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 2gy9_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.294 176.300 -0.011 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 V N 5.268 125.177 119.914 -0.009 0.000 2.694 2 V HA 0.468 4.588 4.120 0.000 0.000 0.306 2 V C -0.404 175.658 176.094 -0.053 0.000 1.054 2 V CA 1.430 63.705 62.300 -0.042 0.000 1.161 2 V CB 1.085 32.895 31.823 -0.023 0.000 0.916 2 V HN 0.961 nan 8.190 nan 0.000 0.490 3 T N 7.063 121.564 114.554 -0.089 0.000 2.916 3 T HA 0.579 4.929 4.350 0.000 0.000 0.305 3 T C -0.924 173.708 174.700 -0.113 0.000 1.119 3 T CA -0.304 61.750 62.100 -0.076 0.000 1.008 3 T CB 1.485 70.325 68.868 -0.048 0.000 1.129 3 T HN 0.486 nan 8.240 nan 0.000 0.480 4 I N 3.524 124.039 120.570 -0.092 0.000 2.337 4 I HA 0.484 4.654 4.170 0.000 0.000 0.285 4 I C 0.582 176.661 176.117 -0.062 0.000 1.041 4 I CA -0.407 60.834 61.300 -0.098 0.000 1.199 4 I CB 0.393 38.349 38.000 -0.075 0.000 1.370 4 I HN 0.552 nan 8.210 nan 0.000 0.470 5 R N 4.613 125.080 120.500 -0.056 0.000 3.150 5 R HA 0.886 5.226 4.340 0.000 0.000 0.236 5 R C -1.393 174.905 176.300 -0.005 0.000 1.469 5 R CA -1.104 54.978 56.100 -0.029 0.000 1.045 5 R CB 0.722 31.011 30.300 -0.019 0.000 1.481 5 R HN 0.120 nan 8.270 nan 0.000 0.506 6 L N 1.093 122.344 121.223 0.047 0.000 2.272 6 L HA 0.559 4.899 4.340 0.000 0.000 0.289 6 L C -0.312 176.632 176.870 0.123 0.000 1.032 6 L CA -0.443 54.486 54.840 0.148 0.000 0.810 6 L CB 1.630 43.863 42.059 0.290 0.000 1.205 6 L HN 0.815 nan 8.230 nan 0.000 0.422 7 A N 3.799 126.606 122.820 -0.021 0.000 2.289 7 A HA 0.549 4.869 4.320 0.000 0.000 0.298 7 A C 0.182 177.553 177.584 -0.355 0.000 1.208 7 A CA -0.572 51.342 52.037 -0.205 0.000 0.845 7 A CB 0.209 18.984 19.000 -0.375 0.000 1.125 7 A HN 0.723 nan 8.150 nan 0.000 0.517 8 R N 2.603 122.881 120.500 -0.370 0.000 2.248 8 R HA 0.252 4.592 4.340 0.000 0.000 0.337 8 R C -0.346 175.714 176.300 -0.401 0.000 1.106 8 R CA -0.281 55.486 56.100 -0.555 0.000 0.959 8 R CB -0.058 29.936 30.300 -0.509 0.000 1.075 8 R HN 0.935 nan 8.270 nan 0.000 0.480 9 H N 2.781 121.736 119.070 -0.192 0.000 2.502 9 H HA 0.091 4.647 4.556 0.000 0.000 0.283 9 H C 1.079 176.340 175.328 -0.111 0.000 1.015 9 H CA 0.710 56.708 56.048 -0.083 0.000 1.298 9 H CB -0.021 29.750 29.762 0.016 0.000 1.411 9 H HN 0.824 nan 8.280 nan 0.000 0.556 10 G N 0.923 109.667 108.800 -0.093 0.000 2.937 10 G HA2 0.031 3.991 3.960 0.000 0.000 0.313 10 G HA3 0.031 3.991 3.960 0.000 0.000 0.313 10 G C 0.036 174.864 174.900 -0.119 0.000 0.257 10 G CA 0.563 45.549 45.100 -0.190 0.000 1.209 10 G HN 0.626 nan 8.290 nan 0.000 0.211 11 A N 2.903 125.644 122.820 -0.131 0.000 2.347 11 A HA 0.862 5.182 4.320 0.000 0.000 0.301 11 A C 0.203 177.724 177.584 -0.105 0.000 1.163 11 A CA -0.940 51.046 52.037 -0.085 0.000 0.860 11 A CB 0.957 19.928 19.000 -0.049 0.000 1.367 11 A HN 0.589 nan 8.150 nan 0.000 0.461 12 K N 0.882 121.239 120.400 -0.072 0.000 2.405 12 K HA 0.190 4.510 4.320 0.000 0.000 0.276 12 K C -0.282 176.266 176.600 -0.086 0.000 1.099 12 K CA 0.657 56.904 56.287 -0.067 0.000 1.120 12 K CB -0.371 32.103 32.500 -0.044 0.000 0.877 12 K HN 0.568 nan 8.250 nan 0.000 0.472 13 K N 0.505 120.845 120.400 -0.100 0.000 3.209 13 K HA -0.255 4.065 4.320 0.000 0.000 0.289 13 K C -0.170 176.317 176.600 -0.188 0.000 1.191 13 K CA 1.112 57.330 56.287 -0.115 0.000 0.851 13 K CB -1.284 31.170 32.500 -0.077 0.000 1.242 13 K HN 0.602 nan 8.250 nan 0.000 0.480 14 R N 0.086 120.430 120.500 -0.260 0.000 2.701 14 R HA 0.146 4.486 4.340 0.000 0.000 0.281 14 R C -2.656 173.221 176.300 -0.705 0.000 1.367 14 R CA -1.457 54.356 56.100 -0.478 0.000 1.510 14 R CB 0.840 30.989 30.300 -0.251 0.000 1.306 14 R HN -0.093 nan 8.270 nan 0.000 0.682 15 P HA 0.160 nan 4.420 nan 0.000 0.279 15 P C -1.171 175.812 177.300 -0.528 0.000 1.318 15 P CA 0.047 62.878 63.100 -0.448 0.000 0.819 15 P CB 0.366 31.972 31.700 -0.158 0.000 0.927 16 F N 3.336 123.242 119.950 -0.074 0.000 2.540 16 F HA 0.439 4.966 4.527 0.000 0.000 0.317 16 F C 0.045 175.935 175.800 0.151 0.000 1.104 16 F CA -0.844 57.193 58.000 0.061 0.000 0.913 16 F CB 1.464 40.438 39.000 -0.043 0.000 1.170 16 F HN 0.208 nan 8.300 nan 0.000 0.450 17 Y N 0.786 121.360 120.300 0.456 0.000 2.468 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.342 17 Y C -0.143 176.016 175.900 0.433 0.000 1.021 17 Y CA -1.135 57.181 58.100 0.361 0.000 1.079 17 Y CB 1.800 40.488 38.460 0.381 0.000 1.226 17 Y HN 0.487 nan 8.280 nan 0.000 0.460 18 Q N 2.495 122.481 119.800 0.309 0.000 2.456 18 Q HA 0.385 4.725 4.340 0.000 0.000 0.252 18 Q C -1.262 174.788 176.000 0.084 0.000 1.042 18 Q CA -0.677 55.270 55.803 0.239 0.000 0.766 18 Q CB 1.371 30.127 28.738 0.029 0.000 1.196 18 Q HN 0.715 nan 8.270 nan 0.000 0.504 19 V N 5.680 125.675 119.914 0.136 0.000 2.441 19 V HA 0.094 4.214 4.120 0.000 0.000 0.279 19 V C -0.742 175.347 176.094 -0.009 0.000 0.990 19 V CA 0.751 63.080 62.300 0.047 0.000 1.116 19 V CB 0.121 31.963 31.823 0.032 0.000 0.977 19 V HN 0.535 nan 8.190 nan 0.000 0.470 20 V N 6.193 126.071 119.914 -0.059 0.000 3.040 20 V HA 0.503 4.623 4.120 0.000 0.000 0.312 20 V C -0.308 175.708 176.094 -0.131 0.000 1.115 20 V CA -0.758 61.492 62.300 -0.084 0.000 0.998 20 V CB 2.415 34.147 31.823 -0.152 0.000 1.042 20 V HN 0.567 nan 8.190 nan 0.000 0.433 21 V N 2.449 122.222 119.914 -0.236 0.000 2.370 21 V HA 0.897 5.017 4.120 0.000 0.000 0.279 21 V C 0.253 176.134 176.094 -0.354 0.000 1.029 21 V CA 0.097 62.121 62.300 -0.460 0.000 0.870 21 V CB 0.822 31.949 31.823 -1.160 0.000 0.984 21 V HN 1.145 nan 8.190 nan 0.000 0.451 22 A N 3.454 126.134 122.820 -0.233 0.000 2.610 22 A HA 0.560 4.880 4.320 0.000 0.000 0.291 22 A C -0.973 176.555 177.584 -0.094 0.000 1.086 22 A CA -0.665 51.295 52.037 -0.128 0.000 0.677 22 A CB 1.297 20.292 19.000 -0.008 0.000 1.278 22 A HN 0.657 nan 8.150 nan 0.000 0.414 23 D N 0.676 121.042 120.400 -0.055 0.000 2.458 23 D HA 0.063 4.703 4.640 0.000 0.000 0.243 23 D C 1.349 177.635 176.300 -0.023 0.000 1.146 23 D CA 0.989 54.970 54.000 -0.032 0.000 0.877 23 D CB 1.454 42.246 40.800 -0.014 0.000 1.176 23 D HN 0.472 nan 8.370 nan 0.000 0.461 24 S N 3.799 119.486 115.700 -0.021 0.000 2.440 24 S HA -0.156 4.315 4.470 0.000 0.000 0.238 24 S C 1.743 176.338 174.600 -0.008 0.000 1.010 24 S CA 1.030 59.221 58.200 -0.015 0.000 0.972 24 S CB 0.091 63.283 63.200 -0.013 0.000 0.774 24 S HN 0.477 nan 8.310 nan 0.000 0.501 25 R N 1.094 121.590 120.500 -0.005 0.000 2.062 25 R HA 0.077 4.417 4.340 0.000 0.000 0.229 25 R C 0.626 176.926 176.300 0.001 0.000 1.128 25 R CA 0.649 56.748 56.100 -0.001 0.000 0.960 25 R CB -0.516 29.784 30.300 0.000 0.000 0.855 25 R HN 0.425 nan 8.270 nan 0.000 0.432 26 N N 1.296 119.997 118.700 0.002 0.000 2.283 26 N HA -0.032 4.708 4.740 0.000 0.000 0.236 26 N C -0.085 175.431 175.510 0.009 0.000 1.252 26 N CA 0.480 53.535 53.050 0.009 0.000 0.856 26 N CB 0.359 38.856 38.487 0.016 0.000 1.099 26 N HN 0.194 nan 8.380 nan 0.000 0.444 27 A N 1.494 124.321 122.820 0.012 0.000 2.409 27 A HA 0.021 4.341 4.320 0.000 0.000 0.246 27 A C 1.567 179.154 177.584 0.005 0.000 1.099 27 A CA -0.101 51.941 52.037 0.008 0.000 0.789 27 A CB 0.220 19.225 19.000 0.008 0.000 1.053 27 A HN 0.823 nan 8.150 nan 0.000 0.503 28 R N 0.229 120.727 120.500 -0.004 0.000 2.096 28 R HA -0.110 4.230 4.340 0.000 0.000 0.235 28 R C 0.092 176.371 176.300 -0.035 0.000 1.127 28 R CA 1.933 58.025 56.100 -0.014 0.000 0.968 28 R CB -0.356 29.937 30.300 -0.012 0.000 0.861 28 R HN 0.749 nan 8.270 nan 0.000 0.440 29 N N 0.811 119.494 118.700 -0.028 0.000 2.535 29 N HA 0.189 4.929 4.740 0.000 0.000 0.294 29 N C -0.533 174.988 175.510 0.018 0.000 1.408 29 N CA -0.394 52.633 53.050 -0.039 0.000 0.927 29 N CB 1.491 39.943 38.487 -0.058 0.000 1.276 29 N HN 0.324 nan 8.380 nan 0.000 0.505 30 G N 0.158 108.988 108.800 0.050 0.000 2.857 30 G HA2 0.260 4.220 3.960 0.000 0.000 0.217 30 G HA3 0.260 4.220 3.960 0.000 0.000 0.217 30 G C -0.419 174.577 174.900 0.160 0.000 1.357 30 G CA -0.604 44.543 45.100 0.078 0.000 1.033 30 G HN 0.178 nan 8.290 nan 0.000 0.571 31 R N 0.134 120.695 120.500 0.102 0.000 2.404 31 R HA 0.226 4.566 4.340 0.000 0.000 0.315 31 R C -0.580 175.776 176.300 0.093 0.000 1.032 31 R CA -0.194 55.942 56.100 0.061 0.000 0.992 31 R CB -0.312 29.974 30.300 -0.023 0.000 0.959 31 R HN 0.335 nan 8.270 nan 0.000 0.428 32 F N 3.747 123.684 119.950 -0.022 0.000 2.440 32 F HA 0.372 4.899 4.527 0.000 0.000 0.328 32 F C 0.891 176.670 175.800 -0.036 0.000 1.070 32 F CA -1.374 56.600 58.000 -0.043 0.000 1.011 32 F CB 0.363 39.335 39.000 -0.046 0.000 1.226 32 F HN 0.178 nan 8.300 nan 0.000 0.491 33 I N -0.069 120.504 120.570 0.005 0.000 2.233 33 I HA 0.029 4.199 4.170 0.000 0.000 0.243 33 I C 0.476 176.604 176.117 0.017 0.000 1.093 33 I CA 1.379 62.646 61.300 -0.056 0.000 1.380 33 I CB -0.865 37.051 38.000 -0.141 0.000 1.067 33 I HN 0.868 nan 8.210 nan 0.000 0.413 34 E N 1.092 121.386 120.200 0.156 0.000 2.422 34 E HA 0.176 4.526 4.350 0.000 0.000 0.289 34 E C -0.843 175.964 176.600 0.345 0.000 0.985 34 E CA -0.741 55.834 56.400 0.292 0.000 0.812 34 E CB 1.547 31.464 29.700 0.363 0.000 1.226 34 E HN 0.068 nan 8.360 nan 0.000 0.419 35 R N 3.473 124.215 120.500 0.405 0.000 2.340 35 R HA 0.243 4.583 4.340 0.000 0.000 0.300 35 R C -0.045 176.367 176.300 0.186 0.000 1.069 35 R CA -0.318 55.921 56.100 0.231 0.000 0.984 35 R CB 1.269 31.704 30.300 0.225 0.000 1.003 35 R HN 0.328 nan 8.270 nan 0.000 0.459 36 V N 1.146 121.133 119.914 0.122 0.000 3.661 36 V HA 0.330 4.450 4.120 0.000 0.000 0.271 36 V C 0.543 176.662 176.094 0.041 0.000 1.315 36 V CA 1.227 63.596 62.300 0.116 0.000 1.072 36 V CB 0.101 31.996 31.823 0.120 0.000 0.830 36 V HN 1.083 nan 8.190 nan 0.000 0.443 37 G N 0.117 108.934 108.800 0.028 0.000 2.356 37 G HA2 0.388 4.348 3.960 0.000 0.000 0.281 37 G HA3 0.388 4.348 3.960 0.000 0.000 0.281 37 G C -1.450 173.473 174.900 0.040 0.000 1.246 37 G CA -0.024 45.017 45.100 -0.098 0.000 0.889 37 G HN 0.631 nan 8.290 nan 0.000 0.486 38 F N -2.007 118.013 119.950 0.117 0.000 2.686 38 F HA 0.895 5.422 4.527 0.000 0.000 0.311 38 F C -1.812 174.148 175.800 0.268 0.000 1.128 38 F CA -2.338 55.763 58.000 0.168 0.000 0.946 38 F CB 1.798 40.839 39.000 0.068 0.000 1.336 38 F HN 0.758 nan 8.300 nan 0.000 0.457 39 F N 2.010 122.251 119.950 0.484 0.000 2.574 39 F HA 0.500 5.027 4.527 0.000 0.000 0.313 39 F C -1.653 174.406 175.800 0.432 0.000 1.130 39 F CA -1.220 56.999 58.000 0.365 0.000 0.936 39 F CB 2.062 41.189 39.000 0.210 0.000 1.219 39 F HN 0.800 nan 8.300 nan 0.000 0.445 40 N N 7.620 126.140 118.700 -0.299 0.000 2.626 40 N HA 0.347 5.087 4.740 0.000 0.000 0.249 40 N C -2.281 172.832 175.510 -0.662 0.000 1.021 40 N CA -1.961 50.943 53.050 -0.243 0.000 0.886 40 N CB 1.826 40.358 38.487 0.074 0.000 1.149 40 N HN 0.262 nan 8.380 nan 0.000 0.517 41 P HA -0.191 nan 4.420 nan 0.000 0.216 41 P C 1.084 178.297 177.300 -0.145 0.000 1.157 41 P CA 0.879 63.675 63.100 -0.507 0.000 0.880 41 P CB 0.266 31.832 31.700 -0.224 0.000 0.791 42 I N -1.874 118.636 120.570 -0.099 0.000 3.030 42 I HA 0.264 4.434 4.170 0.000 0.000 0.270 42 I C 0.755 176.879 176.117 0.012 0.000 1.211 42 I CA 0.359 61.644 61.300 -0.026 0.000 1.479 42 I CB -0.930 37.051 38.000 -0.031 0.000 1.105 42 I HN -0.014 nan 8.210 nan 0.000 0.447 43 A N 0.057 122.890 122.820 0.023 0.000 2.783 43 A HA -0.293 4.027 4.320 0.000 0.000 0.292 43 A C 1.848 179.465 177.584 0.054 0.000 1.495 43 A CA 1.030 53.099 52.037 0.053 0.000 0.787 43 A CB -2.586 16.451 19.000 0.062 0.000 1.017 43 A HN 0.510 nan 8.150 nan 0.000 0.516 44 S N -0.758 114.985 115.700 0.072 0.000 2.427 44 S HA -0.021 4.449 4.470 0.000 0.000 0.224 44 S C 1.764 176.396 174.600 0.053 0.000 1.047 44 S CA 1.094 59.327 58.200 0.055 0.000 0.953 44 S CB -0.191 63.037 63.200 0.047 0.000 0.824 44 S HN 0.942 nan 8.310 nan 0.000 0.502 45 E N 0.601 120.856 120.200 0.090 0.000 2.058 45 E HA -0.098 4.252 4.350 0.000 0.000 0.194 45 E C 0.074 176.639 176.600 -0.058 0.000 0.997 45 E CA 0.931 57.339 56.400 0.013 0.000 0.801 45 E CB -0.056 29.595 29.700 -0.082 0.000 0.746 45 E HN 0.148 nan 8.360 nan 0.000 0.450 46 K N -0.039 120.320 120.400 -0.069 0.000 2.477 46 K HA 0.236 4.556 4.320 0.000 0.000 0.255 46 K C 0.226 176.826 176.600 -0.001 0.000 0.952 46 K CA -0.442 55.810 56.287 -0.058 0.000 0.826 46 K CB 1.683 34.112 32.500 -0.119 0.000 1.331 46 K HN 0.016 nan 8.250 nan 0.000 0.437 47 E N 0.849 121.057 120.200 0.014 0.000 2.153 47 E HA -0.153 4.197 4.350 0.000 0.000 0.194 47 E C -0.457 176.181 176.600 0.064 0.000 0.988 47 E CA 1.194 57.615 56.400 0.035 0.000 0.811 47 E CB 0.180 29.897 29.700 0.029 0.000 0.746 47 E HN 0.364 nan 8.360 nan 0.000 0.466 48 E N 0.795 121.045 120.200 0.083 0.000 1.774 48 E HA 0.052 4.402 4.350 0.000 0.000 0.265 48 E C 0.920 177.652 176.600 0.221 0.000 1.207 48 E CA 0.046 56.533 56.400 0.145 0.000 1.054 48 E CB 0.125 29.938 29.700 0.189 0.000 1.074 48 E HN 0.275 nan 8.360 nan 0.000 0.433 49 G N 2.807 111.712 108.800 0.175 0.000 2.513 49 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 49 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 49 G C 0.612 175.717 174.900 0.342 0.000 1.160 49 G CA 1.481 46.708 45.100 0.212 0.000 0.767 49 G HN 0.534 nan 8.290 nan 0.000 0.571 50 T N -3.702 111.010 114.554 0.262 0.000 2.923 50 T HA 0.631 4.981 4.350 0.000 0.000 0.311 50 T C -1.022 173.571 174.700 -0.179 0.000 1.183 50 T CA -0.916 61.257 62.100 0.121 0.000 1.020 50 T CB 2.816 71.781 68.868 0.163 0.000 1.165 50 T HN 0.225 nan 8.240 nan 0.000 0.482 51 R N 2.687 122.776 120.500 -0.685 0.000 2.412 51 R HA 0.452 4.792 4.340 0.000 0.000 0.304 51 R C 0.188 176.240 176.300 -0.413 0.000 1.066 51 R CA -0.875 54.889 56.100 -0.561 0.000 0.923 51 R CB 1.020 30.857 30.300 -0.772 0.000 1.156 51 R HN 0.623 nan 8.270 nan 0.000 0.513 52 L N 2.757 123.861 121.223 -0.199 0.000 2.131 52 L HA 0.078 4.418 4.340 0.000 0.000 0.206 52 L C 0.393 177.224 176.870 -0.065 0.000 1.087 52 L CA 1.702 56.473 54.840 -0.114 0.000 0.767 52 L CB -0.172 41.848 42.059 -0.065 0.000 0.917 52 L HN 0.920 nan 8.230 nan 0.000 0.441 53 D N -0.677 119.690 120.400 -0.056 0.000 2.718 53 D HA -0.236 4.404 4.640 0.000 0.000 0.242 53 D C 1.265 177.573 176.300 0.013 0.000 1.123 53 D CA 0.744 54.736 54.000 -0.015 0.000 0.690 53 D CB -0.945 39.856 40.800 0.002 0.000 1.059 53 D HN 0.356 nan 8.370 nan 0.000 0.429 54 L N 1.632 122.858 121.223 0.005 0.000 2.064 54 L HA -0.302 4.038 4.340 0.000 0.000 0.234 54 L C 2.001 178.893 176.870 0.037 0.000 1.103 54 L CA 2.925 57.776 54.840 0.018 0.000 0.824 54 L CB -0.535 41.529 42.059 0.008 0.000 0.919 54 L HN 0.265 nan 8.230 nan 0.000 0.447 55 D N -1.194 119.222 120.400 0.026 0.000 2.191 55 D HA -0.276 4.364 4.640 0.000 0.000 0.195 55 D C 2.222 178.551 176.300 0.048 0.000 1.003 55 D CA 1.756 55.771 54.000 0.026 0.000 0.867 55 D CB -0.139 40.664 40.800 0.005 0.000 0.926 55 D HN 0.304 nan 8.370 nan 0.000 0.450 56 R N 1.002 121.543 120.500 0.068 0.000 2.075 56 R HA -0.038 4.302 4.340 0.000 0.000 0.230 56 R C 2.438 178.869 176.300 0.218 0.000 1.140 56 R CA 0.885 57.058 56.100 0.122 0.000 0.928 56 R CB -1.007 29.383 30.300 0.151 0.000 0.834 56 R HN 0.229 nan 8.270 nan 0.000 0.429 57 I N 0.123 120.823 120.570 0.217 0.000 2.361 57 I HA -0.196 3.974 4.170 0.000 0.000 0.251 57 I C 1.679 177.911 176.117 0.190 0.000 1.133 57 I CA 1.540 62.993 61.300 0.255 0.000 1.413 57 I CB -0.237 37.851 38.000 0.146 0.000 1.073 57 I HN 0.345 nan 8.210 nan 0.000 0.424 58 A N -0.225 122.669 122.820 0.124 0.000 2.076 58 A HA -0.322 3.998 4.320 0.000 0.000 0.220 58 A C 2.022 179.664 177.584 0.097 0.000 1.160 58 A CA 2.151 54.240 52.037 0.087 0.000 0.653 58 A CB -0.908 18.128 19.000 0.060 0.000 0.801 58 A HN 0.713 nan 8.150 nan 0.000 0.455 59 H N -2.410 116.649 119.070 -0.019 0.000 2.306 59 H HA -0.061 4.495 4.556 0.000 0.000 0.307 59 H C 1.777 177.047 175.328 -0.097 0.000 1.061 59 H CA 1.651 57.626 56.048 -0.122 0.000 1.359 59 H CB -0.466 29.136 29.762 -0.268 0.000 1.407 59 H HN 0.579 nan 8.280 nan 0.000 0.517 60 W N 0.543 121.820 121.300 -0.039 0.000 2.342 60 W HA -0.061 4.599 4.660 0.000 0.000 0.297 60 W C 0.533 176.997 176.519 -0.091 0.000 1.213 60 W CA 0.742 58.030 57.345 -0.095 0.000 1.251 60 W CB -0.259 29.201 29.460 0.000 0.000 1.136 60 W HN -0.070 nan 8.180 nan 0.000 0.526 61 V N 1.510 121.525 119.914 0.169 0.000 2.439 61 V HA 0.356 4.476 4.120 0.000 0.000 0.271 61 V C 1.029 177.137 176.094 0.022 0.000 1.040 61 V CA 1.371 63.723 62.300 0.087 0.000 1.002 61 V CB 0.047 31.913 31.823 0.072 0.000 1.000 61 V HN 0.501 nan 8.190 nan 0.000 0.477 62 G N 4.677 113.483 108.800 0.011 0.000 2.278 62 G HA2 -0.249 3.711 3.960 0.000 0.000 0.210 62 G HA3 -0.249 3.711 3.960 0.000 0.000 0.210 62 G C 0.768 175.643 174.900 -0.042 0.000 1.000 62 G CA 0.365 45.455 45.100 -0.018 0.000 0.635 62 G HN 0.684 nan 8.290 nan 0.000 0.495 63 Q N 0.858 120.624 119.800 -0.057 0.000 2.451 63 Q HA 0.437 4.777 4.340 0.000 0.000 0.206 63 Q C 1.867 177.882 176.000 0.025 0.000 0.947 63 Q CA 2.063 57.823 55.803 -0.072 0.000 0.937 63 Q CB -0.161 28.489 28.738 -0.146 0.000 1.025 63 Q HN 1.777 nan 8.270 nan 0.000 0.511 64 G N -1.488 107.338 108.800 0.043 0.000 2.192 64 G HA2 -0.142 3.818 3.960 0.000 0.000 0.193 64 G HA3 -0.142 3.818 3.960 0.000 0.000 0.193 64 G C 0.058 174.995 174.900 0.061 0.000 0.999 64 G CA -0.175 44.953 45.100 0.047 0.000 0.659 64 G HN 0.665 nan 8.290 nan 0.000 0.503 65 A N 0.721 123.601 122.820 0.099 0.000 2.404 65 A HA 0.699 5.019 4.320 0.000 0.000 0.273 65 A C 0.524 178.133 177.584 0.041 0.000 1.144 65 A CA 1.143 53.227 52.037 0.078 0.000 0.806 65 A CB 0.610 19.700 19.000 0.149 0.000 1.080 65 A HN 1.121 nan 8.150 nan 0.000 0.509 66 T N 3.054 117.614 114.554 0.009 0.000 2.867 66 T HA 0.572 4.922 4.350 0.000 0.000 0.282 66 T C -0.064 174.628 174.700 -0.013 0.000 1.000 66 T CA -0.584 61.517 62.100 0.001 0.000 1.042 66 T CB 0.022 68.888 68.868 -0.004 0.000 0.973 66 T HN 0.692 nan 8.240 nan 0.000 0.465 67 I N 2.094 122.656 120.570 -0.012 0.000 2.359 67 I HA 0.590 4.760 4.170 0.000 0.000 0.294 67 I C 0.517 176.616 176.117 -0.029 0.000 0.987 67 I CA -0.815 60.471 61.300 -0.024 0.000 1.225 67 I CB 1.578 39.566 38.000 -0.021 0.000 1.366 67 I HN 0.416 nan 8.210 nan 0.000 0.466 68 S N 3.981 119.660 115.700 -0.036 0.000 2.598 68 S HA -0.007 4.463 4.470 0.000 0.000 0.256 68 S C 0.856 175.430 174.600 -0.044 0.000 1.350 68 S CA -0.346 57.832 58.200 -0.036 0.000 0.984 68 S CB 0.475 63.653 63.200 -0.036 0.000 0.930 68 S HN 0.725 nan 8.310 nan 0.000 0.577 69 D N 0.904 121.279 120.400 -0.043 0.000 2.097 69 D HA -0.082 4.558 4.640 0.000 0.000 0.195 69 D C 2.040 178.298 176.300 -0.071 0.000 0.989 69 D CA 1.020 54.991 54.000 -0.048 0.000 0.827 69 D CB -0.033 40.744 40.800 -0.039 0.000 0.966 69 D HN 0.276 nan 8.370 nan 0.000 0.456 70 R N 0.874 121.323 120.500 -0.085 0.000 2.062 70 R HA -0.059 4.281 4.340 0.000 0.000 0.231 70 R C 2.441 178.638 176.300 -0.173 0.000 1.136 70 R CA 0.380 56.400 56.100 -0.133 0.000 0.948 70 R CB -1.287 28.929 30.300 -0.140 0.000 0.845 70 R HN 0.145 nan 8.270 nan 0.000 0.430 71 V N 1.444 121.275 119.914 -0.138 0.000 2.392 71 V HA -0.218 3.902 4.120 0.000 0.000 0.249 71 V C 2.263 178.286 176.094 -0.119 0.000 1.059 71 V CA 2.037 64.255 62.300 -0.137 0.000 1.051 71 V CB -0.634 31.140 31.823 -0.082 0.000 0.658 71 V HN 0.372 nan 8.190 nan 0.000 0.455 72 A N -0.219 122.548 122.820 -0.089 0.000 1.940 72 A HA -0.115 4.205 4.320 0.000 0.000 0.219 72 A C 2.429 179.964 177.584 -0.082 0.000 1.176 72 A CA 2.313 54.309 52.037 -0.069 0.000 0.631 72 A CB -0.972 17.997 19.000 -0.052 0.000 0.814 72 A HN 0.851 nan 8.150 nan 0.000 0.446 73 A N -0.158 122.597 122.820 -0.108 0.000 1.877 73 A HA -0.034 4.286 4.320 0.000 0.000 0.216 73 A C 2.182 179.685 177.584 -0.136 0.000 1.186 73 A CA 1.502 53.471 52.037 -0.114 0.000 0.620 73 A CB -0.633 18.287 19.000 -0.133 0.000 0.822 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 L N -0.993 120.108 121.223 -0.203 0.000 2.017 74 L HA -0.191 4.149 4.340 0.000 0.000 0.208 74 L C 2.433 179.230 176.870 -0.122 0.000 1.073 74 L CA 1.069 55.778 54.840 -0.218 0.000 0.745 74 L CB -0.637 41.212 42.059 -0.350 0.000 0.894 74 L HN 0.269 nan 8.230 nan 0.000 0.432 75 I N 0.166 120.676 120.570 -0.101 0.000 2.286 75 I HA -0.282 3.888 4.170 0.000 0.000 0.248 75 I C 2.561 178.651 176.117 -0.045 0.000 1.115 75 I CA 1.414 62.678 61.300 -0.060 0.000 1.392 75 I CB -0.603 37.372 38.000 -0.042 0.000 1.065 75 I HN 0.188 nan 8.210 nan 0.000 0.418 76 K N 0.330 120.700 120.400 -0.050 0.000 2.209 76 K HA -0.217 4.103 4.320 0.000 0.000 0.204 76 K C 2.097 178.677 176.600 -0.033 0.000 1.048 76 K CA 1.150 57.415 56.287 -0.036 0.000 0.940 76 K CB -0.033 32.444 32.500 -0.039 0.000 0.729 76 K HN 0.203 nan 8.250 nan 0.000 0.451 77 E N 1.387 121.562 120.200 -0.042 0.000 2.274 77 E HA -0.087 4.263 4.350 0.000 0.000 0.194 77 E C 0.672 177.259 176.600 -0.022 0.000 0.996 77 E CA 0.955 57.337 56.400 -0.031 0.000 0.840 77 E CB -0.496 29.183 29.700 -0.036 0.000 0.772 77 E HN 0.226 nan 8.360 nan 0.000 0.491 78 V N 0.000 119.897 119.914 -0.028 0.000 2.409 78 V HA 0.000 4.120 4.120 0.000 0.000 0.244 78 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 78 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 78 V HN 0.000 nan 8.190 nan 0.000 0.556