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 1mkp_1_A DATA FIRST_RESID 204 DATA SEQUENCE ASFPVEILPF LYLGCAKDST NLDVLEEFGI KYILNVTPNL PNLFENAGEF DATA SEQUENCE KYKQIPISDH WSQNLSQFFP EAISFIDEAR GKNCGVLVHS LAGISRSVTV DATA SEQUENCE TVAYLMQKLN LSMNDAYDIV KMKKSNISPN FNFMGQLLDF ERTL 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 204 A HA 0.000 nan 4.320 nan 0.000 0.244 204 A C 0.000 177.290 177.584 -0.489 0.000 1.274 204 A CA 0.000 51.866 52.037 -0.284 0.000 0.836 204 A CB 0.000 18.910 19.000 -0.151 0.000 0.831 205 S N 0.105 115.494 115.700 -0.519 0.000 2.536 205 S HA 0.883 5.354 4.470 0.000 0.000 0.298 205 S C -0.925 173.351 174.600 -0.541 0.000 1.083 205 S CA -0.523 57.391 58.200 -0.476 0.000 0.995 205 S CB 1.599 64.698 63.200 -0.168 0.000 1.058 205 S HN 0.473 nan 8.310 nan 0.000 0.488 206 F N 0.222 120.244 119.950 0.121 0.000 2.598 206 F HA 0.667 5.194 4.527 0.000 0.000 0.327 206 F C -2.552 173.381 175.800 0.222 0.000 1.057 206 F CA -2.546 55.553 58.000 0.166 0.000 0.957 206 F CB 0.436 39.607 39.000 0.286 0.000 1.278 206 F HN 0.331 nan 8.300 nan 0.000 0.484 207 P HA 0.122 nan 4.420 nan 0.000 0.265 207 P C -0.893 176.712 177.300 0.509 0.000 1.193 207 P CA 0.019 63.374 63.100 0.424 0.000 0.765 207 P CB 0.466 32.389 31.700 0.372 0.000 0.823 208 V N 3.114 123.242 119.914 0.357 0.000 2.509 208 V HA 0.159 4.279 4.120 0.000 0.000 0.284 208 V C 0.646 176.821 176.094 0.135 0.000 1.047 208 V CA -0.397 62.044 62.300 0.236 0.000 0.952 208 V CB 1.127 33.021 31.823 0.118 0.000 0.988 208 V HN 0.517 nan 8.190 nan 0.000 0.469 209 E N 3.557 123.706 120.200 -0.085 0.000 2.105 209 E HA 0.188 4.538 4.350 0.000 0.000 0.285 209 E C 0.342 176.777 176.600 -0.276 0.000 1.055 209 E CA -0.554 55.530 56.400 -0.527 0.000 0.843 209 E CB 0.718 30.026 29.700 -0.654 0.000 1.067 209 E HN 0.544 nan 8.360 nan 0.000 0.398 210 I N 4.436 124.871 120.570 -0.225 0.000 2.277 210 I HA -0.002 4.168 4.170 0.000 0.000 0.243 210 I C 0.955 176.999 176.117 -0.121 0.000 1.094 210 I CA 1.013 62.243 61.300 -0.116 0.000 1.393 210 I CB -0.609 37.360 38.000 -0.051 0.000 1.078 210 I HN 0.565 nan 8.210 nan 0.000 0.417 211 L N -0.524 120.606 121.223 -0.155 0.000 2.359 211 L HA 0.390 4.730 4.340 0.000 0.000 0.256 211 L C -2.541 174.191 176.870 -0.230 0.000 1.026 211 L CA -1.848 52.918 54.840 -0.124 0.000 0.828 211 L CB 2.248 44.302 42.059 -0.009 0.000 1.406 211 L HN -0.254 nan 8.230 nan 0.000 0.413 212 P HA 0.076 nan 4.420 nan 0.000 0.261 212 P C -0.608 176.445 177.300 -0.412 0.000 1.183 212 P CA 0.469 63.273 63.100 -0.494 0.000 0.761 212 P CB -0.012 31.410 31.700 -0.463 0.000 0.785 213 F N -0.294 119.586 119.950 -0.118 0.000 2.699 213 F HA -0.193 4.334 4.527 0.000 0.000 0.343 213 F C 0.127 175.893 175.800 -0.056 0.000 0.633 213 F CA 0.177 58.166 58.000 -0.018 0.000 1.365 213 F CB -1.922 37.071 39.000 -0.011 0.000 1.795 213 F HN 0.211 nan 8.300 nan 0.000 0.304 214 L N 0.724 121.872 121.223 -0.126 0.000 2.343 214 L HA 0.660 5.000 4.340 0.000 0.000 0.278 214 L C -0.923 175.797 176.870 -0.250 0.000 0.996 214 L CA -1.087 53.685 54.840 -0.113 0.000 0.831 214 L CB 0.719 42.701 42.059 -0.128 0.000 1.232 214 L HN 0.058 nan 8.230 nan 0.000 0.413 215 Y N 4.756 125.092 120.300 0.059 0.000 2.429 215 Y HA 0.678 5.228 4.550 0.000 0.000 0.342 215 Y C -0.654 175.300 175.900 0.090 0.000 1.004 215 Y CA -0.695 57.461 58.100 0.094 0.000 1.075 215 Y CB 2.171 40.727 38.460 0.160 0.000 1.214 215 Y HN 0.551 nan 8.280 nan 0.000 0.455 216 L N 2.521 123.892 121.223 0.247 0.000 2.349 216 L HA 0.869 5.209 4.340 0.000 0.000 0.278 216 L C -0.375 176.622 176.870 0.211 0.000 0.996 216 L CA -0.157 54.788 54.840 0.174 0.000 0.825 216 L CB 1.400 43.519 42.059 0.100 0.000 1.243 216 L HN 0.679 nan 8.230 nan 0.000 0.412 217 G N 3.606 112.538 108.800 0.220 0.000 2.415 217 G HA2 0.479 4.439 3.960 0.000 0.000 0.327 217 G HA3 0.479 4.439 3.960 0.000 0.000 0.327 217 G C -0.897 174.044 174.900 0.070 0.000 1.182 217 G CA -0.492 44.773 45.100 0.276 0.000 0.924 217 G HN 0.823 nan 8.290 nan 0.000 0.470 218 C N 2.243 121.579 119.300 0.061 0.000 2.520 218 C HA 0.579 5.039 4.460 0.000 0.000 0.376 218 C C 2.241 177.188 174.990 -0.071 0.000 1.268 218 C CA 0.281 59.278 59.018 -0.036 0.000 2.414 218 C CB 0.662 28.412 27.740 0.017 0.000 2.521 218 C HN 1.011 nan 8.230 nan 0.000 0.618 219 A N 2.859 125.597 122.820 -0.137 0.000 1.948 219 A HA -0.053 4.267 4.320 0.000 0.000 0.220 219 A C 2.009 179.633 177.584 0.067 0.000 1.177 219 A CA 2.621 54.616 52.037 -0.071 0.000 0.636 219 A CB -0.909 18.059 19.000 -0.053 0.000 0.815 219 A HN 1.290 nan 8.150 nan 0.000 0.449 220 K N 0.244 120.667 120.400 0.040 0.000 2.546 220 K HA 0.210 4.530 4.320 0.000 0.000 0.198 220 K C -0.231 176.395 176.600 0.042 0.000 1.028 220 K CA 0.693 57.002 56.287 0.036 0.000 1.150 220 K CB -0.653 31.854 32.500 0.011 0.000 0.876 220 K HN 0.571 nan 8.250 nan 0.000 0.508 221 D N -0.237 120.225 120.400 0.103 0.000 2.294 221 D HA 0.243 4.883 4.640 0.000 0.000 0.250 221 D C -0.413 175.934 176.300 0.078 0.000 1.058 221 D CA -0.451 53.606 54.000 0.095 0.000 0.950 221 D CB 1.644 42.548 40.800 0.174 0.000 1.158 221 D HN 0.100 nan 8.370 nan 0.000 0.453 222 S N 0.184 115.920 115.700 0.060 0.000 2.498 222 S HA 0.124 4.594 4.470 0.000 0.000 0.314 222 S C 0.894 175.520 174.600 0.042 0.000 1.141 222 S CA -0.451 57.795 58.200 0.077 0.000 1.087 222 S CB -0.210 63.100 63.200 0.185 0.000 1.178 222 S HN 0.455 nan 8.310 nan 0.000 0.533 223 T N -0.103 114.412 114.554 -0.064 0.000 3.366 223 T HA 0.088 4.438 4.350 0.000 0.000 0.249 223 T C 0.425 175.013 174.700 -0.186 0.000 1.028 223 T CA -0.658 61.330 62.100 -0.187 0.000 0.938 223 T CB -0.459 68.206 68.868 -0.338 0.000 1.046 223 T HN 0.507 nan 8.240 nan 0.000 0.587 224 N N 1.405 120.029 118.700 -0.125 0.000 2.458 224 N HA 0.047 4.787 4.740 0.000 0.000 0.258 224 N C 1.182 176.592 175.510 -0.167 0.000 1.219 224 N CA -0.137 52.840 53.050 -0.121 0.000 0.902 224 N CB 0.646 39.092 38.487 -0.069 0.000 1.076 224 N HN 0.321 nan 8.380 nan 0.000 0.455 225 L N 2.422 123.562 121.223 -0.139 0.000 2.127 225 L HA -0.191 4.150 4.340 0.000 0.000 0.211 225 L C 1.383 178.253 176.870 0.001 0.000 1.089 225 L CA 1.143 55.933 54.840 -0.084 0.000 0.757 225 L CB -0.342 41.711 42.059 -0.010 0.000 0.899 225 L HN 0.551 nan 8.230 nan 0.000 0.434 226 D N -0.326 120.043 120.400 -0.051 0.000 2.117 226 D HA -0.123 4.517 4.640 0.000 0.000 0.198 226 D C 2.337 178.544 176.300 -0.154 0.000 0.982 226 D CA 0.887 54.850 54.000 -0.062 0.000 0.828 226 D CB -0.144 40.620 40.800 -0.058 0.000 0.967 226 D HN 0.053 nan 8.370 nan 0.000 0.464 227 V N 1.017 120.771 119.914 -0.266 0.000 2.343 227 V HA -0.209 3.911 4.120 0.000 0.000 0.247 227 V C 2.537 178.203 176.094 -0.713 0.000 1.051 227 V CA 1.158 63.119 62.300 -0.565 0.000 1.036 227 V CB -0.451 31.007 31.823 -0.609 0.000 0.654 227 V HN 0.229 nan 8.190 nan 0.000 0.451 228 L N 0.060 121.043 121.223 -0.401 0.000 2.056 228 L HA -0.124 4.216 4.340 0.000 0.000 0.207 228 L C 3.041 179.895 176.870 -0.026 0.000 1.078 228 L CA 1.839 56.536 54.840 -0.239 0.000 0.749 228 L CB -1.151 40.867 42.059 -0.068 0.000 0.901 228 L HN 0.511 nan 8.230 nan 0.000 0.433 229 E N 0.719 120.943 120.200 0.040 0.000 2.077 229 E HA -0.302 4.048 4.350 0.000 0.000 0.193 229 E C 2.006 178.618 176.600 0.021 0.000 0.989 229 E CA 1.527 57.946 56.400 0.031 0.000 0.800 229 E CB -0.695 29.011 29.700 0.011 0.000 0.746 229 E HN 0.633 nan 8.360 nan 0.000 0.452 230 E N -1.308 118.883 120.200 -0.014 0.000 2.110 230 E HA -0.124 4.226 4.350 0.000 0.000 0.193 230 E C 1.338 178.096 176.600 0.264 0.000 0.988 230 E CA 1.150 57.593 56.400 0.072 0.000 0.804 230 E CB -0.175 29.537 29.700 0.020 0.000 0.745 230 E HN 0.538 nan 8.360 nan 0.000 0.458 231 F N -0.159 119.731 119.950 -0.100 0.000 2.797 231 F HA 0.265 4.792 4.527 0.000 0.000 0.302 231 F C 1.678 177.471 175.800 -0.013 0.000 1.130 231 F CA 0.707 58.639 58.000 -0.115 0.000 1.387 231 F CB 0.002 38.777 39.000 -0.375 0.000 1.107 231 F HN 0.167 nan 8.300 nan 0.000 0.577 232 G N 1.226 110.144 108.800 0.196 0.000 2.160 232 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 232 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 232 G C 0.257 175.279 174.900 0.203 0.000 1.008 232 G CA -0.096 45.113 45.100 0.181 0.000 0.724 232 G HN 0.326 nan 8.290 nan 0.000 0.514 233 I N -0.009 120.664 120.570 0.171 0.000 2.352 233 I HA 0.531 4.701 4.170 0.000 0.000 0.290 233 I C 1.217 177.492 176.117 0.264 0.000 1.036 233 I CA 0.586 62.014 61.300 0.214 0.000 1.336 233 I CB 1.123 39.192 38.000 0.114 0.000 1.407 233 I HN 0.207 nan 8.210 nan 0.000 0.497 234 K N 5.392 125.955 120.400 0.273 0.000 2.450 234 K HA 0.223 4.543 4.320 0.000 0.000 0.206 234 K C -0.193 176.520 176.600 0.188 0.000 1.148 234 K CA 0.244 56.622 56.287 0.152 0.000 1.014 234 K CB 0.380 32.902 32.500 0.036 0.000 0.966 234 K HN 0.517 nan 8.250 nan 0.000 0.566 235 Y N -0.186 120.208 120.300 0.157 0.000 2.393 235 Y HA 0.656 5.207 4.550 0.000 0.000 0.341 235 Y C -0.144 175.893 175.900 0.229 0.000 0.988 235 Y CA -1.794 56.380 58.100 0.123 0.000 1.078 235 Y CB 1.731 40.047 38.460 -0.240 0.000 1.203 235 Y HN 0.012 nan 8.280 nan 0.000 0.453 236 I N 4.723 125.535 120.570 0.404 0.000 2.447 236 I HA 0.302 4.472 4.170 0.000 0.000 0.287 236 I C -1.157 174.998 176.117 0.063 0.000 1.023 236 I CA -0.655 60.778 61.300 0.221 0.000 1.083 236 I CB 1.812 39.888 38.000 0.125 0.000 1.245 236 I HN 0.380 nan 8.210 nan 0.000 0.434 237 L N 7.128 128.380 121.223 0.049 0.000 2.276 237 L HA 0.441 4.782 4.340 0.000 0.000 0.286 237 L C -0.532 176.220 176.870 -0.196 0.000 1.024 237 L CA -0.233 54.475 54.840 -0.220 0.000 0.826 237 L CB 1.053 43.072 42.059 -0.066 0.000 1.211 237 L HN 0.687 nan 8.230 nan 0.000 0.422 238 N N 3.232 121.722 118.700 -0.351 0.000 2.422 238 N HA 0.259 4.999 4.740 0.000 0.000 0.266 238 N C 0.376 175.764 175.510 -0.204 0.000 1.007 238 N CA -0.479 52.446 53.050 -0.208 0.000 0.941 238 N CB 1.433 39.778 38.487 -0.236 0.000 1.115 238 N HN 0.470 nan 8.380 nan 0.000 0.492 239 V N 0.393 120.235 119.914 -0.121 0.000 3.121 239 V HA 0.259 4.380 4.120 0.000 0.000 0.344 239 V C 0.349 176.388 176.094 -0.091 0.000 1.390 239 V CA -0.421 61.799 62.300 -0.133 0.000 1.177 239 V CB -0.188 31.564 31.823 -0.119 0.000 1.163 239 V HN 0.430 nan 8.190 nan 0.000 0.484 240 T N 5.578 120.096 114.554 -0.060 0.000 2.870 240 T HA 0.294 4.644 4.350 0.000 0.000 0.300 240 T C -2.037 172.642 174.700 -0.036 0.000 0.989 240 T CA -0.158 61.926 62.100 -0.027 0.000 1.139 240 T CB 1.115 69.988 68.868 0.009 0.000 0.920 240 T HN 0.470 nan 8.240 nan 0.000 0.537 241 P HA 0.142 nan 4.420 nan 0.000 0.274 241 P C -0.220 177.077 177.300 -0.005 0.000 1.246 241 P CA -0.423 62.674 63.100 -0.005 0.000 0.795 241 P CB 0.385 32.103 31.700 0.030 0.000 1.006 242 N N -1.296 117.401 118.700 -0.006 0.000 2.758 242 N HA -0.146 4.594 4.740 0.000 0.000 0.248 242 N C -0.740 174.763 175.510 -0.012 0.000 1.076 242 N CA 0.895 53.943 53.050 -0.004 0.000 0.696 242 N CB -1.957 36.534 38.487 0.008 0.000 0.979 242 N HN 0.454 nan 8.380 nan 0.000 0.550 243 L N 0.121 121.326 121.223 -0.029 0.000 2.370 243 L HA 0.623 4.963 4.340 0.000 0.000 0.266 243 L C -1.863 174.984 176.870 -0.038 0.000 1.002 243 L CA -1.756 53.069 54.840 -0.024 0.000 0.818 243 L CB 2.246 44.292 42.059 -0.021 0.000 1.325 243 L HN -0.170 nan 8.230 nan 0.000 0.418 244 P HA 0.000 nan 4.420 nan 0.000 0.272 244 P C -1.016 176.263 177.300 -0.034 0.000 1.230 244 P CA -0.385 62.703 63.100 -0.019 0.000 0.788 244 P CB 0.709 32.409 31.700 0.001 0.000 0.949 245 N N 2.030 120.709 118.700 -0.036 0.000 2.475 245 N HA 0.148 4.888 4.740 0.000 0.000 0.267 245 N C -0.989 174.521 175.510 0.000 0.000 1.169 245 N CA 0.077 53.098 53.050 -0.048 0.000 0.947 245 N CB 0.080 38.550 38.487 -0.028 0.000 1.061 245 N HN 0.328 nan 8.380 nan 0.000 0.466 246 L N 2.957 124.179 121.223 -0.001 0.000 2.465 246 L HA 0.564 4.904 4.340 0.000 0.000 0.257 246 L C -1.458 175.479 176.870 0.113 0.000 0.988 246 L CA -0.876 54.012 54.840 0.080 0.000 0.827 246 L CB 2.217 44.356 42.059 0.134 0.000 1.397 246 L HN 0.479 nan 8.230 nan 0.000 0.410 247 F N 2.403 122.361 119.950 0.013 0.000 3.483 247 F HA 0.467 4.994 4.527 0.000 0.000 0.393 247 F C -1.082 174.762 175.800 0.073 0.000 1.240 247 F CA -0.465 57.546 58.000 0.018 0.000 1.320 247 F CB 0.684 39.683 39.000 -0.002 0.000 1.965 247 F HN 0.391 nan 8.300 nan 0.000 0.715 248 E N 2.226 122.723 120.200 0.496 0.000 2.456 248 E HA 0.397 4.747 4.350 0.000 0.000 0.276 248 E C -1.119 175.660 176.600 0.297 0.000 0.981 248 E CA -1.024 55.571 56.400 0.325 0.000 0.814 248 E CB 1.519 31.335 29.700 0.193 0.000 1.382 248 E HN 0.326 nan 8.360 nan 0.000 0.459 249 N N 0.430 119.242 118.700 0.187 0.000 2.434 249 N HA 0.449 5.189 4.740 0.000 0.000 0.272 249 N C -0.968 174.604 175.510 0.104 0.000 1.040 249 N CA -0.154 52.979 53.050 0.137 0.000 0.956 249 N CB 1.508 40.042 38.487 0.078 0.000 1.108 249 N HN 0.400 nan 8.380 nan 0.000 0.481 250 A N 1.572 124.466 122.820 0.123 0.000 2.431 250 A HA 0.672 4.992 4.320 0.000 0.000 0.318 250 A C 0.985 178.661 177.584 0.154 0.000 1.330 250 A CA 0.045 52.127 52.037 0.075 0.000 0.804 250 A CB -0.025 18.957 19.000 -0.030 0.000 1.135 250 A HN 0.828 nan 8.150 nan 0.000 0.483 251 G N 1.691 110.542 108.800 0.086 0.000 2.561 251 G HA2 -0.270 3.690 3.960 0.000 0.000 0.289 251 G HA3 -0.270 3.690 3.960 0.000 0.000 0.289 251 G C 0.542 175.446 174.900 0.006 0.000 1.169 251 G CA 0.428 45.575 45.100 0.079 0.000 0.980 251 G HN 0.641 nan 8.290 nan 0.000 0.550 252 E N 0.849 120.977 120.200 -0.120 0.000 2.494 252 E HA 0.269 4.619 4.350 0.000 0.000 0.193 252 E C 0.228 176.395 176.600 -0.720 0.000 1.074 252 E CA 0.503 56.624 56.400 -0.464 0.000 0.867 252 E CB -0.077 29.225 29.700 -0.663 0.000 0.924 252 E HN 0.312 nan 8.360 nan 0.000 0.502 253 F N 0.052 119.972 119.950 -0.050 0.000 2.556 253 F HA 0.419 4.946 4.527 0.000 0.000 0.327 253 F C 0.572 176.332 175.800 -0.067 0.000 1.059 253 F CA -1.111 56.851 58.000 -0.063 0.000 0.953 253 F CB 1.244 40.237 39.000 -0.012 0.000 1.227 253 F HN -0.463 nan 8.300 nan 0.000 0.478 254 K N 1.512 121.927 120.400 0.025 0.000 2.347 254 K HA 0.243 4.563 4.320 0.000 0.000 0.262 254 K C -1.645 175.037 176.600 0.137 0.000 1.052 254 K CA -0.525 55.754 56.287 -0.015 0.000 0.946 254 K CB 0.664 32.908 32.500 -0.426 0.000 1.220 254 K HN 0.579 nan 8.250 nan 0.000 0.450 255 Y N 3.166 123.481 120.300 0.024 0.000 2.327 255 Y HA 0.239 4.789 4.550 0.000 0.000 0.336 255 Y C -0.514 175.230 175.900 -0.260 0.000 1.035 255 Y CA -0.176 57.889 58.100 -0.058 0.000 1.165 255 Y CB 0.754 39.195 38.460 -0.031 0.000 1.181 255 Y HN 0.278 nan 8.280 nan 0.000 0.494 256 K N 5.581 125.427 120.400 -0.924 0.000 2.324 256 K HA 0.346 4.666 4.320 0.000 0.000 0.253 256 K C -1.629 174.366 176.600 -1.009 0.000 0.932 256 K CA -0.839 54.803 56.287 -1.075 0.000 0.799 256 K CB 1.561 33.060 32.500 -1.669 0.000 1.154 256 K HN 0.807 nan 8.250 nan 0.000 0.425 257 Q N 5.342 124.741 119.800 -0.669 0.000 2.275 257 Q HA 0.315 4.655 4.340 0.000 0.000 0.266 257 Q C -0.894 174.889 176.000 -0.362 0.000 1.002 257 Q CA -0.695 54.817 55.803 -0.484 0.000 0.761 257 Q CB 1.125 29.692 28.738 -0.285 0.000 1.255 257 Q HN 0.709 nan 8.270 nan 0.000 0.446 258 I N 1.259 121.582 120.570 -0.412 0.000 2.440 258 I HA 0.578 4.748 4.170 0.000 0.000 0.294 258 I C -2.150 173.672 176.117 -0.492 0.000 0.995 258 I CA -2.521 58.463 61.300 -0.526 0.000 1.306 258 I CB 1.341 38.875 38.000 -0.777 0.000 1.407 258 I HN 0.447 nan 8.210 nan 0.000 0.501 259 P HA 0.309 nan 4.420 nan 0.000 0.244 259 P C -0.413 176.767 177.300 -0.200 0.000 1.769 259 P CA 0.166 63.116 63.100 -0.250 0.000 1.102 259 P CB -0.064 31.574 31.700 -0.104 0.000 1.937 260 I N 0.464 120.922 120.570 -0.187 0.000 2.577 260 I HA 0.305 4.475 4.170 0.000 0.000 0.300 260 I C 0.930 177.068 176.117 0.035 0.000 0.990 260 I CA -0.519 60.781 61.300 -0.000 0.000 1.283 260 I CB 1.372 39.361 38.000 -0.019 0.000 1.411 260 I HN 0.158 nan 8.210 nan 0.000 0.515 261 S N 1.752 117.501 115.700 0.082 0.000 2.503 261 S HA 0.232 4.702 4.470 0.000 0.000 0.301 261 S C 0.147 174.797 174.600 0.084 0.000 1.087 261 S CA -0.806 57.429 58.200 0.059 0.000 1.042 261 S CB 1.128 64.349 63.200 0.036 0.000 1.043 261 S HN 0.704 nan 8.310 nan 0.000 0.489 262 D N 1.780 122.226 120.400 0.078 0.000 2.336 262 D HA -0.029 4.611 4.640 0.000 0.000 0.229 262 D C 0.501 176.851 176.300 0.083 0.000 1.061 262 D CA 0.068 54.117 54.000 0.082 0.000 0.875 262 D CB -0.399 40.439 40.800 0.063 0.000 0.904 262 D HN 0.607 nan 8.370 nan 0.000 0.525 263 H N 1.142 120.194 119.070 -0.030 0.000 2.732 263 H HA -0.057 4.499 4.556 0.000 0.000 0.351 263 H C 1.266 176.531 175.328 -0.105 0.000 1.090 263 H CA -0.230 55.760 56.048 -0.097 0.000 1.431 263 H CB 0.660 30.294 29.762 -0.212 0.000 1.447 263 H HN 0.329 nan 8.280 nan 0.000 0.582 264 W N 3.781 124.873 121.300 -0.347 0.000 2.341 264 W HA -0.176 4.484 4.660 0.000 0.000 0.283 264 W C 1.091 177.583 176.519 -0.045 0.000 1.215 264 W CA 1.077 58.298 57.345 -0.205 0.000 1.211 264 W CB -0.954 28.346 29.460 -0.267 0.000 1.131 264 W HN 0.482 nan 8.180 nan 0.000 0.552 265 S N 0.363 115.755 115.700 -0.514 0.000 2.527 265 S HA -0.065 4.405 4.470 0.000 0.000 0.222 265 S C 0.951 175.467 174.600 -0.140 0.000 0.985 265 S CA 0.123 58.064 58.200 -0.432 0.000 0.921 265 S CB -0.433 62.307 63.200 -0.766 0.000 0.772 265 S HN 0.228 nan 8.310 nan 0.000 0.529 266 Q N 3.302 123.067 119.800 -0.058 0.000 2.300 266 Q HA 0.153 4.493 4.340 0.000 0.000 0.280 266 Q C -0.369 175.637 176.000 0.010 0.000 1.033 266 Q CA 0.285 56.085 55.803 -0.006 0.000 0.903 266 Q CB 0.238 29.014 28.738 0.063 0.000 1.195 266 Q HN 0.473 nan 8.270 nan 0.000 0.386 267 N N 4.750 123.427 118.700 -0.037 0.000 2.469 267 N HA 0.069 4.809 4.740 0.000 0.000 0.253 267 N C -0.171 175.263 175.510 -0.126 0.000 0.970 267 N CA -0.193 52.805 53.050 -0.086 0.000 0.940 267 N CB 0.841 39.233 38.487 -0.158 0.000 1.128 267 N HN 0.729 nan 8.380 nan 0.000 0.503 268 L N 4.753 125.958 121.223 -0.029 0.000 2.209 268 L HA -0.006 4.334 4.340 0.000 0.000 0.207 268 L C 2.316 178.884 176.870 -0.502 0.000 1.094 268 L CA 1.528 56.359 54.840 -0.015 0.000 0.790 268 L CB -0.677 41.463 42.059 0.135 0.000 0.932 268 L HN 0.713 nan 8.230 nan 0.000 0.447 269 S N -0.219 114.984 115.700 -0.828 0.000 2.420 269 S HA -0.329 4.141 4.470 0.000 0.000 0.237 269 S C 1.815 175.827 174.600 -0.981 0.000 1.023 269 S CA 1.318 58.560 58.200 -1.597 0.000 0.991 269 S CB -0.929 61.784 63.200 -0.812 0.000 0.792 269 S HN 0.811 nan 8.310 nan 0.000 0.488 270 Q N -0.264 119.136 119.800 -0.667 0.000 2.291 270 Q HA 0.008 4.348 4.340 0.000 0.000 0.205 270 Q C 1.094 176.808 176.000 -0.476 0.000 0.970 270 Q CA 1.005 56.482 55.803 -0.543 0.000 0.876 270 Q CB -0.627 27.724 28.738 -0.645 0.000 0.935 270 Q HN 0.621 nan 8.270 nan 0.000 0.455 271 F N -0.548 119.287 119.950 -0.191 0.000 2.797 271 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 271 F C 1.201 177.049 175.800 0.080 0.000 1.130 271 F CA -0.596 57.370 58.000 -0.056 0.000 1.387 271 F CB -0.083 38.882 39.000 -0.059 0.000 1.107 271 F HN -0.044 nan 8.300 nan 0.000 0.577 272 F N 1.708 121.653 119.950 -0.008 0.000 2.069 272 F HA -0.129 4.398 4.527 0.000 0.000 0.298 272 F C 0.101 175.903 175.800 0.003 0.000 1.113 272 F CA 0.767 58.699 58.000 -0.112 0.000 1.214 272 F CB -2.696 36.026 39.000 -0.465 0.000 0.978 272 F HN -0.020 nan 8.300 nan 0.000 0.474 273 P HA -0.221 nan 4.420 nan 0.000 0.215 273 P C 1.313 178.736 177.300 0.205 0.000 1.157 273 P CA 2.265 65.490 63.100 0.208 0.000 0.874 273 P CB -0.322 31.479 31.700 0.168 0.000 0.790 274 E N 0.064 120.387 120.200 0.206 0.000 2.274 274 E HA -0.042 4.308 4.350 0.000 0.000 0.194 274 E C 2.010 178.733 176.600 0.206 0.000 0.996 274 E CA 0.892 57.415 56.400 0.205 0.000 0.840 274 E CB -0.714 29.103 29.700 0.195 0.000 0.772 274 E HN 0.114 nan 8.360 nan 0.000 0.491 275 A N 1.733 124.673 122.820 0.199 0.000 1.897 275 A HA -0.002 4.318 4.320 0.000 0.000 0.215 275 A C 2.229 179.946 177.584 0.221 0.000 1.181 275 A CA 0.868 53.006 52.037 0.168 0.000 0.620 275 A CB -0.477 18.617 19.000 0.156 0.000 0.821 275 A HN 0.258 nan 8.150 nan 0.000 0.443 276 I N -0.748 119.966 120.570 0.240 0.000 2.252 276 I HA -0.193 3.977 4.170 0.000 0.000 0.245 276 I C 2.797 179.088 176.117 0.290 0.000 1.102 276 I CA 1.452 62.946 61.300 0.324 0.000 1.385 276 I CB -0.232 37.945 38.000 0.293 0.000 1.064 276 I HN 0.393 nan 8.210 nan 0.000 0.414 277 S N 0.587 116.434 115.700 0.244 0.000 2.382 277 S HA -0.219 4.251 4.470 0.000 0.000 0.228 277 S C 2.007 176.735 174.600 0.214 0.000 1.027 277 S CA 1.359 59.686 58.200 0.212 0.000 0.991 277 S CB -0.356 62.968 63.200 0.207 0.000 0.823 277 S HN 0.430 nan 8.310 nan 0.000 0.469 278 F N 1.828 121.828 119.950 0.084 0.000 2.113 278 F HA 0.094 4.621 4.527 0.000 0.000 0.297 278 F C 1.880 177.631 175.800 -0.083 0.000 1.103 278 F CA 1.394 59.419 58.000 0.043 0.000 1.248 278 F CB -0.362 38.657 39.000 0.032 0.000 0.999 278 F HN 0.191 nan 8.300 nan 0.000 0.475 279 I N 0.125 120.711 120.570 0.027 0.000 2.226 279 I HA -0.299 3.871 4.170 0.000 0.000 0.245 279 I C 2.036 177.984 176.117 -0.282 0.000 1.100 279 I CA 1.805 62.963 61.300 -0.237 0.000 1.374 279 I CB -0.580 37.159 38.000 -0.435 0.000 1.057 279 I HN 0.140 nan 8.210 nan 0.000 0.413 280 D N 0.636 121.005 120.400 -0.051 0.000 2.117 280 D HA -0.217 4.423 4.640 0.000 0.000 0.198 280 D C 2.149 178.391 176.300 -0.098 0.000 0.982 280 D CA 1.042 55.073 54.000 0.052 0.000 0.828 280 D CB -0.035 40.884 40.800 0.198 0.000 0.967 280 D HN 0.239 nan 8.370 nan 0.000 0.464 281 E N -0.332 119.769 120.200 -0.164 0.000 2.153 281 E HA -0.181 4.169 4.350 0.000 0.000 0.194 281 E C 1.825 178.153 176.600 -0.454 0.000 0.988 281 E CA 0.929 57.194 56.400 -0.226 0.000 0.811 281 E CB 0.007 29.613 29.700 -0.156 0.000 0.746 281 E HN 0.258 nan 8.360 nan 0.000 0.466 282 A N 1.380 123.745 122.820 -0.759 0.000 1.872 282 A HA -0.126 4.194 4.320 0.000 0.000 0.214 282 A C 2.149 179.439 177.584 -0.490 0.000 1.187 282 A CA 1.155 52.603 52.037 -0.981 0.000 0.614 282 A CB -0.360 17.947 19.000 -1.154 0.000 0.826 282 A HN 0.153 nan 8.150 nan 0.000 0.442 283 R N -0.654 119.653 120.500 -0.321 0.000 2.115 283 R HA -0.076 4.264 4.340 0.000 0.000 0.230 283 R C 2.289 178.455 176.300 -0.223 0.000 1.111 283 R CA 0.973 56.960 56.100 -0.187 0.000 0.976 283 R CB -0.550 29.751 30.300 0.002 0.000 0.870 283 R HN 0.526 nan 8.270 nan 0.000 0.445 284 G N 1.681 110.374 108.800 -0.178 0.000 2.418 284 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 284 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 284 G C 1.130 175.922 174.900 -0.180 0.000 1.158 284 G CA 0.397 45.419 45.100 -0.130 0.000 0.771 284 G HN 0.254 nan 8.290 nan 0.000 0.545 285 K N 0.567 120.829 120.400 -0.230 0.000 2.522 285 K HA 0.120 4.440 4.320 0.000 0.000 0.194 285 K C 0.398 176.807 176.600 -0.319 0.000 1.026 285 K CA -0.111 56.052 56.287 -0.205 0.000 1.119 285 K CB -0.111 32.306 32.500 -0.138 0.000 0.856 285 K HN 0.288 nan 8.250 nan 0.000 0.513 286 N N 0.345 118.706 118.700 -0.564 0.000 2.735 286 N HA -0.183 4.557 4.740 0.000 0.000 0.248 286 N C -1.039 173.885 175.510 -0.977 0.000 1.083 286 N CA 0.357 52.722 53.050 -1.142 0.000 0.703 286 N CB -1.379 36.736 38.487 -0.621 0.000 1.005 286 N HN 0.218 nan 8.380 nan 0.000 0.550 287 C N 0.312 119.249 119.300 -0.604 0.000 2.379 287 C HA 0.544 5.004 4.460 0.000 0.000 0.323 287 C C 1.383 176.398 174.990 0.041 0.000 1.262 287 C CA -0.676 58.249 59.018 -0.154 0.000 1.581 287 C CB 0.981 28.723 27.740 0.003 0.000 2.221 287 C HN 0.410 nan 8.230 nan 0.000 0.497 288 G N 1.594 110.581 108.800 0.312 0.000 2.398 288 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 288 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 288 G C -0.574 174.516 174.900 0.317 0.000 1.289 288 G CA 0.116 45.485 45.100 0.448 0.000 0.869 288 G HN 0.797 nan 8.290 nan 0.000 0.543 289 V N 4.105 124.192 119.914 0.288 0.000 2.604 289 V HA 0.707 4.827 4.120 0.000 0.000 0.305 289 V C -0.897 175.361 176.094 0.273 0.000 1.043 289 V CA -1.063 61.359 62.300 0.204 0.000 0.888 289 V CB 1.764 33.573 31.823 -0.023 0.000 0.995 289 V HN 0.713 nan 8.190 nan 0.000 0.429 290 L N 7.195 128.572 121.223 0.257 0.000 2.313 290 L HA 0.712 5.052 4.340 0.000 0.000 0.283 290 L C -0.809 176.174 176.870 0.188 0.000 1.013 290 L CA -0.006 54.974 54.840 0.233 0.000 0.816 290 L CB 1.905 44.063 42.059 0.164 0.000 1.236 290 L HN 0.488 nan 8.230 nan 0.000 0.419 291 V N 5.608 125.622 119.914 0.166 0.000 2.350 291 V HA 0.492 4.612 4.120 0.000 0.000 0.276 291 V C -0.363 175.818 176.094 0.145 0.000 1.028 291 V CA -0.472 61.892 62.300 0.108 0.000 0.860 291 V CB 0.749 32.605 31.823 0.055 0.000 0.990 291 V HN 0.795 nan 8.190 nan 0.000 0.453 292 H N 2.882 121.951 119.070 -0.001 0.000 2.961 292 H HA 0.663 5.219 4.556 0.000 0.000 0.371 292 H C -1.288 174.024 175.328 -0.026 0.000 1.190 292 H CA -0.258 55.790 56.048 -0.000 0.000 1.138 292 H CB 2.530 32.298 29.762 0.009 0.000 1.816 292 H HN 0.617 nan 8.280 nan 0.000 0.551 293 S N 3.493 118.965 115.700 -0.379 0.000 2.575 293 S HA 0.280 4.751 4.470 0.000 0.000 0.278 293 S C 0.478 174.932 174.600 -0.244 0.000 1.139 293 S CA -0.678 57.414 58.200 -0.180 0.000 0.954 293 S CB 1.137 64.250 63.200 -0.145 0.000 1.054 293 S HN 0.640 nan 8.310 nan 0.000 0.483 294 L N 3.533 124.748 121.223 -0.014 0.000 2.395 294 L HA 0.180 4.520 4.340 0.000 0.000 0.218 294 L C 2.442 179.307 176.870 -0.008 0.000 1.130 294 L CA 1.083 55.945 54.840 0.037 0.000 0.826 294 L CB -0.292 41.815 42.059 0.081 0.000 0.941 294 L HN 0.849 nan 8.230 nan 0.000 0.451 295 A N -0.571 122.235 122.820 -0.024 0.000 2.169 295 A HA 0.436 4.756 4.320 0.000 0.000 0.212 295 A C 1.117 178.691 177.584 -0.016 0.000 1.153 295 A CA 0.909 52.940 52.037 -0.010 0.000 0.756 295 A CB -0.112 18.892 19.000 0.005 0.000 0.813 295 A HN 0.431 nan 8.150 nan 0.000 0.471 296 G N -1.726 107.044 108.800 -0.049 0.000 2.350 296 G HA2 0.249 4.209 3.960 0.000 0.000 0.276 296 G HA3 0.249 4.209 3.960 0.000 0.000 0.276 296 G C -0.076 174.783 174.900 -0.068 0.000 1.313 296 G CA -0.043 45.035 45.100 -0.037 0.000 0.903 296 G HN 0.379 nan 8.290 nan 0.000 0.490 297 I N 0.481 121.033 120.570 -0.030 0.000 4.035 297 I HA 0.258 4.428 4.170 0.000 0.000 0.321 297 I C 2.423 178.527 176.117 -0.022 0.000 1.289 297 I CA 1.662 62.943 61.300 -0.032 0.000 1.236 297 I CB 0.357 38.363 38.000 0.009 0.000 1.076 297 I HN 0.406 nan 8.210 nan 0.000 0.418 298 S N 0.978 116.681 115.700 0.005 0.000 2.359 298 S HA -0.213 4.257 4.470 0.000 0.000 0.222 298 S C 2.086 176.549 174.600 -0.230 0.000 1.038 298 S CA 1.640 59.846 58.200 0.010 0.000 1.051 298 S CB -0.330 62.990 63.200 0.200 0.000 0.944 298 S HN 0.446 nan 8.310 nan 0.000 0.433 299 R N 1.131 121.451 120.500 -0.299 0.000 2.092 299 R HA -0.044 4.296 4.340 0.000 0.000 0.231 299 R C 2.811 178.953 176.300 -0.262 0.000 1.119 299 R CA 1.516 57.331 56.100 -0.476 0.000 0.970 299 R CB -0.466 29.660 30.300 -0.290 0.000 0.864 299 R HN 0.552 nan 8.270 nan 0.000 0.440 300 S N 0.470 116.076 115.700 -0.157 0.000 2.355 300 S HA -0.104 4.366 4.470 0.000 0.000 0.222 300 S C 2.114 176.679 174.600 -0.059 0.000 1.031 300 S CA 1.092 59.237 58.200 -0.092 0.000 0.993 300 S CB -0.741 62.410 63.200 -0.081 0.000 0.859 300 S HN 0.161 nan 8.310 nan 0.000 0.453 301 V N 2.230 122.120 119.914 -0.040 0.000 2.594 301 V HA -0.138 3.982 4.120 0.000 0.000 0.253 301 V C 2.330 178.422 176.094 -0.002 0.000 1.069 301 V CA 2.401 64.714 62.300 0.022 0.000 1.082 301 V CB -1.260 30.620 31.823 0.095 0.000 0.680 301 V HN 0.653 nan 8.190 nan 0.000 0.469 302 T N -0.392 114.107 114.554 -0.093 0.000 2.777 302 T HA -0.117 4.233 4.350 0.000 0.000 0.266 302 T C 1.837 176.460 174.700 -0.128 0.000 1.040 302 T CA 1.688 63.726 62.100 -0.103 0.000 1.141 302 T CB -0.081 68.625 68.868 -0.270 0.000 0.868 302 T HN 0.378 nan 8.240 nan 0.000 0.444 303 V N 1.574 121.424 119.914 -0.107 0.000 2.427 303 V HA -0.150 3.970 4.120 0.000 0.000 0.248 303 V C 2.732 178.761 176.094 -0.108 0.000 1.051 303 V CA 1.794 64.019 62.300 -0.124 0.000 1.048 303 V CB -0.995 30.817 31.823 -0.018 0.000 0.666 303 V HN 0.524 nan 8.190 nan 0.000 0.456 304 T N -0.065 114.469 114.554 -0.033 0.000 2.737 304 T HA -0.151 4.199 4.350 0.000 0.000 0.265 304 T C 1.982 176.724 174.700 0.070 0.000 1.038 304 T CA 1.618 63.740 62.100 0.036 0.000 1.144 304 T CB -0.210 68.685 68.868 0.044 0.000 0.866 304 T HN 0.270 nan 8.240 nan 0.000 0.434 305 V N 1.784 121.721 119.914 0.038 0.000 2.343 305 V HA -0.186 3.934 4.120 0.000 0.000 0.247 305 V C 2.888 178.988 176.094 0.009 0.000 1.051 305 V CA 1.710 64.050 62.300 0.066 0.000 1.036 305 V CB -1.217 30.668 31.823 0.103 0.000 0.654 305 V HN 0.534 nan 8.190 nan 0.000 0.451 306 A N -0.865 121.846 122.820 -0.182 0.000 1.908 306 A HA -0.296 4.024 4.320 0.000 0.000 0.218 306 A C 2.164 179.720 177.584 -0.047 0.000 1.181 306 A CA 2.237 54.074 52.037 -0.332 0.000 0.627 306 A CB -0.818 17.291 19.000 -1.485 0.000 0.818 306 A HN 0.658 nan 8.150 nan 0.000 0.445 307 Y N 0.597 120.812 120.300 -0.142 0.000 2.145 307 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 307 Y C 1.979 177.891 175.900 0.020 0.000 1.145 307 Y CA 1.921 60.002 58.100 -0.031 0.000 1.148 307 Y CB -0.285 38.159 38.460 -0.027 0.000 0.981 307 Y HN 0.218 nan 8.280 nan 0.000 0.507 308 L N -0.625 120.621 121.223 0.038 0.000 2.083 308 L HA -0.277 4.063 4.340 0.000 0.000 0.209 308 L C 2.510 179.340 176.870 -0.066 0.000 1.083 308 L CA 1.661 56.485 54.840 -0.026 0.000 0.752 308 L CB -0.589 41.511 42.059 0.067 0.000 0.899 308 L HN 0.357 nan 8.230 nan 0.000 0.433 309 M N -0.766 118.833 119.600 -0.001 0.000 2.080 309 M HA -0.278 4.202 4.480 0.000 0.000 0.260 309 M C 2.401 178.664 176.300 -0.062 0.000 1.068 309 M CA 1.930 57.231 55.300 0.002 0.000 1.109 309 M CB -0.357 32.294 32.600 0.085 0.000 1.342 309 M HN 0.250 nan 8.290 nan 0.000 0.405 310 Q N 0.424 120.196 119.800 -0.045 0.000 2.020 310 Q HA -0.210 4.130 4.340 0.000 0.000 0.198 310 Q C 2.009 177.913 176.000 -0.160 0.000 0.974 310 Q CA 1.546 57.299 55.803 -0.084 0.000 0.829 310 Q CB 0.068 28.831 28.738 0.041 0.000 0.894 310 Q HN 0.139 nan 8.270 nan 0.000 0.433 311 K N 0.396 120.607 120.400 -0.316 0.000 2.026 311 K HA -0.091 4.229 4.320 0.000 0.000 0.208 311 K C 1.605 178.096 176.600 -0.181 0.000 1.048 311 K CA 1.497 57.582 56.287 -0.336 0.000 0.929 311 K CB -0.190 31.894 32.500 -0.693 0.000 0.713 311 K HN 0.305 nan 8.250 nan 0.000 0.439 312 L N 0.323 121.455 121.223 -0.152 0.000 2.592 312 L HA 0.133 4.473 4.340 0.000 0.000 0.227 312 L C 0.148 176.979 176.870 -0.064 0.000 1.127 312 L CA -0.177 54.614 54.840 -0.082 0.000 0.884 312 L CB -0.349 41.677 42.059 -0.055 0.000 1.065 312 L HN 0.334 nan 8.230 nan 0.000 0.457 313 N N 1.575 120.228 118.700 -0.078 0.000 2.727 313 N HA -0.160 4.580 4.740 0.000 0.000 0.251 313 N C -0.751 174.728 175.510 -0.052 0.000 1.040 313 N CA 0.672 53.681 53.050 -0.068 0.000 0.712 313 N CB -0.863 37.591 38.487 -0.055 0.000 0.912 313 N HN 0.279 nan 8.380 nan 0.000 0.545 314 L N 0.126 121.321 121.223 -0.047 0.000 2.319 314 L HA 0.496 4.836 4.340 0.000 0.000 0.267 314 L C 1.083 177.942 176.870 -0.018 0.000 1.011 314 L CA -0.824 54.001 54.840 -0.024 0.000 0.818 314 L CB 1.741 43.797 42.059 -0.006 0.000 1.316 314 L HN 0.217 nan 8.230 nan 0.000 0.432 315 S N 0.423 116.123 115.700 -0.000 0.000 2.614 315 S HA 0.171 4.641 4.470 0.000 0.000 0.265 315 S C 0.981 175.609 174.600 0.048 0.000 1.303 315 S CA -0.561 57.646 58.200 0.012 0.000 1.000 315 S CB 0.982 64.192 63.200 0.018 0.000 0.935 315 S HN 0.829 nan 8.310 nan 0.000 0.551 316 M N 1.264 120.905 119.600 0.068 0.000 2.082 316 M HA -0.211 4.269 4.480 0.000 0.000 0.258 316 M C 1.355 177.733 176.300 0.130 0.000 1.069 316 M CA 1.993 57.356 55.300 0.105 0.000 1.102 316 M CB -0.697 31.968 32.600 0.108 0.000 1.336 316 M HN 0.738 nan 8.290 nan 0.000 0.404 317 N N 1.083 119.850 118.700 0.111 0.000 2.120 317 N HA -0.156 4.584 4.740 0.000 0.000 0.188 317 N C 1.268 176.857 175.510 0.132 0.000 1.024 317 N CA 1.707 54.841 53.050 0.140 0.000 0.852 317 N CB -0.634 37.911 38.487 0.097 0.000 1.003 317 N HN 0.462 nan 8.380 nan 0.000 0.424 318 D N 0.794 121.244 120.400 0.083 0.000 2.097 318 D HA -0.017 4.623 4.640 0.000 0.000 0.197 318 D C 1.844 178.181 176.300 0.061 0.000 0.984 318 D CA 1.013 55.045 54.000 0.055 0.000 0.826 318 D CB -0.304 40.514 40.800 0.030 0.000 0.973 318 D HN 0.197 nan 8.370 nan 0.000 0.460 319 A N 0.206 123.075 122.820 0.081 0.000 1.902 319 A HA -0.230 4.090 4.320 0.000 0.000 0.217 319 A C 2.189 179.850 177.584 0.129 0.000 1.181 319 A CA 1.214 53.303 52.037 0.087 0.000 0.623 319 A CB -1.002 18.053 19.000 0.092 0.000 0.818 319 A HN 0.300 nan 8.150 nan 0.000 0.443 320 Y N 1.112 121.432 120.300 0.033 0.000 2.242 320 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 320 Y C 1.750 177.668 175.900 0.029 0.000 1.137 320 Y CA 1.606 59.728 58.100 0.037 0.000 1.181 320 Y CB -0.273 38.217 38.460 0.050 0.000 0.989 320 Y HN 0.348 nan 8.280 nan 0.000 0.527 321 D N 0.093 120.464 120.400 -0.050 0.000 2.144 321 D HA -0.182 4.458 4.640 0.000 0.000 0.199 321 D C 2.337 178.565 176.300 -0.120 0.000 0.984 321 D CA 1.496 55.423 54.000 -0.123 0.000 0.834 321 D CB -0.248 40.534 40.800 -0.031 0.000 0.955 321 D HN 0.427 nan 8.370 nan 0.000 0.465 322 I N 0.233 120.766 120.570 -0.062 0.000 2.226 322 I HA -0.212 3.958 4.170 0.000 0.000 0.245 322 I C 2.304 178.377 176.117 -0.072 0.000 1.100 322 I CA 0.532 61.803 61.300 -0.049 0.000 1.374 322 I CB -0.068 37.924 38.000 -0.014 0.000 1.057 322 I HN -0.097 nan 8.210 nan 0.000 0.413 323 V N 0.925 120.786 119.914 -0.089 0.000 2.343 323 V HA -0.260 3.860 4.120 0.000 0.000 0.247 323 V C 2.304 178.306 176.094 -0.154 0.000 1.051 323 V CA 1.676 63.922 62.300 -0.091 0.000 1.036 323 V CB -0.652 31.148 31.823 -0.039 0.000 0.654 323 V HN 0.381 nan 8.190 nan 0.000 0.451 324 K N -0.671 119.564 120.400 -0.276 0.000 2.442 324 K HA -0.025 4.295 4.320 0.000 0.000 0.198 324 K C 2.002 178.524 176.600 -0.129 0.000 1.042 324 K CA 1.038 57.181 56.287 -0.240 0.000 0.958 324 K CB -0.176 32.123 32.500 -0.334 0.000 0.766 324 K HN 0.464 nan 8.250 nan 0.000 0.474 325 M N 0.444 119.981 119.600 -0.105 0.000 2.156 325 M HA -0.108 4.372 4.480 0.000 0.000 0.264 325 M C 1.621 177.887 176.300 -0.056 0.000 1.067 325 M CA 1.385 56.643 55.300 -0.069 0.000 1.131 325 M CB 0.103 32.668 32.600 -0.059 0.000 1.368 325 M HN -0.113 nan 8.290 nan 0.000 0.416 326 K N 0.015 120.381 120.400 -0.057 0.000 2.262 326 K HA 0.110 4.430 4.320 0.000 0.000 0.200 326 K C 0.568 177.152 176.600 -0.026 0.000 1.049 326 K CA 0.684 56.945 56.287 -0.043 0.000 0.979 326 K CB 0.115 32.586 32.500 -0.050 0.000 0.773 326 K HN 0.165 nan 8.250 nan 0.000 0.474 327 K N 1.550 121.930 120.400 -0.033 0.000 2.895 327 K HA 0.101 4.421 4.320 0.000 0.000 0.191 327 K C 0.324 176.905 176.600 -0.030 0.000 1.117 327 K CA 0.008 56.287 56.287 -0.013 0.000 0.988 327 K CB 0.531 33.036 32.500 0.009 0.000 1.181 327 K HN -0.041 nan 8.250 nan 0.000 0.598 328 S N 0.776 116.457 115.700 -0.031 0.000 2.500 328 S HA -0.176 4.294 4.470 0.000 0.000 0.239 328 S C 1.258 175.850 174.600 -0.013 0.000 0.989 328 S CA 1.420 59.598 58.200 -0.036 0.000 0.951 328 S CB -0.513 62.670 63.200 -0.028 0.000 0.759 328 S HN 0.756 nan 8.310 nan 0.000 0.523 329 N N 1.311 120.012 118.700 0.002 0.000 2.376 329 N HA 0.074 4.814 4.740 0.000 0.000 0.177 329 N C 0.675 176.204 175.510 0.032 0.000 1.024 329 N CA 0.024 53.083 53.050 0.016 0.000 0.893 329 N CB -0.686 37.812 38.487 0.017 0.000 0.980 329 N HN 0.512 nan 8.380 nan 0.000 0.439 330 I N 1.821 122.413 120.570 0.036 0.000 3.089 330 I HA -0.172 3.998 4.170 0.000 0.000 0.321 330 I C -0.560 175.620 176.117 0.104 0.000 1.222 330 I CA 0.658 61.999 61.300 0.069 0.000 1.452 330 I CB 0.242 38.289 38.000 0.078 0.000 1.321 330 I HN 0.453 nan 8.210 nan 0.000 0.539 331 S N 7.734 123.496 115.700 0.103 0.000 2.389 331 S HA 0.553 5.023 4.470 0.000 0.000 0.201 331 S C -2.128 172.537 174.600 0.108 0.000 1.422 331 S CA -1.014 57.254 58.200 0.113 0.000 1.216 331 S CB 1.020 64.268 63.200 0.081 0.000 1.130 331 S HN 0.559 nan 8.310 nan 0.000 0.465 332 P HA 0.470 nan 4.420 nan 0.000 0.281 332 P C -0.656 176.705 177.300 0.102 0.000 1.281 332 P CA -0.639 62.527 63.100 0.110 0.000 0.811 332 P CB 0.745 32.514 31.700 0.115 0.000 1.154 333 N N -0.826 117.926 118.700 0.085 0.000 2.476 333 N HA 0.209 4.949 4.740 0.000 0.000 0.287 333 N C 0.347 175.894 175.510 0.061 0.000 1.262 333 N CA -0.665 52.403 53.050 0.029 0.000 0.980 333 N CB -0.260 38.170 38.487 -0.095 0.000 1.163 333 N HN 0.457 nan 8.380 nan 0.000 0.592 334 F N -2.739 117.218 119.950 0.012 0.000 2.641 334 F HA 0.538 5.065 4.527 -0.000 0.000 0.302 334 F C 0.567 176.331 175.800 -0.061 0.000 1.098 334 F CA -0.872 57.123 58.000 -0.009 0.000 1.318 334 F CB -0.628 38.359 39.000 -0.021 0.000 1.035 334 F HN 0.142 nan 8.300 nan 0.000 0.551 335 N N 1.082 119.495 118.700 -0.478 0.000 2.430 335 N HA -0.175 4.565 4.740 0.000 0.000 0.186 335 N C 0.538 175.609 175.510 -0.732 0.000 1.032 335 N CA 1.304 53.947 53.050 -0.678 0.000 0.893 335 N CB -0.522 37.422 38.487 -0.906 0.000 0.957 335 N HN 0.463 nan 8.380 nan 0.000 0.442 336 F N -0.763 119.206 119.950 0.031 0.000 2.661 336 F HA 0.368 4.895 4.527 0.000 0.000 0.306 336 F C 1.798 177.657 175.800 0.097 0.000 1.094 336 F CA -0.315 57.728 58.000 0.071 0.000 1.254 336 F CB -0.142 38.905 39.000 0.079 0.000 1.040 336 F HN -0.114 nan 8.300 nan 0.000 0.562 337 M N 0.266 119.987 119.600 0.202 0.000 2.080 337 M HA -0.130 4.351 4.480 0.000 0.000 0.260 337 M C 2.617 179.006 176.300 0.149 0.000 1.068 337 M CA 2.116 57.511 55.300 0.158 0.000 1.109 337 M CB -1.008 31.675 32.600 0.137 0.000 1.342 337 M HN 0.353 nan 8.290 nan 0.000 0.405 338 G N -0.280 108.599 108.800 0.132 0.000 2.442 338 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 338 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 338 G C 1.417 176.401 174.900 0.140 0.000 1.141 338 G CA 0.605 45.772 45.100 0.112 0.000 0.763 338 G HN 0.524 nan 8.290 nan 0.000 0.554 339 Q N -0.469 119.435 119.800 0.174 0.000 2.172 339 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 339 Q C 2.609 178.804 176.000 0.326 0.000 0.964 339 Q CA 0.472 56.398 55.803 0.204 0.000 0.855 339 Q CB -0.113 28.738 28.738 0.189 0.000 0.918 339 Q HN 0.426 nan 8.270 nan 0.000 0.444 340 L N 0.157 121.585 121.223 0.341 0.000 2.109 340 L HA -0.138 4.202 4.340 0.000 0.000 0.207 340 L C 2.196 179.247 176.870 0.302 0.000 1.086 340 L CA 0.685 55.750 54.840 0.376 0.000 0.760 340 L CB -0.180 42.037 42.059 0.265 0.000 0.910 340 L HN 0.234 nan 8.230 nan 0.000 0.437 341 L N -0.366 120.979 121.223 0.204 0.000 2.093 341 L HA -0.241 4.100 4.340 0.000 0.000 0.208 341 L C 2.161 179.115 176.870 0.141 0.000 1.085 341 L CA 1.300 56.224 54.840 0.140 0.000 0.755 341 L CB -0.371 41.748 42.059 0.100 0.000 0.904 341 L HN 0.268 nan 8.230 nan 0.000 0.435 342 D N -0.434 120.069 120.400 0.171 0.000 2.144 342 D HA -0.250 4.390 4.640 0.000 0.000 0.200 342 D C 1.954 178.381 176.300 0.212 0.000 0.978 342 D CA 0.903 54.996 54.000 0.156 0.000 0.833 342 D CB -0.006 40.879 40.800 0.141 0.000 0.961 342 D HN 0.201 nan 8.370 nan 0.000 0.470 343 F N 1.470 121.505 119.950 0.141 0.000 2.269 343 F HA -0.019 4.508 4.527 0.000 0.000 0.301 343 F C 2.033 177.900 175.800 0.110 0.000 1.082 343 F CA 1.323 59.427 58.000 0.174 0.000 1.360 343 F CB -0.326 38.871 39.000 0.329 0.000 1.041 343 F HN 0.002 nan 8.300 nan 0.000 0.512 344 E N 0.162 120.367 120.200 0.009 0.000 2.110 344 E HA -0.237 4.113 4.350 0.000 0.000 0.193 344 E C 2.326 178.851 176.600 -0.125 0.000 0.988 344 E CA 1.232 57.563 56.400 -0.114 0.000 0.804 344 E CB -0.069 29.631 29.700 0.000 0.000 0.745 344 E HN 0.436 nan 8.360 nan 0.000 0.458 345 R N -0.386 120.086 120.500 -0.047 0.000 2.096 345 R HA -0.074 4.266 4.340 0.000 0.000 0.235 345 R C 2.347 178.608 176.300 -0.066 0.000 1.127 345 R CA 1.679 57.757 56.100 -0.036 0.000 0.968 345 R CB -0.363 29.941 30.300 0.006 0.000 0.861 345 R HN 0.135 nan 8.270 nan 0.000 0.440 346 T N 1.387 115.885 114.554 -0.093 0.000 2.897 346 T HA -0.036 4.314 4.350 0.000 0.000 0.271 346 T C 0.930 175.536 174.700 -0.155 0.000 1.084 346 T CA 0.865 62.907 62.100 -0.097 0.000 1.123 346 T CB -0.083 68.748 68.868 -0.062 0.000 0.865 346 T HN 0.059 nan 8.240 nan 0.000 0.496 347 L N 0.000 121.086 121.223 -0.228 0.000 2.949 347 L HA 0.000 4.340 4.340 0.000 0.000 0.249 347 L CA 0.000 54.723 54.840 -0.194 0.000 0.813 347 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502