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 3g84_1_B DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDVA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.582 177.584 -0.003 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 206 S N 0.007 115.705 115.700 -0.003 0.000 2.710 206 S HA 0.231 4.702 4.470 0.001 0.000 0.224 206 S C 1.190 175.788 174.600 -0.003 0.000 0.948 206 S CA 0.604 58.802 58.200 -0.003 0.000 0.949 206 S CB -0.673 62.525 63.200 -0.003 0.000 0.778 206 S HN 0.544 nan 8.310 nan 0.000 0.498 207 L N 1.474 122.695 121.223 -0.003 0.000 2.156 207 L HA 0.022 4.363 4.340 0.001 0.000 0.208 207 L C 2.931 179.799 176.870 -0.003 0.000 1.095 207 L CA 0.870 55.708 54.840 -0.004 0.000 0.770 207 L CB -0.496 41.561 42.059 -0.003 0.000 0.914 207 L HN 0.426 nan 8.230 nan 0.000 0.439 208 R N 1.149 121.647 120.500 -0.003 0.000 2.357 208 R HA -0.123 4.218 4.340 0.001 0.000 0.202 208 R C 1.173 177.472 176.300 -0.002 0.000 1.047 208 R CA 1.000 57.099 56.100 -0.002 0.000 1.034 208 R CB -0.505 29.794 30.300 -0.002 0.000 0.875 208 R HN 0.528 nan 8.270 nan 0.000 0.473 209 Q N -0.075 119.724 119.800 -0.003 0.000 2.392 209 Q HA 0.089 4.429 4.340 0.001 0.000 0.203 209 Q C 1.056 177.053 176.000 -0.004 0.000 0.917 209 Q CA 0.541 56.342 55.803 -0.003 0.000 0.939 209 Q CB 0.484 29.219 28.738 -0.004 0.000 1.063 209 Q HN 0.504 nan 8.270 nan 0.000 0.516 210 Q N -0.728 119.069 119.800 -0.004 0.000 2.391 210 Q HA 0.072 4.413 4.340 0.001 0.000 0.243 210 Q C 1.787 177.785 176.000 -0.004 0.000 0.874 210 Q CA 0.167 55.967 55.803 -0.005 0.000 0.950 210 Q CB 0.897 29.632 28.738 -0.005 0.000 1.103 210 Q HN 0.080 nan 8.270 nan 0.000 0.544 211 V N 0.941 120.853 119.914 -0.003 0.000 2.719 211 V HA -0.130 3.990 4.120 0.001 0.000 0.252 211 V C 1.442 177.536 176.094 -0.000 0.000 1.065 211 V CA 1.389 63.688 62.300 -0.002 0.000 1.086 211 V CB -0.106 31.716 31.823 -0.002 0.000 0.700 211 V HN 0.204 nan 8.190 nan 0.000 0.467 212 E N 0.502 120.702 120.200 -0.001 0.000 2.401 212 E HA -0.082 4.269 4.350 0.001 0.000 0.199 212 E C 2.007 178.607 176.600 0.000 0.000 1.023 212 E CA 1.110 57.511 56.400 0.001 0.000 0.859 212 E CB -0.267 29.433 29.700 -0.000 0.000 0.780 212 E HN 0.627 nan 8.360 nan 0.000 0.523 213 A N -0.217 122.602 122.820 -0.002 0.000 1.859 213 A HA 0.033 4.354 4.320 0.001 0.000 0.212 213 A C 2.053 179.637 177.584 -0.001 0.000 1.238 213 A CA 0.427 52.462 52.037 -0.004 0.000 0.613 213 A CB -0.652 18.344 19.000 -0.007 0.000 0.904 213 A HN 0.196 nan 8.150 nan 0.000 0.457 214 L N -0.074 121.148 121.223 -0.001 0.000 2.089 214 L HA -0.348 3.993 4.340 0.001 0.000 0.213 214 L C 2.894 179.768 176.870 0.007 0.000 1.079 214 L CA 1.861 56.701 54.840 0.000 0.000 0.758 214 L CB -0.776 41.281 42.059 -0.003 0.000 0.891 214 L HN 0.521 nan 8.230 nan 0.000 0.433 215 Q N -0.309 119.495 119.800 0.007 0.000 2.014 215 Q HA -0.229 4.112 4.340 0.001 0.000 0.207 215 Q C 2.319 178.332 176.000 0.022 0.000 0.993 215 Q CA 1.880 57.690 55.803 0.012 0.000 0.850 215 Q CB -0.578 28.166 28.738 0.010 0.000 0.916 215 Q HN 0.652 nan 8.270 nan 0.000 0.417 216 G N 0.322 109.135 108.800 0.021 0.000 2.442 216 G HA2 -0.288 3.673 3.960 0.001 0.000 0.219 216 G HA3 -0.288 3.673 3.960 0.001 0.000 0.219 216 G C 1.229 176.162 174.900 0.056 0.000 1.141 216 G CA 0.814 45.933 45.100 0.032 0.000 0.763 216 G HN 0.317 nan 8.290 nan 0.000 0.554 217 Q N -0.235 119.589 119.800 0.040 0.000 1.990 217 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 217 Q C 2.886 178.938 176.000 0.087 0.000 0.980 217 Q CA 1.509 57.348 55.803 0.059 0.000 0.832 217 Q CB -0.421 28.331 28.738 0.023 0.000 0.897 217 Q HN 0.334 nan 8.270 nan 0.000 0.427 218 V N 1.463 121.405 119.914 0.046 0.000 2.370 218 V HA -0.338 3.783 4.120 0.001 0.000 0.252 218 V C 2.377 178.498 176.094 0.045 0.000 1.068 218 V CA 2.161 64.480 62.300 0.032 0.000 1.061 218 V CB -0.775 31.057 31.823 0.014 0.000 0.656 218 V HN 0.440 nan 8.190 nan 0.000 0.455 219 Q N -0.166 119.669 119.800 0.057 0.000 1.993 219 Q HA -0.293 4.048 4.340 0.001 0.000 0.202 219 Q C 2.338 178.385 176.000 0.078 0.000 0.984 219 Q CA 2.491 58.330 55.803 0.060 0.000 0.837 219 Q CB -0.254 28.520 28.738 0.059 0.000 0.902 219 Q HN 0.862 nan 8.270 nan 0.000 0.423 220 H N 0.179 119.261 119.070 0.021 0.000 2.352 220 H HA -0.101 4.456 4.556 0.001 0.000 0.299 220 H C 2.089 177.441 175.328 0.040 0.000 1.097 220 H CA 1.931 57.996 56.048 0.028 0.000 1.311 220 H CB -0.252 29.522 29.762 0.020 0.000 1.377 220 H HN 0.220 nan 8.280 nan 0.000 0.504 221 L N 0.134 121.399 121.223 0.070 0.000 1.989 221 L HA -0.235 4.106 4.340 0.001 0.000 0.211 221 L C 2.728 179.601 176.870 0.006 0.000 1.071 221 L CA 1.762 56.613 54.840 0.018 0.000 0.749 221 L CB -0.567 41.517 42.059 0.041 0.000 0.890 221 L HN 0.493 nan 8.230 nan 0.000 0.431 222 Q N -0.564 119.252 119.800 0.026 0.000 2.096 222 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 222 Q C 2.355 178.404 176.000 0.081 0.000 0.982 222 Q CA 1.683 57.528 55.803 0.070 0.000 0.850 222 Q CB -0.200 28.568 28.738 0.049 0.000 0.901 222 Q HN 0.578 nan 8.270 nan 0.000 0.422 223 A N 1.003 123.829 122.820 0.010 0.000 1.898 223 A HA -0.064 4.257 4.320 0.001 0.000 0.216 223 A C 2.302 179.878 177.584 -0.012 0.000 1.181 223 A CA 1.495 53.526 52.037 -0.009 0.000 0.620 223 A CB -0.672 18.306 19.000 -0.037 0.000 0.819 223 A HN 0.389 nan 8.150 nan 0.000 0.442 224 A N -1.113 121.658 122.820 -0.082 0.000 1.902 224 A HA -0.059 4.262 4.320 0.001 0.000 0.217 224 A C 2.054 179.730 177.584 0.154 0.000 1.181 224 A CA 1.666 53.687 52.037 -0.027 0.000 0.623 224 A CB -0.747 18.128 19.000 -0.209 0.000 0.818 224 A HN 0.670 nan 8.150 nan 0.000 0.443 225 F N 1.166 121.107 119.950 -0.016 0.000 2.134 225 F HA -0.134 4.393 4.527 0.001 0.000 0.299 225 F C 2.674 178.517 175.800 0.071 0.000 1.097 225 F CA 1.692 59.705 58.000 0.021 0.000 1.264 225 F CB -0.476 38.512 39.000 -0.019 0.000 1.001 225 F HN 0.254 nan 8.300 nan 0.000 0.479 226 S N -0.576 115.132 115.700 0.013 0.000 2.440 226 S HA -0.270 4.200 4.470 0.001 0.000 0.238 226 S C 2.072 176.605 174.600 -0.112 0.000 1.010 226 S CA 1.655 59.805 58.200 -0.083 0.000 0.972 226 S CB -0.608 62.595 63.200 0.005 0.000 0.774 226 S HN 0.743 nan 8.310 nan 0.000 0.501 227 Q N -1.369 118.402 119.800 -0.049 0.000 2.297 227 Q HA 0.009 4.350 4.340 0.001 0.000 0.203 227 Q C 1.264 177.179 176.000 -0.142 0.000 0.931 227 Q CA 0.653 56.407 55.803 -0.081 0.000 0.885 227 Q CB -0.140 28.562 28.738 -0.061 0.000 0.991 227 Q HN 0.729 nan 8.270 nan 0.000 0.498 228 Y N 1.245 121.440 120.300 -0.174 0.000 2.509 228 Y HA -0.063 4.488 4.550 0.001 0.000 0.293 228 Y C 2.072 177.836 175.900 -0.226 0.000 1.133 228 Y CA 0.886 58.890 58.100 -0.159 0.000 1.283 228 Y CB 0.194 38.586 38.460 -0.114 0.000 1.001 228 Y HN 0.050 nan 8.280 nan 0.000 0.555 229 K N 0.498 120.758 120.400 -0.233 0.000 1.978 229 K HA -0.221 4.100 4.320 0.001 0.000 0.214 229 K C 1.920 178.448 176.600 -0.121 0.000 1.049 229 K CA 1.890 58.024 56.287 -0.255 0.000 0.939 229 K CB -0.245 32.069 32.500 -0.310 0.000 0.721 229 K HN 0.246 nan 8.250 nan 0.000 0.441 230 K N 0.748 121.081 120.400 -0.112 0.000 2.103 230 K HA -0.137 4.184 4.320 0.001 0.000 0.207 230 K C 2.130 178.701 176.600 -0.049 0.000 1.048 230 K CA 1.299 57.541 56.287 -0.075 0.000 0.930 230 K CB -0.301 32.139 32.500 -0.100 0.000 0.716 230 K HN -0.058 nan 8.250 nan 0.000 0.444 231 V N 1.581 121.437 119.914 -0.095 0.000 2.255 231 V HA -0.281 3.840 4.120 0.001 0.000 0.247 231 V C 2.372 178.489 176.094 0.038 0.000 1.051 231 V CA 2.036 64.293 62.300 -0.073 0.000 1.018 231 V CB -0.385 31.295 31.823 -0.239 0.000 0.641 231 V HN 0.403 nan 8.190 nan 0.000 0.445 232 E N -0.184 120.030 120.200 0.023 0.000 2.106 232 E HA -0.148 4.202 4.350 0.001 0.000 0.192 232 E C 2.124 178.755 176.600 0.051 0.000 0.984 232 E CA 0.879 57.305 56.400 0.043 0.000 0.806 232 E CB -0.063 29.654 29.700 0.029 0.000 0.750 232 E HN 0.568 nan 8.360 nan 0.000 0.458 233 L N 0.610 121.866 121.223 0.055 0.000 2.456 233 L HA -0.020 4.321 4.340 0.001 0.000 0.224 233 L C 0.803 177.749 176.870 0.126 0.000 1.148 233 L CA 0.004 54.888 54.840 0.072 0.000 0.825 233 L CB -0.189 41.905 42.059 0.058 0.000 0.937 233 L HN 0.111 nan 8.230 nan 0.000 0.450 234 F N 2.305 122.243 119.950 -0.020 0.000 2.410 234 F HA 0.358 4.886 4.527 0.002 0.000 0.349 234 F C -1.866 173.928 175.800 -0.010 0.000 1.117 234 F CA -2.518 55.472 58.000 -0.017 0.000 1.104 234 F CB 1.046 40.027 39.000 -0.031 0.000 1.122 234 F HN -0.184 nan 8.300 nan 0.000 0.483 235 P HA 0.168 nan 4.420 nan 0.000 0.275 235 P C -0.052 177.160 177.300 -0.146 0.000 1.310 235 P CA 0.407 63.219 63.100 -0.480 0.000 0.904 235 P CB 0.435 31.713 31.700 -0.704 0.000 1.381 236 N N 0.084 118.719 118.700 -0.108 0.000 2.270 236 N HA 0.140 4.881 4.740 0.001 0.000 0.198 236 N C 0.782 176.301 175.510 0.016 0.000 1.117 236 N CA 0.344 53.365 53.050 -0.048 0.000 0.845 236 N CB 0.911 39.364 38.487 -0.057 0.000 0.980 236 N HN 0.138 nan 8.380 nan 0.000 0.486 237 G N -0.169 108.657 108.800 0.043 0.000 2.569 237 G HA2 0.595 4.556 3.960 0.001 0.000 0.300 237 G HA3 0.595 4.556 3.960 0.001 0.000 0.300 237 G C -1.086 173.875 174.900 0.101 0.000 1.269 237 G CA -0.236 44.916 45.100 0.086 0.000 0.959 237 G HN -0.140 nan 8.290 nan 0.000 0.478 238 Q N 0.102 119.984 119.800 0.136 0.000 2.281 238 Q HA 0.380 4.721 4.340 0.001 0.000 0.263 238 Q C -0.545 175.534 176.000 0.131 0.000 0.989 238 Q CA -0.607 55.279 55.803 0.138 0.000 0.852 238 Q CB 2.022 30.862 28.738 0.170 0.000 1.337 238 Q HN 0.824 nan 8.270 nan 0.000 0.418 239 S N -0.160 115.583 115.700 0.073 0.000 2.687 239 S HA 0.800 5.271 4.470 0.001 0.000 0.283 239 S C -0.063 174.559 174.600 0.035 0.000 1.170 239 S CA -0.778 57.437 58.200 0.026 0.000 1.008 239 S CB 2.105 65.310 63.200 0.009 0.000 1.026 239 S HN 0.451 nan 8.310 nan 0.000 0.541 240 V N 1.194 121.102 119.914 -0.009 0.000 2.795 240 V HA 0.560 4.680 4.120 0.001 0.000 0.272 240 V C 0.409 176.484 176.094 -0.032 0.000 1.130 240 V CA 0.836 63.140 62.300 0.007 0.000 0.931 240 V CB 0.419 32.286 31.823 0.073 0.000 1.062 240 V HN 2.032 nan 8.190 nan 0.000 0.476 241 G N 6.399 115.188 108.800 -0.019 0.000 2.536 241 G HA2 -0.262 3.699 3.960 0.001 0.000 0.277 241 G HA3 -0.262 3.699 3.960 0.001 0.000 0.277 241 G C 0.206 175.089 174.900 -0.028 0.000 1.155 241 G CA 0.786 45.870 45.100 -0.026 0.000 0.960 241 G HN 1.018 nan 8.290 nan 0.000 0.544 242 E N 0.740 120.915 120.200 -0.041 0.000 2.548 242 E HA 0.328 4.679 4.350 0.001 0.000 0.206 242 E C 0.606 177.170 176.600 -0.061 0.000 1.005 242 E CA 0.006 56.386 56.400 -0.033 0.000 0.951 242 E CB 0.895 30.583 29.700 -0.020 0.000 1.035 242 E HN 0.451 nan 8.360 nan 0.000 0.470 243 K N 1.356 121.685 120.400 -0.118 0.000 2.130 243 K HA 0.460 4.781 4.320 0.001 0.000 0.268 243 K C -0.791 175.668 176.600 -0.236 0.000 0.983 243 K CA -0.498 55.663 56.287 -0.211 0.000 0.893 243 K CB 0.796 33.086 32.500 -0.350 0.000 1.066 243 K HN -0.023 nan 8.250 nan 0.000 0.450 244 I N 3.887 124.334 120.570 -0.205 0.000 2.406 244 I HA 0.280 4.450 4.170 0.001 0.000 0.290 244 I C -0.797 175.205 176.117 -0.192 0.000 0.999 244 I CA -0.926 60.299 61.300 -0.125 0.000 1.124 244 I CB 1.096 39.126 38.000 0.050 0.000 1.289 244 I HN 0.404 nan 8.210 nan 0.000 0.441 245 F N 4.771 124.749 119.950 0.047 0.000 2.404 245 F HA 0.499 5.026 4.527 0.001 0.000 0.345 245 F C 0.314 176.152 175.800 0.064 0.000 1.110 245 F CA -0.507 57.505 58.000 0.020 0.000 1.130 245 F CB 1.110 40.106 39.000 -0.006 0.000 1.129 245 F HN 0.310 nan 8.300 nan 0.000 0.500 246 K N 1.470 122.029 120.400 0.265 0.000 2.541 246 K HA 0.316 4.637 4.320 0.001 0.000 0.250 246 K C -0.705 175.967 176.600 0.119 0.000 0.950 246 K CA -0.443 55.971 56.287 0.210 0.000 0.805 246 K CB 1.650 34.340 32.500 0.318 0.000 1.166 246 K HN 0.589 nan 8.250 nan 0.000 0.430 247 T N 2.732 117.308 114.554 0.038 0.000 2.817 247 T HA 0.448 4.799 4.350 0.001 0.000 0.293 247 T C 0.964 175.589 174.700 -0.125 0.000 0.964 247 T CA 0.053 62.120 62.100 -0.055 0.000 1.085 247 T CB 0.949 69.773 68.868 -0.073 0.000 0.921 247 T HN 0.640 nan 8.240 nan 0.000 0.502 248 A N 3.335 125.989 122.820 -0.276 0.000 2.168 248 A HA 0.397 4.718 4.320 0.001 0.000 0.215 248 A C 1.900 179.089 177.584 -0.659 0.000 1.152 248 A CA 0.874 52.603 52.037 -0.514 0.000 0.716 248 A CB -0.976 17.497 19.000 -0.879 0.000 0.794 248 A HN 1.931 nan 8.150 nan 0.000 0.465 249 G N -1.984 106.552 108.800 -0.440 0.000 2.143 249 G HA2 -0.225 3.736 3.960 0.001 0.000 0.248 249 G HA3 -0.225 3.736 3.960 0.001 0.000 0.248 249 G C 0.015 174.869 174.900 -0.075 0.000 0.991 249 G CA 0.618 45.600 45.100 -0.196 0.000 0.689 249 G HN 1.442 nan 8.290 nan 0.000 0.522 250 F N -2.216 117.745 119.950 0.019 0.000 2.789 250 F HA 0.812 5.339 4.527 0.000 0.000 0.319 250 F C -0.259 175.559 175.800 0.030 0.000 1.168 250 F CA -1.663 56.350 58.000 0.020 0.000 0.934 250 F CB 0.970 39.983 39.000 0.021 0.000 1.375 250 F HN 0.636 nan 8.300 nan 0.000 0.480 251 V N -0.335 119.802 119.914 0.370 0.000 2.513 251 V HA 0.867 4.987 4.120 0.001 0.000 0.299 251 V C -0.922 175.355 176.094 0.305 0.000 1.035 251 V CA -0.767 61.681 62.300 0.246 0.000 0.889 251 V CB 1.426 33.325 31.823 0.126 0.000 0.988 251 V HN 0.907 nan 8.190 nan 0.000 0.440 252 K N 3.316 123.896 120.400 0.300 0.000 2.522 252 K HA 0.621 4.942 4.320 0.001 0.000 0.275 252 K C -3.152 173.649 176.600 0.336 0.000 1.006 252 K CA -1.850 54.597 56.287 0.267 0.000 0.890 252 K CB 2.421 35.077 32.500 0.260 0.000 1.475 252 K HN 0.384 nan 8.250 nan 0.000 0.441 253 P HA 0.117 nan 4.420 nan 0.000 0.276 253 P C 0.334 177.680 177.300 0.075 0.000 1.244 253 P CA -0.483 62.791 63.100 0.290 0.000 0.801 253 P CB 0.332 32.137 31.700 0.176 0.000 1.006 254 F N 1.639 121.349 119.950 -0.400 0.000 2.063 254 F HA -0.306 4.222 4.527 0.001 0.000 0.298 254 F C 2.016 177.624 175.800 -0.319 0.000 1.109 254 F CA 2.463 59.995 58.000 -0.780 0.000 1.212 254 F CB -1.181 37.321 39.000 -0.830 0.000 0.973 254 F HN 0.207 nan 8.300 nan 0.000 0.480 255 T N -0.034 114.439 114.554 -0.136 0.000 2.684 255 T HA -0.208 4.143 4.350 0.001 0.000 0.267 255 T C 1.633 176.225 174.700 -0.179 0.000 1.036 255 T CA 1.893 63.898 62.100 -0.157 0.000 1.148 255 T CB -0.289 68.583 68.868 0.007 0.000 0.863 255 T HN 0.262 nan 8.240 nan 0.000 0.436 256 E N 1.073 121.221 120.200 -0.087 0.000 2.072 256 E HA 0.047 4.397 4.350 0.001 0.000 0.191 256 E C 2.327 178.898 176.600 -0.049 0.000 0.985 256 E CA 1.141 57.519 56.400 -0.037 0.000 0.801 256 E CB -0.419 29.296 29.700 0.025 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.452 257 A N 0.537 123.309 122.820 -0.080 0.000 1.897 257 A HA -0.212 4.109 4.320 0.001 0.000 0.215 257 A C 2.142 179.626 177.584 -0.168 0.000 1.181 257 A CA 1.506 53.510 52.037 -0.055 0.000 0.620 257 A CB -0.532 18.474 19.000 0.010 0.000 0.821 257 A HN 0.262 nan 8.150 nan 0.000 0.443 258 Q N -1.028 118.545 119.800 -0.379 0.000 2.291 258 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 258 Q C 1.777 177.644 176.000 -0.221 0.000 0.976 258 Q CA 1.404 56.961 55.803 -0.409 0.000 0.875 258 Q CB -0.155 28.130 28.738 -0.755 0.000 0.927 258 Q HN 0.523 nan 8.270 nan 0.000 0.450 259 L N -0.079 121.047 121.223 -0.162 0.000 2.127 259 L HA -0.032 4.309 4.340 0.001 0.000 0.203 259 L C 1.908 178.763 176.870 -0.025 0.000 1.080 259 L CA 1.261 56.054 54.840 -0.079 0.000 0.768 259 L CB -0.334 41.689 42.059 -0.059 0.000 0.924 259 L HN 0.279 nan 8.230 nan 0.000 0.444 260 L N -1.322 119.900 121.223 -0.001 0.000 2.129 260 L HA -0.319 4.022 4.340 0.001 0.000 0.212 260 L C 2.466 179.375 176.870 0.065 0.000 1.087 260 L CA 1.425 56.299 54.840 0.057 0.000 0.757 260 L CB -0.708 41.417 42.059 0.111 0.000 0.896 260 L HN 0.428 nan 8.230 nan 0.000 0.434 261 c N -1.020 117.583 118.600 0.005 0.000 2.522 261 c HA -0.089 4.482 4.570 0.001 0.000 0.280 261 c C 2.987 177.078 174.090 0.002 0.000 1.303 261 c CA 1.114 57.431 56.329 -0.021 0.000 1.709 261 c CB -0.884 41.547 42.510 -0.132 0.000 2.071 261 c HN 0.629 nan 8.230 nan 0.000 0.492 262 T N -0.688 113.851 114.554 -0.026 0.000 2.915 262 T HA -0.177 4.174 4.350 0.001 0.000 0.269 262 T C 1.513 176.231 174.700 0.030 0.000 1.071 262 T CA 1.216 63.311 62.100 -0.009 0.000 1.132 262 T CB -0.434 68.413 68.868 -0.034 0.000 0.878 262 T HN 0.618 nan 8.240 nan 0.000 0.479 263 Q N 0.531 120.353 119.800 0.037 0.000 2.389 263 Q HA 0.348 4.689 4.340 0.001 0.000 0.204 263 Q C 2.184 178.232 176.000 0.079 0.000 0.944 263 Q CA 0.677 56.508 55.803 0.047 0.000 0.908 263 Q CB -0.050 28.709 28.738 0.035 0.000 1.002 263 Q HN 0.707 nan 8.270 nan 0.000 0.493 264 A N -0.285 122.618 122.820 0.138 0.000 2.275 264 A HA 0.373 4.694 4.320 0.001 0.000 0.212 264 A C 1.347 179.090 177.584 0.264 0.000 1.201 264 A CA 0.640 52.794 52.037 0.195 0.000 0.843 264 A CB -0.051 19.143 19.000 0.323 0.000 0.873 264 A HN 0.388 nan 8.150 nan 0.000 0.492 265 G N -2.295 106.633 108.800 0.214 0.000 2.157 265 G HA2 -0.036 3.925 3.960 0.001 0.000 0.248 265 G HA3 -0.036 3.925 3.960 0.001 0.000 0.248 265 G C 0.747 175.805 174.900 0.263 0.000 0.979 265 G CA 0.415 45.632 45.100 0.195 0.000 0.650 265 G HN 1.371 nan 8.290 nan 0.000 0.529 266 G N -0.918 108.034 108.800 0.254 0.000 3.234 266 G HA2 0.883 4.844 3.960 0.001 0.000 0.159 266 G HA3 0.883 4.844 3.960 0.001 0.000 0.159 266 G C -0.257 174.542 174.900 -0.168 0.000 1.175 266 G CA 0.640 45.676 45.100 -0.107 0.000 0.900 266 G HN 1.402 nan 8.290 nan 0.000 0.621 267 Q N -1.661 117.958 119.800 -0.302 0.000 2.804 267 Q HA 0.405 4.746 4.340 0.001 0.000 0.302 267 Q C -1.456 174.428 176.000 -0.194 0.000 0.885 267 Q CA -0.917 54.778 55.803 -0.181 0.000 0.759 267 Q CB 0.852 29.529 28.738 -0.101 0.000 1.465 267 Q HN 0.411 nan 8.270 nan 0.000 0.432 268 L N 1.700 122.851 121.223 -0.120 0.000 2.490 268 L HA 0.316 4.656 4.340 0.001 0.000 0.274 268 L C 0.543 177.407 176.870 -0.010 0.000 1.201 268 L CA 0.090 54.887 54.840 -0.072 0.000 0.869 268 L CB 0.484 42.513 42.059 -0.051 0.000 1.123 268 L HN 0.847 nan 8.230 nan 0.000 0.484 269 A N 3.100 125.937 122.820 0.028 0.000 2.573 269 A HA 0.136 4.457 4.320 0.001 0.000 0.250 269 A C 0.390 178.055 177.584 0.135 0.000 1.049 269 A CA 0.181 52.316 52.037 0.163 0.000 0.767 269 A CB -0.194 18.862 19.000 0.094 0.000 0.965 269 A HN 0.687 nan 8.150 nan 0.000 0.514 270 S N 5.648 121.487 115.700 0.233 0.000 2.150 270 S HA 0.355 4.826 4.470 0.001 0.000 0.171 270 S C -2.725 172.050 174.600 0.291 0.000 1.620 270 S CA -0.955 57.376 58.200 0.219 0.000 1.190 270 S CB 0.558 63.871 63.200 0.189 0.000 1.102 270 S HN 0.700 nan 8.310 nan 0.000 0.464 271 P HA 0.137 nan 4.420 nan 0.000 0.263 271 P C -0.229 177.287 177.300 0.360 0.000 1.195 271 P CA -0.025 63.287 63.100 0.352 0.000 0.762 271 P CB 0.595 32.493 31.700 0.330 0.000 0.799 272 R N 0.892 121.491 120.500 0.164 0.000 2.572 272 R HA 0.226 4.567 4.340 0.001 0.000 0.370 272 R C 0.252 176.516 176.300 -0.059 0.000 1.005 272 R CA -0.121 56.078 56.100 0.166 0.000 1.146 272 R CB 0.539 30.903 30.300 0.106 0.000 1.390 272 R HN 0.606 nan 8.270 nan 0.000 0.553 273 S N -1.938 113.524 115.700 -0.397 0.000 2.596 273 S HA 0.552 5.023 4.470 0.001 0.000 0.270 273 S C 0.598 174.650 174.600 -0.913 0.000 1.155 273 S CA -0.480 57.386 58.200 -0.556 0.000 0.827 273 S CB 1.717 64.795 63.200 -0.203 0.000 1.130 273 S HN -0.017 nan 8.310 nan 0.000 0.467 274 A N 1.026 123.452 122.820 -0.657 0.000 1.972 274 A HA 0.257 4.578 4.320 0.001 0.000 0.219 274 A C 2.222 179.689 177.584 -0.196 0.000 1.169 274 A CA 2.009 53.827 52.037 -0.365 0.000 0.635 274 A CB -1.534 17.418 19.000 -0.080 0.000 0.810 274 A HN 1.463 nan 8.150 nan 0.000 0.446 275 A N -0.406 122.327 122.820 -0.145 0.000 1.841 275 A HA -0.162 4.159 4.320 0.001 0.000 0.214 275 A C 1.957 179.532 177.584 -0.014 0.000 1.195 275 A CA 1.685 53.688 52.037 -0.057 0.000 0.611 275 A CB -0.670 18.308 19.000 -0.037 0.000 0.835 275 A HN 0.568 nan 8.150 nan 0.000 0.443 276 E N -0.607 119.588 120.200 -0.009 0.000 2.130 276 E HA -0.255 4.095 4.350 0.001 0.000 0.196 276 E C 1.927 178.612 176.600 0.142 0.000 0.998 276 E CA 1.448 57.943 56.400 0.158 0.000 0.806 276 E CB -0.191 29.594 29.700 0.142 0.000 0.738 276 E HN 0.747 nan 8.360 nan 0.000 0.459 277 N N -0.566 118.113 118.700 -0.034 0.000 2.171 277 N HA -0.125 4.616 4.740 0.001 0.000 0.184 277 N C 1.679 177.177 175.510 -0.019 0.000 1.021 277 N CA 1.171 54.214 53.050 -0.011 0.000 0.854 277 N CB -0.045 38.435 38.487 -0.011 0.000 0.994 277 N HN 0.145 nan 8.380 nan 0.000 0.426 278 A N 0.519 123.328 122.820 -0.017 0.000 1.902 278 A HA -0.032 4.289 4.320 0.001 0.000 0.217 278 A C 2.302 179.886 177.584 0.000 0.000 1.181 278 A CA 1.777 53.812 52.037 -0.003 0.000 0.623 278 A CB -1.162 17.838 19.000 -0.001 0.000 0.818 278 A HN 0.469 nan 8.150 nan 0.000 0.443 279 A N -0.444 122.393 122.820 0.029 0.000 1.877 279 A HA -0.045 4.276 4.320 0.001 0.000 0.216 279 A C 2.117 179.686 177.584 -0.024 0.000 1.186 279 A CA 1.779 53.858 52.037 0.071 0.000 0.620 279 A CB -0.667 18.461 19.000 0.212 0.000 0.822 279 A HN 0.729 nan 8.150 nan 0.000 0.443 280 L N 0.086 121.162 121.223 -0.245 0.000 2.083 280 L HA -0.194 4.147 4.340 0.001 0.000 0.209 280 L C 2.436 179.165 176.870 -0.234 0.000 1.083 280 L CA 2.611 57.132 54.840 -0.532 0.000 0.752 280 L CB -0.985 40.511 42.059 -0.938 0.000 0.899 280 L HN 0.634 nan 8.230 nan 0.000 0.433 281 Q N -0.991 118.735 119.800 -0.124 0.000 2.135 281 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 281 Q C 2.138 178.118 176.000 -0.033 0.000 0.981 281 Q CA 1.931 57.705 55.803 -0.049 0.000 0.856 281 Q CB -0.083 28.653 28.738 -0.004 0.000 0.902 281 Q HN 0.688 nan 8.270 nan 0.000 0.425 282 Q N 0.098 119.883 119.800 -0.026 0.000 2.045 282 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 282 Q C 2.284 178.279 176.000 -0.009 0.000 0.991 282 Q CA 1.674 57.475 55.803 -0.003 0.000 0.851 282 Q CB -0.156 28.592 28.738 0.017 0.000 0.911 282 Q HN 0.445 nan 8.270 nan 0.000 0.418 283 L N -0.119 121.088 121.223 -0.027 0.000 1.994 283 L HA -0.211 4.130 4.340 0.001 0.000 0.208 283 L C 2.416 179.264 176.870 -0.037 0.000 1.071 283 L CA 0.936 55.759 54.840 -0.029 0.000 0.745 283 L CB -0.508 41.527 42.059 -0.041 0.000 0.892 283 L HN 0.125 nan 8.230 nan 0.000 0.431 284 V N -0.768 119.114 119.914 -0.052 0.000 2.332 284 V HA -0.284 3.837 4.120 0.001 0.000 0.248 284 V C 2.414 178.501 176.094 -0.012 0.000 1.055 284 V CA 1.671 63.948 62.300 -0.039 0.000 1.038 284 V CB -0.497 31.302 31.823 -0.040 0.000 0.651 284 V HN 0.221 nan 8.190 nan 0.000 0.450 285 V N 0.259 120.171 119.914 -0.004 0.000 2.343 285 V HA -0.267 3.854 4.120 0.001 0.000 0.247 285 V C 2.717 178.813 176.094 0.003 0.000 1.051 285 V CA 2.094 64.398 62.300 0.006 0.000 1.036 285 V CB -1.138 30.691 31.823 0.010 0.000 0.654 285 V HN 0.570 nan 8.190 nan 0.000 0.451 286 A N -0.177 122.643 122.820 -0.000 0.000 1.902 286 A HA -0.173 4.147 4.320 0.001 0.000 0.217 286 A C 2.191 179.771 177.584 -0.007 0.000 1.181 286 A CA 1.590 53.627 52.037 0.000 0.000 0.623 286 A CB -0.327 18.674 19.000 0.002 0.000 0.818 286 A HN 0.441 nan 8.150 nan 0.000 0.443 287 K N -1.101 119.291 120.400 -0.014 0.000 2.365 287 K HA 0.000 4.321 4.320 0.001 0.000 0.197 287 K C 0.320 176.916 176.600 -0.007 0.000 1.042 287 K CA 0.558 56.836 56.287 -0.016 0.000 0.987 287 K CB -0.524 31.960 32.500 -0.027 0.000 0.779 287 K HN 0.490 nan 8.250 nan 0.000 0.484 288 N N 1.970 120.668 118.700 -0.004 0.000 2.746 288 N HA -0.148 4.592 4.740 0.001 0.000 0.250 288 N C -1.547 173.964 175.510 0.002 0.000 1.055 288 N CA 0.548 53.599 53.050 0.001 0.000 0.699 288 N CB -0.707 37.781 38.487 0.002 0.000 0.919 288 N HN 0.192 nan 8.380 nan 0.000 0.548 289 E N -0.685 119.514 120.200 -0.001 0.000 2.307 289 E HA 0.466 4.816 4.350 0.001 0.000 0.280 289 E C -0.497 176.096 176.600 -0.012 0.000 0.900 289 E CA -0.499 55.898 56.400 -0.006 0.000 0.790 289 E CB 1.230 30.921 29.700 -0.016 0.000 1.261 289 E HN 0.374 nan 8.360 nan 0.000 0.405 290 A N 2.055 124.883 122.820 0.012 0.000 2.511 290 A HA 0.522 4.843 4.320 0.001 0.000 0.242 290 A C 0.076 177.581 177.584 -0.132 0.000 1.069 290 A CA 0.414 52.451 52.037 0.000 0.000 0.763 290 A CB 0.292 19.365 19.000 0.121 0.000 1.001 290 A HN 0.590 nan 8.150 nan 0.000 0.498 291 A N 1.787 124.500 122.820 -0.177 0.000 2.356 291 A HA 0.741 5.062 4.320 0.001 0.000 0.323 291 A C -0.566 176.882 177.584 -0.227 0.000 1.119 291 A CA -0.598 51.324 52.037 -0.193 0.000 0.790 291 A CB 0.433 19.353 19.000 -0.132 0.000 1.273 291 A HN 0.651 nan 8.150 nan 0.000 0.452 292 F N 0.770 120.668 119.950 -0.086 0.000 2.471 292 F HA 0.387 4.916 4.527 0.004 0.000 0.353 292 F C 0.562 176.282 175.800 -0.133 0.000 1.113 292 F CA 0.307 58.267 58.000 -0.067 0.000 1.262 292 F CB 0.490 39.523 39.000 0.054 0.000 1.146 292 F HN 0.342 nan 8.300 nan 0.000 0.578 293 L N 1.704 122.967 121.223 0.066 0.000 2.331 293 L HA 0.340 4.681 4.340 0.001 0.000 0.268 293 L C 1.217 178.134 176.870 0.078 0.000 1.015 293 L CA -0.541 54.246 54.840 -0.089 0.000 0.807 293 L CB 1.553 43.343 42.059 -0.449 0.000 1.293 293 L HN 0.669 nan 8.230 nan 0.000 0.451 294 S N -0.496 115.248 115.700 0.073 0.000 2.489 294 S HA 0.054 4.525 4.470 0.001 0.000 0.228 294 S C 0.589 175.326 174.600 0.228 0.000 0.995 294 S CA 0.190 58.495 58.200 0.175 0.000 0.934 294 S CB -0.206 63.082 63.200 0.147 0.000 0.771 294 S HN 0.434 nan 8.310 nan 0.000 0.522 295 M N 2.953 122.616 119.600 0.105 0.000 2.211 295 M HA 0.458 4.939 4.480 0.001 0.000 0.356 295 M C 0.295 176.689 176.300 0.156 0.000 1.216 295 M CA 0.214 55.565 55.300 0.085 0.000 1.134 295 M CB 1.377 33.953 32.600 -0.041 0.000 1.564 295 M HN 0.369 nan 8.290 nan 0.000 0.463 296 T N -2.329 112.301 114.554 0.127 0.000 2.883 296 T HA 0.655 5.005 4.350 0.001 0.000 0.296 296 T C -0.875 173.695 174.700 -0.217 0.000 1.117 296 T CA -0.957 61.147 62.100 0.007 0.000 1.006 296 T CB 1.661 70.398 68.868 -0.219 0.000 1.191 296 T HN 0.745 nan 8.240 nan 0.000 0.508 297 D N 0.245 120.288 120.400 -0.595 0.000 2.980 297 D HA 0.257 4.898 4.640 0.001 0.000 0.333 297 D C 0.660 176.729 176.300 -0.386 0.000 1.356 297 D CA -0.516 53.083 54.000 -0.669 0.000 0.847 297 D CB 0.329 40.366 40.800 -1.272 0.000 1.122 297 D HN 0.338 nan 8.370 nan 0.000 0.475 298 S N 0.276 115.825 115.700 -0.251 0.000 2.387 298 S HA -0.092 4.378 4.470 0.001 0.000 0.226 298 S C 1.646 176.171 174.600 -0.124 0.000 1.026 298 S CA 0.510 58.610 58.200 -0.167 0.000 0.972 298 S CB 0.228 63.351 63.200 -0.127 0.000 0.814 298 S HN 0.355 nan 8.310 nan 0.000 0.477 299 K N 0.588 120.920 120.400 -0.112 0.000 1.969 299 K HA -0.053 4.268 4.320 0.001 0.000 0.216 299 K C -0.124 176.423 176.600 -0.089 0.000 1.048 299 K CA 1.116 57.357 56.287 -0.078 0.000 0.948 299 K CB -0.171 32.295 32.500 -0.057 0.000 0.726 299 K HN 0.212 nan 8.250 nan 0.000 0.442 300 T N 1.567 116.053 114.554 -0.114 0.000 2.815 300 T HA 0.105 4.455 4.350 0.001 0.000 0.289 300 T C -1.187 173.414 174.700 -0.165 0.000 1.000 300 T CA -0.594 61.440 62.100 -0.110 0.000 0.958 300 T CB 1.677 70.497 68.868 -0.080 0.000 0.944 300 T HN 0.140 nan 8.240 nan 0.000 0.442 301 E N 1.994 122.105 120.200 -0.149 0.000 2.529 301 E HA 0.324 4.674 4.350 0.001 0.000 0.259 301 E C 1.350 177.849 176.600 -0.168 0.000 0.966 301 E CA 1.489 57.784 56.400 -0.174 0.000 0.937 301 E CB -0.230 29.402 29.700 -0.114 0.000 0.923 301 E HN 0.909 nan 8.360 nan 0.000 0.468 302 G N 4.205 112.870 108.800 -0.224 0.000 2.179 302 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 302 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 302 G C -0.154 174.684 174.900 -0.103 0.000 0.977 302 G CA 0.439 45.464 45.100 -0.125 0.000 0.641 302 G HN 0.480 nan 8.290 nan 0.000 0.533 303 K N 0.206 120.465 120.400 -0.234 0.000 2.575 303 K HA 0.493 4.814 4.320 0.001 0.000 0.236 303 K C -0.849 175.629 176.600 -0.204 0.000 0.976 303 K CA -0.637 55.578 56.287 -0.121 0.000 0.985 303 K CB 0.829 33.277 32.500 -0.086 0.000 1.198 303 K HN 0.085 nan 8.250 nan 0.000 0.464 304 F N 1.709 121.665 119.950 0.011 0.000 2.427 304 F HA 0.205 4.733 4.527 0.001 0.000 0.352 304 F C 1.267 177.025 175.800 -0.071 0.000 1.100 304 F CA 0.100 58.104 58.000 0.007 0.000 1.191 304 F CB 1.302 40.378 39.000 0.126 0.000 1.128 304 F HN 0.384 nan 8.300 nan 0.000 0.533 305 T N -0.378 114.191 114.554 0.025 0.000 2.883 305 T HA 0.577 4.928 4.350 0.001 0.000 0.296 305 T C -0.877 173.749 174.700 -0.124 0.000 1.117 305 T CA -0.921 61.129 62.100 -0.083 0.000 1.006 305 T CB 1.085 69.954 68.868 0.001 0.000 1.191 305 T HN 0.250 nan 8.240 nan 0.000 0.508 306 Y N 0.707 121.076 120.300 0.115 0.000 2.289 306 Y HA 0.363 4.913 4.550 0.000 0.000 0.332 306 Y C -1.360 174.587 175.900 0.078 0.000 1.324 306 Y CA -2.035 56.121 58.100 0.095 0.000 1.478 306 Y CB -0.100 38.409 38.460 0.081 0.000 1.378 306 Y HN 0.426 nan 8.280 nan 0.000 0.558 307 P HA -0.134 nan 4.420 nan 0.000 0.226 307 P C 0.901 178.273 177.300 0.121 0.000 1.146 307 P CA 1.834 65.022 63.100 0.147 0.000 0.773 307 P CB -0.175 31.587 31.700 0.103 0.000 0.772 308 T N -5.723 108.923 114.554 0.154 0.000 3.169 308 T HA 0.310 4.660 4.350 0.001 0.000 0.250 308 T C 1.602 176.371 174.700 0.115 0.000 1.111 308 T CA 0.353 62.521 62.100 0.113 0.000 1.010 308 T CB -0.953 67.974 68.868 0.098 0.000 0.984 308 T HN 0.209 nan 8.240 nan 0.000 0.537 309 G N 1.413 110.286 108.800 0.123 0.000 2.196 309 G HA2 -0.328 3.633 3.960 0.001 0.000 0.268 309 G HA3 -0.328 3.633 3.960 0.001 0.000 0.268 309 G C -0.095 174.871 174.900 0.110 0.000 0.975 309 G CA 0.515 45.669 45.100 0.090 0.000 0.648 309 G HN 0.884 nan 8.290 nan 0.000 0.538 310 E N 0.694 121.004 120.200 0.184 0.000 2.390 310 E HA 0.491 4.842 4.350 0.001 0.000 0.261 310 E C 0.148 176.879 176.600 0.219 0.000 1.076 310 E CA 0.030 56.566 56.400 0.227 0.000 0.905 310 E CB 0.416 30.296 29.700 0.300 0.000 0.984 310 E HN 0.228 nan 8.360 nan 0.000 0.427 311 S N 2.872 118.679 115.700 0.178 0.000 2.578 311 S HA 0.304 4.774 4.470 0.001 0.000 0.283 311 S C 0.194 174.889 174.600 0.159 0.000 1.195 311 S CA -0.800 57.465 58.200 0.108 0.000 1.050 311 S CB 0.734 63.992 63.200 0.097 0.000 1.012 311 S HN 0.431 nan 8.310 nan 0.000 0.511 312 L N 2.185 123.436 121.223 0.046 0.000 2.529 312 L HA 0.022 4.363 4.340 0.001 0.000 0.287 312 L C 1.351 178.380 176.870 0.263 0.000 1.241 312 L CA -0.095 54.816 54.840 0.118 0.000 0.857 312 L CB 0.111 42.234 42.059 0.107 0.000 1.113 312 L HN 0.713 nan 8.230 nan 0.000 0.504 313 V N 0.066 120.206 119.914 0.376 0.000 3.604 313 V HA 0.244 4.364 4.120 0.001 0.000 0.277 313 V C -0.236 176.034 176.094 0.294 0.000 1.399 313 V CA -0.150 62.319 62.300 0.282 0.000 1.034 313 V CB -0.078 31.898 31.823 0.254 0.000 0.824 313 V HN 0.689 nan 8.190 nan 0.000 0.439 314 Y N 1.125 121.533 120.300 0.180 0.000 2.519 314 Y HA 0.716 5.266 4.550 0.001 0.000 0.336 314 Y C -0.765 175.119 175.900 -0.027 0.000 1.089 314 Y CA 0.055 58.192 58.100 0.062 0.000 1.025 314 Y CB 2.000 40.496 38.460 0.060 0.000 1.318 314 Y HN 0.265 nan 8.280 nan 0.000 0.452 315 S N 3.442 118.460 115.700 -1.136 0.000 2.564 315 S HA 0.508 4.979 4.470 0.001 0.000 0.274 315 S C -1.557 171.882 174.600 -1.935 0.000 1.124 315 S CA -0.890 56.423 58.200 -1.478 0.000 0.869 315 S CB 1.896 64.750 63.200 -0.576 0.000 1.105 315 S HN 0.695 nan 8.310 nan 0.000 0.472 316 N N 0.619 117.916 118.700 -2.338 0.000 2.646 316 N HA 0.318 5.059 4.740 0.001 0.000 0.303 316 N C -1.698 173.237 175.510 -0.958 0.000 1.921 316 N CA -0.535 51.662 53.050 -1.422 0.000 0.872 316 N CB 0.054 37.851 38.487 -1.149 0.000 1.327 316 N HN 0.722 nan 8.380 nan 0.000 0.492 317 W N 1.610 122.619 121.300 -0.485 0.000 2.193 317 W HA 0.399 5.059 4.660 0.000 0.000 0.338 317 W C 1.180 177.648 176.519 -0.085 0.000 1.310 317 W CA -0.588 56.660 57.345 -0.160 0.000 1.243 317 W CB 0.507 29.896 29.460 -0.119 0.000 1.165 317 W HN 0.203 nan 8.180 nan 0.000 0.566 318 A N 4.685 127.694 122.820 0.314 0.000 2.448 318 A HA 0.279 4.600 4.320 0.001 0.000 0.239 318 A C -2.175 175.517 177.584 0.181 0.000 1.080 318 A CA -1.135 51.048 52.037 0.242 0.000 0.779 318 A CB -0.619 18.585 19.000 0.338 0.000 1.026 318 A HN 0.399 nan 8.150 nan 0.000 0.499 319 P HA 0.279 nan 4.420 nan 0.000 0.267 319 P C 0.869 178.199 177.300 0.050 0.000 1.205 319 P CA 1.695 64.833 63.100 0.063 0.000 0.765 319 P CB 0.594 32.319 31.700 0.042 0.000 0.828 320 G N 1.135 109.942 108.800 0.012 0.000 2.148 320 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 320 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 320 G C 0.017 174.894 174.900 -0.038 0.000 0.981 320 G CA -0.183 44.908 45.100 -0.016 0.000 0.670 320 G HN 0.517 nan 8.290 nan 0.000 0.528 321 E N 0.754 120.934 120.200 -0.035 0.000 2.202 321 E HA 0.503 4.854 4.350 0.001 0.000 0.272 321 E C -2.262 173.997 176.600 -0.567 0.000 0.951 321 E CA -1.835 54.492 56.400 -0.121 0.000 0.813 321 E CB 2.249 32.054 29.700 0.174 0.000 1.151 321 E HN 0.262 nan 8.360 nan 0.000 0.398 322 P HA 0.196 nan 4.420 nan 0.000 0.281 322 P C -0.178 176.974 177.300 -0.248 0.000 1.249 322 P CA -0.327 62.418 63.100 -0.591 0.000 0.810 322 P CB 0.900 32.114 31.700 -0.810 0.000 1.008 323 N N -0.301 118.339 118.700 -0.099 0.000 2.159 323 N HA 0.013 4.754 4.740 0.001 0.000 0.217 323 N C -0.062 175.440 175.510 -0.013 0.000 1.223 323 N CA -0.130 52.890 53.050 -0.050 0.000 0.896 323 N CB -0.642 37.831 38.487 -0.025 0.000 1.064 323 N HN 0.264 nan 8.380 nan 0.000 0.518 324 D N 0.642 121.051 120.400 0.015 0.000 2.697 324 D HA -0.204 4.437 4.640 0.001 0.000 0.238 324 D C -1.289 175.023 176.300 0.019 0.000 1.152 324 D CA 0.571 54.587 54.000 0.027 0.000 0.666 324 D CB -1.551 39.252 40.800 0.005 0.000 1.037 324 D HN 0.360 nan 8.370 nan 0.000 0.423 325 D N -0.021 120.397 120.400 0.030 0.000 2.531 325 D HA 0.403 5.044 4.640 0.001 0.000 0.239 325 D C 1.716 178.029 176.300 0.022 0.000 1.144 325 D CA 1.927 55.943 54.000 0.026 0.000 0.869 325 D CB 0.176 40.999 40.800 0.038 0.000 1.160 325 D HN 0.518 nan 8.370 nan 0.000 0.484 326 G N 2.702 111.510 108.800 0.014 0.000 2.203 326 G HA2 -0.207 3.754 3.960 0.001 0.000 0.263 326 G HA3 -0.207 3.754 3.960 0.001 0.000 0.263 326 G C 0.972 175.875 174.900 0.006 0.000 1.012 326 G CA 0.507 45.613 45.100 0.010 0.000 0.749 326 G HN 1.346 nan 8.290 nan 0.000 0.512 327 G N -1.602 107.199 108.800 0.002 0.000 2.356 327 G HA2 0.021 3.982 3.960 0.001 0.000 0.296 327 G HA3 0.021 3.982 3.960 0.001 0.000 0.296 327 G C 0.555 175.451 174.900 -0.006 0.000 1.022 327 G CA 0.859 45.955 45.100 -0.006 0.000 0.961 327 G HN 1.722 nan 8.290 nan 0.000 0.510 328 S N -0.920 114.783 115.700 0.005 0.000 3.101 328 S HA 0.198 4.668 4.470 0.001 0.000 0.252 328 S C 0.089 174.700 174.600 0.019 0.000 0.920 328 S CA -0.434 57.770 58.200 0.006 0.000 1.158 328 S CB 0.649 63.856 63.200 0.013 0.000 1.125 328 S HN 0.527 nan 8.310 nan 0.000 0.608 329 E N 1.657 121.875 120.200 0.030 0.000 2.546 329 E HA 0.225 4.575 4.350 0.001 0.000 0.227 329 E C -0.810 175.842 176.600 0.087 0.000 1.009 329 E CA -0.145 56.294 56.400 0.066 0.000 0.813 329 E CB 0.630 30.383 29.700 0.088 0.000 1.269 329 E HN 0.068 nan 8.360 nan 0.000 0.432 330 D N 0.454 120.869 120.400 0.024 0.000 2.349 330 D HA 0.046 4.687 4.640 0.001 0.000 0.214 330 D C 0.181 176.506 176.300 0.042 0.000 1.063 330 D CA 0.177 54.157 54.000 -0.034 0.000 0.847 330 D CB 0.317 41.026 40.800 -0.151 0.000 0.933 330 D HN 0.246 nan 8.370 nan 0.000 0.513 331 c N 0.002 118.637 118.600 0.058 0.000 2.407 331 c HA 0.674 5.245 4.570 0.001 0.000 0.366 331 c C 0.140 174.343 174.090 0.188 0.000 1.213 331 c CA -0.702 55.633 56.329 0.012 0.000 2.011 331 c CB 1.955 44.400 42.510 -0.109 0.000 2.306 331 c HN -0.076 nan 8.230 nan 0.000 0.527 332 V N 1.909 121.898 119.914 0.124 0.000 2.540 332 V HA 0.510 4.631 4.120 0.001 0.000 0.302 332 V C -0.241 175.815 176.094 -0.065 0.000 1.035 332 V CA -0.385 61.889 62.300 -0.042 0.000 0.873 332 V CB 1.485 33.116 31.823 -0.319 0.000 0.992 332 V HN 0.991 nan 8.190 nan 0.000 0.428 333 E N 4.852 124.904 120.200 -0.247 0.000 2.339 333 E HA 0.761 5.112 4.350 0.001 0.000 0.262 333 E C -1.313 174.934 176.600 -0.588 0.000 0.934 333 E CA -0.931 55.241 56.400 -0.381 0.000 0.802 333 E CB 3.262 32.721 29.700 -0.403 0.000 1.275 333 E HN 0.600 nan 8.360 nan 0.000 0.427 334 I N 2.037 122.303 120.570 -0.507 0.000 2.466 334 I HA 0.354 4.525 4.170 0.001 0.000 0.289 334 I C -1.253 174.717 176.117 -0.244 0.000 1.026 334 I CA -0.953 60.097 61.300 -0.417 0.000 1.078 334 I CB 0.665 38.483 38.000 -0.303 0.000 1.249 334 I HN 0.493 nan 8.210 nan 0.000 0.429 335 F N 3.600 123.557 119.950 0.011 0.000 2.373 335 F HA 0.202 4.730 4.527 0.002 0.000 0.302 335 F C 2.127 177.923 175.800 -0.007 0.000 1.247 335 F CA -0.380 57.618 58.000 -0.004 0.000 1.169 335 F CB 0.281 39.292 39.000 0.019 0.000 1.309 335 F HN 0.550 nan 8.300 nan 0.000 0.537 336 T N -2.473 112.215 114.554 0.223 0.000 3.160 336 T HA -0.068 4.283 4.350 0.001 0.000 0.257 336 T C 0.771 175.525 174.700 0.090 0.000 1.147 336 T CA 0.744 62.904 62.100 0.101 0.000 1.064 336 T CB -0.791 68.110 68.868 0.054 0.000 0.949 336 T HN 0.579 nan 8.240 nan 0.000 0.526 337 N N 0.443 119.227 118.700 0.139 0.000 2.184 337 N HA 0.242 4.983 4.740 0.001 0.000 0.206 337 N C 1.481 177.057 175.510 0.109 0.000 1.151 337 N CA 0.461 53.573 53.050 0.104 0.000 0.878 337 N CB 0.051 38.594 38.487 0.092 0.000 1.014 337 N HN 0.519 nan 8.380 nan 0.000 0.512 338 G N 0.224 109.104 108.800 0.134 0.000 2.195 338 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 338 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 338 G C -0.156 174.836 174.900 0.153 0.000 0.984 338 G CA 0.049 45.221 45.100 0.119 0.000 0.633 338 G HN 0.323 nan 8.290 nan 0.000 0.525 339 K N -0.156 120.356 120.400 0.187 0.000 2.202 339 K HA 0.433 4.754 4.320 0.001 0.000 0.264 339 K C -0.010 176.699 176.600 0.182 0.000 1.010 339 K CA -0.452 55.934 56.287 0.165 0.000 0.940 339 K CB 0.574 33.233 32.500 0.265 0.000 0.983 339 K HN 0.209 nan 8.250 nan 0.000 0.475 340 W N 0.701 121.843 121.300 -0.263 0.000 2.516 340 W HA 0.351 5.013 4.660 0.003 0.000 0.343 340 W C 0.401 176.812 176.519 -0.180 0.000 1.094 340 W CA -0.610 56.445 57.345 -0.482 0.000 1.250 340 W CB 0.307 29.189 29.460 -0.963 0.000 1.308 340 W HN 0.517 nan 8.180 nan 0.000 0.588 341 N N 1.427 120.118 118.700 -0.015 0.000 2.406 341 N HA 0.114 4.855 4.740 0.001 0.000 0.283 341 N C -1.872 173.768 175.510 0.216 0.000 1.074 341 N CA -0.503 52.660 53.050 0.188 0.000 0.916 341 N CB 1.266 39.760 38.487 0.012 0.000 1.639 341 N HN 0.337 nan 8.380 nan 0.000 0.485 342 D N 1.981 122.559 120.400 0.297 0.000 2.295 342 D HA 0.365 5.006 4.640 0.001 0.000 0.248 342 D C 0.204 176.600 176.300 0.160 0.000 1.154 342 D CA -0.296 53.837 54.000 0.221 0.000 0.857 342 D CB 0.896 41.833 40.800 0.227 0.000 1.117 342 D HN 0.260 nan 8.370 nan 0.000 0.468 343 V N -0.935 119.069 119.914 0.151 0.000 3.158 343 V HA 0.868 4.989 4.120 0.001 0.000 0.315 343 V C 0.389 176.569 176.094 0.143 0.000 1.148 343 V CA -1.491 60.889 62.300 0.134 0.000 1.042 343 V CB 0.918 32.806 31.823 0.109 0.000 1.101 343 V HN 0.748 nan 8.190 nan 0.000 0.448 344 A N -0.633 122.264 122.820 0.128 0.000 2.488 344 A HA 0.246 4.567 4.320 0.001 0.000 0.249 344 A C 1.154 178.846 177.584 0.179 0.000 1.083 344 A CA 0.286 52.392 52.037 0.116 0.000 0.768 344 A CB -0.270 18.788 19.000 0.097 0.000 1.017 344 A HN 1.068 nan 8.150 nan 0.000 0.496 345 c N 2.286 120.944 118.600 0.096 0.000 2.437 345 c HA 0.003 4.574 4.570 0.001 0.000 0.283 345 c C 2.530 176.722 174.090 0.171 0.000 1.424 345 c CA 1.017 57.384 56.329 0.063 0.000 1.782 345 c CB -1.322 41.112 42.510 -0.127 0.000 1.833 345 c HN 0.999 nan 8.230 nan 0.000 0.532 346 G N -0.062 108.829 108.800 0.152 0.000 2.650 346 G HA2 -0.018 3.943 3.960 0.001 0.000 0.214 346 G HA3 -0.018 3.943 3.960 0.001 0.000 0.214 346 G C 0.572 175.588 174.900 0.193 0.000 1.136 346 G CA 0.262 45.450 45.100 0.146 0.000 0.789 346 G HN 0.438 nan 8.290 nan 0.000 0.536 347 E N 0.687 121.036 120.200 0.249 0.000 2.366 347 E HA 0.289 4.640 4.350 0.001 0.000 0.266 347 E C -0.435 176.342 176.600 0.295 0.000 1.051 347 E CA -0.029 56.500 56.400 0.216 0.000 0.884 347 E CB 1.045 30.835 29.700 0.149 0.000 1.006 347 E HN 0.077 nan 8.360 nan 0.000 0.417 348 K N 2.959 123.459 120.400 0.166 0.000 2.253 348 K HA 0.354 4.674 4.320 0.001 0.000 0.277 348 K C 0.112 176.720 176.600 0.013 0.000 1.053 348 K CA -0.492 55.897 56.287 0.171 0.000 0.892 348 K CB 1.059 33.641 32.500 0.137 0.000 1.102 348 K HN 0.101 nan 8.250 nan 0.000 0.469 349 R N 1.353 121.793 120.500 -0.099 0.000 2.939 349 R HA 0.408 4.749 4.340 0.001 0.000 0.254 349 R C -0.567 175.692 176.300 -0.068 0.000 1.123 349 R CA -1.485 54.458 56.100 -0.262 0.000 1.020 349 R CB 0.622 30.465 30.300 -0.762 0.000 1.206 349 R HN 0.454 nan 8.270 nan 0.000 0.491 350 L N 1.141 122.314 121.223 -0.083 0.000 2.559 350 L HA 0.018 4.359 4.340 0.001 0.000 0.282 350 L C -0.614 176.245 176.870 -0.019 0.000 1.232 350 L CA 0.440 55.254 54.840 -0.043 0.000 0.885 350 L CB 0.488 42.506 42.059 -0.068 0.000 1.131 350 L HN 0.257 nan 8.230 nan 0.000 0.498 351 V N 6.222 126.089 119.914 -0.079 0.000 2.385 351 V HA 0.430 4.550 4.120 0.001 0.000 0.269 351 V C -0.161 175.856 176.094 -0.129 0.000 1.043 351 V CA -0.480 61.764 62.300 -0.094 0.000 0.906 351 V CB 1.105 32.804 31.823 -0.207 0.000 0.995 351 V HN 0.551 nan 8.190 nan 0.000 0.467 352 V N 4.462 124.341 119.914 -0.059 0.000 2.524 352 V HA 0.355 4.476 4.120 0.001 0.000 0.297 352 V C -0.264 175.813 176.094 -0.030 0.000 1.035 352 V CA -0.452 61.825 62.300 -0.039 0.000 0.867 352 V CB 1.795 33.590 31.823 -0.046 0.000 1.004 352 V HN 0.951 nan 8.190 nan 0.000 0.426 353 c N 3.793 122.360 118.600 -0.055 0.000 2.366 353 c HA 0.655 5.226 4.570 0.001 0.000 0.345 353 c C 0.393 174.273 174.090 -0.350 0.000 1.209 353 c CA -0.714 55.452 56.329 -0.272 0.000 2.050 353 c CB 1.032 43.258 42.510 -0.474 0.000 2.359 353 c HN 1.010 nan 8.230 nan 0.000 0.527 354 E N 1.624 121.554 120.200 -0.450 0.000 2.156 354 E HA 0.647 4.998 4.350 0.001 0.000 0.279 354 E C -1.387 174.819 176.600 -0.656 0.000 0.965 354 E CA -0.183 55.969 56.400 -0.413 0.000 0.789 354 E CB 0.716 30.273 29.700 -0.238 0.000 1.098 354 E HN 0.490 nan 8.360 nan 0.000 0.397 355 F N 0.000 119.883 119.950 -0.112 0.000 2.286 355 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 355 F CA 0.000 57.952 58.000 -0.081 0.000 1.383 355 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574