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 1eif_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPGTKQVNVG SLKVGQYVMI DGVPCEIVDI SVSKPGKXXG AKARVVGIGI DATA SEQUENCE FEKVKKEFVA PTSSKVEVPI IDRRKGQVLA IMGDMVQIMD LQTYETLELP DATA SEQUENCE IPEGIEGLEP GGEVEYIEAV GQYKITRVIG 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.297 176.300 -0.004 0.000 1.140 4 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 4 M CB 0.000 32.601 32.600 0.002 0.000 1.302 5 P HA 0.574 nan 4.420 nan 0.000 0.296 5 P C 0.311 177.605 177.300 -0.010 0.000 1.306 5 P CA 0.058 63.154 63.100 -0.006 0.000 0.818 5 P CB 1.409 33.107 31.700 -0.003 0.000 0.969 6 G N 1.836 110.630 108.800 -0.011 0.000 2.556 6 G HA2 0.173 4.133 3.960 0.000 0.000 0.209 6 G HA3 0.173 4.133 3.960 0.000 0.000 0.209 6 G C 0.324 175.219 174.900 -0.007 0.000 1.159 6 G CA 0.728 45.819 45.100 -0.014 0.000 0.828 6 G HN 0.826 nan 8.290 nan 0.000 0.553 7 T N -1.890 112.662 114.554 -0.003 0.000 2.883 7 T HA 0.643 4.993 4.350 0.000 0.000 0.296 7 T C -1.018 173.684 174.700 0.003 0.000 1.117 7 T CA -0.879 61.223 62.100 0.003 0.000 1.006 7 T CB 2.604 71.473 68.868 0.001 0.000 1.191 7 T HN 0.452 nan 8.240 nan 0.000 0.508 8 K N 0.594 120.999 120.400 0.009 0.000 2.340 8 K HA 0.576 4.896 4.320 0.000 0.000 0.244 8 K C -0.847 175.757 176.600 0.007 0.000 0.973 8 K CA -1.035 55.256 56.287 0.007 0.000 0.828 8 K CB 2.011 34.517 32.500 0.011 0.000 1.226 8 K HN 0.679 nan 8.250 nan 0.000 0.437 9 Q N 1.223 121.025 119.800 0.004 0.000 2.235 9 Q HA 0.455 4.795 4.340 0.000 0.000 0.250 9 Q C -0.306 175.700 176.000 0.010 0.000 0.909 9 Q CA -1.083 54.722 55.803 0.003 0.000 0.910 9 Q CB 1.915 30.652 28.738 -0.001 0.000 1.223 9 Q HN 0.583 nan 8.270 nan 0.000 0.432 10 V N -0.850 119.073 119.914 0.014 0.000 3.147 10 V HA 0.485 4.605 4.120 0.000 0.000 0.306 10 V C -1.203 174.907 176.094 0.028 0.000 1.209 10 V CA -1.263 61.050 62.300 0.021 0.000 1.023 10 V CB 2.228 34.067 31.823 0.027 0.000 1.059 10 V HN 0.660 nan 8.190 nan 0.000 0.435 11 N N 1.311 120.028 118.700 0.029 0.000 2.497 11 N HA 0.415 5.155 4.740 0.000 0.000 0.268 11 N C 1.086 176.629 175.510 0.054 0.000 1.171 11 N CA 0.154 53.225 53.050 0.036 0.000 0.948 11 N CB 1.658 40.161 38.487 0.026 0.000 1.069 11 N HN 0.625 nan 8.380 nan 0.000 0.460 12 V N 2.093 122.055 119.914 0.079 0.000 2.317 12 V HA -0.253 3.867 4.120 0.000 0.000 0.251 12 V C 2.184 178.314 176.094 0.061 0.000 1.065 12 V CA 2.380 64.748 62.300 0.114 0.000 1.049 12 V CB -1.084 30.829 31.823 0.151 0.000 0.651 12 V HN 0.934 nan 8.190 nan 0.000 0.450 13 G N -0.184 108.640 108.800 0.039 0.000 2.501 13 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 13 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 13 G C 1.602 176.509 174.900 0.012 0.000 1.114 13 G CA 1.236 46.347 45.100 0.019 0.000 0.757 13 G HN 0.700 nan 8.290 nan 0.000 0.559 14 S N -0.551 115.160 115.700 0.018 0.000 2.575 14 S HA 0.343 4.814 4.470 0.000 0.000 0.215 14 S C 0.842 175.445 174.600 0.005 0.000 0.966 14 S CA -0.544 57.661 58.200 0.009 0.000 0.911 14 S CB -0.036 63.171 63.200 0.011 0.000 0.780 14 S HN 0.177 nan 8.310 nan 0.000 0.514 15 L N 2.395 123.625 121.223 0.013 0.000 2.426 15 L HA 0.353 4.694 4.340 0.000 0.000 0.271 15 L C 0.309 177.167 176.870 -0.019 0.000 1.169 15 L CA -0.003 54.840 54.840 0.006 0.000 0.836 15 L CB 0.402 42.478 42.059 0.029 0.000 1.112 15 L HN 0.159 nan 8.230 nan 0.000 0.465 16 K N 2.087 122.466 120.400 -0.035 0.000 2.385 16 K HA 0.494 4.814 4.320 0.000 0.000 0.248 16 K C -0.792 175.771 176.600 -0.063 0.000 0.955 16 K CA -0.906 55.352 56.287 -0.047 0.000 0.816 16 K CB 2.389 34.858 32.500 -0.051 0.000 1.250 16 K HN 0.377 nan 8.250 nan 0.000 0.434 17 V N -1.396 118.482 119.914 -0.060 0.000 2.901 17 V HA 0.306 4.426 4.120 0.000 0.000 0.307 17 V C 1.171 177.211 176.094 -0.091 0.000 1.084 17 V CA 0.914 63.175 62.300 -0.065 0.000 1.184 17 V CB -0.193 31.599 31.823 -0.053 0.000 0.941 17 V HN 1.091 nan 8.190 nan 0.000 0.493 18 G N 1.796 110.531 108.800 -0.108 0.000 2.199 18 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 18 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 18 G C 0.229 174.934 174.900 -0.325 0.000 0.982 18 G CA 0.576 45.576 45.100 -0.167 0.000 0.632 18 G HN 0.983 nan 8.290 nan 0.000 0.529 19 Q N -0.988 118.644 119.800 -0.279 0.000 2.185 19 Q HA 0.640 4.980 4.340 0.000 0.000 0.225 19 Q C -0.665 175.116 176.000 -0.365 0.000 0.983 19 Q CA -0.724 54.852 55.803 -0.379 0.000 0.950 19 Q CB 0.749 29.388 28.738 -0.166 0.000 1.176 19 Q HN 0.314 nan 8.270 nan 0.000 0.510 20 Y N -0.456 119.843 120.300 -0.002 0.000 2.387 20 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 20 Y C -0.152 175.762 175.900 0.024 0.000 1.067 20 Y CA -0.805 57.295 58.100 -0.000 0.000 1.114 20 Y CB 1.489 39.938 38.460 -0.017 0.000 1.208 20 Y HN 0.273 nan 8.280 nan 0.000 0.458 21 V N 4.205 124.246 119.914 0.212 0.000 3.114 21 V HA 0.537 4.657 4.120 0.000 0.000 0.308 21 V C -1.278 174.887 176.094 0.118 0.000 1.168 21 V CA -1.163 61.228 62.300 0.153 0.000 1.015 21 V CB 2.367 34.305 31.823 0.192 0.000 1.050 21 V HN 0.663 nan 8.190 nan 0.000 0.433 22 M N 5.231 124.869 119.600 0.062 0.000 2.157 22 M HA 0.559 5.039 4.480 0.000 0.000 0.354 22 M C -0.773 175.521 176.300 -0.010 0.000 1.170 22 M CA -0.005 55.311 55.300 0.027 0.000 1.060 22 M CB 0.713 33.310 32.600 -0.005 0.000 1.615 22 M HN 0.413 nan 8.290 nan 0.000 0.460 23 I N 3.389 123.972 120.570 0.022 0.000 2.468 23 I HA 0.210 4.380 4.170 0.000 0.000 0.285 23 I C -0.419 175.703 176.117 0.008 0.000 1.039 23 I CA -0.548 60.758 61.300 0.010 0.000 1.074 23 I CB 1.784 39.868 38.000 0.140 0.000 1.228 23 I HN 0.622 nan 8.210 nan 0.000 0.436 24 D N 5.194 125.577 120.400 -0.029 0.000 2.708 24 D HA -0.193 4.448 4.640 0.000 0.000 0.236 24 D C 1.192 177.490 176.300 -0.003 0.000 1.146 24 D CA 1.752 55.745 54.000 -0.012 0.000 0.662 24 D CB -0.918 39.889 40.800 0.012 0.000 1.059 24 D HN 1.170 nan 8.370 nan 0.000 0.428 25 G N -2.347 106.446 108.800 -0.011 0.000 2.184 25 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 25 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 25 G C 0.380 175.292 174.900 0.020 0.000 0.975 25 G CA 0.361 45.461 45.100 -0.000 0.000 0.642 25 G HN 0.668 nan 8.290 nan 0.000 0.536 26 V N 2.244 122.179 119.914 0.034 0.000 2.394 26 V HA 0.525 4.645 4.120 0.000 0.000 0.282 26 V C -1.924 174.212 176.094 0.070 0.000 1.031 26 V CA -1.848 60.488 62.300 0.060 0.000 0.881 26 V CB 1.806 33.666 31.823 0.062 0.000 0.982 26 V HN 0.115 nan 8.190 nan 0.000 0.451 27 P HA 0.344 nan 4.420 nan 0.000 0.276 27 P C -0.757 176.565 177.300 0.036 0.000 1.243 27 P CA -0.163 62.977 63.100 0.067 0.000 0.768 27 P CB 0.564 32.315 31.700 0.086 0.000 0.856 28 C N 2.409 121.751 119.300 0.071 0.000 2.779 28 C HA 0.505 4.965 4.460 0.000 0.000 0.314 28 C C 0.218 175.320 174.990 0.186 0.000 1.231 28 C CA -0.496 58.574 59.018 0.087 0.000 1.652 28 C CB 1.932 29.732 27.740 0.100 0.000 2.198 28 C HN 0.545 nan 8.230 nan 0.000 0.483 29 E N 1.164 121.474 120.200 0.183 0.000 2.175 29 E HA 0.485 4.835 4.350 0.000 0.000 0.278 29 E C -1.045 175.605 176.600 0.084 0.000 0.969 29 E CA -0.298 56.242 56.400 0.234 0.000 0.796 29 E CB 0.753 30.586 29.700 0.223 0.000 1.104 29 E HN 0.563 nan 8.360 nan 0.000 0.395 30 I N 5.268 125.856 120.570 0.029 0.000 2.452 30 I HA -0.023 4.147 4.170 0.000 0.000 0.287 30 I C 1.275 177.379 176.117 -0.022 0.000 1.079 30 I CA -0.111 61.190 61.300 0.001 0.000 1.387 30 I CB 0.923 38.910 38.000 -0.020 0.000 1.404 30 I HN 0.505 nan 8.210 nan 0.000 0.522 31 V N 0.887 120.791 119.914 -0.017 0.000 3.645 31 V HA 0.377 4.498 4.120 0.000 0.000 0.275 31 V C 0.181 176.257 176.094 -0.031 0.000 1.356 31 V CA 0.392 62.679 62.300 -0.022 0.000 1.051 31 V CB 0.120 31.937 31.823 -0.010 0.000 0.828 31 V HN 0.673 nan 8.190 nan 0.000 0.441 32 D N 0.431 120.807 120.400 -0.041 0.000 2.927 32 D HA 0.585 5.225 4.640 0.000 0.000 0.219 32 D C -1.303 174.954 176.300 -0.072 0.000 1.248 32 D CA -0.126 53.844 54.000 -0.050 0.000 0.861 32 D CB 2.908 43.680 40.800 -0.046 0.000 1.677 32 D HN 0.164 nan 8.370 nan 0.000 0.511 33 I N 1.108 121.636 120.570 -0.071 0.000 2.534 33 I HA 0.221 4.391 4.170 0.000 0.000 0.288 33 I C -0.551 175.522 176.117 -0.074 0.000 1.077 33 I CA -0.500 60.746 61.300 -0.090 0.000 1.051 33 I CB 2.175 40.127 38.000 -0.081 0.000 1.234 33 I HN 0.028 nan 8.210 nan 0.000 0.425 34 S N 4.884 120.534 115.700 -0.084 0.000 2.498 34 S HA 0.612 5.082 4.470 0.000 0.000 0.317 34 S C -0.422 174.141 174.600 -0.061 0.000 1.090 34 S CA -0.523 57.639 58.200 -0.063 0.000 1.089 34 S CB 1.848 65.013 63.200 -0.059 0.000 0.997 34 S HN 0.289 nan 8.310 nan 0.000 0.470 35 V N 3.562 123.449 119.914 -0.045 0.000 2.555 35 V HA 0.784 4.904 4.120 0.000 0.000 0.302 35 V C -0.073 176.005 176.094 -0.027 0.000 1.038 35 V CA -0.695 61.583 62.300 -0.037 0.000 0.887 35 V CB 1.758 33.563 31.823 -0.030 0.000 0.991 35 V HN 0.907 nan 8.190 nan 0.000 0.434 36 S N 3.428 119.115 115.700 -0.022 0.000 2.548 36 S HA 0.745 5.215 4.470 0.000 0.000 0.286 36 S C -1.064 173.529 174.600 -0.010 0.000 1.098 36 S CA -0.942 57.249 58.200 -0.016 0.000 0.930 36 S CB 2.190 65.381 63.200 -0.016 0.000 1.070 36 S HN 0.662 nan 8.310 nan 0.000 0.480 37 K N 2.021 122.416 120.400 -0.008 0.000 2.394 37 K HA 0.581 4.901 4.320 0.000 0.000 0.260 37 K C -2.790 173.808 176.600 -0.004 0.000 0.967 37 K CA -1.800 54.484 56.287 -0.005 0.000 0.855 37 K CB 1.069 33.566 32.500 -0.005 0.000 1.101 37 K HN 0.561 nan 8.250 nan 0.000 0.433 38 P HA 0.300 nan 4.420 nan 0.000 0.297 38 P C -0.020 177.279 177.300 -0.001 0.000 1.331 38 P CA -0.069 63.030 63.100 -0.002 0.000 0.803 38 P CB 1.323 33.023 31.700 -0.000 0.000 0.929 39 G N 2.167 110.966 108.800 -0.001 0.000 2.791 39 G HA2 -0.223 3.737 3.960 0.000 0.000 0.256 39 G HA3 -0.223 3.737 3.960 0.000 0.000 0.256 39 G C -0.554 174.346 174.900 -0.001 0.000 1.380 39 G CA -0.174 44.925 45.100 -0.001 0.000 0.904 39 G HN 0.889 nan 8.290 nan 0.000 0.563 44 A N 1.834 124.658 122.820 0.005 0.000 2.448 44 A HA 0.716 5.037 4.320 0.000 0.000 0.239 44 A C 0.402 177.990 177.584 0.006 0.000 1.080 44 A CA 0.202 52.241 52.037 0.003 0.000 0.779 44 A CB 0.526 19.526 19.000 0.000 0.000 1.026 44 A HN 0.634 nan 8.150 nan 0.000 0.499 45 K N -0.112 120.288 120.400 0.000 0.000 2.464 45 K HA 0.630 4.950 4.320 0.000 0.000 0.253 45 K C -0.919 175.671 176.600 -0.017 0.000 0.933 45 K CA -0.474 55.814 56.287 0.001 0.000 0.801 45 K CB 2.512 35.014 32.500 0.003 0.000 1.271 45 K HN 0.858 nan 8.250 nan 0.000 0.430 46 A N 2.262 125.065 122.820 -0.028 0.000 2.355 46 A HA 0.625 4.945 4.320 0.000 0.000 0.324 46 A C -1.029 176.468 177.584 -0.146 0.000 1.117 46 A CA -0.721 51.269 52.037 -0.079 0.000 0.785 46 A CB 1.297 20.247 19.000 -0.084 0.000 1.254 46 A HN 0.752 nan 8.150 nan 0.000 0.453 47 R N 1.799 122.194 120.500 -0.175 0.000 2.393 47 R HA 0.624 4.964 4.340 0.000 0.000 0.315 47 R C -1.909 174.208 176.300 -0.306 0.000 0.952 47 R CA -0.256 55.708 56.100 -0.225 0.000 0.842 47 R CB 1.354 31.578 30.300 -0.126 0.000 1.163 47 R HN 0.490 nan 8.270 nan 0.000 0.450 48 V N 5.030 124.634 119.914 -0.516 0.000 2.540 48 V HA 0.416 4.536 4.120 0.000 0.000 0.302 48 V C -0.512 175.421 176.094 -0.269 0.000 1.035 48 V CA -0.834 61.194 62.300 -0.453 0.000 0.873 48 V CB 1.966 33.343 31.823 -0.743 0.000 0.992 48 V HN 0.496 nan 8.190 nan 0.000 0.428 49 V N 3.670 123.506 119.914 -0.130 0.000 2.384 49 V HA 0.856 4.976 4.120 0.000 0.000 0.287 49 V C 0.580 176.669 176.094 -0.008 0.000 1.020 49 V CA -0.129 62.142 62.300 -0.049 0.000 0.850 49 V CB 1.453 33.251 31.823 -0.042 0.000 0.987 49 V HN 1.004 nan 8.190 nan 0.000 0.436 50 G N 4.093 112.914 108.800 0.034 0.000 2.533 50 G HA2 0.834 4.794 3.960 0.000 0.000 0.304 50 G HA3 0.834 4.794 3.960 0.000 0.000 0.304 50 G C -1.350 173.580 174.900 0.050 0.000 1.263 50 G CA -0.667 44.465 45.100 0.053 0.000 0.964 50 G HN 0.563 nan 8.290 nan 0.000 0.479 51 I N 0.602 121.199 120.570 0.046 0.000 2.509 51 I HA 0.415 4.586 4.170 0.000 0.000 0.293 51 I C 1.021 177.156 176.117 0.030 0.000 1.020 51 I CA -0.871 60.449 61.300 0.035 0.000 1.088 51 I CB 2.166 40.179 38.000 0.023 0.000 1.267 51 I HN 0.634 nan 8.210 nan 0.000 0.430 52 G N 4.888 113.704 108.800 0.027 0.000 2.391 52 G HA2 0.123 4.083 3.960 0.000 0.000 0.234 52 G HA3 0.123 4.083 3.960 0.000 0.000 0.234 52 G C 0.722 175.591 174.900 -0.052 0.000 1.284 52 G CA -0.027 45.081 45.100 0.013 0.000 0.873 52 G HN 0.699 nan 8.290 nan 0.000 0.549 53 I N 0.767 121.237 120.570 -0.168 0.000 2.703 53 I HA 0.051 4.221 4.170 0.000 0.000 0.259 53 I C 1.350 177.151 176.117 -0.528 0.000 1.151 53 I CA 0.673 61.708 61.300 -0.442 0.000 1.470 53 I CB 0.031 37.525 38.000 -0.844 0.000 1.112 53 I HN 0.465 nan 8.210 nan 0.000 0.437 54 F N 0.432 120.367 119.950 -0.025 0.000 2.724 54 F HA 0.217 4.744 4.527 0.000 0.000 0.306 54 F C 0.775 176.577 175.800 0.003 0.000 1.100 54 F CA -0.359 57.635 58.000 -0.011 0.000 1.255 54 F CB 0.346 39.336 39.000 -0.015 0.000 1.072 54 F HN -0.019 nan 8.300 nan 0.000 0.589 55 E N -0.353 119.940 120.200 0.156 0.000 2.383 55 E HA 0.325 4.675 4.350 0.000 0.000 0.275 55 E C -1.037 175.599 176.600 0.060 0.000 0.918 55 E CA -1.069 55.391 56.400 0.101 0.000 0.764 55 E CB 1.592 31.350 29.700 0.096 0.000 1.252 55 E HN -0.034 nan 8.360 nan 0.000 0.449 56 K N 1.414 121.843 120.400 0.047 0.000 2.095 56 K HA 0.269 4.589 4.320 0.000 0.000 0.258 56 K C -0.937 175.683 176.600 0.033 0.000 1.120 56 K CA -0.059 56.248 56.287 0.034 0.000 1.026 56 K CB 0.650 33.167 32.500 0.029 0.000 1.256 56 K HN 0.289 nan 8.250 nan 0.000 0.360 57 V N 2.305 122.240 119.914 0.035 0.000 3.012 57 V HA 0.325 4.446 4.120 0.000 0.000 0.307 57 V C -1.507 174.607 176.094 0.034 0.000 1.166 57 V CA -0.931 61.390 62.300 0.035 0.000 0.974 57 V CB 2.252 34.099 31.823 0.042 0.000 1.040 57 V HN 0.439 nan 8.190 nan 0.000 0.428 58 K N 5.287 125.706 120.400 0.033 0.000 2.358 58 K HA 0.575 4.895 4.320 0.000 0.000 0.260 58 K C -1.124 175.500 176.600 0.041 0.000 0.956 58 K CA -0.571 55.736 56.287 0.033 0.000 0.834 58 K CB 1.508 34.022 32.500 0.024 0.000 1.102 58 K HN 0.653 nan 8.250 nan 0.000 0.431 59 K N 2.253 122.686 120.400 0.054 0.000 2.350 59 K HA 0.429 4.750 4.320 0.000 0.000 0.241 59 K C -0.578 176.072 176.600 0.084 0.000 0.994 59 K CA -0.734 55.597 56.287 0.073 0.000 0.839 59 K CB 2.168 34.723 32.500 0.091 0.000 1.244 59 K HN 0.820 nan 8.250 nan 0.000 0.443 60 E N 0.434 120.702 120.200 0.112 0.000 2.388 60 E HA 0.531 4.881 4.350 0.000 0.000 0.280 60 E C -1.553 175.167 176.600 0.200 0.000 1.019 60 E CA -0.829 55.631 56.400 0.099 0.000 0.806 60 E CB 1.383 31.099 29.700 0.026 0.000 1.246 60 E HN 0.393 nan 8.360 nan 0.000 0.443 61 F N 0.043 119.998 119.950 0.008 0.000 2.662 61 F HA 0.805 5.332 4.527 0.000 0.000 0.312 61 F C -2.059 173.744 175.800 0.005 0.000 1.113 61 F CA -1.016 56.988 58.000 0.007 0.000 0.951 61 F CB 1.424 40.429 39.000 0.009 0.000 1.344 61 F HN 0.245 nan 8.300 nan 0.000 0.462 62 V N 1.851 121.871 119.914 0.178 0.000 2.531 62 V HA 0.936 5.056 4.120 0.000 0.000 0.301 62 V C -0.579 175.640 176.094 0.207 0.000 1.034 62 V CA -0.200 62.135 62.300 0.059 0.000 0.865 62 V CB 1.032 32.879 31.823 0.041 0.000 0.995 62 V HN 1.329 nan 8.190 nan 0.000 0.424 63 A N 6.134 129.054 122.820 0.166 0.000 2.604 63 A HA 0.921 5.241 4.320 0.000 0.000 0.295 63 A C -3.247 174.403 177.584 0.110 0.000 1.067 63 A CA -1.476 50.676 52.037 0.192 0.000 0.683 63 A CB 2.006 21.212 19.000 0.344 0.000 1.281 63 A HN 0.573 nan 8.150 nan 0.000 0.407 64 P HA 0.104 nan 4.420 nan 0.000 0.268 64 P C 1.146 178.481 177.300 0.058 0.000 1.208 64 P CA 0.643 63.773 63.100 0.051 0.000 0.777 64 P CB 0.472 32.196 31.700 0.040 0.000 0.875 65 T N -2.882 111.694 114.554 0.038 0.000 3.085 65 T HA -0.077 4.273 4.350 0.000 0.000 0.263 65 T C 1.311 176.033 174.700 0.036 0.000 1.127 65 T CA 1.155 63.277 62.100 0.036 0.000 1.103 65 T CB -0.781 68.098 68.868 0.018 0.000 0.921 65 T HN 0.417 nan 8.240 nan 0.000 0.510 66 S N 1.041 116.760 115.700 0.032 0.000 2.524 66 S HA 0.175 4.645 4.470 0.000 0.000 0.216 66 S C 1.117 175.734 174.600 0.029 0.000 0.987 66 S CA -0.482 57.733 58.200 0.026 0.000 0.909 66 S CB -0.343 62.868 63.200 0.018 0.000 0.781 66 S HN 0.569 nan 8.310 nan 0.000 0.521 67 S N 2.270 117.993 115.700 0.039 0.000 2.596 67 S HA 0.349 4.819 4.470 0.000 0.000 0.260 67 S C -0.039 174.581 174.600 0.033 0.000 1.336 67 S CA -0.545 57.676 58.200 0.034 0.000 0.993 67 S CB 0.266 63.492 63.200 0.042 0.000 0.923 67 S HN 0.176 nan 8.310 nan 0.000 0.567 68 K N 0.311 120.720 120.400 0.015 0.000 2.123 68 K HA 0.713 5.033 4.320 0.000 0.000 0.259 68 K C -0.772 175.820 176.600 -0.013 0.000 0.960 68 K CA -0.657 55.634 56.287 0.007 0.000 0.872 68 K CB 1.903 34.402 32.500 -0.002 0.000 1.079 68 K HN 0.445 nan 8.250 nan 0.000 0.440 69 V N 1.051 120.958 119.914 -0.012 0.000 3.078 69 V HA 0.312 4.433 4.120 0.000 0.000 0.311 69 V C -1.117 174.957 176.094 -0.034 0.000 1.138 69 V CA -0.767 61.498 62.300 -0.059 0.000 1.007 69 V CB 2.348 34.142 31.823 -0.050 0.000 1.045 69 V HN 0.752 nan 8.190 nan 0.000 0.432 70 E N 2.176 122.344 120.200 -0.054 0.000 2.266 70 E HA 0.605 4.955 4.350 0.000 0.000 0.277 70 E C -1.358 175.246 176.600 0.007 0.000 1.018 70 E CA -0.448 55.939 56.400 -0.021 0.000 0.840 70 E CB 2.142 31.825 29.700 -0.030 0.000 1.082 70 E HN 0.467 nan 8.360 nan 0.000 0.395 71 V N 4.638 124.568 119.914 0.026 0.000 2.588 71 V HA 0.338 4.458 4.120 0.000 0.000 0.304 71 V C -2.266 173.859 176.094 0.051 0.000 1.042 71 V CA -2.012 60.322 62.300 0.056 0.000 0.877 71 V CB 2.041 33.901 31.823 0.062 0.000 0.996 71 V HN 0.616 nan 8.190 nan 0.000 0.425 72 P HA 0.310 nan 4.420 nan 0.000 0.275 72 P C -0.651 176.675 177.300 0.042 0.000 1.227 72 P CA -0.187 62.937 63.100 0.040 0.000 0.781 72 P CB 1.110 32.830 31.700 0.032 0.000 0.906 73 I N 4.009 124.591 120.570 0.021 0.000 2.337 73 I HA 0.156 4.326 4.170 0.000 0.000 0.291 73 I C 0.818 176.936 176.117 0.003 0.000 1.046 73 I CA -0.258 61.053 61.300 0.017 0.000 1.324 73 I CB 0.163 38.166 38.000 0.006 0.000 1.409 73 I HN 0.205 nan 8.210 nan 0.000 0.494 74 I N 6.368 126.945 120.570 0.012 0.000 2.331 74 I HA 0.135 4.305 4.170 0.000 0.000 0.292 74 I C -0.070 176.032 176.117 -0.026 0.000 0.998 74 I CA -0.132 61.161 61.300 -0.013 0.000 1.267 74 I CB 0.974 38.972 38.000 -0.003 0.000 1.386 74 I HN 0.454 nan 8.210 nan 0.000 0.476 75 D N 6.853 127.220 120.400 -0.055 0.000 2.396 75 D HA 0.180 4.820 4.640 0.000 0.000 0.225 75 D C -0.214 176.019 176.300 -0.112 0.000 1.121 75 D CA -0.454 53.502 54.000 -0.073 0.000 0.853 75 D CB 0.579 41.330 40.800 -0.082 0.000 1.043 75 D HN 0.275 nan 8.370 nan 0.000 0.500 76 R N 3.701 124.142 120.500 -0.099 0.000 2.202 76 R HA 0.463 4.803 4.340 0.000 0.000 0.334 76 R C -0.040 176.147 176.300 -0.188 0.000 1.036 76 R CA -0.391 55.634 56.100 -0.125 0.000 0.878 76 R CB 0.454 30.719 30.300 -0.059 0.000 1.067 76 R HN 0.421 nan 8.270 nan 0.000 0.457 77 R N 2.777 123.062 120.500 -0.358 0.000 2.905 77 R HA 0.565 4.905 4.340 0.000 0.000 0.260 77 R C -0.905 175.225 176.300 -0.283 0.000 1.086 77 R CA -1.293 54.563 56.100 -0.407 0.000 0.978 77 R CB 1.419 31.311 30.300 -0.679 0.000 1.215 77 R HN 0.319 nan 8.270 nan 0.000 0.480 78 K N 0.339 120.693 120.400 -0.076 0.000 2.422 78 K HA 0.641 4.961 4.320 0.000 0.000 0.251 78 K C -0.547 176.177 176.600 0.207 0.000 0.933 78 K CA -0.864 55.475 56.287 0.087 0.000 0.798 78 K CB 2.479 35.006 32.500 0.045 0.000 1.238 78 K HN 0.846 nan 8.250 nan 0.000 0.428 79 G N 0.233 109.164 108.800 0.217 0.000 2.725 79 G HA2 0.442 4.402 3.960 0.000 0.000 0.288 79 G HA3 0.442 4.402 3.960 0.000 0.000 0.288 79 G C -1.627 173.288 174.900 0.024 0.000 1.399 79 G CA -0.488 44.681 45.100 0.116 0.000 0.859 79 G HN 0.418 nan 8.290 nan 0.000 0.479 80 Q N 0.087 119.863 119.800 -0.042 0.000 2.316 80 Q HA 0.552 4.892 4.340 0.000 0.000 0.264 80 Q C -0.776 175.189 176.000 -0.058 0.000 0.987 80 Q CA -0.640 55.135 55.803 -0.046 0.000 0.852 80 Q CB 2.184 30.883 28.738 -0.067 0.000 1.287 80 Q HN 0.342 nan 8.270 nan 0.000 0.448 81 V N 6.383 126.272 119.914 -0.041 0.000 2.485 81 V HA -0.031 4.089 4.120 0.000 0.000 0.287 81 V C 0.965 177.031 176.094 -0.045 0.000 1.022 81 V CA 0.650 62.922 62.300 -0.046 0.000 1.067 81 V CB 0.547 32.353 31.823 -0.029 0.000 0.967 81 V HN 0.896 nan 8.190 nan 0.000 0.479 82 L N 3.934 125.124 121.223 -0.054 0.000 2.500 82 L HA 0.541 4.881 4.340 0.000 0.000 0.219 82 L C 0.789 177.637 176.870 -0.037 0.000 1.057 82 L CA 0.681 55.494 54.840 -0.045 0.000 0.854 82 L CB 0.344 42.371 42.059 -0.053 0.000 1.078 82 L HN 0.747 nan 8.230 nan 0.000 0.480 83 A N 0.352 123.148 122.820 -0.041 0.000 2.594 83 A HA 0.658 4.978 4.320 0.000 0.000 0.296 83 A C -1.352 176.211 177.584 -0.035 0.000 1.061 83 A CA -0.374 51.643 52.037 -0.033 0.000 0.689 83 A CB 1.167 20.147 19.000 -0.033 0.000 1.280 83 A HN 0.062 nan 8.150 nan 0.000 0.406 84 I N 2.909 123.463 120.570 -0.027 0.000 2.405 84 I HA 0.276 4.446 4.170 0.000 0.000 0.280 84 I C -0.403 175.701 176.117 -0.022 0.000 1.027 84 I CA -0.330 60.955 61.300 -0.025 0.000 1.161 84 I CB 1.526 39.515 38.000 -0.019 0.000 1.300 84 I HN 0.499 nan 8.210 nan 0.000 0.463 85 M N 5.391 124.976 119.600 -0.025 0.000 2.852 85 M HA 0.311 4.791 4.480 0.000 0.000 0.321 85 M C 1.098 177.387 176.300 -0.018 0.000 1.337 85 M CA 0.004 55.291 55.300 -0.021 0.000 1.406 85 M CB -0.465 32.120 32.600 -0.024 0.000 1.152 85 M HN 0.938 nan 8.290 nan 0.000 0.508 86 G N 3.340 112.132 108.800 -0.014 0.000 2.846 86 G HA2 -0.397 3.563 3.960 0.000 0.000 0.317 86 G HA3 -0.397 3.563 3.960 0.000 0.000 0.317 86 G C 0.617 175.511 174.900 -0.011 0.000 1.210 86 G CA 0.731 45.824 45.100 -0.011 0.000 0.972 86 G HN 0.587 nan 8.290 nan 0.000 0.567 87 D N 0.766 121.159 120.400 -0.011 0.000 2.162 87 D HA 0.105 4.746 4.640 0.000 0.000 0.205 87 D C 1.719 178.010 176.300 -0.013 0.000 0.964 87 D CA 0.931 54.926 54.000 -0.009 0.000 0.847 87 D CB -0.191 40.605 40.800 -0.006 0.000 0.988 87 D HN 0.533 nan 8.370 nan 0.000 0.480 88 M N 0.984 120.572 119.600 -0.021 0.000 2.367 88 M HA 0.365 4.845 4.480 0.000 0.000 0.339 88 M C -0.484 175.793 176.300 -0.039 0.000 1.177 88 M CA -0.894 54.387 55.300 -0.031 0.000 1.068 88 M CB 2.960 35.537 32.600 -0.038 0.000 1.602 88 M HN -0.148 nan 8.290 nan 0.000 0.457 89 V N 3.257 123.140 119.914 -0.052 0.000 2.540 89 V HA 0.335 4.455 4.120 0.000 0.000 0.302 89 V C -0.768 175.273 176.094 -0.089 0.000 1.035 89 V CA -0.499 61.765 62.300 -0.060 0.000 0.873 89 V CB 2.029 33.822 31.823 -0.051 0.000 0.992 89 V HN 0.947 nan 8.190 nan 0.000 0.428 90 Q N 6.309 126.059 119.800 -0.084 0.000 2.274 90 Q HA 0.549 4.889 4.340 0.000 0.000 0.256 90 Q C -0.711 175.222 176.000 -0.113 0.000 0.927 90 Q CA -0.462 55.280 55.803 -0.102 0.000 0.939 90 Q CB 1.315 30.005 28.738 -0.079 0.000 1.201 90 Q HN 0.879 nan 8.270 nan 0.000 0.426 91 I N 0.822 121.298 120.570 -0.156 0.000 2.892 91 I HA 0.574 4.744 4.170 0.000 0.000 0.306 91 I C -1.286 174.733 176.117 -0.163 0.000 1.078 91 I CA -1.303 59.901 61.300 -0.159 0.000 1.032 91 I CB 2.410 40.285 38.000 -0.209 0.000 1.229 91 I HN 0.667 nan 8.210 nan 0.000 0.435 92 M N 3.800 123.314 119.600 -0.144 0.000 2.167 92 M HA 0.343 4.823 4.480 0.000 0.000 0.333 92 M C -1.062 175.150 176.300 -0.146 0.000 1.030 92 M CA -0.339 54.862 55.300 -0.165 0.000 0.963 92 M CB 1.282 33.754 32.600 -0.213 0.000 1.589 92 M HN 0.784 nan 8.290 nan 0.000 0.431 93 D N 3.550 123.901 120.400 -0.082 0.000 2.458 93 D HA 0.074 4.714 4.640 0.000 0.000 0.243 93 D C 0.575 176.827 176.300 -0.080 0.000 1.146 93 D CA 0.167 54.194 54.000 0.045 0.000 0.877 93 D CB 0.760 41.647 40.800 0.145 0.000 1.176 93 D HN 0.713 nan 8.370 nan 0.000 0.461 94 L N 2.962 124.171 121.223 -0.023 0.000 2.650 94 L HA 0.028 4.368 4.340 0.000 0.000 0.235 94 L C 1.861 178.794 176.870 0.105 0.000 1.149 94 L CA 0.196 55.002 54.840 -0.055 0.000 0.887 94 L CB -0.233 41.826 42.059 -0.001 0.000 1.021 94 L HN 0.587 nan 8.230 nan 0.000 0.441 95 Q N -0.676 119.205 119.800 0.134 0.000 2.580 95 Q HA -0.006 4.334 4.340 0.000 0.000 0.239 95 Q C 2.069 178.207 176.000 0.230 0.000 0.873 95 Q CA 1.461 57.369 55.803 0.176 0.000 0.951 95 Q CB 0.700 29.501 28.738 0.104 0.000 1.172 95 Q HN 0.505 nan 8.270 nan 0.000 0.616 96 T N -3.297 111.377 114.554 0.199 0.000 3.051 96 T HA 0.008 4.358 4.350 0.000 0.000 0.255 96 T C 0.310 175.187 174.700 0.295 0.000 1.085 96 T CA 0.247 62.462 62.100 0.192 0.000 1.109 96 T CB -0.066 68.878 68.868 0.126 0.000 0.921 96 T HN 0.258 nan 8.240 nan 0.000 0.488 97 Y N 1.161 121.482 120.300 0.035 0.000 4.490 97 Y HA -0.162 4.388 4.550 0.000 0.000 0.233 97 Y C 0.297 176.205 175.900 0.013 0.000 1.101 97 Y CA -0.018 58.095 58.100 0.022 0.000 2.010 97 Y CB -2.418 36.052 38.460 0.016 0.000 1.622 97 Y HN 0.481 nan 8.280 nan 0.000 0.675 98 E N -0.160 120.079 120.200 0.064 0.000 2.283 98 E HA 0.528 4.878 4.350 0.000 0.000 0.271 98 E C 0.535 177.113 176.600 -0.037 0.000 1.031 98 E CA -0.050 56.366 56.400 0.027 0.000 0.868 98 E CB 0.967 30.689 29.700 0.036 0.000 1.094 98 E HN 0.247 nan 8.360 nan 0.000 0.401 99 T N 0.186 114.708 114.554 -0.053 0.000 2.895 99 T HA 0.703 5.053 4.350 0.000 0.000 0.283 99 T C -0.342 174.281 174.700 -0.128 0.000 1.014 99 T CA -0.948 61.095 62.100 -0.095 0.000 1.037 99 T CB 0.435 69.257 68.868 -0.077 0.000 1.006 99 T HN 0.413 nan 8.240 nan 0.000 0.468 100 L N -0.884 120.228 121.223 -0.185 0.000 2.465 100 L HA 0.781 5.121 4.340 0.000 0.000 0.257 100 L C -0.794 175.939 176.870 -0.228 0.000 0.988 100 L CA -1.261 53.438 54.840 -0.236 0.000 0.827 100 L CB 2.232 44.074 42.059 -0.362 0.000 1.397 100 L HN 0.749 nan 8.230 nan 0.000 0.410 101 E N 1.986 122.065 120.200 -0.203 0.000 2.166 101 E HA 0.722 5.072 4.350 0.000 0.000 0.275 101 E C -1.671 174.825 176.600 -0.173 0.000 0.941 101 E CA -0.651 55.653 56.400 -0.159 0.000 0.784 101 E CB 1.660 31.292 29.700 -0.113 0.000 1.115 101 E HN 0.620 nan 8.360 nan 0.000 0.399 102 L N 5.263 126.399 121.223 -0.146 0.000 2.371 102 L HA 0.571 4.911 4.340 0.000 0.000 0.262 102 L C -2.280 174.557 176.870 -0.054 0.000 1.006 102 L CA -2.480 52.295 54.840 -0.109 0.000 0.818 102 L CB 2.195 44.176 42.059 -0.130 0.000 1.354 102 L HN 0.517 nan 8.230 nan 0.000 0.415 103 P HA 0.161 nan 4.420 nan 0.000 0.272 103 P C -0.664 176.640 177.300 0.006 0.000 1.223 103 P CA -0.088 63.011 63.100 -0.001 0.000 0.784 103 P CB 1.077 32.788 31.700 0.020 0.000 0.923 104 I N 3.739 124.312 120.570 0.005 0.000 2.337 104 I HA 0.139 4.309 4.170 0.000 0.000 0.291 104 I C -1.726 174.404 176.117 0.021 0.000 1.046 104 I CA -2.182 59.123 61.300 0.009 0.000 1.324 104 I CB 0.359 38.361 38.000 0.002 0.000 1.409 104 I HN 0.164 nan 8.210 nan 0.000 0.494 105 P HA -0.144 nan 4.420 nan 0.000 0.257 105 P C 0.679 177.994 177.300 0.025 0.000 1.153 105 P CA 0.384 63.505 63.100 0.035 0.000 0.762 105 P CB 0.444 32.166 31.700 0.037 0.000 0.743 106 E N 3.757 123.973 120.200 0.026 0.000 2.197 106 E HA -0.187 4.163 4.350 0.000 0.000 0.205 106 E C 0.920 177.530 176.600 0.016 0.000 1.029 106 E CA 2.147 58.559 56.400 0.020 0.000 0.828 106 E CB -0.575 29.137 29.700 0.021 0.000 0.737 106 E HN 0.545 nan 8.360 nan 0.000 0.464 107 G N -0.143 108.667 108.800 0.017 0.000 4.465 107 G HA2 0.501 4.461 3.960 0.000 0.000 0.330 107 G HA3 0.501 4.461 3.960 0.000 0.000 0.330 107 G C -1.037 173.872 174.900 0.016 0.000 1.475 107 G CA -0.491 44.618 45.100 0.014 0.000 0.955 107 G HN 0.132 nan 8.290 nan 0.000 0.516 108 I N 0.548 121.128 120.570 0.016 0.000 2.648 108 I HA 0.478 4.648 4.170 0.000 0.000 0.304 108 I C 0.804 176.929 176.117 0.013 0.000 1.009 108 I CA -1.143 60.167 61.300 0.017 0.000 1.114 108 I CB 2.053 40.064 38.000 0.019 0.000 1.293 108 I HN 0.618 nan 8.210 nan 0.000 0.449 109 E N 3.826 124.034 120.200 0.014 0.000 4.471 109 E HA 0.286 4.637 4.350 0.000 0.000 0.438 109 E C 0.230 176.835 176.600 0.009 0.000 1.497 109 E CA -0.209 56.197 56.400 0.011 0.000 2.657 109 E CB -0.293 29.414 29.700 0.012 0.000 1.488 109 E HN 0.670 nan 8.360 nan 0.000 0.743 110 G N 0.956 109.761 108.800 0.008 0.000 2.396 110 G HA2 0.327 4.288 3.960 0.000 0.000 0.292 110 G HA3 0.327 4.288 3.960 0.000 0.000 0.292 110 G C -0.738 174.165 174.900 0.006 0.000 1.106 110 G CA -0.492 44.611 45.100 0.006 0.000 1.055 110 G HN 0.271 nan 8.290 nan 0.000 0.424 111 L N 2.629 123.855 121.223 0.005 0.000 2.309 111 L HA 0.706 5.046 4.340 0.000 0.000 0.282 111 L C -0.767 176.103 176.870 -0.001 0.000 1.036 111 L CA -0.235 54.607 54.840 0.003 0.000 0.806 111 L CB 1.619 43.680 42.059 0.002 0.000 1.220 111 L HN 0.381 nan 8.230 nan 0.000 0.429 112 E N 4.165 124.364 120.200 -0.002 0.000 2.380 112 E HA 0.379 4.730 4.350 0.000 0.000 0.281 112 E C -2.583 174.012 176.600 -0.008 0.000 0.999 112 E CA -1.743 54.654 56.400 -0.005 0.000 0.800 112 E CB 2.014 31.713 29.700 -0.002 0.000 1.228 112 E HN 0.322 nan 8.360 nan 0.000 0.436 113 P HA 0.012 nan 4.420 nan 0.000 0.264 113 P C 0.833 178.127 177.300 -0.010 0.000 1.173 113 P CA 1.796 64.888 63.100 -0.014 0.000 0.761 113 P CB 0.363 32.055 31.700 -0.013 0.000 0.794 114 G N 1.412 110.204 108.800 -0.013 0.000 2.253 114 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 114 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 114 G C 0.655 175.551 174.900 -0.006 0.000 0.998 114 G CA -0.066 45.028 45.100 -0.009 0.000 0.621 114 G HN 0.916 nan 8.290 nan 0.000 0.524 115 G N -0.040 108.757 108.800 -0.005 0.000 2.539 115 G HA2 0.530 4.490 3.960 0.000 0.000 0.258 115 G HA3 0.530 4.490 3.960 0.000 0.000 0.258 115 G C -0.271 174.631 174.900 0.002 0.000 1.202 115 G CA 0.094 45.194 45.100 0.001 0.000 0.851 115 G HN 0.456 nan 8.290 nan 0.000 0.556 116 E N -1.306 118.901 120.200 0.011 0.000 2.202 116 E HA 0.525 4.875 4.350 0.000 0.000 0.272 116 E C 0.051 176.672 176.600 0.035 0.000 0.951 116 E CA -0.628 55.784 56.400 0.021 0.000 0.813 116 E CB 2.205 31.919 29.700 0.023 0.000 1.151 116 E HN 0.470 nan 8.360 nan 0.000 0.398 117 V N -1.148 118.801 119.914 0.059 0.000 3.158 117 V HA 0.590 4.710 4.120 0.000 0.000 0.311 117 V C -0.628 175.544 176.094 0.130 0.000 1.181 117 V CA -0.918 61.432 62.300 0.084 0.000 1.054 117 V CB 1.989 33.862 31.823 0.084 0.000 1.085 117 V HN 0.657 nan 8.190 nan 0.000 0.446 118 E N 0.348 120.627 120.200 0.132 0.000 2.210 118 E HA 0.617 4.967 4.350 0.000 0.000 0.266 118 E C -2.036 174.684 176.600 0.201 0.000 0.883 118 E CA -0.611 55.860 56.400 0.119 0.000 0.761 118 E CB 2.216 31.948 29.700 0.053 0.000 1.156 118 E HN 0.830 nan 8.360 nan 0.000 0.412 119 Y N 1.702 122.037 120.300 0.058 0.000 2.609 119 Y HA 0.700 5.250 4.550 0.000 0.000 0.342 119 Y C -1.065 174.894 175.900 0.098 0.000 1.058 119 Y CA -1.336 56.818 58.100 0.088 0.000 1.055 119 Y CB 0.721 39.246 38.460 0.109 0.000 1.292 119 Y HN 0.383 nan 8.280 nan 0.000 0.476 120 I N -0.395 120.275 120.570 0.167 0.000 2.828 120 I HA 0.833 5.003 4.170 0.000 0.000 0.302 120 I C -1.144 175.036 176.117 0.103 0.000 1.101 120 I CA -1.139 60.175 61.300 0.023 0.000 1.031 120 I CB 2.370 40.378 38.000 0.012 0.000 1.231 120 I HN 0.754 nan 8.210 nan 0.000 0.427 121 E N 4.203 124.354 120.200 -0.081 0.000 2.222 121 E HA 0.878 5.228 4.350 0.000 0.000 0.267 121 E C -1.545 174.952 176.600 -0.171 0.000 0.884 121 E CA -0.758 55.442 56.400 -0.334 0.000 0.764 121 E CB 2.081 31.469 29.700 -0.520 0.000 1.169 121 E HN 1.083 nan 8.360 nan 0.000 0.413 122 A N 3.264 125.989 122.820 -0.160 0.000 2.456 122 A HA 0.533 4.853 4.320 0.000 0.000 0.288 122 A C -0.016 177.504 177.584 -0.106 0.000 1.042 122 A CA -0.456 51.556 52.037 -0.043 0.000 0.738 122 A CB 1.036 20.106 19.000 0.118 0.000 1.266 122 A HN 1.804 nan 8.150 nan 0.000 0.407 123 V N 0.342 120.199 119.914 -0.095 0.000 5.479 123 V HA -0.049 4.071 4.120 0.000 0.000 0.289 123 V C 1.315 177.318 176.094 -0.151 0.000 0.595 123 V CA 1.587 63.833 62.300 -0.090 0.000 0.649 123 V CB -2.361 29.439 31.823 -0.038 0.000 0.390 123 V HN 3.050 nan 8.190 nan 0.000 0.974 124 G N -0.691 107.986 108.800 -0.204 0.000 2.179 124 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 124 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 124 G C 0.021 174.755 174.900 -0.277 0.000 0.977 124 G CA 0.740 45.726 45.100 -0.189 0.000 0.641 124 G HN 1.320 nan 8.290 nan 0.000 0.533 125 Q N -1.090 118.391 119.800 -0.531 0.000 2.348 125 Q HA 0.744 5.085 4.340 0.000 0.000 0.271 125 Q C -1.064 174.438 176.000 -0.830 0.000 1.067 125 Q CA -0.872 54.480 55.803 -0.752 0.000 0.839 125 Q CB 1.638 29.533 28.738 -1.405 0.000 1.354 125 Q HN 0.332 nan 8.270 nan 0.000 0.447 126 Y N 0.292 120.369 120.300 -0.372 0.000 2.536 126 Y HA 0.567 5.117 4.550 0.000 0.000 0.347 126 Y C -0.625 175.397 175.900 0.203 0.000 1.000 126 Y CA -0.963 57.154 58.100 0.027 0.000 1.051 126 Y CB 2.109 40.607 38.460 0.063 0.000 1.259 126 Y HN 0.492 nan 8.280 nan 0.000 0.468 127 K N 1.392 122.098 120.400 0.510 0.000 2.569 127 K HA 0.553 4.873 4.320 0.000 0.000 0.259 127 K C -2.134 174.642 176.600 0.294 0.000 0.932 127 K CA -0.532 55.988 56.287 0.387 0.000 0.833 127 K CB 1.225 33.993 32.500 0.447 0.000 1.340 127 K HN 0.669 nan 8.250 nan 0.000 0.429 128 I N 4.358 125.051 120.570 0.205 0.000 2.471 128 I HA 0.066 4.236 4.170 0.000 0.000 0.286 128 I C 1.217 177.406 176.117 0.120 0.000 1.079 128 I CA -0.039 61.364 61.300 0.172 0.000 1.398 128 I CB 1.476 39.538 38.000 0.104 0.000 1.403 128 I HN 1.035 nan 8.210 nan 0.000 0.530 129 T N 3.736 118.356 114.554 0.111 0.000 3.044 129 T HA 0.160 4.510 4.350 0.000 0.000 0.237 129 T C 0.725 175.458 174.700 0.054 0.000 1.001 129 T CA -0.160 61.979 62.100 0.066 0.000 1.160 129 T CB 0.272 69.171 68.868 0.051 0.000 0.889 129 T HN 0.653 nan 8.240 nan 0.000 0.442 130 R N -0.167 120.369 120.500 0.060 0.000 2.855 130 R HA 0.717 5.057 4.340 0.000 0.000 0.266 130 R C -2.018 174.311 176.300 0.048 0.000 1.034 130 R CA -0.881 55.246 56.100 0.046 0.000 0.944 130 R CB 1.654 31.975 30.300 0.036 0.000 1.219 130 R HN 0.055 nan 8.270 nan 0.000 0.474 131 V N 3.304 123.239 119.914 0.036 0.000 2.333 131 V HA 0.189 4.309 4.120 0.000 0.000 0.274 131 V C 1.139 177.250 176.094 0.029 0.000 1.028 131 V CA -0.593 61.726 62.300 0.033 0.000 0.851 131 V CB 1.273 33.111 31.823 0.024 0.000 1.000 131 V HN 0.699 nan 8.190 nan 0.000 0.456 132 I N 3.101 123.690 120.570 0.032 0.000 2.703 132 I HA 0.256 4.426 4.170 0.000 0.000 0.259 132 I C 1.352 177.482 176.117 0.022 0.000 1.151 132 I CA 1.459 62.775 61.300 0.027 0.000 1.470 132 I CB -1.035 36.983 38.000 0.031 0.000 1.112 132 I HN 0.843 nan 8.210 nan 0.000 0.437 133 G N 0.000 108.813 108.800 0.021 0.000 5.446 133 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 133 G CA 0.000 45.110 45.100 0.016 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925