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 1xyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASINYDQNYQ TGGQVSYSPS NTGFSVNWNT QDDFVVGVGW TTGSSAPINF DATA SEQUENCE GGSFSVNSGT GLLSVYGWST NPLVEYYIME DNHNYPAQGT VKGTVTSDGA DATA SEQUENCE TYTIWENTRV NEPSIQGTAT FNQYISVRNS PRTSGTVTVQ NHFNAWASLG DATA SEQUENCE LHLGQMNYQV VAVEGWGGSG SASQSVSN 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 0.000 177.766 177.584 0.303 0.000 1.274 1 A CA 0.000 52.158 52.037 0.202 0.000 0.836 1 A CB 0.000 19.075 19.000 0.125 0.000 0.831 2 S N -0.039 115.966 115.700 0.509 0.000 2.995 2 S HA 0.283 4.715 4.470 -0.063 0.000 0.270 2 S C -0.951 173.788 174.600 0.231 0.000 0.575 2 S CA -0.521 57.859 58.200 0.301 0.000 0.637 2 S CB -1.121 62.189 63.200 0.185 0.000 0.828 2 S HN 1.360 nan 8.310 nan 0.000 0.637 3 I N 4.311 124.873 120.570 -0.015 0.000 2.741 3 I HA 0.165 4.298 4.170 -0.063 0.000 0.288 3 I C 1.305 177.337 176.117 -0.141 0.000 1.192 3 I CA 0.500 61.596 61.300 -0.340 0.000 1.426 3 I CB -0.575 37.259 38.000 -0.277 0.000 1.367 3 I HN 0.963 nan 8.210 nan 0.000 0.563 4 N N 5.819 124.441 118.700 -0.130 0.000 2.184 4 N HA 0.005 4.707 4.740 -0.063 0.000 0.234 4 N C -0.822 174.731 175.510 0.072 0.000 1.282 4 N CA -0.294 52.766 53.050 0.017 0.000 0.877 4 N CB 0.424 38.975 38.487 0.107 0.000 1.184 4 N HN 0.532 nan 8.380 nan 0.000 0.510 5 Y N 0.806 121.014 120.300 -0.154 0.000 2.433 5 Y HA 0.446 4.958 4.550 -0.064 0.000 0.337 5 Y C -1.795 174.010 175.900 -0.159 0.000 1.026 5 Y CA -1.139 56.879 58.100 -0.137 0.000 1.037 5 Y CB 1.988 40.383 38.460 -0.109 0.000 1.245 5 Y HN -0.049 nan 8.280 nan 0.000 0.443 6 D N 4.164 124.089 120.400 -0.792 0.000 2.440 6 D HA 0.186 4.788 4.640 -0.063 0.000 0.239 6 D C -1.289 174.595 176.300 -0.694 0.000 1.084 6 D CA -0.454 53.248 54.000 -0.497 0.000 0.843 6 D CB 1.325 41.972 40.800 -0.255 0.000 1.097 6 D HN 0.482 nan 8.370 nan 0.000 0.531 7 Q N 3.301 122.861 119.800 -0.400 0.000 2.323 7 Q HA 0.330 4.632 4.340 -0.063 0.000 0.257 7 Q C -1.297 174.522 176.000 -0.302 0.000 1.022 7 Q CA -0.149 55.486 55.803 -0.281 0.000 0.919 7 Q CB 0.369 29.052 28.738 -0.092 0.000 1.220 7 Q HN 0.322 nan 8.270 nan 0.000 0.427 8 N N 4.634 123.213 118.700 -0.202 0.000 2.690 8 N HA 0.164 4.866 4.740 -0.063 0.000 0.255 8 N C -2.338 173.167 175.510 -0.007 0.000 1.195 8 N CA -0.357 52.600 53.050 -0.156 0.000 0.790 8 N CB 0.248 38.716 38.487 -0.032 0.000 1.216 8 N HN 0.605 nan 8.380 nan 0.000 0.528 9 Y N 2.643 122.873 120.300 -0.117 0.000 2.376 9 Y HA 0.524 5.036 4.550 -0.063 0.000 0.340 9 Y C -1.167 174.750 175.900 0.028 0.000 0.965 9 Y CA -0.395 57.684 58.100 -0.036 0.000 1.078 9 Y CB 1.203 39.650 38.460 -0.022 0.000 1.193 9 Y HN 0.462 nan 8.280 nan 0.000 0.452 10 Q N 2.153 121.657 119.800 -0.493 0.000 2.503 10 Q HA 0.313 4.615 4.340 -0.063 0.000 0.268 10 Q C -1.091 174.681 176.000 -0.381 0.000 0.982 10 Q CA -0.440 55.198 55.803 -0.275 0.000 0.907 10 Q CB 1.642 30.332 28.738 -0.080 0.000 1.467 10 Q HN 0.683 nan 8.270 nan 0.000 0.394 11 T N -2.117 112.306 114.554 -0.219 0.000 2.971 11 T HA 0.576 4.889 4.350 -0.063 0.000 0.252 11 T C 0.698 175.362 174.700 -0.061 0.000 1.022 11 T CA 0.459 62.465 62.100 -0.157 0.000 0.980 11 T CB 0.699 69.505 68.868 -0.104 0.000 1.044 11 T HN 1.011 nan 8.240 nan 0.000 0.501 12 G N -1.003 107.784 108.800 -0.023 0.000 2.322 12 G HA2 0.554 4.476 3.960 -0.063 0.000 0.295 12 G HA3 0.554 4.476 3.960 -0.063 0.000 0.295 12 G C -0.058 174.852 174.900 0.017 0.000 1.369 12 G CA -0.052 45.047 45.100 -0.003 0.000 0.821 12 G HN 1.145 nan 8.290 nan 0.000 0.536 13 G N -1.077 107.735 108.800 0.019 0.000 2.698 13 G HA2 0.128 4.051 3.960 -0.063 0.000 0.233 13 G HA3 0.128 4.051 3.960 -0.063 0.000 0.233 13 G C 0.170 175.072 174.900 0.004 0.000 1.352 13 G CA 0.541 45.659 45.100 0.029 0.000 0.879 13 G HN 1.290 nan 8.290 nan 0.000 0.567 14 Q N -0.461 119.347 119.800 0.013 0.000 2.389 14 Q HA 0.522 4.825 4.340 -0.063 0.000 0.244 14 Q C -0.615 175.371 176.000 -0.024 0.000 1.056 14 Q CA -0.503 55.298 55.803 -0.003 0.000 0.908 14 Q CB 0.571 29.311 28.738 0.004 0.000 1.273 14 Q HN 0.649 nan 8.270 nan 0.000 0.471 15 V N 3.506 123.379 119.914 -0.069 0.000 2.419 15 V HA 0.260 4.342 4.120 -0.063 0.000 0.287 15 V C -0.718 175.360 176.094 -0.027 0.000 1.017 15 V CA -0.703 61.513 62.300 -0.140 0.000 0.844 15 V CB 1.843 33.445 31.823 -0.369 0.000 1.011 15 V HN 0.690 nan 8.190 nan 0.000 0.429 16 S N 5.197 120.922 115.700 0.041 0.000 2.466 16 S HA 0.446 4.879 4.470 -0.063 0.000 0.313 16 S C -0.754 173.953 174.600 0.178 0.000 1.078 16 S CA -0.367 57.882 58.200 0.081 0.000 1.115 16 S CB 0.106 63.338 63.200 0.054 0.000 1.006 16 S HN 0.632 nan 8.310 nan 0.000 0.487 17 Y N 2.506 122.828 120.300 0.037 0.000 2.328 17 Y HA 0.516 5.030 4.550 -0.060 0.000 0.337 17 Y C -0.384 175.561 175.900 0.075 0.000 1.008 17 Y CA -1.287 56.864 58.100 0.084 0.000 1.129 17 Y CB 1.071 39.562 38.460 0.052 0.000 1.185 17 Y HN 0.440 nan 8.280 nan 0.000 0.476 18 S N 9.156 124.649 115.700 -0.345 0.000 2.542 18 S HA 0.330 4.763 4.470 -0.063 0.000 0.245 18 S C -2.848 171.476 174.600 -0.460 0.000 1.325 18 S CA -1.186 56.789 58.200 -0.375 0.000 1.176 18 S CB 0.804 63.935 63.200 -0.115 0.000 1.045 18 S HN 0.517 nan 8.310 nan 0.000 0.481 19 P HA 0.355 nan 4.420 nan 0.000 0.274 19 P C -0.260 176.963 177.300 -0.128 0.000 1.237 19 P CA -0.185 62.709 63.100 -0.344 0.000 0.793 19 P CB 1.249 32.746 31.700 -0.338 0.000 0.977 20 S N -0.166 115.521 115.700 -0.021 0.000 2.705 20 S HA 0.226 4.659 4.470 -0.063 0.000 0.280 20 S C 0.948 175.550 174.600 0.004 0.000 1.174 20 S CA -0.339 57.853 58.200 -0.013 0.000 0.823 20 S CB 0.383 63.584 63.200 0.001 0.000 1.162 20 S HN 0.549 nan 8.310 nan 0.000 0.487 21 N N -0.341 118.361 118.700 0.003 0.000 2.331 21 N HA -0.072 4.630 4.740 -0.063 0.000 0.180 21 N C 1.109 176.635 175.510 0.025 0.000 1.019 21 N CA 1.294 54.349 53.050 0.008 0.000 0.881 21 N CB -0.370 38.124 38.487 0.011 0.000 0.972 21 N HN 0.733 nan 8.380 nan 0.000 0.435 22 T N -4.617 109.961 114.554 0.039 0.000 3.132 22 T HA 0.637 4.949 4.350 -0.063 0.000 0.274 22 T C 0.522 175.270 174.700 0.080 0.000 1.011 22 T CA -0.160 61.975 62.100 0.059 0.000 0.899 22 T CB 0.836 69.736 68.868 0.052 0.000 1.089 22 T HN 0.431 nan 8.240 nan 0.000 0.543 23 G N 1.336 110.197 108.800 0.102 0.000 2.455 23 G HA2 0.453 4.375 3.960 -0.063 0.000 0.223 23 G HA3 0.453 4.375 3.960 -0.063 0.000 0.223 23 G C -1.826 173.249 174.900 0.292 0.000 1.226 23 G CA -0.364 44.841 45.100 0.175 0.000 0.948 23 G HN 0.789 nan 8.290 nan 0.000 0.478 24 F N -1.508 118.500 119.950 0.097 0.000 2.773 24 F HA 0.895 5.385 4.527 -0.062 0.000 0.314 24 F C -0.707 175.185 175.800 0.153 0.000 1.160 24 F CA -0.721 57.351 58.000 0.119 0.000 0.920 24 F CB 1.520 40.707 39.000 0.311 0.000 1.323 24 F HN 1.002 nan 8.300 nan 0.000 0.457 25 S N 0.832 116.690 115.700 0.265 0.000 2.541 25 S HA 0.911 5.343 4.470 -0.063 0.000 0.280 25 S C -1.758 173.097 174.600 0.426 0.000 1.112 25 S CA -0.336 57.977 58.200 0.189 0.000 0.925 25 S CB 1.666 64.913 63.200 0.079 0.000 1.067 25 S HN 1.529 nan 8.310 nan 0.000 0.479 26 V N 2.463 122.632 119.914 0.424 0.000 2.891 26 V HA 0.681 4.763 4.120 -0.063 0.000 0.304 26 V C -1.117 175.229 176.094 0.421 0.000 1.171 26 V CA -0.974 61.626 62.300 0.499 0.000 0.943 26 V CB 1.957 34.182 31.823 0.670 0.000 1.037 26 V HN 0.839 nan 8.190 nan 0.000 0.427 27 N N 2.556 121.438 118.700 0.304 0.000 2.295 27 N HA 0.699 5.401 4.740 -0.063 0.000 0.293 27 N C -1.525 174.091 175.510 0.178 0.000 1.040 27 N CA -0.217 52.903 53.050 0.117 0.000 0.840 27 N CB 3.031 41.526 38.487 0.015 0.000 1.468 27 N HN 0.982 nan 8.380 nan 0.000 0.478 28 W N 1.344 122.608 121.300 -0.060 0.000 3.062 28 W HA 0.581 5.206 4.660 -0.059 0.000 0.336 28 W C -1.270 175.214 176.519 -0.058 0.000 1.224 28 W CA -0.752 56.514 57.345 -0.131 0.000 1.159 28 W CB 1.014 30.303 29.460 -0.285 0.000 1.454 28 W HN 0.293 nan 8.180 nan 0.000 0.569 29 N N 1.673 120.449 118.700 0.127 0.000 2.946 29 N HA 0.250 4.952 4.740 -0.063 0.000 0.213 29 N C -1.842 173.757 175.510 0.149 0.000 1.440 29 N CA 0.123 53.218 53.050 0.075 0.000 0.745 29 N CB 1.243 39.721 38.487 -0.016 0.000 1.471 29 N HN 0.703 nan 8.380 nan 0.000 0.569 30 T N -0.221 114.497 114.554 0.274 0.000 2.864 30 T HA 0.356 4.669 4.350 -0.063 0.000 0.299 30 T C -0.019 174.848 174.700 0.278 0.000 1.166 30 T CA -0.147 62.092 62.100 0.231 0.000 1.007 30 T CB 1.382 70.372 68.868 0.203 0.000 1.219 30 T HN 0.135 nan 8.240 nan 0.000 0.506 31 Q N 0.733 120.664 119.800 0.218 0.000 2.396 31 Q HA 0.204 4.506 4.340 -0.063 0.000 0.209 31 Q C -0.445 175.704 176.000 0.248 0.000 0.906 31 Q CA 0.505 56.444 55.803 0.227 0.000 0.927 31 Q CB 0.481 29.306 28.738 0.145 0.000 1.069 31 Q HN 0.633 nan 8.270 nan 0.000 0.523 32 D N 1.160 121.696 120.400 0.228 0.000 2.181 32 D HA 0.111 4.713 4.640 -0.063 0.000 0.248 32 D C -0.517 175.970 176.300 0.312 0.000 1.020 32 D CA -0.360 53.753 54.000 0.189 0.000 0.891 32 D CB 1.392 42.254 40.800 0.103 0.000 1.187 32 D HN -0.075 nan 8.370 nan 0.000 0.443 33 D N 0.489 121.013 120.400 0.206 0.000 2.414 33 D HA 0.252 4.854 4.640 -0.063 0.000 0.242 33 D C -0.919 175.563 176.300 0.304 0.000 1.129 33 D CA 0.156 54.300 54.000 0.239 0.000 0.885 33 D CB 0.165 40.989 40.800 0.040 0.000 1.198 33 D HN 0.272 nan 8.370 nan 0.000 0.437 34 F N 0.518 120.552 119.950 0.141 0.000 2.641 34 F HA 0.593 5.085 4.527 -0.059 0.000 0.308 34 F C -1.828 174.005 175.800 0.055 0.000 1.105 34 F CA -1.208 56.842 58.000 0.083 0.000 0.964 34 F CB 1.044 40.014 39.000 -0.051 0.000 1.294 34 F HN 0.025 nan 8.300 nan 0.000 0.442 35 V N 3.708 123.703 119.914 0.135 0.000 2.419 35 V HA 0.671 4.753 4.120 -0.063 0.000 0.287 35 V C -0.628 175.377 176.094 -0.148 0.000 1.017 35 V CA -0.569 61.636 62.300 -0.159 0.000 0.844 35 V CB 1.190 32.843 31.823 -0.282 0.000 1.011 35 V HN 0.994 nan 8.190 nan 0.000 0.429 36 V N 1.656 121.405 119.914 -0.275 0.000 2.914 36 V HA 1.161 5.243 4.120 -0.063 0.000 0.314 36 V C 0.119 175.745 176.094 -0.780 0.000 1.084 36 V CA -0.013 61.914 62.300 -0.621 0.000 0.963 36 V CB 1.593 32.828 31.823 -0.981 0.000 1.025 36 V HN 1.288 nan 8.190 nan 0.000 0.432 37 G N 1.052 109.308 108.800 -0.908 0.000 2.320 37 G HA2 0.632 4.555 3.960 -0.063 0.000 0.297 37 G HA3 0.632 4.555 3.960 -0.063 0.000 0.297 37 G C -1.227 173.396 174.900 -0.463 0.000 1.344 37 G CA 0.133 44.574 45.100 -1.099 0.000 0.851 37 G HN 2.103 nan 8.290 nan 0.000 0.567 38 V N -2.152 117.597 119.914 -0.275 0.000 3.040 38 V HA 1.092 5.174 4.120 -0.063 0.000 0.312 38 V C 0.493 176.475 176.094 -0.188 0.000 1.115 38 V CA 0.703 62.933 62.300 -0.116 0.000 0.998 38 V CB 1.338 33.152 31.823 -0.015 0.000 1.042 38 V HN 2.612 nan 8.190 nan 0.000 0.433 39 G N 0.876 109.468 108.800 -0.347 0.000 2.623 39 G HA2 0.341 4.264 3.960 -0.063 0.000 0.085 39 G HA3 0.341 4.264 3.960 -0.063 0.000 0.085 39 G C -1.771 172.595 174.900 -0.891 0.000 1.116 39 G CA -0.302 44.304 45.100 -0.824 0.000 1.200 39 G HN 0.831 nan 8.290 nan 0.000 0.556 40 W N 0.210 121.630 121.300 0.201 0.000 2.936 40 W HA 0.477 5.098 4.660 -0.065 0.000 0.338 40 W C 0.652 177.218 176.519 0.078 0.000 1.121 40 W CA -0.310 57.127 57.345 0.154 0.000 1.209 40 W CB 1.627 31.156 29.460 0.115 0.000 1.420 40 W HN 0.459 nan 8.180 nan 0.000 0.516 41 T N 1.025 115.725 114.554 0.244 0.000 2.833 41 T HA -0.096 4.217 4.350 -0.063 0.000 0.269 41 T C 0.800 175.539 174.700 0.064 0.000 1.054 41 T CA 1.692 63.826 62.100 0.057 0.000 1.135 41 T CB -0.071 68.866 68.868 0.115 0.000 0.869 41 T HN 0.429 nan 8.240 nan 0.000 0.466 42 T N -0.030 114.611 114.554 0.144 0.000 2.965 42 T HA 0.639 4.951 4.350 -0.063 0.000 0.306 42 T C 0.104 174.876 174.700 0.120 0.000 0.991 42 T CA -0.923 61.233 62.100 0.094 0.000 1.001 42 T CB 1.599 70.503 68.868 0.059 0.000 0.984 42 T HN 0.132 nan 8.240 nan 0.000 0.446 43 G N 2.033 110.901 108.800 0.113 0.000 2.594 43 G HA2 0.511 4.434 3.960 -0.063 0.000 0.243 43 G HA3 0.511 4.434 3.960 -0.063 0.000 0.243 43 G C 0.068 174.989 174.900 0.034 0.000 1.229 43 G CA -0.031 45.139 45.100 0.117 0.000 0.843 43 G HN 1.263 nan 8.290 nan 0.000 0.578 44 S N -1.323 114.378 115.700 0.001 0.000 2.911 44 S HA 0.545 4.977 4.470 -0.063 0.000 0.319 44 S C 0.787 175.419 174.600 0.053 0.000 1.154 44 S CA -0.003 58.187 58.200 -0.017 0.000 0.857 44 S CB 1.373 64.518 63.200 -0.092 0.000 1.279 44 S HN 0.372 nan 8.310 nan 0.000 0.593 45 S N 0.528 116.242 115.700 0.023 0.000 2.575 45 S HA 0.478 4.910 4.470 -0.063 0.000 0.215 45 S C 0.778 175.354 174.600 -0.041 0.000 0.966 45 S CA 0.083 58.309 58.200 0.044 0.000 0.911 45 S CB -0.405 62.814 63.200 0.032 0.000 0.780 45 S HN 0.980 nan 8.310 nan 0.000 0.514 46 A N 3.325 126.090 122.820 -0.091 0.000 2.492 46 A HA 0.380 4.662 4.320 -0.063 0.000 0.254 46 A C -2.544 174.970 177.584 -0.116 0.000 1.091 46 A CA -1.067 50.896 52.037 -0.122 0.000 0.768 46 A CB -0.311 18.573 19.000 -0.193 0.000 1.028 46 A HN 0.088 nan 8.150 nan 0.000 0.498 47 P HA 0.110 nan 4.420 nan 0.000 0.262 47 P C -0.634 176.663 177.300 -0.005 0.000 1.199 47 P CA 0.542 63.619 63.100 -0.039 0.000 0.763 47 P CB 0.235 31.923 31.700 -0.021 0.000 0.790 48 I N 4.000 124.597 120.570 0.044 0.000 2.342 48 I HA 0.155 4.288 4.170 -0.063 0.000 0.291 48 I C 0.731 177.004 176.117 0.261 0.000 1.010 48 I CA -0.246 61.144 61.300 0.150 0.000 1.308 48 I CB 0.524 38.645 38.000 0.203 0.000 1.400 48 I HN 0.244 nan 8.210 nan 0.000 0.488 49 N N 7.512 126.371 118.700 0.265 0.000 2.456 49 N HA 0.548 5.251 4.740 -0.063 0.000 0.288 49 N C -0.950 174.765 175.510 0.341 0.000 1.059 49 N CA -0.286 52.902 53.050 0.230 0.000 0.946 49 N CB 2.083 40.646 38.487 0.127 0.000 1.150 49 N HN 0.400 nan 8.380 nan 0.000 0.479 50 F N -1.513 118.507 119.950 0.118 0.000 2.626 50 F HA 0.878 5.369 4.527 -0.060 0.000 0.311 50 F C -0.240 175.606 175.800 0.077 0.000 1.088 50 F CA -0.997 57.070 58.000 0.112 0.000 0.949 50 F CB 1.643 40.716 39.000 0.122 0.000 1.322 50 F HN 0.496 nan 8.300 nan 0.000 0.461 51 G N -0.355 108.477 108.800 0.053 0.000 2.556 51 G HA2 0.702 4.625 3.960 -0.063 0.000 0.294 51 G HA3 0.702 4.625 3.960 -0.063 0.000 0.294 51 G C -0.824 174.101 174.900 0.042 0.000 1.516 51 G CA 0.012 45.078 45.100 -0.057 0.000 0.824 51 G HN 2.122 nan 8.290 nan 0.000 0.535 52 G N -0.539 108.286 108.800 0.043 0.000 2.247 52 G HA2 0.588 4.510 3.960 -0.063 0.000 0.229 52 G HA3 0.588 4.510 3.960 -0.063 0.000 0.229 52 G C -0.030 174.929 174.900 0.098 0.000 1.345 52 G CA 0.688 45.819 45.100 0.052 0.000 1.100 52 G HN 2.326 nan 8.290 nan 0.000 0.473 53 S N -1.154 114.615 115.700 0.114 0.000 2.648 53 S HA 0.875 5.308 4.470 -0.063 0.000 0.305 53 S C -1.156 173.622 174.600 0.297 0.000 1.094 53 S CA -0.311 57.986 58.200 0.161 0.000 0.983 53 S CB 2.505 65.760 63.200 0.091 0.000 1.101 53 S HN 2.053 nan 8.310 nan 0.000 0.514 54 F N 1.153 121.171 119.950 0.113 0.000 3.482 54 F HA 0.517 5.005 4.527 -0.065 0.000 0.383 54 F C -0.894 174.978 175.800 0.120 0.000 1.242 54 F CA -0.241 57.860 58.000 0.167 0.000 1.339 54 F CB 1.065 40.192 39.000 0.211 0.000 1.855 54 F HN 0.768 nan 8.300 nan 0.000 0.731 55 S N 4.397 119.913 115.700 -0.306 0.000 2.472 55 S HA 0.851 5.283 4.470 -0.063 0.000 0.303 55 S C -1.437 172.816 174.600 -0.578 0.000 1.099 55 S CA -0.426 57.546 58.200 -0.380 0.000 1.077 55 S CB 1.486 64.545 63.200 -0.236 0.000 1.031 55 S HN 0.415 nan 8.310 nan 0.000 0.487 56 V N 6.342 125.902 119.914 -0.590 0.000 2.305 56 V HA 0.275 4.358 4.120 -0.063 0.000 0.275 56 V C 0.496 176.388 176.094 -0.337 0.000 1.020 56 V CA -0.687 61.327 62.300 -0.478 0.000 0.811 56 V CB 0.761 32.226 31.823 -0.597 0.000 1.031 56 V HN 0.954 nan 8.190 nan 0.000 0.439 57 N N 2.374 120.897 118.700 -0.295 0.000 2.188 57 N HA -0.065 4.637 4.740 -0.063 0.000 0.184 57 N C 0.627 176.062 175.510 -0.125 0.000 1.018 57 N CA 1.203 54.132 53.050 -0.201 0.000 0.858 57 N CB 0.158 38.518 38.487 -0.212 0.000 0.989 57 N HN 0.773 nan 8.380 nan 0.000 0.426 58 S N -2.265 113.378 115.700 -0.095 0.000 2.611 58 S HA 0.661 5.093 4.470 -0.063 0.000 0.268 58 S C -0.056 174.552 174.600 0.013 0.000 1.156 58 S CA -0.580 57.601 58.200 -0.031 0.000 0.817 58 S CB 1.342 64.533 63.200 -0.016 0.000 1.122 58 S HN 0.476 nan 8.310 nan 0.000 0.466 59 G N 0.650 109.461 108.800 0.019 0.000 2.698 59 G HA2 -0.003 3.919 3.960 -0.063 0.000 0.233 59 G HA3 -0.003 3.919 3.960 -0.063 0.000 0.233 59 G C -0.308 174.538 174.900 -0.089 0.000 1.352 59 G CA -0.255 44.844 45.100 -0.001 0.000 0.879 59 G HN 1.585 nan 8.290 nan 0.000 0.567 60 T N 0.928 115.286 114.554 -0.327 0.000 2.806 60 T HA 0.636 4.949 4.350 -0.063 0.000 0.290 60 T C 0.599 175.074 174.700 -0.375 0.000 0.966 60 T CA 0.644 62.436 62.100 -0.512 0.000 1.060 60 T CB 1.513 69.582 68.868 -1.332 0.000 0.927 60 T HN 1.765 nan 8.240 nan 0.000 0.485 61 G N 2.385 111.118 108.800 -0.112 0.000 2.740 61 G HA2 0.635 4.557 3.960 -0.063 0.000 0.296 61 G HA3 0.635 4.557 3.960 -0.063 0.000 0.296 61 G C -1.500 173.582 174.900 0.303 0.000 1.439 61 G CA -0.766 44.389 45.100 0.092 0.000 1.066 61 G HN 0.700 nan 8.290 nan 0.000 0.527 62 L N 1.967 123.308 121.223 0.196 0.000 2.410 62 L HA 0.615 4.917 4.340 -0.063 0.000 0.270 62 L C -1.084 175.637 176.870 -0.249 0.000 0.983 62 L CA -1.104 53.727 54.840 -0.014 0.000 0.822 62 L CB 2.384 44.312 42.059 -0.219 0.000 1.285 62 L HN 0.398 nan 8.230 nan 0.000 0.409 63 L N 3.511 124.405 121.223 -0.547 0.000 2.298 63 L HA 0.790 5.092 4.340 -0.063 0.000 0.284 63 L C -0.228 176.423 176.870 -0.366 0.000 1.013 63 L CA 0.286 54.713 54.840 -0.689 0.000 0.824 63 L CB 1.320 42.709 42.059 -1.116 0.000 1.221 63 L HN 0.826 nan 8.230 nan 0.000 0.418 64 S N 3.024 118.576 115.700 -0.247 0.000 2.588 64 S HA 0.634 5.066 4.470 -0.063 0.000 0.269 64 S C -1.039 173.504 174.600 -0.096 0.000 1.157 64 S CA -0.939 57.163 58.200 -0.163 0.000 0.824 64 S CB 1.084 64.278 63.200 -0.011 0.000 1.126 64 S HN 0.306 nan 8.310 nan 0.000 0.464 65 V N 2.790 122.665 119.914 -0.065 0.000 2.508 65 V HA 0.397 4.479 4.120 -0.063 0.000 0.281 65 V C -0.616 175.513 176.094 0.059 0.000 1.041 65 V CA 0.007 62.326 62.300 0.031 0.000 1.016 65 V CB 0.040 31.892 31.823 0.050 0.000 0.984 65 V HN 0.827 nan 8.190 nan 0.000 0.478 66 Y N 3.942 124.141 120.300 -0.169 0.000 2.499 66 Y HA 0.843 5.351 4.550 -0.069 0.000 0.347 66 Y C 0.165 175.741 175.900 -0.539 0.000 0.987 66 Y CA -0.111 57.708 58.100 -0.467 0.000 1.044 66 Y CB 2.194 40.352 38.460 -0.503 0.000 1.245 66 Y HN 0.762 nan 8.280 nan 0.000 0.461 67 G N 2.147 109.845 108.800 -1.836 0.000 2.548 67 G HA2 0.430 4.353 3.960 -0.063 0.000 0.301 67 G HA3 0.430 4.353 3.960 -0.063 0.000 0.301 67 G C -2.493 171.243 174.900 -1.940 0.000 1.349 67 G CA -0.903 43.178 45.100 -1.698 0.000 0.792 67 G HN 0.621 nan 8.290 nan 0.000 0.481 68 W N -0.798 119.775 121.300 -1.211 0.000 2.992 68 W HA 0.797 5.417 4.660 -0.068 0.000 0.342 68 W C 0.182 176.474 176.519 -0.377 0.000 1.176 68 W CA -0.591 56.272 57.345 -0.804 0.000 1.118 68 W CB 2.490 31.418 29.460 -0.887 0.000 1.457 68 W HN 0.742 nan 8.180 nan 0.000 0.573 69 S N 0.168 115.852 115.700 -0.026 0.000 2.556 69 S HA 0.765 5.198 4.470 -0.063 0.000 0.271 69 S C -1.015 173.565 174.600 -0.033 0.000 1.135 69 S CA -0.545 57.632 58.200 -0.039 0.000 0.858 69 S CB 0.977 64.141 63.200 -0.060 0.000 1.114 69 S HN 0.460 nan 8.310 nan 0.000 0.468 70 T N 1.070 115.595 114.554 -0.047 0.000 2.887 70 T HA 0.634 4.946 4.350 -0.063 0.000 0.288 70 T C -0.208 174.471 174.700 -0.034 0.000 1.021 70 T CA -0.675 61.403 62.100 -0.037 0.000 1.000 70 T CB 1.069 69.910 68.868 -0.045 0.000 1.034 70 T HN 0.936 nan 8.240 nan 0.000 0.467 71 N N 2.355 121.048 118.700 -0.012 0.000 2.608 71 N HA -0.109 4.594 4.740 -0.063 0.000 0.273 71 N C -2.428 173.084 175.510 0.004 0.000 1.133 71 N CA 0.318 53.371 53.050 0.006 0.000 0.726 71 N CB -0.528 37.961 38.487 0.003 0.000 0.890 71 N HN 0.678 nan 8.380 nan 0.000 0.548 72 P HA 0.162 nan 4.420 nan 0.000 0.276 72 P C -0.335 176.968 177.300 0.005 0.000 1.244 72 P CA -0.719 62.405 63.100 0.040 0.000 0.801 72 P CB 0.817 32.573 31.700 0.093 0.000 1.006 73 L N 2.739 123.981 121.223 0.031 0.000 2.369 73 L HA 0.255 4.557 4.340 -0.063 0.000 0.279 73 L C -0.814 176.042 176.870 -0.024 0.000 1.108 73 L CA 0.074 54.929 54.840 0.024 0.000 0.852 73 L CB -0.079 42.020 42.059 0.066 0.000 1.169 73 L HN 0.069 nan 8.230 nan 0.000 0.452 74 V N 5.189 125.014 119.914 -0.147 0.000 2.686 74 V HA 0.411 4.493 4.120 -0.063 0.000 0.306 74 V C -0.461 175.246 176.094 -0.644 0.000 1.065 74 V CA -0.793 61.280 62.300 -0.377 0.000 0.894 74 V CB 1.784 33.311 31.823 -0.493 0.000 1.004 74 V HN 0.760 nan 8.190 nan 0.000 0.424 75 E N 4.215 123.909 120.200 -0.845 0.000 2.133 75 E HA 0.571 4.883 4.350 -0.063 0.000 0.274 75 E C -1.647 174.557 176.600 -0.659 0.000 0.930 75 E CA -0.549 55.054 56.400 -1.328 0.000 0.770 75 E CB 1.309 30.200 29.700 -1.349 0.000 1.104 75 E HN 0.709 nan 8.360 nan 0.000 0.403 76 Y N 2.432 122.322 120.300 -0.684 0.000 2.524 76 Y HA 0.658 5.169 4.550 -0.065 0.000 0.344 76 Y C -1.737 174.101 175.900 -0.103 0.000 1.012 76 Y CA -1.175 56.765 58.100 -0.266 0.000 1.068 76 Y CB 0.927 39.319 38.460 -0.113 0.000 1.249 76 Y HN 0.303 nan 8.280 nan 0.000 0.468 77 Y N 1.820 122.246 120.300 0.209 0.000 2.524 77 Y HA 0.662 5.176 4.550 -0.060 0.000 0.347 77 Y C -0.869 175.215 175.900 0.307 0.000 1.005 77 Y CA -1.811 56.407 58.100 0.197 0.000 1.025 77 Y CB 2.384 40.885 38.460 0.068 0.000 1.275 77 Y HN 0.634 nan 8.280 nan 0.000 0.460 78 I N 3.629 124.392 120.570 0.321 0.000 2.714 78 I HA 0.291 4.423 4.170 -0.063 0.000 0.276 78 I C -0.932 175.242 176.117 0.096 0.000 1.196 78 I CA -0.234 61.137 61.300 0.119 0.000 1.068 78 I CB 0.565 38.432 38.000 -0.223 0.000 1.291 78 I HN 0.504 nan 8.210 nan 0.000 0.530 79 M N 4.321 124.012 119.600 0.152 0.000 2.227 79 M HA 0.098 4.540 4.480 -0.063 0.000 0.349 79 M C 1.006 177.338 176.300 0.053 0.000 1.443 79 M CA 0.318 55.642 55.300 0.040 0.000 1.110 79 M CB 0.691 33.273 32.600 -0.031 0.000 1.773 79 M HN 0.379 nan 8.290 nan 0.000 0.463 80 E N 1.259 121.423 120.200 -0.060 0.000 2.415 80 E HA 0.097 4.410 4.350 -0.063 0.000 0.197 80 E C -0.489 176.097 176.600 -0.023 0.000 1.007 80 E CA 0.552 56.937 56.400 -0.025 0.000 0.890 80 E CB 0.382 29.989 29.700 -0.155 0.000 0.891 80 E HN 0.598 nan 8.360 nan 0.000 0.496 81 D N 0.110 120.462 120.400 -0.080 0.000 2.706 81 D HA 0.254 4.857 4.640 -0.063 0.000 0.225 81 D C -1.683 174.593 176.300 -0.040 0.000 1.241 81 D CA -0.584 53.395 54.000 -0.034 0.000 0.784 81 D CB 0.997 41.822 40.800 0.040 0.000 1.521 81 D HN 0.046 nan 8.370 nan 0.000 0.461 82 N N 0.082 118.755 118.700 -0.044 0.000 2.555 82 N HA 0.411 5.114 4.740 -0.063 0.000 0.265 82 N C -1.797 173.604 175.510 -0.181 0.000 1.135 82 N CA -0.766 52.279 53.050 -0.008 0.000 0.925 82 N CB 1.474 39.911 38.487 -0.083 0.000 1.662 82 N HN 0.228 nan 8.380 nan 0.000 0.489 83 H N 0.954 120.085 119.070 0.102 0.000 2.759 83 H HA 0.406 4.923 4.556 -0.064 0.000 0.354 83 H C -0.440 174.899 175.328 0.018 0.000 1.074 83 H CA -0.783 55.305 56.048 0.066 0.000 1.226 83 H CB 1.569 31.365 29.762 0.057 0.000 1.648 83 H HN 0.732 nan 8.280 nan 0.000 0.529 84 N N 1.239 120.009 118.700 0.116 0.000 2.714 84 N HA -0.283 4.419 4.740 -0.063 0.000 0.252 84 N C -0.771 174.753 175.510 0.023 0.000 1.014 84 N CA 0.665 53.743 53.050 0.046 0.000 0.735 84 N CB -1.241 37.258 38.487 0.020 0.000 0.924 84 N HN 0.507 nan 8.380 nan 0.000 0.540 85 Y N 1.589 121.834 120.300 -0.092 0.000 2.404 85 Y HA 0.392 4.904 4.550 -0.063 0.000 0.344 85 Y C -2.026 173.819 175.900 -0.092 0.000 0.970 85 Y CA -2.701 55.325 58.100 -0.124 0.000 1.180 85 Y CB 0.911 39.283 38.460 -0.147 0.000 1.138 85 Y HN -0.055 nan 8.280 nan 0.000 0.510 86 P HA 0.147 nan 4.420 nan 0.000 0.262 86 P C -0.713 176.059 177.300 -0.881 0.000 1.455 86 P CA 0.116 62.934 63.100 -0.470 0.000 1.217 86 P CB -0.246 31.346 31.700 -0.179 0.000 1.625 87 A N 3.886 126.176 122.820 -0.882 0.000 2.509 87 A HA -0.029 4.253 4.320 -0.063 0.000 0.282 87 A C 0.521 177.664 177.584 -0.735 0.000 1.159 87 A CA 0.300 51.727 52.037 -1.017 0.000 0.863 87 A CB -0.490 18.036 19.000 -0.790 0.000 1.029 87 A HN 0.355 nan 8.150 nan 0.000 0.542 88 Q N 1.100 120.507 119.800 -0.655 0.000 2.245 88 Q HA 0.648 4.950 4.340 -0.063 0.000 0.256 88 Q C 0.692 176.620 176.000 -0.119 0.000 0.942 88 Q CA 0.767 56.394 55.803 -0.293 0.000 0.896 88 Q CB 1.779 30.393 28.738 -0.207 0.000 1.272 88 Q HN 1.548 nan 8.270 nan 0.000 0.442 89 G N 1.326 110.168 108.800 0.070 0.000 2.416 89 G HA2 -0.154 3.768 3.960 -0.063 0.000 0.203 89 G HA3 -0.154 3.768 3.960 -0.063 0.000 0.203 89 G C -1.055 174.058 174.900 0.355 0.000 1.227 89 G CA -0.602 44.621 45.100 0.204 0.000 1.041 89 G HN 0.542 nan 8.290 nan 0.000 0.546 90 T N 0.584 115.335 114.554 0.327 0.000 2.824 90 T HA 0.594 4.906 4.350 -0.063 0.000 0.282 90 T C 0.269 174.963 174.700 -0.009 0.000 0.993 90 T CA -0.218 61.972 62.100 0.151 0.000 0.967 90 T CB 1.863 70.768 68.868 0.062 0.000 0.960 90 T HN 0.992 nan 8.240 nan 0.000 0.441 91 V N 4.363 124.048 119.914 -0.383 0.000 2.614 91 V HA 0.216 4.299 4.120 -0.063 0.000 0.291 91 V C 1.091 177.003 176.094 -0.305 0.000 1.049 91 V CA -0.138 61.745 62.300 -0.695 0.000 1.038 91 V CB 0.934 32.238 31.823 -0.866 0.000 0.980 91 V HN 0.796 nan 8.190 nan 0.000 0.481 92 K N 2.277 122.539 120.400 -0.230 0.000 2.387 92 K HA 0.409 4.692 4.320 -0.063 0.000 0.197 92 K C 0.711 177.258 176.600 -0.088 0.000 1.127 92 K CA 0.943 57.163 56.287 -0.112 0.000 0.950 92 K CB 1.318 33.783 32.500 -0.058 0.000 1.017 92 K HN 0.926 nan 8.250 nan 0.000 0.519 93 G N 0.336 109.081 108.800 -0.092 0.000 2.452 93 G HA2 0.125 4.047 3.960 -0.063 0.000 0.224 93 G HA3 0.125 4.047 3.960 -0.063 0.000 0.224 93 G C -1.179 173.716 174.900 -0.009 0.000 1.208 93 G CA 0.012 45.083 45.100 -0.048 0.000 0.946 93 G HN 0.097 nan 8.290 nan 0.000 0.481 94 T N -3.215 111.355 114.554 0.027 0.000 2.812 94 T HA 0.828 5.141 4.350 -0.063 0.000 0.294 94 T C -1.493 173.243 174.700 0.060 0.000 1.159 94 T CA -0.239 61.904 62.100 0.070 0.000 1.008 94 T CB 1.678 70.579 68.868 0.055 0.000 1.289 94 T HN 2.087 nan 8.240 nan 0.000 0.514 95 V N 0.541 120.504 119.914 0.081 0.000 2.852 95 V HA 0.608 4.690 4.120 -0.063 0.000 0.300 95 V C -1.212 174.914 176.094 0.053 0.000 1.205 95 V CA -0.321 61.972 62.300 -0.012 0.000 0.940 95 V CB 2.232 33.955 31.823 -0.167 0.000 1.047 95 V HN 1.245 nan 8.190 nan 0.000 0.429 96 T N 5.096 119.655 114.554 0.009 0.000 2.744 96 T HA 0.664 4.976 4.350 -0.063 0.000 0.291 96 T C -0.406 174.294 174.700 0.001 0.000 0.957 96 T CA -0.072 62.065 62.100 0.062 0.000 1.002 96 T CB 1.095 69.982 68.868 0.032 0.000 0.919 96 T HN 0.853 nan 8.240 nan 0.000 0.468 97 S N 2.581 118.338 115.700 0.096 0.000 2.533 97 S HA 0.358 4.791 4.470 -0.063 0.000 0.271 97 S C -1.107 173.603 174.600 0.183 0.000 1.143 97 S CA -0.737 57.466 58.200 0.005 0.000 0.891 97 S CB 0.818 63.831 63.200 -0.310 0.000 1.105 97 S HN 0.816 nan 8.310 nan 0.000 0.468 98 D N 2.773 123.233 120.400 0.100 0.000 2.686 98 D HA -0.180 4.422 4.640 -0.063 0.000 0.235 98 D C 0.903 177.288 176.300 0.143 0.000 1.160 98 D CA 1.672 55.749 54.000 0.129 0.000 0.645 98 D CB -1.483 39.420 40.800 0.173 0.000 1.039 98 D HN 1.479 nan 8.370 nan 0.000 0.423 99 G N -1.500 107.361 108.800 0.102 0.000 2.175 99 G HA2 0.037 3.960 3.960 -0.063 0.000 0.244 99 G HA3 0.037 3.960 3.960 -0.063 0.000 0.244 99 G C 0.269 175.212 174.900 0.071 0.000 0.982 99 G CA 0.642 45.788 45.100 0.077 0.000 0.641 99 G HN 1.471 nan 8.290 nan 0.000 0.527 100 A N -1.614 121.269 122.820 0.105 0.000 2.564 100 A HA 0.870 5.153 4.320 -0.063 0.000 0.291 100 A C -0.229 177.414 177.584 0.098 0.000 1.102 100 A CA 0.513 52.576 52.037 0.044 0.000 0.660 100 A CB 0.568 19.532 19.000 -0.060 0.000 1.283 100 A HN 0.988 nan 8.150 nan 0.000 0.430 101 T N 0.578 115.149 114.554 0.029 0.000 2.928 101 T HA 0.649 4.961 4.350 -0.063 0.000 0.284 101 T C -1.310 173.422 174.700 0.053 0.000 1.008 101 T CA 0.237 62.406 62.100 0.114 0.000 1.057 101 T CB 0.485 69.392 68.868 0.067 0.000 1.018 101 T HN 0.362 nan 8.240 nan 0.000 0.493 102 Y N 0.965 121.328 120.300 0.104 0.000 2.409 102 Y HA 0.453 4.964 4.550 -0.065 0.000 0.343 102 Y C 0.848 176.848 175.900 0.167 0.000 0.973 102 Y CA -1.225 56.979 58.100 0.174 0.000 1.064 102 Y CB 1.572 40.194 38.460 0.269 0.000 1.207 102 Y HN 0.687 nan 8.280 nan 0.000 0.452 103 T N 1.678 116.429 114.554 0.328 0.000 2.771 103 T HA 0.654 4.967 4.350 -0.063 0.000 0.291 103 T C -0.252 174.636 174.700 0.312 0.000 0.954 103 T CA -0.550 61.678 62.100 0.213 0.000 1.045 103 T CB 0.047 69.004 68.868 0.149 0.000 0.917 103 T HN 0.456 nan 8.240 nan 0.000 0.484 104 I N 3.439 124.114 120.570 0.174 0.000 2.396 104 I HA 0.467 4.599 4.170 -0.063 0.000 0.292 104 I C -0.560 175.589 176.117 0.053 0.000 0.999 104 I CA -0.730 60.729 61.300 0.265 0.000 1.310 104 I CB 0.814 38.974 38.000 0.268 0.000 1.404 104 I HN 0.633 nan 8.210 nan 0.000 0.496 105 W N 3.996 125.350 121.300 0.090 0.000 2.864 105 W HA 0.566 5.186 4.660 -0.068 0.000 0.343 105 W C -0.404 176.116 176.519 0.002 0.000 1.109 105 W CA -0.569 56.803 57.345 0.045 0.000 1.192 105 W CB 1.184 30.681 29.460 0.061 0.000 1.426 105 W HN 0.314 nan 8.180 nan 0.000 0.529 106 E N 2.031 122.386 120.200 0.259 0.000 2.248 106 E HA 0.472 4.784 4.350 -0.063 0.000 0.267 106 E C -1.310 175.390 176.600 0.166 0.000 0.877 106 E CA -0.571 55.933 56.400 0.174 0.000 0.759 106 E CB 1.506 31.265 29.700 0.098 0.000 1.182 106 E HN 0.398 nan 8.360 nan 0.000 0.418 107 N N 1.351 120.120 118.700 0.116 0.000 2.647 107 N HA 0.509 5.212 4.740 -0.063 0.000 0.266 107 N C -1.904 173.601 175.510 -0.008 0.000 1.373 107 N CA -0.373 52.707 53.050 0.050 0.000 0.807 107 N CB 2.485 40.982 38.487 0.018 0.000 1.513 107 N HN 0.356 nan 8.380 nan 0.000 0.505 108 T N 1.173 115.690 114.554 -0.061 0.000 2.861 108 T HA 0.525 4.838 4.350 -0.063 0.000 0.287 108 T C -0.927 173.633 174.700 -0.232 0.000 1.003 108 T CA -0.668 61.350 62.100 -0.138 0.000 0.977 108 T CB 1.094 69.909 68.868 -0.087 0.000 0.996 108 T HN 0.221 nan 8.240 nan 0.000 0.448 109 R N 2.409 122.632 120.500 -0.460 0.000 2.320 109 R HA 0.487 4.789 4.340 -0.063 0.000 0.319 109 R C -0.976 175.021 176.300 -0.506 0.000 0.969 109 R CA -0.556 55.219 56.100 -0.541 0.000 0.857 109 R CB 1.390 31.167 30.300 -0.871 0.000 1.160 109 R HN 0.425 nan 8.270 nan 0.000 0.491 110 V N 4.620 124.382 119.914 -0.254 0.000 2.432 110 V HA 0.096 4.178 4.120 -0.063 0.000 0.275 110 V C 0.495 176.533 176.094 -0.093 0.000 1.043 110 V CA -0.679 61.530 62.300 -0.153 0.000 0.925 110 V CB 0.915 32.684 31.823 -0.091 0.000 0.985 110 V HN 0.788 nan 8.190 nan 0.000 0.466 111 N N 3.382 122.059 118.700 -0.039 0.000 2.705 111 N HA -0.155 4.547 4.740 -0.063 0.000 0.255 111 N C -0.076 175.460 175.510 0.042 0.000 1.008 111 N CA 0.796 53.857 53.050 0.018 0.000 0.742 111 N CB -0.529 37.962 38.487 0.008 0.000 0.906 111 N HN 0.720 nan 8.380 nan 0.000 0.541 112 E N 0.113 120.367 120.200 0.090 0.000 2.221 112 E HA 0.437 4.750 4.350 -0.063 0.000 0.268 112 E C -2.195 174.593 176.600 0.313 0.000 0.933 112 E CA -1.775 54.727 56.400 0.170 0.000 0.809 112 E CB 1.336 31.111 29.700 0.126 0.000 1.190 112 E HN 0.062 nan 8.360 nan 0.000 0.406 113 P HA -0.007 nan 4.420 nan 0.000 0.268 113 P C -0.411 176.968 177.300 0.132 0.000 1.204 113 P CA 0.171 63.364 63.100 0.154 0.000 0.768 113 P CB 0.775 32.548 31.700 0.122 0.000 0.842 114 S N 1.897 117.542 115.700 -0.092 0.000 2.705 114 S HA 0.386 4.818 4.470 -0.063 0.000 0.280 114 S C 1.213 175.427 174.600 -0.643 0.000 1.174 114 S CA -0.810 57.059 58.200 -0.551 0.000 0.823 114 S CB 0.484 63.359 63.200 -0.543 0.000 1.162 114 S HN 0.414 nan 8.310 nan 0.000 0.487 115 I N -1.506 118.423 120.570 -1.070 0.000 3.083 115 I HA 0.049 4.182 4.170 -0.063 0.000 0.273 115 I C 1.246 177.142 176.117 -0.369 0.000 1.297 115 I CA 0.829 61.726 61.300 -0.672 0.000 1.452 115 I CB -0.637 36.900 38.000 -0.772 0.000 1.078 115 I HN 0.573 nan 8.210 nan 0.000 0.484 116 Q N 1.884 121.490 119.800 -0.323 0.000 2.179 116 Q HA 0.404 4.706 4.340 -0.063 0.000 0.213 116 Q C 0.713 176.653 176.000 -0.100 0.000 0.833 116 Q CA 0.282 55.986 55.803 -0.165 0.000 0.990 116 Q CB 1.170 29.836 28.738 -0.120 0.000 1.132 116 Q HN 0.712 nan 8.270 nan 0.000 0.493 117 G N 1.519 110.251 108.800 -0.113 0.000 2.582 117 G HA2 -0.240 3.683 3.960 -0.063 0.000 0.222 117 G HA3 -0.240 3.683 3.960 -0.063 0.000 0.222 117 G C -0.126 174.771 174.900 -0.006 0.000 1.311 117 G CA -0.539 44.533 45.100 -0.047 0.000 0.915 117 G HN 0.217 nan 8.290 nan 0.000 0.528 118 T N -1.104 113.471 114.554 0.036 0.000 2.799 118 T HA 0.780 5.093 4.350 -0.063 0.000 0.296 118 T C 0.471 175.238 174.700 0.112 0.000 0.947 118 T CA 1.252 63.404 62.100 0.087 0.000 1.141 118 T CB 1.167 70.078 68.868 0.071 0.000 0.891 118 T HN 2.374 nan 8.240 nan 0.000 0.533 119 A N 3.040 125.987 122.820 0.212 0.000 2.567 119 A HA 0.812 5.094 4.320 -0.063 0.000 0.289 119 A C -0.217 177.545 177.584 0.296 0.000 1.177 119 A CA -1.087 51.094 52.037 0.239 0.000 0.694 119 A CB 1.282 20.429 19.000 0.244 0.000 1.292 119 A HN 0.747 nan 8.150 nan 0.000 0.425 120 T N 1.351 116.029 114.554 0.207 0.000 2.779 120 T HA 0.707 5.019 4.350 -0.063 0.000 0.280 120 T C -0.977 173.805 174.700 0.136 0.000 0.987 120 T CA 0.114 62.223 62.100 0.015 0.000 0.966 120 T CB 0.032 68.894 68.868 -0.011 0.000 0.933 120 T HN 0.947 nan 8.240 nan 0.000 0.442 121 F N 0.334 120.300 119.950 0.026 0.000 2.741 121 F HA 0.606 5.130 4.527 -0.006 0.000 0.313 121 F C -0.788 174.986 175.800 -0.043 0.000 1.153 121 F CA -1.445 56.556 58.000 0.001 0.000 0.931 121 F CB 1.014 40.031 39.000 0.028 0.000 1.335 121 F HN 0.220 nan 8.300 nan 0.000 0.460 122 N N 0.588 119.350 118.700 0.102 0.000 2.482 122 N HA 0.415 5.117 4.740 -0.063 0.000 0.279 122 N C -1.499 173.961 175.510 -0.084 0.000 1.182 122 N CA -0.650 52.392 53.050 -0.012 0.000 0.969 122 N CB 1.657 40.178 38.487 0.056 0.000 1.201 122 N HN 0.651 nan 8.380 nan 0.000 0.523 123 Q N 0.711 120.462 119.800 -0.082 0.000 2.337 123 Q HA 0.385 4.688 4.340 -0.063 0.000 0.270 123 Q C -1.355 174.640 176.000 -0.009 0.000 1.043 123 Q CA -0.662 55.074 55.803 -0.112 0.000 0.794 123 Q CB 1.837 30.575 28.738 0.001 0.000 1.281 123 Q HN 0.461 nan 8.270 nan 0.000 0.446 124 Y N 2.388 122.533 120.300 -0.257 0.000 2.356 124 Y HA 0.494 5.004 4.550 -0.066 0.000 0.334 124 Y C -0.164 175.435 175.900 -0.502 0.000 0.958 124 Y CA -1.132 56.597 58.100 -0.617 0.000 1.196 124 Y CB 0.565 38.274 38.460 -1.252 0.000 1.137 124 Y HN 0.436 nan 8.280 nan 0.000 0.485 125 I N 2.019 122.589 120.570 -0.001 0.000 2.474 125 I HA 0.456 4.588 4.170 -0.063 0.000 0.294 125 I C -0.183 176.213 176.117 0.465 0.000 1.005 125 I CA -0.629 60.809 61.300 0.230 0.000 1.113 125 I CB 1.942 40.021 38.000 0.132 0.000 1.289 125 I HN 0.336 nan 8.210 nan 0.000 0.436 126 S N 4.650 120.702 115.700 0.587 0.000 2.669 126 S HA 0.427 4.859 4.470 -0.063 0.000 0.315 126 S C -0.421 174.527 174.600 0.580 0.000 1.106 126 S CA -0.545 58.052 58.200 0.661 0.000 1.107 126 S CB 1.360 64.918 63.200 0.597 0.000 0.990 126 S HN 0.286 nan 8.310 nan 0.000 0.471 127 V N 4.543 124.784 119.914 0.544 0.000 2.333 127 V HA 0.378 4.461 4.120 -0.063 0.000 0.274 127 V C 0.672 176.875 176.094 0.181 0.000 1.028 127 V CA -0.822 61.683 62.300 0.342 0.000 0.851 127 V CB 0.841 32.838 31.823 0.290 0.000 1.000 127 V HN 0.746 nan 8.190 nan 0.000 0.456 128 R N 3.979 124.422 120.500 -0.095 0.000 2.484 128 R HA 0.045 4.348 4.340 -0.063 0.000 0.293 128 R C 0.939 177.080 176.300 -0.265 0.000 1.023 128 R CA -0.098 55.613 56.100 -0.649 0.000 1.037 128 R CB 0.378 30.325 30.300 -0.588 0.000 0.951 128 R HN 0.692 nan 8.270 nan 0.000 0.418 129 N N 1.037 119.590 118.700 -0.246 0.000 2.396 129 N HA -0.055 4.647 4.740 -0.063 0.000 0.180 129 N C -0.466 175.001 175.510 -0.073 0.000 1.028 129 N CA 0.839 53.837 53.050 -0.087 0.000 0.893 129 N CB 0.411 38.873 38.487 -0.042 0.000 0.967 129 N HN 0.319 nan 8.380 nan 0.000 0.440 130 S N 1.740 117.376 115.700 -0.108 0.000 2.406 130 S HA 0.361 4.793 4.470 -0.063 0.000 0.224 130 S C -2.607 171.969 174.600 -0.040 0.000 1.426 130 S CA -1.147 57.022 58.200 -0.051 0.000 1.179 130 S CB 1.994 65.175 63.200 -0.032 0.000 1.042 130 S HN 0.002 nan 8.310 nan 0.000 0.479 131 P HA 0.116 nan 4.420 nan 0.000 0.264 131 P C -0.143 177.199 177.300 0.070 0.000 1.183 131 P CA 0.088 63.194 63.100 0.010 0.000 0.763 131 P CB 0.403 32.098 31.700 -0.008 0.000 0.807 132 R N -0.109 120.466 120.500 0.125 0.000 2.764 132 R HA 0.699 5.002 4.340 -0.063 0.000 0.270 132 R C -0.224 176.244 176.300 0.280 0.000 1.014 132 R CA -0.848 55.361 56.100 0.181 0.000 0.904 132 R CB 0.574 30.980 30.300 0.176 0.000 1.236 132 R HN 0.346 nan 8.270 nan 0.000 0.466 133 T N -2.661 112.058 114.554 0.275 0.000 3.091 133 T HA 0.309 4.621 4.350 -0.063 0.000 0.277 133 T C -0.238 174.613 174.700 0.252 0.000 0.996 133 T CA -0.333 61.974 62.100 0.345 0.000 0.897 133 T CB 0.187 69.222 68.868 0.278 0.000 1.109 133 T HN 0.412 nan 8.240 nan 0.000 0.534 134 S N -0.115 115.571 115.700 -0.023 0.000 2.572 134 S HA 0.838 5.270 4.470 -0.063 0.000 0.274 134 S C -0.106 174.056 174.600 -0.731 0.000 1.150 134 S CA -0.455 57.458 58.200 -0.479 0.000 0.944 134 S CB 1.951 65.035 63.200 -0.193 0.000 1.071 134 S HN 0.904 nan 8.310 nan 0.000 0.479 135 G N 1.103 109.174 108.800 -1.216 0.000 2.333 135 G HA2 0.462 4.384 3.960 -0.063 0.000 0.288 135 G HA3 0.462 4.384 3.960 -0.063 0.000 0.288 135 G C -1.626 173.049 174.900 -0.376 0.000 1.286 135 G CA -0.582 44.154 45.100 -0.607 0.000 0.865 135 G HN 0.687 nan 8.290 nan 0.000 0.506 136 T N -0.238 114.331 114.554 0.026 0.000 2.863 136 T HA 0.620 4.932 4.350 -0.063 0.000 0.285 136 T C -0.791 174.057 174.700 0.246 0.000 1.009 136 T CA -0.403 61.787 62.100 0.149 0.000 0.989 136 T CB 1.975 70.882 68.868 0.066 0.000 1.004 136 T HN 0.821 nan 8.240 nan 0.000 0.455 137 V N 3.238 123.289 119.914 0.230 0.000 2.325 137 V HA 0.264 4.346 4.120 -0.063 0.000 0.280 137 V C 0.324 176.429 176.094 0.018 0.000 1.016 137 V CA -0.802 61.580 62.300 0.138 0.000 0.818 137 V CB 1.279 33.157 31.823 0.090 0.000 1.019 137 V HN 1.037 nan 8.190 nan 0.000 0.434 138 T N 4.412 118.957 114.554 -0.016 0.000 3.162 138 T HA 0.043 4.356 4.350 -0.063 0.000 0.264 138 T C 1.613 176.196 174.700 -0.194 0.000 0.959 138 T CA 0.123 62.166 62.100 -0.094 0.000 1.118 138 T CB 0.470 69.278 68.868 -0.099 0.000 0.979 138 T HN 0.691 nan 8.240 nan 0.000 0.679 139 V N 1.201 120.949 119.914 -0.277 0.000 2.453 139 V HA -0.216 3.866 4.120 -0.063 0.000 0.252 139 V C 2.364 177.864 176.094 -0.989 0.000 1.068 139 V CA 1.257 63.172 62.300 -0.641 0.000 1.070 139 V CB -0.548 30.921 31.823 -0.590 0.000 0.664 139 V HN 0.546 nan 8.190 nan 0.000 0.461 140 Q N 0.977 120.483 119.800 -0.490 0.000 2.124 140 Q HA -0.152 4.150 4.340 -0.063 0.000 0.202 140 Q C 2.240 178.022 176.000 -0.364 0.000 0.977 140 Q CA 1.831 57.456 55.803 -0.296 0.000 0.850 140 Q CB -0.602 28.071 28.738 -0.108 0.000 0.901 140 Q HN 0.760 nan 8.270 nan 0.000 0.429 141 N N -0.014 118.443 118.700 -0.406 0.000 2.205 141 N HA -0.152 4.551 4.740 -0.063 0.000 0.186 141 N C 1.576 176.680 175.510 -0.678 0.000 1.015 141 N CA 1.028 53.802 53.050 -0.460 0.000 0.862 141 N CB -0.344 37.861 38.487 -0.469 0.000 0.986 141 N HN 0.455 nan 8.380 nan 0.000 0.429 142 H N -0.923 117.662 119.070 -0.808 0.000 2.403 142 H HA 0.040 4.558 4.556 -0.063 0.000 0.298 142 H C 1.489 176.043 175.328 -1.290 0.000 1.059 142 H CA 0.734 56.058 56.048 -1.207 0.000 1.363 142 H CB -0.172 28.681 29.762 -1.515 0.000 1.410 142 H HN 0.181 nan 8.280 nan 0.000 0.528 143 F N 1.690 121.205 119.950 -0.725 0.000 2.186 143 F HA -0.120 4.367 4.527 -0.065 0.000 0.299 143 F C 2.177 177.854 175.800 -0.204 0.000 1.090 143 F CA 0.464 58.221 58.000 -0.404 0.000 1.307 143 F CB -0.723 38.118 39.000 -0.266 0.000 1.019 143 F HN 0.094 nan 8.300 nan 0.000 0.489 144 N N 0.458 119.117 118.700 -0.067 0.000 2.106 144 N HA -0.099 4.603 4.740 -0.063 0.000 0.188 144 N C 2.121 177.601 175.510 -0.049 0.000 1.029 144 N CA 1.525 54.546 53.050 -0.049 0.000 0.848 144 N CB -0.878 37.553 38.487 -0.092 0.000 1.007 144 N HN 0.218 nan 8.380 nan 0.000 0.423 145 A N 0.550 123.285 122.820 -0.140 0.000 1.933 145 A HA -0.137 4.146 4.320 -0.063 0.000 0.218 145 A C 1.867 179.514 177.584 0.104 0.000 1.175 145 A CA 1.104 53.099 52.037 -0.070 0.000 0.628 145 A CB -0.856 18.047 19.000 -0.161 0.000 0.814 145 A HN 0.330 nan 8.150 nan 0.000 0.444 146 W N -0.412 120.867 121.300 -0.035 0.000 2.379 146 W HA -0.005 4.626 4.660 -0.048 0.000 0.307 146 W C 2.857 179.306 176.519 -0.117 0.000 1.200 146 W CA 0.678 57.970 57.345 -0.088 0.000 1.297 146 W CB -1.337 28.088 29.460 -0.058 0.000 1.140 146 W HN 0.422 nan 8.180 nan 0.000 0.507 147 A N 0.682 123.610 122.820 0.180 0.000 1.902 147 A HA -0.225 4.058 4.320 -0.063 0.000 0.217 147 A C 2.193 179.811 177.584 0.057 0.000 1.181 147 A CA 2.929 55.029 52.037 0.105 0.000 0.623 147 A CB -1.264 17.797 19.000 0.102 0.000 0.818 147 A HN 0.273 nan 8.150 nan 0.000 0.443 148 S N -0.433 115.294 115.700 0.044 0.000 2.447 148 S HA 0.018 4.450 4.470 -0.063 0.000 0.233 148 S C 1.377 175.983 174.600 0.010 0.000 1.006 148 S CA 1.288 59.499 58.200 0.018 0.000 0.957 148 S CB -0.456 62.747 63.200 0.005 0.000 0.773 148 S HN 0.428 nan 8.310 nan 0.000 0.507 149 L N 0.785 122.017 121.223 0.015 0.000 2.628 149 L HA 0.406 4.709 4.340 -0.063 0.000 0.229 149 L C 1.691 178.541 176.870 -0.033 0.000 1.137 149 L CA 0.266 55.102 54.840 -0.006 0.000 0.909 149 L CB -0.162 41.900 42.059 0.004 0.000 1.137 149 L HN 0.567 nan 8.230 nan 0.000 0.470 150 G N 0.448 109.231 108.800 -0.028 0.000 2.157 150 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.239 150 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.239 150 G C 0.234 175.086 174.900 -0.079 0.000 0.982 150 G CA -0.388 44.691 45.100 -0.036 0.000 0.650 150 G HN 0.214 nan 8.290 nan 0.000 0.527 151 L N 2.307 123.412 121.223 -0.196 0.000 2.356 151 L HA 0.290 4.593 4.340 -0.063 0.000 0.282 151 L C 0.815 177.515 176.870 -0.283 0.000 1.132 151 L CA -0.650 53.820 54.840 -0.617 0.000 0.923 151 L CB 0.261 41.656 42.059 -1.106 0.000 1.278 151 L HN 0.272 nan 8.230 nan 0.000 0.436 152 H N 4.646 123.674 119.070 -0.070 0.000 2.690 152 H HA 0.358 4.875 4.556 -0.065 0.000 0.314 152 H C -0.723 174.774 175.328 0.282 0.000 1.069 152 H CA -0.481 55.630 56.048 0.106 0.000 1.436 152 H CB 1.060 30.870 29.762 0.081 0.000 1.462 152 H HN 0.468 nan 8.280 nan 0.000 0.511 153 L N 4.039 125.175 121.223 -0.145 0.000 2.352 153 L HA 0.395 4.697 4.340 -0.063 0.000 0.269 153 L C 1.108 177.748 176.870 -0.383 0.000 1.034 153 L CA -0.468 54.281 54.840 -0.151 0.000 0.806 153 L CB 1.814 43.798 42.059 -0.125 0.000 1.244 153 L HN 0.713 nan 8.230 nan 0.000 0.447 154 G N 0.140 108.801 108.800 -0.231 0.000 3.099 154 G HA2 0.327 4.249 3.960 -0.063 0.000 0.151 154 G HA3 0.327 4.249 3.960 -0.063 0.000 0.151 154 G C -0.851 173.961 174.900 -0.146 0.000 1.265 154 G CA -0.489 44.501 45.100 -0.184 0.000 0.981 154 G HN 0.555 nan 8.290 nan 0.000 0.601 155 Q N 0.624 120.367 119.800 -0.096 0.000 2.313 155 Q HA 0.258 4.561 4.340 -0.063 0.000 0.266 155 Q C -0.061 175.888 176.000 -0.084 0.000 0.989 155 Q CA -0.096 55.658 55.803 -0.082 0.000 0.890 155 Q CB 1.081 29.787 28.738 -0.054 0.000 1.200 155 Q HN 0.207 nan 8.270 nan 0.000 0.396 156 M N 2.603 122.150 119.600 -0.089 0.000 2.238 156 M HA 0.051 4.493 4.480 -0.063 0.000 0.350 156 M C 0.249 176.524 176.300 -0.042 0.000 1.321 156 M CA 0.585 55.843 55.300 -0.070 0.000 1.097 156 M CB 0.041 32.599 32.600 -0.070 0.000 1.713 156 M HN 0.743 nan 8.290 nan 0.000 0.455 157 N N 2.188 120.859 118.700 -0.049 0.000 3.084 157 N HA 0.275 4.977 4.740 -0.063 0.000 0.336 157 N C -1.040 174.434 175.510 -0.059 0.000 1.391 157 N CA -0.397 52.610 53.050 -0.070 0.000 0.712 157 N CB 0.689 39.100 38.487 -0.125 0.000 1.248 157 N HN 0.472 nan 8.380 nan 0.000 0.545 158 Y N 0.685 120.881 120.300 -0.175 0.000 2.426 158 Y HA 0.281 4.793 4.550 -0.062 0.000 0.344 158 Y C -0.095 175.748 175.900 -0.094 0.000 1.256 158 Y CA -0.427 57.525 58.100 -0.247 0.000 1.451 158 Y CB 0.248 38.276 38.460 -0.721 0.000 1.342 158 Y HN 0.327 nan 8.280 nan 0.000 0.600 159 Q N 3.627 123.588 119.800 0.269 0.000 2.309 159 Q HA 0.598 4.901 4.340 -0.063 0.000 0.254 159 Q C -1.962 174.300 176.000 0.437 0.000 0.938 159 Q CA -0.807 55.163 55.803 0.278 0.000 0.789 159 Q CB 1.871 30.812 28.738 0.338 0.000 1.313 159 Q HN 0.927 nan 8.270 nan 0.000 0.438 160 V N 0.075 120.195 119.914 0.343 0.000 3.155 160 V HA 0.755 4.837 4.120 -0.063 0.000 0.313 160 V C -0.774 175.450 176.094 0.216 0.000 1.162 160 V CA -0.844 61.621 62.300 0.276 0.000 1.048 160 V CB 2.048 34.010 31.823 0.232 0.000 1.092 160 V HN 0.418 nan 8.190 nan 0.000 0.447 161 V N 1.832 121.840 119.914 0.157 0.000 2.328 161 V HA 0.837 4.920 4.120 -0.063 0.000 0.278 161 V C 0.491 176.605 176.094 0.034 0.000 1.021 161 V CA 0.490 62.877 62.300 0.146 0.000 0.838 161 V CB 0.537 32.523 31.823 0.271 0.000 0.999 161 V HN 1.393 nan 8.190 nan 0.000 0.447 162 A N 4.937 127.735 122.820 -0.035 0.000 2.423 162 A HA 0.937 5.219 4.320 -0.063 0.000 0.304 162 A C -1.026 176.488 177.584 -0.118 0.000 1.104 162 A CA -0.630 51.300 52.037 -0.179 0.000 0.757 162 A CB 2.096 20.946 19.000 -0.251 0.000 1.313 162 A HN 0.537 nan 8.150 nan 0.000 0.423 163 V N 1.088 120.935 119.914 -0.112 0.000 2.495 163 V HA 0.589 4.671 4.120 -0.063 0.000 0.298 163 V C -0.172 175.729 176.094 -0.321 0.000 1.031 163 V CA -0.344 61.928 62.300 -0.048 0.000 0.871 163 V CB 1.470 33.467 31.823 0.289 0.000 0.988 163 V HN 0.987 nan 8.190 nan 0.000 0.432 164 E N 2.661 122.598 120.200 -0.439 0.000 2.293 164 E HA 0.779 5.091 4.350 -0.063 0.000 0.270 164 E C -0.473 175.639 176.600 -0.812 0.000 0.879 164 E CA -0.402 55.566 56.400 -0.720 0.000 0.756 164 E CB 2.399 31.886 29.700 -0.355 0.000 1.208 164 E HN 0.869 nan 8.360 nan 0.000 0.428 165 G N 2.336 110.423 108.800 -1.189 0.000 2.600 165 G HA2 0.637 4.560 3.960 -0.063 0.000 0.293 165 G HA3 0.637 4.560 3.960 -0.063 0.000 0.293 165 G C -2.144 172.761 174.900 0.008 0.000 1.408 165 G CA -0.276 44.428 45.100 -0.661 0.000 0.782 165 G HN 0.707 nan 8.290 nan 0.000 0.482 166 W N -2.836 118.492 121.300 0.046 0.000 3.079 166 W HA 0.525 5.153 4.660 -0.053 0.000 0.329 166 W C 0.678 177.308 176.519 0.184 0.000 1.181 166 W CA -0.594 56.846 57.345 0.158 0.000 1.160 166 W CB 0.516 30.029 29.460 0.087 0.000 1.423 166 W HN 2.236 nan 8.180 nan 0.000 0.566 167 G N 0.215 109.284 108.800 0.449 0.000 2.153 167 G HA2 0.364 4.286 3.960 -0.063 0.000 0.252 167 G HA3 0.364 4.286 3.960 -0.063 0.000 0.252 167 G C 0.393 175.412 174.900 0.197 0.000 0.994 167 G CA 0.946 46.222 45.100 0.294 0.000 0.698 167 G HN 2.462 nan 8.290 nan 0.000 0.521 168 G N -1.814 107.135 108.800 0.249 0.000 2.364 168 G HA2 0.818 4.740 3.960 -0.063 0.000 0.286 168 G HA3 0.818 4.740 3.960 -0.063 0.000 0.286 168 G C -0.375 174.648 174.900 0.206 0.000 1.241 168 G CA 0.725 45.932 45.100 0.178 0.000 0.887 168 G HN 1.843 nan 8.290 nan 0.000 0.484 169 S N -1.591 114.095 115.700 -0.022 0.000 2.677 169 S HA 0.996 5.428 4.470 -0.063 0.000 0.304 169 S C 0.087 174.208 174.600 -0.797 0.000 1.108 169 S CA 0.273 58.234 58.200 -0.398 0.000 0.944 169 S CB 2.002 65.024 63.200 -0.296 0.000 1.127 169 S HN 2.598 nan 8.310 nan 0.000 0.511 170 G N -0.094 107.792 108.800 -1.524 0.000 2.315 170 G HA2 0.554 4.477 3.960 -0.063 0.000 0.294 170 G HA3 0.554 4.477 3.960 -0.063 0.000 0.294 170 G C -1.144 172.725 174.900 -1.719 0.000 1.300 170 G CA -0.123 44.038 45.100 -1.564 0.000 0.843 170 G HN 1.895 nan 8.290 nan 0.000 0.527 171 S N -1.666 113.433 115.700 -1.002 0.000 2.570 171 S HA 0.996 5.429 4.470 -0.063 0.000 0.270 171 S C -0.669 173.988 174.600 0.094 0.000 1.149 171 S CA 0.132 58.146 58.200 -0.310 0.000 0.837 171 S CB 1.674 64.754 63.200 -0.200 0.000 1.124 171 S HN 2.607 nan 8.310 nan 0.000 0.465 172 A N 0.821 123.829 122.820 0.312 0.000 2.540 172 A HA 0.802 5.084 4.320 -0.063 0.000 0.297 172 A C -0.893 176.783 177.584 0.153 0.000 1.056 172 A CA -0.672 51.573 52.037 0.346 0.000 0.700 172 A CB 1.582 20.988 19.000 0.676 0.000 1.280 172 A HN 1.018 nan 8.150 nan 0.000 0.398 173 S N 2.249 117.974 115.700 0.042 0.000 2.774 173 S HA 0.538 4.970 4.470 -0.063 0.000 0.297 173 S C -0.886 173.627 174.600 -0.145 0.000 1.143 173 S CA -0.490 57.661 58.200 -0.081 0.000 1.090 173 S CB 1.030 64.218 63.200 -0.020 0.000 1.019 173 S HN 0.623 nan 8.310 nan 0.000 0.482 174 Q N 1.487 121.044 119.800 -0.404 0.000 2.365 174 Q HA 0.547 4.850 4.340 -0.063 0.000 0.269 174 Q C -0.842 175.050 176.000 -0.180 0.000 1.061 174 Q CA -0.565 55.063 55.803 -0.292 0.000 0.816 174 Q CB 2.289 30.797 28.738 -0.383 0.000 1.325 174 Q HN 0.536 nan 8.270 nan 0.000 0.446 175 S N 0.921 116.620 115.700 -0.002 0.000 2.462 175 S HA 0.627 5.059 4.470 -0.063 0.000 0.294 175 S C -0.211 174.483 174.600 0.157 0.000 1.144 175 S CA -0.621 57.615 58.200 0.061 0.000 1.088 175 S CB 1.274 64.503 63.200 0.049 0.000 1.009 175 S HN 0.317 nan 8.310 nan 0.000 0.484 176 V N 2.925 122.953 119.914 0.189 0.000 2.604 176 V HA 0.910 4.993 4.120 -0.063 0.000 0.305 176 V C -0.135 176.123 176.094 0.273 0.000 1.043 176 V CA -0.440 62.018 62.300 0.263 0.000 0.888 176 V CB 1.655 33.625 31.823 0.245 0.000 0.995 176 V HN 1.077 nan 8.190 nan 0.000 0.429 177 S N 3.434 119.378 115.700 0.406 0.000 2.643 177 S HA 0.667 5.100 4.470 -0.063 0.000 0.266 177 S C -1.172 173.692 174.600 0.440 0.000 1.130 177 S CA -0.522 57.958 58.200 0.466 0.000 0.817 177 S CB 1.969 65.330 63.200 0.268 0.000 1.107 177 S HN 1.195 nan 8.310 nan 0.000 0.471 178 N N 0.000 118.882 118.700 0.304 0.000 1.763 178 N HA 0.000 4.702 4.740 -0.063 0.000 0.220 178 N CA 0.000 53.074 53.050 0.040 0.000 0.885 178 N CB 0.000 38.299 38.487 -0.313 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667