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 3gzo_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA 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 0.031 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 -0.000 0.000 0.831 2 T N -1.514 113.066 114.554 0.044 0.000 3.037 2 T HA 0.337 4.687 4.350 0.000 0.000 0.252 2 T C 0.538 175.295 174.700 0.095 0.000 1.073 2 T CA 0.856 62.995 62.100 0.066 0.000 1.091 2 T CB -0.175 68.731 68.868 0.063 0.000 0.935 2 T HN 0.592 nan 8.240 nan 0.000 0.488 3 K N 0.574 121.023 120.400 0.082 0.000 2.426 3 K HA 0.801 5.121 4.320 0.000 0.000 0.251 3 K C -1.289 175.350 176.600 0.065 0.000 0.941 3 K CA -0.899 55.452 56.287 0.107 0.000 0.808 3 K CB 2.560 35.128 32.500 0.113 0.000 1.265 3 K HN 0.251 nan 8.250 nan 0.000 0.432 4 A N 1.223 124.099 122.820 0.093 0.000 2.532 4 A HA 0.867 5.187 4.320 0.000 0.000 0.290 4 A C -1.628 176.031 177.584 0.126 0.000 1.143 4 A CA -0.727 51.325 52.037 0.026 0.000 0.728 4 A CB 2.038 20.930 19.000 -0.179 0.000 1.317 4 A HN 0.409 nan 8.150 nan 0.000 0.414 5 V N -1.065 118.894 119.914 0.075 0.000 3.178 5 V HA 0.685 4.805 4.120 0.000 0.000 0.302 5 V C -1.624 174.519 176.094 0.081 0.000 1.262 5 V CA -0.165 62.192 62.300 0.095 0.000 1.030 5 V CB 1.942 33.766 31.823 0.003 0.000 1.074 5 V HN 1.838 nan 8.190 nan 0.000 0.438 6 C N 4.725 124.079 119.300 0.090 0.000 2.607 6 C HA 0.731 5.191 4.460 0.000 0.000 0.350 6 C C -0.960 174.045 174.990 0.025 0.000 1.101 6 C CA -0.360 58.700 59.018 0.069 0.000 1.282 6 C CB 0.604 28.438 27.740 0.157 0.000 1.825 6 C HN 0.824 nan 8.230 nan 0.000 0.460 7 V N 7.124 127.040 119.914 0.004 0.000 2.385 7 V HA 0.367 4.487 4.120 0.000 0.000 0.269 7 V C -0.135 175.955 176.094 -0.006 0.000 1.043 7 V CA -0.321 61.976 62.300 -0.006 0.000 0.906 7 V CB 0.992 32.807 31.823 -0.012 0.000 0.995 7 V HN 0.669 nan 8.190 nan 0.000 0.467 8 L N 6.741 127.962 121.223 -0.004 0.000 2.276 8 L HA 0.554 4.894 4.340 0.000 0.000 0.286 8 L C 0.161 177.020 176.870 -0.018 0.000 1.061 8 L CA 0.166 55.002 54.840 -0.006 0.000 0.807 8 L CB 0.872 42.938 42.059 0.010 0.000 1.177 8 L HN 0.630 nan 8.230 nan 0.000 0.429 9 K N 1.474 121.859 120.400 -0.025 0.000 2.508 9 K HA 0.873 5.193 4.320 0.000 0.000 0.260 9 K C -0.402 176.177 176.600 -0.034 0.000 0.949 9 K CA -0.883 55.388 56.287 -0.027 0.000 0.834 9 K CB 2.585 35.071 32.500 -0.023 0.000 1.365 9 K HN 0.695 nan 8.250 nan 0.000 0.437 10 G N -0.173 108.608 108.800 -0.032 0.000 2.827 10 G HA2 0.170 4.130 3.960 0.000 0.000 0.296 10 G HA3 0.170 4.130 3.960 0.000 0.000 0.296 10 G C -0.629 174.255 174.900 -0.026 0.000 1.362 10 G CA -0.449 44.630 45.100 -0.035 0.000 0.809 10 G HN 0.493 nan 8.290 nan 0.000 0.522 11 D N -0.404 119.981 120.400 -0.024 0.000 2.234 11 D HA 0.095 4.735 4.640 0.000 0.000 0.205 11 D C 1.713 178.005 176.300 -0.013 0.000 0.962 11 D CA 1.291 55.281 54.000 -0.016 0.000 0.855 11 D CB 0.103 40.895 40.800 -0.013 0.000 0.951 11 D HN 0.425 nan 8.370 nan 0.000 0.500 12 G N 0.649 109.440 108.800 -0.015 0.000 2.773 12 G HA2 0.285 4.245 3.960 0.000 0.000 0.186 12 G HA3 0.285 4.245 3.960 0.000 0.000 0.186 12 G C -1.680 173.210 174.900 -0.016 0.000 1.411 12 G CA -0.392 44.701 45.100 -0.012 0.000 1.054 12 G HN -0.019 nan 8.290 nan 0.000 0.579 13 P HA 0.199 nan 4.420 nan 0.000 0.255 13 P C 0.058 177.342 177.300 -0.027 0.000 1.248 13 P CA -0.140 62.949 63.100 -0.018 0.000 0.807 13 P CB 0.341 32.032 31.700 -0.014 0.000 1.150 14 V N 2.555 122.448 119.914 -0.036 0.000 2.470 14 V HA 0.193 4.313 4.120 0.000 0.000 0.276 14 V C 0.470 176.540 176.094 -0.041 0.000 1.040 14 V CA 0.267 62.537 62.300 -0.051 0.000 1.008 14 V CB -0.021 31.760 31.823 -0.071 0.000 0.990 14 V HN 0.286 nan 8.190 nan 0.000 0.477 15 Q N 4.086 123.863 119.800 -0.038 0.000 2.482 15 Q HA 0.865 5.205 4.340 0.000 0.000 0.286 15 Q C -0.528 175.456 176.000 -0.028 0.000 1.007 15 Q CA -0.651 55.135 55.803 -0.029 0.000 0.801 15 Q CB 2.698 31.421 28.738 -0.024 0.000 1.455 15 Q HN 0.857 nan 8.270 nan 0.000 0.398 16 G N 0.440 109.228 108.800 -0.021 0.000 2.320 16 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 16 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 16 G C -1.887 172.999 174.900 -0.023 0.000 1.306 16 G CA -0.880 44.206 45.100 -0.024 0.000 0.836 16 G HN 0.595 nan 8.290 nan 0.000 0.517 17 I N 0.730 121.277 120.570 -0.039 0.000 2.466 17 I HA 0.476 4.646 4.170 0.000 0.000 0.289 17 I C -0.781 175.271 176.117 -0.108 0.000 1.026 17 I CA -0.879 60.386 61.300 -0.059 0.000 1.078 17 I CB 1.986 39.947 38.000 -0.064 0.000 1.249 17 I HN 0.193 nan 8.210 nan 0.000 0.429 18 I N 5.160 125.663 120.570 -0.111 0.000 2.436 18 I HA 0.342 4.512 4.170 0.000 0.000 0.289 18 I C -0.474 175.436 176.117 -0.345 0.000 1.010 18 I CA -0.670 60.493 61.300 -0.228 0.000 1.098 18 I CB 1.622 39.564 38.000 -0.097 0.000 1.266 18 I HN 0.584 nan 8.210 nan 0.000 0.434 19 N N 5.660 123.919 118.700 -0.734 0.000 2.487 19 N HA 0.642 5.382 4.740 0.000 0.000 0.292 19 N C -1.262 173.769 175.510 -0.797 0.000 1.108 19 N CA -0.293 52.247 53.050 -0.851 0.000 0.956 19 N CB 1.338 38.786 38.487 -1.731 0.000 1.176 19 N HN 0.223 nan 8.380 nan 0.000 0.484 20 F N 0.181 119.950 119.950 -0.302 0.000 2.551 20 F HA 0.449 4.976 4.527 0.000 0.000 0.316 20 F C 0.145 176.012 175.800 0.112 0.000 1.089 20 F CA -0.781 57.202 58.000 -0.028 0.000 0.915 20 F CB 1.886 40.887 39.000 0.001 0.000 1.186 20 F HN 0.359 nan 8.300 nan 0.000 0.456 21 E N 2.137 122.607 120.200 0.450 0.000 2.275 21 E HA 0.335 4.685 4.350 0.000 0.000 0.270 21 E C -1.782 174.969 176.600 0.251 0.000 0.882 21 E CA -0.700 55.915 56.400 0.358 0.000 0.758 21 E CB 2.032 31.997 29.700 0.441 0.000 1.195 21 E HN 0.730 nan 8.360 nan 0.000 0.419 22 Q N 4.185 124.091 119.800 0.177 0.000 2.303 22 Q HA 0.275 4.615 4.340 0.000 0.000 0.267 22 Q C -0.221 175.834 176.000 0.092 0.000 1.011 22 Q CA -0.376 55.503 55.803 0.127 0.000 0.740 22 Q CB 1.256 30.061 28.738 0.112 0.000 1.250 22 Q HN 0.550 nan 8.270 nan 0.000 0.458 23 K N 1.782 122.226 120.400 0.074 0.000 2.167 23 K HA 0.008 4.328 4.320 0.000 0.000 0.203 23 K C -0.342 176.283 176.600 0.043 0.000 1.052 23 K CA 0.979 57.299 56.287 0.054 0.000 0.956 23 K CB 0.413 32.937 32.500 0.041 0.000 0.735 23 K HN 0.530 nan 8.250 nan 0.000 0.451 24 E N -0.625 119.600 120.200 0.042 0.000 2.266 24 E HA 0.074 4.424 4.350 0.000 0.000 0.268 24 E C 0.267 176.888 176.600 0.035 0.000 0.879 24 E CA -0.325 56.095 56.400 0.033 0.000 0.762 24 E CB 1.933 31.649 29.700 0.026 0.000 1.199 24 E HN -0.014 nan 8.360 nan 0.000 0.422 25 S N 2.028 117.745 115.700 0.029 0.000 2.419 25 S HA -0.215 4.255 4.470 0.000 0.000 0.235 25 S C 1.156 175.772 174.600 0.027 0.000 1.019 25 S CA 1.581 59.798 58.200 0.028 0.000 0.982 25 S CB -0.297 62.916 63.200 0.021 0.000 0.789 25 S HN 0.659 nan 8.310 nan 0.000 0.490 26 N N 1.495 120.209 118.700 0.024 0.000 2.238 26 N HA 0.273 5.013 4.740 0.000 0.000 0.222 26 N C 0.376 175.901 175.510 0.026 0.000 1.133 26 N CA 0.197 53.260 53.050 0.021 0.000 0.854 26 N CB -0.141 38.353 38.487 0.013 0.000 1.041 26 N HN 0.425 nan 8.380 nan 0.000 0.510 27 G N 0.502 109.323 108.800 0.034 0.000 2.531 27 G HA2 0.572 4.532 3.960 0.000 0.000 0.313 27 G HA3 0.572 4.532 3.960 0.000 0.000 0.313 27 G C -2.834 172.097 174.900 0.051 0.000 1.238 27 G CA -1.444 43.679 45.100 0.038 0.000 0.994 27 G HN 0.057 nan 8.290 nan 0.000 0.493 28 P HA 0.268 nan 4.420 nan 0.000 0.269 28 P C -0.523 176.835 177.300 0.095 0.000 1.215 28 P CA -0.372 62.769 63.100 0.068 0.000 0.780 28 P CB 1.039 32.772 31.700 0.056 0.000 0.898 29 V N 3.021 123.011 119.914 0.126 0.000 2.398 29 V HA 0.241 4.361 4.120 0.000 0.000 0.286 29 V C 0.462 176.670 176.094 0.189 0.000 1.026 29 V CA -0.536 61.873 62.300 0.181 0.000 0.868 29 V CB 1.011 32.975 31.823 0.234 0.000 0.982 29 V HN 0.415 nan 8.190 nan 0.000 0.443 30 K N 3.443 123.974 120.400 0.218 0.000 2.234 30 K HA 0.634 4.954 4.320 0.000 0.000 0.282 30 K C -1.009 175.792 176.600 0.334 0.000 1.039 30 K CA -0.391 56.040 56.287 0.239 0.000 0.928 30 K CB 1.701 34.308 32.500 0.178 0.000 1.039 30 K HN 0.462 nan 8.250 nan 0.000 0.470 31 V N 4.011 124.067 119.914 0.236 0.000 2.483 31 V HA 0.546 4.666 4.120 0.000 0.000 0.297 31 V C -1.039 175.167 176.094 0.186 0.000 1.027 31 V CA -0.802 61.500 62.300 0.003 0.000 0.855 31 V CB 0.576 32.316 31.823 -0.137 0.000 0.995 31 V HN 0.971 nan 8.190 nan 0.000 0.424 32 W N 3.475 124.667 121.300 -0.180 0.000 3.146 32 W HA 0.905 5.565 4.660 -0.000 0.000 0.319 32 W C -0.252 176.208 176.519 -0.099 0.000 1.258 32 W CA -0.120 57.156 57.345 -0.116 0.000 1.189 32 W CB 1.104 30.519 29.460 -0.074 0.000 1.412 32 W HN 1.095 nan 8.180 nan 0.000 0.567 33 G N 0.355 109.138 108.800 -0.030 0.000 2.350 33 G HA2 0.416 4.376 3.960 0.000 0.000 0.282 33 G HA3 0.416 4.376 3.960 0.000 0.000 0.282 33 G C -1.766 173.111 174.900 -0.039 0.000 1.314 33 G CA -0.402 44.631 45.100 -0.111 0.000 0.915 33 G HN 1.057 nan 8.290 nan 0.000 0.499 34 S N -0.664 115.007 115.700 -0.048 0.000 2.519 34 S HA 0.768 5.238 4.470 0.000 0.000 0.309 34 S C -0.456 174.114 174.600 -0.049 0.000 1.100 34 S CA -0.639 57.539 58.200 -0.037 0.000 1.059 34 S CB 0.546 63.738 63.200 -0.013 0.000 1.008 34 S HN 0.624 nan 8.310 nan 0.000 0.478 35 I N 5.197 125.729 120.570 -0.063 0.000 2.433 35 I HA 0.489 4.659 4.170 0.000 0.000 0.292 35 I C -0.085 175.994 176.117 -0.063 0.000 1.001 35 I CA -0.730 60.533 61.300 -0.062 0.000 1.119 35 I CB 1.894 39.847 38.000 -0.079 0.000 1.289 35 I HN 0.574 nan 8.210 nan 0.000 0.438 36 K N 3.035 123.404 120.400 -0.053 0.000 2.306 36 K HA 0.813 5.133 4.320 0.000 0.000 0.236 36 K C 0.554 177.123 176.600 -0.052 0.000 1.013 36 K CA -0.633 55.626 56.287 -0.046 0.000 0.857 36 K CB 1.765 34.247 32.500 -0.030 0.000 1.214 36 K HN 0.729 nan 8.250 nan 0.000 0.449 37 G N 0.306 109.082 108.800 -0.041 0.000 2.143 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 37 G C -0.330 174.537 174.900 -0.055 0.000 0.991 37 G CA 0.169 45.247 45.100 -0.037 0.000 0.689 37 G HN 0.386 nan 8.290 nan 0.000 0.522 38 L N 1.742 122.915 121.223 -0.083 0.000 2.312 38 L HA 0.498 4.838 4.340 0.000 0.000 0.281 38 L C 1.537 178.414 176.870 0.013 0.000 1.070 38 L CA -0.257 54.497 54.840 -0.143 0.000 0.805 38 L CB 1.300 43.171 42.059 -0.313 0.000 1.174 38 L HN 0.382 nan 8.230 nan 0.000 0.434 39 T N -0.381 114.249 114.554 0.126 0.000 2.940 39 T HA 0.015 4.365 4.350 0.000 0.000 0.309 39 T C 0.188 175.022 174.700 0.224 0.000 1.056 39 T CA -0.619 61.583 62.100 0.169 0.000 1.137 39 T CB 0.713 69.678 68.868 0.161 0.000 0.976 39 T HN 0.658 nan 8.240 nan 0.000 0.547 40 E N 1.445 121.710 120.200 0.109 0.000 2.502 40 E HA 0.384 4.734 4.350 0.000 0.000 0.261 40 E C 0.789 177.425 176.600 0.059 0.000 0.974 40 E CA 0.826 57.273 56.400 0.079 0.000 0.936 40 E CB -0.561 29.163 29.700 0.039 0.000 0.926 40 E HN 1.155 nan 8.360 nan 0.000 0.459 41 G N 2.542 111.370 108.800 0.047 0.000 2.331 41 G HA2 -0.127 3.833 3.960 0.000 0.000 0.479 41 G HA3 -0.127 3.833 3.960 0.000 0.000 0.479 41 G C -1.063 173.803 174.900 -0.057 0.000 1.262 41 G CA -0.614 44.471 45.100 -0.025 0.000 1.029 41 G HN 0.555 nan 8.290 nan 0.000 0.487 42 L N 1.479 122.617 121.223 -0.141 0.000 2.349 42 L HA 0.527 4.867 4.340 0.000 0.000 0.275 42 L C 0.117 176.802 176.870 -0.308 0.000 1.115 42 L CA -0.567 54.200 54.840 -0.122 0.000 0.820 42 L CB 0.936 42.958 42.059 -0.061 0.000 1.135 42 L HN 0.522 nan 8.230 nan 0.000 0.445 43 H N 2.023 121.110 119.070 0.028 0.000 2.689 43 H HA 0.232 4.788 4.556 0.000 0.000 0.346 43 H C 0.076 175.456 175.328 0.085 0.000 1.037 43 H CA -0.669 55.419 56.048 0.065 0.000 1.234 43 H CB 1.978 31.772 29.762 0.053 0.000 1.572 43 H HN 0.761 nan 8.280 nan 0.000 0.524 44 G N 1.594 110.521 108.800 0.213 0.000 2.474 44 G HA2 0.155 4.115 3.960 0.000 0.000 0.233 44 G HA3 0.155 4.115 3.960 0.000 0.000 0.233 44 G C -0.929 173.984 174.900 0.021 0.000 1.278 44 G CA 0.224 45.367 45.100 0.071 0.000 0.861 44 G HN 0.414 nan 8.290 nan 0.000 0.567 45 F N 2.153 121.717 119.950 -0.644 0.000 3.051 45 F HA 0.423 4.950 4.527 0.000 0.000 0.363 45 F C -0.537 175.031 175.800 -0.387 0.000 1.257 45 F CA -0.871 56.937 58.000 -0.321 0.000 1.126 45 F CB 0.933 39.875 39.000 -0.097 0.000 1.476 45 F HN 0.650 nan 8.300 nan 0.000 0.576 46 H N 2.637 121.681 119.070 -0.045 0.000 2.928 46 H HA 0.699 5.255 4.556 -0.000 0.000 0.371 46 H C -1.237 174.051 175.328 -0.067 0.000 1.186 46 H CA -1.463 54.511 56.048 -0.123 0.000 1.134 46 H CB 2.260 31.796 29.762 -0.376 0.000 1.824 46 H HN 0.183 nan 8.280 nan 0.000 0.554 47 V N 2.867 122.829 119.914 0.080 0.000 2.406 47 V HA 0.109 4.229 4.120 0.000 0.000 0.272 47 V C 0.190 176.357 176.094 0.122 0.000 1.043 47 V CA -0.367 61.992 62.300 0.098 0.000 0.915 47 V CB 0.192 32.068 31.823 0.088 0.000 0.988 47 V HN 0.718 nan 8.190 nan 0.000 0.466 48 H N 2.681 121.763 119.070 0.019 0.000 2.508 48 H HA 0.230 4.786 4.556 -0.000 0.000 0.344 48 H C 0.867 176.144 175.328 -0.085 0.000 1.192 48 H CA -0.425 55.646 56.048 0.038 0.000 1.290 48 H CB 2.197 32.007 29.762 0.080 0.000 1.571 48 H HN 0.740 nan 8.280 nan 0.000 0.555 49 E N 1.560 121.703 120.200 -0.095 0.000 2.106 49 E HA -0.096 4.254 4.350 0.000 0.000 0.192 49 E C -0.496 175.730 176.600 -0.622 0.000 0.984 49 E CA 0.997 57.125 56.400 -0.454 0.000 0.806 49 E CB 0.279 29.480 29.700 -0.830 0.000 0.750 49 E HN 0.247 nan 8.360 nan 0.000 0.458 50 F N -0.829 119.132 119.950 0.018 0.000 2.480 50 F HA 0.431 4.958 4.527 0.000 0.000 0.329 50 F C 0.984 176.758 175.800 -0.043 0.000 1.091 50 F CA -0.818 57.166 58.000 -0.027 0.000 0.972 50 F CB 1.805 40.801 39.000 -0.005 0.000 1.150 50 F HN -0.149 nan 8.300 nan 0.000 0.467 51 G N 0.813 109.684 108.800 0.119 0.000 3.530 51 G HA2 0.048 4.008 3.960 0.000 0.000 0.269 51 G HA3 0.048 4.008 3.960 0.000 0.000 0.269 51 G C -0.651 174.274 174.900 0.042 0.000 1.314 51 G CA -0.099 45.021 45.100 0.033 0.000 1.441 51 G HN 0.499 nan 8.290 nan 0.000 0.595 52 D N 0.400 120.848 120.400 0.079 0.000 2.427 52 D HA 0.175 4.815 4.640 0.000 0.000 0.226 52 D C 0.113 176.423 176.300 0.017 0.000 1.076 52 D CA -0.637 53.382 54.000 0.031 0.000 0.849 52 D CB 0.679 41.482 40.800 0.004 0.000 1.052 52 D HN -0.035 nan 8.370 nan 0.000 0.515 53 N N 1.934 120.632 118.700 -0.003 0.000 2.328 53 N HA -0.001 4.739 4.740 0.000 0.000 0.247 53 N C 1.347 176.848 175.510 -0.016 0.000 1.165 53 N CA 0.078 53.121 53.050 -0.011 0.000 0.873 53 N CB 0.754 39.230 38.487 -0.019 0.000 1.125 53 N HN 0.489 nan 8.380 nan 0.000 0.513 54 T N -2.605 111.939 114.554 -0.018 0.000 2.867 54 T HA -0.023 4.327 4.350 0.000 0.000 0.268 54 T C 1.324 176.013 174.700 -0.018 0.000 1.057 54 T CA 0.878 62.966 62.100 -0.021 0.000 1.136 54 T CB 0.026 68.878 68.868 -0.027 0.000 0.874 54 T HN 0.113 nan 8.240 nan 0.000 0.466 55 A N 0.780 123.591 122.820 -0.016 0.000 2.842 55 A HA 0.729 5.049 4.320 0.000 0.000 0.298 55 A C 1.350 178.927 177.584 -0.013 0.000 1.293 55 A CA 0.097 52.126 52.037 -0.013 0.000 0.959 55 A CB -1.110 17.884 19.000 -0.009 0.000 1.119 55 A HN 1.140 nan 8.150 nan 0.000 0.564 56 G N -0.759 108.031 108.800 -0.017 0.000 2.528 56 G HA2 -0.349 3.611 3.960 0.000 0.000 0.262 56 G HA3 -0.349 3.611 3.960 0.000 0.000 0.262 56 G C 1.064 175.945 174.900 -0.031 0.000 1.200 56 G CA 0.102 45.188 45.100 -0.024 0.000 0.951 56 G HN 0.771 nan 8.290 nan 0.000 0.566 57 C N 0.622 119.894 119.300 -0.047 0.000 2.468 57 C HA 0.155 4.615 4.460 0.000 0.000 0.277 57 C C 3.150 178.108 174.990 -0.054 0.000 1.400 57 C CA 1.857 60.828 59.018 -0.079 0.000 1.770 57 C CB -1.525 26.141 27.740 -0.123 0.000 1.905 57 C HN 0.844 nan 8.230 nan 0.000 0.519 58 T N 1.694 116.236 114.554 -0.021 0.000 2.759 58 T HA -0.156 4.194 4.350 0.000 0.000 0.269 58 T C 1.798 176.523 174.700 0.042 0.000 1.042 58 T CA 2.029 64.136 62.100 0.012 0.000 1.140 58 T CB -0.364 68.511 68.868 0.012 0.000 0.864 58 T HN 0.755 nan 8.240 nan 0.000 0.455 59 S N 1.234 116.953 115.700 0.033 0.000 2.603 59 S HA 0.378 4.848 4.470 0.000 0.000 0.220 59 S C 2.088 176.768 174.600 0.134 0.000 0.967 59 S CA 0.296 58.529 58.200 0.054 0.000 0.920 59 S CB -0.239 62.966 63.200 0.009 0.000 0.773 59 S HN 0.501 nan 8.310 nan 0.000 0.529 60 A N 1.524 124.418 122.820 0.125 0.000 2.209 60 A HA 0.489 4.809 4.320 0.000 0.000 0.212 60 A C 1.599 179.384 177.584 0.336 0.000 1.158 60 A CA 0.626 52.776 52.037 0.189 0.000 0.742 60 A CB -1.301 17.721 19.000 0.037 0.000 0.790 60 A HN 1.282 nan 8.150 nan 0.000 0.472 61 G N -0.829 108.187 108.800 0.359 0.000 2.645 61 G HA2 -0.168 3.792 3.960 0.000 0.000 0.239 61 G HA3 -0.168 3.792 3.960 0.000 0.000 0.239 61 G C -2.538 172.562 174.900 0.333 0.000 1.331 61 G CA -0.185 45.142 45.100 0.377 0.000 0.890 61 G HN 0.475 nan 8.290 nan 0.000 0.572 62 P HA 0.298 nan 4.420 nan 0.000 0.293 62 P C 0.004 177.256 177.300 -0.080 0.000 1.304 62 P CA -0.534 62.598 63.100 0.054 0.000 0.767 62 P CB 0.179 31.837 31.700 -0.069 0.000 1.247 63 H N -1.010 117.786 119.070 -0.458 0.000 3.001 63 H HA -0.021 4.535 4.556 -0.000 0.000 0.334 63 H C 0.007 175.154 175.328 -0.302 0.000 1.034 63 H CA -0.519 55.229 56.048 -0.499 0.000 1.420 63 H CB -0.073 29.448 29.762 -0.400 0.000 1.405 63 H HN 0.285 nan 8.280 nan 0.000 0.593 64 F N 3.830 123.665 119.950 -0.193 0.000 2.571 64 F HA -0.029 4.498 4.527 0.000 0.000 0.384 64 F C 0.294 176.020 175.800 -0.124 0.000 1.058 64 F CA -0.429 57.470 58.000 -0.169 0.000 1.200 64 F CB -0.012 38.921 39.000 -0.111 0.000 1.077 64 F HN 0.483 nan 8.300 nan 0.000 0.558 65 N N 7.794 126.216 118.700 -0.463 0.000 2.664 65 N HA 0.317 5.057 4.740 0.000 0.000 0.287 65 N C -2.234 173.066 175.510 -0.351 0.000 1.869 65 N CA -1.530 51.283 53.050 -0.396 0.000 0.832 65 N CB 0.430 38.705 38.487 -0.353 0.000 1.293 65 N HN 0.230 nan 8.380 nan 0.000 0.498 66 P HA -0.018 nan 4.420 nan 0.000 0.223 66 P C 0.890 178.148 177.300 -0.071 0.000 1.151 66 P CA 0.742 63.715 63.100 -0.213 0.000 0.787 66 P CB 0.541 32.210 31.700 -0.053 0.000 0.788 67 L N -1.014 120.144 121.223 -0.109 0.000 2.611 67 L HA 0.163 4.503 4.340 0.000 0.000 0.229 67 L C 0.244 177.095 176.870 -0.031 0.000 1.137 67 L CA -0.102 54.707 54.840 -0.052 0.000 0.901 67 L CB -0.614 41.408 42.059 -0.062 0.000 1.098 67 L HN -0.171 nan 8.230 nan 0.000 0.456 68 S N 1.078 116.757 115.700 -0.035 0.000 3.484 68 S HA -0.174 4.296 4.470 0.000 0.000 0.384 68 S C 0.325 174.937 174.600 0.020 0.000 0.932 68 S CA 0.699 58.894 58.200 -0.008 0.000 1.293 68 S CB -0.931 62.264 63.200 -0.008 0.000 0.919 68 S HN 0.494 nan 8.310 nan 0.000 0.540 69 R N 0.200 120.739 120.500 0.064 0.000 2.960 69 R HA 0.539 4.879 4.340 0.000 0.000 0.249 69 R C -0.045 176.303 176.300 0.080 0.000 1.192 69 R CA -1.141 54.985 56.100 0.043 0.000 1.035 69 R CB 1.036 31.333 30.300 -0.005 0.000 1.234 69 R HN 0.154 nan 8.270 nan 0.000 0.493 70 K N 0.617 121.000 120.400 -0.029 0.000 2.126 70 K HA 0.108 4.428 4.320 0.000 0.000 0.257 70 K C -0.259 176.099 176.600 -0.403 0.000 1.007 70 K CA -0.407 55.832 56.287 -0.079 0.000 0.928 70 K CB 0.579 33.047 32.500 -0.054 0.000 1.013 70 K HN 0.447 nan 8.250 nan 0.000 0.473 71 H N -0.450 118.239 119.070 -0.634 0.000 2.897 71 H HA 0.235 4.791 4.556 -0.000 0.000 0.347 71 H C 0.075 175.192 175.328 -0.352 0.000 1.068 71 H CA 1.079 56.645 56.048 -0.803 0.000 1.426 71 H CB 0.564 30.093 29.762 -0.388 0.000 1.410 71 H HN 0.653 nan 8.280 nan 0.000 0.597 72 G N 1.783 110.041 108.800 -0.904 0.000 2.870 72 G HA2 0.502 4.462 3.960 0.000 0.000 0.299 72 G HA3 0.502 4.462 3.960 0.000 0.000 0.299 72 G C -0.473 174.134 174.900 -0.489 0.000 1.324 72 G CA -0.555 44.242 45.100 -0.505 0.000 0.808 72 G HN 0.894 nan 8.290 nan 0.000 0.535 73 G N -0.849 107.828 108.800 -0.205 0.000 2.477 73 G HA2 0.540 4.500 3.960 0.000 0.000 0.304 73 G HA3 0.540 4.500 3.960 0.000 0.000 0.304 73 G C -1.274 173.583 174.900 -0.071 0.000 1.175 73 G CA -1.012 44.031 45.100 -0.095 0.000 0.907 73 G HN 0.292 nan 8.290 nan 0.000 0.509 74 P HA -0.115 nan 4.420 nan 0.000 0.216 74 P C 1.360 178.659 177.300 -0.001 0.000 1.150 74 P CA 1.349 64.457 63.100 0.012 0.000 0.843 74 P CB 0.233 31.963 31.700 0.050 0.000 0.787 75 K N -1.137 119.260 120.400 -0.005 0.000 2.459 75 K HA 0.032 4.352 4.320 0.000 0.000 0.193 75 K C 0.241 176.829 176.600 -0.020 0.000 1.030 75 K CA 0.285 56.569 56.287 -0.006 0.000 1.026 75 K CB -0.213 32.286 32.500 -0.002 0.000 0.809 75 K HN 0.264 nan 8.250 nan 0.000 0.504 76 D N 1.218 121.595 120.400 -0.038 0.000 2.313 76 D HA -0.009 4.631 4.640 0.000 0.000 0.247 76 D C 0.755 177.026 176.300 -0.049 0.000 1.094 76 D CA 0.083 54.053 54.000 -0.049 0.000 0.925 76 D CB 1.646 42.401 40.800 -0.075 0.000 1.188 76 D HN 0.067 nan 8.370 nan 0.000 0.430 77 E N 0.602 120.776 120.200 -0.043 0.000 2.112 77 E HA -0.153 4.197 4.350 0.000 0.000 0.190 77 E C 0.021 176.588 176.600 -0.056 0.000 0.979 77 E CA 0.418 56.794 56.400 -0.041 0.000 0.814 77 E CB 0.299 29.981 29.700 -0.031 0.000 0.762 77 E HN 0.241 nan 8.360 nan 0.000 0.460 78 E N 1.241 121.402 120.200 -0.065 0.000 1.944 78 E HA 0.051 4.401 4.350 0.000 0.000 0.272 78 E C -0.946 175.571 176.600 -0.139 0.000 1.195 78 E CA -0.007 56.342 56.400 -0.084 0.000 0.926 78 E CB -0.002 29.655 29.700 -0.072 0.000 1.051 78 E HN 0.201 nan 8.360 nan 0.000 0.404 79 R N 1.894 122.302 120.500 -0.154 0.000 2.712 79 R HA 0.407 4.747 4.340 0.000 0.000 0.272 79 R C -0.910 175.289 176.300 -0.168 0.000 1.032 79 R CA -0.968 54.984 56.100 -0.246 0.000 0.874 79 R CB 0.574 30.760 30.300 -0.190 0.000 1.256 79 R HN 0.352 nan 8.270 nan 0.000 0.468 80 H N -0.069 118.944 119.070 -0.096 0.000 2.707 80 H HA 0.088 4.644 4.556 0.000 0.000 0.359 80 H C 1.124 176.393 175.328 -0.097 0.000 1.113 80 H CA -0.553 55.443 56.048 -0.086 0.000 1.422 80 H CB 1.561 31.317 29.762 -0.009 0.000 1.443 80 H HN 0.285 nan 8.280 nan 0.000 0.591 81 V N 2.683 122.577 119.914 -0.033 0.000 2.380 81 V HA -0.239 3.881 4.120 0.000 0.000 0.251 81 V C 2.309 178.446 176.094 0.072 0.000 1.063 81 V CA 2.367 64.640 62.300 -0.046 0.000 1.055 81 V CB -0.723 30.979 31.823 -0.201 0.000 0.657 81 V HN 1.087 nan 8.190 nan 0.000 0.455 82 G N -0.748 108.118 108.800 0.111 0.000 2.776 82 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 82 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 82 G C 0.215 175.180 174.900 0.108 0.000 1.145 82 G CA -0.008 45.181 45.100 0.149 0.000 0.791 82 G HN 0.462 nan 8.290 nan 0.000 0.530 83 D N 0.811 121.271 120.400 0.100 0.000 2.435 83 D HA 0.200 4.840 4.640 0.000 0.000 0.230 83 D C 1.228 177.612 176.300 0.140 0.000 1.215 83 D CA -0.040 54.020 54.000 0.101 0.000 0.947 83 D CB 1.018 41.761 40.800 -0.096 0.000 1.048 83 D HN 0.132 nan 8.370 nan 0.000 0.512 84 L N 1.116 122.476 121.223 0.227 0.000 2.628 84 L HA 0.223 4.563 4.340 0.000 0.000 0.229 84 L C 1.537 178.551 176.870 0.241 0.000 1.137 84 L CA -0.166 54.807 54.840 0.222 0.000 0.909 84 L CB -0.387 41.827 42.059 0.258 0.000 1.137 84 L HN 0.512 nan 8.230 nan 0.000 0.470 85 G N 0.818 109.767 108.800 0.248 0.000 2.498 85 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 85 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 85 G C -0.282 174.736 174.900 0.197 0.000 1.170 85 G CA -0.462 44.759 45.100 0.202 0.000 0.944 85 G HN 0.261 nan 8.290 nan 0.000 0.567 86 N N -0.101 118.677 118.700 0.130 0.000 2.404 86 N HA 0.672 5.412 4.740 0.000 0.000 0.297 86 N C -0.066 175.444 175.510 -0.001 0.000 1.163 86 N CA 0.313 53.415 53.050 0.088 0.000 0.864 86 N CB 2.063 40.588 38.487 0.063 0.000 1.247 86 N HN 1.370 nan 8.380 nan 0.000 0.510 87 V N -1.823 118.051 119.914 -0.066 0.000 2.769 87 V HA 0.707 4.827 4.120 0.000 0.000 0.312 87 V C -0.111 175.959 176.094 -0.039 0.000 1.061 87 V CA -0.522 61.672 62.300 -0.178 0.000 0.931 87 V CB 1.650 33.169 31.823 -0.507 0.000 1.010 87 V HN 0.527 nan 8.190 nan 0.000 0.433 88 T N 3.400 117.929 114.554 -0.041 0.000 2.779 88 T HA 0.788 5.138 4.350 0.000 0.000 0.280 88 T C 0.078 174.790 174.700 0.020 0.000 0.987 88 T CA 0.125 62.234 62.100 0.015 0.000 0.966 88 T CB 1.343 70.209 68.868 -0.003 0.000 0.933 88 T HN 1.362 nan 8.240 nan 0.000 0.442 89 A N 3.206 126.076 122.820 0.083 0.000 2.306 89 A HA 0.673 4.993 4.320 0.000 0.000 0.314 89 A C 0.236 177.843 177.584 0.038 0.000 1.164 89 A CA -0.871 51.197 52.037 0.051 0.000 0.822 89 A CB 0.419 19.468 19.000 0.082 0.000 1.130 89 A HN 0.870 nan 8.150 nan 0.000 0.496 90 D N 0.665 121.074 120.400 0.016 0.000 2.478 90 D HA 0.142 4.782 4.640 0.000 0.000 0.274 90 D C 0.979 177.289 176.300 0.016 0.000 1.234 90 D CA -0.197 53.811 54.000 0.012 0.000 1.069 90 D CB 0.333 41.135 40.800 0.003 0.000 1.113 90 D HN 0.521 nan 8.370 nan 0.000 0.571 91 K N -1.278 119.129 120.400 0.011 0.000 2.442 91 K HA -0.066 4.254 4.320 0.000 0.000 0.198 91 K C -0.029 176.577 176.600 0.010 0.000 1.042 91 K CA 0.862 57.156 56.287 0.012 0.000 0.958 91 K CB -0.146 32.359 32.500 0.008 0.000 0.766 91 K HN 0.190 nan 8.250 nan 0.000 0.474 92 D N 0.770 121.174 120.400 0.007 0.000 2.342 92 D HA 0.163 4.803 4.640 0.000 0.000 0.221 92 D C 0.300 176.601 176.300 0.002 0.000 1.101 92 D CA 0.662 54.664 54.000 0.004 0.000 0.837 92 D CB 0.829 41.630 40.800 0.001 0.000 0.938 92 D HN 0.332 nan 8.370 nan 0.000 0.508 93 A N -0.506 122.318 122.820 0.006 0.000 2.945 93 A HA -0.190 4.130 4.320 0.000 0.000 0.251 93 A C 0.210 177.784 177.584 -0.016 0.000 1.355 93 A CA 0.425 52.464 52.037 0.002 0.000 0.905 93 A CB -1.997 17.002 19.000 -0.001 0.000 1.104 93 A HN 0.161 nan 8.150 nan 0.000 0.733 94 V N -0.157 119.748 119.914 -0.014 0.000 2.417 94 V HA 0.697 4.817 4.120 0.000 0.000 0.291 94 V C 0.589 176.664 176.094 -0.031 0.000 1.024 94 V CA -0.102 62.183 62.300 -0.026 0.000 0.861 94 V CB 1.627 33.440 31.823 -0.017 0.000 0.985 94 V HN 1.421 nan 8.190 nan 0.000 0.436 95 A N 3.289 126.076 122.820 -0.055 0.000 2.294 95 A HA 0.487 4.807 4.320 0.000 0.000 0.316 95 A C -0.100 177.438 177.584 -0.076 0.000 1.359 95 A CA -0.503 51.490 52.037 -0.073 0.000 0.956 95 A CB -0.047 18.880 19.000 -0.121 0.000 1.155 95 A HN 0.765 nan 8.150 nan 0.000 0.544 96 D N 3.128 123.498 120.400 -0.050 0.000 2.517 96 D HA 0.187 4.828 4.640 0.000 0.000 0.220 96 D C 0.262 176.538 176.300 -0.041 0.000 1.158 96 D CA 0.270 54.253 54.000 -0.029 0.000 0.992 96 D CB 0.726 41.523 40.800 -0.005 0.000 1.058 96 D HN 0.248 nan 8.370 nan 0.000 0.516 97 V N 1.457 121.320 119.914 -0.084 0.000 2.694 97 V HA 0.055 4.175 4.120 0.000 0.000 0.306 97 V C 0.857 176.946 176.094 -0.009 0.000 1.054 97 V CA 0.524 62.744 62.300 -0.132 0.000 1.161 97 V CB 1.144 32.808 31.823 -0.265 0.000 0.916 97 V HN 0.394 nan 8.190 nan 0.000 0.490 98 S N 5.822 121.513 115.700 -0.014 0.000 2.609 98 S HA 0.643 5.113 4.470 0.000 0.000 0.250 98 S C -1.089 173.530 174.600 0.031 0.000 1.112 98 S CA -0.525 57.704 58.200 0.049 0.000 1.102 98 S CB 0.225 63.441 63.200 0.027 0.000 1.124 98 S HN 0.544 nan 8.310 nan 0.000 0.460 99 I N 2.971 123.580 120.570 0.065 0.000 2.730 99 I HA 0.545 4.715 4.170 0.000 0.000 0.298 99 I C -0.506 175.664 176.117 0.089 0.000 1.089 99 I CA -0.645 60.697 61.300 0.070 0.000 1.041 99 I CB 2.344 40.404 38.000 0.101 0.000 1.235 99 I HN 0.562 nan 8.210 nan 0.000 0.423 100 E N 3.767 124.014 120.200 0.077 0.000 2.256 100 E HA 0.415 4.765 4.350 0.000 0.000 0.268 100 E C -1.964 174.687 176.600 0.084 0.000 0.877 100 E CA -0.535 55.914 56.400 0.082 0.000 0.757 100 E CB 2.368 32.100 29.700 0.053 0.000 1.183 100 E HN 0.585 nan 8.360 nan 0.000 0.418 101 D N 1.303 121.764 120.400 0.102 0.000 2.738 101 D HA 0.226 4.866 4.640 0.000 0.000 0.237 101 D C -0.413 175.938 176.300 0.086 0.000 1.123 101 D CA -0.488 53.570 54.000 0.096 0.000 0.856 101 D CB 1.671 42.546 40.800 0.124 0.000 1.552 101 D HN 0.264 nan 8.370 nan 0.000 0.480 102 S N 1.397 117.135 115.700 0.063 0.000 2.602 102 S HA 0.209 4.679 4.470 0.000 0.000 0.240 102 S C 0.596 175.222 174.600 0.043 0.000 0.992 102 S CA -0.333 57.897 58.200 0.051 0.000 0.971 102 S CB 0.446 63.667 63.200 0.035 0.000 0.855 102 S HN 0.276 nan 8.310 nan 0.000 0.481 103 V N 1.498 121.443 119.914 0.052 0.000 3.013 103 V HA 0.358 4.478 4.120 0.000 0.000 0.238 103 V C 1.011 177.140 176.094 0.059 0.000 1.161 103 V CA 0.177 62.501 62.300 0.040 0.000 1.170 103 V CB 0.074 31.913 31.823 0.026 0.000 0.917 103 V HN 0.706 nan 8.190 nan 0.000 0.478 104 I N -0.999 119.628 120.570 0.094 0.000 3.004 104 I HA 0.547 4.717 4.170 0.000 0.000 0.287 104 I C 0.102 176.281 176.117 0.104 0.000 1.144 104 I CA 0.454 61.827 61.300 0.122 0.000 1.353 104 I CB 0.995 39.092 38.000 0.161 0.000 1.417 104 I HN 0.113 nan 8.210 nan 0.000 0.602 105 S N 2.669 118.425 115.700 0.095 0.000 2.564 105 S HA 0.552 5.022 4.470 0.000 0.000 0.274 105 S C 0.045 174.667 174.600 0.036 0.000 1.124 105 S CA -0.886 57.355 58.200 0.068 0.000 0.869 105 S CB 1.694 64.927 63.200 0.054 0.000 1.105 105 S HN 0.701 nan 8.310 nan 0.000 0.472 106 L N 2.358 123.597 121.223 0.027 0.000 2.607 106 L HA 0.297 4.637 4.340 0.000 0.000 0.228 106 L C 0.414 177.282 176.870 -0.003 0.000 1.123 106 L CA -0.038 54.794 54.840 -0.013 0.000 0.890 106 L CB -0.132 41.928 42.059 0.001 0.000 1.103 106 L HN 0.576 nan 8.230 nan 0.000 0.468 107 S N -1.188 114.521 115.700 0.016 0.000 2.745 107 S HA 0.914 5.385 4.470 0.000 0.000 0.306 107 S C 0.044 174.661 174.600 0.028 0.000 1.137 107 S CA -0.288 57.922 58.200 0.017 0.000 0.900 107 S CB 2.268 65.479 63.200 0.018 0.000 1.176 107 S HN 0.243 nan 8.310 nan 0.000 0.520 108 G N 0.305 109.122 108.800 0.029 0.000 2.592 108 G HA2 -0.027 3.933 3.960 0.000 0.000 0.684 108 G HA3 -0.027 3.933 3.960 0.000 0.000 0.684 108 G C -0.276 174.666 174.900 0.069 0.000 1.291 108 G CA 0.164 45.288 45.100 0.041 0.000 0.891 108 G HN 0.670 nan 8.290 nan 0.000 0.544 109 D N -0.868 119.598 120.400 0.109 0.000 2.084 109 D HA -0.017 4.623 4.640 0.000 0.000 0.199 109 D C 1.961 178.387 176.300 0.209 0.000 0.981 109 D CA 1.698 55.790 54.000 0.154 0.000 0.841 109 D CB -0.353 40.570 40.800 0.206 0.000 0.997 109 D HN 0.590 nan 8.370 nan 0.000 0.454 110 H N -0.336 118.781 119.070 0.078 0.000 2.894 110 H HA -0.101 4.455 4.556 0.000 0.000 0.299 110 H C 0.893 176.279 175.328 0.095 0.000 1.022 110 H CA 1.096 57.237 56.048 0.154 0.000 1.061 110 H CB -0.413 29.502 29.762 0.255 0.000 1.519 110 H HN 0.250 nan 8.280 nan 0.000 0.783 111 C N -0.021 119.466 119.300 0.311 0.000 0.168 111 C HA -0.184 4.276 4.460 0.000 0.000 0.017 111 C C 1.877 176.791 174.990 -0.127 0.000 0.171 111 C CA -0.110 58.965 59.018 0.095 0.000 0.499 111 C CB -1.458 26.297 27.740 0.026 0.000 3.212 111 C HN 0.725 nan 8.230 nan 0.000 1.118 112 I N 2.560 123.057 120.570 -0.121 0.000 2.928 112 I HA 0.202 4.372 4.170 0.000 0.000 0.266 112 I C 1.117 177.045 176.117 -0.314 0.000 1.234 112 I CA 0.729 61.859 61.300 -0.283 0.000 1.483 112 I CB -0.207 37.695 38.000 -0.164 0.000 1.097 112 I HN 0.603 nan 8.210 nan 0.000 0.455 113 I N 3.354 123.777 120.570 -0.244 0.000 2.668 113 I HA 0.132 4.302 4.170 0.000 0.000 0.285 113 I C 1.426 177.430 176.117 -0.188 0.000 1.168 113 I CA 1.362 62.530 61.300 -0.220 0.000 1.424 113 I CB 0.477 38.383 38.000 -0.157 0.000 1.377 113 I HN 0.551 nan 8.210 nan 0.000 0.560 114 G N 4.992 113.689 108.800 -0.171 0.000 2.157 114 G HA2 -0.220 3.740 3.960 0.000 0.000 0.239 114 G HA3 -0.220 3.740 3.960 0.000 0.000 0.239 114 G C 0.379 175.194 174.900 -0.141 0.000 0.982 114 G CA -0.330 44.692 45.100 -0.130 0.000 0.650 114 G HN 0.573 nan 8.290 nan 0.000 0.527 115 R N -0.662 119.718 120.500 -0.200 0.000 2.981 115 R HA 0.734 5.074 4.340 0.000 0.000 0.228 115 R C -0.527 175.697 176.300 -0.126 0.000 1.421 115 R CA -0.363 55.616 56.100 -0.201 0.000 1.073 115 R CB 0.738 30.807 30.300 -0.385 0.000 1.568 115 R HN 0.112 nan 8.270 nan 0.000 0.514 116 T N 1.606 116.117 114.554 -0.072 0.000 2.797 116 T HA 0.320 4.670 4.350 0.000 0.000 0.279 116 T C -0.996 173.693 174.700 -0.018 0.000 0.991 116 T CA -0.603 61.475 62.100 -0.037 0.000 0.979 116 T CB 1.197 70.057 68.868 -0.014 0.000 0.943 116 T HN 0.148 nan 8.240 nan 0.000 0.444 117 L N 5.035 126.233 121.223 -0.041 0.000 2.292 117 L HA 0.704 5.044 4.340 0.000 0.000 0.284 117 L C -0.991 175.819 176.870 -0.100 0.000 1.065 117 L CA -0.186 54.611 54.840 -0.072 0.000 0.806 117 L CB 0.830 42.856 42.059 -0.055 0.000 1.175 117 L HN 0.435 nan 8.230 nan 0.000 0.431 118 V N 5.642 125.492 119.914 -0.107 0.000 2.588 118 V HA 0.489 4.609 4.120 0.000 0.000 0.304 118 V C -0.649 175.412 176.094 -0.055 0.000 1.042 118 V CA -0.799 61.413 62.300 -0.146 0.000 0.877 118 V CB 1.961 33.583 31.823 -0.335 0.000 0.996 118 V HN 0.569 nan 8.190 nan 0.000 0.425 119 V N 4.873 124.777 119.914 -0.018 0.000 2.435 119 V HA 0.559 4.679 4.120 0.000 0.000 0.290 119 V C -0.295 175.802 176.094 0.005 0.000 1.030 119 V CA -0.181 62.209 62.300 0.150 0.000 0.881 119 V CB 1.240 33.177 31.823 0.191 0.000 0.983 119 V HN 0.905 nan 8.190 nan 0.000 0.445 120 H N 3.781 122.945 119.070 0.156 0.000 2.508 120 H HA 0.270 4.826 4.556 0.000 0.000 0.344 120 H C 0.732 176.216 175.328 0.261 0.000 1.192 120 H CA 0.182 56.342 56.048 0.186 0.000 1.290 120 H CB 1.946 31.841 29.762 0.222 0.000 1.571 120 H HN 0.859 nan 8.280 nan 0.000 0.555 121 E N 1.497 121.894 120.200 0.328 0.000 2.085 121 E HA -0.131 4.219 4.350 0.000 0.000 0.194 121 E C -0.368 176.378 176.600 0.243 0.000 0.994 121 E CA 1.283 57.847 56.400 0.274 0.000 0.801 121 E CB 0.346 30.152 29.700 0.177 0.000 0.743 121 E HN 0.458 nan 8.360 nan 0.000 0.453 122 K N -0.751 119.757 120.400 0.179 0.000 2.331 122 K HA 0.588 4.908 4.320 0.000 0.000 0.238 122 K C -0.847 175.767 176.600 0.022 0.000 1.058 122 K CA -0.594 55.713 56.287 0.033 0.000 0.871 122 K CB 1.385 33.913 32.500 0.047 0.000 1.292 122 K HN 0.055 nan 8.250 nan 0.000 0.470 123 A N 1.291 124.093 122.820 -0.031 0.000 2.511 123 A HA 0.002 4.322 4.320 0.000 0.000 0.242 123 A C -0.256 177.369 177.584 0.069 0.000 1.069 123 A CA 0.118 52.159 52.037 0.006 0.000 0.763 123 A CB -0.097 18.896 19.000 -0.012 0.000 1.001 123 A HN 0.643 nan 8.150 nan 0.000 0.498 124 D N 1.582 122.054 120.400 0.120 0.000 2.343 124 D HA 0.124 4.764 4.640 0.000 0.000 0.255 124 D C 0.394 176.783 176.300 0.148 0.000 1.187 124 D CA -0.164 53.950 54.000 0.189 0.000 0.875 124 D CB 0.951 41.951 40.800 0.334 0.000 1.136 124 D HN 0.547 nan 8.370 nan 0.000 0.469 125 D N 3.903 124.375 120.400 0.120 0.000 2.352 125 D HA -0.073 4.567 4.640 0.000 0.000 0.232 125 D C 1.202 177.570 176.300 0.114 0.000 1.055 125 D CA -0.089 53.965 54.000 0.090 0.000 0.891 125 D CB -0.515 40.316 40.800 0.052 0.000 0.897 125 D HN 0.562 nan 8.370 nan 0.000 0.529 126 L N -1.410 119.928 121.223 0.193 0.000 4.232 126 L HA -0.241 4.099 4.340 0.000 0.000 0.415 126 L C 1.327 178.246 176.870 0.082 0.000 1.168 126 L CA 0.258 55.176 54.840 0.130 0.000 0.966 126 L CB -2.123 39.973 42.059 0.061 0.000 2.052 126 L HN 0.457 nan 8.230 nan 0.000 0.887 127 G N -0.419 108.496 108.800 0.192 0.000 2.157 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 127 G C 0.512 175.442 174.900 0.050 0.000 0.979 127 G CA 0.578 45.756 45.100 0.130 0.000 0.650 127 G HN 0.510 nan 8.290 nan 0.000 0.529 128 K N 0.148 120.575 120.400 0.045 0.000 2.498 128 K HA 0.389 4.709 4.320 0.000 0.000 0.207 128 K C 2.018 178.630 176.600 0.019 0.000 1.033 128 K CA 0.317 56.618 56.287 0.023 0.000 1.138 128 K CB 0.664 33.175 32.500 0.019 0.000 0.860 128 K HN 0.256 nan 8.250 nan 0.000 0.490 129 G N 0.262 109.074 108.800 0.020 0.000 2.777 129 G HA2 0.062 4.022 3.960 0.000 0.000 0.211 129 G HA3 0.062 4.022 3.960 0.000 0.000 0.211 129 G C 1.058 175.962 174.900 0.006 0.000 1.149 129 G CA 0.377 45.484 45.100 0.012 0.000 0.785 129 G HN 0.387 nan 8.290 nan 0.000 0.536 130 G N 0.160 108.963 108.800 0.004 0.000 2.184 130 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 130 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 130 G C 0.305 175.204 174.900 -0.001 0.000 0.975 130 G CA 0.648 45.749 45.100 0.001 0.000 0.642 130 G HN 1.017 nan 8.290 nan 0.000 0.536 131 N N -0.643 118.055 118.700 -0.003 0.000 2.531 131 N HA 0.483 5.223 4.740 0.000 0.000 0.290 131 N C 0.761 176.264 175.510 -0.011 0.000 1.257 131 N CA -0.394 52.652 53.050 -0.007 0.000 0.863 131 N CB 0.847 39.330 38.487 -0.007 0.000 1.320 131 N HN 0.135 nan 8.380 nan 0.000 0.538 132 E N -0.547 119.645 120.200 -0.012 0.000 2.110 132 E HA -0.196 4.154 4.350 0.000 0.000 0.193 132 E C 0.774 177.357 176.600 -0.030 0.000 0.988 132 E CA 1.060 57.450 56.400 -0.016 0.000 0.804 132 E CB 0.118 29.810 29.700 -0.013 0.000 0.745 132 E HN 0.518 nan 8.360 nan 0.000 0.458 133 E N 0.236 120.414 120.200 -0.035 0.000 2.118 133 E HA -0.181 4.169 4.350 0.000 0.000 0.195 133 E C 2.054 178.600 176.600 -0.090 0.000 0.992 133 E CA 0.857 57.220 56.400 -0.061 0.000 0.804 133 E CB -0.416 29.255 29.700 -0.049 0.000 0.741 133 E HN 0.125 nan 8.360 nan 0.000 0.458 134 S N 0.079 115.746 115.700 -0.056 0.000 2.383 134 S HA -0.162 4.308 4.470 0.000 0.000 0.229 134 S C 2.039 176.617 174.600 -0.037 0.000 1.030 134 S CA 2.136 60.309 58.200 -0.045 0.000 1.002 134 S CB -0.308 62.891 63.200 -0.001 0.000 0.829 134 S HN 0.503 nan 8.310 nan 0.000 0.467 135 T N -1.807 112.732 114.554 -0.024 0.000 3.160 135 T HA 0.200 4.550 4.350 0.000 0.000 0.257 135 T C 1.386 176.089 174.700 0.005 0.000 1.147 135 T CA 0.484 62.586 62.100 0.003 0.000 1.064 135 T CB -0.051 68.816 68.868 -0.002 0.000 0.949 135 T HN 0.404 nan 8.240 nan 0.000 0.526 136 K N 0.584 120.934 120.400 -0.084 0.000 2.312 136 K HA 0.129 4.449 4.320 0.000 0.000 0.206 136 K C 2.114 178.468 176.600 -0.410 0.000 1.121 136 K CA 1.134 57.351 56.287 -0.117 0.000 0.923 136 K CB 0.497 32.923 32.500 -0.123 0.000 1.162 136 K HN 0.453 nan 8.250 nan 0.000 0.478 137 T N -3.548 110.668 114.554 -0.564 0.000 3.016 137 T HA 0.224 4.574 4.350 0.000 0.000 0.271 137 T C 1.189 175.414 174.700 -0.791 0.000 0.968 137 T CA 0.472 62.095 62.100 -0.795 0.000 0.891 137 T CB 1.065 69.693 68.868 -0.400 0.000 1.149 137 T HN 0.308 nan 8.240 nan 0.000 0.524 138 G N 2.697 111.052 108.800 -0.742 0.000 2.155 138 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 138 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 138 G C 0.372 175.211 174.900 -0.101 0.000 0.983 138 G CA 0.098 45.009 45.100 -0.315 0.000 0.676 138 G HN 0.687 nan 8.290 nan 0.000 0.528 139 N N -2.224 116.405 118.700 -0.118 0.000 2.735 139 N HA -0.253 4.487 4.740 0.000 0.000 0.248 139 N C 1.280 176.794 175.510 0.008 0.000 1.083 139 N CA 1.458 54.485 53.050 -0.038 0.000 0.703 139 N CB -1.378 37.101 38.487 -0.014 0.000 1.005 139 N HN 1.570 nan 8.380 nan 0.000 0.550 140 A N -0.275 122.550 122.820 0.008 0.000 2.251 140 A HA 0.479 4.799 4.320 0.000 0.000 0.209 140 A C 1.551 179.234 177.584 0.166 0.000 1.187 140 A CA 1.490 53.574 52.037 0.077 0.000 0.823 140 A CB -0.057 18.976 19.000 0.055 0.000 0.846 140 A HN 1.184 nan 8.150 nan 0.000 0.486 141 G N -0.234 108.655 108.800 0.149 0.000 2.593 141 G HA2 -0.110 3.850 3.960 0.000 0.000 0.237 141 G HA3 -0.110 3.850 3.960 0.000 0.000 0.237 141 G C 0.417 175.501 174.900 0.307 0.000 1.312 141 G CA 0.269 45.478 45.100 0.183 0.000 0.896 141 G HN 1.683 nan 8.290 nan 0.000 0.574 142 S N -0.510 115.320 115.700 0.216 0.000 2.641 142 S HA 0.635 5.105 4.470 0.000 0.000 0.261 142 S C 0.410 175.068 174.600 0.097 0.000 1.257 142 S CA 0.143 58.440 58.200 0.163 0.000 0.983 142 S CB 1.091 64.344 63.200 0.088 0.000 0.990 142 S HN 0.834 nan 8.310 nan 0.000 0.572 143 R N 0.838 121.316 120.500 -0.037 0.000 2.215 143 R HA 0.375 4.715 4.340 0.000 0.000 0.337 143 R C 0.485 176.708 176.300 -0.130 0.000 1.010 143 R CA -0.283 55.681 56.100 -0.226 0.000 0.871 143 R CB 0.436 30.593 30.300 -0.239 0.000 1.134 143 R HN 0.604 nan 8.270 nan 0.000 0.477 144 L N 1.318 122.473 121.223 -0.114 0.000 2.095 144 L HA 0.179 4.519 4.340 0.000 0.000 0.204 144 L C 0.876 177.704 176.870 -0.071 0.000 1.080 144 L CA 0.728 55.532 54.840 -0.060 0.000 0.759 144 L CB -0.008 42.027 42.059 -0.039 0.000 0.914 144 L HN 0.595 nan 8.230 nan 0.000 0.439 145 A N -1.227 121.538 122.820 -0.091 0.000 2.612 145 A HA 0.615 4.935 4.320 0.000 0.000 0.293 145 A C -1.199 176.333 177.584 -0.087 0.000 1.075 145 A CA -0.493 51.501 52.037 -0.073 0.000 0.680 145 A CB 1.363 20.334 19.000 -0.049 0.000 1.279 145 A HN 0.274 nan 8.150 nan 0.000 0.411 146 C N -0.957 118.300 119.300 -0.072 0.000 3.321 146 C HA 1.056 5.516 4.460 0.000 0.000 0.329 146 C C 0.068 175.030 174.990 -0.047 0.000 1.394 146 C CA 0.019 58.991 59.018 -0.076 0.000 1.291 146 C CB 1.207 28.877 27.740 -0.117 0.000 1.606 146 C HN 2.496 nan 8.230 nan 0.000 0.463 147 G N -0.092 108.684 108.800 -0.040 0.000 2.646 147 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 147 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 147 G C -1.589 173.291 174.900 -0.032 0.000 1.445 147 G CA -0.472 44.611 45.100 -0.028 0.000 0.814 147 G HN 1.350 nan 8.290 nan 0.000 0.495 148 V N 1.129 121.023 119.914 -0.034 0.000 2.614 148 V HA 0.264 4.384 4.120 0.000 0.000 0.291 148 V C 0.625 176.681 176.094 -0.062 0.000 1.049 148 V CA -0.265 62.006 62.300 -0.049 0.000 1.038 148 V CB 1.211 33.008 31.823 -0.044 0.000 0.980 148 V HN 0.522 nan 8.190 nan 0.000 0.481 149 I N 4.490 124.994 120.570 -0.109 0.000 2.421 149 I HA 0.382 4.552 4.170 0.000 0.000 0.291 149 I C 0.981 177.004 176.117 -0.158 0.000 1.089 149 I CA 0.555 61.751 61.300 -0.174 0.000 1.354 149 I CB 0.486 38.281 38.000 -0.342 0.000 1.413 149 I HN 0.752 nan 8.210 nan 0.000 0.513 150 G N 6.619 115.352 108.800 -0.111 0.000 2.432 150 G HA2 0.665 4.625 3.960 0.000 0.000 0.331 150 G HA3 0.665 4.625 3.960 0.000 0.000 0.331 150 G C -0.421 174.433 174.900 -0.077 0.000 1.170 150 G CA -0.797 44.253 45.100 -0.083 0.000 0.943 150 G HN 0.471 nan 8.290 nan 0.000 0.483 151 I N 1.120 121.654 120.570 -0.061 0.000 2.648 151 I HA 0.337 4.507 4.170 0.000 0.000 0.284 151 I C 0.895 177.001 176.117 -0.019 0.000 1.153 151 I CA 0.257 61.532 61.300 -0.041 0.000 1.426 151 I CB 1.070 39.051 38.000 -0.031 0.000 1.381 151 I HN 0.508 nan 8.210 nan 0.000 0.571 152 A N 6.054 128.873 122.820 -0.002 0.000 2.386 152 A HA 0.529 4.849 4.320 0.000 0.000 0.308 152 A C -0.465 177.133 177.584 0.024 0.000 1.128 152 A CA -0.603 51.441 52.037 0.012 0.000 0.789 152 A CB 1.463 20.476 19.000 0.021 0.000 1.325 152 A HN 0.709 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481