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 1yq6_1_C DATA FIRST_RESID 197 DATA SEQUENCE GGVTDALSLX YSTSTGGPAS IAANALTDFD LSGALTVNSV GTGLTKSAAG DATA SEQUENCE IQLAAGKSGL YQITXTVKNN TVTTGNYLLR VKYGSSDFVV ACPASSLTAG DATA SEQUENCE GTISLLIYCN VLGVVSLDVL KFSLCNDGAA LSNYIINITA AKIN 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 197 G HA2 0.000 nan 3.960 nan 0.000 0.244 197 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 197 G C 0.000 174.890 174.900 -0.017 0.000 0.946 197 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 198 G N -0.836 107.952 108.800 -0.020 0.000 2.584 198 G HA2 0.258 4.218 3.960 -0.000 0.000 0.229 198 G HA3 0.258 4.218 3.960 -0.000 0.000 0.229 198 G C 0.114 174.995 174.900 -0.031 0.000 1.320 198 G CA 0.255 45.341 45.100 -0.023 0.000 0.891 198 G HN 1.782 nan 8.290 nan 0.000 0.573 199 V N -3.164 116.729 119.914 -0.035 0.000 3.019 199 V HA 0.876 4.996 4.120 -0.000 0.000 0.317 199 V C 1.465 177.533 176.094 -0.043 0.000 1.094 199 V CA 0.929 63.200 62.300 -0.050 0.000 1.000 199 V CB 1.293 33.079 31.823 -0.061 0.000 1.060 199 V HN 2.113 nan 8.190 nan 0.000 0.443 200 T N -1.202 113.320 114.554 -0.054 0.000 2.978 200 T HA 0.183 4.533 4.350 -0.000 0.000 0.262 200 T C 0.161 174.845 174.700 -0.027 0.000 1.063 200 T CA 1.068 63.145 62.100 -0.038 0.000 1.140 200 T CB -0.432 68.412 68.868 -0.041 0.000 0.886 200 T HN 0.826 nan 8.240 nan 0.000 0.470 201 D N 0.072 120.450 120.400 -0.037 0.000 2.857 201 D HA 0.758 5.398 4.640 -0.000 0.000 0.227 201 D C -1.155 175.147 176.300 0.003 0.000 1.192 201 D CA -0.406 53.592 54.000 -0.003 0.000 0.857 201 D CB 2.107 42.923 40.800 0.027 0.000 1.645 201 D HN 0.519 nan 8.370 nan 0.000 0.482 202 A N 1.037 123.872 122.820 0.025 0.000 2.599 202 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 202 A C -2.279 175.323 177.584 0.031 0.000 1.055 202 A CA -0.592 51.463 52.037 0.030 0.000 0.683 202 A CB 1.249 20.254 19.000 0.007 0.000 1.278 202 A HN 0.489 nan 8.150 nan 0.000 0.412 203 L N 0.715 121.957 121.223 0.031 0.000 2.493 203 L HA 0.838 5.178 4.340 -0.000 0.000 0.265 203 L C -0.668 176.198 176.870 -0.006 0.000 0.954 203 L CA 0.144 54.992 54.840 0.014 0.000 0.844 203 L CB 2.163 44.233 42.059 0.018 0.000 1.302 203 L HN 0.921 nan 8.230 nan 0.000 0.405 204 S N 4.937 120.628 115.700 -0.015 0.000 2.605 204 S HA 0.868 5.338 4.470 -0.000 0.000 0.308 204 S C -0.888 173.692 174.600 -0.034 0.000 1.113 204 S CA -0.512 57.672 58.200 -0.027 0.000 1.049 204 S CB 0.528 63.720 63.200 -0.014 0.000 1.001 204 S HN 0.612 nan 8.310 nan 0.000 0.480 208 S N 0.724 116.260 115.700 -0.273 0.000 2.688 208 S HA 0.393 4.863 4.470 -0.000 0.000 0.275 208 S C 0.526 174.789 174.600 -0.561 0.000 1.175 208 S CA -0.197 57.718 58.200 -0.475 0.000 0.818 208 S CB 1.193 64.181 63.200 -0.353 0.000 1.157 208 S HN 0.972 nan 8.310 nan 0.000 0.482 209 T N -1.042 113.114 114.554 -0.664 0.000 2.929 209 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 209 T C 1.431 175.980 174.700 -0.251 0.000 1.085 209 T CA 1.656 63.526 62.100 -0.384 0.000 1.125 209 T CB -0.699 67.977 68.868 -0.321 0.000 0.874 209 T HN 0.455 nan 8.240 nan 0.000 0.494 210 S N 1.290 116.846 115.700 -0.239 0.000 2.524 210 S HA 0.127 4.597 4.470 -0.000 0.000 0.216 210 S C 1.084 175.607 174.600 -0.129 0.000 0.987 210 S CA 0.471 58.579 58.200 -0.153 0.000 0.909 210 S CB 0.216 63.339 63.200 -0.128 0.000 0.781 210 S HN 0.864 nan 8.310 nan 0.000 0.521 211 T N -1.376 113.078 114.554 -0.167 0.000 3.514 211 T HA 0.579 4.929 4.350 -0.000 0.000 0.259 211 T C 0.903 175.535 174.700 -0.113 0.000 1.466 211 T CA 0.047 62.086 62.100 -0.102 0.000 1.562 211 T CB 0.383 69.218 68.868 -0.055 0.000 0.924 211 T HN 0.263 nan 8.240 nan 0.000 0.678 212 G N 0.547 109.280 108.800 -0.112 0.000 2.179 212 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.260 212 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.260 212 G C 0.499 175.274 174.900 -0.208 0.000 0.977 212 G CA -0.205 44.866 45.100 -0.048 0.000 0.641 212 G HN 1.187 nan 8.290 nan 0.000 0.533 213 G N 0.190 108.608 108.800 -0.636 0.000 2.502 213 G HA2 0.709 4.669 3.960 -0.000 0.000 0.305 213 G HA3 0.709 4.669 3.960 -0.000 0.000 0.305 213 G C -1.782 172.998 174.900 -0.200 0.000 1.190 213 G CA -0.676 43.953 45.100 -0.786 0.000 0.933 213 G HN 0.241 nan 8.290 nan 0.000 0.503 214 P HA 0.152 nan 4.420 nan 0.000 0.268 214 P C 0.723 178.067 177.300 0.073 0.000 1.205 214 P CA 0.149 63.279 63.100 0.050 0.000 0.771 214 P CB 1.371 33.136 31.700 0.108 0.000 0.858 215 A N 2.426 125.271 122.820 0.041 0.000 2.076 215 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 215 A C 1.160 178.789 177.584 0.076 0.000 1.160 215 A CA 1.496 53.551 52.037 0.029 0.000 0.653 215 A CB -0.430 18.578 19.000 0.012 0.000 0.801 215 A HN 0.593 nan 8.150 nan 0.000 0.455 216 S N -1.138 114.623 115.700 0.102 0.000 2.652 216 S HA 0.500 4.970 4.470 -0.000 0.000 0.273 216 S C -0.998 173.666 174.600 0.106 0.000 1.172 216 S CA -0.650 57.619 58.200 0.115 0.000 1.009 216 S CB 0.402 63.645 63.200 0.072 0.000 1.094 216 S HN 0.240 nan 8.310 nan 0.000 0.471 217 I N 4.436 125.069 120.570 0.105 0.000 2.322 217 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 217 I C 1.058 177.212 176.117 0.062 0.000 1.060 217 I CA -0.428 60.919 61.300 0.078 0.000 1.309 217 I CB 0.930 38.937 38.000 0.011 0.000 1.415 217 I HN 0.790 nan 8.210 nan 0.000 0.492 218 A N 5.591 128.446 122.820 0.059 0.000 2.555 218 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 218 A C 0.638 178.231 177.584 0.015 0.000 1.060 218 A CA -0.100 51.958 52.037 0.034 0.000 0.759 218 A CB 0.188 19.206 19.000 0.030 0.000 0.995 218 A HN 0.841 nan 8.150 nan 0.000 0.506 219 A N 1.872 124.692 122.820 0.001 0.000 2.351 219 A HA 0.446 4.766 4.320 -0.000 0.000 0.257 219 A C 0.923 178.494 177.584 -0.022 0.000 1.087 219 A CA 0.223 52.248 52.037 -0.020 0.000 0.798 219 A CB -0.266 18.720 19.000 -0.024 0.000 1.033 219 A HN 1.358 nan 8.150 nan 0.000 0.488 220 N N -1.150 117.529 118.700 -0.035 0.000 2.699 220 N HA -0.148 4.592 4.740 -0.000 0.000 0.256 220 N C -0.231 175.264 175.510 -0.024 0.000 0.993 220 N CA 0.401 53.432 53.050 -0.031 0.000 0.759 220 N CB -0.703 37.767 38.487 -0.028 0.000 0.906 220 N HN 1.330 nan 8.380 nan 0.000 0.541 221 A N 0.869 123.675 122.820 -0.024 0.000 2.605 221 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 221 A C -1.113 176.449 177.584 -0.036 0.000 1.062 221 A CA -0.582 51.440 52.037 -0.025 0.000 0.682 221 A CB 1.390 20.382 19.000 -0.014 0.000 1.278 221 A HN 0.182 nan 8.150 nan 0.000 0.410 222 L N 1.979 123.170 121.223 -0.053 0.000 2.401 222 L HA 0.446 4.786 4.340 -0.000 0.000 0.263 222 L C -0.565 176.241 176.870 -0.107 0.000 1.004 222 L CA -0.248 54.535 54.840 -0.094 0.000 0.881 222 L CB 1.869 43.868 42.059 -0.100 0.000 1.219 222 L HN 0.746 nan 8.230 nan 0.000 0.441 223 T N 0.439 114.927 114.554 -0.110 0.000 2.771 223 T HA 0.246 4.596 4.350 -0.000 0.000 0.281 223 T C -0.293 174.307 174.700 -0.166 0.000 0.982 223 T CA -0.710 61.343 62.100 -0.079 0.000 0.978 223 T CB 1.271 70.143 68.868 0.007 0.000 0.930 223 T HN 0.286 nan 8.240 nan 0.000 0.447 224 D N 2.082 122.403 120.400 -0.133 0.000 2.472 224 D HA 0.054 4.693 4.640 -0.000 0.000 0.237 224 D C 0.017 176.325 176.300 0.013 0.000 1.141 224 D CA 0.519 54.430 54.000 -0.149 0.000 0.875 224 D CB 0.462 41.222 40.800 -0.068 0.000 1.192 224 D HN 0.445 nan 8.370 nan 0.000 0.450 225 F N 0.841 120.832 119.950 0.070 0.000 2.427 225 F HA 0.028 4.555 4.527 -0.000 0.000 0.352 225 F C 1.404 177.231 175.800 0.046 0.000 1.100 225 F CA -0.881 57.159 58.000 0.067 0.000 1.191 225 F CB 0.846 39.794 39.000 -0.086 0.000 1.128 225 F HN 0.097 nan 8.300 nan 0.000 0.533 226 D N 4.860 125.457 120.400 0.329 0.000 2.325 226 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 226 D C 0.218 176.627 176.300 0.183 0.000 1.196 226 D CA 0.073 54.198 54.000 0.208 0.000 0.866 226 D CB 0.956 41.872 40.800 0.194 0.000 1.101 226 D HN 0.529 nan 8.370 nan 0.000 0.476 227 L N 3.153 124.420 121.223 0.074 0.000 2.700 227 L HA 0.007 4.347 4.340 -0.000 0.000 0.234 227 L C 2.205 179.113 176.870 0.064 0.000 1.156 227 L CA -0.106 54.728 54.840 -0.010 0.000 0.946 227 L CB -0.012 41.972 42.059 -0.124 0.000 1.216 227 L HN 0.353 nan 8.230 nan 0.000 0.493 228 S N -0.242 115.511 115.700 0.089 0.000 2.399 228 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 228 S C 1.712 176.358 174.600 0.075 0.000 1.022 228 S CA 1.182 59.424 58.200 0.071 0.000 0.983 228 S CB -0.446 62.793 63.200 0.065 0.000 0.803 228 S HN 0.425 nan 8.310 nan 0.000 0.480 229 G N 0.620 109.486 108.800 0.109 0.000 3.284 229 G HA2 0.593 4.553 3.960 -0.000 0.000 0.236 229 G HA3 0.593 4.553 3.960 -0.000 0.000 0.236 229 G C 0.258 175.223 174.900 0.109 0.000 1.158 229 G CA 0.057 45.210 45.100 0.088 0.000 0.774 229 G HN 0.772 nan 8.290 nan 0.000 0.545 230 A N 0.137 123.048 122.820 0.153 0.000 2.351 230 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 230 A C -0.177 177.453 177.584 0.076 0.000 1.087 230 A CA -0.455 51.687 52.037 0.175 0.000 0.798 230 A CB 0.725 19.817 19.000 0.153 0.000 1.033 230 A HN 0.456 nan 8.150 nan 0.000 0.488 231 L N 1.557 122.816 121.223 0.060 0.000 2.319 231 L HA 0.359 4.699 4.340 -0.000 0.000 0.280 231 L C 0.335 177.215 176.870 0.016 0.000 1.099 231 L CA 0.642 55.498 54.840 0.026 0.000 0.828 231 L CB 0.717 42.784 42.059 0.013 0.000 1.150 231 L HN 0.614 nan 8.230 nan 0.000 0.442 232 T N 5.439 119.999 114.554 0.010 0.000 2.738 232 T HA 0.167 4.517 4.350 -0.000 0.000 0.294 232 T C 1.442 176.142 174.700 0.000 0.000 0.914 232 T CA -0.362 61.739 62.100 0.003 0.000 1.052 232 T CB 0.708 69.579 68.868 0.004 0.000 0.897 232 T HN 0.514 nan 8.240 nan 0.000 0.522 233 V N 3.388 123.300 119.914 -0.003 0.000 2.535 233 V HA 0.080 4.200 4.120 -0.000 0.000 0.246 233 V C 0.978 177.070 176.094 -0.003 0.000 1.045 233 V CA 0.879 63.177 62.300 -0.003 0.000 1.058 233 V CB -0.340 31.480 31.823 -0.005 0.000 0.689 233 V HN 0.837 nan 8.190 nan 0.000 0.461 234 N N -1.122 117.576 118.700 -0.004 0.000 2.504 234 N HA 0.412 5.152 4.740 -0.000 0.000 0.268 234 N C -1.283 174.227 175.510 0.000 0.000 1.184 234 N CA -0.036 53.013 53.050 -0.002 0.000 0.875 234 N CB 2.256 40.742 38.487 -0.003 0.000 1.630 234 N HN 0.011 nan 8.380 nan 0.000 0.486 235 S N 1.775 117.476 115.700 0.002 0.000 2.548 235 S HA 0.734 5.204 4.470 -0.000 0.000 0.276 235 S C -1.946 172.657 174.600 0.006 0.000 1.129 235 S CA -0.460 57.744 58.200 0.006 0.000 0.931 235 S CB 0.912 64.116 63.200 0.007 0.000 1.068 235 S HN 0.339 nan 8.310 nan 0.000 0.480 236 V N 4.244 124.163 119.914 0.008 0.000 2.525 236 V HA 0.840 4.960 4.120 -0.000 0.000 0.299 236 V C 0.900 177.000 176.094 0.009 0.000 1.034 236 V CA 0.463 62.766 62.300 0.005 0.000 0.863 236 V CB 0.655 32.478 31.823 -0.001 0.000 0.999 236 V HN 1.591 nan 8.190 nan 0.000 0.423 237 G N 4.599 113.404 108.800 0.008 0.000 2.645 237 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.239 237 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.239 237 G C 0.421 175.332 174.900 0.018 0.000 1.331 237 G CA 0.484 45.591 45.100 0.011 0.000 0.890 237 G HN 1.637 nan 8.290 nan 0.000 0.572 238 T N -3.568 111.000 114.554 0.023 0.000 3.144 238 T HA 0.503 4.852 4.350 -0.000 0.000 0.290 238 T C 1.953 176.676 174.700 0.037 0.000 0.966 238 T CA 1.024 63.140 62.100 0.027 0.000 0.907 238 T CB 0.813 69.694 68.868 0.022 0.000 1.152 238 T HN 1.810 nan 8.240 nan 0.000 0.532 239 G N 1.599 110.427 108.800 0.047 0.000 2.511 239 G HA2 0.301 4.261 3.960 -0.000 0.000 0.217 239 G HA3 0.301 4.261 3.960 -0.000 0.000 0.217 239 G C 0.343 175.292 174.900 0.082 0.000 1.133 239 G CA 0.175 45.316 45.100 0.067 0.000 0.792 239 G HN 0.530 nan 8.290 nan 0.000 0.539 240 L N 1.747 123.018 121.223 0.079 0.000 2.343 240 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 240 L C -0.452 176.451 176.870 0.054 0.000 0.996 240 L CA -0.632 54.256 54.840 0.079 0.000 0.831 240 L CB 2.297 44.421 42.059 0.107 0.000 1.232 240 L HN 0.062 nan 8.230 nan 0.000 0.413 241 T N -0.749 113.834 114.554 0.048 0.000 2.909 241 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 241 T C -0.607 174.115 174.700 0.037 0.000 1.073 241 T CA -1.149 60.972 62.100 0.037 0.000 0.999 241 T CB 1.954 70.841 68.868 0.033 0.000 1.098 241 T HN 0.532 nan 8.240 nan 0.000 0.477 242 K N 1.189 121.605 120.400 0.026 0.000 2.258 242 K HA 0.668 4.987 4.320 -0.000 0.000 0.264 242 K C -0.040 176.580 176.600 0.035 0.000 1.007 242 K CA -0.558 55.743 56.287 0.023 0.000 0.941 242 K CB 0.703 33.207 32.500 0.007 0.000 0.966 242 K HN 0.920 nan 8.250 nan 0.000 0.480 243 S N -0.382 115.343 115.700 0.043 0.000 2.661 243 S HA 0.451 4.921 4.470 -0.000 0.000 0.268 243 S C 0.417 175.052 174.600 0.058 0.000 1.162 243 S CA -0.505 57.723 58.200 0.047 0.000 0.817 243 S CB 0.900 64.127 63.200 0.044 0.000 1.141 243 S HN 0.688 nan 8.310 nan 0.000 0.477 244 A N 0.175 123.030 122.820 0.058 0.000 2.121 244 A HA 0.420 4.740 4.320 -0.000 0.000 0.218 244 A C 1.964 179.592 177.584 0.074 0.000 1.154 244 A CA 1.665 53.744 52.037 0.070 0.000 0.679 244 A CB -1.258 17.777 19.000 0.058 0.000 0.795 244 A HN 1.498 nan 8.150 nan 0.000 0.458 245 A N -2.183 120.674 122.820 0.062 0.000 2.095 245 A HA 0.518 4.838 4.320 -0.000 0.000 0.212 245 A C 1.423 179.059 177.584 0.087 0.000 1.162 245 A CA 1.503 53.574 52.037 0.057 0.000 0.753 245 A CB -0.181 18.837 19.000 0.030 0.000 0.840 245 A HN 1.617 nan 8.150 nan 0.000 0.468 246 G N -1.049 107.818 108.800 0.112 0.000 2.350 246 G HA2 0.162 4.122 3.960 -0.000 0.000 0.085 246 G HA3 0.162 4.122 3.960 -0.000 0.000 0.085 246 G C -1.108 173.894 174.900 0.170 0.000 1.159 246 G CA -0.282 44.937 45.100 0.198 0.000 1.146 246 G HN 0.311 nan 8.290 nan 0.000 0.449 247 I N 2.336 123.054 120.570 0.247 0.000 2.382 247 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 247 I C -0.268 175.921 176.117 0.119 0.000 1.002 247 I CA -0.727 60.673 61.300 0.166 0.000 1.135 247 I CB 1.757 39.882 38.000 0.208 0.000 1.288 247 I HN 0.271 nan 8.210 nan 0.000 0.448 248 Q N 5.588 125.434 119.800 0.077 0.000 2.327 248 Q HA 0.413 4.753 4.340 -0.000 0.000 0.254 248 Q C -0.840 175.189 176.000 0.047 0.000 0.952 248 Q CA -0.609 55.229 55.803 0.059 0.000 0.884 248 Q CB 2.102 30.868 28.738 0.045 0.000 1.224 248 Q HN 0.406 nan 8.270 nan 0.000 0.422 249 L N 1.514 122.762 121.223 0.041 0.000 2.296 249 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 249 L C 0.147 177.044 176.870 0.044 0.000 1.023 249 L CA -0.239 54.614 54.840 0.022 0.000 0.812 249 L CB 1.436 43.469 42.059 -0.044 0.000 1.223 249 L HN 0.702 nan 8.230 nan 0.000 0.421 250 A N 2.781 125.632 122.820 0.053 0.000 2.366 250 A HA 0.716 5.036 4.320 -0.000 0.000 0.249 250 A C 0.430 178.043 177.584 0.048 0.000 1.084 250 A CA -0.021 52.044 52.037 0.047 0.000 0.794 250 A CB 0.174 19.202 19.000 0.045 0.000 1.034 250 A HN 0.862 nan 8.150 nan 0.000 0.491 251 A N -0.210 122.634 122.820 0.039 0.000 2.520 251 A HA 0.468 4.788 4.320 -0.000 0.000 0.235 251 A C 1.628 179.237 177.584 0.041 0.000 1.065 251 A CA 0.807 52.867 52.037 0.039 0.000 0.764 251 A CB -0.802 18.217 19.000 0.031 0.000 1.002 251 A HN 2.762 nan 8.150 nan 0.000 0.502 252 G N 0.912 109.738 108.800 0.044 0.000 2.184 252 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 252 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 252 G C 0.523 175.453 174.900 0.050 0.000 0.975 252 G CA 0.640 45.766 45.100 0.044 0.000 0.642 252 G HN 0.688 nan 8.290 nan 0.000 0.536 253 K N 1.205 121.643 120.400 0.063 0.000 2.684 253 K HA 0.335 4.655 4.320 -0.000 0.000 0.215 253 K C 0.862 177.529 176.600 0.112 0.000 1.073 253 K CA -0.003 56.339 56.287 0.093 0.000 1.197 253 K CB 0.367 32.948 32.500 0.134 0.000 0.955 253 K HN 0.352 nan 8.250 nan 0.000 0.473 254 S N 0.371 116.106 115.700 0.057 0.000 2.579 254 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 254 S C 0.806 175.386 174.600 -0.033 0.000 1.345 254 S CA 0.350 58.543 58.200 -0.011 0.000 1.031 254 S CB 1.077 64.299 63.200 0.037 0.000 0.892 254 S HN 0.645 nan 8.310 nan 0.000 0.529 255 G N 0.768 109.417 108.800 -0.252 0.000 2.350 255 G HA2 0.205 4.165 3.960 -0.000 0.000 0.276 255 G HA3 0.205 4.165 3.960 -0.000 0.000 0.276 255 G C -1.920 172.856 174.900 -0.208 0.000 1.313 255 G CA -1.115 43.888 45.100 -0.162 0.000 0.903 255 G HN 0.612 nan 8.290 nan 0.000 0.490 256 L N 0.551 121.706 121.223 -0.114 0.000 2.276 256 L HA 0.604 4.944 4.340 -0.000 0.000 0.286 256 L C -0.933 175.781 176.870 -0.261 0.000 1.061 256 L CA -0.612 54.193 54.840 -0.058 0.000 0.807 256 L CB 0.973 43.031 42.059 -0.001 0.000 1.177 256 L HN 0.486 nan 8.230 nan 0.000 0.429 257 Y N 1.531 121.751 120.300 -0.133 0.000 2.376 257 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 257 Y C -0.023 175.821 175.900 -0.094 0.000 0.965 257 Y CA -0.810 57.217 58.100 -0.121 0.000 1.078 257 Y CB 1.974 40.332 38.460 -0.170 0.000 1.193 257 Y HN 0.417 nan 8.280 nan 0.000 0.452 258 Q N 3.613 123.439 119.800 0.044 0.000 2.314 258 Q HA 0.653 4.993 4.340 -0.000 0.000 0.259 258 Q C -1.666 174.371 176.000 0.062 0.000 0.951 258 Q CA -0.089 55.726 55.803 0.021 0.000 0.909 258 Q CB 0.656 29.390 28.738 -0.008 0.000 1.236 258 Q HN 0.668 nan 8.270 nan 0.000 0.444 259 I N 2.659 123.260 120.570 0.052 0.000 2.608 259 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 259 I C -0.175 175.997 176.117 0.090 0.000 1.049 259 I CA -0.578 60.784 61.300 0.103 0.000 1.063 259 I CB 2.716 40.798 38.000 0.138 0.000 1.248 259 I HN 0.539 nan 8.210 nan 0.000 0.424 263 V N 0.657 120.571 119.914 0.001 0.000 2.932 263 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 263 V C -1.952 174.079 176.094 -0.104 0.000 1.147 263 V CA -0.691 61.609 62.300 -0.001 0.000 0.951 263 V CB 2.014 33.861 31.823 0.040 0.000 1.031 263 V HN 1.055 nan 8.190 nan 0.000 0.426 264 K N 4.381 124.763 120.400 -0.030 0.000 2.482 264 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 264 K C -1.156 175.472 176.600 0.047 0.000 0.936 264 K CA -0.410 55.845 56.287 -0.054 0.000 0.791 264 K CB 1.806 34.293 32.500 -0.022 0.000 1.213 264 K HN 0.723 nan 8.250 nan 0.000 0.428 265 N N 3.336 122.074 118.700 0.064 0.000 2.722 265 N HA 0.074 4.814 4.740 -0.000 0.000 0.242 265 N C -0.452 175.145 175.510 0.145 0.000 1.398 265 N CA -0.091 53.061 53.050 0.170 0.000 0.755 265 N CB 0.531 39.211 38.487 0.320 0.000 1.268 265 N HN 0.362 nan 8.380 nan 0.000 0.522 266 N N -0.028 118.720 118.700 0.080 0.000 2.417 266 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 266 N C 1.504 177.059 175.510 0.075 0.000 1.027 266 N CA 1.545 54.634 53.050 0.065 0.000 0.891 266 N CB 0.032 38.540 38.487 0.035 0.000 0.956 266 N HN 0.591 nan 8.380 nan 0.000 0.442 267 T N -3.092 111.512 114.554 0.084 0.000 3.081 267 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 267 T C 0.791 175.542 174.700 0.084 0.000 1.113 267 T CA -0.008 62.134 62.100 0.070 0.000 1.082 267 T CB 0.115 69.018 68.868 0.057 0.000 0.939 267 T HN -0.170 nan 8.240 nan 0.000 0.506 268 V N 3.367 123.359 119.914 0.130 0.000 2.293 268 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 268 V C 0.980 177.180 176.094 0.176 0.000 1.021 268 V CA -0.287 62.088 62.300 0.125 0.000 0.815 268 V CB 0.803 32.697 31.823 0.118 0.000 1.025 268 V HN 0.615 nan 8.190 nan 0.000 0.448 269 T N -0.523 114.100 114.554 0.114 0.000 3.174 269 T HA 0.204 4.554 4.350 -0.000 0.000 0.269 269 T C 0.516 175.270 174.700 0.090 0.000 1.017 269 T CA 0.237 62.410 62.100 0.122 0.000 0.899 269 T CB 0.102 69.020 68.868 0.082 0.000 1.077 269 T HN 0.664 nan 8.240 nan 0.000 0.552 270 T N -2.301 112.286 114.554 0.055 0.000 2.910 270 T HA 0.765 5.115 4.350 -0.000 0.000 0.287 270 T C 0.778 175.470 174.700 -0.014 0.000 1.050 270 T CA -0.184 61.931 62.100 0.024 0.000 1.011 270 T CB 1.312 70.185 68.868 0.009 0.000 1.195 270 T HN 1.090 nan 8.240 nan 0.000 0.540 271 G N 1.285 110.076 108.800 -0.014 0.000 2.601 271 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.252 271 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.252 271 G C -0.966 173.919 174.900 -0.025 0.000 1.294 271 G CA -0.340 44.736 45.100 -0.039 0.000 0.912 271 G HN 1.045 nan 8.290 nan 0.000 0.574 272 N N -0.670 117.999 118.700 -0.053 0.000 2.269 272 N HA 0.525 5.265 4.740 -0.000 0.000 0.304 272 N C -1.282 174.193 175.510 -0.058 0.000 1.072 272 N CA -0.455 52.599 53.050 0.006 0.000 0.802 272 N CB 1.588 40.091 38.487 0.026 0.000 1.348 272 N HN 0.430 nan 8.380 nan 0.000 0.484 273 Y N 1.000 121.317 120.300 0.029 0.000 2.336 273 Y HA 0.341 4.891 4.550 0.000 0.000 0.335 273 Y C 0.338 176.256 175.900 0.031 0.000 1.046 273 Y CA -0.306 57.815 58.100 0.034 0.000 1.198 273 Y CB 0.843 39.329 38.460 0.044 0.000 1.182 273 Y HN 0.184 nan 8.280 nan 0.000 0.502 274 L N 5.870 127.168 121.223 0.124 0.000 2.296 274 L HA 0.505 4.844 4.340 -0.000 0.000 0.286 274 L C -1.146 175.780 176.870 0.093 0.000 1.023 274 L CA -0.800 54.089 54.840 0.081 0.000 0.812 274 L CB 0.911 42.985 42.059 0.025 0.000 1.223 274 L HN 0.402 nan 8.230 nan 0.000 0.421 275 L N 4.103 125.379 121.223 0.088 0.000 2.362 275 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 275 L C -0.260 176.641 176.870 0.053 0.000 1.002 275 L CA -0.288 54.603 54.840 0.085 0.000 0.818 275 L CB 1.954 44.082 42.059 0.116 0.000 1.298 275 L HN 0.524 nan 8.230 nan 0.000 0.420 276 R N 1.438 121.953 120.500 0.025 0.000 2.604 276 R HA 0.861 5.201 4.340 -0.000 0.000 0.281 276 R C -2.077 174.202 176.300 -0.035 0.000 1.020 276 R CA -0.533 55.564 56.100 -0.005 0.000 0.899 276 R CB 2.218 32.482 30.300 -0.059 0.000 1.205 276 R HN 0.436 nan 8.270 nan 0.000 0.450 277 V N 3.911 123.815 119.914 -0.016 0.000 2.656 277 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 277 V C -0.692 175.367 176.094 -0.057 0.000 1.051 277 V CA -0.807 61.414 62.300 -0.131 0.000 0.893 277 V CB 2.101 33.895 31.823 -0.048 0.000 0.999 277 V HN 0.738 nan 8.190 nan 0.000 0.426 278 K N 3.116 123.406 120.400 -0.183 0.000 2.435 278 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 278 K C -1.949 174.632 176.600 -0.032 0.000 0.954 278 K CA -0.975 55.233 56.287 -0.132 0.000 0.820 278 K CB 2.961 35.352 32.500 -0.183 0.000 1.292 278 K HN 0.628 nan 8.250 nan 0.000 0.436 279 Y N 0.361 120.591 120.300 -0.117 0.000 2.287 279 Y HA 0.302 4.852 4.550 0.000 0.000 0.321 279 Y C 0.146 175.999 175.900 -0.078 0.000 1.173 279 Y CA 0.573 58.623 58.100 -0.083 0.000 1.124 279 Y CB 1.073 39.520 38.460 -0.022 0.000 1.201 279 Y HN 0.926 nan 8.280 nan 0.000 0.421 280 G N 2.884 111.290 108.800 -0.657 0.000 2.583 280 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.292 280 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.292 280 G C 1.096 175.865 174.900 -0.218 0.000 1.203 280 G CA 0.835 45.685 45.100 -0.416 0.000 0.987 280 G HN 1.500 nan 8.290 nan 0.000 0.554 281 S N -0.457 115.161 115.700 -0.137 0.000 2.527 281 S HA 0.444 4.914 4.470 -0.000 0.000 0.222 281 S C 1.078 175.592 174.600 -0.144 0.000 0.985 281 S CA 1.254 59.384 58.200 -0.117 0.000 0.921 281 S CB 0.134 63.290 63.200 -0.075 0.000 0.772 281 S HN 1.080 nan 8.310 nan 0.000 0.529 282 S N 3.202 118.807 115.700 -0.158 0.000 2.585 282 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 282 S C -0.592 173.676 174.600 -0.554 0.000 1.241 282 S CA -0.762 57.243 58.200 -0.325 0.000 1.041 282 S CB 0.928 63.986 63.200 -0.236 0.000 0.987 282 S HN 0.703 nan 8.310 nan 0.000 0.512 283 D N 0.557 120.485 120.400 -0.786 0.000 2.857 283 D HA 0.477 5.117 4.640 -0.000 0.000 0.227 283 D C -1.454 174.297 176.300 -0.916 0.000 1.192 283 D CA -0.528 53.048 54.000 -0.707 0.000 0.857 283 D CB 0.778 41.379 40.800 -0.331 0.000 1.645 283 D HN 0.331 nan 8.370 nan 0.000 0.482 284 F N 0.270 120.194 119.950 -0.043 0.000 2.540 284 F HA 0.567 5.094 4.527 0.000 0.000 0.317 284 F C 0.359 176.144 175.800 -0.026 0.000 1.104 284 F CA -1.067 56.918 58.000 -0.025 0.000 0.913 284 F CB 2.253 41.242 39.000 -0.018 0.000 1.170 284 F HN 0.350 nan 8.300 nan 0.000 0.450 285 V N 0.609 120.604 119.914 0.135 0.000 3.160 285 V HA 0.968 5.088 4.120 -0.000 0.000 0.310 285 V C -1.573 174.569 176.094 0.080 0.000 1.181 285 V CA -0.981 61.366 62.300 0.078 0.000 1.047 285 V CB 1.867 33.706 31.823 0.027 0.000 1.068 285 V HN 0.790 nan 8.190 nan 0.000 0.441 286 V N 0.569 120.523 119.914 0.067 0.000 3.167 286 V HA 0.899 5.019 4.120 -0.000 0.000 0.293 286 V C -0.689 175.444 176.094 0.065 0.000 1.379 286 V CA 0.259 62.597 62.300 0.064 0.000 1.019 286 V CB 2.144 34.008 31.823 0.068 0.000 1.115 286 V HN 2.023 nan 8.190 nan 0.000 0.442 287 A N 3.752 126.609 122.820 0.061 0.000 2.355 287 A HA 0.816 5.136 4.320 -0.000 0.000 0.317 287 A C -0.819 176.814 177.584 0.080 0.000 1.094 287 A CA -0.363 51.716 52.037 0.069 0.000 0.764 287 A CB 1.388 20.417 19.000 0.049 0.000 1.230 287 A HN 1.107 nan 8.150 nan 0.000 0.448 288 C N 3.536 122.906 119.300 0.116 0.000 2.356 288 C HA 0.500 4.960 4.460 -0.000 0.000 0.324 288 C C -2.635 172.445 174.990 0.149 0.000 1.167 288 C CA -1.230 57.859 59.018 0.117 0.000 1.420 288 C CB 0.802 28.608 27.740 0.111 0.000 2.036 288 C HN 0.686 nan 8.230 nan 0.000 0.435 289 P HA 0.172 nan 4.420 nan 0.000 0.264 289 P C -0.168 177.215 177.300 0.138 0.000 1.193 289 P CA 0.745 63.905 63.100 0.101 0.000 0.763 289 P CB 0.509 32.248 31.700 0.064 0.000 0.810 290 A N 3.327 126.250 122.820 0.170 0.000 2.302 290 A HA 0.665 4.985 4.320 -0.000 0.000 0.285 290 A C 0.283 177.941 177.584 0.123 0.000 1.105 290 A CA 0.166 52.332 52.037 0.215 0.000 0.816 290 A CB 0.255 19.429 19.000 0.290 0.000 1.067 290 A HN 0.586 nan 8.150 nan 0.000 0.489 291 S N -0.380 115.385 115.700 0.110 0.000 2.643 291 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 291 S C 0.654 175.293 174.600 0.065 0.000 1.166 291 S CA 0.297 58.540 58.200 0.071 0.000 0.815 291 S CB 0.864 64.094 63.200 0.051 0.000 1.139 291 S HN 1.106 nan 8.310 nan 0.000 0.472 292 S N -0.379 115.350 115.700 0.048 0.000 2.402 292 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 292 S C 1.478 176.097 174.600 0.031 0.000 1.021 292 S CA 1.166 59.391 58.200 0.041 0.000 0.974 292 S CB -0.870 62.349 63.200 0.032 0.000 0.800 292 S HN 0.568 nan 8.310 nan 0.000 0.484 293 L N 0.731 121.970 121.223 0.027 0.000 2.341 293 L HA 0.111 4.451 4.340 -0.000 0.000 0.214 293 L C 0.903 177.780 176.870 0.012 0.000 1.115 293 L CA 1.062 55.913 54.840 0.017 0.000 0.820 293 L CB -0.079 41.990 42.059 0.016 0.000 0.944 293 L HN 0.410 nan 8.230 nan 0.000 0.452 294 T N -2.927 111.638 114.554 0.019 0.000 3.504 294 T HA 0.511 4.861 4.350 -0.000 0.000 0.286 294 T C 0.129 174.829 174.700 0.000 0.000 1.530 294 T CA -0.449 61.652 62.100 0.002 0.000 1.652 294 T CB 0.911 69.786 68.868 0.011 0.000 0.895 294 T HN 0.071 nan 8.240 nan 0.000 0.674 295 A N 1.412 124.225 122.820 -0.011 0.000 3.077 295 A HA 0.759 5.079 4.320 -0.000 0.000 0.255 295 A C 1.146 178.567 177.584 -0.272 0.000 1.728 295 A CA 0.142 52.181 52.037 0.004 0.000 1.383 295 A CB -1.080 17.951 19.000 0.051 0.000 1.097 295 A HN 1.448 nan 8.150 nan 0.000 0.634 296 G N -1.286 107.152 108.800 -0.603 0.000 2.360 296 G HA2 0.608 4.568 3.960 -0.000 0.000 0.276 296 G HA3 0.608 4.568 3.960 -0.000 0.000 0.276 296 G C -0.323 174.178 174.900 -0.667 0.000 1.256 296 G CA 0.241 44.637 45.100 -1.173 0.000 0.890 296 G HN 1.474 nan 8.290 nan 0.000 0.486 297 G N -2.177 106.401 108.800 -0.370 0.000 2.600 297 G HA2 0.748 4.708 3.960 -0.000 0.000 0.293 297 G HA3 0.748 4.708 3.960 -0.000 0.000 0.293 297 G C -1.453 173.427 174.900 -0.034 0.000 1.408 297 G CA 0.511 45.548 45.100 -0.104 0.000 0.782 297 G HN 1.198 nan 8.290 nan 0.000 0.482 298 T N 0.035 114.598 114.554 0.015 0.000 2.956 298 T HA 0.629 4.979 4.350 -0.000 0.000 0.312 298 T C -1.242 173.488 174.700 0.051 0.000 1.151 298 T CA -0.276 61.843 62.100 0.031 0.000 1.024 298 T CB 1.744 70.622 68.868 0.017 0.000 1.140 298 T HN 0.728 nan 8.240 nan 0.000 0.473 299 I N 1.647 122.256 120.570 0.065 0.000 2.571 299 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 299 I C -1.174 174.979 176.117 0.061 0.000 1.115 299 I CA -0.174 61.166 61.300 0.068 0.000 1.045 299 I CB 1.477 39.532 38.000 0.091 0.000 1.238 299 I HN 0.577 nan 8.210 nan 0.000 0.424 300 S N 7.307 123.027 115.700 0.033 0.000 2.526 300 S HA 0.816 5.286 4.470 -0.000 0.000 0.293 300 S C -1.021 173.565 174.600 -0.024 0.000 1.092 300 S CA -0.568 57.642 58.200 0.017 0.000 0.980 300 S CB 1.996 65.203 63.200 0.011 0.000 1.048 300 S HN 0.471 nan 8.310 nan 0.000 0.483 301 L N 2.311 123.503 121.223 -0.051 0.000 2.466 301 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 301 L C -1.626 175.172 176.870 -0.119 0.000 0.973 301 L CA -0.849 53.907 54.840 -0.140 0.000 0.826 301 L CB 1.846 43.733 42.059 -0.286 0.000 1.372 301 L HN 0.449 nan 8.230 nan 0.000 0.409 302 L N 4.606 125.748 121.223 -0.134 0.000 2.345 302 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 302 L C -0.655 176.145 176.870 -0.117 0.000 0.999 302 L CA -0.168 54.621 54.840 -0.085 0.000 0.849 302 L CB 1.036 43.066 42.059 -0.049 0.000 1.220 302 L HN 0.503 nan 8.230 nan 0.000 0.422 303 I N 0.925 121.429 120.570 -0.110 0.000 3.002 303 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 303 I C -1.515 174.625 176.117 0.038 0.000 1.087 303 I CA -1.111 60.132 61.300 -0.095 0.000 1.017 303 I CB 2.018 39.867 38.000 -0.252 0.000 1.226 303 I HN 0.571 nan 8.210 nan 0.000 0.443 304 Y N 3.385 123.683 120.300 -0.003 0.000 2.320 304 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 304 Y C -0.841 175.056 175.900 -0.005 0.000 1.055 304 Y CA -0.471 57.646 58.100 0.028 0.000 1.143 304 Y CB 1.238 39.721 38.460 0.039 0.000 1.193 304 Y HN 0.722 nan 8.280 nan 0.000 0.477 305 C N 6.499 125.348 119.300 -0.751 0.000 2.319 305 C HA 0.340 4.800 4.460 -0.000 0.000 0.323 305 C C -0.337 174.299 174.990 -0.588 0.000 1.277 305 C CA -1.058 57.527 59.018 -0.722 0.000 1.517 305 C CB -0.089 26.963 27.740 -1.146 0.000 2.206 305 C HN 0.865 nan 8.230 nan 0.000 0.486 306 N N 1.945 120.604 118.700 -0.068 0.000 2.422 306 N HA 0.465 5.205 4.740 -0.000 0.000 0.266 306 N C -0.853 174.757 175.510 0.166 0.000 1.007 306 N CA -0.130 52.977 53.050 0.096 0.000 0.941 306 N CB 0.964 39.604 38.487 0.255 0.000 1.115 306 N HN 0.428 nan 8.380 nan 0.000 0.492 307 V N 5.931 125.904 119.914 0.098 0.000 2.348 307 V HA 0.178 4.298 4.120 -0.000 0.000 0.270 307 V C 1.361 177.502 176.094 0.079 0.000 1.037 307 V CA -0.408 61.955 62.300 0.106 0.000 0.872 307 V CB 0.832 32.698 31.823 0.071 0.000 1.002 307 V HN 0.723 nan 8.190 nan 0.000 0.464 308 L N 3.746 125.006 121.223 0.062 0.000 2.240 308 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 308 L C 1.744 178.631 176.870 0.028 0.000 1.106 308 L CA 1.095 55.958 54.840 0.038 0.000 0.793 308 L CB -0.244 41.825 42.059 0.015 0.000 0.927 308 L HN 0.972 nan 8.230 nan 0.000 0.446 309 G N 0.286 109.102 108.800 0.027 0.000 2.167 309 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.194 309 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.194 309 G C -0.151 174.755 174.900 0.010 0.000 1.027 309 G CA -0.188 44.925 45.100 0.022 0.000 0.717 309 G HN 0.070 nan 8.290 nan 0.000 0.501 310 V N 2.119 122.034 119.914 0.001 0.000 2.320 310 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 310 V C 1.862 177.946 176.094 -0.016 0.000 1.021 310 V CA -0.024 62.269 62.300 -0.010 0.000 0.813 310 V CB 0.932 32.742 31.823 -0.021 0.000 1.054 310 V HN 1.131 nan 8.190 nan 0.000 0.444 311 V N 1.893 121.805 119.914 -0.005 0.000 2.311 311 V HA -0.288 3.832 4.120 -0.000 0.000 0.259 311 V C 1.906 177.991 176.094 -0.016 0.000 1.086 311 V CA 2.806 65.105 62.300 -0.002 0.000 1.078 311 V CB -0.885 30.941 31.823 0.005 0.000 0.668 311 V HN 0.690 nan 8.190 nan 0.000 0.452 312 S N -0.015 115.670 115.700 -0.025 0.000 2.555 312 S HA 0.299 4.769 4.470 -0.000 0.000 0.230 312 S C 1.516 176.074 174.600 -0.070 0.000 0.978 312 S CA 1.416 59.594 58.200 -0.037 0.000 0.934 312 S CB -0.208 62.975 63.200 -0.029 0.000 0.766 312 S HN 0.669 nan 8.310 nan 0.000 0.533 313 L N 0.046 121.217 121.223 -0.087 0.000 2.547 313 L HA 0.213 4.553 4.340 -0.000 0.000 0.218 313 L C -0.011 176.718 176.870 -0.235 0.000 1.048 313 L CA 0.257 55.006 54.840 -0.152 0.000 0.859 313 L CB -0.015 41.969 42.059 -0.125 0.000 1.128 313 L HN 0.013 nan 8.230 nan 0.000 0.483 314 D N 1.829 122.153 120.400 -0.126 0.000 2.801 314 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 314 D C -0.462 175.857 176.300 0.032 0.000 1.128 314 D CA 0.552 54.523 54.000 -0.049 0.000 1.003 314 D CB 0.905 41.736 40.800 0.053 0.000 1.110 314 D HN -0.141 nan 8.370 nan 0.000 0.477 315 V N 0.927 120.805 119.914 -0.060 0.000 2.808 315 V HA 0.339 4.459 4.120 -0.000 0.000 0.308 315 V C -1.100 175.045 176.094 0.084 0.000 1.099 315 V CA -0.900 61.428 62.300 0.046 0.000 0.920 315 V CB 2.222 34.045 31.823 0.001 0.000 1.014 315 V HN 0.135 nan 8.190 nan 0.000 0.425 316 L N 6.617 127.932 121.223 0.153 0.000 2.319 316 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 316 L C 0.192 176.991 176.870 -0.118 0.000 1.099 316 L CA -0.113 54.747 54.840 0.034 0.000 0.828 316 L CB 0.873 42.962 42.059 0.050 0.000 1.150 316 L HN 0.589 nan 8.230 nan 0.000 0.442 317 K N 3.735 123.933 120.400 -0.336 0.000 2.164 317 K HA 0.658 4.978 4.320 -0.000 0.000 0.258 317 K C -1.312 174.942 176.600 -0.576 0.000 0.951 317 K CA -0.539 55.593 56.287 -0.257 0.000 0.844 317 K CB 1.857 34.261 32.500 -0.160 0.000 1.099 317 K HN 0.166 nan 8.250 nan 0.000 0.435 318 F N -0.015 119.894 119.950 -0.070 0.000 2.576 318 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 318 F C 0.175 175.723 175.800 -0.420 0.000 1.078 318 F CA -0.754 57.179 58.000 -0.111 0.000 0.921 318 F CB 2.415 41.426 39.000 0.018 0.000 1.232 318 F HN 0.406 nan 8.300 nan 0.000 0.459 319 S N 2.313 117.819 115.700 -0.323 0.000 2.565 319 S HA 0.867 5.337 4.470 -0.000 0.000 0.274 319 S C -1.979 172.419 174.600 -0.336 0.000 1.144 319 S CA -0.601 57.109 58.200 -0.818 0.000 0.849 319 S CB 1.154 64.025 63.200 -0.547 0.000 1.103 319 S HN 0.861 nan 8.310 nan 0.000 0.455 320 L N 1.038 122.109 121.223 -0.253 0.000 2.720 320 L HA 1.053 5.393 4.340 -0.000 0.000 0.261 320 L C -0.535 176.392 176.870 0.095 0.000 1.046 320 L CA -0.679 54.192 54.840 0.052 0.000 0.886 320 L CB 0.955 43.142 42.059 0.215 0.000 1.493 320 L HN 1.371 nan 8.230 nan 0.000 0.407 321 C N -0.986 118.374 119.300 0.101 0.000 3.209 321 C HA 0.764 5.224 4.460 -0.000 0.000 0.353 321 C C -1.516 173.442 174.990 -0.054 0.000 1.436 321 C CA -0.529 58.514 59.018 0.042 0.000 1.186 321 C CB 0.894 28.635 27.740 0.000 0.000 1.550 321 C HN 1.269 nan 8.230 nan 0.000 0.435 322 N N 0.152 118.744 118.700 -0.180 0.000 2.321 322 N HA 0.527 5.267 4.740 -0.000 0.000 0.299 322 N C 0.483 175.881 175.510 -0.186 0.000 1.048 322 N CA 0.064 52.887 53.050 -0.378 0.000 0.836 322 N CB 1.552 39.714 38.487 -0.541 0.000 1.269 322 N HN 0.813 nan 8.380 nan 0.000 0.486 323 D N 1.275 121.584 120.400 -0.152 0.000 2.363 323 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 323 D C 1.030 177.287 176.300 -0.072 0.000 0.994 323 D CA 0.477 54.427 54.000 -0.084 0.000 0.890 323 D CB -0.096 40.670 40.800 -0.056 0.000 0.906 323 D HN 0.603 nan 8.370 nan 0.000 0.530 324 G N -1.320 107.424 108.800 -0.093 0.000 3.342 324 G HA2 0.540 4.500 3.960 -0.000 0.000 0.252 324 G HA3 0.540 4.500 3.960 -0.000 0.000 0.252 324 G C 0.093 174.959 174.900 -0.056 0.000 1.011 324 G CA 0.165 45.228 45.100 -0.063 0.000 0.869 324 G HN 0.550 nan 8.290 nan 0.000 0.514 325 A N -0.567 122.208 122.820 -0.074 0.000 2.612 325 A HA 0.843 5.163 4.320 -0.000 0.000 0.293 325 A C -0.441 177.119 177.584 -0.039 0.000 1.075 325 A CA -0.006 52.004 52.037 -0.046 0.000 0.680 325 A CB 0.755 19.731 19.000 -0.040 0.000 1.279 325 A HN 1.155 nan 8.150 nan 0.000 0.411 326 A N 0.513 123.330 122.820 -0.004 0.000 2.351 326 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 326 A C -0.448 177.166 177.584 0.050 0.000 1.087 326 A CA -0.169 51.880 52.037 0.021 0.000 0.798 326 A CB 0.029 19.049 19.000 0.033 0.000 1.033 326 A HN 0.932 nan 8.150 nan 0.000 0.488 327 L N 1.892 123.166 121.223 0.085 0.000 2.305 327 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 327 L C 0.577 177.615 176.870 0.280 0.000 1.013 327 L CA -0.118 54.825 54.840 0.172 0.000 0.819 327 L CB 1.945 44.098 42.059 0.157 0.000 1.227 327 L HN 0.853 nan 8.230 nan 0.000 0.417 328 S N -0.022 115.827 115.700 0.249 0.000 3.009 328 S HA 0.191 4.660 4.470 -0.000 0.000 0.254 328 S C 0.209 174.829 174.600 0.032 0.000 1.004 328 S CA -0.495 57.810 58.200 0.175 0.000 1.119 328 S CB -0.075 63.175 63.200 0.083 0.000 1.075 328 S HN 0.656 nan 8.310 nan 0.000 0.618 329 N N 1.301 120.055 118.700 0.089 0.000 2.628 329 N HA 0.335 5.075 4.740 -0.000 0.000 0.299 329 N C -1.146 174.375 175.510 0.017 0.000 1.834 329 N CA -0.544 52.494 53.050 -0.020 0.000 0.871 329 N CB 0.664 39.170 38.487 0.031 0.000 1.377 329 N HN 0.612 nan 8.380 nan 0.000 0.493 330 Y N -1.101 119.198 120.300 -0.002 0.000 2.487 330 Y HA 0.752 5.302 4.550 -0.000 0.000 0.337 330 Y C -0.619 175.266 175.900 -0.025 0.000 1.076 330 Y CA -1.252 56.852 58.100 0.006 0.000 1.115 330 Y CB 1.090 39.572 38.460 0.037 0.000 1.235 330 Y HN -0.163 nan 8.280 nan 0.000 0.468 331 I N 4.601 125.260 120.570 0.147 0.000 2.439 331 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 331 I C -0.766 175.449 176.117 0.164 0.000 1.021 331 I CA -1.069 60.280 61.300 0.081 0.000 1.091 331 I CB 1.199 39.211 38.000 0.021 0.000 1.242 331 I HN 0.729 nan 8.210 nan 0.000 0.439 332 I N 6.348 127.044 120.570 0.210 0.000 2.474 332 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 332 I C -0.166 176.020 176.117 0.116 0.000 1.005 332 I CA -0.600 60.811 61.300 0.185 0.000 1.113 332 I CB 2.032 40.185 38.000 0.256 0.000 1.289 332 I HN 0.438 nan 8.210 nan 0.000 0.436 333 N N 7.087 125.823 118.700 0.061 0.000 2.314 333 N HA 0.613 5.353 4.740 -0.000 0.000 0.294 333 N C -1.178 174.313 175.510 -0.032 0.000 1.029 333 N CA -0.413 52.646 53.050 0.014 0.000 0.845 333 N CB 2.917 41.411 38.487 0.012 0.000 1.321 333 N HN 0.401 nan 8.380 nan 0.000 0.481 334 I N 1.399 121.906 120.570 -0.106 0.000 2.478 334 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 334 I C -0.539 175.482 176.117 -0.160 0.000 1.042 334 I CA -0.333 60.837 61.300 -0.217 0.000 1.067 334 I CB 2.124 39.794 38.000 -0.550 0.000 1.233 334 I HN 0.209 nan 8.210 nan 0.000 0.431 335 T N 4.827 119.335 114.554 -0.077 0.000 2.886 335 T HA 0.789 5.138 4.350 -0.000 0.000 0.292 335 T C -0.694 174.025 174.700 0.033 0.000 1.012 335 T CA -0.657 61.428 62.100 -0.025 0.000 0.982 335 T CB 1.986 70.851 68.868 -0.004 0.000 1.018 335 T HN 0.638 nan 8.240 nan 0.000 0.451 336 A N 1.892 124.746 122.820 0.056 0.000 2.393 336 A HA 0.957 5.277 4.320 -0.000 0.000 0.306 336 A C -0.925 176.725 177.584 0.111 0.000 1.050 336 A CA -0.867 51.245 52.037 0.125 0.000 0.724 336 A CB 1.417 20.528 19.000 0.185 0.000 1.248 336 A HN 1.175 nan 8.150 nan 0.000 0.424 337 A N 1.763 124.644 122.820 0.103 0.000 2.455 337 A HA 0.688 5.008 4.320 -0.000 0.000 0.300 337 A C -0.584 176.933 177.584 -0.112 0.000 1.040 337 A CA -0.604 51.443 52.037 0.017 0.000 0.697 337 A CB 1.133 20.124 19.000 -0.015 0.000 1.265 337 A HN 0.815 nan 8.150 nan 0.000 0.407 338 K N 2.893 123.126 120.400 -0.278 0.000 2.284 338 K HA 0.384 4.704 4.320 -0.000 0.000 0.287 338 K C 0.505 176.884 176.600 -0.368 0.000 1.081 338 K CA -0.284 55.584 56.287 -0.699 0.000 0.910 338 K CB 0.104 32.196 32.500 -0.680 0.000 1.088 338 K HN 0.717 nan 8.250 nan 0.000 0.478 339 I N 0.493 120.872 120.570 -0.319 0.000 3.883 339 I HA 0.292 4.462 4.170 -0.000 0.000 0.326 339 I C -0.098 175.933 176.117 -0.143 0.000 1.283 339 I CA -0.355 60.841 61.300 -0.173 0.000 1.161 339 I CB 0.128 38.060 38.000 -0.113 0.000 1.012 339 I HN 0.468 nan 8.210 nan 0.000 0.421 340 N N 0.000 118.589 118.700 -0.185 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 52.985 53.050 -0.109 0.000 0.885 340 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667