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 2gbv_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG 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 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.040 19.000 0.066 0.000 0.831 2 T N 0.953 115.549 114.554 0.071 0.000 2.887 2 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 2 T C -0.585 174.173 174.700 0.097 0.000 1.021 2 T CA -0.367 61.774 62.100 0.068 0.000 1.000 2 T CB 1.378 70.277 68.868 0.052 0.000 1.034 2 T HN 0.621 nan 8.240 nan 0.000 0.467 3 K N 0.632 121.084 120.400 0.086 0.000 2.508 3 K HA 0.848 5.168 4.320 -0.000 0.000 0.260 3 K C -1.154 175.492 176.600 0.078 0.000 0.949 3 K CA -0.836 55.518 56.287 0.112 0.000 0.834 3 K CB 2.503 35.070 32.500 0.112 0.000 1.365 3 K HN 0.694 nan 8.250 nan 0.000 0.437 4 A N 0.803 123.691 122.820 0.113 0.000 2.583 4 A HA 0.872 5.192 4.320 -0.000 0.000 0.289 4 A C -1.749 175.939 177.584 0.174 0.000 1.151 4 A CA -0.725 51.358 52.037 0.078 0.000 0.695 4 A CB 2.015 20.976 19.000 -0.065 0.000 1.290 4 A HN 0.395 nan 8.150 nan 0.000 0.419 5 V N -0.931 119.064 119.914 0.135 0.000 3.048 5 V HA 0.807 4.927 4.120 -0.000 0.000 0.303 5 V C -1.054 175.115 176.094 0.124 0.000 1.214 5 V CA 0.259 62.636 62.300 0.129 0.000 0.984 5 V CB 1.969 33.795 31.823 0.005 0.000 1.054 5 V HN 2.226 nan 8.190 nan 0.000 0.430 6 A N 4.689 127.596 122.820 0.144 0.000 2.374 6 A HA 0.845 5.165 4.320 -0.000 0.000 0.305 6 A C -1.306 176.299 177.584 0.035 0.000 1.053 6 A CA -0.521 51.572 52.037 0.093 0.000 0.726 6 A CB 1.990 21.085 19.000 0.158 0.000 1.229 6 A HN 1.101 nan 8.150 nan 0.000 0.431 7 V N 3.874 123.795 119.914 0.011 0.000 2.350 7 V HA 0.280 4.400 4.120 -0.000 0.000 0.276 7 V C -0.094 175.999 176.094 -0.002 0.000 1.028 7 V CA -0.186 62.113 62.300 -0.003 0.000 0.860 7 V CB 0.866 32.683 31.823 -0.010 0.000 0.990 7 V HN 0.736 nan 8.190 nan 0.000 0.453 8 L N 6.199 127.423 121.223 0.001 0.000 2.290 8 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 8 L C 0.138 176.999 176.870 -0.014 0.000 1.078 8 L CA -0.076 54.763 54.840 -0.002 0.000 0.815 8 L CB 0.669 42.737 42.059 0.016 0.000 1.162 8 L HN 0.587 nan 8.230 nan 0.000 0.435 9 K N 1.866 122.253 120.400 -0.021 0.000 2.532 9 K HA 0.790 5.110 4.320 -0.000 0.000 0.265 9 K C -0.398 176.183 176.600 -0.031 0.000 0.948 9 K CA -0.733 55.539 56.287 -0.024 0.000 0.842 9 K CB 2.704 35.191 32.500 -0.021 0.000 1.392 9 K HN 0.707 nan 8.250 nan 0.000 0.436 10 G N -0.039 108.742 108.800 -0.030 0.000 2.815 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.305 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.305 10 G C -0.646 174.239 174.900 -0.025 0.000 1.277 10 G CA -0.405 44.675 45.100 -0.033 0.000 0.795 10 G HN 0.502 nan 8.290 nan 0.000 0.528 11 D N -0.173 120.214 120.400 -0.022 0.000 2.249 11 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 11 D C 1.605 177.897 176.300 -0.013 0.000 0.962 11 D CA 1.073 55.063 54.000 -0.016 0.000 0.860 11 D CB 0.321 41.113 40.800 -0.013 0.000 0.955 11 D HN 0.409 nan 8.370 nan 0.000 0.505 12 G N 1.168 109.959 108.800 -0.015 0.000 2.543 12 G HA2 0.263 4.223 3.960 -0.000 0.000 0.267 12 G HA3 0.263 4.223 3.960 -0.000 0.000 0.267 12 G C -1.565 173.325 174.900 -0.017 0.000 1.406 12 G CA -0.485 44.607 45.100 -0.013 0.000 1.048 12 G HN -0.062 nan 8.290 nan 0.000 0.548 13 P HA 0.105 nan 4.420 nan 0.000 0.245 13 P C 0.277 177.560 177.300 -0.028 0.000 1.206 13 P CA -0.042 63.046 63.100 -0.019 0.000 0.781 13 P CB 0.212 31.902 31.700 -0.016 0.000 0.994 14 V N 3.068 122.960 119.914 -0.037 0.000 2.485 14 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 14 V C 0.614 176.684 176.094 -0.039 0.000 1.022 14 V CA 0.560 62.829 62.300 -0.051 0.000 1.067 14 V CB -0.312 31.468 31.823 -0.071 0.000 0.967 14 V HN 0.341 nan 8.190 nan 0.000 0.479 15 Q N 4.019 123.797 119.800 -0.036 0.000 2.472 15 Q HA 0.831 5.171 4.340 -0.000 0.000 0.281 15 Q C -0.558 175.427 176.000 -0.026 0.000 0.997 15 Q CA -0.798 54.989 55.803 -0.027 0.000 0.828 15 Q CB 2.697 31.422 28.738 -0.022 0.000 1.443 15 Q HN 0.814 nan 8.270 nan 0.000 0.390 16 G N 0.559 109.347 108.800 -0.019 0.000 2.356 16 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 16 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 16 G C -1.873 173.012 174.900 -0.024 0.000 1.423 16 G CA -0.880 44.206 45.100 -0.023 0.000 0.806 16 G HN 0.554 nan 8.290 nan 0.000 0.527 17 I N 0.958 121.501 120.570 -0.045 0.000 2.447 17 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 17 I C -0.747 175.293 176.117 -0.128 0.000 1.023 17 I CA -0.821 60.438 61.300 -0.068 0.000 1.083 17 I CB 1.888 39.844 38.000 -0.073 0.000 1.245 17 I HN 0.165 nan 8.210 nan 0.000 0.434 18 I N 5.881 126.368 120.570 -0.139 0.000 2.378 18 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 18 I C -0.308 175.542 176.117 -0.444 0.000 0.992 18 I CA -0.606 60.526 61.300 -0.281 0.000 1.154 18 I CB 1.464 39.371 38.000 -0.154 0.000 1.315 18 I HN 0.534 nan 8.210 nan 0.000 0.448 19 N N 6.124 124.338 118.700 -0.811 0.000 2.443 19 N HA 0.537 5.277 4.740 -0.000 0.000 0.295 19 N C -1.168 173.736 175.510 -1.009 0.000 1.076 19 N CA -0.258 52.218 53.050 -0.957 0.000 0.919 19 N CB 2.015 39.468 38.487 -1.723 0.000 1.176 19 N HN 0.224 nan 8.380 nan 0.000 0.487 20 F N 0.251 119.997 119.950 -0.341 0.000 2.520 20 F HA 0.357 4.884 4.527 0.000 0.000 0.322 20 F C 0.500 176.347 175.800 0.077 0.000 1.103 20 F CA -0.752 57.212 58.000 -0.060 0.000 0.926 20 F CB 1.956 40.946 39.000 -0.018 0.000 1.154 20 F HN 0.335 nan 8.300 nan 0.000 0.453 21 E N 2.240 122.704 120.200 0.441 0.000 2.275 21 E HA 0.324 4.674 4.350 -0.000 0.000 0.270 21 E C -1.651 175.108 176.600 0.264 0.000 0.882 21 E CA -0.719 55.906 56.400 0.375 0.000 0.758 21 E CB 1.856 31.852 29.700 0.494 0.000 1.195 21 E HN 0.697 nan 8.360 nan 0.000 0.419 22 Q N 4.630 124.540 119.800 0.184 0.000 2.397 22 Q HA 0.181 4.521 4.340 -0.000 0.000 0.260 22 Q C 0.319 176.377 176.000 0.097 0.000 1.002 22 Q CA -0.308 55.575 55.803 0.133 0.000 0.716 22 Q CB 1.237 30.045 28.738 0.116 0.000 1.258 22 Q HN 0.633 nan 8.270 nan 0.000 0.477 23 K N 2.370 122.818 120.400 0.081 0.000 2.063 23 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 23 K C -0.210 176.419 176.600 0.047 0.000 1.048 23 K CA 1.338 57.660 56.287 0.057 0.000 0.928 23 K CB 0.468 32.992 32.500 0.041 0.000 0.713 23 K HN 0.487 nan 8.250 nan 0.000 0.442 24 E N -0.576 119.652 120.200 0.047 0.000 2.317 24 E HA 0.046 4.396 4.350 -0.000 0.000 0.270 24 E C 0.296 176.920 176.600 0.041 0.000 0.885 24 E CA -0.077 56.346 56.400 0.038 0.000 0.760 24 E CB 1.957 31.675 29.700 0.030 0.000 1.227 24 E HN 0.201 nan 8.360 nan 0.000 0.434 25 S N 1.365 117.085 115.700 0.034 0.000 2.442 25 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 25 S C 1.010 175.630 174.600 0.033 0.000 1.007 25 S CA 1.288 59.508 58.200 0.034 0.000 0.965 25 S CB -0.236 62.978 63.200 0.024 0.000 0.773 25 S HN 0.539 nan 8.310 nan 0.000 0.504 26 N N 1.871 120.589 118.700 0.030 0.000 2.322 26 N HA 0.215 4.955 4.740 -0.000 0.000 0.194 26 N C 0.482 176.013 175.510 0.035 0.000 1.126 26 N CA 0.404 53.471 53.050 0.028 0.000 0.845 26 N CB -0.364 38.136 38.487 0.021 0.000 0.976 26 N HN 0.455 nan 8.380 nan 0.000 0.475 27 G N 0.259 109.085 108.800 0.043 0.000 2.552 27 G HA2 0.587 4.547 3.960 -0.000 0.000 0.324 27 G HA3 0.587 4.547 3.960 -0.000 0.000 0.324 27 G C -2.897 172.040 174.900 0.061 0.000 1.217 27 G CA -1.512 43.616 45.100 0.047 0.000 0.989 27 G HN 0.041 nan 8.290 nan 0.000 0.490 28 P HA 0.262 nan 4.420 nan 0.000 0.270 28 P C -0.458 176.905 177.300 0.106 0.000 1.223 28 P CA -0.384 62.764 63.100 0.079 0.000 0.785 28 P CB 1.006 32.746 31.700 0.066 0.000 0.923 29 V N 2.951 122.948 119.914 0.138 0.000 2.394 29 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 29 V C 0.520 176.740 176.094 0.210 0.000 1.031 29 V CA -0.481 61.935 62.300 0.194 0.000 0.881 29 V CB 0.764 32.732 31.823 0.242 0.000 0.982 29 V HN 0.413 nan 8.190 nan 0.000 0.451 30 K N 3.607 124.148 120.400 0.236 0.000 2.234 30 K HA 0.599 4.919 4.320 -0.000 0.000 0.282 30 K C -0.960 175.863 176.600 0.372 0.000 1.039 30 K CA -0.399 56.043 56.287 0.259 0.000 0.928 30 K CB 1.659 34.270 32.500 0.185 0.000 1.039 30 K HN 0.461 nan 8.250 nan 0.000 0.470 31 V N 4.089 124.166 119.914 0.272 0.000 2.444 31 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 31 V C -0.979 175.233 176.094 0.196 0.000 1.022 31 V CA -0.799 61.529 62.300 0.046 0.000 0.850 31 V CB 0.413 32.224 31.823 -0.020 0.000 0.992 31 V HN 0.947 nan 8.190 nan 0.000 0.426 32 W N 3.503 124.686 121.300 -0.194 0.000 3.137 32 W HA 0.922 5.582 4.660 -0.000 0.000 0.324 32 W C -0.244 176.201 176.519 -0.123 0.000 1.253 32 W CA -0.187 57.081 57.345 -0.130 0.000 1.183 32 W CB 1.324 30.734 29.460 -0.083 0.000 1.424 32 W HN 1.016 nan 8.180 nan 0.000 0.566 33 G N 0.396 109.178 108.800 -0.030 0.000 2.343 33 G HA2 0.420 4.380 3.960 -0.000 0.000 0.289 33 G HA3 0.420 4.380 3.960 -0.000 0.000 0.289 33 G C -1.852 173.024 174.900 -0.041 0.000 1.295 33 G CA -0.405 44.626 45.100 -0.115 0.000 0.869 33 G HN 0.987 nan 8.290 nan 0.000 0.522 34 S N -0.757 114.915 115.700 -0.048 0.000 2.502 34 S HA 0.778 5.248 4.470 -0.000 0.000 0.304 34 S C -0.455 174.117 174.600 -0.048 0.000 1.097 34 S CA -0.703 57.474 58.200 -0.037 0.000 1.045 34 S CB 0.596 63.786 63.200 -0.015 0.000 1.019 34 S HN 0.611 nan 8.310 nan 0.000 0.481 35 I N 5.187 125.722 120.570 -0.058 0.000 2.406 35 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 35 I C -0.060 176.023 176.117 -0.056 0.000 0.999 35 I CA -0.793 60.473 61.300 -0.056 0.000 1.124 35 I CB 1.878 39.836 38.000 -0.070 0.000 1.289 35 I HN 0.609 nan 8.210 nan 0.000 0.441 36 K N 3.435 123.807 120.400 -0.047 0.000 2.258 36 K HA 0.817 5.137 4.320 -0.000 0.000 0.236 36 K C 0.613 177.183 176.600 -0.050 0.000 1.008 36 K CA -0.351 55.911 56.287 -0.042 0.000 0.869 36 K CB 1.870 34.353 32.500 -0.028 0.000 1.171 36 K HN 0.727 nan 8.250 nan 0.000 0.447 37 G N 0.193 108.968 108.800 -0.041 0.000 2.157 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 37 G C -0.225 174.641 174.900 -0.057 0.000 0.979 37 G CA 0.220 45.296 45.100 -0.040 0.000 0.650 37 G HN 0.380 nan 8.290 nan 0.000 0.529 38 L N 1.499 122.671 121.223 -0.084 0.000 2.421 38 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 38 L C 1.561 178.433 176.870 0.002 0.000 1.122 38 L CA -0.254 54.501 54.840 -0.142 0.000 0.804 38 L CB 1.042 42.926 42.059 -0.293 0.000 1.150 38 L HN 0.346 nan 8.230 nan 0.000 0.457 39 T N -1.672 112.948 114.554 0.110 0.000 2.918 39 T HA 0.101 4.451 4.350 -0.000 0.000 0.302 39 T C 0.031 174.874 174.700 0.239 0.000 1.045 39 T CA -0.765 61.440 62.100 0.176 0.000 1.114 39 T CB 0.882 69.862 68.868 0.188 0.000 0.965 39 T HN 0.627 nan 8.240 nan 0.000 0.540 40 E N 0.917 121.187 120.200 0.117 0.000 2.452 40 E HA 0.392 4.742 4.350 -0.000 0.000 0.261 40 E C 0.881 177.517 176.600 0.059 0.000 0.987 40 E CA 0.895 57.344 56.400 0.081 0.000 0.926 40 E CB -0.466 29.258 29.700 0.040 0.000 0.934 40 E HN 1.126 nan 8.360 nan 0.000 0.452 41 G N 2.586 111.410 108.800 0.041 0.000 2.384 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.204 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.204 41 G C -0.877 173.977 174.900 -0.077 0.000 1.237 41 G CA -0.495 44.586 45.100 -0.031 0.000 1.060 41 G HN 0.564 nan 8.290 nan 0.000 0.514 42 L N 1.527 122.650 121.223 -0.167 0.000 2.349 42 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 42 L C 0.115 176.754 176.870 -0.384 0.000 1.115 42 L CA -0.566 54.181 54.840 -0.156 0.000 0.820 42 L CB 0.947 42.955 42.059 -0.086 0.000 1.135 42 L HN 0.552 nan 8.230 nan 0.000 0.445 43 H N 1.868 120.955 119.070 0.028 0.000 2.782 43 H HA 0.202 4.758 4.556 -0.000 0.000 0.347 43 H C 0.042 175.422 175.328 0.088 0.000 1.038 43 H CA -0.672 55.418 56.048 0.070 0.000 1.255 43 H CB 1.942 31.742 29.762 0.064 0.000 1.623 43 H HN 0.762 nan 8.280 nan 0.000 0.525 44 G N 1.734 110.659 108.800 0.209 0.000 2.391 44 G HA2 0.128 4.088 3.960 -0.000 0.000 0.234 44 G HA3 0.128 4.088 3.960 -0.000 0.000 0.234 44 G C -0.884 174.047 174.900 0.051 0.000 1.284 44 G CA 0.268 45.413 45.100 0.076 0.000 0.873 44 G HN 0.399 nan 8.290 nan 0.000 0.549 45 F N 2.364 121.964 119.950 -0.584 0.000 2.831 45 F HA 0.465 4.992 4.527 0.000 0.000 0.346 45 F C -0.527 174.999 175.800 -0.456 0.000 1.224 45 F CA -0.884 56.923 58.000 -0.322 0.000 1.048 45 F CB 1.192 40.127 39.000 -0.108 0.000 1.339 45 F HN 0.644 nan 8.300 nan 0.000 0.514 46 H N 2.766 121.789 119.070 -0.079 0.000 2.961 46 H HA 0.660 5.215 4.556 -0.000 0.000 0.371 46 H C -1.257 174.020 175.328 -0.084 0.000 1.190 46 H CA -1.339 54.625 56.048 -0.141 0.000 1.138 46 H CB 2.130 31.673 29.762 -0.364 0.000 1.816 46 H HN 0.216 nan 8.280 nan 0.000 0.551 47 V N 3.004 122.954 119.914 0.059 0.000 2.406 47 V HA 0.115 4.235 4.120 -0.000 0.000 0.272 47 V C 0.218 176.377 176.094 0.109 0.000 1.043 47 V CA -0.352 61.993 62.300 0.074 0.000 0.915 47 V CB 0.158 32.004 31.823 0.039 0.000 0.988 47 V HN 0.724 nan 8.190 nan 0.000 0.466 48 H N 2.674 121.761 119.070 0.028 0.000 2.508 48 H HA 0.245 4.801 4.556 -0.000 0.000 0.344 48 H C 0.843 176.116 175.328 -0.093 0.000 1.192 48 H CA -0.461 55.611 56.048 0.040 0.000 1.290 48 H CB 2.260 32.066 29.762 0.074 0.000 1.571 48 H HN 0.735 nan 8.280 nan 0.000 0.555 49 E N 1.605 121.744 120.200 -0.101 0.000 2.077 49 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 49 E C -0.447 175.846 176.600 -0.512 0.000 0.989 49 E CA 1.032 57.181 56.400 -0.419 0.000 0.800 49 E CB 0.273 29.481 29.700 -0.819 0.000 0.746 49 E HN 0.233 nan 8.360 nan 0.000 0.452 50 F N -0.701 119.262 119.950 0.020 0.000 2.443 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.335 50 F C 0.978 176.756 175.800 -0.036 0.000 1.104 50 F CA -0.851 57.138 58.000 -0.019 0.000 1.013 50 F CB 1.758 40.759 39.000 0.002 0.000 1.136 50 F HN -0.144 nan 8.300 nan 0.000 0.470 51 G N 1.188 110.067 108.800 0.131 0.000 3.574 51 G HA2 0.075 4.035 3.960 -0.000 0.000 0.262 51 G HA3 0.075 4.035 3.960 -0.000 0.000 0.262 51 G C -0.706 174.220 174.900 0.044 0.000 1.231 51 G CA -0.108 45.016 45.100 0.041 0.000 1.608 51 G HN 0.492 nan 8.290 nan 0.000 0.628 52 D N 0.240 120.685 120.400 0.074 0.000 2.440 52 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 52 D C -0.020 176.291 176.300 0.018 0.000 1.084 52 D CA -0.506 53.514 54.000 0.034 0.000 0.843 52 D CB 0.651 41.465 40.800 0.023 0.000 1.097 52 D HN 0.185 nan 8.370 nan 0.000 0.531 53 N N 2.465 121.163 118.700 -0.002 0.000 2.275 53 N HA -0.036 4.704 4.740 -0.000 0.000 0.236 53 N C 1.075 176.576 175.510 -0.015 0.000 1.154 53 N CA 0.047 53.091 53.050 -0.011 0.000 0.866 53 N CB 0.595 39.072 38.487 -0.016 0.000 1.093 53 N HN 0.419 nan 8.380 nan 0.000 0.515 54 T N -2.739 111.805 114.554 -0.016 0.000 2.867 54 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 54 T C 1.254 175.943 174.700 -0.017 0.000 1.057 54 T CA 0.733 62.822 62.100 -0.019 0.000 1.136 54 T CB 0.034 68.887 68.868 -0.025 0.000 0.874 54 T HN 0.144 nan 8.240 nan 0.000 0.466 55 A N 0.712 123.524 122.820 -0.014 0.000 2.793 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.301 55 A C 1.238 178.814 177.584 -0.013 0.000 1.172 55 A CA -0.005 52.025 52.037 -0.012 0.000 0.973 55 A CB -0.905 18.090 19.000 -0.008 0.000 1.164 55 A HN 1.103 nan 8.150 nan 0.000 0.542 56 G N -0.121 108.669 108.800 -0.018 0.000 2.601 56 G HA2 0.023 3.983 3.960 -0.000 0.000 0.261 56 G HA3 0.023 3.983 3.960 -0.000 0.000 0.261 56 G C 1.268 176.148 174.900 -0.032 0.000 1.289 56 G CA 0.255 45.340 45.100 -0.025 0.000 0.920 56 G HN 1.613 nan 8.290 nan 0.000 0.571 57 A N -1.829 120.958 122.820 -0.054 0.000 2.076 57 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 57 A C 2.591 180.132 177.584 -0.071 0.000 1.160 57 A CA 3.043 55.027 52.037 -0.090 0.000 0.653 57 A CB -0.999 17.917 19.000 -0.140 0.000 0.801 57 A HN 1.502 nan 8.150 nan 0.000 0.455 58 T N 0.935 115.469 114.554 -0.033 0.000 2.720 58 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 58 T C 2.018 176.736 174.700 0.031 0.000 1.037 58 T CA 1.883 63.983 62.100 0.000 0.000 1.144 58 T CB -0.480 68.391 68.868 0.005 0.000 0.864 58 T HN 0.795 nan 8.240 nan 0.000 0.444 59 S N 1.255 116.971 115.700 0.026 0.000 2.607 59 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 59 S C 2.019 176.696 174.600 0.128 0.000 0.969 59 S CA 0.352 58.583 58.200 0.052 0.000 0.927 59 S CB -0.305 62.903 63.200 0.012 0.000 0.772 59 S HN 0.499 nan 8.310 nan 0.000 0.533 60 A N 1.358 124.247 122.820 0.115 0.000 2.209 60 A HA 0.513 4.833 4.320 -0.000 0.000 0.212 60 A C 1.555 179.321 177.584 0.302 0.000 1.158 60 A CA 0.533 52.672 52.037 0.171 0.000 0.742 60 A CB -1.256 17.750 19.000 0.011 0.000 0.790 60 A HN 1.366 nan 8.150 nan 0.000 0.472 61 G N -0.659 108.343 108.800 0.337 0.000 2.698 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.233 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.233 61 G C -2.450 172.610 174.900 0.265 0.000 1.352 61 G CA -0.223 45.069 45.100 0.320 0.000 0.879 61 G HN 0.466 nan 8.290 nan 0.000 0.567 62 P HA 0.269 nan 4.420 nan 0.000 0.289 62 P C -0.008 177.193 177.300 -0.166 0.000 1.299 62 P CA -0.429 62.645 63.100 -0.044 0.000 0.766 62 P CB 0.250 31.853 31.700 -0.162 0.000 1.226 63 H N -1.182 117.591 119.070 -0.496 0.000 2.972 63 H HA 0.006 4.562 4.556 -0.000 0.000 0.343 63 H C 0.093 175.216 175.328 -0.342 0.000 1.054 63 H CA -0.624 55.103 56.048 -0.535 0.000 1.412 63 H CB -0.117 29.404 29.762 -0.402 0.000 1.385 63 H HN 0.280 nan 8.280 nan 0.000 0.600 64 F N 3.429 123.251 119.950 -0.213 0.000 2.571 64 F HA -0.018 4.509 4.527 -0.000 0.000 0.384 64 F C 0.242 175.925 175.800 -0.195 0.000 1.058 64 F CA -0.414 57.456 58.000 -0.217 0.000 1.200 64 F CB -0.016 38.889 39.000 -0.159 0.000 1.077 64 F HN 0.498 nan 8.300 nan 0.000 0.558 65 N N 7.766 126.099 118.700 -0.611 0.000 2.651 65 N HA 0.300 5.040 4.740 -0.000 0.000 0.277 65 N C -2.151 173.046 175.510 -0.522 0.000 1.787 65 N CA -1.372 51.367 53.050 -0.519 0.000 0.818 65 N CB 0.460 38.677 38.487 -0.450 0.000 1.316 65 N HN 0.257 nan 8.380 nan 0.000 0.503 66 P HA -0.055 nan 4.420 nan 0.000 0.222 66 P C 0.821 177.887 177.300 -0.391 0.000 1.147 66 P CA 0.802 63.512 63.100 -0.650 0.000 0.790 66 P CB 0.475 31.467 31.700 -1.181 0.000 0.780 67 L N -1.066 119.965 121.223 -0.321 0.000 2.592 67 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 67 L C 0.436 177.253 176.870 -0.088 0.000 1.127 67 L CA -0.072 54.683 54.840 -0.142 0.000 0.884 67 L CB -0.755 41.247 42.059 -0.095 0.000 1.065 67 L HN -0.161 nan 8.230 nan 0.000 0.457 68 S N 0.907 116.545 115.700 -0.104 0.000 3.628 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.373 68 S C 0.456 175.052 174.600 -0.006 0.000 0.968 68 S CA 0.695 58.864 58.200 -0.052 0.000 1.215 68 S CB -1.045 62.129 63.200 -0.043 0.000 0.912 68 S HN 0.511 nan 8.310 nan 0.000 0.495 69 R N 0.321 120.842 120.500 0.036 0.000 2.797 69 R HA 0.541 4.881 4.340 -0.000 0.000 0.251 69 R C 0.281 176.631 176.300 0.084 0.000 1.107 69 R CA -0.998 55.122 56.100 0.033 0.000 1.084 69 R CB 0.920 31.212 30.300 -0.014 0.000 1.205 69 R HN 0.160 nan 8.270 nan 0.000 0.515 70 K N 0.482 120.860 120.400 -0.037 0.000 2.090 70 K HA 0.114 4.434 4.320 -0.000 0.000 0.250 70 K C -0.285 176.034 176.600 -0.467 0.000 1.004 70 K CA -0.546 55.686 56.287 -0.092 0.000 0.919 70 K CB 0.609 33.077 32.500 -0.052 0.000 1.045 70 K HN 0.441 nan 8.250 nan 0.000 0.471 71 H N -0.623 118.068 119.070 -0.632 0.000 2.815 71 H HA 0.263 4.819 4.556 -0.000 0.000 0.350 71 H C -0.031 175.109 175.328 -0.312 0.000 1.080 71 H CA 1.032 56.661 56.048 -0.698 0.000 1.433 71 H CB 0.601 30.203 29.762 -0.267 0.000 1.432 71 H HN 0.662 nan 8.280 nan 0.000 0.592 72 G N 1.774 110.053 108.800 -0.867 0.000 2.749 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 72 G C -0.445 174.158 174.900 -0.495 0.000 1.352 72 G CA -0.534 44.268 45.100 -0.497 0.000 0.789 72 G HN 0.883 nan 8.290 nan 0.000 0.509 73 G N -0.731 107.939 108.800 -0.216 0.000 2.504 73 G HA2 0.539 4.499 3.960 -0.000 0.000 0.288 73 G HA3 0.539 4.499 3.960 -0.000 0.000 0.288 73 G C -0.940 173.912 174.900 -0.081 0.000 1.182 73 G CA -0.911 44.124 45.100 -0.107 0.000 0.894 73 G HN 0.336 nan 8.290 nan 0.000 0.521 74 P HA -0.077 nan 4.420 nan 0.000 0.219 74 P C 1.153 178.451 177.300 -0.003 0.000 1.146 74 P CA 1.152 64.254 63.100 0.003 0.000 0.808 74 P CB 0.291 32.018 31.700 0.046 0.000 0.779 75 K N -0.785 119.611 120.400 -0.008 0.000 2.366 75 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 75 K C 0.459 177.047 176.600 -0.020 0.000 1.044 75 K CA 0.301 56.584 56.287 -0.007 0.000 0.973 75 K CB -0.199 32.298 32.500 -0.004 0.000 0.767 75 K HN 0.214 nan 8.250 nan 0.000 0.475 76 D N 1.185 121.561 120.400 -0.040 0.000 2.345 76 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 76 D C 0.755 177.026 176.300 -0.048 0.000 1.108 76 D CA 0.122 54.091 54.000 -0.050 0.000 0.894 76 D CB 1.456 42.208 40.800 -0.080 0.000 1.203 76 D HN 0.069 nan 8.370 nan 0.000 0.430 77 E N 0.896 121.073 120.200 -0.039 0.000 2.072 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 77 E C 0.026 176.596 176.600 -0.051 0.000 0.985 77 E CA 0.658 57.037 56.400 -0.035 0.000 0.801 77 E CB 0.280 29.965 29.700 -0.025 0.000 0.750 77 E HN 0.274 nan 8.360 nan 0.000 0.452 78 E N 1.027 121.189 120.200 -0.064 0.000 1.932 78 E HA 0.049 4.399 4.350 -0.000 0.000 0.275 78 E C -0.889 175.626 176.600 -0.142 0.000 1.159 78 E CA -0.061 56.287 56.400 -0.086 0.000 0.905 78 E CB 0.013 29.668 29.700 -0.075 0.000 1.059 78 E HN 0.184 nan 8.360 nan 0.000 0.400 79 R N 1.924 122.331 120.500 -0.155 0.000 2.734 79 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 79 R C -0.868 175.327 176.300 -0.174 0.000 1.021 79 R CA -0.969 54.987 56.100 -0.239 0.000 0.893 79 R CB 0.670 30.866 30.300 -0.173 0.000 1.244 79 R HN 0.354 nan 8.270 nan 0.000 0.464 80 H N -0.152 118.865 119.070 -0.088 0.000 2.629 80 H HA 0.103 4.659 4.556 0.000 0.000 0.357 80 H C 1.109 176.374 175.328 -0.105 0.000 1.121 80 H CA -0.638 55.355 56.048 -0.092 0.000 1.406 80 H CB 1.663 31.419 29.762 -0.010 0.000 1.456 80 H HN 0.283 nan 8.280 nan 0.000 0.579 81 V N 2.655 122.533 119.914 -0.059 0.000 2.380 81 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 81 V C 2.318 178.451 176.094 0.064 0.000 1.063 81 V CA 2.381 64.640 62.300 -0.068 0.000 1.055 81 V CB -0.743 30.919 31.823 -0.268 0.000 0.657 81 V HN 1.091 nan 8.190 nan 0.000 0.455 82 G N -0.733 108.127 108.800 0.099 0.000 2.776 82 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.209 82 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.209 82 G C 0.254 175.217 174.900 0.104 0.000 1.145 82 G CA 0.014 45.197 45.100 0.137 0.000 0.791 82 G HN 0.471 nan 8.290 nan 0.000 0.530 83 D N 0.819 121.286 120.400 0.111 0.000 2.435 83 D HA 0.193 4.833 4.640 -0.000 0.000 0.230 83 D C 1.235 177.613 176.300 0.129 0.000 1.215 83 D CA -0.003 54.074 54.000 0.129 0.000 0.947 83 D CB 1.060 41.838 40.800 -0.036 0.000 1.048 83 D HN 0.143 nan 8.370 nan 0.000 0.512 84 L N 1.038 122.366 121.223 0.176 0.000 2.607 84 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 84 L C 1.586 178.571 176.870 0.193 0.000 1.123 84 L CA -0.098 54.853 54.840 0.186 0.000 0.890 84 L CB -0.236 41.967 42.059 0.240 0.000 1.103 84 L HN 0.534 nan 8.230 nan 0.000 0.468 85 G N 0.817 109.720 108.800 0.171 0.000 2.520 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 85 G C -0.280 174.693 174.900 0.121 0.000 1.161 85 G CA -0.416 44.767 45.100 0.139 0.000 0.946 85 G HN 0.249 nan 8.290 nan 0.000 0.565 86 N N 0.001 118.754 118.700 0.088 0.000 2.328 86 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 86 N C -0.079 175.417 175.510 -0.023 0.000 1.179 86 N CA 0.285 53.368 53.050 0.056 0.000 0.793 86 N CB 2.308 40.818 38.487 0.038 0.000 1.366 86 N HN 1.296 nan 8.380 nan 0.000 0.493 87 V N -1.805 118.057 119.914 -0.086 0.000 2.919 87 V HA 0.731 4.851 4.120 -0.000 0.000 0.316 87 V C -0.060 176.006 176.094 -0.047 0.000 1.077 87 V CA -0.478 61.710 62.300 -0.185 0.000 0.977 87 V CB 1.673 33.215 31.823 -0.469 0.000 1.039 87 V HN 0.549 nan 8.190 nan 0.000 0.441 88 T N 2.857 117.383 114.554 -0.047 0.000 2.786 88 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 88 T C -0.007 174.703 174.700 0.017 0.000 0.992 88 T CA 0.082 62.185 62.100 0.005 0.000 0.954 88 T CB 1.264 70.124 68.868 -0.012 0.000 0.934 88 T HN 1.329 nan 8.240 nan 0.000 0.440 89 A N 3.412 126.279 122.820 0.078 0.000 2.309 89 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 89 A C 0.362 177.968 177.584 0.038 0.000 1.165 89 A CA -0.875 51.195 52.037 0.055 0.000 0.821 89 A CB 0.247 19.304 19.000 0.095 0.000 1.102 89 A HN 0.877 nan 8.150 nan 0.000 0.500 90 D N 1.406 121.815 120.400 0.016 0.000 2.414 90 D HA 0.061 4.701 4.640 -0.000 0.000 0.259 90 D C 1.179 177.489 176.300 0.016 0.000 1.269 90 D CA -0.034 53.972 54.000 0.011 0.000 1.028 90 D CB 0.376 41.177 40.800 0.003 0.000 1.093 90 D HN 0.554 nan 8.370 nan 0.000 0.545 91 K N -1.027 119.380 120.400 0.011 0.000 2.281 91 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 91 K C 0.092 176.699 176.600 0.012 0.000 1.046 91 K CA 1.261 57.556 56.287 0.012 0.000 0.938 91 K CB -0.229 32.276 32.500 0.008 0.000 0.737 91 K HN 0.243 nan 8.250 nan 0.000 0.458 92 D N 0.433 120.838 120.400 0.008 0.000 2.340 92 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 92 D C 0.709 177.011 176.300 0.003 0.000 1.081 92 D CA 0.740 54.743 54.000 0.005 0.000 0.842 92 D CB 0.745 41.546 40.800 0.001 0.000 0.934 92 D HN 0.519 nan 8.370 nan 0.000 0.511 93 G N 0.499 109.304 108.800 0.008 0.000 2.147 93 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 93 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 93 G C 0.184 175.075 174.900 -0.014 0.000 1.005 93 G CA 0.073 45.176 45.100 0.004 0.000 0.713 93 G HN 0.276 nan 8.290 nan 0.000 0.515 94 V N 0.557 120.464 119.914 -0.011 0.000 2.384 94 V HA 0.770 4.890 4.120 -0.000 0.000 0.287 94 V C 0.582 176.661 176.094 -0.025 0.000 1.020 94 V CA -0.264 62.022 62.300 -0.022 0.000 0.850 94 V CB 1.647 33.460 31.823 -0.015 0.000 0.987 94 V HN 1.117 nan 8.190 nan 0.000 0.436 95 A N 3.457 126.249 122.820 -0.047 0.000 2.253 95 A HA 0.504 4.824 4.320 -0.000 0.000 0.316 95 A C -0.137 177.406 177.584 -0.068 0.000 1.327 95 A CA -0.533 51.466 52.037 -0.064 0.000 0.917 95 A CB 0.032 18.969 19.000 -0.106 0.000 1.162 95 A HN 0.766 nan 8.150 nan 0.000 0.535 96 D N 3.161 123.533 120.400 -0.047 0.000 2.483 96 D HA 0.202 4.842 4.640 -0.000 0.000 0.220 96 D C 0.114 176.390 176.300 -0.040 0.000 1.173 96 D CA 0.275 54.258 54.000 -0.027 0.000 0.964 96 D CB 0.906 41.702 40.800 -0.007 0.000 1.046 96 D HN 0.231 nan 8.370 nan 0.000 0.517 97 V N 1.613 121.484 119.914 -0.073 0.000 2.585 97 V HA 0.098 4.218 4.120 -0.000 0.000 0.296 97 V C 0.823 176.914 176.094 -0.005 0.000 1.035 97 V CA 0.403 62.630 62.300 -0.122 0.000 1.084 97 V CB 1.244 32.922 31.823 -0.242 0.000 0.953 97 V HN 0.387 nan 8.190 nan 0.000 0.483 98 S N 5.907 121.599 115.700 -0.013 0.000 2.673 98 S HA 0.644 5.114 4.470 -0.000 0.000 0.256 98 S C -1.021 173.598 174.600 0.032 0.000 1.141 98 S CA -0.477 57.749 58.200 0.045 0.000 1.109 98 S CB 0.191 63.403 63.200 0.019 0.000 1.101 98 S HN 0.543 nan 8.310 nan 0.000 0.471 99 I N 2.964 123.577 120.570 0.072 0.000 2.608 99 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 99 I C -0.359 175.822 176.117 0.106 0.000 1.049 99 I CA -0.588 60.762 61.300 0.083 0.000 1.063 99 I CB 2.286 40.358 38.000 0.121 0.000 1.248 99 I HN 0.521 nan 8.210 nan 0.000 0.424 100 E N 4.012 124.265 120.200 0.089 0.000 2.224 100 E HA 0.402 4.752 4.350 -0.000 0.000 0.265 100 E C -1.858 174.799 176.600 0.096 0.000 0.878 100 E CA -0.571 55.886 56.400 0.094 0.000 0.759 100 E CB 1.997 31.734 29.700 0.061 0.000 1.164 100 E HN 0.532 nan 8.360 nan 0.000 0.414 101 D N 1.462 121.932 120.400 0.117 0.000 2.787 101 D HA 0.160 4.800 4.640 -0.000 0.000 0.246 101 D C 0.120 176.480 176.300 0.100 0.000 1.150 101 D CA -0.406 53.659 54.000 0.109 0.000 0.864 101 D CB 1.578 42.461 40.800 0.137 0.000 1.481 101 D HN 0.288 nan 8.370 nan 0.000 0.509 102 S N 1.362 117.108 115.700 0.076 0.000 2.556 102 S HA 0.067 4.537 4.470 -0.000 0.000 0.216 102 S C 1.216 175.856 174.600 0.066 0.000 0.970 102 S CA -0.061 58.178 58.200 0.066 0.000 0.912 102 S CB 0.321 63.550 63.200 0.048 0.000 0.790 102 S HN 0.302 nan 8.310 nan 0.000 0.504 103 V N 2.298 122.255 119.914 0.073 0.000 2.581 103 V HA 0.285 4.405 4.120 -0.000 0.000 0.240 103 V C 1.280 177.431 176.094 0.095 0.000 1.054 103 V CA 0.450 62.791 62.300 0.070 0.000 1.076 103 V CB -0.414 31.439 31.823 0.051 0.000 0.748 103 V HN 0.681 nan 8.190 nan 0.000 0.474 104 I N -0.633 120.006 120.570 0.115 0.000 2.892 104 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 104 I C 0.135 176.325 176.117 0.122 0.000 1.205 104 I CA 0.707 62.089 61.300 0.138 0.000 1.409 104 I CB 0.574 38.665 38.000 0.151 0.000 1.367 104 I HN 0.138 nan 8.210 nan 0.000 0.597 105 S N 3.563 119.331 115.700 0.113 0.000 2.588 105 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 105 S C 0.134 174.756 174.600 0.038 0.000 1.130 105 S CA -0.927 57.323 58.200 0.084 0.000 0.855 105 S CB 1.712 64.963 63.200 0.086 0.000 1.116 105 S HN 0.726 nan 8.310 nan 0.000 0.472 106 L N 2.245 123.483 121.223 0.024 0.000 2.607 106 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 106 L C 0.720 177.585 176.870 -0.009 0.000 1.123 106 L CA 0.025 54.853 54.840 -0.021 0.000 0.890 106 L CB 0.100 42.157 42.059 -0.002 0.000 1.103 106 L HN 0.685 nan 8.230 nan 0.000 0.468 107 S N -1.223 114.487 115.700 0.016 0.000 2.704 107 S HA 0.862 5.332 4.470 -0.000 0.000 0.296 107 S C -0.015 174.600 174.600 0.025 0.000 1.138 107 S CA -0.116 58.092 58.200 0.014 0.000 0.875 107 S CB 2.399 65.608 63.200 0.015 0.000 1.151 107 S HN 0.272 nan 8.310 nan 0.000 0.500 108 G N 1.282 110.091 108.800 0.014 0.000 2.795 108 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.664 108 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.664 108 G C -0.005 174.910 174.900 0.026 0.000 1.381 108 G CA 0.216 45.318 45.100 0.004 0.000 0.853 108 G HN 1.251 nan 8.290 nan 0.000 0.545 109 D N -1.128 119.271 120.400 -0.002 0.000 2.309 109 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 109 D C 1.235 177.682 176.300 0.246 0.000 0.968 109 D CA 1.907 55.942 54.000 0.059 0.000 0.882 109 D CB -0.398 40.406 40.800 0.006 0.000 0.918 109 D HN 0.812 nan 8.370 nan 0.000 0.503 110 H N -0.286 118.854 119.070 0.117 0.000 2.507 110 H HA 0.530 5.086 4.556 -0.000 0.000 0.294 110 H C 0.501 175.971 175.328 0.237 0.000 1.064 110 H CA -0.586 55.606 56.048 0.241 0.000 1.138 110 H CB 0.596 30.455 29.762 0.161 0.000 1.515 110 H HN 0.140 nan 8.280 nan 0.000 0.547 111 A N 1.491 124.423 122.820 0.185 0.000 2.466 111 A HA 0.063 4.383 4.320 -0.000 0.000 0.238 111 A C 1.427 178.948 177.584 -0.105 0.000 1.074 111 A CA -0.209 51.855 52.037 0.045 0.000 0.774 111 A CB -0.115 18.878 19.000 -0.011 0.000 1.015 111 A HN 0.650 nan 8.150 nan 0.000 0.498 112 I N 0.056 120.530 120.570 -0.160 0.000 3.684 112 I HA 0.174 4.344 4.170 -0.000 0.000 0.304 112 I C -0.146 175.771 176.117 -0.333 0.000 1.278 112 I CA -0.344 60.759 61.300 -0.328 0.000 1.272 112 I CB -0.282 37.551 38.000 -0.279 0.000 1.029 112 I HN 0.277 nan 8.210 nan 0.000 0.458 113 I N 3.706 124.129 120.570 -0.246 0.000 2.752 113 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 113 I C 1.588 177.597 176.117 -0.180 0.000 1.197 113 I CA 1.345 62.524 61.300 -0.201 0.000 1.432 113 I CB -0.361 37.562 38.000 -0.129 0.000 1.359 113 I HN 0.608 nan 8.210 nan 0.000 0.571 114 G N 6.115 114.822 108.800 -0.153 0.000 2.159 114 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 114 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 114 G C 0.611 175.436 174.900 -0.126 0.000 0.977 114 G CA -0.031 45.002 45.100 -0.113 0.000 0.652 114 G HN 0.609 nan 8.290 nan 0.000 0.531 115 R N -0.668 119.715 120.500 -0.195 0.000 2.719 115 R HA 0.707 5.047 4.340 -0.000 0.000 0.233 115 R C -0.512 175.711 176.300 -0.128 0.000 1.257 115 R CA -0.330 55.650 56.100 -0.200 0.000 1.109 115 R CB 0.634 30.700 30.300 -0.390 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.619 116.128 114.554 -0.075 0.000 2.792 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.280 116 T C -0.930 173.761 174.700 -0.014 0.000 0.990 116 T CA -0.606 61.474 62.100 -0.034 0.000 0.960 116 T CB 1.157 70.020 68.868 -0.008 0.000 0.939 116 T HN 0.155 nan 8.240 nan 0.000 0.439 117 L N 5.254 126.456 121.223 -0.035 0.000 2.292 117 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 117 L C -0.937 175.889 176.870 -0.074 0.000 1.065 117 L CA -0.109 54.694 54.840 -0.061 0.000 0.806 117 L CB 0.767 42.807 42.059 -0.032 0.000 1.175 117 L HN 0.427 nan 8.230 nan 0.000 0.431 118 V N 5.695 125.566 119.914 -0.072 0.000 2.588 118 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 118 V C -0.579 175.511 176.094 -0.008 0.000 1.042 118 V CA -0.798 61.447 62.300 -0.093 0.000 0.877 118 V CB 1.908 33.597 31.823 -0.223 0.000 0.996 118 V HN 0.562 nan 8.190 nan 0.000 0.425 119 V N 4.757 124.686 119.914 0.025 0.000 2.483 119 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 119 V C -0.425 175.695 176.094 0.043 0.000 1.035 119 V CA -0.163 62.244 62.300 0.178 0.000 0.896 119 V CB 1.399 33.348 31.823 0.209 0.000 0.986 119 V HN 0.913 nan 8.190 nan 0.000 0.447 120 H N 3.433 122.611 119.070 0.180 0.000 2.615 120 H HA 0.318 4.874 4.556 -0.000 0.000 0.346 120 H C 0.596 176.082 175.328 0.263 0.000 1.200 120 H CA -0.100 56.068 56.048 0.200 0.000 1.264 120 H CB 2.122 32.032 29.762 0.246 0.000 1.699 120 H HN 0.834 nan 8.280 nan 0.000 0.567 121 E N 1.110 121.518 120.200 0.348 0.000 2.058 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 121 E C -0.306 176.470 176.600 0.293 0.000 0.997 121 E CA 1.298 57.872 56.400 0.289 0.000 0.801 121 E CB 0.372 30.187 29.700 0.191 0.000 0.746 121 E HN 0.413 nan 8.360 nan 0.000 0.450 122 K N -0.848 119.678 120.400 0.210 0.000 2.378 122 K HA 0.553 4.873 4.320 -0.000 0.000 0.244 122 K C -0.884 175.737 176.600 0.034 0.000 1.039 122 K CA -0.612 55.709 56.287 0.056 0.000 0.863 122 K CB 1.597 34.132 32.500 0.058 0.000 1.326 122 K HN 0.031 nan 8.250 nan 0.000 0.460 123 A N 1.236 124.036 122.820 -0.032 0.000 2.498 123 A HA -0.004 4.316 4.320 -0.000 0.000 0.239 123 A C -0.206 177.415 177.584 0.062 0.000 1.068 123 A CA 0.133 52.169 52.037 -0.001 0.000 0.766 123 A CB -0.042 18.945 19.000 -0.021 0.000 1.003 123 A HN 0.647 nan 8.150 nan 0.000 0.497 124 D N 1.524 121.987 120.400 0.106 0.000 2.343 124 D HA 0.103 4.743 4.640 -0.000 0.000 0.255 124 D C 0.423 176.807 176.300 0.140 0.000 1.187 124 D CA -0.138 53.966 54.000 0.174 0.000 0.875 124 D CB 0.909 41.889 40.800 0.300 0.000 1.136 124 D HN 0.544 nan 8.370 nan 0.000 0.469 125 D N 3.953 124.425 120.400 0.120 0.000 2.363 125 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 125 D C 1.231 177.596 176.300 0.107 0.000 1.020 125 D CA -0.038 54.016 54.000 0.089 0.000 0.892 125 D CB -0.531 40.303 40.800 0.057 0.000 0.900 125 D HN 0.579 nan 8.370 nan 0.000 0.531 126 L N -1.484 119.846 121.223 0.178 0.000 4.040 126 L HA -0.232 4.108 4.340 -0.000 0.000 0.410 126 L C 1.309 178.218 176.870 0.065 0.000 1.187 126 L CA 0.227 55.130 54.840 0.105 0.000 0.956 126 L CB -2.216 39.867 42.059 0.041 0.000 2.022 126 L HN 0.432 nan 8.230 nan 0.000 0.897 127 G N -0.578 108.324 108.800 0.170 0.000 2.159 127 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 127 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 127 G C 0.547 175.476 174.900 0.047 0.000 0.977 127 G CA 0.542 45.709 45.100 0.111 0.000 0.652 127 G HN 0.508 nan 8.290 nan 0.000 0.531 128 K N 0.187 120.613 120.400 0.044 0.000 2.498 128 K HA 0.351 4.671 4.320 -0.000 0.000 0.207 128 K C 1.982 178.595 176.600 0.021 0.000 1.033 128 K CA 0.312 56.613 56.287 0.023 0.000 1.138 128 K CB 0.684 33.195 32.500 0.018 0.000 0.860 128 K HN 0.265 nan 8.250 nan 0.000 0.490 129 G N 0.287 109.102 108.800 0.024 0.000 2.777 129 G HA2 0.070 4.030 3.960 -0.000 0.000 0.211 129 G HA3 0.070 4.030 3.960 -0.000 0.000 0.211 129 G C 0.971 175.877 174.900 0.010 0.000 1.149 129 G CA 0.369 45.479 45.100 0.017 0.000 0.785 129 G HN 0.378 nan 8.290 nan 0.000 0.536 130 G N 0.089 108.895 108.800 0.009 0.000 2.143 130 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 130 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 130 G C 0.087 174.988 174.900 0.002 0.000 0.991 130 G CA 0.540 45.643 45.100 0.004 0.000 0.689 130 G HN 1.085 nan 8.290 nan 0.000 0.522 131 N N -1.409 117.292 118.700 0.002 0.000 2.629 131 N HA 0.499 5.239 4.740 -0.000 0.000 0.279 131 N C 0.597 176.104 175.510 -0.005 0.000 1.344 131 N CA -0.431 52.617 53.050 -0.002 0.000 0.789 131 N CB 0.698 39.183 38.487 -0.003 0.000 1.508 131 N HN 0.044 nan 8.380 nan 0.000 0.516 132 E N -0.503 119.692 120.200 -0.008 0.000 2.110 132 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 132 E C 0.784 177.370 176.600 -0.023 0.000 0.988 132 E CA 1.159 57.552 56.400 -0.012 0.000 0.804 132 E CB 0.119 29.812 29.700 -0.012 0.000 0.745 132 E HN 0.668 nan 8.360 nan 0.000 0.458 133 E N 0.297 120.480 120.200 -0.029 0.000 2.110 133 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 133 E C 1.916 178.474 176.600 -0.069 0.000 0.988 133 E CA 1.304 57.673 56.400 -0.051 0.000 0.804 133 E CB -0.366 29.310 29.700 -0.040 0.000 0.745 133 E HN 0.120 nan 8.360 nan 0.000 0.458 134 S N -0.996 114.684 115.700 -0.034 0.000 2.383 134 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 134 S C 1.766 176.378 174.600 0.020 0.000 1.030 134 S CA 1.929 60.123 58.200 -0.011 0.000 1.002 134 S CB -0.585 62.626 63.200 0.018 0.000 0.829 134 S HN 0.549 nan 8.310 nan 0.000 0.467 135 T N -1.810 112.753 114.554 0.015 0.000 3.188 135 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 135 T C 1.175 175.900 174.700 0.041 0.000 1.077 135 T CA -0.165 61.961 62.100 0.043 0.000 0.967 135 T CB 0.193 69.069 68.868 0.014 0.000 1.006 135 T HN 0.327 nan 8.240 nan 0.000 0.552 136 K N 1.059 121.438 120.400 -0.036 0.000 2.309 136 K HA 0.109 4.429 4.320 -0.000 0.000 0.210 136 K C 2.171 178.579 176.600 -0.321 0.000 1.114 136 K CA 1.099 57.342 56.287 -0.074 0.000 0.912 136 K CB 0.390 32.828 32.500 -0.104 0.000 1.198 136 K HN 0.391 nan 8.250 nan 0.000 0.471 137 T N -3.276 111.000 114.554 -0.463 0.000 2.975 137 T HA 0.216 4.566 4.350 -0.000 0.000 0.257 137 T C 1.251 175.523 174.700 -0.715 0.000 1.003 137 T CA 0.510 62.210 62.100 -0.667 0.000 0.932 137 T CB 1.011 69.664 68.868 -0.359 0.000 1.087 137 T HN 0.343 nan 8.240 nan 0.000 0.512 138 G N 2.637 111.067 108.800 -0.617 0.000 2.155 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G C 0.384 175.245 174.900 -0.065 0.000 0.983 138 G CA 0.115 45.084 45.100 -0.218 0.000 0.676 138 G HN 0.635 nan 8.290 nan 0.000 0.528 139 N N -2.130 116.514 118.700 -0.092 0.000 2.735 139 N HA -0.260 4.480 4.740 -0.000 0.000 0.248 139 N C 1.360 176.874 175.510 0.007 0.000 1.083 139 N CA 1.485 54.517 53.050 -0.029 0.000 0.703 139 N CB -1.353 37.131 38.487 -0.005 0.000 1.005 139 N HN 1.556 nan 8.380 nan 0.000 0.550 140 A N -0.234 122.582 122.820 -0.007 0.000 2.208 140 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 140 A C 1.550 179.221 177.584 0.146 0.000 1.161 140 A CA 1.603 53.668 52.037 0.047 0.000 0.782 140 A CB -0.116 18.866 19.000 -0.031 0.000 0.816 140 A HN 1.216 nan 8.150 nan 0.000 0.477 141 G N -0.425 108.459 108.800 0.140 0.000 2.593 141 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.237 141 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.237 141 G C 0.341 175.432 174.900 0.317 0.000 1.312 141 G CA 0.205 45.416 45.100 0.185 0.000 0.896 141 G HN 1.713 nan 8.290 nan 0.000 0.574 142 S N -0.400 115.431 115.700 0.219 0.000 2.608 142 S HA 0.562 5.032 4.470 -0.000 0.000 0.261 142 S C 0.487 175.151 174.600 0.107 0.000 1.314 142 S CA 0.271 58.567 58.200 0.160 0.000 0.992 142 S CB 0.927 64.178 63.200 0.085 0.000 0.935 142 S HN 0.820 nan 8.310 nan 0.000 0.564 143 R N 1.356 121.828 120.500 -0.046 0.000 2.205 143 R HA 0.332 4.672 4.340 -0.000 0.000 0.342 143 R C 0.496 176.716 176.300 -0.133 0.000 1.058 143 R CA -0.295 55.653 56.100 -0.253 0.000 0.904 143 R CB 0.310 30.449 30.300 -0.268 0.000 1.089 143 R HN 0.638 nan 8.270 nan 0.000 0.471 144 L N 1.355 122.511 121.223 -0.111 0.000 2.162 144 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 144 L C 0.842 177.672 176.870 -0.067 0.000 1.086 144 L CA 0.649 55.454 54.840 -0.058 0.000 0.778 144 L CB 0.052 42.088 42.059 -0.039 0.000 0.928 144 L HN 0.606 nan 8.230 nan 0.000 0.446 145 A N -0.770 122.000 122.820 -0.084 0.000 2.604 145 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 145 A C -1.491 176.047 177.584 -0.077 0.000 1.067 145 A CA 0.021 52.019 52.037 -0.065 0.000 0.683 145 A CB 1.511 20.486 19.000 -0.042 0.000 1.281 145 A HN 0.045 nan 8.150 nan 0.000 0.407 146 A N -0.175 122.606 122.820 -0.064 0.000 2.587 146 A HA 0.986 5.306 4.320 -0.000 0.000 0.293 146 A C -0.267 177.293 177.584 -0.040 0.000 1.087 146 A CA -0.151 51.844 52.037 -0.069 0.000 0.692 146 A CB 1.659 20.598 19.000 -0.102 0.000 1.291 146 A HN 2.498 nan 8.150 nan 0.000 0.407 147 G N -0.426 108.355 108.800 -0.031 0.000 2.759 147 G HA2 0.582 4.542 3.960 -0.000 0.000 0.297 147 G HA3 0.582 4.542 3.960 -0.000 0.000 0.297 147 G C -1.204 173.683 174.900 -0.021 0.000 1.434 147 G CA -0.435 44.654 45.100 -0.018 0.000 0.980 147 G HN 1.079 nan 8.290 nan 0.000 0.531 148 V N 2.405 122.304 119.914 -0.025 0.000 2.572 148 V HA 0.184 4.304 4.120 -0.000 0.000 0.291 148 V C 0.658 176.723 176.094 -0.049 0.000 1.039 148 V CA -0.074 62.203 62.300 -0.039 0.000 1.055 148 V CB 1.070 32.872 31.823 -0.034 0.000 0.969 148 V HN 0.549 nan 8.190 nan 0.000 0.482 149 I N 4.750 125.263 120.570 -0.094 0.000 2.363 149 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 149 I C 0.999 177.040 176.117 -0.127 0.000 1.075 149 I CA 0.517 61.732 61.300 -0.142 0.000 1.333 149 I CB 0.509 38.319 38.000 -0.318 0.000 1.415 149 I HN 0.735 nan 8.210 nan 0.000 0.502 150 G N 6.514 115.269 108.800 -0.075 0.000 2.441 150 G HA2 0.655 4.615 3.960 -0.000 0.000 0.334 150 G HA3 0.655 4.615 3.960 -0.000 0.000 0.334 150 G C -0.340 174.531 174.900 -0.048 0.000 1.161 150 G CA -0.817 44.249 45.100 -0.057 0.000 0.935 150 G HN 0.476 nan 8.290 nan 0.000 0.488 151 I N 1.251 121.798 120.570 -0.039 0.000 2.598 151 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 151 I C 0.942 177.057 176.117 -0.004 0.000 1.140 151 I CA 0.281 61.567 61.300 -0.022 0.000 1.420 151 I CB 0.876 38.866 38.000 -0.018 0.000 1.387 151 I HN 0.514 nan 8.210 nan 0.000 0.553 152 A N 6.423 129.249 122.820 0.011 0.000 2.344 152 A HA 0.790 5.110 4.320 -0.000 0.000 0.307 152 A C -0.667 176.935 177.584 0.029 0.000 1.151 152 A CA -0.617 51.432 52.037 0.020 0.000 0.842 152 A CB 1.491 20.506 19.000 0.024 0.000 1.350 152 A HN 0.731 nan 8.150 nan 0.000 0.459 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481