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 1fun_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N 0.309 114.890 114.554 0.045 0.000 3.051 2 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 2 T C 0.689 175.447 174.700 0.096 0.000 1.085 2 T CA 1.140 63.282 62.100 0.070 0.000 1.109 2 T CB 0.021 68.929 68.868 0.067 0.000 0.921 2 T HN 0.554 nan 8.240 nan 0.000 0.488 3 K N 0.615 121.062 120.400 0.078 0.000 2.422 3 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 3 K C -1.249 175.380 176.600 0.049 0.000 0.933 3 K CA -0.706 55.637 56.287 0.093 0.000 0.798 3 K CB 2.705 35.265 32.500 0.100 0.000 1.238 3 K HN 0.098 nan 8.250 nan 0.000 0.428 4 A N 1.293 124.149 122.820 0.060 0.000 2.566 4 A HA 0.844 5.164 4.320 -0.000 0.000 0.292 4 A C -1.676 175.956 177.584 0.080 0.000 1.112 4 A CA -0.758 51.280 52.037 0.002 0.000 0.707 4 A CB 2.122 21.024 19.000 -0.162 0.000 1.302 4 A HN 0.407 nan 8.150 nan 0.000 0.409 5 V N -0.627 119.314 119.914 0.045 0.000 3.048 5 V HA 0.835 4.955 4.120 -0.000 0.000 0.303 5 V C -0.955 175.180 176.094 0.067 0.000 1.214 5 V CA 0.268 62.611 62.300 0.071 0.000 0.984 5 V CB 1.982 33.804 31.823 -0.001 0.000 1.054 5 V HN 2.200 nan 8.190 nan 0.000 0.430 6 A N 4.567 127.449 122.820 0.103 0.000 2.422 6 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 6 A C -1.480 176.128 177.584 0.040 0.000 1.041 6 A CA -0.512 51.572 52.037 0.078 0.000 0.708 6 A CB 2.126 21.218 19.000 0.152 0.000 1.257 6 A HN 1.089 nan 8.150 nan 0.000 0.414 7 V N 3.949 123.874 119.914 0.017 0.000 2.313 7 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 7 V C -0.145 175.952 176.094 0.005 0.000 1.017 7 V CA -0.222 62.081 62.300 0.005 0.000 0.823 7 V CB 0.916 32.737 31.823 -0.004 0.000 1.010 7 V HN 0.767 nan 8.190 nan 0.000 0.443 8 L N 5.681 126.911 121.223 0.011 0.000 2.367 8 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 8 L C 0.162 177.025 176.870 -0.010 0.000 1.129 8 L CA 0.213 55.057 54.840 0.005 0.000 0.839 8 L CB 0.491 42.563 42.059 0.022 0.000 1.133 8 L HN 0.573 nan 8.230 nan 0.000 0.453 9 K N 1.458 121.846 120.400 -0.020 0.000 2.568 9 K HA 0.749 5.069 4.320 -0.000 0.000 0.273 9 K C -0.610 175.970 176.600 -0.034 0.000 0.951 9 K CA -0.643 55.629 56.287 -0.025 0.000 0.854 9 K CB 2.533 35.021 32.500 -0.020 0.000 1.424 9 K HN 0.708 nan 8.250 nan 0.000 0.427 10 G N 0.043 108.822 108.800 -0.034 0.000 2.682 10 G HA2 0.185 4.145 3.960 -0.000 0.000 0.303 10 G HA3 0.185 4.145 3.960 -0.000 0.000 0.303 10 G C -1.153 173.729 174.900 -0.031 0.000 1.341 10 G CA -0.576 44.501 45.100 -0.039 0.000 0.784 10 G HN 0.508 nan 8.290 nan 0.000 0.497 11 D N 0.570 120.952 120.400 -0.030 0.000 2.652 11 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 11 D C 0.878 177.165 176.300 -0.020 0.000 1.232 11 D CA 1.041 55.028 54.000 -0.023 0.000 0.863 11 D CB 0.372 41.159 40.800 -0.021 0.000 1.023 11 D HN 0.671 nan 8.370 nan 0.000 0.474 12 G N 0.660 109.447 108.800 -0.023 0.000 2.664 12 G HA2 0.241 4.201 3.960 -0.000 0.000 0.303 12 G HA3 0.241 4.201 3.960 -0.000 0.000 0.303 12 G C -1.898 172.990 174.900 -0.021 0.000 1.243 12 G CA -0.606 44.482 45.100 -0.020 0.000 0.826 12 G HN -0.146 nan 8.290 nan 0.000 0.498 13 P HA 0.054 nan 4.420 nan 0.000 0.221 13 P C 0.670 177.953 177.300 -0.028 0.000 1.150 13 P CA 0.505 63.592 63.100 -0.021 0.000 0.800 13 P CB 0.082 31.772 31.700 -0.017 0.000 0.787 14 V N 1.794 121.684 119.914 -0.040 0.000 2.450 14 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 14 V C 0.590 176.660 176.094 -0.039 0.000 1.019 14 V CA 0.684 62.954 62.300 -0.051 0.000 1.062 14 V CB -0.295 31.482 31.823 -0.077 0.000 0.979 14 V HN 0.204 nan 8.190 nan 0.000 0.477 15 Q N 2.438 122.219 119.800 -0.032 0.000 2.605 15 Q HA 0.872 5.212 4.340 -0.000 0.000 0.296 15 Q C -0.110 175.878 176.000 -0.020 0.000 1.056 15 Q CA -0.607 55.182 55.803 -0.023 0.000 0.778 15 Q CB 2.770 31.497 28.738 -0.018 0.000 1.497 15 Q HN 0.961 nan 8.270 nan 0.000 0.443 16 G N 0.224 109.016 108.800 -0.013 0.000 2.368 16 G HA2 0.315 4.275 3.960 -0.000 0.000 0.303 16 G HA3 0.315 4.275 3.960 -0.000 0.000 0.303 16 G C -1.865 173.030 174.900 -0.009 0.000 1.590 16 G CA -0.896 44.197 45.100 -0.012 0.000 0.938 16 G HN 0.398 nan 8.290 nan 0.000 0.675 17 I N 1.944 122.501 120.570 -0.022 0.000 2.410 17 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 17 I C -0.366 175.703 176.117 -0.079 0.000 1.009 17 I CA -0.922 60.356 61.300 -0.037 0.000 1.111 17 I CB 1.672 39.646 38.000 -0.043 0.000 1.262 17 I HN 0.232 nan 8.210 nan 0.000 0.443 18 I N 6.096 126.624 120.570 -0.070 0.000 2.378 18 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 18 I C -0.142 175.810 176.117 -0.276 0.000 0.992 18 I CA -0.497 60.700 61.300 -0.170 0.000 1.154 18 I CB 1.427 39.400 38.000 -0.044 0.000 1.315 18 I HN 0.568 nan 8.210 nan 0.000 0.448 19 N N 5.867 124.182 118.700 -0.640 0.000 2.466 19 N HA 0.610 5.350 4.740 -0.000 0.000 0.294 19 N C -1.209 173.841 175.510 -0.767 0.000 1.129 19 N CA -0.283 52.292 53.050 -0.791 0.000 0.931 19 N CB 2.172 39.658 38.487 -1.669 0.000 1.193 19 N HN 0.224 nan 8.380 nan 0.000 0.500 20 F N 0.006 119.730 119.950 -0.377 0.000 2.588 20 F HA 0.375 4.902 4.527 -0.000 0.000 0.310 20 F C 0.139 175.988 175.800 0.081 0.000 1.082 20 F CA -0.725 57.237 58.000 -0.063 0.000 0.929 20 F CB 2.176 41.168 39.000 -0.013 0.000 1.254 20 F HN 0.344 nan 8.300 nan 0.000 0.455 21 E N 2.052 122.511 120.200 0.432 0.000 2.307 21 E HA 0.233 4.583 4.350 -0.000 0.000 0.280 21 E C -1.935 174.817 176.600 0.254 0.000 0.900 21 E CA -0.601 56.013 56.400 0.356 0.000 0.790 21 E CB 1.902 31.897 29.700 0.491 0.000 1.261 21 E HN 0.738 nan 8.360 nan 0.000 0.405 22 Q N 4.293 124.200 119.800 0.179 0.000 2.339 22 Q HA 0.304 4.644 4.340 -0.000 0.000 0.268 22 Q C 0.020 176.079 176.000 0.099 0.000 1.027 22 Q CA -0.407 55.475 55.803 0.132 0.000 0.759 22 Q CB 1.189 29.993 28.738 0.111 0.000 1.244 22 Q HN 0.496 nan 8.270 nan 0.000 0.464 23 K N 2.024 122.475 120.400 0.083 0.000 2.418 23 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 23 K C -0.440 176.189 176.600 0.048 0.000 1.035 23 K CA 0.783 57.106 56.287 0.061 0.000 1.003 23 K CB 0.496 33.025 32.500 0.049 0.000 0.793 23 K HN 0.518 nan 8.250 nan 0.000 0.494 24 E N -1.099 119.130 120.200 0.049 0.000 2.343 24 E HA 0.024 4.374 4.350 -0.000 0.000 0.278 24 E C 0.165 176.787 176.600 0.038 0.000 0.910 24 E CA -0.228 56.194 56.400 0.037 0.000 0.757 24 E CB 1.857 31.575 29.700 0.030 0.000 1.218 24 E HN -0.050 nan 8.360 nan 0.000 0.435 25 S N 2.545 118.263 115.700 0.029 0.000 2.420 25 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 25 S C 1.081 175.695 174.600 0.023 0.000 1.023 25 S CA 2.111 60.327 58.200 0.026 0.000 0.991 25 S CB -0.200 63.010 63.200 0.017 0.000 0.792 25 S HN 0.624 nan 8.310 nan 0.000 0.488 26 N N 0.879 119.591 118.700 0.020 0.000 2.205 26 N HA 0.245 4.985 4.740 -0.000 0.000 0.201 26 N C 0.757 176.282 175.510 0.025 0.000 1.128 26 N CA 0.380 53.439 53.050 0.015 0.000 0.867 26 N CB -0.795 37.695 38.487 0.005 0.000 0.996 26 N HN 0.410 nan 8.380 nan 0.000 0.503 27 G N 1.461 110.281 108.800 0.034 0.000 2.616 27 G HA2 0.381 4.341 3.960 -0.000 0.000 0.268 27 G HA3 0.381 4.341 3.960 -0.000 0.000 0.268 27 G C -2.483 172.451 174.900 0.057 0.000 1.213 27 G CA -0.889 44.236 45.100 0.042 0.000 0.926 27 G HN 0.118 nan 8.290 nan 0.000 0.523 28 P HA 0.287 nan 4.420 nan 0.000 0.281 28 P C -0.561 176.805 177.300 0.109 0.000 1.249 28 P CA -0.361 62.788 63.100 0.081 0.000 0.810 28 P CB 1.685 33.425 31.700 0.067 0.000 1.008 29 V N 3.195 123.194 119.914 0.141 0.000 2.432 29 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 29 V C 0.822 177.039 176.094 0.205 0.000 1.043 29 V CA -0.341 62.078 62.300 0.198 0.000 0.925 29 V CB 0.745 32.720 31.823 0.253 0.000 0.985 29 V HN 0.478 nan 8.190 nan 0.000 0.466 30 K N 4.698 125.239 120.400 0.235 0.000 2.266 30 K HA 0.342 4.662 4.320 -0.000 0.000 0.274 30 K C -0.898 175.903 176.600 0.336 0.000 1.090 30 K CA -0.246 56.186 56.287 0.242 0.000 0.925 30 K CB 0.972 33.596 32.500 0.206 0.000 1.225 30 K HN 0.507 nan 8.250 nan 0.000 0.458 31 V N 5.847 125.874 119.914 0.188 0.000 2.461 31 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 31 V C -0.314 175.861 176.094 0.135 0.000 1.047 31 V CA -0.489 61.788 62.300 -0.038 0.000 0.955 31 V CB 0.112 31.870 31.823 -0.108 0.000 0.988 31 V HN 0.783 nan 8.190 nan 0.000 0.471 32 W N 3.957 125.136 121.300 -0.201 0.000 3.372 32 W HA 0.848 5.508 4.660 -0.000 0.000 0.315 32 W C -0.266 176.191 176.519 -0.104 0.000 1.223 32 W CA 0.015 57.286 57.345 -0.122 0.000 1.202 32 W CB 1.153 30.571 29.460 -0.071 0.000 1.367 32 W HN 0.942 nan 8.180 nan 0.000 0.531 33 G N 0.880 109.689 108.800 0.015 0.000 2.399 33 G HA2 0.495 4.455 3.960 -0.000 0.000 0.256 33 G HA3 0.495 4.455 3.960 -0.000 0.000 0.256 33 G C -1.628 173.262 174.900 -0.016 0.000 1.236 33 G CA -0.509 44.555 45.100 -0.060 0.000 0.914 33 G HN 0.757 nan 8.290 nan 0.000 0.482 34 S N -0.950 114.727 115.700 -0.037 0.000 2.564 34 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 34 S C -1.077 173.500 174.600 -0.039 0.000 1.124 34 S CA -0.497 57.684 58.200 -0.031 0.000 0.869 34 S CB 1.377 64.572 63.200 -0.009 0.000 1.105 34 S HN 0.608 nan 8.310 nan 0.000 0.472 35 I N 2.938 123.481 120.570 -0.045 0.000 2.534 35 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 35 I C -0.529 175.564 176.117 -0.040 0.000 1.077 35 I CA -0.780 60.495 61.300 -0.042 0.000 1.051 35 I CB 2.177 40.143 38.000 -0.057 0.000 1.234 35 I HN 0.560 nan 8.210 nan 0.000 0.425 36 K N 3.460 123.839 120.400 -0.034 0.000 2.295 36 K HA 0.834 5.154 4.320 -0.000 0.000 0.239 36 K C 0.520 177.099 176.600 -0.036 0.000 0.991 36 K CA -0.339 55.931 56.287 -0.028 0.000 0.845 36 K CB 1.970 34.460 32.500 -0.018 0.000 1.197 36 K HN 0.739 nan 8.250 nan 0.000 0.441 37 G N 0.770 109.554 108.800 -0.027 0.000 2.160 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 37 G C -0.456 174.417 174.900 -0.044 0.000 1.022 37 G CA 0.211 45.294 45.100 -0.029 0.000 0.741 37 G HN 0.369 nan 8.290 nan 0.000 0.508 38 L N 0.635 121.830 121.223 -0.046 0.000 2.344 38 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 38 L C 1.205 178.110 176.870 0.058 0.000 1.035 38 L CA -0.517 54.281 54.840 -0.070 0.000 0.807 38 L CB 1.694 43.664 42.059 -0.149 0.000 1.237 38 L HN 0.302 nan 8.230 nan 0.000 0.442 39 T N -1.490 113.152 114.554 0.145 0.000 2.727 39 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 39 T C 0.073 174.901 174.700 0.213 0.000 0.915 39 T CA -0.712 61.483 62.100 0.158 0.000 1.066 39 T CB 0.553 69.511 68.868 0.150 0.000 0.891 39 T HN 0.658 nan 8.240 nan 0.000 0.516 40 E N 2.512 122.780 120.200 0.114 0.000 3.142 40 E HA 0.163 4.513 4.350 -0.000 0.000 0.276 40 E C 0.775 177.389 176.600 0.024 0.000 0.887 40 E CA 1.148 57.591 56.400 0.072 0.000 0.975 40 E CB -0.678 29.043 29.700 0.035 0.000 0.937 40 E HN 1.200 nan 8.360 nan 0.000 0.516 41 G N 2.515 111.310 108.800 -0.008 0.000 2.298 41 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.309 41 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.309 41 G C -0.919 173.866 174.900 -0.193 0.000 1.279 41 G CA -0.501 44.537 45.100 -0.102 0.000 1.042 41 G HN 0.558 nan 8.290 nan 0.000 0.480 42 L N 1.081 122.153 121.223 -0.251 0.000 2.375 42 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 42 L C -0.019 176.582 176.870 -0.448 0.000 1.107 42 L CA -0.742 53.967 54.840 -0.218 0.000 0.806 42 L CB 1.218 43.220 42.059 -0.094 0.000 1.146 42 L HN 0.568 nan 8.230 nan 0.000 0.447 43 H N 0.887 119.978 119.070 0.035 0.000 2.865 43 H HA 0.219 4.775 4.556 -0.000 0.000 0.362 43 H C -0.126 175.247 175.328 0.076 0.000 1.114 43 H CA -0.671 55.414 56.048 0.061 0.000 1.208 43 H CB 2.106 31.903 29.762 0.059 0.000 1.727 43 H HN 0.762 nan 8.280 nan 0.000 0.534 44 G N 1.531 110.434 108.800 0.172 0.000 2.380 44 G HA2 0.191 4.151 3.960 -0.000 0.000 0.242 44 G HA3 0.191 4.151 3.960 -0.000 0.000 0.242 44 G C -0.933 173.970 174.900 0.004 0.000 1.298 44 G CA 0.099 45.186 45.100 -0.021 0.000 0.878 44 G HN 0.356 nan 8.290 nan 0.000 0.542 45 F N 3.063 122.895 119.950 -0.197 0.000 2.500 45 F HA 0.501 5.028 4.527 -0.000 0.000 0.349 45 F C 0.001 175.868 175.800 0.112 0.000 1.127 45 F CA -0.954 57.030 58.000 -0.028 0.000 0.998 45 F CB 0.935 39.970 39.000 0.058 0.000 1.237 45 F HN 0.635 nan 8.300 nan 0.000 0.439 46 H N 2.671 121.713 119.070 -0.047 0.000 2.907 46 H HA 0.748 5.304 4.556 -0.000 0.000 0.361 46 H C -1.367 173.885 175.328 -0.126 0.000 1.194 46 H CA -1.641 54.312 56.048 -0.159 0.000 1.152 46 H CB 2.360 31.921 29.762 -0.335 0.000 1.867 46 H HN 0.183 nan 8.280 nan 0.000 0.561 47 V N 2.374 122.307 119.914 0.031 0.000 2.350 47 V HA 0.122 4.242 4.120 -0.000 0.000 0.285 47 V C -0.086 176.061 176.094 0.088 0.000 1.014 47 V CA -0.590 61.749 62.300 0.064 0.000 0.831 47 V CB 0.588 32.451 31.823 0.067 0.000 1.000 47 V HN 0.696 nan 8.190 nan 0.000 0.433 48 H N 2.359 121.464 119.070 0.059 0.000 2.546 48 H HA 0.179 4.735 4.556 -0.000 0.000 0.365 48 H C 0.969 176.248 175.328 -0.082 0.000 1.220 48 H CA -0.053 56.040 56.048 0.075 0.000 1.386 48 H CB 2.028 31.862 29.762 0.120 0.000 1.510 48 H HN 0.753 nan 8.280 nan 0.000 0.591 49 E N 1.559 121.702 120.200 -0.096 0.000 2.038 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 49 E C -0.390 175.900 176.600 -0.516 0.000 1.000 49 E CA 1.239 57.370 56.400 -0.449 0.000 0.803 49 E CB 0.164 29.360 29.700 -0.840 0.000 0.750 49 E HN 0.285 nan 8.360 nan 0.000 0.448 50 F N -1.061 118.887 119.950 -0.003 0.000 2.432 50 F HA 0.463 4.990 4.527 -0.000 0.000 0.329 50 F C 1.103 176.874 175.800 -0.048 0.000 1.076 50 F CA -0.649 57.328 58.000 -0.038 0.000 1.018 50 F CB 1.553 40.544 39.000 -0.015 0.000 1.201 50 F HN -0.086 nan 8.300 nan 0.000 0.489 51 G N 0.476 109.356 108.800 0.133 0.000 3.782 51 G HA2 0.075 4.035 3.960 -0.000 0.000 0.288 51 G HA3 0.075 4.035 3.960 -0.000 0.000 0.288 51 G C -0.820 174.103 174.900 0.039 0.000 1.300 51 G CA -0.131 44.993 45.100 0.041 0.000 1.261 51 G HN 0.510 nan 8.290 nan 0.000 0.591 52 D N 0.192 120.633 120.400 0.069 0.000 2.329 52 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 52 D C 0.226 176.531 176.300 0.008 0.000 1.088 52 D CA -0.499 53.510 54.000 0.014 0.000 0.835 52 D CB 0.633 41.416 40.800 -0.027 0.000 1.078 52 D HN 0.194 nan 8.370 nan 0.000 0.495 53 N N 1.767 120.460 118.700 -0.011 0.000 2.351 53 N HA -0.008 4.732 4.740 -0.000 0.000 0.254 53 N C 1.193 176.689 175.510 -0.024 0.000 1.241 53 N CA -0.013 53.026 53.050 -0.018 0.000 0.883 53 N CB 0.872 39.347 38.487 -0.021 0.000 1.202 53 N HN 0.418 nan 8.380 nan 0.000 0.512 54 T N -2.281 112.257 114.554 -0.028 0.000 2.881 54 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 54 T C 1.313 175.996 174.700 -0.028 0.000 1.068 54 T CA 0.888 62.970 62.100 -0.030 0.000 1.131 54 T CB 0.003 68.849 68.868 -0.037 0.000 0.871 54 T HN 0.120 nan 8.240 nan 0.000 0.479 55 A N 0.624 123.427 122.820 -0.028 0.000 2.855 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.301 55 A C 1.092 178.660 177.584 -0.026 0.000 1.076 55 A CA -0.035 51.987 52.037 -0.025 0.000 1.004 55 A CB -0.743 18.242 19.000 -0.025 0.000 1.152 55 A HN 1.250 nan 8.150 nan 0.000 0.531 56 G N -1.194 107.588 108.800 -0.029 0.000 2.804 56 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.230 56 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.230 56 G C 0.869 175.743 174.900 -0.044 0.000 1.386 56 G CA -0.399 44.680 45.100 -0.035 0.000 0.875 56 G HN 0.934 nan 8.290 nan 0.000 0.557 57 c N -0.176 118.385 118.600 -0.065 0.000 2.389 57 c HA -0.093 4.477 4.570 -0.000 0.000 0.294 57 c C 3.048 177.082 174.090 -0.094 0.000 1.318 57 c CA 1.792 58.061 56.329 -0.101 0.000 1.822 57 c CB -1.968 40.454 42.510 -0.146 0.000 1.938 57 c HN 0.896 nan 8.230 nan 0.000 0.531 58 T N 1.694 116.215 114.554 -0.055 0.000 2.708 58 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 58 T C 1.968 176.669 174.700 0.002 0.000 1.037 58 T CA 2.090 64.173 62.100 -0.027 0.000 1.146 58 T CB -0.460 68.398 68.868 -0.016 0.000 0.865 58 T HN 0.817 nan 8.240 nan 0.000 0.435 59 S N 2.065 117.765 115.700 0.000 0.000 2.469 59 S HA 0.073 4.543 4.470 -0.000 0.000 0.238 59 S C 2.238 176.901 174.600 0.104 0.000 0.998 59 S CA 0.674 58.887 58.200 0.021 0.000 0.957 59 S CB -0.573 62.617 63.200 -0.017 0.000 0.764 59 S HN 0.526 nan 8.310 nan 0.000 0.514 60 A N 1.635 124.510 122.820 0.092 0.000 2.225 60 A HA 0.428 4.748 4.320 -0.000 0.000 0.215 60 A C 1.625 179.411 177.584 0.338 0.000 1.164 60 A CA 0.845 52.985 52.037 0.172 0.000 0.710 60 A CB -1.513 17.500 19.000 0.021 0.000 0.780 60 A HN 1.458 nan 8.150 nan 0.000 0.473 61 G N -0.765 108.239 108.800 0.339 0.000 2.645 61 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 61 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 61 G C -2.152 172.937 174.900 0.314 0.000 1.322 61 G CA -0.159 45.170 45.100 0.381 0.000 0.898 61 G HN 0.540 nan 8.290 nan 0.000 0.573 62 P HA 0.209 nan 4.420 nan 0.000 0.277 62 P C -0.064 177.192 177.300 -0.074 0.000 1.276 62 P CA -0.186 62.917 63.100 0.005 0.000 0.788 62 P CB 0.304 31.942 31.700 -0.104 0.000 1.114 63 H N -1.145 117.701 119.070 -0.373 0.000 2.790 63 H HA 0.065 4.621 4.556 -0.000 0.000 0.358 63 H C 0.056 175.189 175.328 -0.325 0.000 1.103 63 H CA -0.679 55.059 56.048 -0.517 0.000 1.426 63 H CB 0.042 29.509 29.762 -0.491 0.000 1.424 63 H HN 0.285 nan 8.280 nan 0.000 0.599 64 F N 3.635 123.448 119.950 -0.229 0.000 2.506 64 F HA 0.008 4.535 4.527 -0.000 0.000 0.369 64 F C -0.036 175.631 175.800 -0.222 0.000 1.114 64 F CA -0.643 57.220 58.000 -0.229 0.000 1.121 64 F CB -0.554 38.339 39.000 -0.179 0.000 1.104 64 F HN 0.462 nan 8.300 nan 0.000 0.564 65 N N 8.433 126.923 118.700 -0.349 0.000 2.707 65 N HA 0.343 5.083 4.740 -0.000 0.000 0.249 65 N C -2.182 173.126 175.510 -0.337 0.000 1.299 65 N CA -1.687 51.123 53.050 -0.400 0.000 0.769 65 N CB 1.033 39.320 38.487 -0.333 0.000 1.236 65 N HN 0.255 nan 8.380 nan 0.000 0.524 66 P HA 0.031 nan 4.420 nan 0.000 0.224 66 P C 0.674 177.894 177.300 -0.134 0.000 1.157 66 P CA 0.574 63.525 63.100 -0.248 0.000 0.799 66 P CB 0.591 32.135 31.700 -0.261 0.000 0.809 67 L N -0.026 121.108 121.223 -0.150 0.000 2.672 67 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 67 L C 0.388 177.233 176.870 -0.042 0.000 1.186 67 L CA -0.204 54.603 54.840 -0.056 0.000 0.977 67 L CB -1.064 40.976 42.059 -0.032 0.000 1.203 67 L HN -0.161 nan 8.230 nan 0.000 0.448 68 S N 0.871 116.541 115.700 -0.050 0.000 3.348 68 S HA -0.186 4.284 4.470 -0.000 0.000 0.366 68 S C 0.771 175.375 174.600 0.007 0.000 0.953 68 S CA 0.709 58.896 58.200 -0.021 0.000 1.255 68 S CB -1.085 62.107 63.200 -0.013 0.000 0.906 68 S HN 0.485 nan 8.310 nan 0.000 0.495 69 R N 0.418 120.935 120.500 0.029 0.000 2.730 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.228 69 R C 0.385 176.727 176.300 0.068 0.000 1.312 69 R CA -0.879 55.236 56.100 0.025 0.000 1.093 69 R CB 0.365 30.654 30.300 -0.017 0.000 1.583 69 R HN 0.029 nan 8.270 nan 0.000 0.535 70 K N 0.837 121.222 120.400 -0.026 0.000 2.132 70 K HA 0.200 4.519 4.320 -0.000 0.000 0.241 70 K C -0.318 176.059 176.600 -0.371 0.000 1.000 70 K CA -0.647 55.601 56.287 -0.065 0.000 0.911 70 K CB 0.713 33.183 32.500 -0.049 0.000 1.093 70 K HN 0.463 nan 8.250 nan 0.000 0.460 71 H N -0.895 117.851 119.070 -0.541 0.000 2.732 71 H HA 0.424 4.980 4.556 -0.000 0.000 0.351 71 H C 0.177 175.285 175.328 -0.366 0.000 1.090 71 H CA 1.102 56.685 56.048 -0.775 0.000 1.431 71 H CB 0.577 30.125 29.762 -0.357 0.000 1.447 71 H HN 0.680 nan 8.280 nan 0.000 0.582 72 G N 1.618 109.837 108.800 -0.967 0.000 2.634 72 G HA2 0.472 4.432 3.960 -0.000 0.000 0.309 72 G HA3 0.472 4.432 3.960 -0.000 0.000 0.309 72 G C -0.414 174.163 174.900 -0.538 0.000 1.299 72 G CA -0.466 44.311 45.100 -0.539 0.000 0.798 72 G HN 0.902 nan 8.290 nan 0.000 0.490 73 G N -0.839 107.805 108.800 -0.260 0.000 2.557 73 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 73 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 73 G C -0.940 173.888 174.900 -0.120 0.000 1.237 73 G CA -0.649 44.360 45.100 -0.153 0.000 0.978 73 G HN 0.394 nan 8.290 nan 0.000 0.498 74 P HA -0.015 nan 4.420 nan 0.000 0.220 74 P C 0.937 178.228 177.300 -0.015 0.000 1.152 74 P CA 1.010 64.102 63.100 -0.013 0.000 0.812 74 P CB 0.346 32.071 31.700 0.042 0.000 0.792 75 K N -0.443 119.947 120.400 -0.018 0.000 2.404 75 K HA 0.122 4.441 4.320 -0.000 0.000 0.194 75 K C 0.172 176.754 176.600 -0.029 0.000 1.023 75 K CA 0.162 56.441 56.287 -0.014 0.000 1.094 75 K CB -0.088 32.408 32.500 -0.007 0.000 0.841 75 K HN 0.200 nan 8.250 nan 0.000 0.523 76 D N 1.344 121.713 120.400 -0.052 0.000 2.398 76 D HA 0.074 4.714 4.640 -0.000 0.000 0.247 76 D C 1.122 177.389 176.300 -0.056 0.000 1.227 76 D CA -0.097 53.865 54.000 -0.062 0.000 0.980 76 D CB 0.940 41.682 40.800 -0.097 0.000 1.106 76 D HN -0.057 nan 8.370 nan 0.000 0.493 77 E N -0.448 119.720 120.200 -0.053 0.000 2.065 77 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 77 E C -0.026 176.538 176.600 -0.060 0.000 0.960 77 E CA 0.198 56.571 56.400 -0.044 0.000 0.824 77 E CB 0.284 29.964 29.700 -0.033 0.000 0.793 77 E HN 0.273 nan 8.360 nan 0.000 0.459 78 E N 1.289 121.446 120.200 -0.072 0.000 2.070 78 E HA 0.082 4.432 4.350 -0.000 0.000 0.282 78 E C -1.112 175.399 176.600 -0.149 0.000 1.104 78 E CA -0.102 56.245 56.400 -0.090 0.000 0.876 78 E CB 0.180 29.834 29.700 -0.077 0.000 1.055 78 E HN 0.070 nan 8.360 nan 0.000 0.401 79 R N 1.679 122.080 120.500 -0.165 0.000 2.687 79 R HA 0.343 4.683 4.340 -0.000 0.000 0.265 79 R C -1.255 174.934 176.300 -0.186 0.000 1.048 79 R CA -0.744 55.197 56.100 -0.265 0.000 0.884 79 R CB 0.037 30.189 30.300 -0.246 0.000 1.258 79 R HN 0.442 nan 8.270 nan 0.000 0.469 80 H N 0.366 119.333 119.070 -0.171 0.000 2.790 80 H HA 0.085 4.641 4.556 -0.000 0.000 0.358 80 H C 0.822 176.007 175.328 -0.240 0.000 1.103 80 H CA -0.262 55.675 56.048 -0.185 0.000 1.426 80 H CB 1.178 30.880 29.762 -0.100 0.000 1.424 80 H HN 0.311 nan 8.280 nan 0.000 0.599 81 V N 2.794 122.558 119.914 -0.249 0.000 2.594 81 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 81 V C 2.270 178.287 176.094 -0.128 0.000 1.069 81 V CA 2.230 64.337 62.300 -0.322 0.000 1.082 81 V CB -0.657 30.703 31.823 -0.772 0.000 0.680 81 V HN 1.069 nan 8.190 nan 0.000 0.469 82 G N -0.725 108.029 108.800 -0.078 0.000 2.744 82 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.211 82 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.211 82 G C 0.320 175.181 174.900 -0.064 0.000 1.143 82 G CA -0.058 45.048 45.100 0.011 0.000 0.788 82 G HN 0.470 nan 8.290 nan 0.000 0.534 83 D N 0.932 121.277 120.400 -0.090 0.000 2.398 83 D HA 0.117 4.757 4.640 -0.000 0.000 0.250 83 D C 1.135 177.440 176.300 0.010 0.000 1.287 83 D CA 0.099 54.022 54.000 -0.128 0.000 0.992 83 D CB 1.007 41.635 40.800 -0.286 0.000 1.071 83 D HN 0.143 nan 8.370 nan 0.000 0.514 84 L N 1.252 122.558 121.223 0.138 0.000 2.611 84 L HA 0.181 4.521 4.340 -0.000 0.000 0.229 84 L C 1.561 178.609 176.870 0.296 0.000 1.137 84 L CA -0.064 54.911 54.840 0.226 0.000 0.901 84 L CB -0.263 41.957 42.059 0.268 0.000 1.098 84 L HN 0.559 nan 8.230 nan 0.000 0.456 85 G N 0.700 109.657 108.800 0.262 0.000 2.496 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.243 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.243 85 G C -0.373 174.674 174.900 0.245 0.000 1.176 85 G CA -0.495 44.735 45.100 0.217 0.000 0.940 85 G HN 0.255 nan 8.290 nan 0.000 0.573 86 N N 0.005 118.796 118.700 0.151 0.000 2.225 86 N HA 0.609 5.349 4.740 -0.000 0.000 0.298 86 N C -0.155 175.371 175.510 0.026 0.000 1.076 86 N CA 0.241 53.357 53.050 0.109 0.000 0.792 86 N CB 2.234 40.763 38.487 0.070 0.000 1.498 86 N HN 1.170 nan 8.380 nan 0.000 0.474 87 V N -0.900 119.011 119.914 -0.004 0.000 2.612 87 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 87 V C 0.232 176.328 176.094 0.004 0.000 1.046 87 V CA -0.516 61.727 62.300 -0.095 0.000 0.946 87 V CB 1.532 33.207 31.823 -0.246 0.000 1.003 87 V HN 0.559 nan 8.190 nan 0.000 0.459 88 T N 3.051 117.597 114.554 -0.014 0.000 2.770 88 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 88 T C 0.047 174.765 174.700 0.030 0.000 0.988 88 T CA -0.037 62.069 62.100 0.009 0.000 0.957 88 T CB 1.344 70.205 68.868 -0.011 0.000 0.930 88 T HN 1.245 nan 8.240 nan 0.000 0.443 89 A N 3.659 126.526 122.820 0.078 0.000 2.274 89 A HA 0.598 4.918 4.320 -0.000 0.000 0.309 89 A C 0.440 178.049 177.584 0.042 0.000 1.226 89 A CA -0.913 51.170 52.037 0.077 0.000 0.853 89 A CB 0.158 19.253 19.000 0.158 0.000 1.146 89 A HN 0.877 nan 8.150 nan 0.000 0.518 90 D N 2.326 122.740 120.400 0.023 0.000 2.380 90 D HA 0.107 4.747 4.640 -0.000 0.000 0.254 90 D C 0.715 177.026 176.300 0.019 0.000 1.288 90 D CA -0.228 53.781 54.000 0.015 0.000 1.008 90 D CB 0.328 41.133 40.800 0.007 0.000 1.099 90 D HN 0.329 nan 8.370 nan 0.000 0.537 91 K N -0.764 119.644 120.400 0.013 0.000 2.280 91 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 91 K C 0.906 177.514 176.600 0.014 0.000 1.047 91 K CA 1.152 57.447 56.287 0.013 0.000 0.942 91 K CB -0.218 32.287 32.500 0.009 0.000 0.739 91 K HN 0.272 nan 8.250 nan 0.000 0.457 92 D N -0.307 120.100 120.400 0.012 0.000 2.349 92 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 92 D C 1.166 177.473 176.300 0.011 0.000 1.029 92 D CA 0.949 54.955 54.000 0.010 0.000 0.879 92 D CB 0.461 41.265 40.800 0.006 0.000 0.906 92 D HN 0.400 nan 8.370 nan 0.000 0.528 93 G N -0.001 108.810 108.800 0.018 0.000 2.217 93 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 93 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 93 G C 0.455 175.360 174.900 0.009 0.000 0.990 93 G CA 0.256 45.368 45.100 0.020 0.000 0.627 93 G HN 0.299 nan 8.290 nan 0.000 0.522 94 V N 1.239 121.155 119.914 0.004 0.000 2.607 94 V HA 0.691 4.811 4.120 -0.000 0.000 0.289 94 V C 0.690 176.780 176.094 -0.006 0.000 1.053 94 V CA 0.261 62.558 62.300 -0.005 0.000 0.996 94 V CB 1.581 33.401 31.823 -0.004 0.000 0.995 94 V HN 1.286 nan 8.190 nan 0.000 0.476 95 A N 3.302 126.109 122.820 -0.022 0.000 2.319 95 A HA 0.652 4.972 4.320 -0.000 0.000 0.310 95 A C -0.895 176.659 177.584 -0.051 0.000 1.152 95 A CA -0.696 51.320 52.037 -0.036 0.000 0.783 95 A CB 0.696 19.664 19.000 -0.053 0.000 1.184 95 A HN 0.745 nan 8.150 nan 0.000 0.474 96 D N 2.550 122.925 120.400 -0.041 0.000 2.396 96 D HA 0.376 5.016 4.640 -0.000 0.000 0.225 96 D C 0.110 176.377 176.300 -0.054 0.000 1.121 96 D CA 0.166 54.149 54.000 -0.029 0.000 0.853 96 D CB 1.432 42.228 40.800 -0.007 0.000 1.043 96 D HN 0.204 nan 8.370 nan 0.000 0.500 97 V N 1.413 121.278 119.914 -0.081 0.000 2.732 97 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 97 V C 0.756 176.845 176.094 -0.009 0.000 1.060 97 V CA -0.183 62.040 62.300 -0.128 0.000 1.038 97 V CB 1.564 33.231 31.823 -0.259 0.000 1.003 97 V HN 0.556 nan 8.190 nan 0.000 0.481 98 S N 3.958 119.654 115.700 -0.006 0.000 2.612 98 S HA 0.465 4.935 4.470 -0.000 0.000 0.167 98 S C -0.878 173.746 174.600 0.040 0.000 0.961 98 S CA -0.493 57.741 58.200 0.056 0.000 1.085 98 S CB -0.194 63.026 63.200 0.033 0.000 1.477 98 S HN 0.526 nan 8.310 nan 0.000 0.413 99 I N 1.804 122.413 120.570 0.066 0.000 3.076 99 I HA 0.625 4.795 4.170 -0.000 0.000 0.313 99 I C 0.135 176.308 176.117 0.093 0.000 1.053 99 I CA -0.811 60.535 61.300 0.076 0.000 1.048 99 I CB 1.709 39.777 38.000 0.114 0.000 1.264 99 I HN 0.406 nan 8.210 nan 0.000 0.498 100 E N 1.998 122.251 120.200 0.088 0.000 2.278 100 E HA 0.358 4.708 4.350 -0.000 0.000 0.272 100 E C -1.997 174.661 176.600 0.095 0.000 0.890 100 E CA -0.458 55.995 56.400 0.089 0.000 0.770 100 E CB 2.679 32.414 29.700 0.059 0.000 1.212 100 E HN 0.544 nan 8.360 nan 0.000 0.415 101 D N 0.428 120.896 120.400 0.115 0.000 2.645 101 D HA 0.398 5.038 4.640 -0.000 0.000 0.228 101 D C -0.202 176.160 176.300 0.103 0.000 1.148 101 D CA -0.266 53.800 54.000 0.110 0.000 0.860 101 D CB 2.054 42.936 40.800 0.136 0.000 1.548 101 D HN 0.191 nan 8.370 nan 0.000 0.460 102 S N -0.030 115.721 115.700 0.085 0.000 2.575 102 S HA 0.061 4.531 4.470 -0.000 0.000 0.230 102 S C 1.661 176.314 174.600 0.089 0.000 1.062 102 S CA -0.154 58.092 58.200 0.077 0.000 0.913 102 S CB 0.517 63.749 63.200 0.053 0.000 0.837 102 S HN 0.359 nan 8.310 nan 0.000 0.487 103 V N 3.633 123.601 119.914 0.090 0.000 2.379 103 V HA 0.012 4.132 4.120 -0.000 0.000 0.245 103 V C 1.271 177.475 176.094 0.183 0.000 1.044 103 V CA 1.057 63.430 62.300 0.121 0.000 1.036 103 V CB -0.782 31.074 31.823 0.055 0.000 0.664 103 V HN 0.565 nan 8.190 nan 0.000 0.453 104 I N -1.597 119.059 120.570 0.144 0.000 3.079 104 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 104 I C 0.132 176.358 176.117 0.182 0.000 1.094 104 I CA 0.375 61.780 61.300 0.175 0.000 1.295 104 I CB 1.020 39.127 38.000 0.179 0.000 1.443 104 I HN 0.092 nan 8.210 nan 0.000 0.607 105 S N 2.028 117.834 115.700 0.177 0.000 2.615 105 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 105 S C -0.244 174.401 174.600 0.075 0.000 1.161 105 S CA -0.875 57.403 58.200 0.130 0.000 0.817 105 S CB 1.434 64.709 63.200 0.125 0.000 1.131 105 S HN 0.705 nan 8.310 nan 0.000 0.467 106 L N 2.367 123.620 121.223 0.049 0.000 2.741 106 L HA 0.390 4.730 4.340 -0.000 0.000 0.237 106 L C 0.065 176.939 176.870 0.006 0.000 1.178 106 L CA 0.001 54.840 54.840 -0.002 0.000 0.973 106 L CB -0.213 41.852 42.059 0.010 0.000 1.255 106 L HN 0.723 nan 8.230 nan 0.000 0.498 107 S N -2.080 113.639 115.700 0.032 0.000 2.611 107 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 107 S C -0.288 174.341 174.600 0.048 0.000 1.131 107 S CA -0.225 57.993 58.200 0.030 0.000 0.826 107 S CB 1.864 65.077 63.200 0.022 0.000 1.095 107 S HN 0.354 nan 8.310 nan 0.000 0.461 108 G N 1.122 109.946 108.800 0.040 0.000 2.548 108 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.208 108 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.208 108 G C -0.656 174.292 174.900 0.081 0.000 1.308 108 G CA 0.333 45.458 45.100 0.040 0.000 0.924 108 G HN 0.892 nan 8.290 nan 0.000 0.540 109 D N 0.028 120.486 120.400 0.098 0.000 2.342 109 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 109 D C 1.103 177.639 176.300 0.394 0.000 1.101 109 D CA 0.300 54.411 54.000 0.184 0.000 0.837 109 D CB -0.131 40.750 40.800 0.135 0.000 0.938 109 D HN 0.510 nan 8.370 nan 0.000 0.508 110 H N -1.026 118.130 119.070 0.144 0.000 2.510 110 H HA 0.215 4.771 4.556 -0.000 0.000 0.266 110 H C -0.013 175.469 175.328 0.257 0.000 1.146 110 H CA -0.340 55.837 56.048 0.214 0.000 0.993 110 H CB 0.815 30.622 29.762 0.074 0.000 1.727 110 H HN -0.094 nan 8.280 nan 0.000 0.590 111 S N 1.633 117.491 115.700 0.263 0.000 2.528 111 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 111 S C 1.479 176.055 174.600 -0.040 0.000 1.297 111 S CA -0.664 57.590 58.200 0.091 0.000 1.052 111 S CB 0.218 63.432 63.200 0.023 0.000 0.917 111 S HN 0.521 nan 8.310 nan 0.000 0.492 112 I N 3.473 123.980 120.570 -0.105 0.000 3.728 112 I HA 0.358 4.528 4.170 -0.000 0.000 0.307 112 I C 0.365 176.296 176.117 -0.310 0.000 1.276 112 I CA -0.227 60.906 61.300 -0.278 0.000 1.285 112 I CB -0.120 37.757 38.000 -0.205 0.000 1.038 112 I HN 0.467 nan 8.210 nan 0.000 0.445 113 I N 3.759 124.186 120.570 -0.238 0.000 2.752 113 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 113 I C 1.439 177.449 176.117 -0.178 0.000 1.197 113 I CA 1.492 62.670 61.300 -0.204 0.000 1.432 113 I CB 0.380 38.297 38.000 -0.139 0.000 1.359 113 I HN 0.601 nan 8.210 nan 0.000 0.571 114 G N 5.351 114.058 108.800 -0.154 0.000 2.157 114 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.239 114 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.239 114 G C 0.277 175.103 174.900 -0.124 0.000 0.982 114 G CA -0.346 44.685 45.100 -0.115 0.000 0.650 114 G HN 0.611 nan 8.290 nan 0.000 0.527 115 R N -0.327 120.066 120.500 -0.179 0.000 2.856 115 R HA 0.653 4.993 4.340 -0.000 0.000 0.258 115 R C -0.393 175.844 176.300 -0.106 0.000 1.066 115 R CA -0.461 55.536 56.100 -0.172 0.000 1.045 115 R CB 1.018 31.119 30.300 -0.333 0.000 1.178 115 R HN 0.109 nan 8.270 nan 0.000 0.499 116 T N 2.150 116.678 114.554 -0.042 0.000 2.806 116 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 116 T C -0.533 174.178 174.700 0.018 0.000 0.966 116 T CA -0.446 61.649 62.100 -0.008 0.000 1.060 116 T CB 0.681 69.558 68.868 0.014 0.000 0.927 116 T HN 0.121 nan 8.240 nan 0.000 0.485 117 L N 5.143 126.366 121.223 -0.000 0.000 2.334 117 L HA 0.741 5.081 4.340 -0.000 0.000 0.277 117 L C -0.921 175.939 176.870 -0.016 0.000 1.075 117 L CA -0.300 54.533 54.840 -0.011 0.000 0.804 117 L CB 1.160 43.226 42.059 0.011 0.000 1.174 117 L HN 0.436 nan 8.230 nan 0.000 0.438 118 V N 5.003 124.907 119.914 -0.016 0.000 2.733 118 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 118 V C -0.914 175.180 176.094 0.000 0.000 1.084 118 V CA -0.773 61.495 62.300 -0.053 0.000 0.905 118 V CB 2.107 33.837 31.823 -0.156 0.000 1.010 118 V HN 0.596 nan 8.190 nan 0.000 0.424 119 V N 4.976 124.887 119.914 -0.005 0.000 2.398 119 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 119 V C -0.129 175.949 176.094 -0.026 0.000 1.026 119 V CA -0.132 62.230 62.300 0.105 0.000 0.868 119 V CB 1.223 33.106 31.823 0.099 0.000 0.982 119 V HN 0.916 nan 8.190 nan 0.000 0.443 120 H N 3.374 122.465 119.070 0.034 0.000 2.497 120 H HA 0.289 4.845 4.556 -0.000 0.000 0.348 120 H C 0.607 176.024 175.328 0.148 0.000 1.335 120 H CA 0.143 56.230 56.048 0.065 0.000 1.395 120 H CB 1.816 31.614 29.762 0.061 0.000 1.658 120 H HN 0.830 nan 8.280 nan 0.000 0.613 121 E N 1.035 121.417 120.200 0.303 0.000 2.005 121 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 121 E C -0.141 176.650 176.600 0.317 0.000 0.987 121 E CA 0.920 57.477 56.400 0.263 0.000 0.814 121 E CB 0.284 30.086 29.700 0.170 0.000 0.772 121 E HN 0.416 nan 8.360 nan 0.000 0.453 122 K N -0.029 120.489 120.400 0.197 0.000 2.399 122 K HA 0.505 4.825 4.320 -0.000 0.000 0.247 122 K C -0.436 176.193 176.600 0.050 0.000 1.036 122 K CA -0.448 55.889 56.287 0.084 0.000 0.977 122 K CB 0.962 33.500 32.500 0.063 0.000 1.272 122 K HN 0.150 nan 8.250 nan 0.000 0.501 123 A N 0.934 123.748 122.820 -0.011 0.000 2.351 123 A HA 0.081 4.401 4.320 -0.000 0.000 0.257 123 A C -0.599 177.016 177.584 0.052 0.000 1.087 123 A CA -0.218 51.819 52.037 0.000 0.000 0.798 123 A CB 0.234 19.221 19.000 -0.023 0.000 1.033 123 A HN 0.685 nan 8.150 nan 0.000 0.488 124 D N 0.560 121.017 120.400 0.095 0.000 2.277 124 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 124 D C 0.153 176.534 176.300 0.135 0.000 1.134 124 D CA -0.260 53.835 54.000 0.159 0.000 0.863 124 D CB 1.016 42.005 40.800 0.314 0.000 1.143 124 D HN 0.492 nan 8.370 nan 0.000 0.458 125 D N 4.040 124.510 120.400 0.116 0.000 2.346 125 D HA -0.049 4.591 4.640 -0.000 0.000 0.248 125 D C 1.084 177.443 176.300 0.098 0.000 1.173 125 D CA -0.125 53.927 54.000 0.086 0.000 0.878 125 D CB -0.642 40.192 40.800 0.058 0.000 0.919 125 D HN 0.562 nan 8.370 nan 0.000 0.513 126 L N -1.607 119.698 121.223 0.138 0.000 4.269 126 L HA -0.328 4.012 4.340 -0.000 0.000 0.431 126 L C 1.619 178.496 176.870 0.013 0.000 1.139 126 L CA 0.556 55.427 54.840 0.052 0.000 0.982 126 L CB -2.084 39.981 42.059 0.011 0.000 1.915 126 L HN 0.517 nan 8.230 nan 0.000 1.015 127 G N -0.770 108.110 108.800 0.134 0.000 2.234 127 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 127 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 127 G C 0.561 175.485 174.900 0.040 0.000 0.997 127 G CA 0.399 45.554 45.100 0.093 0.000 0.623 127 G HN 0.450 nan 8.290 nan 0.000 0.514 128 K N 1.223 121.640 120.400 0.028 0.000 2.551 128 K HA 0.419 4.739 4.320 -0.000 0.000 0.204 128 K C 2.055 178.667 176.600 0.019 0.000 1.033 128 K CA 0.474 56.770 56.287 0.015 0.000 1.187 128 K CB 0.158 32.663 32.500 0.007 0.000 0.900 128 K HN 0.343 nan 8.250 nan 0.000 0.499 129 G N 0.277 109.094 108.800 0.028 0.000 2.572 129 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 129 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 129 G C 1.140 176.049 174.900 0.015 0.000 1.133 129 G CA 0.384 45.497 45.100 0.022 0.000 0.791 129 G HN 0.430 nan 8.290 nan 0.000 0.538 130 G N -0.184 108.624 108.800 0.014 0.000 2.179 130 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 130 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 130 G C 0.238 175.143 174.900 0.008 0.000 0.977 130 G CA 0.745 45.851 45.100 0.009 0.000 0.641 130 G HN 1.117 nan 8.290 nan 0.000 0.533 131 N N -0.848 117.858 118.700 0.010 0.000 2.457 131 N HA 0.555 5.295 4.740 -0.000 0.000 0.290 131 N C 0.966 176.481 175.510 0.007 0.000 1.232 131 N CA 0.041 53.096 53.050 0.007 0.000 0.852 131 N CB 0.941 39.432 38.487 0.007 0.000 1.313 131 N HN 0.095 nan 8.380 nan 0.000 0.522 132 E N 0.153 120.357 120.200 0.005 0.000 2.082 132 E HA -0.398 3.952 4.350 -0.000 0.000 0.215 132 E C 0.752 177.352 176.600 -0.001 0.000 1.048 132 E CA 1.802 58.205 56.400 0.004 0.000 0.869 132 E CB -0.288 29.413 29.700 0.003 0.000 0.773 132 E HN 0.670 nan 8.360 nan 0.000 0.466 133 E N 0.330 120.527 120.200 -0.005 0.000 2.114 133 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 133 E C 2.133 178.715 176.600 -0.030 0.000 1.008 133 E CA 1.234 57.623 56.400 -0.019 0.000 0.810 133 E CB -0.593 29.100 29.700 -0.012 0.000 0.739 133 E HN 0.268 nan 8.360 nan 0.000 0.456 134 S N -0.151 115.545 115.700 -0.007 0.000 2.370 134 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 134 S C 2.028 176.650 174.600 0.038 0.000 1.033 134 S CA 2.238 60.445 58.200 0.011 0.000 1.011 134 S CB -0.281 62.934 63.200 0.025 0.000 0.852 134 S HN 0.517 nan 8.310 nan 0.000 0.457 135 T N -1.494 113.079 114.554 0.032 0.000 3.113 135 T HA 0.216 4.566 4.350 -0.000 0.000 0.256 135 T C 1.278 176.024 174.700 0.077 0.000 1.131 135 T CA 0.462 62.595 62.100 0.054 0.000 1.074 135 T CB -0.038 68.846 68.868 0.027 0.000 0.944 135 T HN 0.503 nan 8.240 nan 0.000 0.516 136 E N 1.535 121.747 120.200 0.020 0.000 2.101 136 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 136 E C 2.187 178.703 176.600 -0.140 0.000 0.950 136 E CA 1.170 57.578 56.400 0.015 0.000 0.917 136 E CB -0.015 29.667 29.700 -0.031 0.000 0.963 136 E HN 0.608 nan 8.360 nan 0.000 0.476 137 T N -2.233 112.164 114.554 -0.262 0.000 3.060 137 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 137 T C 1.453 175.827 174.700 -0.545 0.000 1.079 137 T CA 0.425 62.285 62.100 -0.401 0.000 1.013 137 T CB 0.590 69.349 68.868 -0.181 0.000 0.975 137 T HN 0.386 nan 8.240 nan 0.000 0.518 138 G N 2.495 111.012 108.800 -0.472 0.000 2.225 138 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 138 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 138 G C 0.275 175.142 174.900 -0.055 0.000 1.024 138 G CA 0.144 45.122 45.100 -0.203 0.000 0.784 138 G HN 0.724 nan 8.290 nan 0.000 0.507 139 N N -2.209 116.455 118.700 -0.060 0.000 2.710 139 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 139 N C 1.542 177.062 175.510 0.018 0.000 1.059 139 N CA 1.443 54.489 53.050 -0.008 0.000 0.720 139 N CB -0.994 37.499 38.487 0.010 0.000 0.983 139 N HN 1.387 nan 8.380 nan 0.000 0.544 140 A N -0.160 122.660 122.820 0.001 0.000 2.209 140 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 140 A C 1.670 179.324 177.584 0.116 0.000 1.158 140 A CA 1.314 53.356 52.037 0.008 0.000 0.742 140 A CB -0.423 18.453 19.000 -0.206 0.000 0.790 140 A HN 1.140 nan 8.150 nan 0.000 0.472 141 G N -0.799 108.082 108.800 0.136 0.000 2.681 141 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 141 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 141 G C 0.187 175.256 174.900 0.281 0.000 1.353 141 G CA -0.046 45.157 45.100 0.171 0.000 0.872 141 G HN 1.596 nan 8.290 nan 0.000 0.557 142 S N -0.586 115.224 115.700 0.183 0.000 2.584 142 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 142 S C 0.462 175.088 174.600 0.043 0.000 1.346 142 S CA 0.126 58.399 58.200 0.121 0.000 1.018 142 S CB 1.063 64.297 63.200 0.056 0.000 0.899 142 S HN 0.799 nan 8.310 nan 0.000 0.542 143 R N 1.219 121.649 120.500 -0.116 0.000 2.210 143 R HA 0.309 4.649 4.340 -0.000 0.000 0.338 143 R C 0.723 176.921 176.300 -0.169 0.000 1.062 143 R CA -0.206 55.701 56.100 -0.323 0.000 0.902 143 R CB 0.135 30.231 30.300 -0.340 0.000 1.050 143 R HN 0.623 nan 8.270 nan 0.000 0.461 144 L N 1.417 122.554 121.223 -0.145 0.000 2.095 144 L HA 0.136 4.476 4.340 -0.000 0.000 0.204 144 L C 0.864 177.679 176.870 -0.091 0.000 1.080 144 L CA 0.795 55.581 54.840 -0.091 0.000 0.759 144 L CB -0.048 41.960 42.059 -0.086 0.000 0.914 144 L HN 0.630 nan 8.230 nan 0.000 0.439 145 A N -1.342 121.416 122.820 -0.104 0.000 2.587 145 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 145 A C -1.069 176.465 177.584 -0.083 0.000 1.087 145 A CA -0.507 51.484 52.037 -0.077 0.000 0.692 145 A CB 1.445 20.412 19.000 -0.055 0.000 1.291 145 A HN 0.304 nan 8.150 nan 0.000 0.407 146 c N -1.226 117.337 118.600 -0.063 0.000 3.332 146 c HA 1.057 5.627 4.570 -0.000 0.000 0.329 146 c C 0.066 174.138 174.090 -0.030 0.000 1.434 146 c CA -0.150 56.145 56.329 -0.056 0.000 1.314 146 c CB 1.204 43.659 42.510 -0.091 0.000 1.664 146 c HN 2.374 nan 8.230 nan 0.000 0.457 147 G N -0.226 108.562 108.800 -0.020 0.000 2.667 147 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 147 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 147 G C -1.792 173.099 174.900 -0.015 0.000 1.467 147 G CA -0.444 44.649 45.100 -0.011 0.000 0.852 147 G HN 1.196 nan 8.290 nan 0.000 0.521 148 V N 2.156 122.057 119.914 -0.022 0.000 2.498 148 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 148 V C 0.635 176.698 176.094 -0.051 0.000 1.048 148 V CA -0.448 61.830 62.300 -0.038 0.000 0.967 148 V CB 1.218 33.020 31.823 -0.035 0.000 0.988 148 V HN 0.551 nan 8.190 nan 0.000 0.473 149 I N 4.629 125.143 120.570 -0.094 0.000 2.452 149 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 149 I C 0.911 176.951 176.117 -0.129 0.000 1.079 149 I CA 0.474 61.687 61.300 -0.145 0.000 1.387 149 I CB 0.584 38.399 38.000 -0.308 0.000 1.404 149 I HN 0.719 nan 8.210 nan 0.000 0.522 150 G N 6.227 114.971 108.800 -0.094 0.000 2.569 150 G HA2 0.655 4.615 3.960 -0.000 0.000 0.300 150 G HA3 0.655 4.615 3.960 -0.000 0.000 0.300 150 G C -0.615 174.248 174.900 -0.062 0.000 1.269 150 G CA -0.881 44.176 45.100 -0.071 0.000 0.959 150 G HN 0.496 nan 8.290 nan 0.000 0.478 151 I N 1.508 122.050 120.570 -0.047 0.000 2.587 151 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 151 I C 1.007 177.117 176.117 -0.013 0.000 1.134 151 I CA 0.160 61.442 61.300 -0.030 0.000 1.410 151 I CB 0.800 38.787 38.000 -0.022 0.000 1.392 151 I HN 0.480 nan 8.210 nan 0.000 0.545 152 A N 6.816 129.635 122.820 -0.001 0.000 2.294 152 A HA 0.441 4.761 4.320 -0.000 0.000 0.330 152 A C -0.162 177.436 177.584 0.023 0.000 1.133 152 A CA -0.512 51.531 52.037 0.011 0.000 0.836 152 A CB 1.176 20.186 19.000 0.015 0.000 1.190 152 A HN 0.744 nan 8.150 nan 0.000 0.492 153 Q N 0.000 119.815 119.800 0.025 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481