0.414 38.662 38.460 -0.354 0.000 1.309 246 Y HN -0.304 nan 8.280 nan 0.000 0.544 247 T N 2.470 116.968 114.554 -0.095 0.000 2.771 247 T HA 0.368 4.717 4.350 -0.002 0.000 0.291 247 T C -0.907 173.557 174.700 -0.392 0.000 0.954 247 T CA -0.339 61.673 62.100 -0.147 0.000 1.045 247 T CB -0.214 68.567 68.868 -0.145 0.000 0.917 247 T HN 0.253 nan 8.240 nan 0.000 0.484 248 Y N 1.236 121.419 120.300 -0.195 0.000 2.419 248 Y HA 0.635 5.184 4.550 -0.002 0.000 0.328 248 Y C 0.382 175.855 175.900 -0.713 0.000 1.162 248 Y CA -0.862 57.063 58.100 -0.292 0.000 1.174 248 Y CB 1.483 39.882 38.460 -0.103 0.000 1.228 248 Y HN 0.764 nan 8.280 nan 0.000 0.473 249 A N 1.114 123.722 122.820 -0.353 0.000 2.475 249 A HA 0.855 5.174 4.320 -0.002 0.000 0.301 249 A C -1.464 175.909 177.584 -0.351 0.000 1.059 249 A CA -0.690 51.003 52.037 -0.574 0.000 0.710 249 A CB 0.903 19.493 19.000 -0.683 0.000 1.288 249 A HN 0.822 nan 8.150 nan 0.000 0.408 250 A N 1.280 123.937 122.820 -0.271 0.000 2.274 250 A HA 0.747 5.066 4.320 -0.002 0.000 0.309 250 A C -1.011 176.434 177.584 -0.232 0.000 1.226 250 A CA -0.224 51.800 52.037 -0.022 0.000 0.853 250 A CB -0.196 18.896 19.000 0.152 0.000 1.146 250 A HN 0.647 nan 8.150 nan 0.000 0.518 251 F N 0.585 120.537 119.950 0.003 0.000 2.443 251 F HA 0.490 5.016 4.527 -0.002 0.000 0.335 251 F C 0.544 176.340 175.800 -0.006 0.000 1.104 251 F CA -0.434 57.556 58.000 -0.017 0.000 1.013 251 F CB 2.088 41.059 39.000 -0.048 0.000 1.136 251 F HN 0.588 nan 8.300 nan 0.000 0.470 252 Q N 2.405 122.306 119.800 0.169 0.000 2.360 252 Q HA 0.522 4.860 4.340 -0.002 0.000 0.254 252 Q C -1.502 174.564 176.000 0.111 0.000 0.975 252 Q CA -0.201 55.666 55.803 0.107 0.000 0.912 252 Q CB 1.120 29.898 28.738 0.066 0.000 1.212 252 Q HN 0.521 nan 8.270 nan 0.000 0.452 253 V N 5.483 125.456 119.914 0.099 0.000 2.305 253 V HA 0.670 4.789 4.120 -0.002 0.000 0.275 253 V C 0.851 176.995 176.094 0.083 0.000 1.020 253 V CA 0.250 62.608 62.300 0.095 0.000 0.811 253 V CB 0.252 32.143 31.823 0.114 0.000 1.031 253 V HN 1.037 nan 8.190 nan 0.000 0.439 254 G N 5.004 113.843 108.800 0.064 0.000 2.561 254 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.289 254 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.289 254 G C 0.480 175.407 174.900 0.046 0.000 1.169 254 G CA 0.715 45.845 45.100 0.051 0.000 0.980 254 G HN 0.750 nan 8.290 nan 0.000 0.550 255 D N 2.397 122.822 120.400 0.042 0.000 2.336 255 D HA 0.320 4.959 4.640 -0.002 0.000 0.228 255 D C 0.827 177.150 176.300 0.038 0.000 1.120 255 D CA 1.006 55.027 54.000 0.035 0.000 0.839 255 D CB -0.230 40.586 40.800 0.026 0.000 0.932 255 D HN 0.746 nan 8.370 nan 0.000 0.509 256 E N -1.481 118.749 120.200 0.050 0.000 2.416 256 E HA 0.706 5.055 4.350 -0.002 0.000 0.273 256 E C -1.434 175.200 176.600 0.057 0.000 0.935 256 E CA -1.479 54.950 56.400 0.049 0.000 0.784 256 E CB 1.565 31.296 29.700 0.053 0.000 1.301 256 E HN -0.070 nan 8.360 nan 0.000 0.454 257 A N 2.404 125.257 122.820 0.054 0.000 2.318 257 A HA 0.595 4.914 4.320 -0.002 0.000 0.317 257 A C -0.876 176.749 177.584 0.069 0.000 1.159 257 A CA -0.786 51.295 52.037 0.072 0.000 0.799 257 A CB 0.504 19.545 19.000 0.068 0.000 1.194 257 A HN 0.542 nan 8.150 nan 0.000 0.479 258 L N 3.320 124.596 121.223 0.089 0.000 2.322 258 L HA 0.516 4.855 4.340 -0.002 0.000 0.281 258 L C -0.741 176.229 176.870 0.167 0.000 1.014 258 L CA -0.404 54.460 54.840 0.040 0.000 0.815 258 L CB 1.743 43.717 42.059 -0.142 0.000 1.247 258 L HN 0.598 nan 8.230 nan 0.000 0.421 259 I N 5.332 125.992 120.570 0.151 0.000 2.321 259 I HA 0.479 4.648 4.170 -0.002 0.000 0.291 259 I C -0.176 176.085 176.117 0.239 0.000 0.998 259 I CA -0.325 61.119 61.300 0.241 0.000 1.227 259 I CB 1.173 39.324 38.000 0.251 0.000 1.368 259 I HN 0.493 nan 8.210 nan 0.000 0.466 260 L N 2.658 124.080 121.223 0.333 0.000 2.801 260 L HA 0.618 4.957 4.340 -0.002 0.000 0.264 260 L C -0.509 176.568 176.870 0.345 0.000 1.086 260 L CA -1.054 53.987 54.840 0.335 0.000 0.920 260 L CB 1.343 43.488 42.059 0.144 0.000 1.529 260 L HN 0.304 nan 8.230 nan 0.000 0.399 261 E N 1.291 121.579 120.200 0.147 0.000 2.413 261 E HA -0.070 4.279 4.350 -0.002 0.000 0.263 261 E C 0.603 177.144 176.600 -0.098 0.000 1.015 261 E CA 0.852 57.073 56.400 -0.299 0.000 0.916 261 E CB 1.310 30.793 29.700 -0.361 0.000 0.947 261 E HN 0.823 nan 8.360 nan 0.000 0.440 262 E N 3.563 123.669 120.200 -0.157 0.000 2.077 262 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 262 E C 1.546 178.160 176.600 0.023 0.000 0.989 262 E CA 1.357 57.762 56.400 0.008 0.000 0.800 262 E CB -0.370 29.262 29.700 -0.113 0.000 0.746 262 E HN 0.636 nan 8.360 nan 0.000 0.452 263 G N 1.328 110.066 108.800 -0.104 0.000 2.414 263 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.215 263 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.215 263 G C 1.532 176.365 174.900 -0.111 0.000 1.188 263 G CA 0.854 45.889 45.100 -0.108 0.000 0.783 263 G HN 0.146 nan 8.290 nan 0.000 0.537 264 L N 1.786 122.929 121.223 -0.133 0.000 2.042 264 L HA 0.034 4.373 4.340 -0.002 0.000 0.210 264 L C 3.092 179.853 176.870 -0.182 0.000 1.076 264 L CA 1.672 56.429 54.840 -0.138 0.000 0.749 264 L CB -1.400 40.593 42.059 -0.110 0.000 0.893 264 L HN 0.271 nan 8.230 nan 0.000 0.432 265 G N -0.791 107.897 108.800 -0.187 0.000 2.446 265 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 265 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 265 G C 1.793 176.325 174.900 -0.612 0.000 1.168 265 G CA 0.574 45.368 45.100 -0.510 0.000 0.771 265 G HN 0.335 nan 8.290 nan 0.000 0.551 266 R N 0.268 120.627 120.500 -0.235 0.000 2.115 266 R HA 0.027 4.365 4.340 -0.002 0.000 0.230 266 R C 2.555 178.757 176.300 -0.165 0.000 1.111 266 R CA 1.057 57.070 56.100 -0.146 0.000 0.976 266 R CB -0.205 30.103 30.300 0.013 0.000 0.870 266 R HN 0.321 nan 8.270 nan 0.000 0.445 267 K N 0.489 120.793 120.400 -0.161 0.000 2.062 267 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 267 K C 2.037 178.538 176.600 -0.165 0.000 1.051 267 K CA 0.838 57.042 56.287 -0.137 0.000 0.941 267 K CB -0.119 32.306 32.500 -0.125 0.000 0.719 267 K HN 0.015 nan 8.250 nan 0.000 0.440 268 L N 0.805 121.890 121.223 -0.229 0.000 2.072 268 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 268 L C 1.580 178.312 176.870 -0.230 0.000 1.079 268 L CA 1.625 56.313 54.840 -0.254 0.000 0.752 268 L CB 0.021 41.866 42.059 -0.357 0.000 0.906 268 L HN 0.079 nan 8.230 nan 0.000 0.436 269 L N -0.741 120.303 121.223 -0.298 0.000 2.590 269 L HA 0.460 4.798 4.340 -0.002 0.000 0.227 269 L C 0.543 177.327 176.870 -0.144 0.000 1.099 269 L CA 0.176 54.873 54.840 -0.237 0.000 0.872 269 L CB -0.227 41.588 42.059 -0.407 0.000 1.088 269 L HN 0.370 nan 8.230 nan 0.000 0.479 270 G N 0.568 109.289 108.800 -0.132 0.000 3.069 270 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.686 270 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.686 270 G C -0.095 174.782 174.900 -0.037 0.000 1.161 270 G CA -0.772 44.287 45.100 -0.067 0.000 0.804 270 G HN 0.049 nan 8.290 nan 0.000 0.608 271 E N 0.927 121.115 120.200 -0.021 0.000 2.265 271 E HA 0.010 4.359 4.350 -0.002 0.000 0.196 271 E C 2.504 179.121 176.600 0.029 0.000 0.996 271 E CA 1.761 58.166 56.400 0.008 0.000 0.832 271 E CB -0.103 29.594 29.700 -0.004 0.000 0.756 271 E HN 0.910 nan 8.360 nan 0.000 0.491 272 G N -0.121 108.689 108.800 0.018 0.000 2.813 272 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.209 272 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.209 272 G C 0.457 175.385 174.900 0.047 0.000 1.150 272 G CA 0.069 45.184 45.100 0.025 0.000 0.785 272 G HN 0.135 nan 8.290 nan 0.000 0.535 273 T N 3.045 117.641 114.554 0.070 0.000 2.888 273 T HA 0.333 4.682 4.350 -0.002 0.000 0.301 273 T C -2.291 172.508 174.700 0.165 0.000 1.001 273 T CA -0.658 61.512 62.100 0.116 0.000 1.147 273 T CB 1.453 70.392 68.868 0.118 0.000 0.931 273 T HN -0.037 nan 8.240 nan 0.000 0.541 274 P HA 0.182 nan 4.420 nan 0.000 0.267 274 P C -0.817 176.508 177.300 0.042 0.000 1.205 274 P CA -0.301 62.839 63.100 0.067 0.000 0.765 274 P CB 0.406 32.133 31.700 0.045 0.000 0.828 275 V N 5.312 125.189 119.914 -0.062 0.000 2.370 275 V HA 0.122 4.241 4.120 -0.002 0.000 0.279 275 V C 1.485 177.489 176.094 -0.150 0.000 1.029 275 V CA -0.020 62.133 62.300 -0.245 0.000 0.870 275 V CB 0.976 32.611 31.823 -0.313 0.000 0.984 275 V HN 0.536 nan 8.190 nan 0.000 0.451 276 L N 3.752 124.893 121.223 -0.138 0.000 2.162 276 L HA 0.239 4.578 4.340 -0.002 0.000 0.205 276 L C 0.892 177.738 176.870 -0.039 0.000 1.086 276 L CA 1.082 55.889 54.840 -0.055 0.000 0.778 276 L CB -0.037 42.016 42.059 -0.011 0.000 0.928 276 L HN 0.552 nan 8.230 nan 0.000 0.446 277 K N -1.545 118.817 120.400 -0.062 0.000 2.579 277 K HA 0.452 4.771 4.320 -0.002 0.000 0.284 277 K C -1.233 175.291 176.600 -0.128 0.000 0.990 277 K CA -0.542 55.753 56.287 0.013 0.000 0.880 277 K CB 2.571 35.198 32.500 0.212 0.000 1.488 277 K HN -0.354 nan 8.250 nan 0.000 0.425 278 T N 1.291 115.780 114.554 -0.108 0.000 2.933 278 T HA 0.800 5.148 4.350 -0.002 0.000 0.305 278 T C -1.916 172.653 174.700 -0.219 0.000 1.092 278 T CA -0.642 61.223 62.100 -0.392 0.000 1.008 278 T CB 0.524 69.243 68.868 -0.248 0.000 1.102 278 T HN 0.453 nan 8.240 nan 0.000 0.469 279 F N 1.294 121.276 119.950 0.054 0.000 2.719 279 F HA 0.722 5.248 4.527 -0.002 0.000 0.309 279 F C -3.168 172.721 175.800 0.149 0.000 1.138 279 F CA -2.637 55.411 58.000 0.079 0.000 0.943 279 F CB 0.201 39.241 39.000 0.067 0.000 1.304 279 F HN 0.243 nan 8.300 nan 0.000 0.445 280 P HA 0.240 nan 4.420 nan 0.000 0.275 280 P C 0.737 178.278 177.300 0.401 0.000 1.228 280 P CA 0.048 63.323 63.100 0.292 0.000 0.786 280 P CB 1.300 33.118 31.700 0.196 0.000 0.927 281 G N 2.623 111.708 108.800 0.475 0.000 2.469 281 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.220 281 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.220 281 G C 1.482 176.479 174.900 0.162 0.000 1.136 281 G CA 1.058 46.365 45.100 0.345 0.000 0.759 281 G HN 0.461 nan 8.290 nan 0.000 0.562 282 K N 1.471 121.967 120.400 0.160 0.000 2.127 282 K HA -0.016 4.302 4.320 -0.002 0.000 0.208 282 K C 2.447 179.098 176.600 0.086 0.000 1.047 282 K CA 1.789 58.138 56.287 0.103 0.000 0.927 282 K CB -0.716 31.840 32.500 0.095 0.000 0.716 282 K HN 0.222 nan 8.250 nan 0.000 0.450 283 A N 0.196 123.082 122.820 0.110 0.000 2.121 283 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 283 A C 1.933 179.510 177.584 -0.012 0.000 1.154 283 A CA 1.177 53.246 52.037 0.054 0.000 0.679 283 A CB -0.457 18.588 19.000 0.075 0.000 0.795 283 A HN 0.343 nan 8.150 nan 0.000 0.458 284 L N -0.604 120.620 121.223 0.001 0.000 2.509 284 L HA 0.081 4.420 4.340 -0.002 0.000 0.222 284 L C 1.083 177.958 176.870 0.007 0.000 1.123 284 L CA -0.126 54.690 54.840 -0.040 0.000 0.856 284 L CB -0.362 41.660 42.059 -0.062 0.000 0.985 284 L HN 0.472 nan 8.230 nan 0.000 0.456 285 E N 1.043 121.264 120.200 0.034 0.000 2.529 285 E HA 0.030 4.378 4.350 -0.002 0.000 0.259 285 E C 1.189 177.824 176.600 0.058 0.000 0.966 285 E CA 0.897 57.343 56.400 0.076 0.000 0.937 285 E CB 0.309 30.074 29.700 0.108 0.000 0.923 285 E HN 0.336 nan 8.360 nan 0.000 0.468 286 G N 3.900 112.760 108.800 0.100 0.000 2.253 286 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.251 286 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.251 286 G C 0.348 175.265 174.900 0.030 0.000 0.998 286 G CA 0.092 45.158 45.100 -0.057 0.000 0.621 286 G HN 0.552 nan 8.290 nan 0.000 0.524 287 L N 3.398 124.680 121.223 0.098 0.000 2.615 287 L HA 0.198 4.537 4.340 -0.002 0.000 0.271 287 L C -1.226 175.778 176.870 0.223 0.000 1.183 287 L CA -0.876 54.030 54.840 0.111 0.000 0.933 287 L CB 0.478 42.594 42.059 0.096 0.000 1.199 287 L HN 0.143 nan 8.230 nan 0.000 0.487 288 P HA 0.228 nan 4.420 nan 0.000 0.281 288 P C -1.542 175.868 177.300 0.184 0.000 1.249 288 P CA -0.107 63.084 63.100 0.152 0.000 0.810 288 P CB 1.135 32.875 31.700 0.066 0.000 1.008 289 Y N -2.284 118.081 120.300 0.108 0.000 2.615 289 Y HA 0.642 5.190 4.550 -0.002 0.000 0.341 289 Y C -0.872 174.997 175.900 -0.052 0.000 1.089 289 Y CA -1.215 56.915 58.100 0.051 0.000 1.049 289 Y CB 0.310 38.834 38.460 0.106 0.000 1.296 289 Y HN 0.114 nan 8.280 nan 0.000 0.470 290 T N 5.225 119.858 114.554 0.132 0.000 2.733 290 T HA 0.398 4.746 4.350 -0.002 0.000 0.294 290 T C -2.667 172.002 174.700 -0.052 0.000 0.956 290 T CA -1.234 60.839 62.100 -0.045 0.000 0.987 290 T CB 0.903 69.791 68.868 0.032 0.000 0.920 290 T HN 0.451 nan 8.240 nan 0.000 0.470 291 P HA 0.287 nan 4.420 nan 0.000 0.278 291 P C -2.094 174.878 177.300 -0.546 0.000 1.258 291 P CA -1.802 60.935 63.100 -0.606 0.000 0.811 291 P CB 1.180 32.340 31.700 -0.899 0.000 1.063 292 P HA -0.053 nan 4.420 nan 0.000 0.222 292 P C -0.233 176.327 177.300 -1.233 0.000 1.153 292 P CA 1.498 63.780 63.100 -1.362 0.000 0.798 292 P CB 0.039 30.809 31.700 -1.550 0.000 0.796 293 Y N 0.055 120.210 120.300 -0.242 0.000 2.662 293 Y HA 0.407 4.956 4.550 -0.001 0.000 0.358 293 Y C -2.386 173.454 175.900 -0.100 0.000 1.041 293 Y CA -2.889 55.143 58.100 -0.114 0.000 1.184 293 Y CB 0.629 39.104 38.460 0.025 0.000 1.114 293 Y HN -0.080 nan 8.280 nan 0.000 0.650 294 P HA -0.011 nan 4.420 nan 0.000 0.262 294 P C -0.341 177.018 177.300 0.099 0.000 1.182 294 P CA 0.361 63.387 63.100 -0.123 0.000 0.761 294 P CB 0.748 32.346 31.700 -0.170 0.000 0.795 295 Q N 1.527 121.487 119.800 0.266 0.000 2.297 295 Q HA 0.577 4.915 4.340 -0.002 0.000 0.269 295 Q C -0.147 175.955 176.000 0.169 0.000 1.051 295 Q CA -1.002 54.916 55.803 0.193 0.000 0.869 295 Q CB 1.657 30.511 28.738 0.193 0.000 1.346 295 Q HN 0.388 nan 8.270 nan 0.000 0.457 296 A N 2.103 124.980 122.820 0.095 0.000 3.037 296 A HA 0.301 4.620 4.320 -0.002 0.000 0.272 296 A C 0.047 177.657 177.584 0.043 0.000 1.723 296 A CA -0.148 51.930 52.037 0.069 0.000 1.413 296 A CB -0.991 18.035 19.000 0.043 0.000 1.112 296 A HN 0.497 nan 8.150 nan 0.000 0.606 297 L N 0.728 121.971 121.223 0.034 0.000 2.367 297 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 297 L C 1.448 178.302 176.870 -0.027 0.000 1.129 297 L CA -0.254 54.556 54.840 -0.050 0.000 0.839 297 L CB 0.786 42.710 42.059 -0.224 0.000 1.133 297 L HN 0.695 nan 8.230 nan 0.000 0.453 298 E N 1.889 122.075 120.200 -0.023 0.000 2.118 298 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 298 E C 0.374 176.979 176.600 0.010 0.000 0.992 298 E CA 1.431 57.830 56.400 -0.001 0.000 0.804 298 E CB 0.348 30.049 29.700 0.002 0.000 0.741 298 E HN 0.429 nan 8.360 nan 0.000 0.458 299 K N -1.768 118.629 120.400 -0.005 0.000 2.551 299 K HA 0.487 4.806 4.320 -0.002 0.000 0.269 299 K C -0.804 175.772 176.600 -0.040 0.000 0.949 299 K CA -0.067 56.254 56.287 0.056 0.000 0.849 299 K CB 1.968 34.538 32.500 0.116 0.000 1.411 299 K HN 0.145 nan 8.250 nan 0.000 0.432 300 G N 0.754 109.576 108.800 0.036 0.000 2.302 300 G HA2 0.094 4.053 3.960 -0.002 0.000 0.276 300 G HA3 0.094 4.053 3.960 -0.002 0.000 0.276 300 G C -1.520 173.189 174.900 -0.319 0.000 1.316 300 G CA -0.225 44.642 45.100 -0.390 0.000 0.988 300 G HN 0.743 nan 8.290 nan 0.000 0.479 301 Y N -1.876 118.168 120.300 -0.428 0.000 3.234 301 Y HA -0.013 4.536 4.550 -0.002 0.000 0.207 301 Y C 0.394 175.869 175.900 -0.709 0.000 1.316 301 Y CA 1.394 59.031 58.100 -0.771 0.000 1.309 301 Y CB -2.609 35.432 38.460 -0.698 0.000 1.408 301 Y HN 1.629 nan 8.280 nan 0.000 0.544 302 F N -3.900 115.990 119.950 -0.099 0.000 2.643 302 F HA 0.836 5.362 4.527 -0.002 0.000 0.314 302 F C -0.670 175.260 175.800 0.217 0.000 1.096 302 F CA -2.379 55.672 58.000 0.086 0.000 0.953 302 F CB 0.574 39.566 39.000 -0.014 0.000 1.345 302 F HN -0.298 nan 8.300 nan 0.000 0.468 303 V N 3.203 123.386 119.914 0.448 0.000 2.521 303 V HA 0.474 4.593 4.120 -0.002 0.000 0.286 303 V C 0.232 176.390 176.094 0.106 0.000 1.034 303 V CA -0.189 62.239 62.300 0.213 0.000 1.045 303 V CB 0.590 32.496 31.823 0.139 0.000 0.974 303 V HN 0.832 nan 8.190 nan 0.000 0.480 304 V N 4.053 123.896 119.914 -0.119 0.000 3.019 304 V HA 0.698 4.817 4.120 -0.002 0.000 0.317 304 V C -0.465 175.565 176.094 -0.107 0.000 1.094 304 V CA -1.095 60.994 62.300 -0.351 0.000 1.000 304 V CB 1.953 33.331 31.823 -0.742 0.000 1.060 304 V HN 0.598 nan 8.190 nan 0.000 0.443 305 L N 2.348 123.602 121.223 0.051 0.000 2.322 305 L HA 0.921 5.260 4.340 -0.002 0.000 0.279 305 L C 0.129 176.953 176.870 -0.077 0.000 1.036 305 L CA -0.507 54.335 54.840 0.003 0.000 0.807 305 L CB 1.591 43.681 42.059 0.051 0.000 1.226 305 L HN 1.034 nan 8.230 nan 0.000 0.433 306 A N 1.282 123.930 122.820 -0.287 0.000 2.465 306 A HA 0.409 4.728 4.320 -0.002 0.000 0.292 306 A C -0.482 176.694 177.584 -0.679 0.000 1.041 306 A CA -0.554 51.160 52.037 -0.538 0.000 0.718 306 A CB 1.252 19.652 19.000 -1.000 0.000 1.266 306 A HN 0.717 nan 8.150 nan 0.000 0.403 307 D N 0.589 120.660 120.400 -0.547 0.000 2.269 307 D HA -0.085 4.554 4.640 -0.002 0.000 0.208 307 D C 1.314 177.469 176.300 -0.241 0.000 0.963 307 D CA 2.128 55.808 54.000 -0.533 0.000 0.864 307 D CB -0.184 40.465 40.800 -0.251 0.000 0.936 307 D HN 0.790 nan 8.370 nan 0.000 0.505 308 Y N -0.854 119.432 120.300 -0.024 0.000 2.583 308 Y HA 0.192 4.741 4.550 -0.002 0.000 0.293 308 Y C 0.681 176.654 175.900 0.122 0.000 1.157 308 Y CA -0.345 57.790 58.100 0.058 0.000 1.315 308 Y CB -0.758 37.726 38.460 0.041 0.000 1.021 308 Y HN -0.330 nan 8.280 nan 0.000 0.536 309 V N 2.031 121.936 119.914 -0.015 0.000 2.540 309 V HA -0.034 4.085 4.120 -0.002 0.000 0.297 309 V C 0.703 177.024 176.094 0.379 0.000 1.024 309 V CA 0.057 62.464 62.300 0.177 0.000 1.105 309 V CB 0.807 32.693 31.823 0.105 0.000 0.938 309 V HN 0.505 nan 8.190 nan 0.000 0.482 310 S N 3.680 119.580 115.700 0.334 0.000 2.610 310 S HA 0.304 4.773 4.470 -0.002 0.000 0.273 310 S C 0.582 175.308 174.600 0.209 0.000 1.274 310 S CA -0.417 57.949 58.200 0.277 0.000 1.023 310 S CB 1.109 64.409 63.200 0.167 0.000 0.962 310 S HN 0.873 nan 8.310 nan 0.000 0.523 311 Q N 1.520 121.303 119.800 -0.029 0.000 2.139 311 Q HA 0.373 4.711 4.340 -0.002 0.000 0.219 311 Q C 0.120 176.000 176.000 -0.200 0.000 0.805 311 Q CA -0.386 55.250 55.803 -0.278 0.000 1.024 311 Q CB 0.322 28.532 28.738 -0.879 0.000 1.163 311 Q HN 0.572 nan 8.270 nan 0.000 0.485 312 E N 0.995 121.132 120.200 -0.104 0.000 2.364 312 E HA 0.145 4.494 4.350 -0.002 0.000 0.196 312 E C -0.553 175.979 176.600 -0.113 0.000 0.990 312 E CA 0.576 56.916 56.400 -0.101 0.000 0.886 312 E CB 0.620 30.284 29.700 -0.061 0.000 0.866 312 E HN 0.427 nan 8.360 nan 0.000 0.493 313 D N -1.660 118.676 120.400 -0.107 0.000 2.579 313 D HA 0.501 5.140 4.640 -0.002 0.000 0.257 313 D C 0.320 176.495 176.300 -0.208 0.000 1.176 313 D CA 0.144 54.019 54.000 -0.208 0.000 0.914 313 D CB 1.886 42.568 40.800 -0.196 0.000 1.431 313 D HN 0.051 nan 8.370 nan 0.000 0.454 314 G N -0.177 108.324 108.800 -0.499 0.000 2.547 314 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.271 314 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.271 314 G C 0.814 175.701 174.900 -0.022 0.000 1.209 314 G CA 0.981 45.918 45.100 -0.271 0.000 0.959 314 G HN 0.970 nan 8.290 nan 0.000 0.563 315 T N -3.144 111.490 114.554 0.134 0.000 2.975 315 T HA 0.522 4.871 4.350 -0.002 0.000 0.261 315 T C 2.349 177.151 174.700 0.169 0.000 0.984 315 T CA 1.587 63.774 62.100 0.144 0.000 0.911 315 T CB 0.802 69.783 68.868 0.188 0.000 1.127 315 T HN 2.830 nan 8.240 nan 0.000 0.514 316 G N 1.638 110.562 108.800 0.206 0.000 2.176 316 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.232 316 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.232 316 G C -0.071 175.085 174.900 0.427 0.000 0.986 316 G CA 0.037 45.342 45.100 0.342 0.000 0.643 316 G HN 0.656 nan 8.290 nan 0.000 0.522 317 I N 1.098 121.821 120.570 0.255 0.000 2.447 317 I HA 0.510 4.679 4.170 -0.002 0.000 0.287 317 I C -0.304 175.855 176.117 0.070 0.000 1.023 317 I CA -1.134 60.236 61.300 0.117 0.000 1.083 317 I CB 2.170 40.187 38.000 0.028 0.000 1.245 317 I HN -0.128 nan 8.210 nan 0.000 0.434 318 V N 4.856 124.813 119.914 0.071 0.000 2.384 318 V HA 0.186 4.305 4.120 -0.002 0.000 0.287 318 V C -0.099 176.044 176.094 0.081 0.000 1.020 318 V CA -0.744 61.608 62.300 0.086 0.000 0.850 318 V CB 1.379 33.286 31.823 0.139 0.000 0.987 318 V HN 0.747 nan 8.190 nan 0.000 0.436 319 H N 5.317 124.362 119.070 -0.042 0.000 2.975 319 H HA 0.247 4.802 4.556 -0.002 0.000 0.303 319 H C -0.244 175.149 175.328 0.109 0.000 1.023 319 H CA 0.266 56.348 56.048 0.057 0.000 1.473 319 H CB 0.582 30.353 29.762 0.015 0.000 1.498 319 H HN 0.556 nan 8.280 nan 0.000 0.549 320 Q N 3.676 123.493 119.800 0.029 0.000 2.278 320 Q HA 0.572 4.911 4.340 -0.002 0.000 0.257 320 Q C -0.909 175.039 176.000 -0.087 0.000 0.928 320 Q CA -0.531 55.232 55.803 -0.067 0.000 0.932 320 Q CB 1.970 30.727 28.738 0.031 0.000 1.221 320 Q HN 0.808 nan 8.270 nan 0.000 0.434 321 A N 4.173 126.912 122.820 -0.136 0.000 2.457 321 A HA 0.519 4.838 4.320 -0.002 0.000 0.283 321 A C -2.131 175.425 177.584 -0.046 0.000 1.166 321 A CA -1.353 50.681 52.037 -0.004 0.000 0.740 321 A CB 1.166 20.261 19.000 0.158 0.000 1.181 321 A HN 0.347 nan 8.150 nan 0.000 0.446 322 P HA -0.123 nan 4.420 nan 0.000 0.223 322 P C 1.324 178.500 177.300 -0.206 0.000 1.144 322 P CA 1.715 64.750 63.100 -0.109 0.000 0.783 322 P CB 0.375 32.024 31.700 -0.085 0.000 0.771 323 A N -2.289 120.309 122.820 -0.370 0.000 2.251 323 A HA 0.104 4.423 4.320 -0.002 0.000 0.209 323 A C 0.575 177.585 177.584 -0.957 0.000 1.187 323 A CA 0.593 52.213 52.037 -0.695 0.000 0.823 323 A CB -0.760 17.669 19.000 -0.952 0.000 0.846 323 A HN 0.113 nan 8.150 nan 0.000 0.486 324 F N -0.780 119.106 119.950 -0.108 0.000 2.733 324 F HA 0.506 5.032 4.527 -0.002 0.000 0.380 324 F C 0.597 176.307 175.800 -0.151 0.000 1.324 324 F CA -0.348 57.564 58.000 -0.147 0.000 1.178 324 F CB 1.012 39.871 39.000 -0.235 0.000 1.093 324 F HN 0.153 nan 8.300 nan 0.000 0.512 325 G N -0.281 108.497 108.800 -0.037 0.000 2.219 325 G HA2 0.452 4.411 3.960 -0.002 0.000 0.304 325 G HA3 0.452 4.411 3.960 -0.002 0.000 0.304 325 G C 0.167 175.006 174.900 -0.103 0.000 1.712 325 G CA -0.154 44.902 45.100 -0.073 0.000 0.905 325 G HN 0.223 nan 8.290 nan 0.000 0.706 326 A N 1.361 124.115 122.820 -0.110 0.000 1.930 326 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 326 A C 1.869 179.372 177.584 -0.135 0.000 1.175 326 A CA 2.093 54.067 52.037 -0.105 0.000 0.627 326 A CB -0.273 18.674 19.000 -0.089 0.000 0.815 326 A HN 0.718 nan 8.150 nan 0.000 0.443 327 E N 0.084 120.141 120.200 -0.238 0.000 2.077 327 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 327 E C 1.484 177.972 176.600 -0.187 0.000 0.989 327 E CA 1.274 57.444 56.400 -0.383 0.000 0.800 327 E CB -0.271 28.835 29.700 -0.990 0.000 0.746 327 E HN 0.610 nan 8.360 nan 0.000 0.452 328 D N 1.166 121.483 120.400 -0.138 0.000 2.104 328 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 328 D C 1.946 178.243 176.300 -0.006 0.000 0.994 328 D CA 0.721 54.712 54.000 -0.015 0.000 0.830 328 D CB -0.289 40.482 40.800 -0.048 0.000 0.959 328 D HN 0.060 nan 8.370 nan 0.000 0.452 329 L N 0.649 121.846 121.223 -0.043 0.000 2.042 329 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 329 L C 2.029 178.898 176.870 -0.001 0.000 1.076 329 L CA 1.593 56.413 54.840 -0.034 0.000 0.749 329 L CB -0.108 41.917 42.059 -0.056 0.000 0.893 329 L HN 0.050 nan 8.230 nan 0.000 0.432 330 E N -1.092 119.110 120.200 0.004 0.000 2.072 330 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 330 E C 1.975 178.626 176.600 0.086 0.000 0.985 330 E CA 1.711 58.130 56.400 0.033 0.000 0.801 330 E CB -0.138 29.578 29.700 0.028 0.000 0.750 330 E HN 0.524 nan 8.360 nan 0.000 0.452 331 T N 1.071 115.707 114.554 0.136 0.000 2.746 331 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 331 T C 2.022 176.851 174.700 0.216 0.000 1.039 331 T CA 1.172 63.406 62.100 0.223 0.000 1.142 331 T CB -0.210 68.817 68.868 0.265 0.000 0.866 331 T HN 0.248 nan 8.240 nan 0.000 0.444 332 A N 2.149 125.036 122.820 0.111 0.000 1.883 332 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 332 A C 2.403 180.042 177.584 0.092 0.000 1.186 332 A CA 1.253 53.334 52.037 0.073 0.000 0.624 332 A CB -0.409 18.595 19.000 0.007 0.000 0.822 332 A HN 0.193 nan 8.150 nan 0.000 0.444 333 R N -0.384 120.153 120.500 0.061 0.000 2.091 333 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 333 R C 2.159 178.485 176.300 0.044 0.000 1.136 333 R CA 1.459 57.584 56.100 0.041 0.000 0.959 333 R CB -1.488 28.824 30.300 0.020 0.000 0.856 333 R HN 0.434 nan 8.270 nan 0.000 0.437 334 V N -0.012 119.932 119.914 0.049 0.000 2.287 334 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 334 V C 1.697 177.739 176.094 -0.087 0.000 1.053 334 V CA 1.672 63.952 62.300 -0.034 0.000 1.027 334 V CB -0.561 31.227 31.823 -0.060 0.000 0.646 334 V HN 0.251 nan 8.190 nan 0.000 0.447 335 Y N 0.310 120.644 120.300 0.057 0.000 2.471 335 Y HA 0.378 4.927 4.550 -0.002 0.000 0.286 335 Y C 1.823 177.782 175.900 0.098 0.000 1.188 335 Y CA 0.508 58.672 58.100 0.106 0.000 1.286 335 Y CB -0.157 38.394 38.460 0.152 0.000 1.072 335 Y HN 0.366 nan 8.280 nan 0.000 0.517 336 G N 0.818 109.712 108.800 0.157 0.000 2.198 336 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 336 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 336 G C -0.029 174.925 174.900 0.090 0.000 1.025 336 G CA 0.142 45.305 45.100 0.104 0.000 0.769 336 G HN 0.291 nan 8.290 nan 0.000 0.507 337 L N -0.278 120.988 121.223 0.071 0.000 2.421 337 L HA 0.497 4.835 4.340 -0.002 0.000 0.263 337 L C -1.633 175.219 176.870 -0.029 0.000 1.122 337 L CA -2.343 52.490 54.840 -0.011 0.000 0.804 337 L CB 0.524 42.531 42.059 -0.087 0.000 1.150 337 L HN -0.115 nan 8.230 nan 0.000 0.457 338 P HA 0.126 nan 4.420 nan 0.000 0.271 338 P C -0.789 176.480 177.300 -0.051 0.000 1.218 338 P CA -0.108 62.963 63.100 -0.048 0.000 0.780 338 P CB 0.437 32.101 31.700 -0.060 0.000 0.901 339 L N 3.180 124.378 121.223 -0.042 0.000 2.397 339 L HA 0.258 4.597 4.340 -0.002 0.000 0.263 339 L C 0.512 177.349 176.870 -0.055 0.000 1.136 339 L CA -0.485 54.324 54.840 -0.052 0.000 1.019 339 L CB -0.247 41.783 42.059 -0.049 0.000 1.352 339 L HN 0.330 nan 8.230 nan 0.000 0.420 340 L N 3.752 124.944 121.223 -0.052 0.000 2.638 340 L HA 0.017 4.356 4.340 -0.002 0.000 0.273 340 L C 0.799 177.639 176.870 -0.050 0.000 1.147 340 L CA 0.262 55.083 54.840 -0.031 0.000 0.941 340 L CB 0.385 42.443 42.059 -0.003 0.000 1.251 340 L HN 0.551 nan 8.230 nan 0.000 0.479 341 K N 2.586 122.961 120.400 -0.041 0.000 2.379 341 K HA 0.016 4.335 4.320 -0.002 0.000 0.284 341 K C 0.871 177.464 176.600 -0.011 0.000 1.044 341 K CA 0.432 56.685 56.287 -0.056 0.000 0.974 341 K CB 0.826 33.308 32.500 -0.030 0.000 0.962 341 K HN 0.658 nan 8.250 nan 0.000 0.474 342 T N 1.155 115.692 114.554 -0.029 0.000 2.986 342 T HA 0.137 4.485 4.350 -0.002 0.000 0.264 342 T C -0.448 174.376 174.700 0.206 0.000 0.964 342 T CA -0.155 62.017 62.100 0.120 0.000 0.895 342 T CB 0.557 69.574 68.868 0.248 0.000 1.163 342 T HN 0.269 nan 8.240 nan 0.000 0.517 343 V N 2.606 122.608 119.914 0.146 0.000 2.925 343 V HA 0.689 4.807 4.120 -0.002 0.000 0.311 343 V C -1.587 174.566 176.094 0.098 0.000 1.104 343 V CA -0.690 61.730 62.300 0.199 0.000 0.954 343 V CB 2.286 34.326 31.823 0.361 0.000 1.022 343 V HN 0.642 nan 8.190 nan 0.000 0.427 344 D N 3.102 123.560 120.400 0.096 0.000 2.549 344 D HA 0.361 5.000 4.640 -0.002 0.000 0.270 344 D C 0.492 176.830 176.300 0.064 0.000 1.181 344 D CA -0.386 53.654 54.000 0.066 0.000 1.070 344 D CB 0.821 41.659 40.800 0.064 0.000 1.154 344 D HN 0.448 nan 8.370 nan 0.000 0.602 345 E N -0.968 119.262 120.200 0.050 0.000 2.409 345 E HA -0.035 4.314 4.350 -0.002 0.000 0.198 345 E C 0.663 177.304 176.600 0.069 0.000 1.024 345 E CA 0.846 57.275 56.400 0.048 0.000 0.861 345 E CB -0.146 29.573 29.700 0.033 0.000 0.788 345 E HN 0.431 nan 8.360 nan 0.000 0.521 346 E N -0.773 119.482 120.200 0.092 0.000 2.474 346 E HA 0.237 4.586 4.350 -0.002 0.000 0.195 346 E C 0.998 177.744 176.600 0.244 0.000 1.039 346 E CA 0.486 56.962 56.400 0.127 0.000 0.881 346 E CB 0.525 30.282 29.700 0.096 0.000 0.970 346 E HN 0.242 nan 8.360 nan 0.000 0.486 347 G N 0.938 109.854 108.800 0.192 0.000 2.157 347 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.248 347 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.248 347 G C 0.059 175.075 174.900 0.193 0.000 0.979 347 G CA 0.049 45.269 45.100 0.200 0.000 0.650 347 G HN 0.216 nan 8.290 nan 0.000 0.529 348 K N 0.523 121.039 120.400 0.194 0.000 2.143 348 K HA 0.577 4.896 4.320 -0.002 0.000 0.272 348 K C 0.850 177.534 176.600 0.140 0.000 1.001 348 K CA -0.840 55.544 56.287 0.162 0.000 0.915 348 K CB 1.339 33.928 32.500 0.150 0.000 1.047 348 K HN 0.055 nan 8.250 nan 0.000 0.458 349 L N 3.623 124.933 121.223 0.146 0.000 2.452 349 L HA 0.066 4.405 4.340 -0.002 0.000 0.267 349 L C 0.987 177.951 176.870 0.156 0.000 1.188 349 L CA 0.422 55.375 54.840 0.188 0.000 0.821 349 L CB 0.393 42.581 42.059 0.214 0.000 1.102 349 L HN 0.689 nan 8.230 nan 0.000 0.470 350 L N 2.841 124.156 121.223 0.154 0.000 2.966 350 L HA 0.178 4.517 4.340 -0.002 0.000 0.262 350 L C -0.109 176.821 176.870 0.101 0.000 1.165 350 L CA -0.062 54.843 54.840 0.108 0.000 0.978 350 L CB 0.770 42.880 42.059 0.085 0.000 1.337 350 L HN 0.442 nan 8.230 nan 0.000 0.563 351 V N -3.602 116.390 119.914 0.131 0.000 2.769 351 V HA 0.460 4.579 4.120 -0.002 0.000 0.312 351 V C -0.160 175.978 176.094 0.073 0.000 1.061 351 V CA -0.985 61.380 62.300 0.109 0.000 0.931 351 V CB 2.094 34.002 31.823 0.142 0.000 1.010 351 V HN 0.191 nan 8.190 nan 0.000 0.433 352 E N 4.827 125.037 120.200 0.015 0.000 2.413 352 E HA 0.209 4.558 4.350 -0.002 0.000 0.263 352 E C -1.932 174.561 176.600 -0.178 0.000 1.015 352 E CA -1.373 54.977 56.400 -0.084 0.000 0.916 352 E CB 1.275 30.945 29.700 -0.049 0.000 0.947 352 E HN 0.702 nan 8.360 nan 0.000 0.440 353 P HA 0.126 nan 4.420 nan 0.000 0.248 353 P C -0.718 176.113 177.300 -0.783 0.000 1.708 353 P CA 0.063 62.780 63.100 -0.638 0.000 1.062 353 P CB -0.277 31.032 31.700 -0.652 0.000 1.562 354 F N -0.551 119.363 119.950 -0.061 0.000 2.764 354 F HA 0.334 4.860 4.527 -0.002 0.000 0.310 354 F C 0.910 176.706 175.800 -0.007 0.000 1.124 354 F CA -0.784 57.187 58.000 -0.049 0.000 1.252 354 F CB 0.516 39.464 39.000 -0.087 0.000 1.010 354 F HN -0.318 nan 8.300 nan 0.000 0.518 355 K N 0.879 121.333 120.400 0.089 0.000 2.466 355 K HA 0.248 4.567 4.320 -0.002 0.000 0.278 355 K C 1.221 177.873 176.600 0.087 0.000 1.048 355 K CA 1.207 57.546 56.287 0.085 0.000 1.088 355 K CB 0.163 32.689 32.500 0.044 0.000 0.884 355 K HN 0.518 nan 8.250 nan 0.000 0.478 356 G N 2.539 111.397 108.800 0.096 0.000 2.241 356 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 356 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 356 G C 0.108 175.067 174.900 0.098 0.000 0.998 356 G CA -0.385 44.766 45.100 0.085 0.000 0.621 356 G HN 0.476 nan 8.290 nan 0.000 0.519 357 L N 0.858 122.152 121.223 0.117 0.000 2.367 357 L HA 0.432 4.771 4.340 -0.002 0.000 0.275 357 L C 1.062 177.990 176.870 0.097 0.000 1.129 357 L CA -1.197 53.704 54.840 0.102 0.000 0.839 357 L CB 0.503 42.621 42.059 0.099 0.000 1.133 357 L HN 0.227 nan 8.230 nan 0.000 0.453 358 Y N 3.339 123.598 120.300 -0.069 0.000 2.597 358 Y HA -0.142 4.407 4.550 -0.001 0.000 0.336 358 Y C 1.024 176.768 175.900 -0.260 0.000 1.216 358 Y CA -0.511 57.514 58.100 -0.126 0.000 1.463 358 Y CB 0.495 38.845 38.460 -0.183 0.000 1.303 358 Y HN 0.486 nan 8.280 nan 0.000 0.576 359 F N 3.459 122.861 119.950 -0.913 0.000 2.192 359 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 359 F C 1.729 176.955 175.800 -0.957 0.000 1.079 359 F CA 1.512 58.872 58.000 -1.067 0.000 1.303 359 F CB -0.349 37.596 39.000 -1.758 0.000 1.024 359 F HN 0.467 nan 8.300 nan 0.000 0.494 360 R N 0.439 119.834 120.500 -1.842 0.000 2.090 360 R HA -0.097 4.242 4.340 -0.002 0.000 0.228 360 R C 2.062 178.074 176.300 -0.480 0.000 1.110 360 R CA 1.646 57.103 56.100 -1.071 0.000 0.973 360 R CB -0.407 29.378 30.300 -0.858 0.000 0.869 360 R HN 0.339 nan 8.270 nan 0.000 0.440 361 E N 0.610 120.614 120.200 -0.327 0.000 2.072 361 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 361 E C 1.877 178.357 176.600 -0.200 0.000 0.985 361 E CA 1.311 57.610 56.400 -0.168 0.000 0.801 361 E CB -0.112 29.550 29.700 -0.064 0.000 0.750 361 E HN 0.321 nan 8.360 nan 0.000 0.452 362 A N 0.979 123.635 122.820 -0.272 0.000 1.933 362 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 362 A C 2.049 179.419 177.584 -0.356 0.000 1.175 362 A CA 1.596 53.409 52.037 -0.373 0.000 0.628 362 A CB -0.666 18.119 19.000 -0.359 0.000 0.814 362 A HN 0.254 nan 8.150 nan 0.000 0.444 363 N N -0.440 118.115 118.700 -0.243 0.000 2.120 363 N HA -0.160 4.578 4.740 -0.002 0.000 0.188 363 N C 2.008 177.453 175.510 -0.109 0.000 1.024 363 N CA 1.304 54.293 53.050 -0.102 0.000 0.852 363 N CB -0.122 38.336 38.487 -0.049 0.000 1.003 363 N HN 0.516 nan 8.380 nan 0.000 0.424 364 R N 0.413 120.839 120.500 -0.123 0.000 2.075 364 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 364 R C 2.354 178.621 176.300 -0.055 0.000 1.126 364 R CA 1.232 57.288 56.100 -0.072 0.000 0.963 364 R CB -0.289 29.972 30.300 -0.065 0.000 0.858 364 R HN 0.202 nan 8.270 nan 0.000 0.435 365 A N 1.170 123.938 122.820 -0.086 0.000 1.933 365 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 365 A C 2.133 179.712 177.584 -0.009 0.000 1.175 365 A CA 1.214 53.239 52.037 -0.022 0.000 0.628 365 A CB -0.451 18.548 19.000 -0.002 0.000 0.814 365 A HN 0.186 nan 8.150 nan 0.000 0.444 366 I N -0.733 119.738 120.570 -0.165 0.000 2.252 366 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 366 I C 2.176 178.335 176.117 0.069 0.000 1.102 366 I CA 0.642 61.901 61.300 -0.069 0.000 1.385 366 I CB -0.231 37.626 38.000 -0.239 0.000 1.064 366 I HN 0.208 nan 8.210 nan 0.000 0.414 367 L N 0.529 121.766 121.223 0.023 0.000 2.042 367 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 367 L C 2.568 179.482 176.870 0.075 0.000 1.076 367 L CA 1.771 56.640 54.840 0.048 0.000 0.749 367 L CB -1.256 40.817 42.059 0.023 0.000 0.893 367 L HN 0.212 nan 8.230 nan 0.000 0.432 368 R N -0.433 120.109 120.500 0.070 0.000 2.075 368 R HA -0.192 4.146 4.340 -0.002 0.000 0.232 368 R C 2.064 178.435 176.300 0.118 0.000 1.126 368 R CA 1.747 57.896 56.100 0.081 0.000 0.963 368 R CB -0.166 30.175 30.300 0.069 0.000 0.858 368 R HN 0.468 nan 8.270 nan 0.000 0.435 369 D N -0.162 120.336 120.400 0.163 0.000 2.097 369 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 369 D C 1.924 178.343 176.300 0.198 0.000 0.989 369 D CA 1.192 55.319 54.000 0.213 0.000 0.827 369 D CB 0.038 41.051 40.800 0.355 0.000 0.966 369 D HN 0.238 nan 8.370 nan 0.000 0.456 370 L N -0.166 121.172 121.223 0.193 0.000 2.093 370 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 370 L C 2.812 179.808 176.870 0.211 0.000 1.085 370 L CA 0.772 55.729 54.840 0.194 0.000 0.755 370 L CB -0.522 41.637 42.059 0.168 0.000 0.904 370 L HN 0.071 nan 8.230 nan 0.000 0.435 371 R N 0.527 121.119 120.500 0.153 0.000 2.070 371 R HA -0.151 4.188 4.340 -0.002 0.000 0.233 371 R C 2.253 178.623 176.300 0.116 0.000 1.137 371 R CA 1.696 57.868 56.100 0.120 0.000 0.945 371 R CB -0.573 29.778 30.300 0.085 0.000 0.845 371 R HN 0.384 nan 8.270 nan 0.000 0.430 372 G N 0.235 109.104 108.800 0.115 0.000 2.448 372 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 372 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 372 G C 1.382 176.352 174.900 0.115 0.000 1.127 372 G CA 0.265 45.426 45.100 0.101 0.000 0.766 372 G HN 0.301 nan 8.290 nan 0.000 0.552 373 R N -0.270 120.333 120.500 0.172 0.000 2.317 373 R HA 0.196 4.535 4.340 -0.002 0.000 0.208 373 R C 1.699 178.089 176.300 0.149 0.000 0.914 373 R CA 0.509 56.732 56.100 0.205 0.000 1.060 373 R CB 0.248 30.755 30.300 0.345 0.000 1.015 373 R HN 0.384 nan 8.270 nan 0.000 0.498 374 G N 0.325 109.200 108.800 0.125 0.000 2.157 374 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 374 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 374 G C 0.468 175.374 174.900 0.009 0.000 0.979 374 G CA -0.105 45.015 45.100 0.034 0.000 0.650 374 G HN 0.330 nan 8.290 nan 0.000 0.529 375 F N -0.534 119.459 119.950 0.071 0.000 2.615 375 F HA 0.417 4.943 4.527 -0.002 0.000 0.297 375 F C 1.480 177.358 175.800 0.130 0.000 1.124 375 F CA 0.240 58.296 58.000 0.093 0.000 1.451 375 F CB 0.269 39.304 39.000 0.058 0.000 1.103 375 F HN 0.226 nan 8.300 nan 0.000 0.569 376 L N -0.019 121.366 121.223 0.270 0.000 2.261 376 L HA 0.163 4.502 4.340 -0.002 0.000 0.289 376 L C 0.630 177.629 176.870 0.214 0.000 1.059 376 L CA -0.255 54.720 54.840 0.225 0.000 0.816 376 L CB -0.002 42.153 42.059 0.160 0.000 1.191 376 L HN 0.159 nan 8.230 nan 0.000 0.431 377 F N 5.524 125.552 119.950 0.130 0.000 2.098 377 F HA 0.078 4.604 4.527 -0.002 0.000 0.294 377 F C 0.688 176.542 175.800 0.090 0.000 1.107 377 F CA 1.189 59.245 58.000 0.093 0.000 1.234 377 F CB 0.227 39.282 39.000 0.093 0.000 1.002 377 F HN 0.539 nan 8.300 nan 0.000 0.472 378 K N -0.411 120.022 120.400 0.055 0.000 2.660 378 K HA 0.333 4.652 4.320 -0.002 0.000 0.285 378 K C -1.699 175.027 176.600 0.211 0.000 0.997 378 K CA -0.929 55.338 56.287 -0.033 0.000 0.861 378 K CB 1.351 33.687 32.500 -0.273 0.000 1.469 378 K HN 0.040 nan 8.250 nan 0.000 0.395 379 E N 0.671 120.949 120.200 0.131 0.000 2.227 379 E HA 0.291 4.640 4.350 -0.002 0.000 0.268 379 E C -1.184 175.525 176.600 0.181 0.000 0.990 379 E CA -0.986 55.506 56.400 0.153 0.000 0.856 379 E CB 1.849 31.597 29.700 0.081 0.000 1.159 379 E HN 0.436 nan 8.360 nan 0.000 0.401 380 E N 1.474 121.792 120.200 0.196 0.000 2.256 380 E HA 0.393 4.742 4.350 -0.002 0.000 0.268 380 E C -1.192 175.492 176.600 0.139 0.000 0.877 380 E CA -0.322 56.199 56.400 0.200 0.000 0.757 380 E CB 1.756 31.647 29.700 0.319 0.000 1.183 380 E HN 0.504 nan 8.360 nan 0.000 0.418 381 S N 0.000 115.761 115.700 0.102 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 381 S CA 0.000 58.245 58.200 0.075 0.000 1.107 381 S CB 0.000 63.249 63.200 0.082 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517