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 1unn_1_D DATA FIRST_RESID 240 DATA SEQUENCE HHHVGVERTM AEDIHHWSEC EAIIERLYPE LERRLAKVKP DLLIARQGVK DATA SEQUENCE LKFDDFQQTT QEHVWPRLNK ADLIATARKT WDERRGGRGV RLVGLHVTLL DATA SEQUENCE DPQMERQLVL GL 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 240 H HA 0.000 nan 4.556 nan 0.000 0.296 240 H C 0.000 174.805 175.328 -0.871 0.000 0.993 240 H CA 0.000 55.727 56.048 -0.535 0.000 1.023 240 H CB 0.000 29.584 29.762 -0.297 0.000 1.292 241 H N 1.042 119.967 119.070 -0.242 0.000 2.505 241 H HA 0.471 5.027 4.556 0.000 0.000 0.338 241 H C -0.449 174.632 175.328 -0.413 0.000 1.057 241 H CA -0.395 55.511 56.048 -0.237 0.000 1.202 241 H CB 1.157 30.866 29.762 -0.089 0.000 1.466 241 H HN 0.435 nan 8.280 nan 0.000 0.499 242 H N 0.748 119.893 119.070 0.126 0.000 2.621 242 H HA 0.658 5.214 4.556 0.000 0.000 0.360 242 H C -0.790 174.587 175.328 0.081 0.000 1.163 242 H CA -1.025 55.071 56.048 0.080 0.000 1.194 242 H CB 1.687 31.464 29.762 0.024 0.000 1.649 242 H HN 0.285 nan 8.280 nan 0.000 0.532 243 V N 1.341 121.369 119.914 0.190 0.000 2.686 243 V HA 0.777 4.897 4.120 0.000 0.000 0.306 243 V C 0.096 176.274 176.094 0.139 0.000 1.065 243 V CA -0.503 61.872 62.300 0.125 0.000 0.894 243 V CB 1.873 33.742 31.823 0.076 0.000 1.004 243 V HN 1.033 nan 8.190 nan 0.000 0.424 244 G N 2.320 111.185 108.800 0.109 0.000 2.684 244 G HA2 0.837 4.797 3.960 0.000 0.000 0.290 244 G HA3 0.837 4.797 3.960 0.000 0.000 0.290 244 G C -1.411 173.531 174.900 0.070 0.000 1.425 244 G CA -0.209 44.965 45.100 0.124 0.000 0.822 244 G HN 1.267 nan 8.290 nan 0.000 0.482 245 V N -2.196 117.756 119.914 0.063 0.000 3.114 245 V HA 0.986 5.106 4.120 0.000 0.000 0.308 245 V C -0.871 175.248 176.094 0.041 0.000 1.168 245 V CA -0.970 61.350 62.300 0.034 0.000 1.015 245 V CB 1.620 33.449 31.823 0.009 0.000 1.050 245 V HN 1.231 nan 8.190 nan 0.000 0.433 246 E N 1.702 121.917 120.200 0.026 0.000 2.412 246 E HA 0.644 4.994 4.350 0.000 0.000 0.279 246 E C -1.501 175.103 176.600 0.007 0.000 0.984 246 E CA -1.175 55.237 56.400 0.020 0.000 0.788 246 E CB 2.990 32.703 29.700 0.023 0.000 1.277 246 E HN 0.804 nan 8.360 nan 0.000 0.455 247 R N 1.020 121.519 120.500 -0.002 0.000 2.561 247 R HA 0.375 4.715 4.340 0.000 0.000 0.297 247 R C -1.307 174.984 176.300 -0.015 0.000 0.969 247 R CA -0.440 55.655 56.100 -0.008 0.000 0.879 247 R CB 2.287 32.578 30.300 -0.015 0.000 1.178 247 R HN 0.633 nan 8.270 nan 0.000 0.445 248 T N 5.608 120.156 114.554 -0.010 0.000 2.733 248 T HA 0.275 4.625 4.350 0.000 0.000 0.294 248 T C 0.032 174.722 174.700 -0.016 0.000 0.956 248 T CA -0.440 61.650 62.100 -0.016 0.000 0.987 248 T CB 0.648 69.517 68.868 0.002 0.000 0.920 248 T HN 0.417 nan 8.240 nan 0.000 0.470 249 M N 2.290 121.873 119.600 -0.028 0.000 2.240 249 M HA 0.367 4.847 4.480 0.000 0.000 0.333 249 M C 1.630 177.924 176.300 -0.010 0.000 1.110 249 M CA -0.270 55.017 55.300 -0.021 0.000 1.173 249 M CB 0.363 32.945 32.600 -0.030 0.000 1.458 249 M HN 0.715 nan 8.290 nan 0.000 0.458 250 A N 1.807 124.626 122.820 -0.001 0.000 1.892 250 A HA -0.110 4.211 4.320 0.000 0.000 0.218 250 A C 0.495 178.087 177.584 0.014 0.000 1.188 250 A CA 1.595 53.637 52.037 0.009 0.000 0.631 250 A CB -0.386 18.620 19.000 0.011 0.000 0.822 250 A HN 0.805 nan 8.150 nan 0.000 0.447 251 E N -0.323 119.886 120.200 0.015 0.000 2.312 251 E HA 0.377 4.728 4.350 0.000 0.000 0.267 251 E C -1.526 175.078 176.600 0.007 0.000 0.894 251 E CA -1.031 55.387 56.400 0.029 0.000 0.773 251 E CB 1.210 30.944 29.700 0.057 0.000 1.241 251 E HN 0.218 nan 8.360 nan 0.000 0.432 252 D N 1.881 122.285 120.400 0.007 0.000 2.423 252 D HA 0.113 4.753 4.640 0.000 0.000 0.238 252 D C 0.106 176.228 176.300 -0.297 0.000 1.142 252 D CA 0.276 54.203 54.000 -0.123 0.000 0.884 252 D CB 0.434 41.168 40.800 -0.109 0.000 1.199 252 D HN 0.340 nan 8.370 nan 0.000 0.438 253 I N -1.252 119.102 120.570 -0.359 0.000 2.676 253 I HA 0.443 4.613 4.170 0.000 0.000 0.309 253 I C -0.124 175.607 176.117 -0.642 0.000 0.990 253 I CA -0.677 60.421 61.300 -0.337 0.000 1.168 253 I CB 1.498 39.486 38.000 -0.020 0.000 1.343 253 I HN 0.277 nan 8.210 nan 0.000 0.482 254 H N -0.016 119.119 119.070 0.108 0.000 3.540 254 H HA 0.386 4.942 4.556 0.000 0.000 0.259 254 H C -1.045 174.285 175.328 0.003 0.000 1.197 254 H CA -0.352 55.677 56.048 -0.031 0.000 1.136 254 H CB 0.273 29.872 29.762 -0.272 0.000 1.605 254 H HN 0.635 nan 8.280 nan 0.000 0.657 255 H N -1.053 118.309 119.070 0.486 0.000 2.637 255 H HA 0.017 4.573 4.556 0.000 0.000 0.363 255 H C -0.115 175.141 175.328 -0.119 0.000 1.131 255 H CA -0.889 55.353 56.048 0.324 0.000 1.183 255 H CB 1.774 31.620 29.762 0.141 0.000 1.637 255 H HN 0.273 nan 8.280 nan 0.000 0.531 256 W N 2.944 124.044 121.300 -0.333 0.000 2.325 256 W HA -0.254 4.406 4.660 0.000 0.000 0.299 256 W C 1.475 177.669 176.519 -0.541 0.000 1.215 256 W CA 2.118 58.867 57.345 -0.993 0.000 1.244 256 W CB -0.117 28.935 29.460 -0.680 0.000 1.140 256 W HN 0.674 nan 8.180 nan 0.000 0.523 257 S N 0.433 115.815 115.700 -0.531 0.000 2.382 257 S HA -0.266 4.204 4.470 0.000 0.000 0.228 257 S C 1.460 175.747 174.600 -0.522 0.000 1.027 257 S CA 1.668 59.541 58.200 -0.545 0.000 0.991 257 S CB -0.758 62.306 63.200 -0.225 0.000 0.823 257 S HN 0.466 nan 8.310 nan 0.000 0.469 258 E N 0.148 120.126 120.200 -0.369 0.000 2.072 258 E HA -0.085 4.265 4.350 0.000 0.000 0.191 258 E C 2.408 178.769 176.600 -0.399 0.000 0.985 258 E CA 1.104 57.343 56.400 -0.268 0.000 0.801 258 E CB -0.376 29.267 29.700 -0.095 0.000 0.750 258 E HN 0.677 nan 8.360 nan 0.000 0.452 259 C N 0.982 119.891 119.300 -0.651 0.000 2.446 259 C HA -0.101 4.360 4.460 0.000 0.000 0.277 259 C C 2.597 177.135 174.990 -0.754 0.000 1.275 259 C CA 1.001 59.637 59.018 -0.637 0.000 1.727 259 C CB -0.646 26.572 27.740 -0.870 0.000 2.010 259 C HN 0.471 nan 8.230 nan 0.000 0.486 260 E N 0.204 119.654 120.200 -1.251 0.000 2.118 260 E HA -0.158 4.192 4.350 0.000 0.000 0.195 260 E C 2.199 178.516 176.600 -0.472 0.000 0.992 260 E CA 1.355 57.188 56.400 -0.945 0.000 0.804 260 E CB -0.171 28.911 29.700 -1.029 0.000 0.741 260 E HN 0.720 nan 8.360 nan 0.000 0.458 261 A N 0.620 123.190 122.820 -0.416 0.000 1.898 261 A HA -0.143 4.177 4.320 0.000 0.000 0.216 261 A C 2.110 179.589 177.584 -0.176 0.000 1.181 261 A CA 1.134 53.025 52.037 -0.243 0.000 0.620 261 A CB -0.501 18.379 19.000 -0.199 0.000 0.819 261 A HN 0.299 nan 8.150 nan 0.000 0.442 262 I N -0.301 120.157 120.570 -0.186 0.000 2.286 262 I HA -0.245 3.926 4.170 0.000 0.000 0.248 262 I C 2.226 178.288 176.117 -0.091 0.000 1.115 262 I CA 1.124 62.353 61.300 -0.118 0.000 1.392 262 I CB -0.227 37.709 38.000 -0.106 0.000 1.065 262 I HN 0.308 nan 8.210 nan 0.000 0.418 263 I N 0.346 120.838 120.570 -0.129 0.000 2.226 263 I HA -0.250 3.920 4.170 0.000 0.000 0.245 263 I C 2.452 178.559 176.117 -0.017 0.000 1.100 263 I CA 1.175 62.438 61.300 -0.063 0.000 1.374 263 I CB -0.427 37.519 38.000 -0.089 0.000 1.057 263 I HN 0.239 nan 8.210 nan 0.000 0.413 264 E N 0.909 121.069 120.200 -0.067 0.000 2.118 264 E HA -0.241 4.109 4.350 0.000 0.000 0.195 264 E C 2.274 178.886 176.600 0.021 0.000 0.992 264 E CA 1.314 57.697 56.400 -0.028 0.000 0.804 264 E CB -0.232 29.427 29.700 -0.067 0.000 0.741 264 E HN 0.550 nan 8.360 nan 0.000 0.458 265 R N 0.086 120.584 120.500 -0.004 0.000 2.127 265 R HA 0.094 4.434 4.340 0.000 0.000 0.217 265 R C 2.566 178.880 176.300 0.023 0.000 1.074 265 R CA 0.377 56.481 56.100 0.006 0.000 0.991 265 R CB -0.092 30.198 30.300 -0.016 0.000 0.895 265 R HN 0.106 nan 8.270 nan 0.000 0.450 266 L N -0.697 120.542 121.223 0.028 0.000 2.156 266 L HA -0.129 4.211 4.340 0.000 0.000 0.208 266 L C 2.140 179.037 176.870 0.045 0.000 1.095 266 L CA 0.884 55.741 54.840 0.029 0.000 0.770 266 L CB -0.413 41.661 42.059 0.026 0.000 0.914 266 L HN 0.163 nan 8.230 nan 0.000 0.439 267 Y N 1.966 122.252 120.300 -0.023 0.000 2.081 267 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 267 Y C -0.418 175.480 175.900 -0.004 0.000 1.163 267 Y CA 2.040 60.132 58.100 -0.014 0.000 1.135 267 Y CB -1.501 36.949 38.460 -0.017 0.000 0.970 267 Y HN 0.125 nan 8.280 nan 0.000 0.498 268 P HA -0.138 nan 4.420 nan 0.000 0.218 268 P C 0.929 178.161 177.300 -0.114 0.000 1.149 268 P CA 2.117 65.177 63.100 -0.067 0.000 0.817 268 P CB -0.077 31.642 31.700 0.032 0.000 0.785 269 E N -0.626 119.526 120.200 -0.081 0.000 2.072 269 E HA -0.134 4.216 4.350 0.000 0.000 0.191 269 E C 1.899 178.439 176.600 -0.100 0.000 0.985 269 E CA 0.578 56.937 56.400 -0.068 0.000 0.801 269 E CB -0.688 28.992 29.700 -0.034 0.000 0.750 269 E HN 0.096 nan 8.360 nan 0.000 0.452 270 L N 1.668 122.800 121.223 -0.152 0.000 2.093 270 L HA -0.149 4.191 4.340 0.000 0.000 0.208 270 L C 2.186 178.922 176.870 -0.223 0.000 1.085 270 L CA 1.796 56.537 54.840 -0.166 0.000 0.755 270 L CB -0.327 41.617 42.059 -0.190 0.000 0.904 270 L HN 0.074 nan 8.230 nan 0.000 0.435 271 E N -0.722 119.262 120.200 -0.361 0.000 2.077 271 E HA -0.251 4.099 4.350 0.000 0.000 0.193 271 E C 2.340 178.858 176.600 -0.138 0.000 0.989 271 E CA 1.068 57.292 56.400 -0.293 0.000 0.800 271 E CB -0.036 29.457 29.700 -0.346 0.000 0.746 271 E HN 0.454 nan 8.360 nan 0.000 0.452 272 R N -0.021 120.413 120.500 -0.111 0.000 2.073 272 R HA -0.084 4.256 4.340 0.000 0.000 0.234 272 R C 2.617 178.889 176.300 -0.047 0.000 1.134 272 R CA 1.563 57.626 56.100 -0.061 0.000 0.952 272 R CB -0.150 30.123 30.300 -0.045 0.000 0.850 272 R HN 0.108 nan 8.270 nan 0.000 0.433 273 R N 0.237 120.707 120.500 -0.050 0.000 2.083 273 R HA -0.162 4.178 4.340 0.000 0.000 0.237 273 R C 2.310 178.596 176.300 -0.025 0.000 1.137 273 R CA 1.371 57.453 56.100 -0.030 0.000 0.951 273 R CB -0.432 29.855 30.300 -0.021 0.000 0.851 273 R HN 0.131 nan 8.270 nan 0.000 0.434 274 L N 0.494 121.694 121.223 -0.038 0.000 2.109 274 L HA 0.004 4.345 4.340 0.000 0.000 0.207 274 L C 2.185 179.043 176.870 -0.019 0.000 1.086 274 L CA 1.798 56.625 54.840 -0.022 0.000 0.760 274 L CB -0.567 41.474 42.059 -0.029 0.000 0.910 274 L HN 0.109 nan 8.230 nan 0.000 0.437 275 A N -0.422 122.380 122.820 -0.029 0.000 1.978 275 A HA -0.256 4.064 4.320 0.000 0.000 0.220 275 A C 2.291 179.867 177.584 -0.015 0.000 1.170 275 A CA 1.963 53.989 52.037 -0.019 0.000 0.636 275 A CB -0.575 18.412 19.000 -0.021 0.000 0.810 275 A HN 0.551 nan 8.150 nan 0.000 0.448 276 K N -1.209 119.182 120.400 -0.016 0.000 2.103 276 K HA -0.078 4.242 4.320 0.000 0.000 0.207 276 K C 1.567 178.159 176.600 -0.013 0.000 1.048 276 K CA 1.570 57.849 56.287 -0.013 0.000 0.930 276 K CB -0.232 32.261 32.500 -0.012 0.000 0.716 276 K HN 0.332 nan 8.250 nan 0.000 0.444 277 V N 0.109 120.015 119.914 -0.013 0.000 3.605 277 V HA 0.098 4.219 4.120 0.000 0.000 0.284 277 V C -0.695 175.389 176.094 -0.016 0.000 1.386 277 V CA 0.208 62.498 62.300 -0.017 0.000 1.053 277 V CB 0.286 32.098 31.823 -0.018 0.000 0.857 277 V HN 0.088 nan 8.190 nan 0.000 0.436 278 K N 0.517 120.911 120.400 -0.010 0.000 2.897 278 K HA 0.402 4.722 4.320 0.000 0.000 0.243 278 K C -2.459 174.140 176.600 -0.002 0.000 1.189 278 K CA -0.942 55.342 56.287 -0.005 0.000 1.032 278 K CB 1.580 34.081 32.500 0.001 0.000 1.302 278 K HN -0.008 nan 8.250 nan 0.000 0.568 279 P HA -0.137 nan 4.420 nan 0.000 0.220 279 P C 0.213 177.516 177.300 0.005 0.000 1.148 279 P CA 1.099 64.198 63.100 -0.001 0.000 0.803 279 P CB 0.184 31.883 31.700 -0.002 0.000 0.782 280 D N -0.666 119.738 120.400 0.007 0.000 2.355 280 D HA -0.074 4.566 4.640 0.000 0.000 0.218 280 D C 0.962 177.275 176.300 0.022 0.000 1.004 280 D CA 0.145 54.153 54.000 0.013 0.000 0.880 280 D CB -0.946 39.859 40.800 0.009 0.000 0.911 280 D HN 0.108 nan 8.370 nan 0.000 0.528 281 L N -1.433 119.803 121.223 0.022 0.000 4.625 281 L HA -0.237 4.104 4.340 0.000 0.000 0.428 281 L C -0.189 176.708 176.870 0.045 0.000 1.129 281 L CA 0.112 54.973 54.840 0.034 0.000 0.978 281 L CB -1.969 40.120 42.059 0.049 0.000 2.043 281 L HN 0.221 nan 8.230 nan 0.000 0.847 282 L N 2.187 123.428 121.223 0.031 0.000 2.410 282 L HA 0.449 4.789 4.340 0.000 0.000 0.273 282 L C 0.535 177.425 176.870 0.034 0.000 1.144 282 L CA 0.257 55.114 54.840 0.028 0.000 0.863 282 L CB 0.632 42.697 42.059 0.012 0.000 1.140 282 L HN 0.198 nan 8.230 nan 0.000 0.463 283 I N -0.437 120.160 120.570 0.045 0.000 3.343 283 I HA 0.685 4.855 4.170 0.000 0.000 0.315 283 I C 0.476 176.620 176.117 0.045 0.000 1.153 283 I CA -0.882 60.449 61.300 0.051 0.000 0.952 283 I CB 1.979 40.025 38.000 0.076 0.000 1.287 283 I HN 0.466 nan 8.210 nan 0.000 0.472 284 A N 0.888 123.734 122.820 0.044 0.000 1.924 284 A HA 0.451 4.771 4.320 0.000 0.000 0.211 284 A C 1.053 178.668 177.584 0.052 0.000 1.198 284 A CA 0.469 52.528 52.037 0.037 0.000 0.657 284 A CB 0.066 19.079 19.000 0.023 0.000 0.852 284 A HN 0.758 nan 8.150 nan 0.000 0.454 285 R N -1.327 119.204 120.500 0.051 0.000 2.764 285 R HA 0.523 4.863 4.340 0.000 0.000 0.270 285 R C -1.482 174.823 176.300 0.009 0.000 1.014 285 R CA -0.602 55.510 56.100 0.019 0.000 0.904 285 R CB 1.547 31.852 30.300 0.007 0.000 1.236 285 R HN 0.582 nan 8.270 nan 0.000 0.466 286 Q N -0.170 119.545 119.800 -0.142 0.000 2.511 286 Q HA 0.841 5.181 4.340 0.000 0.000 0.289 286 Q C -0.926 174.910 176.000 -0.275 0.000 1.021 286 Q CA -1.150 54.575 55.803 -0.129 0.000 0.785 286 Q CB 2.805 31.509 28.738 -0.057 0.000 1.472 286 Q HN 0.724 nan 8.270 nan 0.000 0.411 287 G N -0.200 108.422 108.800 -0.297 0.000 2.427 287 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 287 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 287 G C -1.754 172.787 174.900 -0.598 0.000 1.280 287 G CA -0.264 44.677 45.100 -0.266 0.000 0.837 287 G HN 0.564 nan 8.290 nan 0.000 0.482 288 V N 0.202 119.952 119.914 -0.274 0.000 2.914 288 V HA 0.757 4.877 4.120 0.000 0.000 0.314 288 V C -0.322 175.805 176.094 0.054 0.000 1.084 288 V CA -0.860 61.348 62.300 -0.154 0.000 0.963 288 V CB 2.035 33.857 31.823 -0.002 0.000 1.025 288 V HN 0.897 nan 8.190 nan 0.000 0.432 289 K N 3.213 123.674 120.400 0.101 0.000 2.324 289 K HA 0.740 5.060 4.320 0.000 0.000 0.253 289 K C -1.907 174.694 176.600 0.002 0.000 0.932 289 K CA -0.625 55.732 56.287 0.117 0.000 0.799 289 K CB 1.701 34.286 32.500 0.141 0.000 1.154 289 K HN 0.628 nan 8.250 nan 0.000 0.425 290 L N 3.854 125.017 121.223 -0.099 0.000 2.341 290 L HA 0.488 4.829 4.340 0.000 0.000 0.278 290 L C -0.561 175.920 176.870 -0.648 0.000 1.005 290 L CA -0.862 53.791 54.840 -0.312 0.000 0.818 290 L CB 1.962 43.834 42.059 -0.312 0.000 1.259 290 L HN 0.616 nan 8.230 nan 0.000 0.418 291 K N 3.061 123.103 120.400 -0.597 0.000 2.292 291 K HA 0.571 4.891 4.320 0.000 0.000 0.257 291 K C -1.121 175.060 176.600 -0.698 0.000 0.940 291 K CA -0.477 55.454 56.287 -0.594 0.000 0.811 291 K CB 1.294 33.629 32.500 -0.275 0.000 1.120 291 K HN 0.245 nan 8.250 nan 0.000 0.428 292 F N 1.214 121.081 119.950 -0.138 0.000 2.364 292 F HA 0.098 4.626 4.527 0.000 0.000 0.316 292 F C 1.647 177.280 175.800 -0.278 0.000 1.133 292 F CA -0.500 57.393 58.000 -0.179 0.000 1.051 292 F CB 0.629 39.547 39.000 -0.136 0.000 1.342 292 F HN 0.679 nan 8.300 nan 0.000 0.507 293 D N -1.078 119.311 120.400 -0.019 0.000 2.348 293 D HA -0.142 4.498 4.640 0.000 0.000 0.216 293 D C 0.671 176.864 176.300 -0.178 0.000 0.970 293 D CA 0.750 54.643 54.000 -0.177 0.000 0.889 293 D CB -0.813 39.956 40.800 -0.051 0.000 0.912 293 D HN 0.521 nan 8.370 nan 0.000 0.524 294 D N -1.147 119.239 120.400 -0.023 0.000 2.340 294 D HA -0.006 4.634 4.640 0.000 0.000 0.217 294 D C 0.255 176.711 176.300 0.259 0.000 1.081 294 D CA -0.770 53.303 54.000 0.121 0.000 0.842 294 D CB -0.817 40.049 40.800 0.110 0.000 0.934 294 D HN 0.171 nan 8.370 nan 0.000 0.511 295 F N -0.625 119.368 119.950 0.072 0.000 2.871 295 F HA -0.271 4.256 4.527 0.000 0.000 0.326 295 F C 0.526 176.359 175.800 0.056 0.000 0.675 295 F CA 0.536 58.560 58.000 0.041 0.000 1.188 295 F CB -2.124 36.890 39.000 0.023 0.000 1.567 295 F HN 0.063 nan 8.300 nan 0.000 0.325 296 Q N 1.021 120.950 119.800 0.214 0.000 2.354 296 Q HA 0.492 4.832 4.340 0.000 0.000 0.244 296 Q C 0.240 176.361 176.000 0.203 0.000 0.969 296 Q CA -0.059 55.875 55.803 0.219 0.000 0.885 296 Q CB 1.180 30.062 28.738 0.241 0.000 1.241 296 Q HN 0.538 nan 8.270 nan 0.000 0.461 297 Q N -0.599 119.290 119.800 0.148 0.000 2.511 297 Q HA 0.708 5.048 4.340 0.000 0.000 0.289 297 Q C -1.281 174.779 176.000 0.100 0.000 1.021 297 Q CA -0.983 54.809 55.803 -0.018 0.000 0.785 297 Q CB 2.122 30.823 28.738 -0.062 0.000 1.472 297 Q HN 0.462 nan 8.270 nan 0.000 0.411 298 T N -0.520 114.066 114.554 0.053 0.000 2.912 298 T HA 0.587 4.937 4.350 0.000 0.000 0.299 298 T C -0.787 173.959 174.700 0.076 0.000 1.052 298 T CA 0.144 62.312 62.100 0.113 0.000 0.996 298 T CB 2.246 71.243 68.868 0.215 0.000 1.070 298 T HN 0.684 nan 8.240 nan 0.000 0.465 299 T N 1.892 116.502 114.554 0.094 0.000 3.216 299 T HA 0.397 4.747 4.350 0.000 0.000 0.167 299 T C -0.820 173.978 174.700 0.164 0.000 0.905 299 T CA -0.107 62.078 62.100 0.141 0.000 1.042 299 T CB -0.127 68.804 68.868 0.105 0.000 1.787 299 T HN 0.733 nan 8.240 nan 0.000 0.355 300 Q N 1.042 120.928 119.800 0.144 0.000 3.229 300 Q HA -0.102 4.238 4.340 0.000 0.000 0.025 300 Q C -0.885 175.256 176.000 0.235 0.000 1.712 300 Q CA 0.943 56.837 55.803 0.153 0.000 0.235 300 Q CB -0.415 28.395 28.738 0.120 0.000 0.860 300 Q HN 0.715 nan 8.270 nan 0.000 0.322 301 E N 1.246 121.555 120.200 0.181 0.000 2.336 301 E HA 0.608 4.958 4.350 0.000 0.000 0.267 301 E C -0.353 176.307 176.600 0.100 0.000 0.906 301 E CA -0.796 55.676 56.400 0.120 0.000 0.781 301 E CB 1.898 31.674 29.700 0.127 0.000 1.261 301 E HN 0.685 nan 8.360 nan 0.000 0.436 302 H N -1.815 117.314 119.070 0.099 0.000 2.894 302 H HA 0.385 4.941 4.556 0.000 0.000 0.368 302 H C -0.265 175.169 175.328 0.178 0.000 1.181 302 H CA -1.028 55.090 56.048 0.116 0.000 1.146 302 H CB 0.338 30.162 29.762 0.104 0.000 1.839 302 H HN 0.170 nan 8.280 nan 0.000 0.557 303 V N 1.860 121.904 119.914 0.217 0.000 2.644 303 V HA -0.110 4.010 4.120 0.000 0.000 0.305 303 V C -0.137 176.202 176.094 0.409 0.000 1.053 303 V CA 0.829 63.253 62.300 0.206 0.000 1.186 303 V CB -0.477 31.444 31.823 0.163 0.000 0.895 303 V HN 0.700 nan 8.190 nan 0.000 0.490 304 W N 7.898 129.200 121.300 0.004 0.000 3.818 304 W HA 0.267 4.927 4.660 0.000 0.000 0.283 304 W C -2.394 174.136 176.519 0.018 0.000 1.265 304 W CA -1.153 56.217 57.345 0.042 0.000 1.226 304 W CB 2.500 31.976 29.460 0.026 0.000 1.281 304 W HN 0.417 nan 8.180 nan 0.000 0.539 305 P HA -0.038 nan 4.420 nan 0.000 0.240 305 P C 0.693 177.984 177.300 -0.015 0.000 1.190 305 P CA 1.214 64.238 63.100 -0.126 0.000 0.781 305 P CB 0.710 32.273 31.700 -0.229 0.000 0.931 306 R N -1.802 118.750 120.500 0.086 0.000 2.725 306 R HA 0.378 4.718 4.340 0.000 0.000 0.207 306 R C -0.394 176.070 176.300 0.273 0.000 0.924 306 R CA -0.319 55.872 56.100 0.152 0.000 1.098 306 R CB 0.018 30.390 30.300 0.120 0.000 1.602 306 R HN -0.101 nan 8.270 nan 0.000 0.615 307 L N 2.276 123.789 121.223 0.483 0.000 1.545 307 L HA -0.033 4.307 4.340 0.000 0.000 0.629 307 L C -2.272 174.818 176.870 0.368 0.000 1.008 307 L CA 0.437 55.455 54.840 0.298 0.000 1.322 307 L CB -0.533 41.627 42.059 0.170 0.000 2.157 307 L HN 0.677 nan 8.230 nan 0.000 1.048 308 N N 4.147 123.084 118.700 0.395 0.000 2.600 308 N HA 0.189 4.929 4.740 0.000 0.000 0.272 308 N C 0.238 175.758 175.510 0.017 0.000 1.095 308 N CA -0.045 53.166 53.050 0.268 0.000 0.993 308 N CB 1.597 40.307 38.487 0.372 0.000 1.603 308 N HN 0.703 nan 8.380 nan 0.000 0.526 309 K N 2.768 122.895 120.400 -0.454 0.000 2.025 309 K HA -0.017 4.303 4.320 0.000 0.000 0.207 309 K C 1.838 178.246 176.600 -0.320 0.000 1.049 309 K CA 1.805 57.628 56.287 -0.773 0.000 0.933 309 K CB -0.141 31.575 32.500 -1.308 0.000 0.714 309 K HN 0.566 nan 8.250 nan 0.000 0.438 310 A N 1.441 124.136 122.820 -0.207 0.000 1.903 310 A HA -0.306 4.014 4.320 0.000 0.000 0.219 310 A C 1.890 179.386 177.584 -0.146 0.000 1.191 310 A CA 2.509 54.474 52.037 -0.119 0.000 0.638 310 A CB -1.067 17.906 19.000 -0.045 0.000 0.823 310 A HN 0.664 nan 8.150 nan 0.000 0.451 311 D N -0.867 119.404 120.400 -0.215 0.000 2.144 311 D HA -0.063 4.577 4.640 0.000 0.000 0.200 311 D C 1.844 177.959 176.300 -0.309 0.000 0.978 311 D CA 1.027 54.766 54.000 -0.436 0.000 0.833 311 D CB -0.155 39.997 40.800 -1.080 0.000 0.961 311 D HN 0.443 nan 8.370 nan 0.000 0.470 312 L N 0.100 121.201 121.223 -0.202 0.000 2.017 312 L HA -0.118 4.222 4.340 0.000 0.000 0.208 312 L C 2.514 179.364 176.870 -0.034 0.000 1.073 312 L CA 0.808 55.594 54.840 -0.091 0.000 0.745 312 L CB -0.364 41.685 42.059 -0.015 0.000 0.894 312 L HN 0.181 nan 8.230 nan 0.000 0.432 313 I N -0.254 120.297 120.570 -0.031 0.000 2.264 313 I HA -0.307 3.863 4.170 0.000 0.000 0.248 313 I C 2.768 178.928 176.117 0.072 0.000 1.111 313 I CA 1.157 62.511 61.300 0.089 0.000 1.382 313 I CB -0.438 37.604 38.000 0.071 0.000 1.060 313 I HN 0.223 nan 8.210 nan 0.000 0.418 314 A N 0.320 123.108 122.820 -0.054 0.000 1.902 314 A HA -0.205 4.115 4.320 0.000 0.000 0.217 314 A C 2.388 179.896 177.584 -0.128 0.000 1.181 314 A CA 2.456 54.423 52.037 -0.116 0.000 0.623 314 A CB -1.083 17.819 19.000 -0.164 0.000 0.818 314 A HN 0.377 nan 8.150 nan 0.000 0.443 315 T N 0.339 114.823 114.554 -0.117 0.000 2.708 315 T HA -0.026 4.324 4.350 0.000 0.000 0.266 315 T C 2.235 176.935 174.700 0.000 0.000 1.037 315 T CA 1.620 63.673 62.100 -0.079 0.000 1.146 315 T CB -0.490 68.366 68.868 -0.020 0.000 0.865 315 T HN 0.603 nan 8.240 nan 0.000 0.435 316 A N 1.885 124.749 122.820 0.073 0.000 1.908 316 A HA -0.142 4.178 4.320 0.000 0.000 0.218 316 A C 2.264 179.921 177.584 0.121 0.000 1.181 316 A CA 1.964 54.127 52.037 0.209 0.000 0.627 316 A CB -0.522 18.707 19.000 0.381 0.000 0.818 316 A HN 0.302 nan 8.150 nan 0.000 0.445 317 R N 0.519 120.875 120.500 -0.240 0.000 2.092 317 R HA -0.069 4.271 4.340 0.000 0.000 0.231 317 R C 2.032 178.133 176.300 -0.331 0.000 1.119 317 R CA 2.136 57.716 56.100 -0.867 0.000 0.970 317 R CB -0.552 29.105 30.300 -1.072 0.000 0.864 317 R HN 0.577 nan 8.270 nan 0.000 0.440 318 K N -0.814 119.481 120.400 -0.174 0.000 2.062 318 K HA -0.061 4.259 4.320 0.000 0.000 0.205 318 K C 1.445 178.046 176.600 0.002 0.000 1.051 318 K CA 1.736 57.969 56.287 -0.089 0.000 0.941 318 K CB -0.080 32.368 32.500 -0.088 0.000 0.719 318 K HN 0.204 nan 8.250 nan 0.000 0.440 319 T N 1.018 115.608 114.554 0.061 0.000 2.746 319 T HA -0.182 4.168 4.350 0.000 0.000 0.267 319 T C 1.255 176.072 174.700 0.195 0.000 1.039 319 T CA 1.215 63.392 62.100 0.127 0.000 1.142 319 T CB -0.371 68.592 68.868 0.159 0.000 0.866 319 T HN 0.462 nan 8.240 nan 0.000 0.444 320 W N 2.502 123.842 121.300 0.066 0.000 2.335 320 W HA -0.088 4.572 4.660 0.000 0.000 0.311 320 W C -0.380 176.162 176.519 0.039 0.000 1.213 320 W CA 0.886 58.306 57.345 0.125 0.000 1.274 320 W CB -0.326 29.238 29.460 0.173 0.000 1.148 320 W HN 0.143 nan 8.180 nan 0.000 0.498 321 D N 0.482 120.987 120.400 0.174 0.000 2.345 321 D HA 0.104 4.744 4.640 0.000 0.000 0.247 321 D C 0.857 177.139 176.300 -0.030 0.000 1.108 321 D CA 0.857 54.889 54.000 0.054 0.000 0.894 321 D CB 1.245 42.050 40.800 0.009 0.000 1.203 321 D HN 0.182 nan 8.370 nan 0.000 0.430 322 E N 0.123 120.284 120.200 -0.066 0.000 3.943 322 E HA -0.194 4.156 4.350 0.000 0.000 0.159 322 E C 1.174 177.724 176.600 -0.083 0.000 1.001 322 E CA 0.514 56.879 56.400 -0.059 0.000 2.707 322 E CB -0.562 29.122 29.700 -0.027 0.000 1.555 322 E HN 0.221 nan 8.360 nan 0.000 0.602 323 R N 0.763 121.215 120.500 -0.080 0.000 2.279 323 R HA 0.242 4.582 4.340 0.000 0.000 0.195 323 R C 1.966 178.031 176.300 -0.391 0.000 0.905 323 R CA 0.845 56.868 56.100 -0.128 0.000 1.044 323 R CB -0.302 30.032 30.300 0.057 0.000 1.056 323 R HN 0.217 nan 8.270 nan 0.000 0.535 324 R N 0.905 121.157 120.500 -0.414 0.000 2.096 324 R HA -0.083 4.257 4.340 0.000 0.000 0.235 324 R C 0.641 176.519 176.300 -0.703 0.000 1.127 324 R CA 1.486 57.152 56.100 -0.724 0.000 0.968 324 R CB -0.274 29.589 30.300 -0.728 0.000 0.861 324 R HN 0.317 nan 8.270 nan 0.000 0.440 325 G N -0.818 107.719 108.800 -0.438 0.000 2.305 325 G HA2 -0.233 3.728 3.960 0.000 0.000 0.287 325 G HA3 -0.233 3.728 3.960 0.000 0.000 0.287 325 G C 0.715 175.455 174.900 -0.266 0.000 1.036 325 G CA 0.581 45.491 45.100 -0.317 0.000 0.887 325 G HN 0.877 nan 8.290 nan 0.000 0.505 326 G N -1.773 106.879 108.800 -0.247 0.000 2.168 326 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 326 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 326 G C 0.603 175.424 174.900 -0.132 0.000 0.977 326 G CA 1.198 46.205 45.100 -0.156 0.000 0.659 326 G HN 1.007 nan 8.290 nan 0.000 0.533 327 R N 0.124 120.498 120.500 -0.209 0.000 2.543 327 R HA 0.526 4.866 4.340 0.000 0.000 0.268 327 R C 1.194 177.482 176.300 -0.019 0.000 1.067 327 R CA 0.017 56.050 56.100 -0.112 0.000 1.142 327 R CB 0.525 30.704 30.300 -0.201 0.000 1.110 327 R HN 0.251 nan 8.270 nan 0.000 0.549 328 G N 0.064 108.911 108.800 0.077 0.000 2.539 328 G HA2 0.354 4.314 3.960 0.000 0.000 0.258 328 G HA3 0.354 4.314 3.960 0.000 0.000 0.258 328 G C -0.786 174.090 174.900 -0.040 0.000 1.202 328 G CA -0.464 44.611 45.100 -0.041 0.000 0.851 328 G HN 0.263 nan 8.290 nan 0.000 0.556 329 V N 1.247 121.077 119.914 -0.140 0.000 2.448 329 V HA 0.403 4.523 4.120 0.000 0.000 0.295 329 V C 1.093 177.105 176.094 -0.135 0.000 1.025 329 V CA -0.623 61.628 62.300 -0.082 0.000 0.859 329 V CB 1.553 33.393 31.823 0.028 0.000 0.988 329 V HN 0.948 nan 8.190 nan 0.000 0.431 330 R N 3.843 124.232 120.500 -0.186 0.000 2.254 330 R HA 0.413 4.753 4.340 0.000 0.000 0.193 330 R C -0.084 176.135 176.300 -0.134 0.000 0.929 330 R CA 0.306 56.298 56.100 -0.180 0.000 1.038 330 R CB 0.515 30.637 30.300 -0.298 0.000 1.009 330 R HN 0.597 nan 8.270 nan 0.000 0.512 331 L N 0.648 121.782 121.223 -0.148 0.000 2.513 331 L HA 0.479 4.819 4.340 0.000 0.000 0.261 331 L C -1.852 174.963 176.870 -0.092 0.000 0.945 331 L CA -0.868 53.912 54.840 -0.100 0.000 0.848 331 L CB 2.414 44.419 42.059 -0.091 0.000 1.334 331 L HN -0.254 nan 8.230 nan 0.000 0.407 332 V N 2.820 122.709 119.914 -0.042 0.000 2.735 332 V HA 0.929 5.049 4.120 0.000 0.000 0.310 332 V C 0.174 176.270 176.094 0.003 0.000 1.061 332 V CA -0.143 62.148 62.300 -0.016 0.000 0.913 332 V CB 1.827 33.650 31.823 -0.000 0.000 1.005 332 V HN 0.903 nan 8.190 nan 0.000 0.428 333 G N 3.125 111.941 108.800 0.027 0.000 2.620 333 G HA2 0.762 4.722 3.960 0.000 0.000 0.301 333 G HA3 0.762 4.722 3.960 0.000 0.000 0.301 333 G C -1.653 173.277 174.900 0.050 0.000 1.347 333 G CA -0.605 44.533 45.100 0.064 0.000 0.971 333 G HN 0.571 nan 8.290 nan 0.000 0.488 334 L N 2.524 123.771 121.223 0.040 0.000 2.362 334 L HA 0.688 5.028 4.340 0.000 0.000 0.271 334 L C -0.222 176.646 176.870 -0.003 0.000 1.002 334 L CA -1.108 53.695 54.840 -0.062 0.000 0.818 334 L CB 2.398 44.461 42.059 0.006 0.000 1.298 334 L HN 0.788 nan 8.230 nan 0.000 0.420 335 H N 0.798 119.892 119.070 0.041 0.000 2.990 335 H HA 0.742 5.298 4.556 0.000 0.000 0.336 335 H C -1.327 174.033 175.328 0.053 0.000 1.306 335 H CA -0.931 55.144 56.048 0.046 0.000 1.118 335 H CB 1.964 31.755 29.762 0.048 0.000 1.856 335 H HN 0.396 nan 8.280 nan 0.000 0.538 336 V N -1.555 118.506 119.914 0.245 0.000 3.074 336 V HA 0.729 4.849 4.120 0.000 0.000 0.314 336 V C -0.481 175.737 176.094 0.207 0.000 1.117 336 V CA -0.692 61.715 62.300 0.177 0.000 1.014 336 V CB 1.817 33.702 31.823 0.105 0.000 1.057 336 V HN 0.903 nan 8.190 nan 0.000 0.438 337 T N 3.732 118.370 114.554 0.141 0.000 2.829 337 T HA 0.644 4.994 4.350 0.000 0.000 0.280 337 T C -0.214 174.496 174.700 0.016 0.000 0.999 337 T CA -0.396 61.730 62.100 0.044 0.000 0.983 337 T CB 1.242 70.128 68.868 0.031 0.000 0.968 337 T HN 0.693 nan 8.240 nan 0.000 0.446 338 L N 2.628 123.847 121.223 -0.005 0.000 2.453 338 L HA 0.421 4.761 4.340 0.000 0.000 0.261 338 L C 0.454 177.349 176.870 0.041 0.000 1.179 338 L CA -0.937 53.923 54.840 0.033 0.000 0.813 338 L CB 0.306 42.397 42.059 0.052 0.000 1.110 338 L HN 0.429 nan 8.230 nan 0.000 0.466 339 L N 1.644 122.893 121.223 0.043 0.000 2.525 339 L HA -0.021 4.319 4.340 0.000 0.000 0.278 339 L C 0.263 177.179 176.870 0.076 0.000 1.218 339 L CA -0.012 54.857 54.840 0.047 0.000 0.878 339 L CB -0.033 42.046 42.059 0.032 0.000 1.127 339 L HN 0.524 nan 8.230 nan 0.000 0.492 340 D N 3.725 124.182 120.400 0.096 0.000 2.382 340 D HA 0.176 4.816 4.640 0.000 0.000 0.240 340 D C -1.872 174.476 176.300 0.080 0.000 1.146 340 D CA -0.732 53.342 54.000 0.124 0.000 0.897 340 D CB 0.472 41.361 40.800 0.149 0.000 1.197 340 D HN 0.291 nan 8.370 nan 0.000 0.432 341 P HA 0.055 nan 4.420 nan 0.000 0.270 341 P C -0.091 177.228 177.300 0.032 0.000 1.223 341 P CA -0.361 62.764 63.100 0.043 0.000 0.785 341 P CB 0.497 32.222 31.700 0.042 0.000 0.923 342 Q N 1.066 120.878 119.800 0.020 0.000 2.364 342 Q HA 0.166 4.506 4.340 0.000 0.000 0.267 342 Q C -0.054 175.954 176.000 0.014 0.000 0.999 342 Q CA 0.510 56.323 55.803 0.017 0.000 0.886 342 Q CB 0.306 29.050 28.738 0.010 0.000 1.243 342 Q HN 0.483 nan 8.270 nan 0.000 0.415 343 M N 2.719 122.328 119.600 0.015 0.000 2.108 343 M HA 0.110 4.590 4.480 0.000 0.000 0.347 343 M C 0.595 176.900 176.300 0.008 0.000 1.326 343 M CA 0.406 55.712 55.300 0.011 0.000 1.126 343 M CB 0.562 33.170 32.600 0.014 0.000 1.606 343 M HN 0.479 nan 8.290 nan 0.000 0.462 344 E N 0.957 121.160 120.200 0.005 0.000 2.601 344 E HA 0.093 4.443 4.350 0.000 0.000 0.219 344 E C -0.049 176.553 176.600 0.003 0.000 0.964 344 E CA -0.150 56.252 56.400 0.004 0.000 1.050 344 E CB 0.882 30.584 29.700 0.003 0.000 1.068 344 E HN 0.313 nan 8.360 nan 0.000 0.496 345 R N 2.275 122.777 120.500 0.003 0.000 2.246 345 R HA 0.155 4.495 4.340 0.000 0.000 0.332 345 R C -0.925 175.377 176.300 0.003 0.000 0.974 345 R CA -0.608 55.493 56.100 0.002 0.000 0.837 345 R CB 0.532 30.833 30.300 0.000 0.000 1.145 345 R HN -0.176 nan 8.270 nan 0.000 0.467 346 Q N 4.809 124.610 119.800 0.003 0.000 2.296 346 Q HA 0.338 4.678 4.340 0.000 0.000 0.257 346 Q C -0.904 175.098 176.000 0.003 0.000 0.942 346 Q CA -0.242 55.563 55.803 0.003 0.000 0.939 346 Q CB 0.849 29.589 28.738 0.004 0.000 1.198 346 Q HN 0.733 nan 8.270 nan 0.000 0.429 347 L N 3.175 124.399 121.223 0.003 0.000 2.475 347 L HA 0.526 4.866 4.340 0.000 0.000 0.253 347 L C 0.151 177.022 176.870 0.002 0.000 1.198 347 L CA -0.898 53.944 54.840 0.002 0.000 0.814 347 L CB 0.736 42.797 42.059 0.002 0.000 1.134 347 L HN 0.615 nan 8.230 nan 0.000 0.478 348 V N -0.990 118.925 119.914 0.002 0.000 3.046 348 V HA 0.342 4.462 4.120 0.000 0.000 0.316 348 V C 0.505 176.600 176.094 0.002 0.000 1.104 348 V CA -0.823 61.478 62.300 0.002 0.000 1.006 348 V CB 1.893 33.717 31.823 0.002 0.000 1.058 348 V HN 0.683 nan 8.190 nan 0.000 0.440 349 L N 1.771 122.995 121.223 0.002 0.000 2.395 349 L HA 0.334 4.674 4.340 0.000 0.000 0.218 349 L C 1.711 178.582 176.870 0.002 0.000 1.130 349 L CA 1.175 56.016 54.840 0.002 0.000 0.826 349 L CB -0.368 41.693 42.059 0.002 0.000 0.941 349 L HN 1.305 nan 8.230 nan 0.000 0.451 350 G N 1.021 109.822 108.800 0.002 0.000 2.368 350 G HA2 -0.240 3.720 3.960 0.000 0.000 0.290 350 G HA3 -0.240 3.720 3.960 0.000 0.000 0.290 350 G C 0.015 174.916 174.900 0.001 0.000 1.098 350 G CA -0.175 44.926 45.100 0.001 0.000 1.073 350 G HN 0.185 nan 8.290 nan 0.000 0.511 351 L N 0.000 121.224 121.223 0.001 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.841 54.840 0.001 0.000 0.813 351 L CB 0.000 42.060 42.059 0.001 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502