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 3i22_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.235 121.458 121.223 -0.000 0.000 2.145 3 L HA 0.329 4.669 4.340 -0.000 0.000 0.201 3 L C 1.562 178.432 176.870 -0.000 0.000 1.075 3 L CA 1.537 56.377 54.840 -0.000 0.000 0.773 3 L CB -0.942 41.117 42.059 -0.000 0.000 0.936 3 L HN 0.570 nan 8.230 nan 0.000 0.451 4 N N 0.089 118.789 118.700 -0.000 0.000 1.409 4 N HA -0.354 4.386 4.740 -0.000 0.000 0.113 4 N C 0.156 175.666 175.510 -0.000 0.000 0.398 4 N CA 3.205 56.255 53.050 -0.000 0.000 0.788 4 N CB -0.699 37.788 38.487 -0.000 0.000 0.637 4 N HN 0.739 nan 8.380 nan 0.000 1.398 5 T N 0.336 114.890 114.554 -0.000 0.000 4.578 5 T HA 0.401 4.751 4.350 -0.000 0.000 0.236 5 T C -0.026 174.674 174.700 -0.000 0.000 1.038 5 T CA 0.131 62.231 62.100 -0.000 0.000 1.067 5 T CB -0.349 68.519 68.868 -0.000 0.000 1.390 5 T HN 0.241 nan 8.240 nan 0.000 1.076 6 L N 2.437 123.660 121.223 -0.000 0.000 2.541 6 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 6 L C -0.427 176.443 176.870 -0.000 0.000 0.966 6 L CA -0.361 54.479 54.840 -0.000 0.000 0.871 6 L CB 1.755 43.814 42.059 -0.000 0.000 1.232 6 L HN 0.688 nan 8.230 nan 0.000 0.408 7 S N 4.272 119.971 115.700 -0.000 0.000 2.671 7 S HA 0.827 5.297 4.470 -0.000 0.000 0.299 7 S C -2.587 172.013 174.600 -0.000 0.000 1.116 7 S CA -0.991 57.209 58.200 -0.000 0.000 0.912 7 S CB 1.717 64.917 63.200 -0.000 0.000 1.130 7 S HN 0.514 nan 8.310 nan 0.000 0.501 8 P HA 0.518 nan 4.420 nan 0.000 0.278 8 P C -0.026 177.274 177.300 -0.000 0.000 1.266 8 P CA -0.476 62.624 63.100 -0.000 0.000 0.807 8 P CB 0.319 32.019 31.700 -0.000 0.000 1.094 9 A N 0.343 123.163 122.820 -0.000 0.000 2.504 9 A HA -0.018 4.302 4.320 -0.000 0.000 0.242 9 A C 0.469 178.053 177.584 -0.000 0.000 1.100 9 A CA 0.042 52.079 52.037 -0.000 0.000 0.786 9 A CB -0.483 18.517 19.000 -0.000 0.000 1.050 9 A HN 0.690 nan 8.150 nan 0.000 0.512 10 E N -0.343 119.857 120.200 -0.000 0.000 2.283 10 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 10 E C 1.104 177.704 176.600 -0.000 0.000 1.027 10 E CA 0.467 56.867 56.400 -0.000 0.000 0.843 10 E CB 0.390 30.090 29.700 0.000 0.000 1.062 10 E HN 1.388 nan 8.360 nan 0.000 0.401 11 G N 3.126 111.926 108.800 -0.000 0.000 2.244 11 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.274 11 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.274 11 G C 0.825 175.725 174.900 -0.000 0.000 1.002 11 G CA 1.077 46.176 45.100 -0.000 0.000 0.740 11 G HN 0.646 nan 8.290 nan 0.000 0.516 12 S N -1.613 114.087 115.700 -0.000 0.000 2.489 12 S HA 0.257 4.727 4.470 -0.000 0.000 0.228 12 S C 1.006 175.605 174.600 -0.000 0.000 0.995 12 S CA 0.895 59.095 58.200 -0.000 0.000 0.934 12 S CB 0.509 63.708 63.200 -0.000 0.000 0.771 12 S HN 0.383 nan 8.310 nan 0.000 0.522 13 K N 0.989 121.389 120.400 -0.000 0.000 2.208 13 K HA 0.528 4.848 4.320 -0.000 0.000 0.247 13 K C -0.332 176.268 176.600 -0.001 0.000 0.953 13 K CA -0.579 55.707 56.287 -0.001 0.000 0.837 13 K CB 1.235 33.734 32.500 -0.001 0.000 1.131 13 K HN -0.085 nan 8.250 nan 0.000 0.431 14 K N 0.884 121.283 120.400 -0.001 0.000 3.012 14 K HA 0.295 4.615 4.320 -0.000 0.000 0.207 14 K C -0.270 176.329 176.600 -0.001 0.000 1.130 14 K CA -0.103 56.184 56.287 -0.001 0.000 1.021 14 K CB 0.623 33.123 32.500 -0.001 0.000 0.736 14 K HN 0.865 nan 8.250 nan 0.000 0.448 15 A N 0.148 122.967 122.820 -0.001 0.000 6.343 15 A HA -0.124 4.196 4.320 -0.000 0.000 0.266 15 A C 0.350 177.933 177.584 -0.001 0.000 2.062 15 A CA 0.720 52.757 52.037 -0.001 0.000 0.719 15 A CB -1.315 17.684 19.000 -0.001 0.000 1.093 15 A HN 0.470 nan 8.150 nan 0.000 0.380 16 G N -0.762 108.037 108.800 -0.002 0.000 2.666 16 G HA2 0.662 4.622 3.960 -0.000 0.000 0.303 16 G HA3 0.662 4.622 3.960 -0.000 0.000 0.303 16 G C -0.295 174.604 174.900 -0.002 0.000 1.412 16 G CA 0.022 45.121 45.100 -0.002 0.000 0.979 16 G HN 1.405 nan 8.290 nan 0.000 0.507 17 K N 2.906 123.305 120.400 -0.003 0.000 2.440 17 K HA 0.025 4.345 4.320 -0.000 0.000 0.275 17 K C 0.675 177.272 176.600 -0.004 0.000 1.082 17 K CA -0.103 56.182 56.287 -0.004 0.000 1.135 17 K CB 1.075 33.573 32.500 -0.004 0.000 0.864 17 K HN 0.370 nan 8.250 nan 0.000 0.479 18 R N 1.907 122.405 120.500 -0.004 0.000 2.056 18 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 18 R C 0.523 176.820 176.300 -0.005 0.000 1.149 18 R CA 0.482 56.580 56.100 -0.004 0.000 0.937 18 R CB -1.042 29.256 30.300 -0.003 0.000 0.835 18 R HN 0.811 nan 8.270 nan 0.000 0.430 19 L N -0.705 120.515 121.223 -0.006 0.000 1.216 19 L HA -0.174 4.166 4.340 -0.000 0.000 0.393 19 L C -0.026 176.839 176.870 -0.009 0.000 1.003 19 L CA 1.014 55.849 54.840 -0.009 0.000 1.226 19 L CB -0.417 41.637 42.059 -0.009 0.000 0.676 19 L HN 0.719 nan 8.230 nan 0.000 0.362 20 G N 3.911 112.705 108.800 -0.011 0.000 2.401 20 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.283 20 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.283 20 G C -0.068 174.828 174.900 -0.007 0.000 1.117 20 G CA 0.490 45.584 45.100 -0.011 0.000 1.051 20 G HN 1.852 nan 8.290 nan 0.000 0.510 21 R N -0.964 119.533 120.500 -0.005 0.000 3.072 21 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 21 R C 0.336 176.635 176.300 -0.002 0.000 1.210 21 R CA -0.083 56.015 56.100 -0.003 0.000 1.121 21 R CB 0.684 30.983 30.300 -0.003 0.000 1.286 21 R HN 2.054 nan 8.270 nan 0.000 0.393 22 G N 1.694 110.494 108.800 -0.000 0.000 2.661 22 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.685 22 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.685 22 G C -0.237 174.664 174.900 0.001 0.000 1.298 22 G CA -0.208 44.892 45.100 0.001 0.000 0.855 22 G HN 0.385 nan 8.290 nan 0.000 0.560 23 I N 0.851 121.423 120.570 0.003 0.000 2.947 23 I HA 0.268 4.438 4.170 -0.000 0.000 0.263 23 I C 2.862 178.981 176.117 0.003 0.000 1.130 23 I CA 1.826 63.128 61.300 0.004 0.000 1.448 23 I CB -0.432 37.571 38.000 0.006 0.000 1.222 23 I HN 0.821 nan 8.210 nan 0.000 0.453 24 G N 0.103 108.904 108.800 0.003 0.000 2.484 24 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 24 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 24 G C 1.690 176.590 174.900 0.001 0.000 1.130 24 G CA 0.955 46.056 45.100 0.002 0.000 0.784 24 G HN 0.467 nan 8.290 nan 0.000 0.543 25 S N -0.125 115.575 115.700 0.000 0.000 2.465 25 S HA 0.180 4.650 4.470 -0.000 0.000 0.241 25 S C 2.020 176.619 174.600 -0.002 0.000 1.000 25 S CA 1.137 59.337 58.200 -0.001 0.000 0.964 25 S CB -0.464 62.734 63.200 -0.002 0.000 0.763 25 S HN 1.542 nan 8.310 nan 0.000 0.512 26 G N 0.460 109.259 108.800 -0.001 0.000 2.143 26 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 26 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 26 G C 0.349 175.247 174.900 -0.004 0.000 0.991 26 G CA 0.508 45.608 45.100 -0.001 0.000 0.689 26 G HN 0.620 nan 8.290 nan 0.000 0.522 27 L N -1.290 119.929 121.223 -0.007 0.000 3.857 27 L HA 0.327 4.667 4.340 -0.000 0.000 0.369 27 L C 1.793 178.654 176.870 -0.016 0.000 1.105 27 L CA 0.045 54.877 54.840 -0.012 0.000 1.360 27 L CB -0.202 41.850 42.059 -0.011 0.000 1.813 27 L HN 0.353 nan 8.230 nan 0.000 0.630 28 G N 1.064 109.858 108.800 -0.011 0.000 2.771 28 G HA2 0.096 4.056 3.960 -0.000 0.000 0.242 28 G HA3 0.096 4.056 3.960 -0.000 0.000 0.242 28 G C 0.089 174.980 174.900 -0.015 0.000 1.233 28 G CA 0.289 45.383 45.100 -0.010 0.000 0.858 28 G HN 0.318 nan 8.290 nan 0.000 0.591 29 K N -0.287 120.104 120.400 -0.014 0.000 6.012 29 K HA -0.187 4.133 4.320 -0.000 0.000 0.567 29 K C 0.047 176.618 176.600 -0.048 0.000 1.451 29 K CA 1.006 57.282 56.287 -0.019 0.000 1.465 29 K CB -1.718 30.780 32.500 -0.003 0.000 1.828 29 K HN 2.580 nan 8.250 nan 0.000 0.335 30 T N -0.261 114.260 114.554 -0.054 0.000 0.600 30 T HA -0.104 4.246 4.350 -0.000 0.000 0.767 30 T C 0.399 175.061 174.700 -0.062 0.000 0.991 30 T CA 0.445 62.498 62.100 -0.079 0.000 4.044 30 T CB -1.226 67.546 68.868 -0.161 0.000 2.284 30 T HN 1.360 nan 8.240 nan 0.000 0.395 31 G N 2.643 111.416 108.800 -0.045 0.000 2.916 31 G HA2 0.576 4.536 3.960 -0.000 0.000 0.280 31 G HA3 0.576 4.536 3.960 -0.000 0.000 0.280 31 G C 1.362 176.240 174.900 -0.036 0.000 0.758 31 G CA 0.097 45.177 45.100 -0.033 0.000 1.993 31 G HN 2.484 nan 8.290 nan 0.000 0.564 32 G N 1.352 110.127 108.800 -0.043 0.000 2.393 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.299 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.299 32 G C 0.929 175.802 174.900 -0.044 0.000 0.990 32 G CA 0.464 45.540 45.100 -0.040 0.000 1.118 32 G HN 0.712 nan 8.290 nan 0.000 0.513 33 R N -0.800 119.658 120.500 -0.069 0.000 2.435 33 R HA 0.414 4.754 4.340 -0.000 0.000 0.221 33 R C 1.767 178.015 176.300 -0.087 0.000 0.885 33 R CA 0.648 56.710 56.100 -0.063 0.000 1.018 33 R CB 0.543 30.808 30.300 -0.057 0.000 1.259 33 R HN 1.441 nan 8.270 nan 0.000 0.597 34 G N 0.881 109.580 108.800 -0.168 0.000 2.512 34 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 34 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 34 G C -0.923 173.703 174.900 -0.456 0.000 1.246 34 G CA -0.190 44.756 45.100 -0.258 0.000 0.919 34 G HN 0.425 nan 8.290 nan 0.000 0.577 35 H N 0.419 119.492 119.070 0.006 0.000 2.731 35 H HA 0.738 5.294 4.556 -0.000 0.000 0.368 35 H C 0.739 176.071 175.328 0.007 0.000 1.168 35 H CA -0.094 55.958 56.048 0.006 0.000 1.181 35 H CB 1.606 31.371 29.762 0.005 0.000 1.743 35 H HN 0.964 nan 8.280 nan 0.000 0.547 36 K N 0.176 120.653 120.400 0.128 0.000 2.140 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.322 36 K C 0.623 177.254 176.600 0.051 0.000 1.645 36 K CA 1.370 57.702 56.287 0.075 0.000 0.779 36 K CB -0.933 31.610 32.500 0.071 0.000 0.959 36 K HN 1.200 nan 8.250 nan 0.000 0.857 37 G N -0.272 108.553 108.800 0.043 0.000 2.828 37 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.463 37 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.463 37 G C 0.104 175.022 174.900 0.030 0.000 1.394 37 G CA 0.778 45.900 45.100 0.036 0.000 0.862 37 G HN 0.712 nan 8.290 nan 0.000 0.540 38 Q N -0.658 119.162 119.800 0.032 0.000 2.376 38 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 38 Q C 1.535 177.551 176.000 0.027 0.000 0.921 38 Q CA 0.724 56.545 55.803 0.031 0.000 0.911 38 Q CB -0.088 28.674 28.738 0.040 0.000 1.032 38 Q HN 0.478 nan 8.270 nan 0.000 0.510 39 K N 0.954 121.369 120.400 0.026 0.000 3.165 39 K HA 0.056 4.376 4.320 -0.000 0.000 0.270 39 K C 0.257 176.862 176.600 0.009 0.000 1.111 39 K CA 0.315 56.614 56.287 0.020 0.000 1.216 39 K CB 0.440 32.953 32.500 0.021 0.000 1.229 39 K HN 0.241 nan 8.250 nan 0.000 0.435 40 S N -0.899 114.806 115.700 0.007 0.000 4.640 40 S HA 0.126 4.596 4.470 -0.000 0.000 0.157 40 S C -0.270 174.331 174.600 0.001 0.000 0.963 40 S CA -0.723 57.476 58.200 -0.002 0.000 1.235 40 S CB 0.293 63.489 63.200 -0.006 0.000 1.848 40 S HN 0.199 nan 8.310 nan 0.000 0.751 41 R N 2.479 122.982 120.500 0.004 0.000 3.790 41 R HA -0.077 4.263 4.340 -0.000 0.000 0.108 41 R C 0.082 176.383 176.300 0.003 0.000 0.589 41 R CA 0.593 56.696 56.100 0.005 0.000 0.746 41 R CB -1.606 28.699 30.300 0.009 0.000 1.151 41 R HN 0.685 nan 8.270 nan 0.000 0.227 42 S N 1.778 117.479 115.700 0.001 0.000 2.811 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.325 42 S C 0.908 175.509 174.600 0.001 0.000 1.224 42 S CA 1.059 59.259 58.200 0.000 0.000 1.125 42 S CB -0.319 62.881 63.200 -0.000 0.000 0.867 42 S HN 1.119 nan 8.310 nan 0.000 0.512 43 G N 3.784 112.585 108.800 0.001 0.000 2.540 43 G HA2 0.076 4.036 3.960 -0.000 0.000 0.260 43 G HA3 0.076 4.036 3.960 -0.000 0.000 0.260 43 G C 0.097 175.000 174.900 0.005 0.000 0.993 43 G CA -0.181 44.920 45.100 0.002 0.000 1.327 43 G HN 1.350 nan 8.290 nan 0.000 0.485 44 G N -0.224 108.580 108.800 0.008 0.000 2.733 44 G HA2 1.011 4.971 3.960 -0.000 0.000 0.289 44 G HA3 1.011 4.971 3.960 -0.000 0.000 0.289 44 G C 0.019 174.931 174.900 0.020 0.000 1.473 44 G CA 0.483 45.591 45.100 0.013 0.000 1.123 44 G HN 2.235 nan 8.290 nan 0.000 0.544 45 G N 0.021 108.838 108.800 0.028 0.000 2.322 45 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 45 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 45 G C -0.168 174.764 174.900 0.054 0.000 1.687 45 G CA 0.175 45.302 45.100 0.044 0.000 0.944 45 G HN 1.837 nan 8.290 nan 0.000 0.718 46 V N -0.090 119.883 119.914 0.098 0.000 3.766 46 V HA 0.815 4.935 4.120 -0.000 0.000 0.286 46 V C 0.779 176.931 176.094 0.097 0.000 1.055 46 V CA 0.118 62.495 62.300 0.128 0.000 1.060 46 V CB 0.350 32.387 31.823 0.357 0.000 1.210 46 V HN 1.326 nan 8.190 nan 0.000 0.457 47 R N 0.341 120.901 120.500 0.101 0.000 2.596 47 R HA 0.570 4.910 4.340 -0.000 0.000 0.267 47 R C -0.077 176.287 176.300 0.106 0.000 1.026 47 R CA -0.921 55.223 56.100 0.074 0.000 1.087 47 R CB 0.042 30.364 30.300 0.036 0.000 1.132 47 R HN 0.813 nan 8.270 nan 0.000 0.531 48 R N 0.794 121.330 120.500 0.060 0.000 2.586 48 R HA 0.329 4.669 4.340 -0.000 0.000 0.346 48 R C 0.238 176.573 176.300 0.058 0.000 1.044 48 R CA 0.469 56.597 56.100 0.047 0.000 1.004 48 R CB -0.624 29.681 30.300 0.008 0.000 0.968 48 R HN 1.018 nan 8.270 nan 0.000 0.438 49 G N 2.017 110.891 108.800 0.123 0.000 2.370 49 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.174 49 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.174 49 G C -0.361 174.752 174.900 0.354 0.000 1.002 49 G CA -0.644 44.576 45.100 0.200 0.000 0.730 49 G HN 0.558 nan 8.290 nan 0.000 0.497 50 F N 1.610 121.626 119.950 0.110 0.000 2.399 50 F HA 0.660 5.187 4.527 -0.000 0.000 0.334 50 F C 0.643 176.477 175.800 0.057 0.000 1.097 50 F CA -0.588 57.463 58.000 0.084 0.000 1.076 50 F CB 1.219 40.252 39.000 0.056 0.000 1.162 50 F HN 0.030 nan 8.300 nan 0.000 0.495 51 E N 3.478 123.143 120.200 -0.891 0.000 3.306 51 E HA 0.259 4.609 4.350 -0.000 0.000 0.197 51 E C 0.634 176.757 176.600 -0.795 0.000 0.980 51 E CA 0.269 56.285 56.400 -0.640 0.000 1.259 51 E CB 1.043 30.578 29.700 -0.275 0.000 1.112 51 E HN 1.038 nan 8.360 nan 0.000 0.458 52 G N 0.081 107.984 108.800 -1.495 0.000 2.213 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 52 G C 0.941 175.711 174.900 -0.217 0.000 0.991 52 G CA -0.133 44.574 45.100 -0.655 0.000 0.629 52 G HN 0.839 nan 8.290 nan 0.000 0.517 53 G N -0.787 107.877 108.800 -0.227 0.000 2.481 53 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.200 53 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.200 53 G C 0.299 175.243 174.900 0.074 0.000 1.012 53 G CA 0.950 46.210 45.100 0.266 0.000 0.676 53 G HN 1.398 nan 8.290 nan 0.000 0.488 54 Q N 1.082 120.847 119.800 -0.058 0.000 2.308 54 Q HA 0.287 4.627 4.340 -0.000 0.000 0.313 54 Q C 0.806 176.767 176.000 -0.065 0.000 1.075 54 Q CA -0.156 55.609 55.803 -0.064 0.000 0.995 54 Q CB 0.164 28.844 28.738 -0.096 0.000 1.107 54 Q HN 0.430 nan 8.270 nan 0.000 0.380 55 M N 8.041 127.607 119.600 -0.056 0.000 2.694 55 M HA -0.037 4.443 4.480 -0.000 0.000 0.421 55 M C -2.243 173.962 176.300 -0.158 0.000 1.751 55 M CA -0.560 54.685 55.300 -0.092 0.000 1.081 55 M CB 0.113 32.664 32.600 -0.081 0.000 2.117 55 M HN 0.397 nan 8.290 nan 0.000 0.489 56 P HA -0.130 nan 4.420 nan 0.000 0.269 56 P C 0.771 177.864 177.300 -0.344 0.000 1.205 56 P CA -0.101 62.807 63.100 -0.319 0.000 0.780 56 P CB 0.412 31.725 31.700 -0.645 0.000 0.858 57 L N 3.434 124.574 121.223 -0.138 0.000 1.990 57 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 57 L C 2.359 179.200 176.870 -0.050 0.000 1.072 57 L CA 1.973 56.790 54.840 -0.039 0.000 0.755 57 L CB -1.630 40.470 42.059 0.069 0.000 0.889 57 L HN 0.521 nan 8.230 nan 0.000 0.432 58 Y N -1.659 118.638 120.300 -0.004 0.000 2.256 58 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 58 Y C 2.426 178.318 175.900 -0.013 0.000 1.155 58 Y CA 1.175 59.267 58.100 -0.013 0.000 1.203 58 Y CB -0.922 37.530 38.460 -0.013 0.000 0.980 58 Y HN 0.069 nan 8.280 nan 0.000 0.530 59 R N 0.625 120.786 120.500 -0.565 0.000 2.161 59 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 59 R C 2.214 178.413 176.300 -0.168 0.000 1.055 59 R CA 0.872 56.773 56.100 -0.332 0.000 0.996 59 R CB -0.101 29.948 30.300 -0.418 0.000 0.901 59 R HN 0.475 nan 8.270 nan 0.000 0.456 60 R N 0.025 120.433 120.500 -0.153 0.000 2.075 60 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 60 R C 0.224 176.498 176.300 -0.042 0.000 1.126 60 R CA 0.690 56.742 56.100 -0.080 0.000 0.963 60 R CB -0.227 30.035 30.300 -0.062 0.000 0.858 60 R HN -0.050 nan 8.270 nan 0.000 0.435 61 L N 2.359 123.565 121.223 -0.029 0.000 2.334 61 L HA 0.271 4.611 4.340 -0.000 0.000 0.277 61 L C -1.661 175.203 176.870 -0.011 0.000 1.075 61 L CA -2.310 52.529 54.840 -0.002 0.000 0.804 61 L CB 0.584 42.655 42.059 0.020 0.000 1.174 61 L HN -0.005 nan 8.230 nan 0.000 0.438 62 P HA 0.248 nan 4.420 nan 0.000 0.307 62 P C -1.531 175.726 177.300 -0.073 0.000 1.306 62 P CA -0.610 62.481 63.100 -0.015 0.000 0.742 62 P CB 0.543 32.253 31.700 0.018 0.000 1.349 63 K N -0.279 120.068 120.400 -0.089 0.000 2.579 63 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 63 K C -0.182 176.333 176.600 -0.141 0.000 0.952 63 K CA -0.617 55.535 56.287 -0.225 0.000 0.857 63 K CB 0.627 33.034 32.500 -0.155 0.000 1.123 63 K HN 0.253 nan 8.250 nan 0.000 0.433 64 F N 0.511 120.489 119.950 0.047 0.000 2.697 64 F HA 0.289 4.816 4.527 0.000 0.000 0.297 64 F C 0.716 176.564 175.800 0.080 0.000 1.203 64 F CA -1.167 56.862 58.000 0.050 0.000 1.421 64 F CB -0.786 38.240 39.000 0.043 0.000 1.033 64 F HN 0.636 nan 8.300 nan 0.000 0.512 65 G N 0.979 109.820 108.800 0.067 0.000 2.460 65 G HA2 0.215 4.175 3.960 -0.000 0.000 0.230 65 G HA3 0.215 4.175 3.960 -0.000 0.000 0.230 65 G C -1.147 173.944 174.900 0.319 0.000 1.248 65 G CA 0.452 45.630 45.100 0.131 0.000 0.863 65 G HN 0.535 nan 8.290 nan 0.000 0.549 66 F N -0.210 119.797 119.950 0.095 0.000 3.093 66 F HA 0.473 5.000 4.527 -0.000 0.000 0.335 66 F C -0.555 175.283 175.800 0.063 0.000 1.096 66 F CA -0.179 57.864 58.000 0.071 0.000 0.861 66 F CB 0.718 39.763 39.000 0.075 0.000 1.485 66 F HN 1.020 nan 8.300 nan 0.000 0.448 67 T N -0.434 113.413 114.554 -1.179 0.000 2.909 67 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 67 T C 0.082 174.190 174.700 -0.986 0.000 1.073 67 T CA 0.037 61.669 62.100 -0.780 0.000 0.999 67 T CB 1.624 70.237 68.868 -0.426 0.000 1.098 67 T HN 0.578 nan 8.240 nan 0.000 0.477 68 S N 1.224 116.670 115.700 -0.423 0.000 2.344 68 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 68 S C 1.315 175.796 174.600 -0.199 0.000 1.033 68 S CA 0.734 58.792 58.200 -0.237 0.000 1.017 68 S CB -0.575 62.558 63.200 -0.111 0.000 0.941 68 S HN 0.851 nan 8.310 nan 0.000 0.430 69 R N 0.447 120.851 120.500 -0.159 0.000 3.951 69 R HA -0.122 4.218 4.340 -0.000 0.000 0.352 69 R C 0.158 176.433 176.300 -0.041 0.000 1.178 69 R CA 1.119 57.165 56.100 -0.090 0.000 0.949 69 R CB -1.650 28.598 30.300 -0.086 0.000 1.452 69 R HN 0.572 nan 8.270 nan 0.000 0.540 70 K N -1.636 118.737 120.400 -0.046 0.000 2.817 70 K HA 0.351 4.671 4.320 -0.000 0.000 0.183 70 K C 0.310 176.888 176.600 -0.038 0.000 1.145 70 K CA 0.714 56.979 56.287 -0.037 0.000 1.114 70 K CB 0.558 33.015 32.500 -0.072 0.000 0.767 70 K HN 0.148 nan 8.250 nan 0.000 0.453 71 A N -0.625 122.181 122.820 -0.023 0.000 2.425 71 A HA 0.366 4.686 4.320 -0.000 0.000 0.201 71 A C 1.538 179.124 177.584 0.004 0.000 1.431 71 A CA 0.571 52.602 52.037 -0.011 0.000 1.066 71 A CB 0.312 19.297 19.000 -0.025 0.000 1.318 71 A HN 0.203 nan 8.150 nan 0.000 0.534 72 A N 0.621 123.441 122.820 -0.001 0.000 2.121 72 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 72 A C 1.744 179.343 177.584 0.024 0.000 1.154 72 A CA 1.500 53.539 52.037 0.004 0.000 0.679 72 A CB -0.731 18.264 19.000 -0.008 0.000 0.795 72 A HN 1.036 nan 8.150 nan 0.000 0.458 73 I N -5.804 114.795 120.570 0.048 0.000 4.323 73 I HA 0.216 4.386 4.170 -0.000 0.000 0.328 73 I C -0.047 176.140 176.117 0.117 0.000 1.310 73 I CA 0.019 61.365 61.300 0.076 0.000 1.186 73 I CB 0.312 38.373 38.000 0.102 0.000 1.130 73 I HN -0.116 nan 8.210 nan 0.000 0.411 74 T N 3.377 118.000 114.554 0.114 0.000 2.728 74 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 74 T C 0.273 175.017 174.700 0.074 0.000 0.940 74 T CA -0.198 61.979 62.100 0.130 0.000 1.013 74 T CB 1.300 70.211 68.868 0.072 0.000 0.912 74 T HN 0.423 nan 8.240 nan 0.000 0.484 75 A N 3.527 126.392 122.820 0.075 0.000 2.326 75 A HA 0.813 5.133 4.320 -0.000 0.000 0.303 75 A C -0.095 177.514 177.584 0.041 0.000 1.164 75 A CA -0.884 51.180 52.037 0.045 0.000 0.929 75 A CB 0.754 19.776 19.000 0.036 0.000 1.363 75 A HN 0.852 nan 8.150 nan 0.000 0.498 76 E N 0.105 120.321 120.200 0.028 0.000 2.265 76 E HA 0.571 4.921 4.350 -0.000 0.000 0.262 76 E C -1.423 175.188 176.600 0.019 0.000 0.889 76 E CA -0.500 55.914 56.400 0.024 0.000 0.789 76 E CB 0.930 30.640 29.700 0.017 0.000 1.221 76 E HN 0.494 nan 8.360 nan 0.000 0.414 77 I N 2.458 123.039 120.570 0.019 0.000 2.764 77 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 77 I C 0.680 176.803 176.117 0.012 0.000 1.045 77 I CA -0.797 60.512 61.300 0.014 0.000 1.340 77 I CB 0.885 38.894 38.000 0.014 0.000 1.436 77 I HN 0.459 nan 8.210 nan 0.000 0.567 78 R N 2.674 123.179 120.500 0.009 0.000 2.854 78 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 78 R C 0.124 176.428 176.300 0.006 0.000 0.996 78 R CA -0.950 55.155 56.100 0.007 0.000 0.961 78 R CB 1.721 32.025 30.300 0.006 0.000 1.182 78 R HN 0.563 nan 8.270 nan 0.000 0.479 79 L N 1.587 122.814 121.223 0.006 0.000 2.711 79 L HA -0.039 4.301 4.340 -0.000 0.000 0.242 79 L C 0.996 177.868 176.870 0.004 0.000 1.153 79 L CA 0.749 55.592 54.840 0.005 0.000 0.898 79 L CB 0.039 42.100 42.059 0.004 0.000 1.044 79 L HN 0.662 nan 8.230 nan 0.000 0.437 80 S N -3.795 111.907 115.700 0.004 0.000 2.568 80 S HA 0.142 4.612 4.470 -0.000 0.000 0.232 80 S C 0.390 174.992 174.600 0.003 0.000 0.975 80 S CA -0.602 57.600 58.200 0.003 0.000 0.949 80 S CB 0.172 63.374 63.200 0.003 0.000 0.829 80 S HN 0.277 nan 8.310 nan 0.000 0.479 81 D N 1.525 121.927 120.400 0.004 0.000 3.180 81 D HA 0.424 5.064 4.640 -0.000 0.000 0.226 81 D C 1.553 177.854 176.300 0.003 0.000 1.252 81 D CA 0.246 54.248 54.000 0.003 0.000 1.287 81 D CB -0.813 39.989 40.800 0.004 0.000 0.919 81 D HN 0.169 nan 8.370 nan 0.000 0.186 82 L N 0.853 122.078 121.223 0.003 0.000 3.504 82 L HA -0.400 3.940 4.340 -0.000 0.000 0.054 82 L C 2.215 179.086 176.870 0.002 0.000 4.310 82 L CA 2.840 57.682 54.840 0.003 0.000 0.731 82 L CB -2.226 39.835 42.059 0.004 0.000 3.468 82 L HN 0.272 nan 8.230 nan 0.000 0.685 83 A N -0.133 122.688 122.820 0.002 0.000 1.896 83 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 83 A C 1.517 179.101 177.584 0.001 0.000 1.206 83 A CA 2.163 54.200 52.037 0.001 0.000 0.647 83 A CB -0.636 18.365 19.000 0.001 0.000 0.828 83 A HN 0.510 nan 8.150 nan 0.000 0.455 84 K N -0.180 120.221 120.400 0.001 0.000 2.351 84 K HA 0.282 4.602 4.320 -0.000 0.000 0.287 84 K C -0.542 176.059 176.600 0.000 0.000 1.068 84 K CA 0.632 56.919 56.287 0.001 0.000 0.998 84 K CB 0.207 32.707 32.500 0.001 0.000 0.968 84 K HN 0.316 nan 8.250 nan 0.000 0.464 85 V N 4.634 124.548 119.914 -0.000 0.000 5.949 85 V HA -0.036 4.084 4.120 -0.000 0.000 0.943 85 V C -0.229 175.864 176.094 -0.002 0.000 2.619 85 V CA -0.019 62.281 62.300 -0.001 0.000 4.852 85 V CB -0.461 31.361 31.823 -0.001 0.000 0.290 85 V HN 1.051 nan 8.190 nan 0.000 0.671 86 E N 0.317 120.517 120.200 -0.001 0.000 4.540 86 E HA -0.266 4.084 4.350 -0.000 0.000 0.175 86 E C 1.131 177.731 176.600 -0.001 0.000 1.236 86 E CA 2.482 58.881 56.400 -0.002 0.000 2.396 86 E CB -1.521 28.178 29.700 -0.002 0.000 1.797 86 E HN 1.473 nan 8.360 nan 0.000 0.437 87 G N -0.423 108.376 108.800 -0.002 0.000 3.979 87 G HA2 0.135 4.095 3.960 -0.000 0.000 0.113 87 G HA3 0.135 4.095 3.960 -0.000 0.000 0.113 87 G C 0.419 175.318 174.900 -0.002 0.000 1.904 87 G CA 0.510 45.609 45.100 -0.001 0.000 0.982 87 G HN 0.766 nan 8.290 nan 0.000 0.300 88 G N 1.196 109.995 108.800 -0.002 0.000 2.239 88 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 88 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 88 G C 0.652 175.550 174.900 -0.003 0.000 1.071 88 G CA 1.350 46.449 45.100 -0.002 0.000 1.198 88 G HN 1.823 nan 8.290 nan 0.000 0.410 89 V N 1.758 121.670 119.914 -0.002 0.000 3.697 89 V HA -0.258 3.862 4.120 -0.000 0.000 0.527 89 V C 0.710 176.803 176.094 -0.003 0.000 0.682 89 V CA 1.112 63.410 62.300 -0.002 0.000 2.086 89 V CB 0.033 31.854 31.823 -0.003 0.000 2.493 89 V HN 0.977 nan 8.190 nan 0.000 0.516 90 V N 6.715 126.628 119.914 -0.002 0.000 2.224 90 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 90 V C 0.771 176.862 176.094 -0.004 0.000 1.518 90 V CA 0.546 62.845 62.300 -0.002 0.000 1.533 90 V CB 0.205 32.028 31.823 0.000 0.000 1.460 90 V HN 0.937 nan 8.190 nan 0.000 0.515 91 D N 0.875 121.271 120.400 -0.007 0.000 2.383 91 D HA -0.025 4.615 4.640 -0.000 0.000 0.233 91 D C 1.449 177.741 176.300 -0.015 0.000 1.233 91 D CA 0.138 54.131 54.000 -0.011 0.000 0.881 91 D CB 0.993 41.786 40.800 -0.013 0.000 1.212 91 D HN 0.238 nan 8.370 nan 0.000 0.467 92 L N 1.444 122.655 121.223 -0.021 0.000 1.987 92 L HA -0.322 4.018 4.340 -0.000 0.000 0.230 92 L C 1.929 178.780 176.870 -0.031 0.000 1.089 92 L CA 1.754 56.575 54.840 -0.032 0.000 0.802 92 L CB -1.369 40.660 42.059 -0.049 0.000 0.905 92 L HN 0.529 nan 8.230 nan 0.000 0.441 93 N N -1.272 117.408 118.700 -0.033 0.000 1.896 93 N HA -0.023 4.717 4.740 -0.000 0.000 0.244 93 N C 1.087 176.586 175.510 -0.018 0.000 1.164 93 N CA 0.933 53.967 53.050 -0.027 0.000 0.981 93 N CB -0.815 37.653 38.487 -0.030 0.000 1.319 93 N HN 0.256 nan 8.380 nan 0.000 0.437 94 T N 0.183 114.727 114.554 -0.016 0.000 12.724 94 T HA -0.231 4.119 4.350 -0.000 0.000 0.418 94 T C 1.389 176.084 174.700 -0.009 0.000 1.446 94 T CA 2.304 64.397 62.100 -0.011 0.000 2.382 94 T CB -1.670 67.192 68.868 -0.010 0.000 2.829 94 T HN 0.426 nan 8.240 nan 0.000 0.744 95 L N 1.245 122.463 121.223 -0.008 0.000 2.051 95 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 95 L C 2.557 179.424 176.870 -0.005 0.000 1.076 95 L CA 2.339 57.176 54.840 -0.005 0.000 0.758 95 L CB -0.730 41.328 42.059 -0.003 0.000 0.890 95 L HN 0.435 nan 8.230 nan 0.000 0.433 96 K N 0.696 121.092 120.400 -0.008 0.000 1.978 96 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 96 K C 2.159 178.755 176.600 -0.007 0.000 1.049 96 K CA 1.589 57.871 56.287 -0.008 0.000 0.939 96 K CB -0.468 32.026 32.500 -0.011 0.000 0.721 96 K HN 0.288 nan 8.250 nan 0.000 0.441 97 A N 0.934 123.749 122.820 -0.008 0.000 2.225 97 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 97 A C 1.389 178.969 177.584 -0.006 0.000 1.164 97 A CA 1.372 53.404 52.037 -0.007 0.000 0.710 97 A CB -0.350 18.645 19.000 -0.008 0.000 0.780 97 A HN 0.341 nan 8.150 nan 0.000 0.473 98 A N 1.043 123.860 122.820 -0.005 0.000 3.257 98 A HA 0.451 4.771 4.320 -0.000 0.000 0.308 98 A C 0.222 177.804 177.584 -0.003 0.000 1.175 98 A CA -0.300 51.734 52.037 -0.004 0.000 1.018 98 A CB -1.083 17.915 19.000 -0.004 0.000 1.088 98 A HN 0.742 nan 8.150 nan 0.000 0.567 99 N N 0.172 118.871 118.700 -0.003 0.000 2.777 99 N HA -0.110 4.630 4.740 -0.000 0.000 0.290 99 N C -0.642 174.868 175.510 -0.001 0.000 1.040 99 N CA 1.451 54.499 53.050 -0.002 0.000 0.819 99 N CB -1.235 37.251 38.487 -0.002 0.000 0.952 99 N HN 0.904 nan 8.380 nan 0.000 0.584 100 I N 0.057 120.627 120.570 -0.001 0.000 2.624 100 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 100 I C -0.255 175.862 176.117 0.001 0.000 1.774 100 I CA -0.654 60.646 61.300 0.001 0.000 1.013 100 I CB 0.847 38.848 38.000 0.001 0.000 1.557 100 I HN 0.230 nan 8.210 nan 0.000 0.509 101 I N 4.300 124.872 120.570 0.003 0.000 4.683 101 I HA -0.007 4.163 4.170 -0.000 0.000 0.123 101 I C 0.696 176.816 176.117 0.005 0.000 0.556 101 I CA 1.524 62.827 61.300 0.005 0.000 1.151 101 I CB -2.098 35.904 38.000 0.004 0.000 2.431 101 I HN 1.931 nan 8.210 nan 0.000 0.578 102 G N 1.133 109.934 108.800 0.001 0.000 3.226 102 G HA2 0.188 4.148 3.960 -0.000 0.000 0.685 102 G HA3 0.188 4.148 3.960 -0.000 0.000 0.685 102 G C 0.210 175.108 174.900 -0.003 0.000 1.207 102 G CA -0.195 44.906 45.100 0.000 0.000 0.877 102 G HN 0.645 nan 8.290 nan 0.000 0.585 103 I N 0.605 121.172 120.570 -0.005 0.000 2.502 103 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 103 I C 2.597 178.709 176.117 -0.009 0.000 1.172 103 I CA 1.916 63.211 61.300 -0.009 0.000 1.430 103 I CB -0.590 37.405 38.000 -0.009 0.000 1.086 103 I HN 0.592 nan 8.210 nan 0.000 0.440 104 Q N 1.246 121.044 119.800 -0.002 0.000 2.084 104 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 104 Q C 1.300 177.303 176.000 0.005 0.000 0.978 104 Q CA 0.778 56.582 55.803 0.002 0.000 0.844 104 Q CB -0.589 28.153 28.738 0.007 0.000 0.898 104 Q HN 0.442 nan 8.270 nan 0.000 0.426 105 I N 1.772 122.346 120.570 0.006 0.000 3.094 105 I HA -0.144 4.026 4.170 -0.000 0.000 0.291 105 I C 1.201 177.307 176.117 -0.017 0.000 1.250 105 I CA 0.935 62.244 61.300 0.015 0.000 1.401 105 I CB -0.035 37.974 38.000 0.015 0.000 1.343 105 I HN 0.291 nan 8.210 nan 0.000 0.599 106 E N 2.009 122.198 120.200 -0.018 0.000 2.653 106 E HA 0.230 4.580 4.350 -0.000 0.000 0.218 106 E C -0.969 175.346 176.600 -0.476 0.000 0.911 106 E CA 0.080 56.358 56.400 -0.205 0.000 1.355 106 E CB 0.794 30.384 29.700 -0.183 0.000 1.314 106 E HN 0.406 nan 8.360 nan 0.000 0.686 107 F N 0.593 120.542 119.950 -0.001 0.000 2.588 107 F HA 0.695 5.222 4.527 -0.000 0.000 0.310 107 F C -0.618 175.182 175.800 -0.001 0.000 1.082 107 F CA -1.098 56.902 58.000 -0.000 0.000 0.929 107 F CB 2.124 41.124 39.000 0.000 0.000 1.254 107 F HN -0.195 nan 8.300 nan 0.000 0.455 108 A N 3.186 126.112 122.820 0.178 0.000 2.408 108 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 108 A C -0.794 176.840 177.584 0.082 0.000 1.040 108 A CA -0.809 51.286 52.037 0.097 0.000 0.707 108 A CB 1.478 20.507 19.000 0.049 0.000 1.235 108 A HN 0.542 nan 8.150 nan 0.000 0.418 109 K N 0.549 120.986 120.400 0.061 0.000 2.627 109 K HA 0.674 4.994 4.320 -0.000 0.000 0.269 109 K C 0.539 177.157 176.600 0.030 0.000 1.029 109 K CA -0.136 56.177 56.287 0.042 0.000 1.026 109 K CB 1.015 33.533 32.500 0.030 0.000 1.350 109 K HN 0.512 nan 8.250 nan 0.000 0.506 110 V N -0.142 119.785 119.914 0.022 0.000 3.273 110 V HA 0.013 4.133 4.120 -0.000 0.000 0.208 110 V C 0.551 176.652 176.094 0.012 0.000 1.464 110 V CA 0.191 62.501 62.300 0.017 0.000 1.270 110 V CB -0.237 31.596 31.823 0.016 0.000 1.161 110 V HN 0.778 nan 8.190 nan 0.000 0.512 111 I N 0.761 121.337 120.570 0.011 0.000 5.449 111 I HA -0.268 3.902 4.170 -0.000 0.000 0.129 111 I C -0.399 175.722 176.117 0.007 0.000 1.235 111 I CA 1.433 62.738 61.300 0.008 0.000 2.594 111 I CB -1.313 36.691 38.000 0.007 0.000 2.150 111 I HN 0.447 nan 8.210 nan 0.000 0.317 112 L N -1.129 120.098 121.223 0.006 0.000 2.441 112 L HA 0.822 5.162 4.340 -0.000 0.000 0.270 112 L C 0.160 177.033 176.870 0.004 0.000 0.973 112 L CA -0.246 54.597 54.840 0.005 0.000 0.842 112 L CB 1.653 43.714 42.059 0.004 0.000 1.239 112 L HN 0.964 nan 8.230 nan 0.000 0.406 113 A N 2.931 125.754 122.820 0.004 0.000 1.988 113 A HA 0.838 5.158 4.320 -0.000 0.000 0.201 113 A C 1.188 178.774 177.584 0.003 0.000 1.410 113 A CA 0.869 52.908 52.037 0.003 0.000 0.832 113 A CB 0.250 19.252 19.000 0.004 0.000 0.981 113 A HN 1.154 nan 8.150 nan 0.000 0.492 114 G N -0.798 108.004 108.800 0.003 0.000 2.684 114 G HA2 0.200 4.160 3.960 -0.000 0.000 0.107 114 G HA3 0.200 4.160 3.960 -0.000 0.000 0.107 114 G C -0.910 173.992 174.900 0.003 0.000 1.201 114 G CA 0.001 45.102 45.100 0.003 0.000 1.113 114 G HN 0.255 nan 8.290 nan 0.000 0.356 115 E N 0.142 120.344 120.200 0.002 0.000 2.739 115 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 115 E C 0.894 177.496 176.600 0.002 0.000 0.978 115 E CA 1.044 57.446 56.400 0.002 0.000 0.978 115 E CB 1.820 31.521 29.700 0.002 0.000 0.982 115 E HN 0.686 nan 8.360 nan 0.000 0.469 116 V N 1.567 121.482 119.914 0.002 0.000 3.054 116 V HA -0.018 4.102 4.120 -0.000 0.000 0.227 116 V C 0.594 176.690 176.094 0.002 0.000 1.252 116 V CA 1.457 63.758 62.300 0.002 0.000 1.279 116 V CB -0.181 31.643 31.823 0.002 0.000 1.118 116 V HN 0.993 nan 8.190 nan 0.000 0.504 117 T N 0.956 115.511 114.554 0.001 0.000 13.670 117 T HA -0.355 3.995 4.350 -0.000 0.000 0.415 117 T C 0.638 175.339 174.700 0.001 0.000 1.443 117 T CA 1.816 63.917 62.100 0.001 0.000 2.307 117 T CB -2.051 66.818 68.868 0.001 0.000 2.689 117 T HN 1.061 nan 8.240 nan 0.000 0.291 118 T N 4.645 119.200 114.554 0.001 0.000 2.822 118 T HA 0.253 4.603 4.350 -0.000 0.000 0.288 118 T C -2.230 172.470 174.700 0.001 0.000 0.991 118 T CA -0.975 61.125 62.100 0.001 0.000 1.176 118 T CB 0.180 69.048 68.868 0.001 0.000 0.951 118 T HN 0.325 nan 8.240 nan 0.000 0.526 119 P HA 0.142 nan 4.420 nan 0.000 0.262 119 P C -0.187 177.114 177.300 0.001 0.000 1.647 119 P CA -0.229 62.872 63.100 0.001 0.000 0.865 119 P CB -0.421 31.280 31.700 0.001 0.000 1.834 120 V N -0.476 119.438 119.914 0.001 0.000 3.139 120 V HA 0.035 4.155 4.120 -0.000 0.000 0.307 120 V C 1.186 177.281 176.094 0.002 0.000 1.095 120 V CA 0.291 62.592 62.300 0.001 0.000 1.160 120 V CB 0.468 32.292 31.823 0.001 0.000 1.003 120 V HN 0.161 nan 8.190 nan 0.000 0.489 121 T N 2.214 116.769 114.554 0.001 0.000 2.799 121 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 121 T C -0.439 174.262 174.700 0.002 0.000 0.973 121 T CA -0.613 61.488 62.100 0.002 0.000 1.035 121 T CB 0.892 69.761 68.868 0.002 0.000 0.932 121 T HN 0.814 nan 8.240 nan 0.000 0.469 122 V N 5.293 125.209 119.914 0.004 0.000 2.387 122 V HA 0.561 4.681 4.120 -0.000 0.000 0.260 122 V C 0.304 176.400 176.094 0.005 0.000 1.054 122 V CA -0.676 61.627 62.300 0.005 0.000 0.967 122 V CB -0.279 31.549 31.823 0.008 0.000 1.036 122 V HN 0.753 nan 8.190 nan 0.000 0.481 123 R N 3.742 124.243 120.500 0.002 0.000 2.407 123 R HA 0.596 4.936 4.340 -0.000 0.000 0.303 123 R C 1.182 177.481 176.300 -0.002 0.000 0.981 123 R CA -0.124 55.976 56.100 -0.000 0.000 0.905 123 R CB 1.681 31.979 30.300 -0.003 0.000 1.099 123 R HN 1.224 nan 8.270 nan 0.000 0.459 124 G N 1.996 110.796 108.800 -0.000 0.000 2.166 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 124 G C 0.065 174.968 174.900 0.005 0.000 0.986 124 G CA 0.378 45.475 45.100 -0.005 0.000 0.683 124 G HN 0.406 nan 8.290 nan 0.000 0.527 125 L N -1.798 119.435 121.223 0.017 0.000 2.421 125 L HA 0.829 5.169 4.340 -0.000 0.000 0.267 125 L C 0.806 177.703 176.870 0.044 0.000 1.036 125 L CA -1.400 53.458 54.840 0.031 0.000 0.829 125 L CB 1.213 43.285 42.059 0.022 0.000 1.437 125 L HN 0.014 nan 8.230 nan 0.000 0.488 126 R N 0.301 120.832 120.500 0.051 0.000 2.422 126 R HA 0.486 4.826 4.340 -0.000 0.000 0.307 126 R C -1.282 175.037 176.300 0.033 0.000 1.004 126 R CA -0.356 55.772 56.100 0.047 0.000 0.882 126 R CB 2.031 32.369 30.300 0.063 0.000 1.164 126 R HN 0.276 nan 8.270 nan 0.000 0.489 127 V N 3.532 123.461 119.914 0.024 0.000 2.427 127 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 127 V C 0.147 176.250 176.094 0.014 0.000 1.034 127 V CA -0.228 62.083 62.300 0.018 0.000 0.893 127 V CB 1.921 33.753 31.823 0.014 0.000 0.982 127 V HN 0.804 nan 8.190 nan 0.000 0.452 128 T N 6.307 120.868 114.554 0.012 0.000 2.854 128 T HA -0.019 4.331 4.350 -0.000 0.000 0.336 128 T C 1.355 176.059 174.700 0.007 0.000 1.095 128 T CA 0.714 62.819 62.100 0.008 0.000 1.118 128 T CB 0.275 69.147 68.868 0.007 0.000 1.025 128 T HN 0.945 nan 8.240 nan 0.000 0.549 129 K N 1.020 121.423 120.400 0.005 0.000 2.211 129 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 129 K C 2.224 178.826 176.600 0.004 0.000 1.050 129 K CA 1.391 57.680 56.287 0.005 0.000 0.945 129 K CB -0.358 32.144 32.500 0.003 0.000 0.732 129 K HN 0.615 nan 8.250 nan 0.000 0.451 130 G N 0.683 109.486 108.800 0.004 0.000 2.492 130 G HA2 0.013 3.973 3.960 -0.000 0.000 0.214 130 G HA3 0.013 3.973 3.960 -0.000 0.000 0.214 130 G C 1.611 176.513 174.900 0.004 0.000 1.147 130 G CA 0.334 45.436 45.100 0.003 0.000 0.809 130 G HN 0.396 nan 8.290 nan 0.000 0.533 131 A N 0.497 123.320 122.820 0.005 0.000 2.067 131 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 131 A C 2.211 179.799 177.584 0.006 0.000 1.156 131 A CA 1.408 53.448 52.037 0.006 0.000 0.683 131 A CB -0.270 18.734 19.000 0.007 0.000 0.808 131 A HN 0.321 nan 8.150 nan 0.000 0.455 132 R N -0.233 120.270 120.500 0.006 0.000 2.093 132 R HA 0.072 4.412 4.340 -0.000 0.000 0.224 132 R C 1.746 178.049 176.300 0.005 0.000 1.101 132 R CA 1.085 57.189 56.100 0.006 0.000 0.979 132 R CB -0.245 30.060 30.300 0.007 0.000 0.877 132 R HN 0.355 nan 8.270 nan 0.000 0.441 133 A N -0.249 122.574 122.820 0.004 0.000 2.261 133 A HA 0.238 4.558 4.320 -0.000 0.000 0.208 133 A C 1.332 178.918 177.584 0.003 0.000 1.223 133 A CA 0.837 52.876 52.037 0.004 0.000 0.833 133 A CB -0.077 18.924 19.000 0.003 0.000 0.830 133 A HN 0.477 nan 8.150 nan 0.000 0.483 134 A N -1.271 121.552 122.820 0.004 0.000 2.390 134 A HA 0.434 4.754 4.320 -0.000 0.000 0.225 134 A C 1.500 179.086 177.584 0.003 0.000 1.232 134 A CA 0.513 52.552 52.037 0.003 0.000 0.964 134 A CB -0.037 18.965 19.000 0.003 0.000 1.064 134 A HN 0.501 nan 8.150 nan 0.000 0.525 135 I N -1.490 119.082 120.570 0.004 0.000 2.947 135 I HA 0.138 4.308 4.170 -0.000 0.000 0.263 135 I C 1.893 178.012 176.117 0.003 0.000 1.130 135 I CA 0.962 62.264 61.300 0.004 0.000 1.448 135 I CB 0.272 38.275 38.000 0.005 0.000 1.222 135 I HN 0.382 nan 8.210 nan 0.000 0.453 136 E N 1.016 121.218 120.200 0.004 0.000 2.216 136 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 136 E C 2.059 178.661 176.600 0.003 0.000 0.988 136 E CA 0.971 57.373 56.400 0.003 0.000 0.834 136 E CB 0.117 29.820 29.700 0.004 0.000 0.772 136 E HN 0.610 nan 8.360 nan 0.000 0.479 137 A N 1.293 124.115 122.820 0.003 0.000 1.840 137 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 137 A C 2.140 179.725 177.584 0.002 0.000 1.198 137 A CA 1.305 53.343 52.037 0.002 0.000 0.608 137 A CB -0.545 18.456 19.000 0.002 0.000 0.839 137 A HN 0.288 nan 8.150 nan 0.000 0.443 138 A N -0.609 122.212 122.820 0.002 0.000 2.324 138 A HA 0.457 4.777 4.320 -0.000 0.000 0.240 138 A C 1.092 178.677 177.584 0.002 0.000 1.347 138 A CA 0.721 52.759 52.037 0.002 0.000 1.036 138 A CB -1.695 17.306 19.000 0.002 0.000 0.917 138 A HN 2.113 nan 8.150 nan 0.000 0.519 139 G N -1.604 107.198 108.800 0.002 0.000 3.110 139 G HA2 0.456 4.416 3.960 -0.000 0.000 0.506 139 G HA3 0.456 4.416 3.960 -0.000 0.000 0.506 139 G C 0.097 174.998 174.900 0.002 0.000 1.077 139 G CA -0.207 44.894 45.100 0.002 0.000 0.960 139 G HN 2.067 nan 8.290 nan 0.000 0.434 140 G N 0.858 109.659 108.800 0.002 0.000 2.489 140 G HA2 0.718 4.678 3.960 -0.000 0.000 0.291 140 G HA3 0.718 4.678 3.960 -0.000 0.000 0.291 140 G C -1.441 173.460 174.900 0.003 0.000 1.487 140 G CA -0.247 44.855 45.100 0.003 0.000 0.795 140 G HN 0.617 nan 8.290 nan 0.000 0.513 141 K N -0.226 120.176 120.400 0.003 0.000 2.385 141 K HA 0.764 5.084 4.320 -0.000 0.000 0.248 141 K C -1.490 175.113 176.600 0.004 0.000 0.955 141 K CA -0.859 55.429 56.287 0.003 0.000 0.816 141 K CB 2.225 34.726 32.500 0.002 0.000 1.250 141 K HN 0.317 nan 8.250 nan 0.000 0.434 142 I N 2.848 123.421 120.570 0.005 0.000 2.509 142 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 142 I C 1.174 177.295 176.117 0.006 0.000 1.020 142 I CA -0.331 60.973 61.300 0.006 0.000 1.088 142 I CB 1.925 39.929 38.000 0.007 0.000 1.267 142 I HN 0.579 nan 8.210 nan 0.000 0.430 143 E N 4.381 124.585 120.200 0.006 0.000 2.516 143 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 143 E C 0.423 177.027 176.600 0.007 0.000 1.069 143 E CA 0.337 56.740 56.400 0.005 0.000 0.876 143 E CB -0.062 29.640 29.700 0.004 0.000 0.843 143 E HN 0.613 nan 8.360 nan 0.000 0.530 144 E N 0.000 120.205 120.200 0.009 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.406 56.400 0.010 0.000 0.976 144 E CB 0.000 29.706 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440