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 1wcf_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMQFDVTIEI PKGQRNKYEV DHETGRVRLD RYLYTPMAYP TDYGFIEDTL DATA SEQUENCE GDDGDPLDAL VLLPQPVFPG VLVAARPVGM FRMVDEHGGD DKVLCVPAGD DATA SEQUENCE PRWDHVQDIG DVPAFELDAI KHFFVHYKDL EPGKFVKAAD WVDRAEAEAE DATA SEQUENCE VQRSVERFKA GT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.310 175.328 -0.030 0.000 0.993 0 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 1 M N 3.516 123.102 119.600 -0.024 0.000 2.219 1 M HA 0.347 4.829 4.480 0.004 0.000 0.353 1 M C -0.305 175.910 176.300 -0.142 0.000 1.304 1 M CA 0.521 55.807 55.300 -0.023 0.000 1.115 1 M CB 0.426 33.055 32.600 0.049 0.000 1.664 1 M HN 0.771 nan 8.290 nan 0.000 0.459 2 Q N 4.298 123.996 119.800 -0.169 0.000 2.511 2 Q HA 0.805 5.147 4.340 0.004 0.000 0.289 2 Q C -1.836 174.005 176.000 -0.265 0.000 1.021 2 Q CA -0.983 54.570 55.803 -0.416 0.000 0.785 2 Q CB 1.898 30.459 28.738 -0.294 0.000 1.472 2 Q HN 0.710 nan 8.270 nan 0.000 0.411 3 F N -2.058 117.857 119.950 -0.058 0.000 2.779 3 F HA 0.587 5.116 4.527 0.003 0.000 0.316 3 F C -1.598 174.149 175.800 -0.088 0.000 1.164 3 F CA -1.320 56.637 58.000 -0.072 0.000 0.924 3 F CB 0.728 39.683 39.000 -0.076 0.000 1.348 3 F HN 0.364 nan 8.300 nan 0.000 0.467 4 D N 1.351 121.869 120.400 0.198 0.000 2.198 4 D HA 0.543 5.185 4.640 0.004 0.000 0.245 4 D C -0.746 175.588 176.300 0.055 0.000 1.079 4 D CA -0.124 53.918 54.000 0.069 0.000 0.854 4 D CB 2.274 43.068 40.800 -0.010 0.000 1.148 4 D HN 0.439 nan 8.370 nan 0.000 0.456 5 V N 2.395 122.308 119.914 -0.003 0.000 2.427 5 V HA 0.285 4.408 4.120 0.004 0.000 0.286 5 V C 0.549 176.474 176.094 -0.282 0.000 1.034 5 V CA -0.512 61.699 62.300 -0.149 0.000 0.893 5 V CB 1.841 33.623 31.823 -0.070 0.000 0.982 5 V HN 0.474 nan 8.190 nan 0.000 0.452 6 T N 6.461 120.670 114.554 -0.575 0.000 2.728 6 T HA 0.418 4.770 4.350 0.004 0.000 0.296 6 T C 0.043 174.455 174.700 -0.479 0.000 0.940 6 T CA -0.209 61.556 62.100 -0.559 0.000 1.013 6 T CB 0.167 68.568 68.868 -0.778 0.000 0.912 6 T HN 0.263 nan 8.240 nan 0.000 0.484 7 I N 4.153 124.585 120.570 -0.230 0.000 2.471 7 I HA 0.158 4.331 4.170 0.004 0.000 0.286 7 I C 1.330 177.408 176.117 -0.065 0.000 1.079 7 I CA 0.139 61.358 61.300 -0.135 0.000 1.398 7 I CB 0.816 38.775 38.000 -0.068 0.000 1.403 7 I HN 0.801 nan 8.210 nan 0.000 0.530 8 E N 5.723 125.918 120.200 -0.008 0.000 2.166 8 E HA 0.223 4.575 4.350 0.004 0.000 0.192 8 E C -0.084 176.590 176.600 0.122 0.000 0.967 8 E CA 0.737 57.196 56.400 0.099 0.000 0.840 8 E CB 0.547 30.364 29.700 0.194 0.000 0.795 8 E HN 0.487 nan 8.360 nan 0.000 0.470 9 I N 2.193 122.813 120.570 0.084 0.000 2.468 9 I HA 0.282 4.455 4.170 0.004 0.000 0.284 9 I C -2.652 173.467 176.117 0.003 0.000 1.038 9 I CA -2.634 58.692 61.300 0.042 0.000 1.083 9 I CB 1.929 39.760 38.000 -0.281 0.000 1.223 9 I HN -0.261 nan 8.210 nan 0.000 0.443 10 P HA 0.033 nan 4.420 nan 0.000 0.272 10 P C -0.473 176.829 177.300 0.003 0.000 1.223 10 P CA -0.490 62.604 63.100 -0.011 0.000 0.784 10 P CB 0.599 32.264 31.700 -0.058 0.000 0.923 11 K N 1.743 122.143 120.400 -0.001 0.000 2.530 11 K HA 0.088 4.411 4.320 0.004 0.000 0.280 11 K C 1.015 177.614 176.600 -0.001 0.000 1.004 11 K CA 1.197 57.485 56.287 0.000 0.000 1.071 11 K CB -0.901 31.597 32.500 -0.004 0.000 0.876 11 K HN 0.795 nan 8.250 nan 0.000 0.487 12 G N 2.219 111.020 108.800 0.001 0.000 2.176 12 G HA2 -0.202 3.761 3.960 0.004 0.000 0.232 12 G HA3 -0.202 3.761 3.960 0.004 0.000 0.232 12 G C -0.223 174.705 174.900 0.046 0.000 0.986 12 G CA -0.223 44.884 45.100 0.010 0.000 0.643 12 G HN 0.594 nan 8.290 nan 0.000 0.522 13 Q N -0.292 119.557 119.800 0.082 0.000 2.261 13 Q HA 0.461 4.803 4.340 0.004 0.000 0.252 13 Q C 1.192 177.288 176.000 0.159 0.000 0.915 13 Q CA -0.302 55.573 55.803 0.121 0.000 0.915 13 Q CB 1.468 30.282 28.738 0.126 0.000 1.204 13 Q HN 0.507 nan 8.270 nan 0.000 0.421 14 R N 2.044 122.610 120.500 0.110 0.000 2.290 14 R HA 0.094 4.436 4.340 0.004 0.000 0.197 14 R C -0.360 175.955 176.300 0.026 0.000 0.913 14 R CA 0.014 56.134 56.100 0.032 0.000 1.040 14 R CB 0.604 30.834 30.300 -0.118 0.000 0.992 14 R HN 0.437 nan 8.270 nan 0.000 0.500 15 N N 1.978 120.707 118.700 0.048 0.000 2.430 15 N HA -0.006 4.736 4.740 0.004 0.000 0.265 15 N C -1.144 174.175 175.510 -0.317 0.000 1.100 15 N CA 0.277 53.237 53.050 -0.151 0.000 0.961 15 N CB 1.463 39.715 38.487 -0.392 0.000 1.075 15 N HN 0.039 nan 8.380 nan 0.000 0.478 16 K N 3.786 124.082 120.400 -0.174 0.000 2.231 16 K HA 0.148 4.470 4.320 0.004 0.000 0.275 16 K C -0.778 175.749 176.600 -0.123 0.000 1.105 16 K CA -0.353 55.900 56.287 -0.058 0.000 0.931 16 K CB 0.003 32.611 32.500 0.180 0.000 1.296 16 K HN 0.363 nan 8.250 nan 0.000 0.446 17 Y N 1.672 122.016 120.300 0.074 0.000 2.307 17 Y HA 0.256 4.808 4.550 0.004 0.000 0.324 17 Y C 0.252 176.209 175.900 0.096 0.000 1.238 17 Y CA -0.310 57.836 58.100 0.077 0.000 1.280 17 Y CB 1.079 39.573 38.460 0.057 0.000 1.248 17 Y HN 0.460 nan 8.280 nan 0.000 0.508 18 E N 0.330 120.682 120.200 0.254 0.000 2.343 18 E HA 0.435 4.787 4.350 0.004 0.000 0.278 18 E C -1.639 175.005 176.600 0.074 0.000 0.910 18 E CA -0.910 55.587 56.400 0.161 0.000 0.757 18 E CB 2.705 32.471 29.700 0.111 0.000 1.218 18 E HN 0.244 nan 8.360 nan 0.000 0.435 19 V N 2.256 122.178 119.914 0.013 0.000 2.530 19 V HA 0.034 4.156 4.120 0.004 0.000 0.282 19 V C 0.122 175.949 176.094 -0.445 0.000 1.048 19 V CA -0.278 61.957 62.300 -0.108 0.000 0.997 19 V CB 1.203 33.068 31.823 0.070 0.000 0.987 19 V HN 0.657 nan 8.190 nan 0.000 0.477 20 D N 3.584 123.823 120.400 -0.268 0.000 2.339 20 D HA 0.026 4.668 4.640 0.004 0.000 0.256 20 D C 0.902 177.026 176.300 -0.292 0.000 1.214 20 D CA -0.075 53.763 54.000 -0.270 0.000 0.877 20 D CB 0.659 41.400 40.800 -0.098 0.000 1.111 20 D HN 0.578 nan 8.370 nan 0.000 0.478 21 H N 2.775 121.798 119.070 -0.078 0.000 2.547 21 H HA -0.014 4.545 4.556 0.004 0.000 0.272 21 H C 1.662 176.974 175.328 -0.026 0.000 0.989 21 H CA 1.146 57.138 56.048 -0.092 0.000 1.214 21 H CB 0.213 29.875 29.762 -0.167 0.000 1.389 21 H HN 0.725 nan 8.280 nan 0.000 0.577 22 E N 1.037 121.268 120.200 0.051 0.000 2.076 22 E HA -0.084 4.269 4.350 0.004 0.000 0.190 22 E C 2.230 178.850 176.600 0.033 0.000 0.979 22 E CA 1.527 57.952 56.400 0.041 0.000 0.807 22 E CB -0.615 29.098 29.700 0.022 0.000 0.761 22 E HN 0.569 nan 8.360 nan 0.000 0.454 23 T N -5.442 109.121 114.554 0.016 0.000 2.990 23 T HA 0.429 4.781 4.350 0.004 0.000 0.250 23 T C 1.981 176.696 174.700 0.025 0.000 1.041 23 T CA 1.198 63.309 62.100 0.018 0.000 1.010 23 T CB 0.722 69.594 68.868 0.007 0.000 1.003 23 T HN 1.447 nan 8.240 nan 0.000 0.499 24 G N 2.038 110.853 108.800 0.024 0.000 2.179 24 G HA2 -0.237 3.726 3.960 0.004 0.000 0.260 24 G HA3 -0.237 3.726 3.960 0.004 0.000 0.260 24 G C 0.246 175.161 174.900 0.026 0.000 0.977 24 G CA -0.186 44.941 45.100 0.045 0.000 0.641 24 G HN 0.602 nan 8.290 nan 0.000 0.533 25 R N 0.108 120.611 120.500 0.006 0.000 2.594 25 R HA 0.436 4.779 4.340 0.004 0.000 0.272 25 R C 0.486 176.790 176.300 0.007 0.000 1.074 25 R CA -0.311 55.793 56.100 0.006 0.000 1.105 25 R CB 0.878 31.181 30.300 0.005 0.000 1.008 25 R HN 0.173 nan 8.270 nan 0.000 0.472 26 V N 3.874 123.797 119.914 0.014 0.000 2.498 26 V HA 0.318 4.441 4.120 0.004 0.000 0.279 26 V C 0.796 176.928 176.094 0.064 0.000 1.048 26 V CA -0.360 61.959 62.300 0.031 0.000 0.967 26 V CB 1.056 32.868 31.823 -0.018 0.000 0.988 26 V HN 0.577 nan 8.190 nan 0.000 0.473 27 R N 3.822 124.389 120.500 0.111 0.000 2.740 27 R HA 0.606 4.948 4.340 0.004 0.000 0.282 27 R C -1.238 175.205 176.300 0.238 0.000 0.969 27 R CA -0.993 55.188 56.100 0.135 0.000 0.918 27 R CB 1.627 31.975 30.300 0.079 0.000 1.175 27 R HN 0.591 nan 8.270 nan 0.000 0.464 28 L N 4.523 125.881 121.223 0.224 0.000 2.325 28 L HA 0.129 4.471 4.340 0.004 0.000 0.284 28 L C 0.786 177.713 176.870 0.094 0.000 1.089 28 L CA 0.439 55.372 54.840 0.156 0.000 0.836 28 L CB 0.905 43.031 42.059 0.112 0.000 1.184 28 L HN 0.805 nan 8.230 nan 0.000 0.444 29 D N 4.808 125.259 120.400 0.085 0.000 2.091 29 D HA -0.074 4.569 4.640 0.004 0.000 0.199 29 D C 0.307 176.662 176.300 0.092 0.000 0.980 29 D CA 1.214 55.271 54.000 0.095 0.000 0.831 29 D CB 0.440 41.315 40.800 0.124 0.000 0.987 29 D HN 0.705 nan 8.370 nan 0.000 0.460 30 R N -2.227 118.322 120.500 0.081 0.000 2.709 30 R HA 0.175 4.517 4.340 0.004 0.000 0.270 30 R C -1.548 174.802 176.300 0.083 0.000 1.038 30 R CA -0.915 55.240 56.100 0.092 0.000 0.872 30 R CB -0.062 30.331 30.300 0.154 0.000 1.259 30 R HN -0.036 nan 8.270 nan 0.000 0.473 31 Y N 2.619 122.856 120.300 -0.105 0.000 2.335 31 Y HA 0.331 4.883 4.550 0.004 0.000 0.331 31 Y C 0.066 175.874 175.900 -0.154 0.000 1.094 31 Y CA -0.491 57.531 58.100 -0.130 0.000 1.253 31 Y CB 0.744 39.106 38.460 -0.163 0.000 1.203 31 Y HN 0.514 nan 8.280 nan 0.000 0.508 32 L N 6.513 127.542 121.223 -0.323 0.000 2.483 32 L HA -0.112 4.231 4.340 0.004 0.000 0.275 32 L C 0.382 177.042 176.870 -0.350 0.000 1.220 32 L CA 0.350 55.078 54.840 -0.187 0.000 0.833 32 L CB 0.300 42.315 42.059 -0.073 0.000 1.102 32 L HN 0.791 nan 8.230 nan 0.000 0.490 33 Y N -0.722 119.499 120.300 -0.131 0.000 2.511 33 Y HA -0.007 4.546 4.550 0.004 0.000 0.279 33 Y C 1.411 177.253 175.900 -0.098 0.000 1.157 33 Y CA -0.166 57.880 58.100 -0.091 0.000 1.300 33 Y CB 0.274 38.696 38.460 -0.062 0.000 1.052 33 Y HN 0.630 nan 8.280 nan 0.000 0.529 34 T N -1.840 112.715 114.554 0.002 0.000 2.945 34 T HA 0.324 4.676 4.350 0.004 0.000 0.286 34 T C -2.679 171.981 174.700 -0.067 0.000 1.025 34 T CA -2.694 59.390 62.100 -0.026 0.000 1.039 34 T CB 1.949 70.793 68.868 -0.040 0.000 1.068 34 T HN -0.186 nan 8.240 nan 0.000 0.497 35 P HA 0.308 nan 4.420 nan 0.000 0.220 35 P C -0.848 176.450 177.300 -0.004 0.000 1.806 35 P CA -0.192 62.889 63.100 -0.030 0.000 0.976 35 P CB -0.352 31.344 31.700 -0.007 0.000 1.952 36 M N 0.756 120.355 119.600 -0.002 0.000 2.690 36 M HA 0.789 5.272 4.480 0.004 0.000 0.302 36 M C -0.626 175.742 176.300 0.113 0.000 1.234 36 M CA -0.951 54.394 55.300 0.075 0.000 0.853 36 M CB 2.993 35.622 32.600 0.049 0.000 1.748 36 M HN -0.006 nan 8.290 nan 0.000 0.469 37 A N 0.728 123.632 122.820 0.141 0.000 2.520 37 A HA 0.696 5.018 4.320 0.004 0.000 0.298 37 A C -1.790 175.612 177.584 -0.304 0.000 1.051 37 A CA -0.608 51.441 52.037 0.021 0.000 0.690 37 A CB 0.838 19.847 19.000 0.015 0.000 1.281 37 A HN 0.715 nan 8.150 nan 0.000 0.402 38 Y N 2.561 122.547 120.300 -0.523 0.000 2.810 38 Y HA 0.105 4.658 4.550 0.004 0.000 0.332 38 Y C -0.970 174.585 175.900 -0.575 0.000 1.243 38 Y CA -0.028 57.493 58.100 -0.965 0.000 1.537 38 Y CB 0.509 38.618 38.460 -0.586 0.000 1.265 38 Y HN 0.563 nan 8.280 nan 0.000 0.572 39 P HA -0.019 nan 4.420 nan 0.000 0.235 39 P C -0.029 177.226 177.300 -0.076 0.000 1.177 39 P CA 0.870 63.832 63.100 -0.231 0.000 0.785 39 P CB 0.505 32.076 31.700 -0.215 0.000 0.885 40 T N -3.879 110.652 114.554 -0.038 0.000 2.843 40 T HA 0.384 4.737 4.350 0.004 0.000 0.302 40 T C -0.985 173.756 174.700 0.070 0.000 1.232 40 T CA -0.787 61.336 62.100 0.039 0.000 1.009 40 T CB 0.964 69.885 68.868 0.088 0.000 1.254 40 T HN -0.351 nan 8.240 nan 0.000 0.504 41 D N 0.868 121.300 120.400 0.054 0.000 2.455 41 D HA 0.366 5.008 4.640 0.004 0.000 0.241 41 D C -1.078 175.303 176.300 0.135 0.000 1.138 41 D CA 0.826 54.860 54.000 0.057 0.000 0.877 41 D CB 0.125 40.929 40.800 0.005 0.000 1.187 41 D HN 0.564 nan 8.370 nan 0.000 0.451 42 Y N 0.860 121.146 120.300 -0.023 0.000 2.457 42 Y HA 0.616 5.168 4.550 0.004 0.000 0.343 42 Y C 0.173 176.076 175.900 0.004 0.000 0.994 42 Y CA -0.300 57.813 58.100 0.022 0.000 1.031 42 Y CB 1.668 40.144 38.460 0.026 0.000 1.246 42 Y HN 0.443 nan 8.280 nan 0.000 0.449 43 G N 3.445 111.882 108.800 -0.606 0.000 2.619 43 G HA2 0.413 4.376 3.960 0.004 0.000 0.146 43 G HA3 0.413 4.376 3.960 0.004 0.000 0.146 43 G C -1.727 172.980 174.900 -0.321 0.000 1.192 43 G CA -0.133 44.710 45.100 -0.429 0.000 1.063 43 G HN 0.951 nan 8.290 nan 0.000 0.538 44 F N -0.951 118.868 119.950 -0.218 0.000 2.662 44 F HA 0.807 5.336 4.527 0.004 0.000 0.312 44 F C -0.990 174.715 175.800 -0.158 0.000 1.113 44 F CA -1.629 56.260 58.000 -0.185 0.000 0.951 44 F CB 1.141 40.066 39.000 -0.125 0.000 1.344 44 F HN 0.407 nan 8.300 nan 0.000 0.462 45 I N 2.650 123.182 120.570 -0.064 0.000 2.352 45 I HA 0.192 4.364 4.170 0.004 0.000 0.290 45 I C 0.118 176.200 176.117 -0.059 0.000 1.036 45 I CA -0.598 60.579 61.300 -0.205 0.000 1.336 45 I CB 0.787 38.497 38.000 -0.484 0.000 1.407 45 I HN 0.503 nan 8.210 nan 0.000 0.497 46 E N 5.417 125.558 120.200 -0.097 0.000 2.442 46 E HA -0.053 4.300 4.350 0.004 0.000 0.262 46 E C -0.117 176.322 176.600 -0.269 0.000 1.004 46 E CA 0.494 56.854 56.400 -0.067 0.000 0.928 46 E CB 0.356 30.013 29.700 -0.072 0.000 0.937 46 E HN 0.522 nan 8.360 nan 0.000 0.446 47 D N 0.327 120.406 120.400 -0.536 0.000 2.907 47 D HA -0.137 4.505 4.640 0.004 0.000 0.226 47 D C -0.138 175.579 176.300 -0.972 0.000 1.141 47 D CA 1.438 54.636 54.000 -1.337 0.000 0.779 47 D CB -1.740 38.522 40.800 -0.897 0.000 1.095 47 D HN 0.547 nan 8.370 nan 0.000 0.430 48 T N -2.609 111.649 114.554 -0.494 0.000 2.916 48 T HA 0.715 5.067 4.350 0.004 0.000 0.292 48 T C -0.635 174.064 174.700 -0.001 0.000 1.055 48 T CA -1.069 60.927 62.100 -0.173 0.000 1.009 48 T CB 2.804 71.567 68.868 -0.176 0.000 1.118 48 T HN 0.049 nan 8.240 nan 0.000 0.497 49 L N 1.911 123.174 121.223 0.066 0.000 2.482 49 L HA 0.716 5.059 4.340 0.004 0.000 0.269 49 L C 0.346 177.214 176.870 -0.004 0.000 0.967 49 L CA -0.060 54.807 54.840 0.045 0.000 0.851 49 L CB 1.371 43.495 42.059 0.108 0.000 1.242 49 L HN 1.141 nan 8.230 nan 0.000 0.404 50 G N 2.151 110.928 108.800 -0.038 0.000 2.651 50 G HA2 0.194 4.156 3.960 0.004 0.000 0.260 50 G HA3 0.194 4.156 3.960 0.004 0.000 0.260 50 G C 0.260 175.143 174.900 -0.029 0.000 1.216 50 G CA -0.225 44.854 45.100 -0.036 0.000 0.913 50 G HN 0.705 nan 8.290 nan 0.000 0.535 51 D N -0.261 120.124 120.400 -0.026 0.000 2.218 51 D HA -0.104 4.539 4.640 0.004 0.000 0.204 51 D C 1.977 178.261 176.300 -0.027 0.000 0.976 51 D CA 1.407 55.393 54.000 -0.023 0.000 0.853 51 D CB 0.023 40.811 40.800 -0.020 0.000 0.939 51 D HN 0.565 nan 8.370 nan 0.000 0.481 52 D N -0.912 119.470 120.400 -0.030 0.000 2.363 52 D HA 0.053 4.695 4.640 0.004 0.000 0.226 52 D C 1.556 177.831 176.300 -0.042 0.000 1.020 52 D CA 0.899 54.878 54.000 -0.035 0.000 0.892 52 D CB -0.203 40.578 40.800 -0.032 0.000 0.900 52 D HN 0.229 nan 8.370 nan 0.000 0.531 53 G N -0.333 108.441 108.800 -0.043 0.000 2.175 53 G HA2 -0.221 3.741 3.960 0.004 0.000 0.244 53 G HA3 -0.221 3.741 3.960 0.004 0.000 0.244 53 G C -0.305 174.553 174.900 -0.070 0.000 0.982 53 G CA 0.147 45.219 45.100 -0.046 0.000 0.641 53 G HN 0.434 nan 8.290 nan 0.000 0.527 54 D N 1.090 121.434 120.400 -0.093 0.000 2.268 54 D HA 0.577 5.219 4.640 0.004 0.000 0.249 54 D C -2.170 173.990 176.300 -0.234 0.000 1.008 54 D CA -1.502 52.381 54.000 -0.195 0.000 0.939 54 D CB 1.378 42.103 40.800 -0.125 0.000 1.170 54 D HN 0.050 nan 8.370 nan 0.000 0.468 55 P HA 0.044 nan 4.420 nan 0.000 0.271 55 P C -0.214 177.003 177.300 -0.137 0.000 1.233 55 P CA -0.614 62.328 63.100 -0.264 0.000 0.789 55 P CB 0.466 31.959 31.700 -0.345 0.000 0.951 56 L N 2.268 123.435 121.223 -0.095 0.000 2.410 56 L HA 0.172 4.514 4.340 0.004 0.000 0.273 56 L C -0.099 176.741 176.870 -0.050 0.000 1.144 56 L CA 0.227 55.019 54.840 -0.081 0.000 0.863 56 L CB -0.786 41.197 42.059 -0.126 0.000 1.140 56 L HN 0.210 nan 8.230 nan 0.000 0.463 57 D N 3.871 124.254 120.400 -0.029 0.000 2.382 57 D HA 0.549 5.191 4.640 0.004 0.000 0.240 57 D C -0.419 175.841 176.300 -0.067 0.000 1.146 57 D CA 0.474 54.448 54.000 -0.044 0.000 0.897 57 D CB 1.267 42.078 40.800 0.018 0.000 1.197 57 D HN 0.795 nan 8.370 nan 0.000 0.432 58 A N 1.389 124.134 122.820 -0.126 0.000 2.515 58 A HA 0.672 4.995 4.320 0.004 0.000 0.298 58 A C -1.249 176.337 177.584 0.003 0.000 1.059 58 A CA -0.685 51.324 52.037 -0.047 0.000 0.698 58 A CB 1.056 20.017 19.000 -0.064 0.000 1.289 58 A HN 0.445 nan 8.150 nan 0.000 0.404 59 L N 1.612 122.907 121.223 0.121 0.000 2.341 59 L HA 0.686 5.028 4.340 0.004 0.000 0.278 59 L C -0.941 175.979 176.870 0.084 0.000 1.005 59 L CA -0.971 53.978 54.840 0.181 0.000 0.818 59 L CB 1.976 44.200 42.059 0.275 0.000 1.259 59 L HN 0.432 nan 8.230 nan 0.000 0.418 60 V N 4.257 124.189 119.914 0.031 0.000 2.487 60 V HA 0.385 4.507 4.120 0.004 0.000 0.298 60 V C 0.057 176.091 176.094 -0.101 0.000 1.028 60 V CA -0.576 61.684 62.300 -0.068 0.000 0.860 60 V CB 1.956 33.721 31.823 -0.097 0.000 0.991 60 V HN 0.525 nan 8.190 nan 0.000 0.427 61 L N 6.146 127.244 121.223 -0.209 0.000 2.360 61 L HA 0.539 4.881 4.340 0.004 0.000 0.276 61 L C -0.497 176.161 176.870 -0.352 0.000 1.121 61 L CA 0.164 54.875 54.840 -0.215 0.000 0.845 61 L CB 0.491 42.404 42.059 -0.244 0.000 1.143 61 L HN 0.447 nan 8.230 nan 0.000 0.452 62 L N 4.341 125.558 121.223 -0.010 0.000 2.424 62 L HA 0.427 4.769 4.340 0.004 0.000 0.258 62 L C -1.562 175.477 176.870 0.282 0.000 0.995 62 L CA -1.217 53.691 54.840 0.113 0.000 0.821 62 L CB 2.425 44.499 42.059 0.025 0.000 1.383 62 L HN 0.383 nan 8.230 nan 0.000 0.410 63 P HA -0.039 nan 4.420 nan 0.000 0.227 63 P C -0.306 177.057 177.300 0.105 0.000 1.161 63 P CA 0.729 63.950 63.100 0.201 0.000 0.788 63 P CB 0.800 32.608 31.700 0.179 0.000 0.822 64 Q N -0.022 119.828 119.800 0.084 0.000 2.320 64 Q HA 0.417 4.759 4.340 0.004 0.000 0.272 64 Q C -2.971 173.034 176.000 0.009 0.000 1.023 64 Q CA -2.055 53.768 55.803 0.034 0.000 0.855 64 Q CB 2.576 31.332 28.738 0.030 0.000 1.367 64 Q HN -0.156 nan 8.270 nan 0.000 0.406 65 P HA 0.076 nan 4.420 nan 0.000 0.272 65 P C -0.482 176.760 177.300 -0.097 0.000 1.230 65 P CA -0.367 62.696 63.100 -0.062 0.000 0.788 65 P CB 0.621 32.266 31.700 -0.091 0.000 0.949 66 V N -1.647 118.220 119.914 -0.079 0.000 3.859 66 V HA 0.574 4.696 4.120 0.004 0.000 0.277 66 V C -0.339 175.659 176.094 -0.159 0.000 1.173 66 V CA -0.418 61.858 62.300 -0.040 0.000 0.872 66 V CB -0.020 31.834 31.823 0.052 0.000 1.240 66 V HN 0.214 nan 8.190 nan 0.000 0.437 67 F N -0.650 119.280 119.950 -0.034 0.000 2.561 67 F HA 0.711 5.240 4.527 0.004 0.000 0.321 67 F C -2.405 173.349 175.800 -0.077 0.000 1.065 67 F CA -2.435 55.533 58.000 -0.053 0.000 0.934 67 F CB 1.777 40.743 39.000 -0.056 0.000 1.215 67 F HN 0.277 nan 8.300 nan 0.000 0.471 68 P HA 0.178 nan 4.420 nan 0.000 0.264 68 P C 0.503 177.799 177.300 -0.007 0.000 1.193 68 P CA 1.023 64.099 63.100 -0.039 0.000 0.763 68 P CB 0.466 32.012 31.700 -0.257 0.000 0.810 69 G N 1.167 109.965 108.800 -0.004 0.000 2.195 69 G HA2 -0.194 3.769 3.960 0.004 0.000 0.224 69 G HA3 -0.194 3.769 3.960 0.004 0.000 0.224 69 G C 0.042 174.933 174.900 -0.016 0.000 0.990 69 G CA -0.292 44.806 45.100 -0.003 0.000 0.639 69 G HN 0.523 nan 8.290 nan 0.000 0.514 70 V N 2.273 122.184 119.914 -0.004 0.000 2.614 70 V HA 0.478 4.600 4.120 0.004 0.000 0.291 70 V C 1.145 177.208 176.094 -0.052 0.000 1.049 70 V CA -0.264 62.032 62.300 -0.006 0.000 1.038 70 V CB 1.472 33.324 31.823 0.049 0.000 0.980 70 V HN 0.335 nan 8.190 nan 0.000 0.481 71 L N 5.131 126.322 121.223 -0.053 0.000 2.349 71 L HA 0.539 4.881 4.340 0.004 0.000 0.275 71 L C -0.228 176.608 176.870 -0.058 0.000 1.115 71 L CA -0.090 54.706 54.840 -0.073 0.000 0.820 71 L CB 1.529 43.555 42.059 -0.055 0.000 1.135 71 L HN 0.447 nan 8.230 nan 0.000 0.445 72 V N 3.427 123.298 119.914 -0.072 0.000 2.569 72 V HA 0.627 4.750 4.120 0.004 0.000 0.301 72 V C -0.044 176.006 176.094 -0.073 0.000 1.044 72 V CA -0.550 61.709 62.300 -0.068 0.000 0.874 72 V CB 1.819 33.596 31.823 -0.076 0.000 1.002 72 V HN 0.835 nan 8.190 nan 0.000 0.424 73 A N 5.744 128.518 122.820 -0.077 0.000 2.492 73 A HA 0.820 5.142 4.320 0.004 0.000 0.254 73 A C 0.367 177.851 177.584 -0.166 0.000 1.091 73 A CA 0.625 52.600 52.037 -0.103 0.000 0.768 73 A CB 0.220 19.169 19.000 -0.086 0.000 1.028 73 A HN 1.951 nan 8.150 nan 0.000 0.498 74 A N 3.267 125.928 122.820 -0.265 0.000 2.566 74 A HA 0.885 5.207 4.320 0.004 0.000 0.292 74 A C -0.228 176.951 177.584 -0.676 0.000 1.112 74 A CA -0.869 50.952 52.037 -0.360 0.000 0.707 74 A CB 1.268 20.142 19.000 -0.209 0.000 1.302 74 A HN 1.229 nan 8.150 nan 0.000 0.409 75 R N 0.559 120.754 120.500 -0.508 0.000 2.744 75 R HA 0.765 5.108 4.340 0.004 0.000 0.279 75 R C -3.170 172.977 176.300 -0.256 0.000 0.977 75 R CA -1.840 53.953 56.100 -0.511 0.000 0.906 75 R CB 2.319 32.443 30.300 -0.292 0.000 1.197 75 R HN 0.441 nan 8.270 nan 0.000 0.463 76 P HA 0.068 nan 4.420 nan 0.000 0.284 76 P C 0.343 177.670 177.300 0.046 0.000 1.253 76 P CA -0.590 62.568 63.100 0.096 0.000 0.800 76 P CB 1.795 33.638 31.700 0.239 0.000 0.961 77 V N -1.029 118.922 119.914 0.062 0.000 3.398 77 V HA 0.671 4.794 4.120 0.004 0.000 0.298 77 V C 0.413 176.558 176.094 0.085 0.000 1.496 77 V CA 0.461 62.790 62.300 0.048 0.000 1.044 77 V CB -0.009 31.820 31.823 0.010 0.000 0.880 77 V HN 0.809 nan 8.190 nan 0.000 0.443 78 G N 0.111 108.994 108.800 0.139 0.000 2.324 78 G HA2 0.487 4.450 3.960 0.004 0.000 0.293 78 G HA3 0.487 4.450 3.960 0.004 0.000 0.293 78 G C -1.672 173.391 174.900 0.271 0.000 1.297 78 G CA -0.188 45.033 45.100 0.202 0.000 0.853 78 G HN 0.661 nan 8.290 nan 0.000 0.535 79 M N -0.336 119.473 119.600 0.348 0.000 2.413 79 M HA 0.737 5.219 4.480 0.004 0.000 0.287 79 M C -2.075 174.378 176.300 0.255 0.000 1.186 79 M CA -0.903 54.563 55.300 0.277 0.000 0.927 79 M CB 2.294 34.969 32.600 0.124 0.000 1.715 79 M HN 0.641 nan 8.290 nan 0.000 0.478 80 F N 4.879 124.708 119.950 -0.201 0.000 2.371 80 F HA 0.526 5.056 4.527 0.004 0.000 0.363 80 F C -0.370 175.203 175.800 -0.378 0.000 1.122 80 F CA -0.442 57.147 58.000 -0.686 0.000 1.129 80 F CB 0.502 38.909 39.000 -0.988 0.000 1.173 80 F HN 0.485 nan 8.300 nan 0.000 0.489 81 R N 8.022 128.137 120.500 -0.641 0.000 2.308 81 R HA 0.556 4.899 4.340 0.004 0.000 0.305 81 R C -0.519 175.320 176.300 -0.769 0.000 1.053 81 R CA -0.279 55.513 56.100 -0.513 0.000 0.957 81 R CB 1.152 31.269 30.300 -0.305 0.000 1.022 81 R HN 0.917 nan 8.270 nan 0.000 0.461 82 M N -0.677 118.607 119.600 -0.527 0.000 2.732 82 M HA 0.460 4.942 4.480 0.004 0.000 0.272 82 M C -1.342 174.836 176.300 -0.203 0.000 1.203 82 M CA -1.200 53.843 55.300 -0.427 0.000 0.841 82 M CB 2.019 34.326 32.600 -0.489 0.000 1.685 82 M HN 0.159 nan 8.290 nan 0.000 0.492 83 V N 1.363 121.209 119.914 -0.114 0.000 2.680 83 V HA 0.807 4.929 4.120 0.004 0.000 0.309 83 V C -1.633 174.438 176.094 -0.038 0.000 1.052 83 V CA -0.020 62.252 62.300 -0.047 0.000 0.908 83 V CB 2.099 33.928 31.823 0.011 0.000 1.001 83 V HN 1.127 nan 8.190 nan 0.000 0.431 84 D N 3.764 124.083 120.400 -0.135 0.000 2.668 84 D HA 0.306 4.948 4.640 0.004 0.000 0.249 84 D C 0.898 176.760 176.300 -0.731 0.000 1.150 84 D CA 0.153 53.912 54.000 -0.401 0.000 1.090 84 D CB 0.300 40.929 40.800 -0.285 0.000 1.244 84 D HN 0.515 nan 8.370 nan 0.000 0.636 85 E N -0.365 119.124 120.200 -1.185 0.000 2.401 85 E HA -0.229 4.123 4.350 0.004 0.000 0.199 85 E C 0.556 176.802 176.600 -0.590 0.000 1.023 85 E CA 1.304 57.034 56.400 -1.117 0.000 0.859 85 E CB -0.719 28.364 29.700 -1.030 0.000 0.780 85 E HN 0.680 nan 8.360 nan 0.000 0.523 86 H N -0.279 118.657 119.070 -0.224 0.000 2.672 86 H HA 0.396 4.955 4.556 0.004 0.000 0.277 86 H C 0.854 176.140 175.328 -0.070 0.000 1.074 86 H CA -0.207 55.777 56.048 -0.107 0.000 1.173 86 H CB 1.107 30.820 29.762 -0.083 0.000 1.558 86 H HN 0.399 nan 8.280 nan 0.000 0.539 87 G N 0.125 108.930 108.800 0.008 0.000 2.428 87 G HA2 -0.145 3.817 3.960 0.004 0.000 0.202 87 G HA3 -0.145 3.817 3.960 0.004 0.000 0.202 87 G C 0.229 175.122 174.900 -0.012 0.000 1.247 87 G CA -0.735 44.371 45.100 0.011 0.000 1.020 87 G HN 0.468 nan 8.290 nan 0.000 0.529 88 G N -0.480 108.310 108.800 -0.017 0.000 2.414 88 G HA2 0.451 4.413 3.960 0.004 0.000 0.236 88 G HA3 0.451 4.413 3.960 0.004 0.000 0.236 88 G C -0.105 174.775 174.900 -0.034 0.000 1.293 88 G CA 1.252 46.328 45.100 -0.040 0.000 0.869 88 G HN 1.143 nan 8.290 nan 0.000 0.556 89 D N 0.748 121.114 120.400 -0.056 0.000 3.285 89 D HA 0.116 4.758 4.640 0.004 0.000 0.273 89 D C -0.541 175.717 176.300 -0.069 0.000 1.295 89 D CA -0.547 53.435 54.000 -0.030 0.000 0.762 89 D CB -0.069 40.735 40.800 0.007 0.000 1.379 89 D HN 0.237 nan 8.370 nan 0.000 0.612 90 D N 0.861 121.211 120.400 -0.084 0.000 2.357 90 D HA 0.300 4.942 4.640 0.004 0.000 0.242 90 D C 0.046 176.315 176.300 -0.052 0.000 1.153 90 D CA 0.200 54.134 54.000 -0.110 0.000 0.918 90 D CB 0.991 41.733 40.800 -0.097 0.000 1.181 90 D HN 0.088 nan 8.370 nan 0.000 0.435 91 K N 0.142 120.527 120.400 -0.025 0.000 2.426 91 K HA 0.388 4.710 4.320 0.004 0.000 0.254 91 K C -1.017 175.637 176.600 0.089 0.000 0.936 91 K CA -0.683 55.629 56.287 0.041 0.000 0.801 91 K CB 2.253 34.791 32.500 0.063 0.000 1.139 91 K HN 0.053 nan 8.250 nan 0.000 0.424 92 V N 3.991 123.948 119.914 0.072 0.000 2.488 92 V HA 0.181 4.303 4.120 0.004 0.000 0.277 92 V C -0.282 175.917 176.094 0.175 0.000 1.046 92 V CA -0.642 61.727 62.300 0.114 0.000 0.986 92 V CB 0.764 32.619 31.823 0.053 0.000 0.989 92 V HN 0.536 nan 8.190 nan 0.000 0.475 93 L N 6.574 127.939 121.223 0.236 0.000 2.292 93 L HA 0.610 4.952 4.340 0.004 0.000 0.284 93 L C -0.250 176.699 176.870 0.132 0.000 1.065 93 L CA 0.575 55.549 54.840 0.223 0.000 0.806 93 L CB 0.730 42.977 42.059 0.314 0.000 1.175 93 L HN 0.835 nan 8.230 nan 0.000 0.431 94 C N 3.614 122.947 119.300 0.055 0.000 3.080 94 C HA 0.864 5.326 4.460 0.004 0.000 0.307 94 C C -0.202 174.670 174.990 -0.197 0.000 1.311 94 C CA -0.866 58.135 59.018 -0.028 0.000 1.533 94 C CB 1.759 29.515 27.740 0.027 0.000 1.970 94 C HN 0.782 nan 8.230 nan 0.000 0.467 95 V N -1.636 118.097 119.914 -0.301 0.000 3.001 95 V HA 0.752 4.875 4.120 0.004 0.000 0.314 95 V C -3.124 172.667 176.094 -0.505 0.000 1.099 95 V CA -2.646 59.293 62.300 -0.601 0.000 0.989 95 V CB 1.395 32.866 31.823 -0.587 0.000 1.040 95 V HN 0.701 nan 8.190 nan 0.000 0.434 96 P HA 0.304 nan 4.420 nan 0.000 0.264 96 P C -0.238 176.941 177.300 -0.201 0.000 1.193 96 P CA 0.582 63.475 63.100 -0.345 0.000 0.763 96 P CB 0.406 31.943 31.700 -0.272 0.000 0.810 97 A N 3.451 126.170 122.820 -0.170 0.000 2.371 97 A HA 0.524 4.846 4.320 0.004 0.000 0.257 97 A C 1.435 178.985 177.584 -0.056 0.000 1.089 97 A CA 0.340 52.301 52.037 -0.126 0.000 0.794 97 A CB -0.759 18.138 19.000 -0.171 0.000 1.029 97 A HN 0.822 nan 8.150 nan 0.000 0.488 98 G N 0.818 109.603 108.800 -0.026 0.000 2.155 98 G HA2 -0.196 3.767 3.960 0.004 0.000 0.257 98 G HA3 -0.196 3.767 3.960 0.004 0.000 0.257 98 G C -0.096 174.827 174.900 0.038 0.000 0.983 98 G CA 0.546 45.647 45.100 0.001 0.000 0.676 98 G HN 1.033 nan 8.290 nan 0.000 0.528 99 D N 0.071 120.520 120.400 0.081 0.000 2.440 99 D HA 0.445 5.088 4.640 0.004 0.000 0.239 99 D C -0.625 175.777 176.300 0.171 0.000 1.084 99 D CA -1.898 52.190 54.000 0.146 0.000 0.843 99 D CB 1.787 42.734 40.800 0.244 0.000 1.097 99 D HN 0.099 nan 8.370 nan 0.000 0.531 100 P HA -0.062 nan 4.420 nan 0.000 0.230 100 P C 0.946 178.288 177.300 0.070 0.000 1.158 100 P CA 0.378 63.526 63.100 0.081 0.000 0.769 100 P CB 0.428 32.153 31.700 0.043 0.000 0.807 101 R N -1.599 118.925 120.500 0.040 0.000 2.285 101 R HA -0.061 4.281 4.340 0.004 0.000 0.213 101 R C 1.163 177.325 176.300 -0.230 0.000 1.068 101 R CA 1.069 57.095 56.100 -0.124 0.000 1.004 101 R CB -0.441 29.738 30.300 -0.202 0.000 0.873 101 R HN 0.337 nan 8.270 nan 0.000 0.467 102 W N -0.399 120.964 121.300 0.105 0.000 3.132 102 W HA 0.167 4.829 4.660 0.003 0.000 0.364 102 W C 0.639 177.132 176.519 -0.044 0.000 1.129 102 W CA -0.551 56.805 57.345 0.018 0.000 1.815 102 W CB 0.527 29.959 29.460 -0.047 0.000 1.099 102 W HN -0.062 nan 8.180 nan 0.000 0.605 103 D N -0.324 120.194 120.400 0.197 0.000 2.264 103 D HA -0.181 4.461 4.640 0.004 0.000 0.208 103 D C 2.189 178.553 176.300 0.107 0.000 0.966 103 D CA 1.257 55.330 54.000 0.122 0.000 0.864 103 D CB -0.375 40.483 40.800 0.096 0.000 0.933 103 D HN 0.403 nan 8.370 nan 0.000 0.499 104 H N -0.512 118.575 119.070 0.029 0.000 2.546 104 H HA 0.033 4.591 4.556 0.004 0.000 0.277 104 H C 0.189 175.547 175.328 0.050 0.000 1.004 104 H CA 0.337 56.396 56.048 0.017 0.000 1.231 104 H CB -0.358 29.390 29.762 -0.023 0.000 1.382 104 H HN -0.106 nan 8.280 nan 0.000 0.580 105 V N 3.270 122.986 119.914 -0.329 0.000 2.294 105 V HA 0.109 4.231 4.120 0.004 0.000 0.272 105 V C 0.273 176.337 176.094 -0.051 0.000 1.027 105 V CA -0.374 61.811 62.300 -0.192 0.000 0.823 105 V CB 1.549 33.276 31.823 -0.159 0.000 1.030 105 V HN 0.271 nan 8.190 nan 0.000 0.457 106 Q N 1.400 121.187 119.800 -0.021 0.000 2.369 106 Q HA 0.313 4.656 4.340 0.004 0.000 0.254 106 Q C 0.152 176.156 176.000 0.006 0.000 0.858 106 Q CA 0.381 56.183 55.803 -0.001 0.000 0.961 106 Q CB 1.287 30.032 28.738 0.010 0.000 1.119 106 Q HN 0.770 nan 8.270 nan 0.000 0.538 107 D N -1.086 119.318 120.400 0.007 0.000 2.677 107 D HA 0.150 4.792 4.640 0.004 0.000 0.298 107 D C 0.264 176.569 176.300 0.008 0.000 1.250 107 D CA -0.610 53.401 54.000 0.018 0.000 0.888 107 D CB 1.441 42.255 40.800 0.024 0.000 1.397 107 D HN -0.128 nan 8.370 nan 0.000 0.461 108 I N 1.104 121.685 120.570 0.019 0.000 2.493 108 I HA 0.060 4.232 4.170 0.004 0.000 0.254 108 I C 1.971 178.059 176.117 -0.049 0.000 1.160 108 I CA 1.779 63.072 61.300 -0.012 0.000 1.445 108 I CB -0.343 37.684 38.000 0.044 0.000 1.086 108 I HN 0.519 nan 8.210 nan 0.000 0.433 109 G N -0.577 108.212 108.800 -0.017 0.000 2.598 109 G HA2 -0.161 3.802 3.960 0.004 0.000 0.215 109 G HA3 -0.161 3.802 3.960 0.004 0.000 0.215 109 G C 1.150 176.040 174.900 -0.017 0.000 1.131 109 G CA 0.579 45.666 45.100 -0.021 0.000 0.785 109 G HN 0.367 nan 8.290 nan 0.000 0.539 110 D N -0.054 120.338 120.400 -0.013 0.000 2.340 110 D HA 0.072 4.714 4.640 0.004 0.000 0.220 110 D C 0.624 176.927 176.300 0.005 0.000 1.039 110 D CA 0.198 54.201 54.000 0.005 0.000 0.866 110 D CB 0.843 41.642 40.800 -0.002 0.000 0.913 110 D HN 0.095 nan 8.370 nan 0.000 0.523 111 V N 2.660 122.553 119.914 -0.035 0.000 2.394 111 V HA 0.244 4.367 4.120 0.004 0.000 0.282 111 V C -2.099 173.963 176.094 -0.054 0.000 1.031 111 V CA -1.779 60.496 62.300 -0.043 0.000 0.881 111 V CB 1.578 33.328 31.823 -0.122 0.000 0.982 111 V HN -0.125 nan 8.190 nan 0.000 0.451 112 P HA 0.139 nan 4.420 nan 0.000 0.268 112 P C 0.668 177.947 177.300 -0.034 0.000 1.205 112 P CA -0.034 63.089 63.100 0.038 0.000 0.771 112 P CB 0.807 32.600 31.700 0.156 0.000 0.858 113 A N 2.365 125.114 122.820 -0.119 0.000 1.978 113 A HA -0.203 4.119 4.320 0.004 0.000 0.220 113 A C 1.782 179.266 177.584 -0.167 0.000 1.170 113 A CA 1.466 53.377 52.037 -0.210 0.000 0.636 113 A CB -1.580 17.232 19.000 -0.314 0.000 0.810 113 A HN 0.546 nan 8.150 nan 0.000 0.448 114 F N 0.103 120.041 119.950 -0.020 0.000 2.161 114 F HA -0.165 4.364 4.527 0.004 0.000 0.300 114 F C 2.497 178.293 175.800 -0.007 0.000 1.089 114 F CA 1.748 59.744 58.000 -0.006 0.000 1.282 114 F CB -0.262 38.733 39.000 -0.007 0.000 1.010 114 F HN 0.300 nan 8.300 nan 0.000 0.485 115 E N 0.312 120.615 120.200 0.171 0.000 2.046 115 E HA -0.140 4.212 4.350 0.004 0.000 0.190 115 E C 2.309 178.924 176.600 0.024 0.000 0.982 115 E CA 0.946 57.397 56.400 0.085 0.000 0.800 115 E CB -0.271 29.463 29.700 0.057 0.000 0.756 115 E HN 0.398 nan 8.360 nan 0.000 0.449 116 L N 1.246 122.403 121.223 -0.109 0.000 2.083 116 L HA -0.198 4.144 4.340 0.004 0.000 0.209 116 L C 1.918 178.885 176.870 0.161 0.000 1.083 116 L CA 0.886 55.582 54.840 -0.240 0.000 0.752 116 L CB -0.369 41.239 42.059 -0.751 0.000 0.899 116 L HN 0.067 nan 8.230 nan 0.000 0.433 117 D N 0.241 120.717 120.400 0.126 0.000 2.144 117 D HA -0.110 4.532 4.640 0.004 0.000 0.200 117 D C 2.246 178.685 176.300 0.233 0.000 0.978 117 D CA 1.397 55.523 54.000 0.209 0.000 0.833 117 D CB 0.019 40.890 40.800 0.118 0.000 0.961 117 D HN 0.284 nan 8.370 nan 0.000 0.470 118 A N 0.597 123.525 122.820 0.179 0.000 1.898 118 A HA -0.105 4.217 4.320 0.004 0.000 0.216 118 A C 2.334 180.032 177.584 0.189 0.000 1.181 118 A CA 0.738 52.873 52.037 0.164 0.000 0.620 118 A CB -0.651 18.411 19.000 0.103 0.000 0.819 118 A HN 0.172 nan 8.150 nan 0.000 0.442 119 I N -0.316 120.365 120.570 0.185 0.000 2.163 119 I HA -0.300 3.872 4.170 0.004 0.000 0.243 119 I C 2.542 178.731 176.117 0.120 0.000 1.085 119 I CA 1.996 63.399 61.300 0.173 0.000 1.347 119 I CB -0.233 37.950 38.000 0.305 0.000 1.044 119 I HN 0.390 nan 8.210 nan 0.000 0.408 120 K N 0.155 120.648 120.400 0.153 0.000 2.063 120 K HA -0.287 4.035 4.320 0.004 0.000 0.208 120 K C 2.425 179.169 176.600 0.241 0.000 1.048 120 K CA 1.583 57.934 56.287 0.107 0.000 0.928 120 K CB -0.321 32.406 32.500 0.377 0.000 0.713 120 K HN 0.400 nan 8.250 nan 0.000 0.442 121 H N -0.329 118.856 119.070 0.191 0.000 2.387 121 H HA -0.183 4.376 4.556 0.004 0.000 0.299 121 H C 1.956 177.382 175.328 0.164 0.000 1.099 121 H CA 1.953 58.137 56.048 0.227 0.000 1.315 121 H CB -0.190 29.691 29.762 0.197 0.000 1.380 121 H HN 0.305 nan 8.280 nan 0.000 0.513 122 F N 0.651 120.594 119.950 -0.012 0.000 2.069 122 F HA -0.228 4.301 4.527 0.004 0.000 0.298 122 F C 1.999 177.563 175.800 -0.393 0.000 1.113 122 F CA 1.611 59.423 58.000 -0.314 0.000 1.214 122 F CB -0.788 37.806 39.000 -0.678 0.000 0.978 122 F HN 0.020 nan 8.300 nan 0.000 0.474 123 F N -0.327 119.592 119.950 -0.052 0.000 2.259 123 F HA -0.093 4.437 4.527 0.004 0.000 0.298 123 F C 2.299 178.137 175.800 0.063 0.000 1.088 123 F CA 1.032 59.025 58.000 -0.012 0.000 1.358 123 F CB -1.119 37.988 39.000 0.179 0.000 1.040 123 F HN -0.208 nan 8.300 nan 0.000 0.505 124 V N -0.903 119.062 119.914 0.086 0.000 2.515 124 V HA -0.250 3.872 4.120 0.004 0.000 0.250 124 V C 1.958 177.791 176.094 -0.434 0.000 1.058 124 V CA 1.822 64.023 62.300 -0.166 0.000 1.064 124 V CB -0.568 31.096 31.823 -0.264 0.000 0.675 124 V HN 0.430 nan 8.190 nan 0.000 0.461 125 H N -1.933 117.014 119.070 -0.204 0.000 2.885 125 H HA 0.094 4.653 4.556 0.004 0.000 0.260 125 H C 2.116 177.294 175.328 -0.250 0.000 0.985 125 H CA 0.783 56.680 56.048 -0.253 0.000 1.210 125 H CB 0.132 29.662 29.762 -0.386 0.000 1.466 125 H HN 0.711 nan 8.280 nan 0.000 0.493 126 Y N 1.694 121.687 120.300 -0.512 0.000 2.333 126 Y HA -0.009 4.544 4.550 0.004 0.000 0.290 126 Y C 1.321 177.042 175.900 -0.298 0.000 1.144 126 Y CA 0.814 58.553 58.100 -0.602 0.000 1.228 126 Y CB -0.069 37.615 38.460 -1.292 0.000 0.985 126 Y HN -0.155 nan 8.280 nan 0.000 0.542 127 K N 0.465 120.471 120.400 -0.656 0.000 2.397 127 K HA 0.021 4.343 4.320 0.004 0.000 0.202 127 K C 0.416 176.859 176.600 -0.261 0.000 1.022 127 K CA 0.200 56.170 56.287 -0.529 0.000 1.141 127 K CB 0.181 32.294 32.500 -0.646 0.000 0.857 127 K HN 0.272 nan 8.250 nan 0.000 0.514 128 D N 1.344 121.645 120.400 -0.165 0.000 2.158 128 D HA -0.158 4.485 4.640 0.004 0.000 0.197 128 D C 1.274 177.525 176.300 -0.081 0.000 0.995 128 D CA 1.227 55.180 54.000 -0.078 0.000 0.846 128 D CB 0.195 40.994 40.800 -0.001 0.000 0.941 128 D HN 0.217 nan 8.370 nan 0.000 0.456 129 L N 0.432 121.601 121.223 -0.091 0.000 2.628 129 L HA 0.162 4.505 4.340 0.004 0.000 0.229 129 L C 0.105 176.849 176.870 -0.210 0.000 1.137 129 L CA 0.052 54.839 54.840 -0.087 0.000 0.909 129 L CB 0.196 42.253 42.059 -0.005 0.000 1.137 129 L HN -0.186 nan 8.230 nan 0.000 0.470 130 E N 1.619 121.658 120.200 -0.268 0.000 2.081 130 E HA 0.265 4.618 4.350 0.004 0.000 0.281 130 E C -2.272 174.189 176.600 -0.231 0.000 0.986 130 E CA -2.100 54.074 56.400 -0.377 0.000 0.796 130 E CB 0.951 30.422 29.700 -0.381 0.000 1.085 130 E HN -0.066 nan 8.360 nan 0.000 0.398 131 P HA -0.015 nan 4.420 nan 0.000 0.264 131 P C 0.746 177.990 177.300 -0.095 0.000 1.193 131 P CA 0.676 63.705 63.100 -0.118 0.000 0.763 131 P CB 0.603 32.242 31.700 -0.103 0.000 0.810 132 G N 1.782 110.558 108.800 -0.040 0.000 2.179 132 G HA2 -0.248 3.714 3.960 0.004 0.000 0.260 132 G HA3 -0.248 3.714 3.960 0.004 0.000 0.260 132 G C 0.002 174.882 174.900 -0.034 0.000 0.977 132 G CA -0.045 45.049 45.100 -0.009 0.000 0.641 132 G HN 0.551 nan 8.290 nan 0.000 0.533 133 K N -0.310 120.041 120.400 -0.082 0.000 2.259 133 K HA 0.770 5.092 4.320 0.004 0.000 0.249 133 K C -0.377 176.165 176.600 -0.096 0.000 0.942 133 K CA -0.570 55.578 56.287 -0.231 0.000 0.816 133 K CB 1.856 34.193 32.500 -0.272 0.000 1.155 133 K HN 0.560 nan 8.250 nan 0.000 0.428 134 F N -2.248 117.592 119.950 -0.183 0.000 2.817 134 F HA 0.595 5.124 4.527 0.004 0.000 0.317 134 F C -1.772 173.958 175.800 -0.116 0.000 1.168 134 F CA -1.230 56.675 58.000 -0.158 0.000 0.911 134 F CB 0.757 39.678 39.000 -0.132 0.000 1.337 134 F HN 0.121 nan 8.300 nan 0.000 0.464 135 V N 1.551 121.607 119.914 0.237 0.000 2.686 135 V HA 0.643 4.766 4.120 0.004 0.000 0.306 135 V C -0.636 175.583 176.094 0.209 0.000 1.065 135 V CA -0.793 61.617 62.300 0.183 0.000 0.894 135 V CB 1.937 33.856 31.823 0.160 0.000 1.004 135 V HN 0.845 nan 8.190 nan 0.000 0.424 136 K N 2.147 122.655 120.400 0.181 0.000 2.430 136 K HA 0.819 5.141 4.320 0.004 0.000 0.268 136 K C 0.088 176.679 176.600 -0.015 0.000 1.043 136 K CA -0.529 55.801 56.287 0.071 0.000 0.899 136 K CB 1.963 34.504 32.500 0.069 0.000 1.472 136 K HN 1.045 nan 8.250 nan 0.000 0.451 137 A N -0.007 122.786 122.820 -0.045 0.000 2.560 137 A HA -0.114 4.209 4.320 0.004 0.000 0.299 137 A C -0.233 177.243 177.584 -0.180 0.000 1.484 137 A CA 1.051 53.037 52.037 -0.086 0.000 0.749 137 A CB -1.945 17.015 19.000 -0.068 0.000 1.072 137 A HN 0.650 nan 8.150 nan 0.000 0.426 138 A N -0.321 122.381 122.820 -0.197 0.000 2.271 138 A HA 0.830 5.152 4.320 0.004 0.000 0.317 138 A C 0.074 177.458 177.584 -0.333 0.000 1.245 138 A CA 1.087 52.874 52.037 -0.417 0.000 0.857 138 A CB 0.833 19.687 19.000 -0.244 0.000 1.175 138 A HN 2.211 nan 8.150 nan 0.000 0.512 139 D N 0.907 120.990 120.400 -0.528 0.000 2.653 139 D HA 0.530 5.172 4.640 0.004 0.000 0.258 139 D C -1.332 174.802 176.300 -0.277 0.000 1.252 139 D CA -0.627 53.242 54.000 -0.219 0.000 0.777 139 D CB 0.512 41.273 40.800 -0.066 0.000 1.339 139 D HN 0.727 nan 8.370 nan 0.000 0.422 140 W N 0.486 121.867 121.300 0.136 0.000 2.417 140 W HA 0.564 5.226 4.660 0.003 0.000 0.317 140 W C 0.545 177.113 176.519 0.080 0.000 1.121 140 W CA -0.468 56.971 57.345 0.158 0.000 1.208 140 W CB 1.844 31.409 29.460 0.175 0.000 1.253 140 W HN 0.689 nan 8.180 nan 0.000 0.533 141 V N -0.262 119.845 119.914 0.322 0.000 3.126 141 V HA 0.626 4.748 4.120 0.004 0.000 0.314 141 V C -0.317 175.898 176.094 0.203 0.000 1.138 141 V CA -1.119 61.299 62.300 0.197 0.000 1.034 141 V CB 1.525 33.410 31.823 0.103 0.000 1.075 141 V HN 0.575 nan 8.190 nan 0.000 0.442 142 D N 0.793 121.274 120.400 0.134 0.000 2.411 142 D HA 0.228 4.870 4.640 0.004 0.000 0.251 142 D C 1.137 177.498 176.300 0.101 0.000 1.201 142 D CA -0.272 53.794 54.000 0.110 0.000 0.996 142 D CB 0.839 41.686 40.800 0.077 0.000 1.101 142 D HN 0.722 nan 8.370 nan 0.000 0.504 143 R N -0.103 120.447 120.500 0.083 0.000 2.091 143 R HA -0.171 4.172 4.340 0.004 0.000 0.238 143 R C 1.968 178.310 176.300 0.070 0.000 1.136 143 R CA 1.686 57.833 56.100 0.078 0.000 0.959 143 R CB -0.671 29.664 30.300 0.058 0.000 0.856 143 R HN 0.555 nan 8.270 nan 0.000 0.437 144 A N 0.687 123.542 122.820 0.057 0.000 1.933 144 A HA -0.218 4.104 4.320 0.004 0.000 0.218 144 A C 2.032 179.645 177.584 0.049 0.000 1.175 144 A CA 1.706 53.772 52.037 0.048 0.000 0.628 144 A CB -0.543 18.481 19.000 0.039 0.000 0.814 144 A HN 0.609 nan 8.150 nan 0.000 0.444 145 E N -0.386 119.846 120.200 0.053 0.000 2.072 145 E HA -0.060 4.293 4.350 0.004 0.000 0.191 145 E C 2.188 178.818 176.600 0.050 0.000 0.985 145 E CA 0.821 57.249 56.400 0.046 0.000 0.801 145 E CB -0.225 29.504 29.700 0.048 0.000 0.750 145 E HN 0.554 nan 8.360 nan 0.000 0.452 146 A N 1.233 124.096 122.820 0.071 0.000 1.908 146 A HA -0.246 4.076 4.320 0.004 0.000 0.218 146 A C 1.914 179.540 177.584 0.071 0.000 1.181 146 A CA 1.727 53.810 52.037 0.078 0.000 0.627 146 A CB -0.529 18.540 19.000 0.116 0.000 0.818 146 A HN 0.299 nan 8.150 nan 0.000 0.445 147 E N -0.351 119.897 120.200 0.080 0.000 2.110 147 E HA -0.111 4.241 4.350 0.004 0.000 0.193 147 E C 2.309 178.941 176.600 0.053 0.000 0.988 147 E CA 0.870 57.319 56.400 0.082 0.000 0.804 147 E CB -0.289 29.457 29.700 0.076 0.000 0.745 147 E HN 0.631 nan 8.360 nan 0.000 0.458 148 A N 1.641 124.485 122.820 0.039 0.000 1.933 148 A HA -0.207 4.116 4.320 0.004 0.000 0.218 148 A C 1.990 179.582 177.584 0.013 0.000 1.175 148 A CA 1.216 53.268 52.037 0.025 0.000 0.628 148 A CB -0.229 18.784 19.000 0.022 0.000 0.814 148 A HN 0.071 nan 8.150 nan 0.000 0.444 149 E N -0.113 120.093 120.200 0.009 0.000 2.106 149 E HA -0.097 4.256 4.350 0.004 0.000 0.192 149 E C 2.223 178.806 176.600 -0.028 0.000 0.984 149 E CA 1.231 57.626 56.400 -0.010 0.000 0.806 149 E CB -0.570 29.122 29.700 -0.013 0.000 0.750 149 E HN 0.407 nan 8.360 nan 0.000 0.458 150 V N 1.361 121.258 119.914 -0.029 0.000 2.295 150 V HA -0.267 3.855 4.120 0.004 0.000 0.246 150 V C 2.560 178.632 176.094 -0.036 0.000 1.049 150 V CA 1.882 64.138 62.300 -0.074 0.000 1.024 150 V CB -0.513 31.267 31.823 -0.071 0.000 0.648 150 V HN 0.184 nan 8.190 nan 0.000 0.447 151 Q N 0.885 120.688 119.800 0.005 0.000 2.061 151 Q HA -0.231 4.111 4.340 0.004 0.000 0.204 151 Q C 2.348 178.355 176.000 0.011 0.000 0.984 151 Q CA 2.243 58.056 55.803 0.017 0.000 0.846 151 Q CB -0.434 28.321 28.738 0.027 0.000 0.902 151 Q HN 0.761 nan 8.270 nan 0.000 0.421 152 R N -0.510 119.992 120.500 0.004 0.000 2.120 152 R HA -0.071 4.272 4.340 0.004 0.000 0.234 152 R C 2.167 178.470 176.300 0.006 0.000 1.123 152 R CA 1.673 57.776 56.100 0.005 0.000 0.975 152 R CB -0.767 29.533 30.300 0.000 0.000 0.866 152 R HN 0.316 nan 8.270 nan 0.000 0.446 153 S N 0.644 116.339 115.700 -0.009 0.000 2.406 153 S HA -0.018 4.454 4.470 0.004 0.000 0.228 153 S C 2.068 176.685 174.600 0.027 0.000 1.020 153 S CA 0.757 58.953 58.200 -0.008 0.000 0.965 153 S CB -0.178 62.992 63.200 -0.051 0.000 0.798 153 S HN 0.155 nan 8.310 nan 0.000 0.488 154 V N 2.300 122.223 119.914 0.014 0.000 2.358 154 V HA -0.142 3.980 4.120 0.004 0.000 0.246 154 V C 2.720 178.881 176.094 0.112 0.000 1.047 154 V CA 2.148 64.480 62.300 0.053 0.000 1.035 154 V CB -0.858 30.978 31.823 0.022 0.000 0.658 154 V HN 0.545 nan 8.190 nan 0.000 0.452 155 E N -0.107 120.133 120.200 0.067 0.000 2.077 155 E HA -0.278 4.074 4.350 0.004 0.000 0.193 155 E C 2.377 179.011 176.600 0.056 0.000 0.989 155 E CA 1.409 57.843 56.400 0.057 0.000 0.800 155 E CB -0.190 29.529 29.700 0.032 0.000 0.746 155 E HN 0.351 nan 8.360 nan 0.000 0.452 156 R N 0.519 121.052 120.500 0.055 0.000 2.081 156 R HA -0.157 4.186 4.340 0.004 0.000 0.235 156 R C 1.965 178.295 176.300 0.050 0.000 1.131 156 R CA 1.255 57.377 56.100 0.037 0.000 0.960 156 R CB -0.652 29.664 30.300 0.027 0.000 0.856 156 R HN 0.184 nan 8.270 nan 0.000 0.436 157 F N 1.197 121.127 119.950 -0.034 0.000 2.095 157 F HA -0.167 4.363 4.527 0.004 0.000 0.298 157 F C 1.660 177.448 175.800 -0.020 0.000 1.104 157 F CA 1.869 59.850 58.000 -0.032 0.000 1.232 157 F CB -0.058 38.923 39.000 -0.032 0.000 0.987 157 F HN -0.017 nan 8.300 nan 0.000 0.475 158 K N -0.031 120.428 120.400 0.098 0.000 2.148 158 K HA -0.065 4.257 4.320 0.004 0.000 0.204 158 K C 2.217 178.770 176.600 -0.079 0.000 1.050 158 K CA 0.993 57.285 56.287 0.009 0.000 0.942 158 K CB -0.458 32.097 32.500 0.092 0.000 0.724 158 K HN 0.341 nan 8.250 nan 0.000 0.446 159 A N 1.017 123.802 122.820 -0.059 0.000 2.015 159 A HA -0.054 4.269 4.320 0.004 0.000 0.219 159 A C 2.207 179.727 177.584 -0.107 0.000 1.163 159 A CA 1.642 53.640 52.037 -0.065 0.000 0.646 159 A CB -0.652 18.324 19.000 -0.039 0.000 0.806 159 A HN 0.411 nan 8.150 nan 0.000 0.448 160 G N -0.727 107.968 108.800 -0.176 0.000 2.813 160 G HA2 0.224 4.186 3.960 0.004 0.000 0.209 160 G HA3 0.224 4.186 3.960 0.004 0.000 0.209 160 G C 0.950 175.708 174.900 -0.237 0.000 1.150 160 G CA 1.053 46.032 45.100 -0.203 0.000 0.785 160 G HN 0.664 nan 8.290 nan 0.000 0.535 161 T N 0.000 114.396 114.554 -0.263 0.000 3.816 161 T HA 0.000 4.352 4.350 0.004 0.000 0.228 161 T CA 0.000 61.968 62.100 -0.220 0.000 1.349 161 T CB 0.000 68.730 68.868 -0.230 0.000 0.612 161 T HN 0.000 nan 8.240 nan 0.000 0.658