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 2gj8_1_B DATA FIRST_RESID 218 DATA SEQUENCE KVVIAGRPNA GKSSLLNALA GREAAIVTDI AGTTRDVLRE HIHIDGXPLH DATA SEQUENCE IIDTAGLREA SDEVERIGIE RAWQEIEQAD RVLFXVDGTT TDAVDPAEIW DATA SEQUENCE PEFIARLPAK LPITVVRNKA DITGETLGXS EVNGHALIRL SARTGEGVDV DATA SEQUENCE LRNHLKQS 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 218 K HA 0.000 nan 4.320 nan 0.000 0.191 218 K C 0.000 176.637 176.600 0.062 0.000 0.988 218 K CA 0.000 56.344 56.287 0.095 0.000 0.838 218 K CB 0.000 32.508 32.500 0.013 0.000 1.064 219 V N 3.901 123.854 119.914 0.066 0.000 2.357 219 V HA 0.447 4.566 4.120 -0.001 0.000 0.284 219 V C -0.818 175.299 176.094 0.038 0.000 1.018 219 V CA -0.467 61.861 62.300 0.047 0.000 0.841 219 V CB 1.460 33.310 31.823 0.044 0.000 0.991 219 V HN 0.499 nan 8.190 nan 0.000 0.437 220 V N 8.371 128.303 119.914 0.030 0.000 2.439 220 V HA 0.471 4.590 4.120 -0.001 0.000 0.282 220 V C 0.224 176.336 176.094 0.031 0.000 1.039 220 V CA -0.453 61.857 62.300 0.016 0.000 0.913 220 V CB 1.599 33.417 31.823 -0.009 0.000 0.983 220 V HN 0.739 nan 8.190 nan 0.000 0.460 221 I N 4.583 125.166 120.570 0.021 0.000 2.304 221 I HA 0.702 4.872 4.170 -0.001 0.000 0.291 221 I C 0.344 176.472 176.117 0.019 0.000 1.018 221 I CA 0.036 61.355 61.300 0.030 0.000 1.260 221 I CB 1.163 39.173 38.000 0.017 0.000 1.390 221 I HN 0.724 nan 8.210 nan 0.000 0.475 222 A N 4.665 127.515 122.820 0.049 0.000 2.539 222 A HA 1.002 5.322 4.320 -0.001 0.000 0.296 222 A C -0.329 177.262 177.584 0.011 0.000 1.073 222 A CA -0.257 51.789 52.037 0.014 0.000 0.700 222 A CB 2.019 21.024 19.000 0.009 0.000 1.296 222 A HN 0.899 nan 8.150 nan 0.000 0.405 223 G N 0.446 109.225 108.800 -0.034 0.000 2.327 223 G HA2 0.454 4.413 3.960 -0.001 0.000 0.291 223 G HA3 0.454 4.413 3.960 -0.001 0.000 0.291 223 G C -1.391 173.575 174.900 0.110 0.000 1.290 223 G CA -1.081 44.043 45.100 0.040 0.000 0.857 223 G HN 0.700 nan 8.290 nan 0.000 0.520 224 R N 0.121 120.687 120.500 0.110 0.000 2.738 224 R HA 0.340 4.679 4.340 -0.001 0.000 0.268 224 R C -2.240 174.050 176.300 -0.017 0.000 1.062 224 R CA -1.337 54.760 56.100 -0.006 0.000 1.158 224 R CB -0.386 29.831 30.300 -0.138 0.000 1.046 224 R HN 0.254 nan 8.270 nan 0.000 0.493 225 P HA 0.014 nan 4.420 nan 0.000 0.267 225 P C -0.136 177.142 177.300 -0.037 0.000 1.200 225 P CA 0.255 63.342 63.100 -0.022 0.000 0.772 225 P CB 0.370 32.057 31.700 -0.022 0.000 0.855 226 N N 0.290 118.972 118.700 -0.030 0.000 2.778 226 N HA -0.237 4.503 4.740 -0.001 0.000 0.249 226 N C 0.977 176.460 175.510 -0.045 0.000 1.069 226 N CA 1.276 54.305 53.050 -0.035 0.000 0.831 226 N CB -1.657 36.808 38.487 -0.037 0.000 1.142 226 N HN 0.508 nan 8.380 nan 0.000 0.573 227 A N -0.049 122.741 122.820 -0.049 0.000 2.019 227 A HA 0.337 4.656 4.320 -0.001 0.000 0.219 227 A C 1.786 179.336 177.584 -0.057 0.000 1.164 227 A CA 2.157 54.155 52.037 -0.065 0.000 0.644 227 A CB -0.305 18.650 19.000 -0.075 0.000 0.805 227 A HN 1.384 nan 8.150 nan 0.000 0.449 228 G N -1.384 107.391 108.800 -0.042 0.000 2.155 228 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.135 228 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.135 228 G C 0.618 175.502 174.900 -0.027 0.000 1.023 228 G CA 0.450 45.530 45.100 -0.034 0.000 0.688 228 G HN 0.453 nan 8.290 nan 0.000 0.499 229 K N 0.408 120.794 120.400 -0.023 0.000 2.026 229 K HA -0.029 4.290 4.320 -0.001 0.000 0.208 229 K C 2.561 179.154 176.600 -0.012 0.000 1.048 229 K CA 1.694 57.972 56.287 -0.015 0.000 0.929 229 K CB -0.209 32.285 32.500 -0.011 0.000 0.713 229 K HN 0.288 nan 8.250 nan 0.000 0.439 230 S N 0.909 116.601 115.700 -0.013 0.000 2.383 230 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 230 S C 2.107 176.699 174.600 -0.012 0.000 1.026 230 S CA 1.241 59.434 58.200 -0.011 0.000 0.981 230 S CB -0.130 63.064 63.200 -0.011 0.000 0.818 230 S HN 0.222 nan 8.310 nan 0.000 0.472 231 S N 1.850 117.541 115.700 -0.015 0.000 2.359 231 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 231 S C 1.818 176.409 174.600 -0.014 0.000 1.035 231 S CA 1.085 59.276 58.200 -0.015 0.000 1.018 231 S CB -0.503 62.686 63.200 -0.018 0.000 0.876 231 S HN 0.335 nan 8.310 nan 0.000 0.448 232 L N 1.666 122.880 121.223 -0.014 0.000 2.017 232 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 232 L C 2.156 179.022 176.870 -0.008 0.000 1.073 232 L CA 1.416 56.250 54.840 -0.011 0.000 0.745 232 L CB -0.794 41.260 42.059 -0.009 0.000 0.894 232 L HN 0.292 nan 8.230 nan 0.000 0.432 233 L N -0.013 121.205 121.223 -0.008 0.000 1.997 233 L HA -0.326 4.014 4.340 -0.001 0.000 0.216 233 L C 2.127 178.990 176.870 -0.012 0.000 1.074 233 L CA 2.498 57.333 54.840 -0.009 0.000 0.763 233 L CB -0.938 41.116 42.059 -0.009 0.000 0.890 233 L HN 0.481 nan 8.230 nan 0.000 0.434 234 N N -0.794 117.899 118.700 -0.012 0.000 2.120 234 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 234 N C 1.853 177.355 175.510 -0.014 0.000 1.024 234 N CA 1.010 54.052 53.050 -0.013 0.000 0.852 234 N CB -0.317 38.163 38.487 -0.011 0.000 1.003 234 N HN 0.548 nan 8.380 nan 0.000 0.424 235 A N 1.306 124.118 122.820 -0.013 0.000 1.908 235 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 235 A C 2.123 179.697 177.584 -0.017 0.000 1.181 235 A CA 1.156 53.185 52.037 -0.014 0.000 0.627 235 A CB -0.654 18.339 19.000 -0.012 0.000 0.818 235 A HN 0.179 nan 8.150 nan 0.000 0.445 236 L N -1.335 119.878 121.223 -0.016 0.000 2.179 236 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 236 L C 2.842 179.692 176.870 -0.034 0.000 1.096 236 L CA 0.876 55.703 54.840 -0.021 0.000 0.779 236 L CB -0.312 41.739 42.059 -0.013 0.000 0.922 236 L HN 0.408 nan 8.230 nan 0.000 0.443 237 A N -0.428 122.375 122.820 -0.029 0.000 2.132 237 A HA 0.243 4.563 4.320 -0.001 0.000 0.213 237 A C 1.771 179.335 177.584 -0.033 0.000 1.154 237 A CA 0.699 52.716 52.037 -0.033 0.000 0.753 237 A CB -0.431 18.556 19.000 -0.022 0.000 0.826 237 A HN 0.459 nan 8.150 nan 0.000 0.469 238 G N 0.055 108.838 108.800 -0.028 0.000 2.249 238 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.273 238 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.273 238 G C 0.124 175.015 174.900 -0.016 0.000 1.036 238 G CA 0.762 45.848 45.100 -0.023 0.000 0.824 238 G HN 1.215 nan 8.290 nan 0.000 0.504 239 R N -2.240 118.252 120.500 -0.013 0.000 2.734 239 R HA 0.638 4.978 4.340 -0.001 0.000 0.271 239 R C -0.751 175.545 176.300 -0.008 0.000 1.021 239 R CA -1.140 54.955 56.100 -0.008 0.000 0.893 239 R CB 0.965 31.262 30.300 -0.005 0.000 1.244 239 R HN -0.087 nan 8.270 nan 0.000 0.464 240 E N 1.281 121.478 120.200 -0.006 0.000 2.346 240 E HA 0.111 4.460 4.350 -0.001 0.000 0.317 240 E C 0.647 177.244 176.600 -0.005 0.000 1.404 240 E CA 0.152 56.549 56.400 -0.006 0.000 1.534 240 E CB 0.689 30.387 29.700 -0.005 0.000 1.309 240 E HN 0.685 nan 8.360 nan 0.000 0.499 241 A N 0.927 123.743 122.820 -0.007 0.000 1.898 241 A HA 0.097 4.416 4.320 -0.001 0.000 0.216 241 A C 1.278 178.858 177.584 -0.006 0.000 1.181 241 A CA 1.271 53.304 52.037 -0.006 0.000 0.620 241 A CB 0.245 19.239 19.000 -0.009 0.000 0.819 241 A HN 0.374 nan 8.150 nan 0.000 0.442 242 A N -0.660 122.156 122.820 -0.007 0.000 2.337 242 A HA 0.647 4.966 4.320 -0.001 0.000 0.329 242 A C -0.244 177.336 177.584 -0.006 0.000 1.146 242 A CA -0.663 51.370 52.037 -0.007 0.000 0.800 242 A CB 0.388 19.383 19.000 -0.008 0.000 1.220 242 A HN 0.299 nan 8.150 nan 0.000 0.472 243 I N 1.876 122.443 120.570 -0.005 0.000 2.618 243 I HA 0.151 4.320 4.170 -0.001 0.000 0.284 243 I C -0.424 175.689 176.117 -0.007 0.000 1.146 243 I CA 0.242 61.539 61.300 -0.005 0.000 1.425 243 I CB 0.865 38.862 38.000 -0.004 0.000 1.383 243 I HN 0.253 nan 8.210 nan 0.000 0.562 244 V N 5.850 125.759 119.914 -0.008 0.000 2.448 244 V HA 0.568 4.687 4.120 -0.001 0.000 0.295 244 V C 0.178 176.266 176.094 -0.009 0.000 1.025 244 V CA -0.274 62.020 62.300 -0.010 0.000 0.859 244 V CB 1.724 33.540 31.823 -0.011 0.000 0.988 244 V HN 0.947 nan 8.190 nan 0.000 0.431 245 T N -0.051 114.497 114.554 -0.010 0.000 2.787 245 T HA 0.363 4.713 4.350 -0.001 0.000 0.297 245 T C 0.082 174.774 174.700 -0.013 0.000 1.221 245 T CA -0.206 61.887 62.100 -0.010 0.000 1.006 245 T CB 1.926 70.789 68.868 -0.008 0.000 1.328 245 T HN 0.574 nan 8.240 nan 0.000 0.509 246 D N 0.039 120.431 120.400 -0.013 0.000 2.328 246 D HA 0.138 4.778 4.640 -0.001 0.000 0.226 246 D C 0.400 176.691 176.300 -0.015 0.000 1.066 246 D CA -0.200 53.791 54.000 -0.016 0.000 0.861 246 D CB -0.602 40.188 40.800 -0.016 0.000 0.912 246 D HN 0.657 nan 8.370 nan 0.000 0.521 247 I N 1.172 121.735 120.570 -0.012 0.000 2.325 247 I HA 0.321 4.490 4.170 -0.001 0.000 0.291 247 I C 0.621 176.731 176.117 -0.011 0.000 1.019 247 I CA -1.054 60.240 61.300 -0.011 0.000 1.302 247 I CB 1.210 39.205 38.000 -0.007 0.000 1.401 247 I HN -0.060 nan 8.210 nan 0.000 0.485 248 A N 4.948 127.760 122.820 -0.013 0.000 2.520 248 A HA 0.455 4.774 4.320 -0.001 0.000 0.245 248 A C 1.216 178.798 177.584 -0.004 0.000 1.072 248 A CA 0.543 52.573 52.037 -0.012 0.000 0.761 248 A CB -0.237 18.753 19.000 -0.016 0.000 1.004 248 A HN 1.256 nan 8.150 nan 0.000 0.499 249 G N 2.202 111.003 108.800 0.000 0.000 2.142 249 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.225 249 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.225 249 G C 0.736 175.639 174.900 0.005 0.000 1.015 249 G CA 0.757 45.861 45.100 0.007 0.000 0.716 249 G HN 0.970 nan 8.290 nan 0.000 0.508 250 T N 0.675 115.229 114.554 0.000 0.000 2.614 250 T HA 0.011 4.360 4.350 -0.001 0.000 0.263 250 T C 1.597 176.298 174.700 0.001 0.000 1.055 250 T CA 1.836 63.936 62.100 -0.001 0.000 1.162 250 T CB -0.163 68.703 68.868 -0.004 0.000 0.863 250 T HN 0.539 nan 8.240 nan 0.000 0.414 251 T N 2.139 116.694 114.554 0.001 0.000 2.851 251 T HA 0.397 4.746 4.350 -0.001 0.000 0.298 251 T C 0.705 175.410 174.700 0.007 0.000 0.977 251 T CA -0.228 61.873 62.100 0.002 0.000 1.126 251 T CB 1.510 70.377 68.868 -0.001 0.000 0.916 251 T HN 0.171 nan 8.240 nan 0.000 0.529 252 R N 0.658 121.163 120.500 0.009 0.000 2.493 252 R HA 0.205 4.544 4.340 -0.001 0.000 0.177 252 R C 0.115 176.422 176.300 0.013 0.000 0.861 252 R CA -0.192 55.917 56.100 0.015 0.000 1.083 252 R CB -0.003 30.307 30.300 0.017 0.000 1.328 252 R HN 0.495 nan 8.270 nan 0.000 0.615 253 D N 1.628 122.034 120.400 0.009 0.000 2.472 253 D HA 0.014 4.653 4.640 -0.001 0.000 0.237 253 D C -0.213 176.088 176.300 0.002 0.000 1.141 253 D CA 0.378 54.382 54.000 0.007 0.000 0.875 253 D CB 1.137 41.940 40.800 0.005 0.000 1.192 253 D HN -0.186 nan 8.370 nan 0.000 0.450 254 V N 3.519 123.433 119.914 0.000 0.000 2.529 254 V HA -0.018 4.102 4.120 -0.001 0.000 0.292 254 V C 0.295 176.382 176.094 -0.010 0.000 1.028 254 V CA -0.195 62.101 62.300 -0.007 0.000 1.074 254 V CB 0.641 32.459 31.823 -0.008 0.000 0.958 254 V HN 0.255 nan 8.190 nan 0.000 0.481 255 L N 7.131 128.346 121.223 -0.014 0.000 2.305 255 L HA 0.575 4.914 4.340 -0.001 0.000 0.284 255 L C 0.210 177.065 176.870 -0.026 0.000 1.013 255 L CA -0.267 54.562 54.840 -0.018 0.000 0.819 255 L CB 1.419 43.470 42.059 -0.014 0.000 1.227 255 L HN 0.597 nan 8.230 nan 0.000 0.417 256 R N 2.954 123.429 120.500 -0.040 0.000 2.437 256 R HA 0.660 4.999 4.340 -0.001 0.000 0.310 256 R C -0.812 175.425 176.300 -0.104 0.000 0.955 256 R CA -0.770 55.291 56.100 -0.065 0.000 0.851 256 R CB 2.445 32.697 30.300 -0.080 0.000 1.161 256 R HN 0.402 nan 8.270 nan 0.000 0.446 257 E N 2.503 122.642 120.200 -0.101 0.000 2.234 257 E HA 0.254 4.603 4.350 -0.001 0.000 0.266 257 E C -0.785 175.736 176.600 -0.131 0.000 0.877 257 E CA -0.755 55.581 56.400 -0.108 0.000 0.758 257 E CB 2.001 31.675 29.700 -0.043 0.000 1.170 257 E HN 0.443 nan 8.360 nan 0.000 0.415 258 H N 2.795 121.856 119.070 -0.015 0.000 2.580 258 H HA 0.414 4.969 4.556 -0.001 0.000 0.322 258 H C 0.480 175.770 175.328 -0.063 0.000 1.082 258 H CA -0.073 55.925 56.048 -0.084 0.000 1.383 258 H CB 0.781 30.497 29.762 -0.076 0.000 1.450 258 H HN 0.495 nan 8.280 nan 0.000 0.505 259 I N 0.353 120.950 120.570 0.045 0.000 3.343 259 I HA 0.522 4.692 4.170 -0.001 0.000 0.315 259 I C -0.779 175.341 176.117 0.005 0.000 1.153 259 I CA -1.061 60.211 61.300 -0.047 0.000 0.952 259 I CB 3.052 40.998 38.000 -0.090 0.000 1.287 259 I HN 0.515 nan 8.210 nan 0.000 0.472 260 H N 1.010 120.071 119.070 -0.015 0.000 2.980 260 H HA 0.537 5.093 4.556 -0.001 0.000 0.367 260 H C -0.807 174.515 175.328 -0.011 0.000 1.206 260 H CA -0.917 55.119 56.048 -0.020 0.000 1.126 260 H CB 2.279 32.026 29.762 -0.026 0.000 1.838 260 H HN 0.513 nan 8.280 nan 0.000 0.552 261 I N 0.029 120.655 120.570 0.093 0.000 3.132 261 I HA 0.094 4.263 4.170 -0.001 0.000 0.255 261 I C -0.207 175.958 176.117 0.079 0.000 1.118 261 I CA 0.536 61.861 61.300 0.042 0.000 1.463 261 I CB -0.037 37.975 38.000 0.020 0.000 1.356 261 I HN 0.547 nan 8.210 nan 0.000 0.463 262 D N 1.009 121.457 120.400 0.079 0.000 2.752 262 D HA 0.434 5.073 4.640 -0.001 0.000 0.242 262 D C 0.097 176.421 176.300 0.039 0.000 1.295 262 D CA 0.396 54.433 54.000 0.061 0.000 0.846 262 D CB 1.480 42.301 40.800 0.036 0.000 1.454 262 D HN 0.409 nan 8.370 nan 0.000 0.535 266 L N -1.158 120.056 121.223 -0.015 0.000 2.469 266 L HA 0.766 5.106 4.340 -0.001 0.000 0.256 266 L C -1.184 175.646 176.870 -0.067 0.000 1.006 266 L CA -0.695 54.151 54.840 0.010 0.000 0.832 266 L CB 1.539 43.626 42.059 0.047 0.000 1.421 266 L HN 0.362 nan 8.230 nan 0.000 0.410 267 H N 2.060 121.180 119.070 0.084 0.000 2.488 267 H HA 0.645 5.200 4.556 -0.001 0.000 0.322 267 H C -0.576 174.752 175.328 -0.000 0.000 1.078 267 H CA -0.514 55.556 56.048 0.036 0.000 1.260 267 H CB 1.681 31.449 29.762 0.010 0.000 1.425 267 H HN 0.655 nan 8.280 nan 0.000 0.471 268 I N 4.941 125.553 120.570 0.071 0.000 2.336 268 I HA 0.322 4.491 4.170 -0.001 0.000 0.292 268 I C -0.850 175.278 176.117 0.018 0.000 0.991 268 I CA -0.591 60.731 61.300 0.037 0.000 1.227 268 I CB 0.302 38.310 38.000 0.015 0.000 1.366 268 I HN 0.639 nan 8.210 nan 0.000 0.466 269 I N 6.786 127.366 120.570 0.016 0.000 2.410 269 I HA 0.228 4.397 4.170 -0.001 0.000 0.286 269 I C -0.672 175.442 176.117 -0.005 0.000 1.009 269 I CA -0.612 60.688 61.300 -0.000 0.000 1.111 269 I CB 1.768 39.766 38.000 -0.003 0.000 1.262 269 I HN 0.454 nan 8.210 nan 0.000 0.443 270 D N 4.833 125.227 120.400 -0.010 0.000 2.210 270 D HA 0.568 5.208 4.640 -0.001 0.000 0.249 270 D C -0.411 175.880 176.300 -0.015 0.000 1.062 270 D CA 0.128 54.122 54.000 -0.011 0.000 0.891 270 D CB 1.405 42.199 40.800 -0.010 0.000 1.186 270 D HN 0.604 nan 8.370 nan 0.000 0.432 271 T N -0.505 114.038 114.554 -0.018 0.000 2.883 271 T HA 0.751 5.101 4.350 -0.001 0.000 0.296 271 T C -0.313 174.377 174.700 -0.015 0.000 1.117 271 T CA -0.981 61.105 62.100 -0.023 0.000 1.006 271 T CB 1.088 69.927 68.868 -0.049 0.000 1.191 271 T HN 0.424 nan 8.240 nan 0.000 0.508 272 A N 0.808 123.624 122.820 -0.006 0.000 2.511 272 A HA 0.600 4.919 4.320 -0.001 0.000 0.242 272 A C 1.088 178.680 177.584 0.013 0.000 1.069 272 A CA 0.005 52.047 52.037 0.009 0.000 0.763 272 A CB -0.773 18.241 19.000 0.025 0.000 1.001 272 A HN 1.448 nan 8.150 nan 0.000 0.498 273 G N 1.265 110.077 108.800 0.019 0.000 2.353 273 G HA2 0.395 4.355 3.960 -0.001 0.000 0.239 273 G HA3 0.395 4.355 3.960 -0.001 0.000 0.239 273 G C -0.017 174.931 174.900 0.079 0.000 1.295 273 G CA -0.448 44.673 45.100 0.035 0.000 0.884 273 G HN 0.747 nan 8.290 nan 0.000 0.537 274 L N 2.839 124.150 121.223 0.146 0.000 2.319 274 L HA 0.576 4.916 4.340 -0.001 0.000 0.280 274 L C 0.911 177.950 176.870 0.282 0.000 1.099 274 L CA -0.323 54.687 54.840 0.283 0.000 0.828 274 L CB 0.337 42.676 42.059 0.465 0.000 1.150 274 L HN 0.872 nan 8.230 nan 0.000 0.442 275 R N 1.483 122.131 120.500 0.247 0.000 2.835 275 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 275 R C -1.503 174.901 176.300 0.173 0.000 1.013 275 R CA -1.087 55.121 56.100 0.181 0.000 0.876 275 R CB 0.995 31.338 30.300 0.073 0.000 1.348 275 R HN 0.167 nan 8.270 nan 0.000 0.453 276 E N 0.604 120.879 120.200 0.124 0.000 2.044 276 E HA 0.420 4.770 4.350 -0.001 0.000 0.282 276 E C -0.810 175.830 176.600 0.067 0.000 1.031 276 E CA -0.331 56.127 56.400 0.096 0.000 0.824 276 E CB 1.572 31.319 29.700 0.079 0.000 1.076 276 E HN 0.573 nan 8.360 nan 0.000 0.395 277 A N 2.040 124.900 122.820 0.067 0.000 2.317 277 A HA 0.349 4.668 4.320 -0.001 0.000 0.327 277 A C 0.995 178.603 177.584 0.039 0.000 1.178 277 A CA -0.558 51.508 52.037 0.049 0.000 0.817 277 A CB 0.797 19.829 19.000 0.053 0.000 1.189 277 A HN 0.535 nan 8.150 nan 0.000 0.489 278 S N 0.956 116.673 115.700 0.029 0.000 2.558 278 S HA -0.004 4.466 4.470 -0.001 0.000 0.217 278 S C 0.307 174.920 174.600 0.021 0.000 0.975 278 S CA 0.505 58.719 58.200 0.023 0.000 0.912 278 S CB -0.105 63.106 63.200 0.017 0.000 0.776 278 S HN 0.716 nan 8.310 nan 0.000 0.526 279 D N 2.045 122.459 120.400 0.023 0.000 2.336 279 D HA 0.168 4.807 4.640 -0.001 0.000 0.249 279 D C 1.012 177.327 176.300 0.024 0.000 1.213 279 D CA -0.055 53.957 54.000 0.020 0.000 0.870 279 D CB 1.424 42.236 40.800 0.019 0.000 1.076 279 D HN 0.180 nan 8.370 nan 0.000 0.483 280 E N 2.991 123.204 120.200 0.021 0.000 2.070 280 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 280 E C 1.616 178.232 176.600 0.025 0.000 1.004 280 E CA 1.478 57.892 56.400 0.023 0.000 0.805 280 E CB -0.192 29.519 29.700 0.018 0.000 0.744 280 E HN 0.395 nan 8.360 nan 0.000 0.451 281 V N 0.837 120.765 119.914 0.022 0.000 2.343 281 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 281 V C 2.479 178.590 176.094 0.028 0.000 1.051 281 V CA 2.180 64.493 62.300 0.022 0.000 1.036 281 V CB -0.619 31.214 31.823 0.017 0.000 0.654 281 V HN 0.379 nan 8.190 nan 0.000 0.451 282 E N 0.244 120.461 120.200 0.029 0.000 2.110 282 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 282 E C 2.484 179.114 176.600 0.050 0.000 0.988 282 E CA 1.112 57.534 56.400 0.036 0.000 0.804 282 E CB -0.076 29.643 29.700 0.033 0.000 0.745 282 E HN 0.460 nan 8.360 nan 0.000 0.458 283 R N 0.569 121.100 120.500 0.050 0.000 2.081 283 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 283 R C 2.355 178.696 176.300 0.068 0.000 1.131 283 R CA 1.414 57.552 56.100 0.063 0.000 0.960 283 R CB -0.282 30.048 30.300 0.051 0.000 0.856 283 R HN 0.226 nan 8.270 nan 0.000 0.436 284 I N 0.196 120.797 120.570 0.052 0.000 2.179 284 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 284 I C 2.540 178.691 176.117 0.057 0.000 1.088 284 I CA 1.499 62.829 61.300 0.050 0.000 1.357 284 I CB -0.747 37.274 38.000 0.036 0.000 1.051 284 I HN 0.390 nan 8.210 nan 0.000 0.409 285 G N 1.297 110.127 108.800 0.049 0.000 2.469 285 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 285 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 285 G C 1.698 176.634 174.900 0.061 0.000 1.150 285 G CA 0.899 46.025 45.100 0.044 0.000 0.763 285 G HN 0.349 nan 8.290 nan 0.000 0.561 286 I N 0.155 120.777 120.570 0.088 0.000 2.252 286 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 286 I C 2.647 178.891 176.117 0.212 0.000 1.102 286 I CA 1.273 62.656 61.300 0.138 0.000 1.385 286 I CB -0.229 37.873 38.000 0.170 0.000 1.064 286 I HN 0.247 nan 8.210 nan 0.000 0.414 287 E N 1.022 121.329 120.200 0.179 0.000 2.058 287 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 287 E C 2.352 179.049 176.600 0.162 0.000 0.997 287 E CA 1.342 57.852 56.400 0.183 0.000 0.801 287 E CB 0.064 29.829 29.700 0.108 0.000 0.746 287 E HN 0.317 nan 8.360 nan 0.000 0.450 288 R N -0.210 120.351 120.500 0.101 0.000 2.120 288 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 288 R C 2.313 178.644 176.300 0.052 0.000 1.123 288 R CA 0.944 57.084 56.100 0.068 0.000 0.975 288 R CB -0.236 30.088 30.300 0.040 0.000 0.866 288 R HN 0.156 nan 8.270 nan 0.000 0.446 289 A N 0.416 123.254 122.820 0.031 0.000 1.858 289 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 289 A C 1.764 179.277 177.584 -0.119 0.000 1.190 289 A CA 1.202 53.196 52.037 -0.071 0.000 0.617 289 A CB -0.948 17.972 19.000 -0.133 0.000 0.827 289 A HN 0.457 nan 8.150 nan 0.000 0.443 290 W N 0.042 121.359 121.300 0.027 0.000 2.342 290 W HA -0.201 4.459 4.660 -0.001 0.000 0.297 290 W C 2.714 179.223 176.519 -0.016 0.000 1.213 290 W CA 1.583 58.927 57.345 -0.002 0.000 1.251 290 W CB -0.224 29.230 29.460 -0.010 0.000 1.136 290 W HN 0.451 nan 8.180 nan 0.000 0.526 291 Q N -0.186 119.731 119.800 0.196 0.000 2.124 291 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 291 Q C 2.070 178.103 176.000 0.055 0.000 0.977 291 Q CA 1.240 57.107 55.803 0.107 0.000 0.850 291 Q CB -0.269 28.515 28.738 0.076 0.000 0.901 291 Q HN 0.204 nan 8.270 nan 0.000 0.429 292 E N 0.770 120.984 120.200 0.024 0.000 2.051 292 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 292 E C 2.001 178.593 176.600 -0.015 0.000 0.991 292 E CA 0.901 57.296 56.400 -0.009 0.000 0.799 292 E CB -0.228 29.455 29.700 -0.028 0.000 0.748 292 E HN 0.419 nan 8.360 nan 0.000 0.449 293 I N 1.288 121.838 120.570 -0.033 0.000 2.194 293 I HA -0.293 3.876 4.170 -0.001 0.000 0.246 293 I C 2.197 178.325 176.117 0.017 0.000 1.093 293 I CA 1.297 62.572 61.300 -0.041 0.000 1.355 293 I CB -0.337 37.576 38.000 -0.146 0.000 1.046 293 I HN 0.120 nan 8.210 nan 0.000 0.413 294 E N 0.231 120.469 120.200 0.063 0.000 2.219 294 E HA -0.251 4.098 4.350 -0.001 0.000 0.198 294 E C 1.729 178.339 176.600 0.018 0.000 0.998 294 E CA 0.951 57.380 56.400 0.048 0.000 0.818 294 E CB -0.003 29.730 29.700 0.056 0.000 0.741 294 E HN 0.511 nan 8.360 nan 0.000 0.477 295 Q N -0.871 118.935 119.800 0.009 0.000 2.247 295 Q HA 0.245 4.584 4.340 -0.001 0.000 0.211 295 Q C 0.140 176.136 176.000 -0.007 0.000 0.861 295 Q CA 0.044 55.845 55.803 -0.003 0.000 0.949 295 Q CB 0.845 29.576 28.738 -0.012 0.000 1.115 295 Q HN 0.096 nan 8.270 nan 0.000 0.507 296 A N 1.301 124.119 122.820 -0.004 0.000 2.445 296 A HA 0.078 4.397 4.320 -0.001 0.000 0.242 296 A C 0.578 178.166 177.584 0.007 0.000 1.075 296 A CA 0.011 52.047 52.037 -0.000 0.000 0.777 296 A CB 0.334 19.332 19.000 -0.002 0.000 1.013 296 A HN 0.073 nan 8.150 nan 0.000 0.493 297 D N -0.088 120.321 120.400 0.015 0.000 2.327 297 D HA 0.083 4.723 4.640 -0.001 0.000 0.205 297 D C 0.679 176.993 176.300 0.023 0.000 0.989 297 D CA 0.843 54.854 54.000 0.019 0.000 0.873 297 D CB 0.378 41.192 40.800 0.024 0.000 0.955 297 D HN 0.575 nan 8.370 nan 0.000 0.515 298 R N 0.373 120.890 120.500 0.028 0.000 2.604 298 R HA 0.383 4.723 4.340 -0.001 0.000 0.270 298 R C -2.102 174.228 176.300 0.050 0.000 1.052 298 R CA -0.525 55.600 56.100 0.042 0.000 0.902 298 R CB 2.418 32.742 30.300 0.041 0.000 1.233 298 R HN -0.151 nan 8.270 nan 0.000 0.455 299 V N 6.091 126.046 119.914 0.069 0.000 2.459 299 V HA 0.485 4.605 4.120 -0.001 0.000 0.295 299 V C -0.801 175.381 176.094 0.146 0.000 1.029 299 V CA -0.771 61.584 62.300 0.091 0.000 0.874 299 V CB 1.584 33.452 31.823 0.074 0.000 0.985 299 V HN 0.691 nan 8.190 nan 0.000 0.438 300 L N 7.896 129.203 121.223 0.140 0.000 2.268 300 L HA 0.392 4.732 4.340 -0.001 0.000 0.289 300 L C -0.067 176.933 176.870 0.216 0.000 1.064 300 L CA -0.216 54.717 54.840 0.155 0.000 0.824 300 L CB 0.587 42.706 42.059 0.101 0.000 1.202 300 L HN 0.618 nan 8.230 nan 0.000 0.433 304 D N 2.933 123.241 120.400 -0.153 0.000 2.367 304 D HA 0.214 4.854 4.640 -0.001 0.000 0.255 304 D C 1.413 177.653 176.300 -0.100 0.000 1.300 304 D CA 0.913 54.848 54.000 -0.107 0.000 0.959 304 D CB 1.554 42.300 40.800 -0.089 0.000 1.064 304 D HN 0.808 nan 8.370 nan 0.000 0.509 305 G N 2.701 111.446 108.800 -0.092 0.000 2.501 305 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 305 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 305 G C 1.475 176.340 174.900 -0.059 0.000 1.114 305 G CA 1.308 46.361 45.100 -0.077 0.000 0.757 305 G HN 0.589 nan 8.290 nan 0.000 0.559 306 T N -1.388 113.133 114.554 -0.056 0.000 3.035 306 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 306 T C 2.311 176.983 174.700 -0.046 0.000 1.109 306 T CA 1.925 63.998 62.100 -0.045 0.000 1.119 306 T CB -0.448 68.395 68.868 -0.041 0.000 0.900 306 T HN 0.329 nan 8.240 nan 0.000 0.503 307 T N -1.869 112.651 114.554 -0.056 0.000 3.067 307 T HA 0.256 4.605 4.350 -0.001 0.000 0.257 307 T C 0.749 175.421 174.700 -0.048 0.000 1.105 307 T CA 0.541 62.608 62.100 -0.056 0.000 1.104 307 T CB -0.004 68.821 68.868 -0.072 0.000 0.925 307 T HN 0.472 nan 8.240 nan 0.000 0.498 308 T N -0.223 114.304 114.554 -0.045 0.000 2.957 308 T HA 0.331 4.680 4.350 -0.001 0.000 0.336 308 T C -1.075 173.608 174.700 -0.029 0.000 1.462 308 T CA -0.613 61.468 62.100 -0.032 0.000 1.073 308 T CB 1.688 70.541 68.868 -0.025 0.000 1.319 308 T HN -0.123 nan 8.240 nan 0.000 0.485 309 D N 1.627 122.017 120.400 -0.017 0.000 2.348 309 D HA 0.261 4.900 4.640 -0.001 0.000 0.211 309 D C 1.144 177.440 176.300 -0.006 0.000 0.998 309 D CA 0.312 54.304 54.000 -0.014 0.000 0.873 309 D CB 0.125 40.920 40.800 -0.008 0.000 0.925 309 D HN 0.756 nan 8.370 nan 0.000 0.524 310 A N 0.712 123.533 122.820 0.002 0.000 2.483 310 A HA 0.228 4.547 4.320 -0.001 0.000 0.238 310 A C 1.473 179.063 177.584 0.010 0.000 1.070 310 A CA 0.062 52.109 52.037 0.017 0.000 0.770 310 A CB 0.569 19.591 19.000 0.038 0.000 1.008 310 A HN 0.074 nan 8.150 nan 0.000 0.497 311 V N -1.291 118.637 119.914 0.023 0.000 3.359 311 V HA 0.173 4.292 4.120 -0.001 0.000 0.245 311 V C 0.623 176.749 176.094 0.053 0.000 1.247 311 V CA 0.618 62.929 62.300 0.019 0.000 1.145 311 V CB -0.649 31.184 31.823 0.016 0.000 0.906 311 V HN 0.731 nan 8.190 nan 0.000 0.464 312 D N 3.369 123.815 120.400 0.076 0.000 2.371 312 D HA 0.194 4.833 4.640 -0.001 0.000 0.256 312 D C -1.357 175.027 176.300 0.140 0.000 1.193 312 D CA -1.822 52.247 54.000 0.115 0.000 0.881 312 D CB 2.052 42.918 40.800 0.110 0.000 1.143 312 D HN 0.199 nan 8.370 nan 0.000 0.473 313 P HA -0.113 nan 4.420 nan 0.000 0.222 313 P C 0.926 178.372 177.300 0.244 0.000 1.147 313 P CA 0.658 63.920 63.100 0.270 0.000 0.790 313 P CB 0.183 32.039 31.700 0.260 0.000 0.780 314 A N 0.582 123.503 122.820 0.170 0.000 2.015 314 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 314 A C 2.160 179.836 177.584 0.153 0.000 1.163 314 A CA 1.315 53.440 52.037 0.147 0.000 0.646 314 A CB -0.909 18.163 19.000 0.121 0.000 0.806 314 A HN 0.205 nan 8.150 nan 0.000 0.448 315 E N -0.657 119.631 120.200 0.147 0.000 2.190 315 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 315 E C 1.746 178.441 176.600 0.159 0.000 0.978 315 E CA 0.557 57.034 56.400 0.128 0.000 0.839 315 E CB -0.104 29.652 29.700 0.094 0.000 0.787 315 E HN 0.697 nan 8.360 nan 0.000 0.473 316 I N -0.385 120.310 120.570 0.207 0.000 2.193 316 I HA -0.139 4.031 4.170 -0.001 0.000 0.240 316 I C 0.756 177.105 176.117 0.387 0.000 1.084 316 I CA 0.752 62.199 61.300 0.245 0.000 1.365 316 I CB 0.235 38.384 38.000 0.248 0.000 1.064 316 I HN 0.162 nan 8.210 nan 0.000 0.410 317 W N 2.428 123.860 121.300 0.220 0.000 2.055 317 W HA 0.287 4.946 4.660 -0.001 0.000 0.291 317 W C -2.501 174.114 176.519 0.159 0.000 1.037 317 W CA -2.478 54.980 57.345 0.188 0.000 1.061 317 W CB 0.227 29.822 29.460 0.224 0.000 0.994 317 W HN -0.156 nan 8.180 nan 0.000 0.273 318 P HA -0.189 nan 4.420 nan 0.000 0.218 318 P C 0.924 178.215 177.300 -0.014 0.000 1.149 318 P CA 1.895 65.068 63.100 0.121 0.000 0.817 318 P CB 0.617 32.393 31.700 0.128 0.000 0.785 319 E N -0.559 119.632 120.200 -0.015 0.000 2.077 319 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 319 E C 1.850 178.220 176.600 -0.385 0.000 0.989 319 E CA 0.876 57.196 56.400 -0.133 0.000 0.800 319 E CB -1.181 28.547 29.700 0.047 0.000 0.746 319 E HN 0.263 nan 8.360 nan 0.000 0.452 320 F N 0.940 120.264 119.950 -1.042 0.000 2.069 320 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 320 F C 1.788 177.284 175.800 -0.507 0.000 1.113 320 F CA 1.260 58.656 58.000 -1.007 0.000 1.214 320 F CB -0.013 37.952 39.000 -1.725 0.000 0.978 320 F HN -0.047 nan 8.300 nan 0.000 0.474 321 I N 1.090 121.402 120.570 -0.430 0.000 2.226 321 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 321 I C 2.790 178.732 176.117 -0.292 0.000 1.100 321 I CA 1.482 62.557 61.300 -0.375 0.000 1.374 321 I CB -2.156 35.757 38.000 -0.145 0.000 1.057 321 I HN 0.305 nan 8.210 nan 0.000 0.413 322 A N 0.591 123.283 122.820 -0.213 0.000 1.972 322 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 322 A C 2.426 179.889 177.584 -0.201 0.000 1.169 322 A CA 1.259 53.200 52.037 -0.160 0.000 0.635 322 A CB -0.534 18.398 19.000 -0.113 0.000 0.810 322 A HN 0.351 nan 8.150 nan 0.000 0.446 323 R N -0.858 119.474 120.500 -0.280 0.000 2.193 323 R HA 0.176 4.516 4.340 -0.001 0.000 0.213 323 R C 0.024 176.188 176.300 -0.226 0.000 1.055 323 R CA -0.119 55.789 56.100 -0.320 0.000 0.995 323 R CB -0.334 29.660 30.300 -0.509 0.000 0.893 323 R HN 0.426 nan 8.270 nan 0.000 0.459 324 L N 2.643 123.723 121.223 -0.239 0.000 2.506 324 L HA 0.062 4.401 4.340 -0.001 0.000 0.281 324 L C -1.911 174.897 176.870 -0.104 0.000 1.228 324 L CA -1.664 53.069 54.840 -0.178 0.000 0.850 324 L CB -0.144 41.722 42.059 -0.322 0.000 1.110 324 L HN -0.166 nan 8.230 nan 0.000 0.496 325 P HA -0.010 nan 4.420 nan 0.000 0.264 325 P C -0.546 176.728 177.300 -0.043 0.000 1.183 325 P CA -0.158 62.917 63.100 -0.041 0.000 0.763 325 P CB 0.470 32.158 31.700 -0.019 0.000 0.807 326 A N 3.868 126.665 122.820 -0.038 0.000 2.567 326 A HA -0.034 4.285 4.320 -0.001 0.000 0.240 326 A C 0.878 178.453 177.584 -0.014 0.000 1.053 326 A CA 0.310 52.331 52.037 -0.027 0.000 0.755 326 A CB -0.753 18.233 19.000 -0.024 0.000 0.978 326 A HN 0.701 nan 8.150 nan 0.000 0.507 327 K N -0.863 119.535 120.400 -0.004 0.000 3.193 327 K HA -0.218 4.101 4.320 -0.001 0.000 0.294 327 K C -0.065 176.541 176.600 0.010 0.000 1.185 327 K CA 0.921 57.212 56.287 0.007 0.000 0.866 327 K CB -1.810 30.692 32.500 0.003 0.000 1.227 327 K HN 0.636 nan 8.250 nan 0.000 0.467 328 L N 1.832 123.057 121.223 0.002 0.000 2.477 328 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 328 L C -2.100 174.789 176.870 0.031 0.000 1.157 328 L CA -1.279 53.565 54.840 0.007 0.000 0.889 328 L CB 0.175 42.225 42.059 -0.015 0.000 1.158 328 L HN -0.143 nan 8.230 nan 0.000 0.473 329 P HA 0.291 nan 4.420 nan 0.000 0.271 329 P C -1.013 176.352 177.300 0.109 0.000 1.216 329 P CA 0.184 63.336 63.100 0.086 0.000 0.776 329 P CB 0.584 32.331 31.700 0.078 0.000 0.881 330 I N 1.660 122.329 120.570 0.165 0.000 2.433 330 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 330 I C 0.115 176.366 176.117 0.223 0.000 1.001 330 I CA -0.229 61.178 61.300 0.178 0.000 1.119 330 I CB 1.897 39.977 38.000 0.135 0.000 1.289 330 I HN 0.137 nan 8.210 nan 0.000 0.438 331 T N 5.371 120.054 114.554 0.215 0.000 2.771 331 T HA 0.413 4.763 4.350 -0.001 0.000 0.281 331 T C -0.168 174.624 174.700 0.154 0.000 0.982 331 T CA -0.501 61.714 62.100 0.192 0.000 0.978 331 T CB 1.518 70.532 68.868 0.243 0.000 0.930 331 T HN 0.170 nan 8.240 nan 0.000 0.447 332 V N 4.460 124.433 119.914 0.097 0.000 2.385 332 V HA 0.288 4.407 4.120 -0.001 0.000 0.269 332 V C 0.057 176.118 176.094 -0.054 0.000 1.043 332 V CA -0.595 61.724 62.300 0.032 0.000 0.906 332 V CB 1.016 32.852 31.823 0.021 0.000 0.995 332 V HN 0.696 nan 8.190 nan 0.000 0.467 333 V N 6.434 126.281 119.914 -0.112 0.000 2.313 333 V HA 0.413 4.532 4.120 -0.001 0.000 0.278 333 V C 0.362 176.356 176.094 -0.167 0.000 1.017 333 V CA -0.758 61.478 62.300 -0.107 0.000 0.823 333 V CB 1.070 32.858 31.823 -0.058 0.000 1.010 333 V HN 0.782 nan 8.190 nan 0.000 0.443 334 R N 3.465 123.885 120.500 -0.132 0.000 2.248 334 R HA 0.293 4.632 4.340 -0.001 0.000 0.337 334 R C -0.072 176.170 176.300 -0.096 0.000 1.106 334 R CA -0.356 55.666 56.100 -0.131 0.000 0.959 334 R CB 0.431 30.669 30.300 -0.103 0.000 1.075 334 R HN 0.660 nan 8.270 nan 0.000 0.480 335 N N 1.531 120.170 118.700 -0.102 0.000 2.413 335 N HA 0.079 4.819 4.740 -0.001 0.000 0.266 335 N C -0.330 175.142 175.510 -0.063 0.000 1.238 335 N CA -0.194 52.811 53.050 -0.074 0.000 0.972 335 N CB 0.594 39.037 38.487 -0.074 0.000 1.210 335 N HN 0.411 nan 8.380 nan 0.000 0.547 336 K N -1.016 119.355 120.400 -0.049 0.000 3.251 336 K HA -0.197 4.123 4.320 -0.001 0.000 0.282 336 K C 0.567 177.144 176.600 -0.038 0.000 1.201 336 K CA 0.556 56.818 56.287 -0.042 0.000 0.827 336 K CB -2.066 30.407 32.500 -0.045 0.000 1.286 336 K HN 0.524 nan 8.250 nan 0.000 0.503 337 A N 1.958 124.756 122.820 -0.036 0.000 1.986 337 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 337 A C 1.989 179.558 177.584 -0.026 0.000 1.171 337 A CA 2.122 54.140 52.037 -0.031 0.000 0.640 337 A CB -0.367 18.615 19.000 -0.029 0.000 0.811 337 A HN 0.652 nan 8.150 nan 0.000 0.451 338 D N 0.279 120.664 120.400 -0.024 0.000 2.221 338 D HA -0.182 4.457 4.640 -0.001 0.000 0.204 338 D C 1.653 177.941 176.300 -0.020 0.000 0.982 338 D CA 1.543 55.531 54.000 -0.020 0.000 0.857 338 D CB -0.463 40.325 40.800 -0.019 0.000 0.934 338 D HN 0.585 nan 8.370 nan 0.000 0.475 339 I N 0.787 121.343 120.570 -0.023 0.000 2.628 339 I HA -0.128 4.042 4.170 -0.001 0.000 0.255 339 I C 2.619 178.723 176.117 -0.022 0.000 1.119 339 I CA 1.319 62.605 61.300 -0.022 0.000 1.448 339 I CB -0.328 37.657 38.000 -0.025 0.000 1.133 339 I HN 0.081 nan 8.210 nan 0.000 0.438 340 T N -1.612 112.927 114.554 -0.025 0.000 2.942 340 T HA 0.094 4.444 4.350 -0.001 0.000 0.265 340 T C 1.703 176.391 174.700 -0.020 0.000 1.062 340 T CA 0.830 62.916 62.100 -0.024 0.000 1.139 340 T CB -0.072 68.779 68.868 -0.029 0.000 0.883 340 T HN 0.523 nan 8.240 nan 0.000 0.468 341 G N 1.257 110.046 108.800 -0.020 0.000 2.141 341 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 341 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 341 G C -0.237 174.653 174.900 -0.016 0.000 0.982 341 G CA 0.068 45.158 45.100 -0.016 0.000 0.662 341 G HN 0.687 nan 8.290 nan 0.000 0.527 342 E N 0.932 121.120 120.200 -0.020 0.000 2.415 342 E HA 0.326 4.676 4.350 -0.001 0.000 0.262 342 E C 0.599 177.189 176.600 -0.018 0.000 1.038 342 E CA 0.565 56.953 56.400 -0.020 0.000 0.921 342 E CB 0.357 30.042 29.700 -0.025 0.000 0.950 342 E HN 0.206 nan 8.360 nan 0.000 0.438 343 T N 3.415 117.959 114.554 -0.016 0.000 2.853 343 T HA 0.114 4.464 4.350 -0.001 0.000 0.298 343 T C 0.302 174.992 174.700 -0.017 0.000 0.978 343 T CA -0.197 61.894 62.100 -0.014 0.000 1.152 343 T CB -0.002 68.860 68.868 -0.011 0.000 0.914 343 T HN 0.212 nan 8.240 nan 0.000 0.539 344 L N 3.105 124.318 121.223 -0.016 0.000 2.417 344 L HA 0.615 4.955 4.340 -0.001 0.000 0.268 344 L C 1.183 178.044 176.870 -0.016 0.000 1.158 344 L CA 0.088 54.918 54.840 -0.017 0.000 0.819 344 L CB 0.293 42.343 42.059 -0.014 0.000 1.112 344 L HN 0.975 nan 8.230 nan 0.000 0.458 348 E N -0.552 119.651 120.200 0.004 0.000 2.314 348 E HA 0.668 5.017 4.350 -0.001 0.000 0.272 348 E C -2.138 174.485 176.600 0.038 0.000 0.884 348 E CA -0.884 55.529 56.400 0.021 0.000 0.753 348 E CB 2.516 32.225 29.700 0.014 0.000 1.213 348 E HN 0.638 nan 8.360 nan 0.000 0.432 349 V N 5.289 125.248 119.914 0.075 0.000 2.569 349 V HA 0.308 4.427 4.120 -0.001 0.000 0.301 349 V C -0.081 176.084 176.094 0.118 0.000 1.044 349 V CA -0.236 62.119 62.300 0.092 0.000 0.874 349 V CB 1.311 33.195 31.823 0.102 0.000 1.002 349 V HN 1.012 nan 8.190 nan 0.000 0.424 350 N N 4.702 123.440 118.700 0.063 0.000 2.710 350 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 350 N C 1.074 176.505 175.510 -0.131 0.000 1.059 350 N CA 1.134 54.195 53.050 0.018 0.000 0.720 350 N CB -0.722 37.824 38.487 0.097 0.000 0.983 350 N HN 1.853 nan 8.380 nan 0.000 0.544 351 G N -0.939 107.799 108.800 -0.104 0.000 2.205 351 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.261 351 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.261 351 G C -0.135 174.655 174.900 -0.183 0.000 0.980 351 G CA 0.595 45.600 45.100 -0.158 0.000 0.632 351 G HN 0.720 nan 8.290 nan 0.000 0.533 352 H N 1.049 120.147 119.070 0.047 0.000 2.580 352 H HA 0.592 5.147 4.556 -0.001 0.000 0.322 352 H C 0.909 176.258 175.328 0.034 0.000 1.082 352 H CA 0.113 56.196 56.048 0.058 0.000 1.383 352 H CB 1.252 31.064 29.762 0.084 0.000 1.450 352 H HN 0.555 nan 8.280 nan 0.000 0.505 353 A N 3.529 126.434 122.820 0.143 0.000 2.511 353 A HA 0.239 4.558 4.320 -0.001 0.000 0.242 353 A C -0.093 177.491 177.584 -0.000 0.000 1.069 353 A CA -0.092 51.951 52.037 0.010 0.000 0.763 353 A CB -0.143 18.796 19.000 -0.102 0.000 1.001 353 A HN 0.503 nan 8.150 nan 0.000 0.498 354 L N 3.605 124.799 121.223 -0.049 0.000 2.409 354 L HA 0.740 5.080 4.340 -0.001 0.000 0.272 354 L C -1.017 175.807 176.870 -0.076 0.000 0.980 354 L CA -0.131 54.686 54.840 -0.039 0.000 0.826 354 L CB 1.374 43.431 42.059 -0.004 0.000 1.268 354 L HN 0.604 nan 8.230 nan 0.000 0.407 355 I N 4.589 125.112 120.570 -0.077 0.000 2.498 355 I HA 0.521 4.690 4.170 -0.001 0.000 0.290 355 I C -0.443 175.640 176.117 -0.057 0.000 1.032 355 I CA -0.773 60.484 61.300 -0.072 0.000 1.073 355 I CB 2.048 40.001 38.000 -0.078 0.000 1.251 355 I HN 0.537 nan 8.210 nan 0.000 0.426 356 R N 6.272 126.744 120.500 -0.046 0.000 2.343 356 R HA 0.746 5.085 4.340 -0.001 0.000 0.320 356 R C -1.212 175.066 176.300 -0.036 0.000 0.956 356 R CA -0.565 55.508 56.100 -0.044 0.000 0.836 356 R CB 1.440 31.718 30.300 -0.038 0.000 1.151 356 R HN 0.469 nan 8.270 nan 0.000 0.450 357 L N -1.364 119.837 121.223 -0.038 0.000 2.510 357 L HA 0.706 5.046 4.340 -0.001 0.000 0.252 357 L C -0.646 176.206 176.870 -0.031 0.000 1.091 357 L CA -0.804 54.018 54.840 -0.029 0.000 0.888 357 L CB 1.969 44.014 42.059 -0.023 0.000 1.507 357 L HN 0.309 nan 8.230 nan 0.000 0.407 358 S N -0.702 114.983 115.700 -0.025 0.000 2.707 358 S HA 0.738 5.207 4.470 -0.001 0.000 0.312 358 S C 0.677 175.264 174.600 -0.021 0.000 1.116 358 S CA 0.024 58.209 58.200 -0.025 0.000 1.078 358 S CB 1.188 64.375 63.200 -0.022 0.000 0.997 358 S HN 1.097 nan 8.310 nan 0.000 0.477 359 A N 4.977 127.783 122.820 -0.023 0.000 1.969 359 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 359 A C 2.039 179.613 177.584 -0.018 0.000 1.169 359 A CA 1.239 53.264 52.037 -0.020 0.000 0.635 359 A CB -0.377 18.610 19.000 -0.022 0.000 0.810 359 A HN 0.832 nan 8.150 nan 0.000 0.445 360 R N -0.295 120.193 120.500 -0.019 0.000 2.075 360 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 360 R C 2.110 178.401 176.300 -0.014 0.000 1.126 360 R CA 2.091 58.181 56.100 -0.017 0.000 0.963 360 R CB -0.282 30.007 30.300 -0.018 0.000 0.858 360 R HN 0.636 nan 8.270 nan 0.000 0.435 361 T N -4.443 110.102 114.554 -0.015 0.000 3.044 361 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 361 T C 1.359 176.052 174.700 -0.011 0.000 1.081 361 T CA 0.457 62.550 62.100 -0.012 0.000 1.040 361 T CB 0.848 69.709 68.868 -0.013 0.000 0.962 361 T HN 0.415 nan 8.240 nan 0.000 0.506 362 G N 1.576 110.368 108.800 -0.012 0.000 2.234 362 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 362 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 362 G C -0.055 174.840 174.900 -0.009 0.000 0.987 362 G CA 0.030 45.124 45.100 -0.010 0.000 0.625 362 G HN 0.603 nan 8.290 nan 0.000 0.532 363 E N 0.922 121.115 120.200 -0.011 0.000 2.491 363 E HA 0.358 4.708 4.350 -0.001 0.000 0.250 363 E C 1.356 177.950 176.600 -0.011 0.000 1.061 363 E CA 1.253 57.647 56.400 -0.010 0.000 0.942 363 E CB 0.076 29.768 29.700 -0.012 0.000 0.957 363 E HN 1.459 nan 8.360 nan 0.000 0.480 364 G N 2.171 110.966 108.800 -0.008 0.000 2.179 364 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.220 364 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.220 364 G C 0.945 175.844 174.900 -0.003 0.000 0.990 364 G CA 0.126 45.222 45.100 -0.008 0.000 0.646 364 G HN 0.435 nan 8.290 nan 0.000 0.517 365 V N 2.140 122.053 119.914 -0.001 0.000 2.719 365 V HA -0.025 4.094 4.120 -0.001 0.000 0.252 365 V C 2.717 178.817 176.094 0.011 0.000 1.065 365 V CA 2.397 64.699 62.300 0.004 0.000 1.086 365 V CB -0.265 31.557 31.823 -0.002 0.000 0.700 365 V HN 0.632 nan 8.190 nan 0.000 0.467 366 D N 0.700 121.105 120.400 0.009 0.000 2.144 366 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 366 D C 2.024 178.339 176.300 0.025 0.000 0.984 366 D CA 1.234 55.242 54.000 0.013 0.000 0.834 366 D CB -0.896 39.909 40.800 0.009 0.000 0.955 366 D HN 0.337 nan 8.370 nan 0.000 0.465 367 V N 0.678 120.606 119.914 0.023 0.000 2.392 367 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 367 V C 2.549 178.680 176.094 0.063 0.000 1.059 367 V CA 1.354 63.673 62.300 0.033 0.000 1.051 367 V CB -0.626 31.204 31.823 0.012 0.000 0.658 367 V HN 0.151 nan 8.190 nan 0.000 0.455 368 L N 0.229 121.486 121.223 0.057 0.000 2.046 368 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 368 L C 2.603 179.540 176.870 0.112 0.000 1.077 368 L CA 1.877 56.777 54.840 0.101 0.000 0.747 368 L CB -0.646 41.453 42.059 0.067 0.000 0.896 368 L HN 0.185 nan 8.230 nan 0.000 0.432 369 R N -0.388 120.148 120.500 0.061 0.000 2.080 369 R HA -0.156 4.183 4.340 -0.001 0.000 0.236 369 R C 2.051 178.376 176.300 0.042 0.000 1.137 369 R CA 1.605 57.727 56.100 0.038 0.000 0.943 369 R CB -0.782 29.529 30.300 0.017 0.000 0.846 369 R HN 0.476 nan 8.270 nan 0.000 0.431 370 N N 0.337 119.070 118.700 0.055 0.000 2.104 370 N HA -0.199 4.541 4.740 -0.001 0.000 0.190 370 N C 1.694 177.249 175.510 0.075 0.000 1.024 370 N CA 1.478 54.560 53.050 0.054 0.000 0.853 370 N CB -0.710 37.809 38.487 0.053 0.000 1.008 370 N HN 0.373 nan 8.380 nan 0.000 0.424 371 H N 1.189 120.268 119.070 0.016 0.000 2.319 371 H HA -0.013 4.543 4.556 -0.001 0.000 0.297 371 H C 2.061 177.404 175.328 0.024 0.000 1.097 371 H CA 1.600 57.661 56.048 0.021 0.000 1.285 371 H CB -0.560 29.216 29.762 0.023 0.000 1.368 371 H HN 0.127 nan 8.280 nan 0.000 0.495 372 L N 0.043 121.150 121.223 -0.193 0.000 2.046 372 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 372 L C 2.810 179.600 176.870 -0.134 0.000 1.077 372 L CA 1.832 56.537 54.840 -0.226 0.000 0.747 372 L CB -0.481 41.529 42.059 -0.082 0.000 0.896 372 L HN 0.307 nan 8.230 nan 0.000 0.432 373 K N -0.314 120.049 120.400 -0.062 0.000 2.057 373 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 373 K C 2.288 178.868 176.600 -0.033 0.000 1.049 373 K CA 1.390 57.660 56.287 -0.030 0.000 0.931 373 K CB -0.042 32.457 32.500 -0.002 0.000 0.714 373 K HN 0.214 nan 8.250 nan 0.000 0.440 374 Q N 1.239 121.019 119.800 -0.032 0.000 2.083 374 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 374 Q C 0.719 176.698 176.000 -0.034 0.000 0.969 374 Q CA 1.384 57.179 55.803 -0.012 0.000 0.838 374 Q CB -0.177 28.578 28.738 0.028 0.000 0.900 374 Q HN 0.354 nan 8.270 nan 0.000 0.436 375 S N 0.000 115.636 115.700 -0.106 0.000 2.498 375 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 375 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 375 S CB 0.000 63.047 63.200 -0.254 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517