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 3i1r_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N -0.063 108.737 108.800 0.000 0.000 2.309 7 G HA2 0.003 3.963 3.960 -0.000 0.000 0.183 7 G HA3 0.003 3.963 3.960 -0.000 0.000 0.183 7 G C 0.301 175.201 174.900 -0.000 0.000 1.063 7 G CA 0.118 45.218 45.100 -0.000 0.000 0.768 7 G HN 0.928 nan 8.290 nan 0.000 0.490 8 S N -0.951 114.749 115.700 -0.000 0.000 2.624 8 S HA 0.895 5.365 4.470 -0.000 0.000 0.263 8 S C 0.720 175.320 174.600 -0.000 0.000 1.287 8 S CA 1.043 59.243 58.200 0.000 0.000 0.990 8 S CB 1.856 65.056 63.200 0.000 0.000 0.950 8 S HN 1.750 nan 8.310 nan 0.000 0.561 9 T N 0.324 114.878 114.554 -0.000 0.000 2.612 9 T HA 0.109 4.458 4.350 -0.000 0.000 0.157 9 T C -1.644 173.056 174.700 -0.000 0.000 2.550 9 T CA -0.189 61.911 62.100 -0.000 0.000 1.021 9 T CB -0.941 67.927 68.868 -0.000 0.000 2.552 9 T HN 0.940 nan 8.240 nan 0.000 0.264 10 R N 0.278 120.778 120.500 -0.000 0.000 3.683 10 R HA 0.084 4.424 4.340 -0.000 0.000 0.557 10 R C -0.928 175.371 176.300 -0.001 0.000 0.304 10 R CA 0.986 57.085 56.100 -0.001 0.000 1.724 10 R CB -0.903 29.396 30.300 -0.001 0.000 1.069 10 R HN 0.983 nan 8.270 nan 0.000 0.564 11 N N -1.684 117.016 118.700 -0.001 0.000 3.452 11 N HA 0.324 5.064 4.740 -0.000 0.000 0.231 11 N C -0.657 174.852 175.510 -0.001 0.000 1.264 11 N CA 0.304 53.353 53.050 -0.001 0.000 0.928 11 N CB 1.432 39.919 38.487 -0.000 0.000 1.547 11 N HN 0.693 nan 8.380 nan 0.000 0.509 12 G N 0.506 109.305 108.800 -0.001 0.000 2.716 12 G HA2 0.304 4.264 3.960 -0.000 0.000 0.251 12 G HA3 0.304 4.264 3.960 -0.000 0.000 0.251 12 G C -0.018 174.881 174.900 -0.002 0.000 1.224 12 G CA -0.077 45.022 45.100 -0.002 0.000 0.891 12 G HN 0.715 nan 8.290 nan 0.000 0.561 13 R N -0.408 120.090 120.500 -0.003 0.000 2.732 13 R HA 0.385 4.725 4.340 -0.000 0.000 0.278 13 R C 0.573 176.871 176.300 -0.002 0.000 0.976 13 R CA -0.072 56.027 56.100 -0.003 0.000 0.963 13 R CB 0.934 31.232 30.300 -0.003 0.000 1.150 13 R HN 0.632 nan 8.270 nan 0.000 0.478 14 D N 0.611 121.010 120.400 -0.002 0.000 3.950 14 D HA -0.383 4.257 4.640 -0.000 0.000 0.220 14 D C 0.086 176.386 176.300 -0.001 0.000 0.728 14 D CA 3.118 57.118 54.000 -0.001 0.000 0.821 14 D CB -0.538 40.261 40.800 -0.002 0.000 0.384 14 D HN 0.625 nan 8.370 nan 0.000 0.299 15 S N -2.781 112.918 115.700 -0.002 0.000 1.302 15 S HA -0.157 4.313 4.470 -0.000 0.000 0.251 15 S C 0.350 174.950 174.600 -0.001 0.000 0.713 15 S CA 1.456 59.655 58.200 -0.003 0.000 1.038 15 S CB -0.830 62.368 63.200 -0.002 0.000 1.095 15 S HN 0.580 nan 8.310 nan 0.000 0.490 16 E N -0.242 119.959 120.200 0.001 0.000 3.387 16 E HA -0.267 4.083 4.350 -0.000 0.000 0.321 16 E C 0.636 177.240 176.600 0.007 0.000 1.312 16 E CA 2.157 58.559 56.400 0.003 0.000 1.632 16 E CB -2.032 27.669 29.700 0.001 0.000 1.680 16 E HN 2.190 nan 8.360 nan 0.000 0.435 17 A N 1.973 124.797 122.820 0.007 0.000 6.861 17 A HA 0.074 4.394 4.320 -0.000 0.000 0.278 17 A C 0.197 177.792 177.584 0.018 0.000 2.084 17 A CA 3.299 55.344 52.037 0.013 0.000 0.701 17 A CB -0.849 18.158 19.000 0.013 0.000 1.283 17 A HN 1.797 nan 8.150 nan 0.000 0.398 18 K N -2.006 118.410 120.400 0.026 0.000 5.333 18 K HA 0.057 4.377 4.320 -0.000 0.000 0.821 18 K C -0.103 176.527 176.600 0.050 0.000 2.144 18 K CA 1.452 57.760 56.287 0.035 0.000 1.648 18 K CB -0.596 31.920 32.500 0.026 0.000 3.100 18 K HN 2.019 nan 8.250 nan 0.000 0.215 19 R N 4.417 124.965 120.500 0.080 0.000 2.474 19 R HA 0.003 4.343 4.340 -0.000 0.000 0.290 19 R C 0.606 176.949 176.300 0.073 0.000 0.918 19 R CA 0.882 57.054 56.100 0.120 0.000 1.130 19 R CB -0.018 30.402 30.300 0.200 0.000 0.881 19 R HN 0.523 nan 8.270 nan 0.000 0.416 20 L N 1.957 123.204 121.223 0.041 0.000 2.425 20 L HA 0.230 4.570 4.340 -0.000 0.000 0.215 20 L C 1.450 178.269 176.870 -0.084 0.000 1.065 20 L CA 0.678 55.512 54.840 -0.010 0.000 0.842 20 L CB -0.060 41.985 42.059 -0.024 0.000 1.033 20 L HN 0.917 nan 8.230 nan 0.000 0.474 21 G N -0.668 108.065 108.800 -0.112 0.000 2.568 21 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 21 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 21 G C -1.252 173.674 174.900 0.043 0.000 1.347 21 G CA -0.068 44.850 45.100 -0.303 0.000 1.039 21 G HN -0.096 nan 8.290 nan 0.000 0.523 22 V N -1.455 118.616 119.914 0.262 0.000 3.265 22 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 22 V C -0.011 176.425 176.094 0.569 0.000 1.684 22 V CA 0.461 63.070 62.300 0.515 0.000 1.032 22 V CB 1.395 33.418 31.823 0.332 0.000 1.250 22 V HN 1.795 nan 8.190 nan 0.000 0.468 23 K N 2.049 122.706 120.400 0.429 0.000 2.326 23 K HA -0.276 4.044 4.320 -0.000 0.000 0.145 23 K C 0.027 176.809 176.600 0.304 0.000 1.453 23 K CA 1.600 58.066 56.287 0.298 0.000 0.694 23 K CB -1.045 31.535 32.500 0.133 0.000 0.547 23 K HN 1.885 nan 8.250 nan 0.000 0.982 24 R N 0.738 121.342 120.500 0.173 0.000 2.694 24 R HA 0.562 4.902 4.340 -0.000 0.000 0.268 24 R C -0.946 175.460 176.300 0.177 0.000 1.061 24 R CA 0.345 56.530 56.100 0.142 0.000 1.133 24 R CB 0.330 30.664 30.300 0.057 0.000 1.020 24 R HN 0.577 nan 8.270 nan 0.000 0.475 25 F N 0.819 120.803 119.950 0.056 0.000 2.689 25 F HA 0.298 4.825 4.527 -0.000 0.000 0.314 25 F C 1.044 176.868 175.800 0.040 0.000 1.068 25 F CA -0.168 57.862 58.000 0.051 0.000 1.023 25 F CB 1.206 40.246 39.000 0.067 0.000 1.264 25 F HN 0.657 nan 8.300 nan 0.000 0.474 26 G N 2.523 111.577 108.800 0.423 0.000 2.728 26 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.224 26 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.224 26 G C 1.107 176.109 174.900 0.170 0.000 1.139 26 G CA 0.930 46.172 45.100 0.237 0.000 0.761 26 G HN 2.096 nan 8.290 nan 0.000 0.621 27 G N 0.100 108.996 108.800 0.160 0.000 2.247 27 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.260 27 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.260 27 G C 0.123 175.052 174.900 0.049 0.000 0.852 27 G CA 0.802 45.936 45.100 0.058 0.000 1.281 27 G HN 0.850 nan 8.290 nan 0.000 0.378 28 E N 0.828 121.049 120.200 0.036 0.000 2.435 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.256 28 E C 1.890 178.514 176.600 0.039 0.000 1.245 28 E CA 0.353 56.776 56.400 0.037 0.000 0.989 28 E CB 0.071 29.788 29.700 0.029 0.000 0.983 28 E HN 0.224 nan 8.360 nan 0.000 0.480 29 S N -0.681 115.042 115.700 0.039 0.000 2.428 29 S HA -0.159 4.311 4.470 -0.000 0.000 0.240 29 S C 0.727 175.368 174.600 0.068 0.000 1.036 29 S CA 1.319 59.546 58.200 0.045 0.000 1.009 29 S CB -0.197 63.025 63.200 0.037 0.000 0.803 29 S HN 0.411 nan 8.310 nan 0.000 0.486 30 V N 1.317 121.276 119.914 0.074 0.000 5.120 30 V HA 0.269 4.389 4.120 -0.000 0.000 0.571 30 V C -0.977 175.182 176.094 0.108 0.000 1.713 30 V CA -0.440 61.942 62.300 0.137 0.000 2.909 30 V CB -0.294 31.614 31.823 0.142 0.000 0.484 30 V HN 0.218 nan 8.190 nan 0.000 0.536 31 L N 1.862 123.129 121.223 0.074 0.000 2.439 31 L HA 0.693 5.033 4.340 -0.000 0.000 0.259 31 L C 1.393 178.308 176.870 0.075 0.000 1.129 31 L CA 0.120 54.980 54.840 0.034 0.000 0.803 31 L CB 1.062 43.109 42.059 -0.021 0.000 1.161 31 L HN 0.440 nan 8.230 nan 0.000 0.462 32 A N 0.998 123.840 122.820 0.037 0.000 2.916 32 A HA 0.256 4.576 4.320 -0.000 0.000 0.254 32 A C 1.047 178.656 177.584 0.042 0.000 1.544 32 A CA -0.033 52.045 52.037 0.067 0.000 1.224 32 A CB -1.378 17.634 19.000 0.021 0.000 1.012 32 A HN 0.864 nan 8.150 nan 0.000 0.636 33 G N 0.627 109.441 108.800 0.024 0.000 2.662 33 G HA2 0.383 4.343 3.960 -0.000 0.000 0.285 33 G HA3 0.383 4.343 3.960 -0.000 0.000 0.285 33 G C 0.276 175.178 174.900 0.004 0.000 0.672 33 G CA 0.865 45.953 45.100 -0.021 0.000 2.098 33 G HN 1.690 nan 8.290 nan 0.000 0.538 34 S N 1.257 116.978 115.700 0.035 0.000 2.908 34 S HA -0.155 4.315 4.470 -0.000 0.000 0.862 34 S C 0.037 174.669 174.600 0.054 0.000 0.641 34 S CA -0.176 58.063 58.200 0.066 0.000 1.561 34 S CB -1.379 61.867 63.200 0.077 0.000 1.088 34 S HN 0.805 nan 8.310 nan 0.000 0.719 35 I N 5.469 126.067 120.570 0.046 0.000 4.082 35 I HA 0.362 4.532 4.170 -0.000 0.000 0.337 35 I C 0.550 176.687 176.117 0.033 0.000 1.352 35 I CA -0.460 60.862 61.300 0.037 0.000 1.097 35 I CB 0.120 38.133 38.000 0.022 0.000 1.048 35 I HN 0.750 nan 8.210 nan 0.000 0.393 36 I N 2.708 123.299 120.570 0.035 0.000 3.115 36 I HA -0.096 4.074 4.170 -0.000 0.000 0.298 36 I C 0.719 176.854 176.117 0.030 0.000 1.162 36 I CA 0.165 61.481 61.300 0.026 0.000 1.648 36 I CB -0.534 37.479 38.000 0.021 0.000 1.551 36 I HN -0.042 nan 8.210 nan 0.000 0.764 37 V N 6.770 126.708 119.914 0.040 0.000 3.799 37 V HA 0.127 4.247 4.120 -0.000 0.000 0.273 37 V C 1.240 177.391 176.094 0.094 0.000 0.973 37 V CA -0.569 61.779 62.300 0.080 0.000 0.979 37 V CB 0.104 31.950 31.823 0.039 0.000 1.242 37 V HN 0.825 nan 8.190 nan 0.000 0.426 38 R N 0.106 120.728 120.500 0.203 0.000 3.209 38 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 38 R C 0.265 176.578 176.300 0.021 0.000 0.958 38 R CA 1.081 57.265 56.100 0.140 0.000 0.651 38 R CB -1.813 28.523 30.300 0.060 0.000 1.142 38 R HN 0.943 nan 8.270 nan 0.000 0.441 39 Q N -0.132 119.621 119.800 -0.079 0.000 1.730 39 Q HA 0.067 4.407 4.340 -0.000 0.000 0.146 39 Q C 0.196 175.936 176.000 -0.433 0.000 0.511 39 Q CA -0.464 55.220 55.803 -0.199 0.000 0.816 39 Q CB 0.493 29.164 28.738 -0.113 0.000 0.925 39 Q HN 0.251 nan 8.270 nan 0.000 0.232 40 R N 0.663 120.857 120.500 -0.511 0.000 3.490 40 R HA -0.256 4.084 4.340 -0.000 0.000 0.243 40 R C 0.270 175.938 176.300 -1.054 0.000 1.017 40 R CA 1.254 56.998 56.100 -0.593 0.000 0.680 40 R CB -1.272 28.650 30.300 -0.630 0.000 1.056 40 R HN 0.653 nan 8.270 nan 0.000 0.484 41 G N -3.032 105.181 108.800 -0.978 0.000 3.584 41 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.152 41 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.152 41 G C 0.827 175.453 174.900 -0.457 0.000 1.298 41 G CA 0.373 44.996 45.100 -0.795 0.000 0.935 41 G HN 0.199 nan 8.290 nan 0.000 0.516 42 T N 1.623 116.029 114.554 -0.247 0.000 2.714 42 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 42 T C 0.545 175.189 174.700 -0.092 0.000 1.036 42 T CA 1.481 63.513 62.100 -0.113 0.000 1.148 42 T CB -0.157 68.675 68.868 -0.060 0.000 0.856 42 T HN 0.107 nan 8.240 nan 0.000 0.462 43 K N -0.297 119.992 120.400 -0.184 0.000 2.498 43 K HA 0.489 4.809 4.320 -0.000 0.000 0.254 43 K C -1.497 174.919 176.600 -0.306 0.000 0.933 43 K CA -0.579 55.635 56.287 -0.122 0.000 0.806 43 K CB 1.872 34.378 32.500 0.009 0.000 1.301 43 K HN 0.031 nan 8.250 nan 0.000 0.432 44 F N 2.052 121.826 119.950 -0.294 0.000 2.480 44 F HA 0.238 4.765 4.527 -0.000 0.000 0.329 44 F C 0.945 176.621 175.800 -0.207 0.000 1.091 44 F CA -0.654 57.054 58.000 -0.486 0.000 0.972 44 F CB 0.962 39.219 39.000 -1.238 0.000 1.150 44 F HN 0.382 nan 8.300 nan 0.000 0.467 45 H N 2.248 121.446 119.070 0.212 0.000 3.184 45 H HA 0.396 4.951 4.556 -0.000 0.000 0.274 45 H C -0.110 175.392 175.328 0.289 0.000 0.962 45 H CA 0.029 56.173 56.048 0.161 0.000 1.441 45 H CB -0.401 29.427 29.762 0.109 0.000 1.518 45 H HN 0.727 nan 8.280 nan 0.000 0.539 46 A N 4.620 127.571 122.820 0.219 0.000 3.132 46 A HA 0.588 4.908 4.320 -0.000 0.000 0.202 46 A C 1.679 179.265 177.584 0.004 0.000 1.689 46 A CA 0.083 52.203 52.037 0.137 0.000 1.770 46 A CB -0.596 18.489 19.000 0.141 0.000 1.510 46 A HN 0.703 nan 8.150 nan 0.000 0.470 47 G N -0.789 107.988 108.800 -0.038 0.000 2.611 47 G HA2 0.279 4.239 3.960 -0.000 0.000 0.147 47 G HA3 0.279 4.239 3.960 -0.000 0.000 0.147 47 G C 1.180 176.052 174.900 -0.047 0.000 1.798 47 G CA 0.997 46.064 45.100 -0.055 0.000 0.973 47 G HN 1.411 nan 8.290 nan 0.000 0.416 48 A N -0.070 122.723 122.820 -0.046 0.000 2.291 48 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 48 A C 0.905 178.447 177.584 -0.069 0.000 1.262 48 A CA 0.202 52.213 52.037 -0.044 0.000 0.867 48 A CB -0.803 18.181 19.000 -0.027 0.000 0.888 48 A HN 0.587 nan 8.150 nan 0.000 0.487 49 N N -0.252 118.392 118.700 -0.093 0.000 2.314 49 N HA 0.510 5.250 4.740 -0.000 0.000 0.294 49 N C -0.571 174.826 175.510 -0.188 0.000 1.029 49 N CA -0.250 52.698 53.050 -0.169 0.000 0.845 49 N CB 2.004 40.401 38.487 -0.150 0.000 1.321 49 N HN -0.110 nan 8.380 nan 0.000 0.481 50 V N 2.149 121.840 119.914 -0.372 0.000 6.049 50 V HA 0.402 4.522 4.120 -0.000 0.000 0.066 50 V C 1.653 177.400 176.094 -0.579 0.000 0.830 50 V CA 0.207 62.343 62.300 -0.274 0.000 1.223 50 V CB -0.837 30.916 31.823 -0.118 0.000 2.267 50 V HN 0.796 nan 8.190 nan 0.000 0.464 51 G N 0.025 108.558 108.800 -0.445 0.000 3.815 51 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.223 51 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.223 51 G C 1.195 176.135 174.900 0.068 0.000 1.393 51 G CA 1.336 46.374 45.100 -0.104 0.000 1.209 51 G HN 2.100 nan 8.290 nan 0.000 0.635 52 C N 2.325 121.617 119.300 -0.014 0.000 2.527 52 C HA 0.161 4.621 4.460 -0.000 0.000 0.230 52 C C 1.683 176.740 174.990 0.111 0.000 1.222 52 C CA 0.433 59.474 59.018 0.039 0.000 2.667 52 C CB -1.967 25.649 27.740 -0.207 0.000 1.625 52 C HN 2.167 nan 8.230 nan 0.000 0.361 53 G N 4.410 113.341 108.800 0.218 0.000 2.744 53 G HA2 0.319 4.279 3.960 -0.000 0.000 0.257 53 G HA3 0.319 4.279 3.960 -0.000 0.000 0.257 53 G C 0.707 175.589 174.900 -0.029 0.000 1.244 53 G CA 0.051 45.207 45.100 0.092 0.000 0.916 53 G HN 1.223 nan 8.290 nan 0.000 0.564 54 R N -0.709 119.745 120.500 -0.076 0.000 2.170 54 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 54 R C 0.889 176.996 176.300 -0.321 0.000 1.145 54 R CA 1.827 57.838 56.100 -0.148 0.000 0.984 54 R CB -0.307 29.930 30.300 -0.105 0.000 0.869 54 R HN 0.466 nan 8.270 nan 0.000 0.455 55 D N 1.221 121.461 120.400 -0.267 0.000 3.139 55 D HA -0.013 4.627 4.640 -0.000 0.000 0.268 55 D C -0.633 175.510 176.300 -0.262 0.000 1.322 55 D CA -0.704 53.089 54.000 -0.344 0.000 0.940 55 D CB -0.628 40.074 40.800 -0.163 0.000 1.050 55 D HN 0.297 nan 8.370 nan 0.000 0.503 56 H N -0.658 118.397 119.070 -0.024 0.000 2.166 56 H HA -0.178 4.378 4.556 -0.000 0.000 0.323 56 H C -0.542 174.779 175.328 -0.012 0.000 0.936 56 H CA 0.960 56.986 56.048 -0.037 0.000 1.073 56 H CB -2.159 27.564 29.762 -0.065 0.000 1.592 56 H HN 0.228 nan 8.280 nan 0.000 0.346 57 T N 3.604 118.219 114.554 0.101 0.000 2.833 57 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 57 T C 0.418 175.226 174.700 0.181 0.000 1.015 57 T CA -0.871 61.293 62.100 0.106 0.000 0.963 57 T CB 1.097 70.004 68.868 0.064 0.000 0.955 57 T HN 0.081 nan 8.240 nan 0.000 0.449 58 L N 5.671 126.966 121.223 0.119 0.000 2.380 58 L HA 0.569 4.909 4.340 -0.000 0.000 0.273 58 L C -0.037 176.917 176.870 0.141 0.000 1.138 58 L CA -0.228 54.654 54.840 0.071 0.000 0.832 58 L CB -0.662 41.400 42.059 0.004 0.000 1.124 58 L HN 0.646 nan 8.230 nan 0.000 0.454 59 F N 0.005 119.950 119.950 -0.008 0.000 2.626 59 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 59 F C 0.032 175.823 175.800 -0.015 0.000 1.088 59 F CA -1.730 56.258 58.000 -0.020 0.000 0.949 59 F CB 1.087 40.075 39.000 -0.021 0.000 1.322 59 F HN 0.491 nan 8.300 nan 0.000 0.461 60 A N 2.784 125.681 122.820 0.127 0.000 2.526 60 A HA 0.157 4.477 4.320 -0.000 0.000 0.267 60 A C 1.083 178.709 177.584 0.070 0.000 1.095 60 A CA -0.185 51.876 52.037 0.040 0.000 0.775 60 A CB -0.041 19.001 19.000 0.070 0.000 1.036 60 A HN 0.911 nan 8.150 nan 0.000 0.510 61 K N 1.137 121.484 120.400 -0.087 0.000 2.305 61 K HA 0.228 4.548 4.320 -0.000 0.000 0.199 61 K C 0.273 176.894 176.600 0.035 0.000 1.047 61 K CA 1.185 57.455 56.287 -0.029 0.000 0.976 61 K CB 0.081 32.512 32.500 -0.115 0.000 0.765 61 K HN 0.908 nan 8.250 nan 0.000 0.474 62 A N 2.617 125.448 122.820 0.019 0.000 2.511 62 A HA 0.140 4.460 4.320 -0.000 0.000 0.292 62 A C -1.623 175.974 177.584 0.023 0.000 1.045 62 A CA -1.105 50.947 52.037 0.026 0.000 0.870 62 A CB 0.549 19.559 19.000 0.016 0.000 1.361 62 A HN 0.278 nan 8.150 nan 0.000 0.396 63 D N 1.668 122.087 120.400 0.032 0.000 2.571 63 D HA 0.416 5.056 4.640 -0.000 0.000 0.231 63 D C 0.602 176.921 176.300 0.031 0.000 1.133 63 D CA 1.272 55.292 54.000 0.034 0.000 0.862 63 D CB 0.813 41.635 40.800 0.037 0.000 1.179 63 D HN 1.293 nan 8.370 nan 0.000 0.474 64 G N 1.009 109.832 108.800 0.038 0.000 2.364 64 G HA2 0.310 4.270 3.960 -0.000 0.000 0.286 64 G HA3 0.310 4.270 3.960 -0.000 0.000 0.286 64 G C -1.151 173.784 174.900 0.059 0.000 1.241 64 G CA -1.033 44.091 45.100 0.040 0.000 0.887 64 G HN 0.467 nan 8.290 nan 0.000 0.484 65 K N -0.485 119.951 120.400 0.060 0.000 2.090 65 K HA 0.623 4.943 4.320 -0.000 0.000 0.250 65 K C -0.131 176.516 176.600 0.078 0.000 1.004 65 K CA -0.519 55.821 56.287 0.088 0.000 0.919 65 K CB 1.881 34.428 32.500 0.078 0.000 1.045 65 K HN 0.239 nan 8.250 nan 0.000 0.471 66 V N 2.136 122.123 119.914 0.121 0.000 2.904 66 V HA 0.094 4.214 4.120 -0.000 0.000 0.305 66 V C 0.811 176.959 176.094 0.091 0.000 1.067 66 V CA -0.196 62.151 62.300 0.077 0.000 1.044 66 V CB 1.508 33.416 31.823 0.143 0.000 1.050 66 V HN 0.750 nan 8.190 nan 0.000 0.475 67 K N 1.775 122.178 120.400 0.004 0.000 2.494 67 K HA 0.442 4.762 4.320 -0.000 0.000 0.244 67 K C -0.621 176.100 176.600 0.202 0.000 1.137 67 K CA -0.091 56.232 56.287 0.061 0.000 0.872 67 K CB -0.024 32.477 32.500 0.001 0.000 1.456 67 K HN 0.356 nan 8.250 nan 0.000 0.435 68 F N 0.801 120.795 119.950 0.074 0.000 2.174 68 F HA -0.166 4.361 4.527 -0.000 0.000 0.496 68 F C 0.006 175.852 175.800 0.078 0.000 1.258 68 F CA 0.447 58.496 58.000 0.080 0.000 1.597 68 F CB -0.985 38.056 39.000 0.068 0.000 2.532 68 F HN 0.343 nan 8.300 nan 0.000 0.732 69 E N 0.114 120.476 120.200 0.269 0.000 2.549 69 E HA 0.900 5.250 4.350 -0.000 0.000 0.200 69 E C -1.140 175.589 176.600 0.216 0.000 0.732 69 E CA -1.210 55.306 56.400 0.193 0.000 0.987 69 E CB 2.464 32.234 29.700 0.116 0.000 1.810 69 E HN 0.254 nan 8.360 nan 0.000 0.377 70 V N 0.932 120.954 119.914 0.181 0.000 2.839 70 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 70 V C -1.791 174.394 176.094 0.151 0.000 1.397 70 V CA -0.544 61.873 62.300 0.195 0.000 0.938 70 V CB 1.571 33.471 31.823 0.129 0.000 1.112 70 V HN 0.452 nan 8.190 nan 0.000 0.443 71 K N 3.611 124.142 120.400 0.218 0.000 2.502 71 K HA 0.836 5.156 4.320 -0.000 0.000 0.256 71 K C 1.056 177.699 176.600 0.072 0.000 1.053 71 K CA 0.183 56.533 56.287 0.104 0.000 1.002 71 K CB 1.210 33.727 32.500 0.028 0.000 1.384 71 K HN 0.707 nan 8.250 nan 0.000 0.537 72 G N 0.632 109.448 108.800 0.027 0.000 3.088 72 G HA2 0.063 4.023 3.960 -0.000 0.000 0.217 72 G HA3 0.063 4.023 3.960 -0.000 0.000 0.217 72 G C -1.479 173.422 174.900 0.003 0.000 1.159 72 G CA -0.110 44.995 45.100 0.009 0.000 0.760 72 G HN 0.411 nan 8.290 nan 0.000 0.550 73 P HA 0.093 nan 4.420 nan 0.000 0.262 73 P C -0.176 177.115 177.300 -0.015 0.000 1.647 73 P CA 0.183 63.272 63.100 -0.018 0.000 0.865 73 P CB -0.576 31.095 31.700 -0.050 0.000 1.834 74 K N 1.678 122.077 120.400 -0.002 0.000 6.691 74 K HA -0.247 4.073 4.320 -0.000 0.000 0.741 74 K C 0.605 177.211 176.600 0.010 0.000 2.096 74 K CA 0.370 56.659 56.287 0.003 0.000 1.671 74 K CB -0.832 31.667 32.500 -0.001 0.000 1.891 74 K HN 0.300 nan 8.250 nan 0.000 0.314 75 N N 1.776 120.490 118.700 0.024 0.000 1.194 75 N HA -0.329 4.411 4.740 -0.000 0.000 0.131 75 N C -0.696 174.842 175.510 0.046 0.000 0.688 75 N CA 2.564 55.638 53.050 0.039 0.000 0.927 75 N CB -0.353 38.152 38.487 0.031 0.000 1.224 75 N HN 0.958 nan 8.380 nan 0.000 0.529 76 R N -0.322 120.192 120.500 0.023 0.000 1.108 76 R HA -0.182 4.158 4.340 -0.000 0.000 0.425 76 R C 0.358 176.653 176.300 -0.009 0.000 1.347 76 R CA 1.080 57.154 56.100 -0.044 0.000 1.080 76 R CB -0.252 29.943 30.300 -0.175 0.000 3.248 76 R HN 0.664 nan 8.270 nan 0.000 0.507 77 K N 2.709 123.088 120.400 -0.034 0.000 2.025 77 K HA 0.292 4.612 4.320 -0.000 0.000 0.211 77 K C -0.346 176.369 176.600 0.191 0.000 1.029 77 K CA 1.836 58.172 56.287 0.082 0.000 0.948 77 K CB -0.013 32.554 32.500 0.111 0.000 0.768 77 K HN 0.428 nan 8.250 nan 0.000 0.446 78 F N -0.831 119.207 119.950 0.147 0.000 2.144 78 F HA -0.146 4.381 4.527 -0.000 0.000 0.512 78 F C -0.646 175.133 175.800 -0.036 0.000 1.279 78 F CA -0.144 57.885 58.000 0.048 0.000 1.642 78 F CB -0.963 38.038 39.000 0.000 0.000 2.631 78 F HN -0.018 nan 8.300 nan 0.000 0.723 79 I N 3.420 124.012 120.570 0.037 0.000 2.436 79 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 79 I C 0.031 176.070 176.117 -0.130 0.000 1.010 79 I CA -0.373 60.765 61.300 -0.270 0.000 1.098 79 I CB 1.931 39.613 38.000 -0.529 0.000 1.266 79 I HN 0.597 nan 8.210 nan 0.000 0.434 80 S N 6.230 121.859 115.700 -0.117 0.000 2.855 80 S HA 0.716 5.186 4.470 -0.000 0.000 0.308 80 S C -0.489 174.068 174.600 -0.072 0.000 1.077 80 S CA -0.882 57.275 58.200 -0.072 0.000 0.896 80 S CB 2.144 65.314 63.200 -0.049 0.000 1.339 80 S HN 0.435 nan 8.310 nan 0.000 0.602 81 I N 1.051 121.594 120.570 -0.046 0.000 2.500 81 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 81 I C -0.566 175.545 176.117 -0.009 0.000 1.063 81 I CA -0.264 61.021 61.300 -0.025 0.000 1.062 81 I CB 1.982 39.967 38.000 -0.027 0.000 1.223 81 I HN 0.662 nan 8.210 nan 0.000 0.435 82 E N 3.680 123.884 120.200 0.007 0.000 2.314 82 E HA 0.628 4.978 4.350 -0.000 0.000 0.262 82 E C -0.172 176.437 176.600 0.016 0.000 1.093 82 E CA -0.637 55.770 56.400 0.011 0.000 0.908 82 E CB 1.534 31.247 29.700 0.021 0.000 1.091 82 E HN 0.651 nan 8.360 nan 0.000 0.425 83 A N 1.437 124.265 122.820 0.013 0.000 2.279 83 A HA 0.374 4.694 4.320 -0.000 0.000 0.303 83 A C -0.151 177.445 177.584 0.020 0.000 1.108 83 A CA -0.389 51.657 52.037 0.016 0.000 0.830 83 A CB 0.542 19.548 19.000 0.010 0.000 1.106 83 A HN 0.697 nan 8.150 nan 0.000 0.493 84 E N 0.000 120.213 120.200 0.022 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.414 56.400 0.023 0.000 0.976 84 E CB 0.000 29.719 29.700 0.031 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440