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 3i38_1_A DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVS KTHTGDLFAV IKIVXPTKPD EKARELWQQL AAAEASFDPR DATA SEQUENCE KTW 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 200 H HA 0.000 nan 4.556 nan 0.000 0.296 200 H C 0.000 175.309 175.328 -0.032 0.000 0.993 200 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 200 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 201 P HA 0.072 nan 4.420 nan 0.000 0.265 201 P C 0.667 177.956 177.300 -0.019 0.000 1.193 201 P CA -0.406 62.725 63.100 0.052 0.000 0.765 201 P CB 0.911 32.656 31.700 0.075 0.000 0.823 202 L N 1.505 122.641 121.223 -0.144 0.000 2.375 202 L HA 0.183 4.506 4.340 -0.028 0.000 0.215 202 L C 0.517 177.076 176.870 -0.519 0.000 1.108 202 L CA 0.974 55.554 54.840 -0.434 0.000 0.830 202 L CB -0.725 40.835 42.059 -0.832 0.000 0.959 202 L HN 0.299 nan 8.230 nan 0.000 0.457 203 F N -0.994 118.980 119.950 0.038 0.000 2.458 203 F HA 0.407 4.919 4.527 -0.024 0.000 0.336 203 F C 0.229 176.052 175.800 0.038 0.000 1.114 203 F CA -1.485 56.539 58.000 0.040 0.000 0.987 203 F CB 0.995 40.020 39.000 0.041 0.000 1.130 203 F HN -0.259 nan 8.300 nan 0.000 0.458 204 D N 2.614 123.137 120.400 0.205 0.000 2.210 204 D HA 0.380 5.003 4.640 -0.028 0.000 0.249 204 D C -0.626 175.757 176.300 0.138 0.000 1.078 204 D CA -0.238 53.839 54.000 0.128 0.000 0.875 204 D CB 0.916 41.765 40.800 0.081 0.000 1.175 204 D HN 0.161 nan 8.370 nan 0.000 0.440 205 I N 3.632 124.259 120.570 0.096 0.000 2.353 205 I HA 0.278 4.431 4.170 -0.028 0.000 0.293 205 I C -0.302 175.845 176.117 0.049 0.000 0.992 205 I CA -0.788 60.557 61.300 0.075 0.000 1.268 205 I CB 1.154 39.183 38.000 0.049 0.000 1.387 205 I HN 0.158 nan 8.210 nan 0.000 0.478 206 V N 5.456 125.400 119.914 0.051 0.000 2.501 206 V HA 0.592 4.695 4.120 -0.028 0.000 0.277 206 V C 0.658 176.760 176.094 0.014 0.000 1.004 206 V CA -0.079 62.236 62.300 0.025 0.000 0.862 206 V CB 0.688 32.526 31.823 0.025 0.000 1.035 206 V HN 1.151 nan 8.190 nan 0.000 0.448 207 G N 3.780 112.550 108.800 -0.049 0.000 2.591 207 G HA2 -0.304 3.639 3.960 -0.028 0.000 0.298 207 G HA3 -0.304 3.639 3.960 -0.028 0.000 0.298 207 G C 0.578 175.376 174.900 -0.170 0.000 1.195 207 G CA 0.746 45.753 45.100 -0.156 0.000 0.989 207 G HN 0.725 nan 8.290 nan 0.000 0.551 208 H N 2.053 121.174 119.070 0.084 0.000 2.548 208 H HA 0.148 4.687 4.556 -0.028 0.000 0.265 208 H C 0.917 176.318 175.328 0.122 0.000 0.969 208 H CA 0.772 56.893 56.048 0.122 0.000 1.155 208 H CB -0.027 29.874 29.762 0.232 0.000 1.394 208 H HN 0.269 nan 8.280 nan 0.000 0.570 209 N N 0.980 119.816 118.700 0.226 0.000 2.489 209 N HA 0.323 5.047 4.740 -0.028 0.000 0.284 209 N C -0.037 175.580 175.510 0.177 0.000 1.158 209 N CA -0.359 52.826 53.050 0.225 0.000 0.965 209 N CB 2.007 40.705 38.487 0.351 0.000 1.195 209 N HN 0.048 nan 8.380 nan 0.000 0.506 210 L N 0.116 121.449 121.223 0.183 0.000 2.319 210 L HA 0.539 4.862 4.340 -0.028 0.000 0.267 210 L C 0.095 177.137 176.870 0.287 0.000 1.011 210 L CA -0.630 54.320 54.840 0.184 0.000 0.818 210 L CB 1.840 43.947 42.059 0.080 0.000 1.316 210 L HN 0.432 nan 8.230 nan 0.000 0.432 211 E N 1.827 122.199 120.200 0.286 0.000 2.290 211 E HA 0.557 4.891 4.350 -0.028 0.000 0.274 211 E C -1.797 174.938 176.600 0.225 0.000 0.889 211 E CA -0.518 56.039 56.400 0.261 0.000 0.760 211 E CB 3.126 32.923 29.700 0.162 0.000 1.206 211 E HN 0.498 nan 8.360 nan 0.000 0.419 212 I N 3.670 124.348 120.570 0.180 0.000 2.686 212 I HA 0.361 4.514 4.170 -0.028 0.000 0.295 212 I C -1.049 175.085 176.117 0.029 0.000 1.114 212 I CA -1.038 60.297 61.300 0.057 0.000 1.038 212 I CB 1.858 39.864 38.000 0.010 0.000 1.238 212 I HN 0.322 nan 8.210 nan 0.000 0.420 213 V N 7.189 127.090 119.914 -0.021 0.000 2.479 213 V HA 0.045 4.148 4.120 -0.028 0.000 0.281 213 V C 0.016 176.096 176.094 -0.023 0.000 1.031 213 V CA -0.237 62.052 62.300 -0.019 0.000 1.038 213 V CB 0.984 32.785 31.823 -0.035 0.000 0.981 213 V HN 0.401 nan 8.190 nan 0.000 0.478 214 L N 10.231 131.450 121.223 -0.007 0.000 2.288 214 L HA 0.537 4.860 4.340 -0.028 0.000 0.283 214 L C -2.365 174.489 176.870 -0.027 0.000 1.072 214 L CA -2.117 52.716 54.840 -0.011 0.000 0.862 214 L CB 0.924 42.987 42.059 0.006 0.000 1.245 214 L HN 0.380 nan 8.230 nan 0.000 0.432 215 P HA 0.277 nan 4.420 nan 0.000 0.282 215 P C -1.085 176.175 177.300 -0.067 0.000 1.262 215 P CA 0.071 63.141 63.100 -0.049 0.000 0.773 215 P CB 0.767 32.441 31.700 -0.044 0.000 0.879 216 L N 2.172 123.339 121.223 -0.094 0.000 2.365 216 L HA 0.695 5.018 4.340 -0.028 0.000 0.273 216 L C 0.501 177.229 176.870 -0.237 0.000 1.000 216 L CA -1.240 53.514 54.840 -0.142 0.000 0.819 216 L CB 2.115 44.102 42.059 -0.121 0.000 1.284 216 L HN 0.306 nan 8.230 nan 0.000 0.418 217 A N 3.848 126.431 122.820 -0.396 0.000 2.351 217 A HA 0.462 4.765 4.320 -0.028 0.000 0.257 217 A C -1.653 175.486 177.584 -0.742 0.000 1.087 217 A CA -1.144 50.453 52.037 -0.734 0.000 0.798 217 A CB 0.005 18.218 19.000 -1.311 0.000 1.033 217 A HN 0.609 nan 8.150 nan 0.000 0.488 218 P HA -0.180 nan 4.420 nan 0.000 0.216 218 P C 1.134 178.334 177.300 -0.166 0.000 1.150 218 P CA 1.991 64.948 63.100 -0.238 0.000 0.837 218 P CB -0.264 31.481 31.700 0.074 0.000 0.786 219 W N 1.175 122.496 121.300 0.035 0.000 2.392 219 W HA -0.013 4.662 4.660 0.025 0.000 0.279 219 W C 1.703 178.217 176.519 -0.008 0.000 1.225 219 W CA 0.681 58.018 57.345 -0.014 0.000 1.233 219 W CB -1.785 27.643 29.460 -0.053 0.000 1.122 219 W HN -0.000 nan 8.180 nan 0.000 0.561 220 E N 1.006 121.083 120.200 -0.206 0.000 2.072 220 E HA -0.139 4.194 4.350 -0.028 0.000 0.191 220 E C 2.539 179.108 176.600 -0.052 0.000 0.985 220 E CA 1.362 57.715 56.400 -0.079 0.000 0.801 220 E CB -0.455 29.153 29.700 -0.153 0.000 0.750 220 E HN 0.348 nan 8.360 nan 0.000 0.452 221 A N 1.569 124.335 122.820 -0.088 0.000 1.877 221 A HA -0.100 4.204 4.320 -0.028 0.000 0.216 221 A C 2.386 179.953 177.584 -0.028 0.000 1.186 221 A CA 1.709 53.713 52.037 -0.055 0.000 0.620 221 A CB -0.623 18.336 19.000 -0.067 0.000 0.822 221 A HN 0.286 nan 8.150 nan 0.000 0.443 222 A N -0.519 122.295 122.820 -0.010 0.000 1.873 222 A HA 0.047 4.350 4.320 -0.028 0.000 0.215 222 A C 2.109 179.702 177.584 0.015 0.000 1.186 222 A CA 1.475 53.513 52.037 0.002 0.000 0.616 222 A CB -0.489 18.527 19.000 0.028 0.000 0.823 222 A HN 0.451 nan 8.150 nan 0.000 0.442 223 L N -1.516 119.732 121.223 0.042 0.000 2.375 223 L HA 0.289 4.613 4.340 -0.028 0.000 0.215 223 L C 1.242 178.129 176.870 0.028 0.000 1.108 223 L CA 0.422 55.287 54.840 0.042 0.000 0.830 223 L CB -0.608 41.496 42.059 0.076 0.000 0.959 223 L HN 0.644 nan 8.230 nan 0.000 0.457 224 G N -0.053 108.760 108.800 0.021 0.000 2.699 224 G HA2 0.205 4.149 3.960 -0.028 0.000 0.686 224 G HA3 0.205 4.149 3.960 -0.028 0.000 0.686 224 G C -0.842 174.071 174.900 0.023 0.000 1.301 224 G CA -0.491 44.617 45.100 0.013 0.000 0.816 224 G HN 0.570 nan 8.290 nan 0.000 0.595 225 A N 0.384 123.214 122.820 0.016 0.000 2.566 225 A HA 0.849 5.152 4.320 -0.028 0.000 0.290 225 A C -0.770 176.823 177.584 0.015 0.000 1.071 225 A CA -0.354 51.697 52.037 0.022 0.000 0.658 225 A CB 1.213 20.228 19.000 0.025 0.000 1.285 225 A HN 1.100 nan 8.150 nan 0.000 0.427 226 K N 0.928 121.338 120.400 0.017 0.000 2.339 226 K HA 0.609 4.912 4.320 -0.028 0.000 0.264 226 K C -1.173 175.436 176.600 0.015 0.000 0.986 226 K CA -0.528 55.767 56.287 0.013 0.000 0.866 226 K CB 2.015 34.522 32.500 0.012 0.000 1.103 226 K HN 0.399 nan 8.250 nan 0.000 0.441 227 V N 1.951 121.872 119.914 0.012 0.000 2.667 227 V HA 0.303 4.407 4.120 -0.028 0.000 0.308 227 V C 0.026 176.129 176.094 0.014 0.000 1.048 227 V CA -0.822 61.486 62.300 0.012 0.000 0.928 227 V CB 2.032 33.859 31.823 0.008 0.000 1.004 227 V HN 0.715 nan 8.190 nan 0.000 0.444 228 T N 3.570 118.134 114.554 0.016 0.000 2.743 228 T HA 0.509 4.842 4.350 -0.028 0.000 0.293 228 T C -0.278 174.437 174.700 0.024 0.000 0.945 228 T CA -0.223 61.889 62.100 0.020 0.000 1.030 228 T CB 0.993 69.873 68.868 0.019 0.000 0.912 228 T HN 0.387 nan 8.240 nan 0.000 0.483 229 V N 7.152 127.087 119.914 0.033 0.000 2.459 229 V HA 0.427 4.530 4.120 -0.028 0.000 0.295 229 V C -2.027 174.117 176.094 0.082 0.000 1.029 229 V CA -2.293 60.037 62.300 0.050 0.000 0.874 229 V CB 1.527 33.385 31.823 0.057 0.000 0.985 229 V HN 0.689 nan 8.190 nan 0.000 0.438 230 P HA 0.366 nan 4.420 nan 0.000 0.274 230 P C -0.375 177.139 177.300 0.357 0.000 1.231 230 P CA 0.038 63.246 63.100 0.181 0.000 0.790 230 P CB 1.134 32.918 31.700 0.139 0.000 0.951 231 T N 0.922 115.649 114.554 0.289 0.000 2.838 231 T HA 0.314 4.647 4.350 -0.028 0.000 0.292 231 T C 1.323 175.996 174.700 -0.045 0.000 1.113 231 T CA -0.649 61.499 62.100 0.080 0.000 1.008 231 T CB 0.829 69.692 68.868 -0.009 0.000 1.259 231 T HN 0.178 nan 8.240 nan 0.000 0.520 232 L N 0.364 121.397 121.223 -0.317 0.000 2.622 232 L HA 0.120 4.443 4.340 -0.028 0.000 0.233 232 L C 1.445 178.270 176.870 -0.075 0.000 1.156 232 L CA 1.177 55.889 54.840 -0.213 0.000 0.866 232 L CB -0.310 41.590 42.059 -0.266 0.000 0.980 232 L HN 0.462 nan 8.230 nan 0.000 0.448 233 K N -0.285 120.084 120.400 -0.051 0.000 3.668 233 K HA 0.191 4.494 4.320 -0.028 0.000 0.305 233 K C -0.328 176.273 176.600 0.002 0.000 1.158 233 K CA -0.570 55.704 56.287 -0.022 0.000 1.442 233 K CB 0.363 32.842 32.500 -0.034 0.000 3.241 233 K HN -0.077 nan 8.250 nan 0.000 0.985 234 E N 1.764 121.962 120.200 -0.003 0.000 2.249 234 E HA 0.209 4.542 4.350 -0.028 0.000 0.280 234 E C -0.624 175.987 176.600 0.019 0.000 1.016 234 E CA -0.725 55.680 56.400 0.009 0.000 0.830 234 E CB 1.307 31.007 29.700 0.001 0.000 1.081 234 E HN 0.300 nan 8.360 nan 0.000 0.395 235 S N 2.287 118.006 115.700 0.031 0.000 2.563 235 S HA 0.297 4.750 4.470 -0.028 0.000 0.284 235 S C 0.403 175.017 174.600 0.025 0.000 1.331 235 S CA -0.622 57.602 58.200 0.041 0.000 1.047 235 S CB -0.237 62.986 63.200 0.039 0.000 0.859 235 S HN 0.615 nan 8.310 nan 0.000 0.514 236 I N -0.581 120.005 120.570 0.027 0.000 3.133 236 I HA 0.798 4.952 4.170 -0.028 0.000 0.311 236 I C -0.922 175.204 176.117 0.014 0.000 1.072 236 I CA -1.754 59.554 61.300 0.013 0.000 1.015 236 I CB 0.924 38.925 38.000 0.003 0.000 1.233 236 I HN 0.575 nan 8.210 nan 0.000 0.473 237 L N 3.153 124.380 121.223 0.007 0.000 2.287 237 L HA 0.686 5.009 4.340 -0.028 0.000 0.287 237 L C -1.236 175.637 176.870 0.004 0.000 1.022 237 L CA -0.450 54.394 54.840 0.007 0.000 0.814 237 L CB 1.039 43.100 42.059 0.004 0.000 1.217 237 L HN 0.732 nan 8.230 nan 0.000 0.420 238 L N 4.192 125.419 121.223 0.007 0.000 2.362 238 L HA 0.607 4.931 4.340 -0.028 0.000 0.275 238 L C -0.306 176.567 176.870 0.006 0.000 0.998 238 L CA 0.102 54.945 54.840 0.005 0.000 0.820 238 L CB 2.038 44.102 42.059 0.010 0.000 1.270 238 L HN 0.635 nan 8.230 nan 0.000 0.415 239 T N 4.378 118.934 114.554 0.004 0.000 2.749 239 T HA 0.452 4.785 4.350 -0.028 0.000 0.295 239 T C -0.352 174.352 174.700 0.006 0.000 0.936 239 T CA -0.238 61.864 62.100 0.005 0.000 1.060 239 T CB 0.858 69.728 68.868 0.003 0.000 0.904 239 T HN 0.353 nan 8.240 nan 0.000 0.500 240 V N 7.828 127.745 119.914 0.005 0.000 2.350 240 V HA 0.300 4.403 4.120 -0.028 0.000 0.276 240 V C -2.084 174.012 176.094 0.002 0.000 1.028 240 V CA -2.074 60.228 62.300 0.003 0.000 0.860 240 V CB 1.122 32.944 31.823 -0.002 0.000 0.990 240 V HN 0.688 nan 8.190 nan 0.000 0.453 241 P HA 0.256 nan 4.420 nan 0.000 0.272 241 P C -2.630 174.668 177.300 -0.003 0.000 1.223 241 P CA -1.391 61.709 63.100 0.001 0.000 0.784 241 P CB 0.007 31.707 31.700 0.001 0.000 0.923 242 P HA 0.063 nan 4.420 nan 0.000 0.269 242 P C 0.875 178.167 177.300 -0.014 0.000 1.209 242 P CA 0.932 64.029 63.100 -0.005 0.000 0.776 242 P CB 0.139 31.837 31.700 -0.002 0.000 0.876 243 G N 0.821 109.607 108.800 -0.023 0.000 2.148 243 G HA2 -0.244 3.699 3.960 -0.028 0.000 0.254 243 G HA3 -0.244 3.699 3.960 -0.028 0.000 0.254 243 G C 0.358 175.234 174.900 -0.039 0.000 0.981 243 G CA 0.030 45.107 45.100 -0.039 0.000 0.670 243 G HN 0.586 nan 8.290 nan 0.000 0.528 244 S N 0.708 116.390 115.700 -0.030 0.000 2.568 244 S HA 0.425 4.878 4.470 -0.028 0.000 0.282 244 S C 0.458 175.037 174.600 -0.035 0.000 1.338 244 S CA 0.071 58.256 58.200 -0.026 0.000 1.045 244 S CB 1.010 64.198 63.200 -0.019 0.000 0.873 244 S HN 0.461 nan 8.310 nan 0.000 0.516 245 Q N 0.719 120.504 119.800 -0.024 0.000 2.301 245 Q HA 0.554 4.877 4.340 -0.028 0.000 0.267 245 Q C -0.299 175.693 176.000 -0.013 0.000 1.035 245 Q CA -0.792 54.998 55.803 -0.021 0.000 0.856 245 Q CB 1.767 30.498 28.738 -0.012 0.000 1.337 245 Q HN 0.762 nan 8.270 nan 0.000 0.450 246 A N 0.153 122.968 122.820 -0.009 0.000 2.546 246 A HA 0.422 4.725 4.320 -0.028 0.000 0.243 246 A C 1.146 178.727 177.584 -0.005 0.000 1.063 246 A CA 1.077 53.110 52.037 -0.008 0.000 0.757 246 A CB -0.588 18.410 19.000 -0.003 0.000 0.991 246 A HN 1.029 nan 8.150 nan 0.000 0.503 247 G N 0.993 109.790 108.800 -0.006 0.000 2.179 247 G HA2 -0.263 3.681 3.960 -0.028 0.000 0.260 247 G HA3 -0.263 3.681 3.960 -0.028 0.000 0.260 247 G C 0.335 175.236 174.900 0.002 0.000 0.977 247 G CA 0.639 45.736 45.100 -0.004 0.000 0.641 247 G HN 1.093 nan 8.290 nan 0.000 0.533 248 Q N 0.255 120.060 119.800 0.008 0.000 2.332 248 Q HA 0.516 4.839 4.340 -0.028 0.000 0.263 248 Q C 0.602 176.627 176.000 0.042 0.000 0.979 248 Q CA -0.033 55.781 55.803 0.020 0.000 0.885 248 Q CB 0.309 29.057 28.738 0.017 0.000 1.218 248 Q HN 0.465 nan 8.270 nan 0.000 0.405 249 R N 3.773 124.310 120.500 0.063 0.000 2.204 249 R HA 0.307 4.630 4.340 -0.028 0.000 0.341 249 R C -0.896 175.525 176.300 0.202 0.000 1.035 249 R CA -0.285 55.895 56.100 0.134 0.000 0.887 249 R CB 0.509 30.855 30.300 0.077 0.000 1.114 249 R HN 0.505 nan 8.270 nan 0.000 0.473 250 L N 3.835 125.166 121.223 0.180 0.000 2.255 250 L HA 0.396 4.719 4.340 -0.028 0.000 0.289 250 L C 0.565 177.489 176.870 0.090 0.000 1.046 250 L CA -0.564 54.349 54.840 0.120 0.000 0.816 250 L CB 0.996 43.093 42.059 0.064 0.000 1.197 250 L HN 0.385 nan 8.230 nan 0.000 0.427 251 R N 3.814 124.324 120.500 0.017 0.000 2.543 251 R HA 0.432 4.755 4.340 -0.028 0.000 0.277 251 R C -0.652 175.521 176.300 -0.212 0.000 1.074 251 R CA 0.024 55.962 56.100 -0.270 0.000 1.076 251 R CB 0.516 30.660 30.300 -0.260 0.000 0.993 251 R HN 0.583 nan 8.270 nan 0.000 0.459 252 I N 5.144 125.539 120.570 -0.292 0.000 2.623 252 I HA 0.189 4.342 4.170 -0.028 0.000 0.275 252 I C -0.242 175.756 176.117 -0.200 0.000 1.108 252 I CA -0.645 60.551 61.300 -0.172 0.000 1.120 252 I CB 1.314 39.250 38.000 -0.107 0.000 1.249 252 I HN 0.515 nan 8.210 nan 0.000 0.500 253 K N 2.956 123.251 120.400 -0.174 0.000 2.518 253 K HA 0.109 4.412 4.320 -0.028 0.000 0.276 253 K C 1.360 177.882 176.600 -0.130 0.000 0.974 253 K CA 1.053 57.247 56.287 -0.155 0.000 0.986 253 K CB 0.315 32.748 32.500 -0.112 0.000 0.901 253 K HN 0.853 nan 8.250 nan 0.000 0.497 254 G N 1.719 110.438 108.800 -0.136 0.000 2.228 254 G HA2 -0.298 3.645 3.960 -0.028 0.000 0.270 254 G HA3 -0.298 3.645 3.960 -0.028 0.000 0.270 254 G C 0.576 175.405 174.900 -0.119 0.000 0.976 254 G CA 0.385 45.408 45.100 -0.129 0.000 0.636 254 G HN 0.526 nan 8.290 nan 0.000 0.542 255 K N 1.232 121.560 120.400 -0.121 0.000 2.469 255 K HA 0.295 4.598 4.320 -0.028 0.000 0.201 255 K C 1.556 178.075 176.600 -0.135 0.000 1.028 255 K CA 0.597 56.812 56.287 -0.120 0.000 1.170 255 K CB 0.267 32.707 32.500 -0.101 0.000 0.874 255 K HN 0.490 nan 8.250 nan 0.000 0.507 256 G N 0.332 109.068 108.800 -0.106 0.000 2.509 256 G HA2 0.315 4.258 3.960 -0.028 0.000 0.269 256 G HA3 0.315 4.258 3.960 -0.028 0.000 0.269 256 G C -0.289 174.573 174.900 -0.063 0.000 1.416 256 G CA -0.773 44.290 45.100 -0.062 0.000 1.052 256 G HN 0.143 nan 8.290 nan 0.000 0.542 257 L N 0.607 121.832 121.223 0.004 0.000 2.477 257 L HA 0.168 4.492 4.340 -0.028 0.000 0.272 257 L C -0.027 176.852 176.870 0.015 0.000 1.157 257 L CA -0.363 54.489 54.840 0.020 0.000 0.889 257 L CB 0.843 42.956 42.059 0.089 0.000 1.158 257 L HN -0.028 nan 8.230 nan 0.000 0.473 258 V N 3.472 123.373 119.914 -0.021 0.000 2.498 258 V HA 0.332 4.435 4.120 -0.028 0.000 0.279 258 V C 0.277 176.367 176.094 -0.005 0.000 1.048 258 V CA -0.013 62.264 62.300 -0.038 0.000 0.967 258 V CB 1.549 33.341 31.823 -0.051 0.000 0.988 258 V HN 0.853 nan 8.190 nan 0.000 0.473 259 S N 3.216 118.909 115.700 -0.011 0.000 2.546 259 S HA 0.358 4.811 4.470 -0.028 0.000 0.274 259 S C 0.474 175.069 174.600 -0.009 0.000 1.121 259 S CA -0.966 57.241 58.200 0.012 0.000 0.887 259 S CB 1.993 65.222 63.200 0.048 0.000 1.094 259 S HN 0.722 nan 8.310 nan 0.000 0.474 260 K N 0.478 120.877 120.400 -0.002 0.000 2.589 260 K HA -0.095 4.209 4.320 -0.028 0.000 0.195 260 K C 1.526 178.123 176.600 -0.006 0.000 1.040 260 K CA 1.113 57.395 56.287 -0.008 0.000 0.950 260 K CB -0.048 32.450 32.500 -0.003 0.000 0.781 260 K HN 0.558 nan 8.250 nan 0.000 0.486 261 T N -1.165 113.390 114.554 0.002 0.000 3.056 261 T HA -0.027 4.307 4.350 -0.028 0.000 0.241 261 T C -0.214 174.507 174.700 0.034 0.000 1.006 261 T CA 0.215 62.322 62.100 0.012 0.000 1.115 261 T CB 0.272 69.150 68.868 0.017 0.000 0.939 261 T HN 0.248 nan 8.240 nan 0.000 0.462 262 H N 0.267 119.257 119.070 -0.132 0.000 3.038 262 H HA 0.416 4.955 4.556 -0.028 0.000 0.362 262 H C -1.803 173.420 175.328 -0.174 0.000 1.167 262 H CA -0.245 55.690 56.048 -0.188 0.000 1.197 262 H CB 1.928 31.492 29.762 -0.330 0.000 1.840 262 H HN 0.096 nan 8.280 nan 0.000 0.540 263 T N 3.454 117.554 114.554 -0.757 0.000 2.786 263 T HA 0.395 4.728 4.350 -0.028 0.000 0.283 263 T C 0.688 175.038 174.700 -0.584 0.000 0.992 263 T CA -0.242 61.574 62.100 -0.473 0.000 0.954 263 T CB 1.328 70.031 68.868 -0.275 0.000 0.934 263 T HN 0.677 nan 8.240 nan 0.000 0.440 264 G N 1.988 110.664 108.800 -0.206 0.000 2.553 264 G HA2 0.488 4.431 3.960 -0.028 0.000 0.278 264 G HA3 0.488 4.431 3.960 -0.028 0.000 0.278 264 G C -0.713 174.154 174.900 -0.056 0.000 1.349 264 G CA -0.464 44.644 45.100 0.012 0.000 1.037 264 G HN 0.576 nan 8.290 nan 0.000 0.508 265 D N -1.425 118.964 120.400 -0.018 0.000 2.414 265 D HA 0.497 5.121 4.640 -0.028 0.000 0.241 265 D C -0.783 175.430 176.300 -0.145 0.000 1.008 265 D CA -0.361 53.542 54.000 -0.161 0.000 1.001 265 D CB 2.354 42.952 40.800 -0.336 0.000 1.277 265 D HN 0.218 nan 8.370 nan 0.000 0.538 266 L N 0.419 121.499 121.223 -0.239 0.000 2.346 266 L HA 0.568 4.891 4.340 -0.028 0.000 0.276 266 L C -1.672 175.054 176.870 -0.240 0.000 1.006 266 L CA -0.407 54.378 54.840 -0.092 0.000 0.817 266 L CB 1.047 43.090 42.059 -0.027 0.000 1.272 266 L HN 0.194 nan 8.230 nan 0.000 0.421 267 F N 3.839 123.833 119.950 0.073 0.000 2.493 267 F HA 0.718 5.226 4.527 -0.031 0.000 0.329 267 F C 0.361 176.199 175.800 0.063 0.000 1.126 267 F CA -0.611 57.424 58.000 0.057 0.000 0.937 267 F CB 1.986 41.014 39.000 0.047 0.000 1.146 267 F HN 0.640 nan 8.300 nan 0.000 0.442 268 A N 3.752 126.692 122.820 0.200 0.000 2.279 268 A HA 0.648 4.951 4.320 -0.028 0.000 0.306 268 A C -0.772 176.884 177.584 0.121 0.000 1.300 268 A CA -0.517 51.596 52.037 0.126 0.000 0.925 268 A CB 0.039 19.084 19.000 0.076 0.000 1.152 268 A HN 0.540 nan 8.150 nan 0.000 0.544 269 V N 5.101 125.071 119.914 0.093 0.000 2.383 269 V HA 0.221 4.325 4.120 -0.028 0.000 0.275 269 V C 0.288 176.397 176.094 0.026 0.000 1.036 269 V CA -0.244 62.092 62.300 0.058 0.000 0.889 269 V CB 1.002 32.849 31.823 0.040 0.000 0.985 269 V HN 0.749 nan 8.190 nan 0.000 0.459 270 I N 5.270 125.850 120.570 0.017 0.000 2.471 270 I HA 0.275 4.429 4.170 -0.028 0.000 0.286 270 I C 0.367 176.475 176.117 -0.014 0.000 1.079 270 I CA 0.278 61.576 61.300 -0.003 0.000 1.398 270 I CB 0.489 38.485 38.000 -0.007 0.000 1.403 270 I HN 0.574 nan 8.210 nan 0.000 0.530 271 K N 7.594 127.979 120.400 -0.025 0.000 2.463 271 K HA 0.431 4.734 4.320 -0.028 0.000 0.255 271 K C -1.099 175.473 176.600 -0.047 0.000 0.942 271 K CA -0.727 55.541 56.287 -0.031 0.000 0.814 271 K CB 1.287 33.769 32.500 -0.031 0.000 1.122 271 K HN 0.408 nan 8.250 nan 0.000 0.425 272 I N 5.696 126.237 120.570 -0.049 0.000 2.416 272 I HA 0.127 4.280 4.170 -0.028 0.000 0.288 272 I C 0.662 176.738 176.117 -0.070 0.000 1.051 272 I CA -0.373 60.885 61.300 -0.070 0.000 1.375 272 I CB 0.719 38.685 38.000 -0.056 0.000 1.407 272 I HN 0.463 nan 8.210 nan 0.000 0.516 276 T N -2.061 112.559 114.554 0.109 0.000 2.667 276 T HA 0.265 4.598 4.350 -0.028 0.000 0.305 276 T C 0.526 175.279 174.700 0.087 0.000 1.022 276 T CA -0.537 61.610 62.100 0.077 0.000 0.995 276 T CB 0.556 69.461 68.868 0.063 0.000 1.026 276 T HN 0.679 nan 8.240 nan 0.000 0.527 277 K N 1.994 122.429 120.400 0.058 0.000 2.511 277 K HA 0.094 4.397 4.320 -0.028 0.000 0.280 277 K C -1.902 174.753 176.600 0.091 0.000 1.008 277 K CA -1.191 55.129 56.287 0.055 0.000 1.050 277 K CB -0.068 32.452 32.500 0.034 0.000 0.889 277 K HN 0.492 nan 8.250 nan 0.000 0.484 278 P HA 0.048 nan 4.420 nan 0.000 0.274 278 P C -1.010 176.359 177.300 0.115 0.000 1.231 278 P CA -0.460 62.744 63.100 0.174 0.000 0.790 278 P CB 0.719 32.606 31.700 0.312 0.000 0.951 279 D N -0.117 120.340 120.400 0.094 0.000 2.414 279 D HA -0.009 4.615 4.640 -0.028 0.000 0.259 279 D C 1.143 177.481 176.300 0.063 0.000 1.269 279 D CA -0.389 53.647 54.000 0.061 0.000 1.028 279 D CB 0.276 41.099 40.800 0.039 0.000 1.093 279 D HN 0.517 nan 8.370 nan 0.000 0.545 280 E N -0.579 119.646 120.200 0.042 0.000 2.038 280 E HA -0.295 4.038 4.350 -0.028 0.000 0.195 280 E C 1.676 178.297 176.600 0.035 0.000 1.000 280 E CA 1.334 57.757 56.400 0.039 0.000 0.803 280 E CB 0.029 29.744 29.700 0.024 0.000 0.750 280 E HN 0.303 nan 8.360 nan 0.000 0.448 281 K N 0.542 120.950 120.400 0.013 0.000 2.057 281 K HA -0.079 4.224 4.320 -0.028 0.000 0.207 281 K C 1.772 178.360 176.600 -0.021 0.000 1.049 281 K CA 1.507 57.787 56.287 -0.011 0.000 0.931 281 K CB -0.515 31.964 32.500 -0.035 0.000 0.714 281 K HN 0.203 nan 8.250 nan 0.000 0.440 282 A N 0.511 123.327 122.820 -0.007 0.000 1.933 282 A HA -0.155 4.148 4.320 -0.028 0.000 0.218 282 A C 2.222 179.870 177.584 0.107 0.000 1.175 282 A CA 1.760 53.779 52.037 -0.030 0.000 0.628 282 A CB -0.544 18.479 19.000 0.038 0.000 0.814 282 A HN 0.375 nan 8.150 nan 0.000 0.444 283 R N -0.365 120.254 120.500 0.199 0.000 2.081 283 R HA -0.163 4.160 4.340 -0.028 0.000 0.235 283 R C 2.226 178.636 176.300 0.184 0.000 1.131 283 R CA 1.698 57.954 56.100 0.261 0.000 0.960 283 R CB -0.250 30.144 30.300 0.156 0.000 0.856 283 R HN 0.725 nan 8.270 nan 0.000 0.436 284 E N 0.205 120.459 120.200 0.089 0.000 2.153 284 E HA -0.186 4.147 4.350 -0.028 0.000 0.194 284 E C 1.831 178.452 176.600 0.035 0.000 0.988 284 E CA 0.958 57.391 56.400 0.055 0.000 0.811 284 E CB 0.049 29.760 29.700 0.020 0.000 0.746 284 E HN 0.396 nan 8.360 nan 0.000 0.466 285 L N -0.865 120.344 121.223 -0.023 0.000 2.131 285 L HA -0.078 4.246 4.340 -0.028 0.000 0.206 285 L C 2.131 178.966 176.870 -0.058 0.000 1.087 285 L CA 0.711 55.486 54.840 -0.109 0.000 0.767 285 L CB -0.391 41.512 42.059 -0.259 0.000 0.917 285 L HN 0.269 nan 8.230 nan 0.000 0.441 286 W N 0.554 121.868 121.300 0.023 0.000 2.363 286 W HA -0.190 4.447 4.660 -0.037 0.000 0.296 286 W C 2.737 179.278 176.519 0.037 0.000 1.212 286 W CA 0.671 58.041 57.345 0.042 0.000 1.260 286 W CB -0.141 29.349 29.460 0.050 0.000 1.131 286 W HN 0.159 nan 8.180 nan 0.000 0.530 287 Q N 0.127 120.086 119.800 0.266 0.000 2.050 287 Q HA -0.268 4.055 4.340 -0.028 0.000 0.202 287 Q C 2.144 178.214 176.000 0.118 0.000 0.980 287 Q CA 1.742 57.641 55.803 0.160 0.000 0.840 287 Q CB -0.541 28.263 28.738 0.110 0.000 0.898 287 Q HN 0.463 nan 8.270 nan 0.000 0.424 288 Q N 0.296 120.148 119.800 0.086 0.000 2.124 288 Q HA -0.135 4.188 4.340 -0.028 0.000 0.202 288 Q C 2.132 178.172 176.000 0.066 0.000 0.977 288 Q CA 0.958 56.794 55.803 0.054 0.000 0.850 288 Q CB -0.092 28.657 28.738 0.018 0.000 0.901 288 Q HN 0.369 nan 8.270 nan 0.000 0.429 289 L N 0.138 121.417 121.223 0.094 0.000 2.056 289 L HA -0.161 4.162 4.340 -0.028 0.000 0.207 289 L C 2.494 179.451 176.870 0.145 0.000 1.078 289 L CA 0.894 55.803 54.840 0.115 0.000 0.749 289 L CB -0.491 41.663 42.059 0.159 0.000 0.901 289 L HN 0.224 nan 8.230 nan 0.000 0.433 290 A N -0.159 122.766 122.820 0.175 0.000 1.902 290 A HA -0.202 4.101 4.320 -0.028 0.000 0.217 290 A C 2.468 180.116 177.584 0.106 0.000 1.181 290 A CA 1.830 53.956 52.037 0.149 0.000 0.623 290 A CB -0.691 18.390 19.000 0.135 0.000 0.818 290 A HN 0.425 nan 8.150 nan 0.000 0.443 291 A N -0.353 122.520 122.820 0.087 0.000 1.897 291 A HA 0.256 4.560 4.320 -0.028 0.000 0.215 291 A C 2.480 180.100 177.584 0.059 0.000 1.181 291 A CA 1.810 53.885 52.037 0.064 0.000 0.620 291 A CB -0.923 18.108 19.000 0.051 0.000 0.821 291 A HN 1.017 nan 8.150 nan 0.000 0.443 292 A N -0.613 122.242 122.820 0.058 0.000 1.930 292 A HA -0.063 4.240 4.320 -0.028 0.000 0.217 292 A C 1.463 179.080 177.584 0.055 0.000 1.175 292 A CA 1.409 53.474 52.037 0.047 0.000 0.627 292 A CB -0.170 18.852 19.000 0.036 0.000 0.815 292 A HN 0.367 nan 8.150 nan 0.000 0.443 293 E N -0.308 119.938 120.200 0.077 0.000 2.499 293 E HA 0.388 4.721 4.350 -0.028 0.000 0.207 293 E C 1.242 177.920 176.600 0.129 0.000 1.034 293 E CA 0.467 56.923 56.400 0.095 0.000 1.098 293 E CB 0.036 29.797 29.700 0.102 0.000 1.148 293 E HN 0.519 nan 8.360 nan 0.000 0.447 294 A N 0.976 123.853 122.820 0.095 0.000 2.131 294 A HA -0.173 4.130 4.320 -0.028 0.000 0.220 294 A C 2.257 179.893 177.584 0.087 0.000 1.158 294 A CA 1.704 53.791 52.037 0.085 0.000 0.665 294 A CB -0.265 18.770 19.000 0.058 0.000 0.795 294 A HN 0.297 nan 8.150 nan 0.000 0.460 295 S N -1.223 114.537 115.700 0.100 0.000 2.461 295 S HA 0.058 4.511 4.470 -0.028 0.000 0.228 295 S C 0.539 175.227 174.600 0.148 0.000 1.005 295 S CA -0.134 58.124 58.200 0.097 0.000 0.942 295 S CB -0.492 62.757 63.200 0.082 0.000 0.776 295 S HN 0.405 nan 8.310 nan 0.000 0.514 296 F N 4.036 123.988 119.950 0.004 0.000 2.543 296 F HA 0.350 4.841 4.527 -0.060 0.000 0.375 296 F C -0.046 175.744 175.800 -0.017 0.000 1.075 296 F CA -1.320 56.676 58.000 -0.006 0.000 1.225 296 F CB 0.316 39.317 39.000 0.001 0.000 1.099 296 F HN 0.004 nan 8.300 nan 0.000 0.561 297 D N 9.010 129.175 120.400 -0.393 0.000 2.458 297 D HA 0.321 4.944 4.640 -0.028 0.000 0.258 297 D C -1.763 174.091 176.300 -0.743 0.000 1.134 297 D CA -2.306 51.417 54.000 -0.461 0.000 0.915 297 D CB 1.082 41.758 40.800 -0.206 0.000 1.028 297 D HN 0.260 nan 8.370 nan 0.000 0.508 298 P HA -0.103 nan 4.420 nan 0.000 0.220 298 P C 0.359 177.339 177.300 -0.533 0.000 1.148 298 P CA 0.530 63.120 63.100 -0.850 0.000 0.803 298 P CB 0.313 31.613 31.700 -0.666 0.000 0.782 299 R N -0.033 120.169 120.500 -0.496 0.000 3.179 299 R HA 0.203 4.526 4.340 -0.028 0.000 0.317 299 R C 1.839 177.933 176.300 -0.343 0.000 1.331 299 R CA -0.244 55.517 56.100 -0.565 0.000 1.184 299 R CB -0.008 29.950 30.300 -0.571 0.000 1.408 299 R HN 0.130 nan 8.270 nan 0.000 0.598 300 K N 0.933 121.166 120.400 -0.279 0.000 1.985 300 K HA -0.170 4.133 4.320 -0.028 0.000 0.210 300 K C 1.608 178.151 176.600 -0.095 0.000 1.047 300 K CA 2.308 58.507 56.287 -0.147 0.000 0.932 300 K CB -0.060 32.375 32.500 -0.109 0.000 0.716 300 K HN 0.281 nan 8.250 nan 0.000 0.439 301 T N -0.073 114.403 114.554 -0.130 0.000 2.481 301 T HA -0.247 4.086 4.350 -0.028 0.000 0.252 301 T C 1.123 175.878 174.700 0.092 0.000 1.242 301 T CA 1.432 63.506 62.100 -0.045 0.000 1.170 301 T CB -1.195 67.617 68.868 -0.093 0.000 0.860 301 T HN 0.248 nan 8.240 nan 0.000 0.422 302 W N 0.000 121.280 121.300 -0.033 0.000 2.388 302 W HA 0.000 4.652 4.660 -0.013 0.000 0.303 302 W CA 0.000 57.327 57.345 -0.030 0.000 1.226 302 W CB 0.000 29.440 29.460 -0.034 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535