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 3ccr_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.703 176.600 0.171 0.000 1.382 7 E CA 0.000 56.504 56.400 0.173 0.000 0.976 7 E CB 0.000 29.757 29.700 0.095 0.000 0.812 8 R N 1.518 122.143 120.500 0.209 0.000 2.709 8 R HA 0.479 4.819 4.340 0.000 0.000 0.270 8 R C -1.905 174.497 176.300 0.170 0.000 1.038 8 R CA -0.849 55.350 56.100 0.166 0.000 0.872 8 R CB 0.958 31.348 30.300 0.150 0.000 1.259 8 R HN 0.190 nan 8.270 nan 0.000 0.473 9 V N 2.196 122.175 119.914 0.108 0.000 2.546 9 V HA 0.497 4.617 4.120 0.000 0.000 0.284 9 V C -0.259 175.887 176.094 0.086 0.000 1.050 9 V CA -0.320 62.032 62.300 0.086 0.000 0.981 9 V CB 1.432 33.285 31.823 0.050 0.000 0.990 9 V HN 0.522 nan 8.190 nan 0.000 0.474 10 V N 3.004 122.965 119.914 0.078 0.000 2.925 10 V HA 0.443 4.563 4.120 0.000 0.000 0.311 10 V C -0.149 175.932 176.094 -0.022 0.000 1.104 10 V CA -0.636 61.692 62.300 0.047 0.000 0.954 10 V CB 2.676 34.563 31.823 0.106 0.000 1.022 10 V HN 0.871 nan 8.190 nan 0.000 0.427 11 T N 5.614 120.136 114.554 -0.053 0.000 2.743 11 T HA 0.534 4.884 4.350 0.000 0.000 0.292 11 T C -0.276 174.313 174.700 -0.185 0.000 0.972 11 T CA -0.197 61.852 62.100 -0.085 0.000 0.967 11 T CB 0.229 69.069 68.868 -0.046 0.000 0.926 11 T HN 0.338 nan 8.240 nan 0.000 0.459 12 I N 6.492 126.918 120.570 -0.239 0.000 2.312 12 I HA 0.329 4.499 4.170 0.000 0.000 0.290 12 I C -2.232 173.772 176.117 -0.190 0.000 1.008 12 I CA -3.493 57.585 61.300 -0.370 0.000 1.226 12 I CB 0.795 38.566 38.000 -0.382 0.000 1.371 12 I HN 0.295 nan 8.210 nan 0.000 0.468 13 P HA 0.347 nan 4.420 nan 0.000 0.290 13 P C -0.556 176.713 177.300 -0.052 0.000 1.276 13 P CA -0.407 62.655 63.100 -0.064 0.000 0.808 13 P CB 1.662 33.346 31.700 -0.025 0.000 0.966 14 L N 3.994 125.189 121.223 -0.047 0.000 2.999 14 L HA 0.389 4.729 4.340 0.000 0.000 0.263 14 L C 1.580 178.428 176.870 -0.037 0.000 1.320 14 L CA -0.325 54.489 54.840 -0.043 0.000 0.913 14 L CB -0.038 41.986 42.059 -0.058 0.000 1.296 14 L HN 0.350 nan 8.230 nan 0.000 0.546 15 R N -2.949 117.537 120.500 -0.024 0.000 2.393 15 R HA 0.177 4.517 4.340 0.000 0.000 0.244 15 R C -0.170 176.120 176.300 -0.016 0.000 0.920 15 R CA -0.085 56.003 56.100 -0.020 0.000 1.076 15 R CB 0.151 30.443 30.300 -0.013 0.000 1.119 15 R HN 0.090 nan 8.270 nan 0.000 0.524 16 D N 0.889 121.281 120.400 -0.014 0.000 2.398 16 D HA 0.176 4.816 4.640 0.000 0.000 0.210 16 D C 1.254 177.541 176.300 -0.021 0.000 1.094 16 D CA 0.344 54.338 54.000 -0.010 0.000 0.839 16 D CB 1.014 41.817 40.800 0.004 0.000 0.963 16 D HN 0.365 nan 8.370 nan 0.000 0.506 17 A N 0.298 123.097 122.820 -0.035 0.000 2.169 17 A HA -0.016 4.304 4.320 0.000 0.000 0.212 17 A C 1.905 179.457 177.584 -0.054 0.000 1.153 17 A CA 0.323 52.328 52.037 -0.054 0.000 0.756 17 A CB -0.149 18.806 19.000 -0.076 0.000 0.813 17 A HN 0.046 nan 8.150 nan 0.000 0.471 18 R N -0.463 120.014 120.500 -0.039 0.000 2.235 18 R HA 0.060 4.400 4.340 0.000 0.000 0.213 18 R C 2.153 178.438 176.300 -0.025 0.000 1.059 18 R CA 0.824 56.905 56.100 -0.032 0.000 0.997 18 R CB -0.217 30.069 30.300 -0.024 0.000 0.884 18 R HN 0.478 nan 8.270 nan 0.000 0.462 19 A N 1.189 123.995 122.820 -0.023 0.000 1.929 19 A HA -0.096 4.224 4.320 0.000 0.000 0.216 19 A C 1.002 178.573 177.584 -0.022 0.000 1.176 19 A CA 0.420 52.447 52.037 -0.017 0.000 0.628 19 A CB -0.031 18.961 19.000 -0.012 0.000 0.816 19 A HN 0.176 nan 8.150 nan 0.000 0.444 20 E N 1.093 121.271 120.200 -0.036 0.000 2.366 20 E HA 0.289 4.639 4.350 0.000 0.000 0.266 20 E C -2.375 174.191 176.600 -0.057 0.000 1.051 20 E CA -2.455 53.914 56.400 -0.051 0.000 0.884 20 E CB 0.412 30.069 29.700 -0.072 0.000 1.006 20 E HN 0.198 nan 8.360 nan 0.000 0.417 21 P HA -0.107 nan 4.420 nan 0.000 0.264 21 P C -0.024 177.239 177.300 -0.062 0.000 1.179 21 P CA 0.127 63.211 63.100 -0.027 0.000 0.763 21 P CB 0.613 32.312 31.700 -0.002 0.000 0.806 22 N N 1.936 120.654 118.700 0.030 0.000 2.061 22 N HA -0.193 4.547 4.740 0.000 0.000 0.193 22 N C 1.606 177.121 175.510 0.008 0.000 1.030 22 N CA 1.501 54.562 53.050 0.019 0.000 0.856 22 N CB -0.856 37.658 38.487 0.046 0.000 1.023 22 N HN 0.680 nan 8.380 nan 0.000 0.424 23 H N 0.060 119.109 119.070 -0.036 0.000 2.567 23 H HA 0.128 4.684 4.556 0.000 0.000 0.276 23 H C 0.253 175.551 175.328 -0.050 0.000 1.016 23 H CA 0.672 56.699 56.048 -0.035 0.000 1.186 23 H CB -0.101 29.653 29.762 -0.012 0.000 1.351 23 H HN 0.193 nan 8.280 nan 0.000 0.605 24 K N 0.277 120.438 120.400 -0.400 0.000 2.533 24 K HA 0.232 4.552 4.320 0.000 0.000 0.202 24 K C 1.585 178.024 176.600 -0.268 0.000 1.096 24 K CA -0.292 55.783 56.287 -0.353 0.000 1.056 24 K CB 0.905 33.150 32.500 -0.425 0.000 0.890 24 K HN 0.037 nan 8.250 nan 0.000 0.552 25 R N 0.973 121.331 120.500 -0.238 0.000 2.091 25 R HA -0.129 4.211 4.340 0.000 0.000 0.238 25 R C 2.241 178.360 176.300 -0.301 0.000 1.136 25 R CA 1.785 57.755 56.100 -0.217 0.000 0.959 25 R CB -0.410 29.788 30.300 -0.170 0.000 0.856 25 R HN 0.178 nan 8.270 nan 0.000 0.437 26 A N 1.440 123.970 122.820 -0.483 0.000 1.986 26 A HA -0.253 4.067 4.320 0.000 0.000 0.220 26 A C 1.329 178.532 177.584 -0.635 0.000 1.171 26 A CA 2.219 53.762 52.037 -0.822 0.000 0.640 26 A CB -0.466 17.547 19.000 -1.645 0.000 0.811 26 A HN 0.294 nan 8.150 nan 0.000 0.451 27 D N -0.865 119.305 120.400 -0.384 0.000 2.110 27 D HA -0.057 4.583 4.640 0.000 0.000 0.202 27 D C 1.935 178.192 176.300 -0.071 0.000 0.975 27 D CA 1.441 55.381 54.000 -0.099 0.000 0.839 27 D CB -0.202 40.584 40.800 -0.023 0.000 0.996 27 D HN 0.306 nan 8.370 nan 0.000 0.464 28 K N 1.087 121.426 120.400 -0.102 0.000 2.147 28 K HA 0.004 4.324 4.320 0.000 0.000 0.205 28 K C 1.761 178.325 176.600 -0.060 0.000 1.049 28 K CA 1.192 57.439 56.287 -0.066 0.000 0.936 28 K CB -0.554 31.902 32.500 -0.074 0.000 0.722 28 K HN 0.084 nan 8.250 nan 0.000 0.446 29 A N 0.314 123.074 122.820 -0.101 0.000 1.865 29 A HA -0.198 4.122 4.320 0.000 0.000 0.217 29 A C 2.188 179.747 177.584 -0.042 0.000 1.191 29 A CA 2.107 54.091 52.037 -0.088 0.000 0.623 29 A CB -0.629 18.284 19.000 -0.144 0.000 0.826 29 A HN 0.386 nan 8.150 nan 0.000 0.444 30 M N -0.114 119.470 119.600 -0.027 0.000 2.202 30 M HA -0.069 4.411 4.480 0.000 0.000 0.262 30 M C 1.785 178.108 176.300 0.037 0.000 1.063 30 M CA 1.331 56.654 55.300 0.038 0.000 1.097 30 M CB -0.642 32.028 32.600 0.118 0.000 1.382 30 M HN 0.473 nan 8.290 nan 0.000 0.413 31 I N -1.286 119.298 120.570 0.024 0.000 2.202 31 I HA -0.314 3.856 4.170 0.000 0.000 0.242 31 I C 2.078 178.217 176.117 0.036 0.000 1.091 31 I CA 1.030 62.348 61.300 0.029 0.000 1.368 31 I CB -0.578 37.433 38.000 0.018 0.000 1.058 31 I HN 0.235 nan 8.210 nan 0.000 0.410 32 L N 0.714 121.952 121.223 0.026 0.000 2.021 32 L HA -0.278 4.062 4.340 0.000 0.000 0.215 32 L C 2.587 179.501 176.870 0.074 0.000 1.074 32 L CA 1.707 56.574 54.840 0.044 0.000 0.760 32 L CB -0.613 41.457 42.059 0.018 0.000 0.889 32 L HN 0.251 nan 8.230 nan 0.000 0.433 33 I N -0.666 119.930 120.570 0.043 0.000 2.099 33 I HA -0.357 3.813 4.170 0.000 0.000 0.239 33 I C 2.858 179.035 176.117 0.100 0.000 1.066 33 I CA 1.451 62.778 61.300 0.045 0.000 1.324 33 I CB -0.469 37.541 38.000 0.015 0.000 1.037 33 I HN 0.254 nan 8.210 nan 0.000 0.401 34 R N 1.194 121.739 120.500 0.074 0.000 2.096 34 R HA -0.239 4.101 4.340 0.000 0.000 0.240 34 R C 2.201 178.561 176.300 0.101 0.000 1.139 34 R CA 2.154 58.297 56.100 0.072 0.000 0.952 34 R CB -0.215 30.114 30.300 0.049 0.000 0.854 34 R HN 0.438 nan 8.270 nan 0.000 0.436 35 E N -0.951 119.310 120.200 0.101 0.000 2.118 35 E HA -0.255 4.095 4.350 0.000 0.000 0.195 35 E C 2.030 178.723 176.600 0.155 0.000 0.992 35 E CA 1.166 57.629 56.400 0.104 0.000 0.804 35 E CB -0.317 29.434 29.700 0.085 0.000 0.741 35 E HN 0.493 nan 8.360 nan 0.000 0.458 36 H N 1.422 120.552 119.070 0.100 0.000 2.253 36 H HA -0.103 4.453 4.556 0.000 0.000 0.299 36 H C 2.288 177.765 175.328 0.249 0.000 1.064 36 H CA 1.625 57.762 56.048 0.148 0.000 1.264 36 H CB -0.241 29.546 29.762 0.041 0.000 1.371 36 H HN 0.083 nan 8.280 nan 0.000 0.493 37 L N 0.582 122.061 121.223 0.426 0.000 2.021 37 L HA -0.246 4.094 4.340 0.000 0.000 0.215 37 L C 3.177 180.297 176.870 0.416 0.000 1.074 37 L CA 1.392 56.520 54.840 0.480 0.000 0.760 37 L CB -0.810 41.377 42.059 0.213 0.000 0.889 37 L HN 0.298 nan 8.230 nan 0.000 0.433 38 A N 0.189 123.142 122.820 0.221 0.000 1.917 38 A HA -0.290 4.030 4.320 0.000 0.000 0.219 38 A C 2.451 180.116 177.584 0.135 0.000 1.182 38 A CA 2.372 54.497 52.037 0.147 0.000 0.633 38 A CB -0.521 18.531 19.000 0.087 0.000 0.819 38 A HN 0.480 nan 8.150 nan 0.000 0.448 39 K N -1.369 119.098 120.400 0.113 0.000 2.044 39 K HA -0.118 4.202 4.320 0.000 0.000 0.204 39 K C 1.633 178.187 176.600 -0.077 0.000 1.049 39 K CA 1.145 57.430 56.287 -0.004 0.000 0.945 39 K CB -0.381 32.084 32.500 -0.058 0.000 0.724 39 K HN 0.649 nan 8.250 nan 0.000 0.440 40 H N -1.319 117.696 119.070 -0.091 0.000 2.563 40 H HA -0.026 4.530 4.556 0.000 0.000 0.272 40 H C 0.232 175.303 175.328 -0.428 0.000 1.005 40 H CA 0.785 56.688 56.048 -0.242 0.000 1.171 40 H CB 0.242 29.820 29.762 -0.307 0.000 1.351 40 H HN 0.249 nan 8.280 nan 0.000 0.602 41 F N -0.923 119.063 119.950 0.059 0.000 2.856 41 F HA 0.140 4.667 4.527 0.000 0.000 0.338 41 F C 0.785 176.591 175.800 0.010 0.000 1.100 41 F CA -0.190 57.836 58.000 0.043 0.000 1.150 41 F CB 0.758 39.793 39.000 0.058 0.000 1.101 41 F HN -0.277 nan 8.300 nan 0.000 0.548 42 S N 1.109 116.879 115.700 0.118 0.000 3.711 42 S HA -0.098 4.372 4.470 0.000 0.000 0.374 42 S C -0.293 174.349 174.600 0.070 0.000 0.969 42 S CA 0.372 58.606 58.200 0.057 0.000 1.198 42 S CB -1.772 61.441 63.200 0.022 0.000 0.903 42 S HN 0.100 nan 8.310 nan 0.000 0.493 43 V N -0.197 119.768 119.914 0.085 0.000 3.102 43 V HA 0.550 4.670 4.120 0.000 0.000 0.312 43 V C 0.121 176.234 176.094 0.032 0.000 1.135 43 V CA -1.241 61.087 62.300 0.048 0.000 1.022 43 V CB 1.886 33.733 31.823 0.039 0.000 1.056 43 V HN 0.243 nan 8.190 nan 0.000 0.436 44 D N 0.828 121.233 120.400 0.009 0.000 2.345 44 D HA 0.234 4.874 4.640 0.000 0.000 0.247 44 D C 1.177 177.481 176.300 0.007 0.000 1.108 44 D CA -0.046 53.958 54.000 0.006 0.000 0.894 44 D CB 1.350 42.147 40.800 -0.005 0.000 1.203 44 D HN 0.649 nan 8.370 nan 0.000 0.430 45 E N 0.903 121.111 120.200 0.014 0.000 2.209 45 E HA -0.198 4.152 4.350 0.000 0.000 0.196 45 E C 0.582 177.184 176.600 0.004 0.000 0.993 45 E CA 1.077 57.487 56.400 0.018 0.000 0.819 45 E CB 0.077 29.791 29.700 0.023 0.000 0.745 45 E HN 0.494 nan 8.360 nan 0.000 0.477 46 D N 0.751 121.149 120.400 -0.003 0.000 2.224 46 D HA -0.075 4.565 4.640 0.000 0.000 0.205 46 D C 1.644 177.929 176.300 -0.024 0.000 0.965 46 D CA 1.111 55.105 54.000 -0.010 0.000 0.852 46 D CB 0.046 40.840 40.800 -0.010 0.000 0.947 46 D HN 0.188 nan 8.370 nan 0.000 0.494 47 A N 0.334 123.134 122.820 -0.033 0.000 2.218 47 A HA 0.158 4.478 4.320 0.000 0.000 0.209 47 A C 0.740 178.278 177.584 -0.077 0.000 1.168 47 A CA -0.064 51.937 52.037 -0.060 0.000 0.804 47 A CB 0.198 19.157 19.000 -0.068 0.000 0.834 47 A HN 0.061 nan 8.150 nan 0.000 0.482 48 V N 1.535 121.418 119.914 -0.052 0.000 2.432 48 V HA 0.234 4.354 4.120 0.000 0.000 0.271 48 V C 0.510 176.575 176.094 -0.048 0.000 1.046 48 V CA -0.400 61.864 62.300 -0.060 0.000 0.945 48 V CB 0.728 32.534 31.823 -0.029 0.000 0.992 48 V HN 0.514 nan 8.190 nan 0.000 0.471 49 R N 5.872 126.336 120.500 -0.061 0.000 2.255 49 R HA 0.553 4.893 4.340 0.000 0.000 0.326 49 R C -1.274 175.010 176.300 -0.026 0.000 0.986 49 R CA -0.668 55.410 56.100 -0.037 0.000 0.847 49 R CB 0.837 31.116 30.300 -0.035 0.000 1.111 49 R HN 0.705 nan 8.270 nan 0.000 0.452 50 L N 4.070 125.287 121.223 -0.009 0.000 2.272 50 L HA 0.259 4.599 4.340 0.000 0.000 0.289 50 L C -0.057 176.816 176.870 0.005 0.000 1.032 50 L CA -0.869 53.972 54.840 0.001 0.000 0.810 50 L CB 1.399 43.468 42.059 0.017 0.000 1.205 50 L HN 0.673 nan 8.230 nan 0.000 0.422 51 D N 5.137 125.540 120.400 0.005 0.000 2.424 51 D HA 0.092 4.732 4.640 0.000 0.000 0.244 51 D C -1.617 174.689 176.300 0.010 0.000 1.134 51 D CA -1.229 52.775 54.000 0.006 0.000 0.881 51 D CB 1.360 42.164 40.800 0.007 0.000 1.191 51 D HN 0.232 nan 8.370 nan 0.000 0.445 52 P HA -0.202 nan 4.420 nan 0.000 0.222 52 P C 0.878 178.185 177.300 0.011 0.000 1.139 52 P CA 1.198 64.297 63.100 -0.001 0.000 0.790 52 P CB 0.006 31.698 31.700 -0.015 0.000 0.757 53 S N -1.343 114.366 115.700 0.015 0.000 2.371 53 S HA -0.116 4.354 4.470 0.000 0.000 0.224 53 S C 1.897 176.519 174.600 0.037 0.000 1.029 53 S CA 0.872 59.085 58.200 0.021 0.000 0.978 53 S CB -1.444 61.765 63.200 0.015 0.000 0.833 53 S HN 0.105 nan 8.310 nan 0.000 0.466 54 I N 2.572 123.164 120.570 0.037 0.000 2.264 54 I HA -0.204 3.966 4.170 0.000 0.000 0.248 54 I C 2.820 178.992 176.117 0.093 0.000 1.111 54 I CA 1.526 62.855 61.300 0.048 0.000 1.382 54 I CB -0.708 37.314 38.000 0.037 0.000 1.060 54 I HN 0.346 nan 8.210 nan 0.000 0.418 55 N N 1.372 120.135 118.700 0.105 0.000 2.028 55 N HA -0.218 4.522 4.740 0.000 0.000 0.194 55 N C 1.749 177.409 175.510 0.250 0.000 1.050 55 N CA 1.796 54.959 53.050 0.188 0.000 0.848 55 N CB -0.154 38.371 38.487 0.063 0.000 1.038 55 N HN 0.274 nan 8.380 nan 0.000 0.423 56 E N -0.282 119.990 120.200 0.120 0.000 2.160 56 E HA -0.128 4.222 4.350 0.000 0.000 0.195 56 E C 1.851 178.532 176.600 0.135 0.000 0.991 56 E CA 1.174 57.644 56.400 0.115 0.000 0.810 56 E CB -0.196 29.533 29.700 0.049 0.000 0.742 56 E HN 0.490 nan 8.360 nan 0.000 0.466 57 A N 1.103 123.985 122.820 0.104 0.000 1.877 57 A HA -0.099 4.221 4.320 0.000 0.000 0.216 57 A C 2.354 179.982 177.584 0.074 0.000 1.186 57 A CA 1.681 53.761 52.037 0.071 0.000 0.620 57 A CB -0.657 18.369 19.000 0.044 0.000 0.822 57 A HN 0.310 nan 8.150 nan 0.000 0.443 58 A N -1.755 121.124 122.820 0.099 0.000 1.929 58 A HA -0.063 4.257 4.320 0.000 0.000 0.216 58 A C 1.673 179.249 177.584 -0.014 0.000 1.176 58 A CA 1.140 53.186 52.037 0.016 0.000 0.628 58 A CB -0.726 18.266 19.000 -0.014 0.000 0.816 58 A HN 0.712 nan 8.150 nan 0.000 0.444 59 W N -0.275 121.020 121.300 -0.008 0.000 3.405 59 W HA 0.460 5.120 4.660 0.000 0.000 0.300 59 W C 2.112 178.629 176.519 -0.003 0.000 1.286 59 W CA -0.037 57.305 57.345 -0.005 0.000 1.762 59 W CB -0.178 29.279 29.460 -0.004 0.000 1.087 59 W HN 0.404 nan 8.180 nan 0.000 0.703 60 A N 1.040 123.962 122.820 0.170 0.000 1.908 60 A HA -0.190 4.130 4.320 0.000 0.000 0.218 60 A C 1.902 179.534 177.584 0.080 0.000 1.181 60 A CA 1.339 53.439 52.037 0.106 0.000 0.627 60 A CB -0.355 18.684 19.000 0.065 0.000 0.818 60 A HN 0.351 nan 8.150 nan 0.000 0.445 61 R N -1.051 119.482 120.500 0.055 0.000 2.515 61 R HA 0.415 4.755 4.340 0.000 0.000 0.294 61 R C 0.724 177.049 176.300 0.042 0.000 1.021 61 R CA 0.369 56.491 56.100 0.037 0.000 1.081 61 R CB 0.030 30.336 30.300 0.011 0.000 1.263 61 R HN 0.692 nan 8.270 nan 0.000 0.557 62 G N 1.139 109.990 108.800 0.085 0.000 2.447 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 62 G C -0.357 174.558 174.900 0.024 0.000 1.261 62 G CA -0.373 44.787 45.100 0.101 0.000 1.000 62 G HN 0.261 nan 8.290 nan 0.000 0.515 63 R N 0.044 120.534 120.500 -0.017 0.000 2.312 63 R HA 0.497 4.837 4.340 0.000 0.000 0.205 63 R C 1.903 178.074 176.300 -0.215 0.000 0.904 63 R CA 1.408 57.361 56.100 -0.244 0.000 1.052 63 R CB -0.152 30.087 30.300 -0.100 0.000 1.014 63 R HN 1.009 nan 8.270 nan 0.000 0.503 64 A N -0.083 122.675 122.820 -0.103 0.000 2.508 64 A HA 0.252 4.572 4.320 0.000 0.000 0.257 64 A C -0.148 177.394 177.584 -0.069 0.000 1.226 64 A CA -0.381 51.610 52.037 -0.077 0.000 0.947 64 A CB 0.448 19.441 19.000 -0.012 0.000 1.079 64 A HN 0.156 nan 8.150 nan 0.000 0.531 65 N N 0.858 119.512 118.700 -0.077 0.000 2.599 65 N HA 0.110 4.850 4.740 0.000 0.000 0.309 65 N C -0.746 174.721 175.510 -0.071 0.000 1.743 65 N CA 0.059 53.075 53.050 -0.057 0.000 0.918 65 N CB 0.754 39.224 38.487 -0.029 0.000 1.339 65 N HN 0.092 nan 8.380 nan 0.000 0.493 66 T N 3.208 117.698 114.554 -0.106 0.000 2.928 66 T HA 0.104 4.454 4.350 0.000 0.000 0.305 66 T C -1.959 172.698 174.700 -0.071 0.000 1.035 66 T CA -0.342 61.691 62.100 -0.111 0.000 1.145 66 T CB 0.553 69.331 68.868 -0.151 0.000 0.963 66 T HN 0.210 nan 8.240 nan 0.000 0.545 67 P HA 0.116 nan 4.420 nan 0.000 0.271 67 P C 0.730 178.004 177.300 -0.044 0.000 1.216 67 P CA -0.295 62.781 63.100 -0.041 0.000 0.776 67 P CB 0.782 32.464 31.700 -0.031 0.000 0.881 68 S N 1.951 117.629 115.700 -0.036 0.000 2.474 68 S HA -0.051 4.419 4.470 0.000 0.000 0.235 68 S C 0.692 175.269 174.600 -0.039 0.000 0.997 68 S CA 0.719 58.898 58.200 -0.035 0.000 0.949 68 S CB -0.303 62.881 63.200 -0.027 0.000 0.766 68 S HN 0.479 nan 8.310 nan 0.000 0.517 69 K N -0.164 120.212 120.400 -0.039 0.000 2.399 69 K HA 0.763 5.083 4.320 0.000 0.000 0.260 69 K C -1.411 175.160 176.600 -0.048 0.000 1.049 69 K CA -0.950 55.309 56.287 -0.047 0.000 0.890 69 K CB 2.066 34.543 32.500 -0.037 0.000 1.430 69 K HN 0.165 nan 8.250 nan 0.000 0.459 70 I N 1.043 121.579 120.570 -0.057 0.000 2.763 70 I HA 0.130 4.300 4.170 0.000 0.000 0.279 70 I C -1.596 174.489 176.117 -0.053 0.000 1.495 70 I CA -0.397 60.874 61.300 -0.048 0.000 1.125 70 I CB 1.090 39.060 38.000 -0.049 0.000 1.467 70 I HN 0.520 nan 8.210 nan 0.000 0.423 71 R N 5.410 125.890 120.500 -0.032 0.000 2.438 71 R HA 0.643 4.983 4.340 0.000 0.000 0.287 71 R C -0.964 175.326 176.300 -0.017 0.000 1.077 71 R CA -0.404 55.682 56.100 -0.024 0.000 1.034 71 R CB 1.797 32.091 30.300 -0.010 0.000 0.993 71 R HN 0.354 nan 8.270 nan 0.000 0.459 72 V N 3.218 123.126 119.914 -0.010 0.000 2.808 72 V HA 0.322 4.442 4.120 0.000 0.000 0.308 72 V C -0.872 175.240 176.094 0.031 0.000 1.099 72 V CA -0.911 61.391 62.300 0.004 0.000 0.920 72 V CB 2.214 34.031 31.823 -0.010 0.000 1.014 72 V HN 0.695 nan 8.190 nan 0.000 0.425 73 R N 4.069 124.585 120.500 0.027 0.000 2.207 73 R HA 0.798 5.138 4.340 0.000 0.000 0.334 73 R C -0.549 175.765 176.300 0.024 0.000 1.013 73 R CA 0.005 56.128 56.100 0.038 0.000 0.858 73 R CB 1.230 31.546 30.300 0.027 0.000 1.094 73 R HN 0.852 nan 8.270 nan 0.000 0.457 74 A N 3.127 125.971 122.820 0.040 0.000 2.371 74 A HA 0.794 5.114 4.320 0.000 0.000 0.311 74 A C -1.255 176.303 177.584 -0.043 0.000 1.068 74 A CA -0.670 51.324 52.037 -0.073 0.000 0.744 74 A CB 1.832 20.671 19.000 -0.268 0.000 1.239 74 A HN 0.801 nan 8.150 nan 0.000 0.435 75 A N 1.887 124.675 122.820 -0.053 0.000 2.331 75 A HA 0.772 5.092 4.320 0.000 0.000 0.320 75 A C -0.113 177.534 177.584 0.106 0.000 1.138 75 A CA -0.646 51.440 52.037 0.081 0.000 0.790 75 A CB 0.827 19.912 19.000 0.141 0.000 1.206 75 A HN 0.946 nan 8.150 nan 0.000 0.470 76 R N 2.182 122.797 120.500 0.193 0.000 2.387 76 R HA 0.764 5.104 4.340 0.000 0.000 0.314 76 R C -1.073 175.439 176.300 0.353 0.000 0.958 76 R CA -0.340 55.859 56.100 0.166 0.000 0.846 76 R CB 0.663 31.095 30.300 0.220 0.000 1.147 76 R HN 0.986 nan 8.270 nan 0.000 0.447 77 F N -0.094 119.859 119.950 0.005 0.000 3.485 77 F HA 0.478 5.005 4.527 0.000 0.000 0.328 77 F C -1.303 174.501 175.800 0.007 0.000 1.111 77 F CA -1.031 56.976 58.000 0.012 0.000 0.847 77 F CB 0.629 39.632 39.000 0.006 0.000 1.558 77 F HN 0.711 nan 8.300 nan 0.000 0.491 78 E N 0.208 120.532 120.200 0.207 0.000 8.389 78 E HA -0.165 4.185 4.350 0.000 0.000 0.468 78 E C 0.349 176.964 176.600 0.025 0.000 0.993 78 E CA 0.720 57.164 56.400 0.073 0.000 1.743 78 E CB 0.153 29.766 29.700 -0.146 0.000 0.996 78 E HN 0.846 nan 8.360 nan 0.000 0.262 79 E N 2.142 122.362 120.200 0.033 0.000 2.086 79 E HA -0.275 4.075 4.350 0.000 0.000 0.200 79 E C 1.575 178.175 176.600 -0.001 0.000 1.012 79 E CA 2.066 58.478 56.400 0.020 0.000 0.812 79 E CB -0.150 29.562 29.700 0.021 0.000 0.743 79 E HN 0.505 nan 8.360 nan 0.000 0.453 80 E N 1.251 121.439 120.200 -0.020 0.000 2.076 80 E HA 0.028 4.378 4.350 0.000 0.000 0.190 80 E C 0.352 176.929 176.600 -0.039 0.000 0.979 80 E CA 1.161 57.545 56.400 -0.027 0.000 0.807 80 E CB 0.079 29.758 29.700 -0.034 0.000 0.761 80 E HN 0.331 nan 8.360 nan 0.000 0.454 81 G N 1.854 110.611 108.800 -0.072 0.000 3.353 81 G HA2 0.001 3.961 3.960 0.000 0.000 0.682 81 G HA3 0.001 3.961 3.960 0.000 0.000 0.682 81 G C -0.772 174.049 174.900 -0.131 0.000 1.192 81 G CA 0.024 45.072 45.100 -0.086 0.000 1.111 81 G HN 0.256 nan 8.290 nan 0.000 0.493 82 E N 0.280 120.340 120.200 -0.233 0.000 2.435 82 E HA 0.939 5.289 4.350 0.000 0.000 0.272 82 E C -0.257 176.144 176.600 -0.333 0.000 1.031 82 E CA -0.571 55.675 56.400 -0.257 0.000 0.872 82 E CB 1.029 30.563 29.700 -0.276 0.000 1.588 82 E HN 2.080 nan 8.360 nan 0.000 0.460 83 A N 0.673 123.322 122.820 -0.284 0.000 2.485 83 A HA 0.579 4.899 4.320 0.000 0.000 0.285 83 A C -1.099 176.378 177.584 -0.179 0.000 1.045 83 A CA -0.692 51.184 52.037 -0.268 0.000 0.792 83 A CB 0.356 19.142 19.000 -0.357 0.000 1.307 83 A HN 0.536 nan 8.150 nan 0.000 0.406 84 I N 2.316 122.844 120.570 -0.070 0.000 2.519 84 I HA 0.504 4.674 4.170 0.000 0.000 0.287 84 I C -0.225 175.870 176.117 -0.036 0.000 1.047 84 I CA -0.443 60.851 61.300 -0.010 0.000 1.381 84 I CB 1.513 39.570 38.000 0.095 0.000 1.417 84 I HN 0.374 nan 8.210 nan 0.000 0.540 85 V N 4.669 124.562 119.914 -0.035 0.000 3.130 85 V HA 0.582 4.702 4.120 0.000 0.000 0.310 85 V C -0.695 175.393 176.094 -0.009 0.000 1.158 85 V CA -0.632 61.646 62.300 -0.037 0.000 1.029 85 V CB 2.266 34.056 31.823 -0.055 0.000 1.057 85 V HN 0.946 nan 8.190 nan 0.000 0.436 86 E N 1.281 121.480 120.200 -0.003 0.000 2.401 86 E HA 0.782 5.132 4.350 0.000 0.000 0.280 86 E C -0.636 175.968 176.600 0.007 0.000 1.039 86 E CA -0.764 55.639 56.400 0.005 0.000 0.814 86 E CB 1.887 31.592 29.700 0.008 0.000 1.275 86 E HN 0.902 nan 8.360 nan 0.000 0.448 87 A N 1.024 123.849 122.820 0.009 0.000 2.256 87 A HA 0.557 4.877 4.320 0.000 0.000 0.276 87 A C 0.077 177.667 177.584 0.009 0.000 1.259 87 A CA 0.753 52.795 52.037 0.009 0.000 0.813 87 A CB 0.005 19.012 19.000 0.012 0.000 1.200 87 A HN 0.847 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.205 120.200 0.008 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.706 29.700 0.010 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440