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 2d7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE MIVIMDNGGQ YVHRIWRTLR YLGVETKIIP NTTPLEEIKA MNPKGIIFSG DATA SEQUENCE GPSLENTGNC EKVLEHYDEF NVPILGICLG HQLIAKFFGG KVGRGEKAEY DATA SEQUENCE SLVEIEIIDE DEIFKGLPKR LKVWESHMDE VKELPPKFKI LARSETCPIE DATA SEQUENCE AMKHEELPIY GVQFHPEVAH TEKGEEILRN FAKLCGEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.326 176.300 0.044 0.000 1.140 2 M CA 0.000 55.320 55.300 0.034 0.000 0.988 2 M CB 0.000 32.628 32.600 0.046 0.000 1.302 3 I N 5.160 125.766 120.570 0.059 0.000 2.312 3 I HA 0.458 4.632 4.170 0.006 0.000 0.290 3 I C -0.354 175.832 176.117 0.116 0.000 1.008 3 I CA -1.124 60.230 61.300 0.090 0.000 1.226 3 I CB 1.386 39.452 38.000 0.110 0.000 1.371 3 I HN 0.443 nan 8.210 nan 0.000 0.468 4 V N 8.012 127.988 119.914 0.103 0.000 2.461 4 V HA 0.291 4.415 4.120 0.006 0.000 0.275 4 V C 0.252 176.405 176.094 0.099 0.000 1.047 4 V CA -0.222 62.138 62.300 0.099 0.000 0.955 4 V CB 1.345 33.212 31.823 0.073 0.000 0.988 4 V HN 0.466 nan 8.190 nan 0.000 0.471 5 I N 6.023 126.661 120.570 0.113 0.000 2.328 5 I HA 0.369 4.543 4.170 0.006 0.000 0.287 5 I C 0.130 176.298 176.117 0.084 0.000 1.012 5 I CA -0.133 61.228 61.300 0.102 0.000 1.195 5 I CB 1.304 39.377 38.000 0.122 0.000 1.350 5 I HN 0.453 nan 8.210 nan 0.000 0.464 6 M N 5.298 124.968 119.600 0.118 0.000 2.143 6 M HA 0.134 4.617 4.480 0.006 0.000 0.348 6 M C -0.264 176.081 176.300 0.074 0.000 1.375 6 M CA -0.246 55.119 55.300 0.108 0.000 1.124 6 M CB 0.397 33.107 32.600 0.183 0.000 1.669 6 M HN 0.390 nan 8.290 nan 0.000 0.469 7 D N 3.104 123.518 120.400 0.023 0.000 2.374 7 D HA 0.104 4.747 4.640 0.006 0.000 0.240 7 D C 0.128 176.429 176.300 0.002 0.000 1.229 7 D CA 0.218 54.217 54.000 -0.001 0.000 0.895 7 D CB 0.198 40.973 40.800 -0.041 0.000 1.046 7 D HN 0.541 nan 8.370 nan 0.000 0.498 8 N N 1.949 120.660 118.700 0.019 0.000 2.370 8 N HA 0.197 4.941 4.740 0.006 0.000 0.198 8 N C 1.108 176.626 175.510 0.013 0.000 1.156 8 N CA 0.198 53.254 53.050 0.010 0.000 0.839 8 N CB 0.591 39.087 38.487 0.016 0.000 0.989 8 N HN 0.576 nan 8.380 nan 0.000 0.468 9 G N -0.327 108.478 108.800 0.009 0.000 2.159 9 G HA2 -0.209 3.754 3.960 0.006 0.000 0.227 9 G HA3 -0.209 3.754 3.960 0.006 0.000 0.227 9 G C 0.411 175.316 174.900 0.008 0.000 0.986 9 G CA -0.307 44.796 45.100 0.005 0.000 0.651 9 G HN 0.490 nan 8.290 nan 0.000 0.523 10 G N -0.290 108.525 108.800 0.025 0.000 2.606 10 G HA2 0.509 4.472 3.960 0.006 0.000 0.252 10 G HA3 0.509 4.472 3.960 0.006 0.000 0.252 10 G C 1.013 175.882 174.900 -0.052 0.000 1.206 10 G CA 0.552 45.660 45.100 0.013 0.000 0.861 10 G HN 0.851 nan 8.290 nan 0.000 0.561 11 Q N -0.784 118.894 119.800 -0.204 0.000 2.369 11 Q HA -0.054 4.289 4.340 0.006 0.000 0.206 11 Q C 0.479 176.334 176.000 -0.241 0.000 0.963 11 Q CA 1.217 56.839 55.803 -0.302 0.000 0.894 11 Q CB -0.076 28.350 28.738 -0.519 0.000 0.965 11 Q HN 0.620 nan 8.270 nan 0.000 0.475 12 Y N -0.062 120.243 120.300 0.009 0.000 2.555 12 Y HA 0.235 4.790 4.550 0.007 0.000 0.259 12 Y C 1.728 177.667 175.900 0.065 0.000 1.179 12 Y CA -0.842 57.263 58.100 0.008 0.000 1.230 12 Y CB 0.566 38.986 38.460 -0.067 0.000 1.146 12 Y HN -0.071 nan 8.280 nan 0.000 0.526 13 V N -0.375 119.629 119.914 0.151 0.000 2.407 13 V HA -0.295 3.829 4.120 0.006 0.000 0.248 13 V C 2.243 178.351 176.094 0.023 0.000 1.055 13 V CA 1.950 64.284 62.300 0.058 0.000 1.049 13 V CB -0.491 31.285 31.823 -0.078 0.000 0.662 13 V HN 0.537 nan 8.190 nan 0.000 0.455 14 H N 0.388 119.538 119.070 0.133 0.000 2.456 14 H HA -0.047 4.512 4.556 0.006 0.000 0.296 14 H C 2.509 177.979 175.328 0.237 0.000 1.079 14 H CA 1.336 57.484 56.048 0.167 0.000 1.322 14 H CB 0.032 29.853 29.762 0.099 0.000 1.388 14 H HN 0.440 nan 8.280 nan 0.000 0.538 15 R N 0.230 120.896 120.500 0.277 0.000 2.115 15 R HA -0.030 4.314 4.340 0.006 0.000 0.230 15 R C 2.427 178.828 176.300 0.169 0.000 1.111 15 R CA 0.734 56.947 56.100 0.188 0.000 0.976 15 R CB -0.052 30.312 30.300 0.106 0.000 0.870 15 R HN 0.277 nan 8.270 nan 0.000 0.445 16 I N -0.672 120.010 120.570 0.186 0.000 2.179 16 I HA -0.282 3.892 4.170 0.006 0.000 0.242 16 I C 2.337 178.571 176.117 0.196 0.000 1.088 16 I CA 1.360 62.755 61.300 0.158 0.000 1.357 16 I CB -0.380 37.708 38.000 0.146 0.000 1.051 16 I HN 0.269 nan 8.210 nan 0.000 0.409 17 W N 2.353 123.687 121.300 0.057 0.000 2.355 17 W HA -0.174 4.490 4.660 0.006 0.000 0.309 17 W C 2.718 179.286 176.519 0.081 0.000 1.206 17 W CA 1.414 58.797 57.345 0.063 0.000 1.284 17 W CB -0.140 29.355 29.460 0.058 0.000 1.145 17 W HN -0.122 nan 8.180 nan 0.000 0.502 18 R N -0.630 120.006 120.500 0.227 0.000 2.096 18 R HA -0.117 4.227 4.340 0.006 0.000 0.235 18 R C 2.131 178.410 176.300 -0.035 0.000 1.127 18 R CA 1.972 58.082 56.100 0.017 0.000 0.968 18 R CB -0.952 29.447 30.300 0.164 0.000 0.861 18 R HN 0.140 nan 8.270 nan 0.000 0.440 19 T N 1.623 116.190 114.554 0.022 0.000 2.674 19 T HA -0.101 4.252 4.350 0.006 0.000 0.265 19 T C 1.869 176.587 174.700 0.031 0.000 1.039 19 T CA 1.116 63.242 62.100 0.042 0.000 1.150 19 T CB -0.165 68.731 68.868 0.047 0.000 0.864 19 T HN 0.126 nan 8.240 nan 0.000 0.427 20 L N 0.424 121.624 121.223 -0.039 0.000 2.046 20 L HA -0.106 4.238 4.340 0.006 0.000 0.208 20 L C 2.989 179.752 176.870 -0.178 0.000 1.077 20 L CA 1.098 55.886 54.840 -0.086 0.000 0.747 20 L CB -0.468 41.545 42.059 -0.078 0.000 0.896 20 L HN 0.090 nan 8.230 nan 0.000 0.432 21 R N -0.542 119.752 120.500 -0.343 0.000 2.081 21 R HA -0.214 4.129 4.340 0.006 0.000 0.235 21 R C 2.141 178.334 176.300 -0.178 0.000 1.131 21 R CA 1.481 57.356 56.100 -0.375 0.000 0.960 21 R CB -1.051 28.850 30.300 -0.665 0.000 0.856 21 R HN 0.369 nan 8.270 nan 0.000 0.436 22 Y N 1.423 121.610 120.300 -0.188 0.000 2.274 22 Y HA -0.092 4.461 4.550 0.005 0.000 0.290 22 Y C 1.921 177.766 175.900 -0.091 0.000 1.145 22 Y CA 1.237 59.268 58.100 -0.115 0.000 1.203 22 Y CB -0.299 38.111 38.460 -0.083 0.000 0.984 22 Y HN -0.066 nan 8.280 nan 0.000 0.533 23 L N -0.321 120.801 121.223 -0.168 0.000 2.552 23 L HA 0.113 4.457 4.340 0.006 0.000 0.227 23 L C 1.661 178.415 176.870 -0.194 0.000 1.146 23 L CA 0.805 55.529 54.840 -0.194 0.000 0.858 23 L CB -0.716 41.308 42.059 -0.058 0.000 0.969 23 L HN 0.495 nan 8.230 nan 0.000 0.451 24 G N 0.241 108.925 108.800 -0.193 0.000 2.149 24 G HA2 -0.223 3.740 3.960 0.006 0.000 0.235 24 G HA3 -0.223 3.740 3.960 0.006 0.000 0.235 24 G C -0.008 174.820 174.900 -0.120 0.000 1.018 24 G CA -0.045 44.961 45.100 -0.156 0.000 0.728 24 G HN 0.099 nan 8.290 nan 0.000 0.508 25 V N 0.677 120.518 119.914 -0.122 0.000 2.407 25 V HA 0.419 4.543 4.120 0.006 0.000 0.278 25 V C 0.828 176.865 176.094 -0.095 0.000 1.037 25 V CA -0.579 61.665 62.300 -0.093 0.000 0.900 25 V CB 1.779 33.557 31.823 -0.074 0.000 0.983 25 V HN 0.480 nan 8.190 nan 0.000 0.459 26 E N 3.333 123.501 120.200 -0.053 0.000 2.415 26 E HA 0.272 4.625 4.350 0.006 0.000 0.260 26 E C -0.278 176.331 176.600 0.014 0.000 1.016 26 E CA 0.227 56.616 56.400 -0.018 0.000 0.924 26 E CB 0.609 30.312 29.700 0.005 0.000 0.961 26 E HN 0.803 nan 8.360 nan 0.000 0.459 27 T N 3.634 118.220 114.554 0.055 0.000 2.889 27 T HA 0.437 4.791 4.350 0.006 0.000 0.315 27 T C -1.643 173.297 174.700 0.400 0.000 1.291 27 T CA -0.854 61.339 62.100 0.155 0.000 1.028 27 T CB 1.133 70.044 68.868 0.071 0.000 1.235 27 T HN 0.445 nan 8.240 nan 0.000 0.491 28 K N 3.071 123.682 120.400 0.352 0.000 2.501 28 K HA 0.543 4.867 4.320 0.006 0.000 0.252 28 K C -0.946 175.753 176.600 0.166 0.000 0.934 28 K CA -0.776 55.676 56.287 0.275 0.000 0.797 28 K CB 2.224 34.815 32.500 0.153 0.000 1.270 28 K HN 0.538 nan 8.250 nan 0.000 0.431 29 I N 4.833 125.399 120.570 -0.008 0.000 2.365 29 I HA 0.349 4.523 4.170 0.006 0.000 0.291 29 I C 0.272 176.362 176.117 -0.045 0.000 1.004 29 I CA -0.700 60.569 61.300 -0.053 0.000 1.311 29 I CB 0.661 38.536 38.000 -0.209 0.000 1.401 29 I HN 0.492 nan 8.210 nan 0.000 0.491 30 I N 4.363 124.927 120.570 -0.009 0.000 2.740 30 I HA 0.656 4.829 4.170 0.006 0.000 0.303 30 I C -2.722 173.391 176.117 -0.008 0.000 1.044 30 I CA -2.847 58.451 61.300 -0.004 0.000 1.064 30 I CB 1.860 39.874 38.000 0.023 0.000 1.249 30 I HN 0.197 nan 8.210 nan 0.000 0.433 31 P HA 0.033 nan 4.420 nan 0.000 0.265 31 P C 0.081 177.381 177.300 -0.000 0.000 1.193 31 P CA 0.063 63.158 63.100 -0.008 0.000 0.765 31 P CB 0.368 32.064 31.700 -0.006 0.000 0.823 32 N N 1.309 120.005 118.700 -0.007 0.000 2.348 32 N HA -0.143 4.600 4.740 0.006 0.000 0.185 32 N C 0.744 176.243 175.510 -0.018 0.000 1.019 32 N CA 1.864 54.904 53.050 -0.016 0.000 0.880 32 N CB -1.509 36.957 38.487 -0.035 0.000 0.965 32 N HN 0.388 nan 8.380 nan 0.000 0.437 33 T N -4.467 110.081 114.554 -0.010 0.000 3.169 33 T HA 0.094 4.447 4.350 0.006 0.000 0.250 33 T C 0.387 175.093 174.700 0.009 0.000 1.111 33 T CA -0.361 61.736 62.100 -0.003 0.000 1.010 33 T CB -0.883 67.983 68.868 -0.004 0.000 0.984 33 T HN 0.013 nan 8.240 nan 0.000 0.537 34 T N 5.093 119.655 114.554 0.014 0.000 2.871 34 T HA 0.190 4.544 4.350 0.006 0.000 0.296 34 T C -2.383 172.340 174.700 0.038 0.000 0.998 34 T CA -0.659 61.456 62.100 0.026 0.000 1.162 34 T CB 0.411 69.298 68.868 0.032 0.000 0.947 34 T HN 0.217 nan 8.240 nan 0.000 0.536 35 P HA 0.096 nan 4.420 nan 0.000 0.266 35 P C 0.800 178.143 177.300 0.073 0.000 1.195 35 P CA -0.386 62.742 63.100 0.048 0.000 0.768 35 P CB 0.498 32.218 31.700 0.034 0.000 0.838 36 L N 3.042 124.320 121.223 0.092 0.000 2.083 36 L HA -0.204 4.139 4.340 0.006 0.000 0.209 36 L C 2.344 179.294 176.870 0.134 0.000 1.083 36 L CA 1.857 56.797 54.840 0.167 0.000 0.752 36 L CB -1.171 40.983 42.059 0.159 0.000 0.899 36 L HN 0.540 nan 8.230 nan 0.000 0.433 37 E N -0.684 119.545 120.200 0.048 0.000 2.118 37 E HA -0.272 4.081 4.350 0.006 0.000 0.195 37 E C 1.804 178.432 176.600 0.046 0.000 0.992 37 E CA 1.671 58.080 56.400 0.015 0.000 0.804 37 E CB -0.341 29.354 29.700 -0.009 0.000 0.741 37 E HN 0.595 nan 8.360 nan 0.000 0.458 38 E N 0.598 120.835 120.200 0.060 0.000 2.107 38 E HA -0.104 4.250 4.350 0.006 0.000 0.191 38 E C 2.247 178.899 176.600 0.087 0.000 0.982 38 E CA 1.168 57.603 56.400 0.058 0.000 0.809 38 E CB -0.093 29.636 29.700 0.047 0.000 0.756 38 E HN 0.424 nan 8.360 nan 0.000 0.459 39 I N 1.294 121.942 120.570 0.129 0.000 2.264 39 I HA -0.261 3.912 4.170 0.006 0.000 0.248 39 I C 2.588 178.861 176.117 0.260 0.000 1.111 39 I CA 0.924 62.335 61.300 0.185 0.000 1.382 39 I CB -0.289 37.829 38.000 0.196 0.000 1.060 39 I HN -0.009 nan 8.210 nan 0.000 0.418 40 K N 1.697 122.233 120.400 0.226 0.000 2.103 40 K HA -0.057 4.266 4.320 0.006 0.000 0.204 40 K C 2.069 178.703 176.600 0.057 0.000 1.052 40 K CA 1.419 57.772 56.287 0.110 0.000 0.945 40 K CB -0.086 32.368 32.500 -0.077 0.000 0.722 40 K HN 0.285 nan 8.250 nan 0.000 0.443 41 A N 0.751 123.600 122.820 0.048 0.000 2.121 41 A HA -0.080 4.243 4.320 0.006 0.000 0.218 41 A C 1.954 179.564 177.584 0.043 0.000 1.154 41 A CA 1.030 53.086 52.037 0.031 0.000 0.679 41 A CB -0.409 18.606 19.000 0.026 0.000 0.795 41 A HN 0.333 nan 8.150 nan 0.000 0.458 42 M N -0.522 119.118 119.600 0.068 0.000 2.619 42 M HA 0.029 4.512 4.480 0.006 0.000 0.251 42 M C -0.139 176.200 176.300 0.065 0.000 1.106 42 M CA 0.030 55.370 55.300 0.068 0.000 1.086 42 M CB -0.200 32.449 32.600 0.082 0.000 1.465 42 M HN 0.338 nan 8.290 nan 0.000 0.506 43 N N 0.065 118.804 118.700 0.066 0.000 2.714 43 N HA -0.089 4.655 4.740 0.006 0.000 0.253 43 N C -2.554 172.997 175.510 0.068 0.000 1.024 43 N CA 0.523 53.605 53.050 0.053 0.000 0.726 43 N CB -1.472 37.031 38.487 0.027 0.000 0.908 43 N HN 0.282 nan 8.380 nan 0.000 0.542 44 P HA 0.056 nan 4.420 nan 0.000 0.268 44 P C 0.686 178.029 177.300 0.073 0.000 1.204 44 P CA 0.008 63.166 63.100 0.096 0.000 0.768 44 P CB 0.806 32.581 31.700 0.125 0.000 0.842 45 K N 1.101 121.523 120.400 0.037 0.000 2.393 45 K HA 0.296 4.619 4.320 0.006 0.000 0.193 45 K C 1.075 177.667 176.600 -0.014 0.000 1.026 45 K CA 0.239 56.528 56.287 0.003 0.000 1.064 45 K CB 0.326 32.810 32.500 -0.027 0.000 0.833 45 K HN 0.716 nan 8.250 nan 0.000 0.521 46 G N 0.474 109.289 108.800 0.025 0.000 2.632 46 G HA2 0.576 4.539 3.960 0.006 0.000 0.292 46 G HA3 0.576 4.539 3.960 0.006 0.000 0.292 46 G C -1.562 173.406 174.900 0.114 0.000 1.465 46 G CA -0.738 44.400 45.100 0.062 0.000 0.824 46 G HN -0.006 nan 8.290 nan 0.000 0.509 47 I N 0.739 121.389 120.570 0.132 0.000 2.533 47 I HA 0.474 4.647 4.170 0.006 0.000 0.290 47 I C -0.635 175.416 176.117 -0.111 0.000 1.056 47 I CA -0.780 60.516 61.300 -0.007 0.000 1.057 47 I CB 2.445 40.357 38.000 -0.146 0.000 1.240 47 I HN 0.239 nan 8.210 nan 0.000 0.423 48 I N 5.406 125.919 120.570 -0.096 0.000 2.406 48 I HA 0.350 4.524 4.170 0.006 0.000 0.290 48 I C -1.042 175.065 176.117 -0.017 0.000 0.999 48 I CA -0.588 60.610 61.300 -0.171 0.000 1.124 48 I CB 1.399 39.346 38.000 -0.087 0.000 1.289 48 I HN 0.276 nan 8.210 nan 0.000 0.441 49 F N 4.466 124.392 119.950 -0.040 0.000 2.390 49 F HA 0.267 4.798 4.527 0.006 0.000 0.361 49 F C 1.068 176.859 175.800 -0.014 0.000 1.124 49 F CA -1.058 56.929 58.000 -0.021 0.000 1.149 49 F CB 0.893 39.885 39.000 -0.013 0.000 1.160 49 F HN 0.407 nan 8.300 nan 0.000 0.501 50 S N 2.059 117.870 115.700 0.185 0.000 2.608 50 S HA 0.612 5.086 4.470 0.006 0.000 0.261 50 S C 0.672 175.357 174.600 0.142 0.000 1.314 50 S CA -0.334 57.947 58.200 0.134 0.000 0.992 50 S CB 0.940 64.204 63.200 0.106 0.000 0.935 50 S HN 0.799 nan 8.310 nan 0.000 0.564 51 G N -0.480 108.433 108.800 0.189 0.000 2.684 51 G HA2 0.551 4.514 3.960 0.006 0.000 0.255 51 G HA3 0.551 4.514 3.960 0.006 0.000 0.255 51 G C 0.293 175.283 174.900 0.151 0.000 1.219 51 G CA -0.308 44.922 45.100 0.218 0.000 0.901 51 G HN 1.499 nan 8.290 nan 0.000 0.548 52 G N -1.455 107.427 108.800 0.136 0.000 2.328 52 G HA2 0.507 4.471 3.960 0.006 0.000 0.295 52 G HA3 0.507 4.471 3.960 0.006 0.000 0.295 52 G C -2.150 172.791 174.900 0.068 0.000 1.413 52 G CA 0.116 45.264 45.100 0.080 0.000 0.817 52 G HN 0.443 nan 8.290 nan 0.000 0.546 53 P HA 0.155 nan 4.420 nan 0.000 0.231 53 P C 0.510 177.824 177.300 0.023 0.000 1.168 53 P CA 0.775 63.897 63.100 0.036 0.000 0.779 53 P CB 0.767 32.481 31.700 0.024 0.000 0.844 54 S N -0.858 114.851 115.700 0.016 0.000 2.566 54 S HA 0.315 4.788 4.470 0.006 0.000 0.273 54 S C 0.571 175.168 174.600 -0.004 0.000 1.157 54 S CA -0.654 57.549 58.200 0.004 0.000 0.938 54 S CB 0.666 63.866 63.200 0.000 0.000 1.087 54 S HN -0.142 nan 8.310 nan 0.000 0.474 55 L N 3.502 124.719 121.223 -0.009 0.000 2.261 55 L HA -0.036 4.307 4.340 0.006 0.000 0.216 55 L C 1.972 178.828 176.870 -0.024 0.000 1.114 55 L CA 1.217 56.046 54.840 -0.020 0.000 0.777 55 L CB -0.178 41.869 42.059 -0.020 0.000 0.910 55 L HN 0.756 nan 8.230 nan 0.000 0.440 56 E N -0.402 119.787 120.200 -0.018 0.000 2.511 56 E HA -0.118 4.235 4.350 0.006 0.000 0.196 56 E C 0.348 176.935 176.600 -0.020 0.000 1.066 56 E CA 0.183 56.572 56.400 -0.018 0.000 0.871 56 E CB -0.078 29.614 29.700 -0.013 0.000 0.863 56 E HN 0.286 nan 8.360 nan 0.000 0.520 57 N N 0.464 119.150 118.700 -0.022 0.000 2.813 57 N HA 0.009 4.753 4.740 0.006 0.000 0.282 57 N C -0.128 175.358 175.510 -0.039 0.000 1.748 57 N CA -0.105 52.930 53.050 -0.025 0.000 0.860 57 N CB 0.490 38.969 38.487 -0.014 0.000 1.204 57 N HN -0.082 nan 8.380 nan 0.000 0.490 58 T N -2.452 112.066 114.554 -0.059 0.000 3.054 58 T HA 0.395 4.748 4.350 0.006 0.000 0.255 58 T C 1.228 175.858 174.700 -0.117 0.000 1.035 58 T CA 0.108 62.148 62.100 -0.101 0.000 0.941 58 T CB 0.035 68.820 68.868 -0.138 0.000 1.026 58 T HN 0.371 nan 8.240 nan 0.000 0.533 59 G N 3.053 111.809 108.800 -0.073 0.000 2.651 59 G HA2 -0.375 3.588 3.960 0.006 0.000 0.315 59 G HA3 -0.375 3.588 3.960 0.006 0.000 0.315 59 G C 0.514 175.370 174.900 -0.074 0.000 1.258 59 G CA 0.469 45.533 45.100 -0.058 0.000 1.002 59 G HN 0.498 nan 8.290 nan 0.000 0.551 60 N N 0.497 119.152 118.700 -0.075 0.000 2.251 60 N HA 0.157 4.901 4.740 0.006 0.000 0.217 60 N C 1.739 177.160 175.510 -0.147 0.000 1.124 60 N CA 0.734 53.745 53.050 -0.064 0.000 0.843 60 N CB -0.408 38.078 38.487 -0.002 0.000 1.024 60 N HN 0.514 nan 8.380 nan 0.000 0.501 61 C N 0.863 119.977 119.300 -0.310 0.000 2.413 61 C HA -0.125 4.338 4.460 0.006 0.000 0.277 61 C C 2.428 177.087 174.990 -0.553 0.000 1.228 61 C CA 0.799 59.391 59.018 -0.709 0.000 1.731 61 C CB -0.644 26.374 27.740 -1.203 0.000 2.042 61 C HN 0.461 nan 8.230 nan 0.000 0.468 62 E N 0.774 120.751 120.200 -0.372 0.000 2.110 62 E HA -0.198 4.155 4.350 0.006 0.000 0.193 62 E C 2.079 178.539 176.600 -0.234 0.000 0.988 62 E CA 1.095 57.312 56.400 -0.305 0.000 0.804 62 E CB -0.205 29.457 29.700 -0.063 0.000 0.745 62 E HN 0.511 nan 8.360 nan 0.000 0.458 63 K N 0.230 120.576 120.400 -0.090 0.000 2.057 63 K HA -0.102 4.222 4.320 0.006 0.000 0.207 63 K C 1.812 178.494 176.600 0.137 0.000 1.049 63 K CA 0.800 57.115 56.287 0.047 0.000 0.931 63 K CB -0.324 32.242 32.500 0.109 0.000 0.714 63 K HN -0.014 nan 8.250 nan 0.000 0.440 64 V N 1.120 121.081 119.914 0.078 0.000 2.287 64 V HA -0.281 3.843 4.120 0.006 0.000 0.248 64 V C 2.214 178.426 176.094 0.196 0.000 1.053 64 V CA 1.948 64.330 62.300 0.136 0.000 1.027 64 V CB -0.431 31.391 31.823 -0.002 0.000 0.646 64 V HN 0.311 nan 8.190 nan 0.000 0.447 65 L N -0.313 120.884 121.223 -0.043 0.000 2.083 65 L HA -0.199 4.145 4.340 0.006 0.000 0.209 65 L C 2.596 179.340 176.870 -0.210 0.000 1.083 65 L CA 1.930 56.621 54.840 -0.247 0.000 0.752 65 L CB -0.674 40.754 42.059 -1.051 0.000 0.899 65 L HN 0.443 nan 8.230 nan 0.000 0.433 66 E N 0.290 120.356 120.200 -0.224 0.000 2.085 66 E HA -0.236 4.118 4.350 0.006 0.000 0.194 66 E C 0.844 177.421 176.600 -0.039 0.000 0.994 66 E CA 1.359 57.739 56.400 -0.034 0.000 0.801 66 E CB 0.040 29.660 29.700 -0.135 0.000 0.743 66 E HN 0.626 nan 8.360 nan 0.000 0.453 67 H N -1.005 118.184 119.070 0.198 0.000 2.577 67 H HA 0.060 4.619 4.556 0.006 0.000 0.306 67 H C 0.172 175.689 175.328 0.315 0.000 1.109 67 H CA -0.364 55.816 56.048 0.220 0.000 1.063 67 H CB 0.202 30.090 29.762 0.211 0.000 1.535 67 H HN 0.201 nan 8.280 nan 0.000 0.532 68 Y N 2.101 122.584 120.300 0.303 0.000 2.274 68 Y HA -0.264 4.289 4.550 0.006 0.000 0.290 68 Y C 2.035 178.083 175.900 0.245 0.000 1.145 68 Y CA 1.744 60.033 58.100 0.315 0.000 1.203 68 Y CB 0.053 38.651 38.460 0.230 0.000 0.984 68 Y HN 0.500 nan 8.280 nan 0.000 0.533 69 D N -0.615 119.865 120.400 0.134 0.000 2.309 69 D HA -0.212 4.432 4.640 0.006 0.000 0.212 69 D C 1.108 177.339 176.300 -0.115 0.000 0.968 69 D CA 1.340 55.344 54.000 0.006 0.000 0.882 69 D CB -0.371 40.476 40.800 0.078 0.000 0.918 69 D HN 0.565 nan 8.370 nan 0.000 0.503 70 E N -1.228 118.868 120.200 -0.173 0.000 2.478 70 E HA 0.062 4.415 4.350 0.006 0.000 0.194 70 E C 0.776 176.977 176.600 -0.665 0.000 1.045 70 E CA 0.162 56.309 56.400 -0.420 0.000 0.868 70 E CB 0.165 29.532 29.700 -0.554 0.000 0.885 70 E HN 0.305 nan 8.360 nan 0.000 0.505 71 F N 0.276 120.097 119.950 -0.215 0.000 2.522 71 F HA 0.182 4.712 4.527 0.006 0.000 0.275 71 F C 0.725 176.316 175.800 -0.348 0.000 0.890 71 F CA -0.239 57.618 58.000 -0.238 0.000 1.157 71 F CB 0.107 38.998 39.000 -0.183 0.000 1.117 71 F HN -0.230 nan 8.300 nan 0.000 0.787 72 N N 1.083 119.451 118.700 -0.554 0.000 2.725 72 N HA -0.132 4.612 4.740 0.006 0.000 0.251 72 N C -0.792 174.632 175.510 -0.143 0.000 1.031 72 N CA 0.940 53.700 53.050 -0.484 0.000 0.720 72 N CB -1.646 36.711 38.487 -0.218 0.000 0.930 72 N HN 0.262 nan 8.380 nan 0.000 0.543 73 V N -4.121 115.762 119.914 -0.052 0.000 3.126 73 V HA 0.817 4.940 4.120 0.006 0.000 0.314 73 V C -2.493 173.732 176.094 0.218 0.000 1.138 73 V CA -2.240 60.111 62.300 0.085 0.000 1.034 73 V CB 2.300 34.164 31.823 0.068 0.000 1.075 73 V HN -0.217 nan 8.190 nan 0.000 0.442 74 P HA 0.475 nan 4.420 nan 0.000 0.271 74 P C -0.829 176.697 177.300 0.376 0.000 1.216 74 P CA 0.241 63.495 63.100 0.257 0.000 0.776 74 P CB 0.362 32.080 31.700 0.030 0.000 0.881 75 I N 2.849 123.638 120.570 0.365 0.000 2.498 75 I HA 0.393 4.567 4.170 0.006 0.000 0.290 75 I C -0.733 175.373 176.117 -0.018 0.000 1.032 75 I CA -0.967 60.373 61.300 0.066 0.000 1.073 75 I CB 2.004 39.918 38.000 -0.144 0.000 1.251 75 I HN 0.134 nan 8.210 nan 0.000 0.426 76 L N 5.800 126.768 121.223 -0.426 0.000 2.372 76 L HA 0.757 5.101 4.340 0.006 0.000 0.274 76 L C -0.228 176.414 176.870 -0.381 0.000 0.988 76 L CA 0.033 54.540 54.840 -0.555 0.000 0.833 76 L CB 1.641 42.934 42.059 -1.277 0.000 1.236 76 L HN 0.596 nan 8.230 nan 0.000 0.410 77 G N 5.871 114.581 108.800 -0.151 0.000 2.332 77 G HA2 0.598 4.562 3.960 0.006 0.000 0.310 77 G HA3 0.598 4.562 3.960 0.006 0.000 0.310 77 G C -0.803 174.074 174.900 -0.039 0.000 1.123 77 G CA -0.438 44.676 45.100 0.024 0.000 0.873 77 G HN 0.601 nan 8.290 nan 0.000 0.460 78 I N 2.400 122.947 120.570 -0.040 0.000 2.355 78 I HA 0.209 4.383 4.170 0.006 0.000 0.288 78 I C 1.114 177.172 176.117 -0.098 0.000 0.999 78 I CA -0.410 60.802 61.300 -0.147 0.000 1.163 78 I CB 1.116 39.040 38.000 -0.127 0.000 1.316 78 I HN 0.842 nan 8.210 nan 0.000 0.454 79 C N 4.480 123.684 119.300 -0.159 0.000 5.867 79 C HA -0.354 4.109 4.460 0.006 0.000 0.327 79 C C 2.230 177.258 174.990 0.064 0.000 2.426 79 C CA 1.719 60.697 59.018 -0.066 0.000 2.191 79 C CB -1.550 26.109 27.740 -0.134 0.000 3.236 79 C HN 0.883 nan 8.230 nan 0.000 0.273 80 L N 2.092 123.361 121.223 0.076 0.000 2.081 80 L HA 0.110 4.454 4.340 0.006 0.000 0.212 80 L C 2.367 179.284 176.870 0.079 0.000 1.080 80 L CA 3.353 58.234 54.840 0.068 0.000 0.754 80 L CB -1.110 40.990 42.059 0.069 0.000 0.893 80 L HN 0.805 nan 8.230 nan 0.000 0.433 81 G N -2.015 106.856 108.800 0.119 0.000 2.422 81 G HA2 -0.322 3.641 3.960 0.006 0.000 0.218 81 G HA3 -0.322 3.641 3.960 0.006 0.000 0.218 81 G C 1.623 176.664 174.900 0.235 0.000 1.146 81 G CA 0.874 46.099 45.100 0.207 0.000 0.769 81 G HN 0.662 nan 8.290 nan 0.000 0.547 82 H N 0.435 119.537 119.070 0.053 0.000 2.321 82 H HA -0.077 4.483 4.556 0.006 0.000 0.300 82 H C 2.611 177.964 175.328 0.042 0.000 1.087 82 H CA 1.791 57.859 56.048 0.034 0.000 1.319 82 H CB 0.093 29.832 29.762 -0.037 0.000 1.379 82 H HN 0.415 nan 8.280 nan 0.000 0.501 83 Q N 0.340 120.099 119.800 -0.067 0.000 2.119 83 Q HA -0.120 4.223 4.340 0.006 0.000 0.201 83 Q C 2.719 178.677 176.000 -0.070 0.000 0.972 83 Q CA 1.605 57.320 55.803 -0.147 0.000 0.847 83 Q CB -0.050 28.652 28.738 -0.061 0.000 0.903 83 Q HN 0.505 nan 8.270 nan 0.000 0.433 84 L N -1.634 119.589 121.223 -0.001 0.000 2.109 84 L HA -0.035 4.308 4.340 0.006 0.000 0.207 84 L C 1.946 178.867 176.870 0.084 0.000 1.086 84 L CA 1.513 56.359 54.840 0.010 0.000 0.760 84 L CB -0.502 41.530 42.059 -0.046 0.000 0.910 84 L HN 0.070 nan 8.230 nan 0.000 0.437 85 I N 0.945 121.614 120.570 0.166 0.000 2.163 85 I HA -0.307 3.867 4.170 0.006 0.000 0.243 85 I C 2.891 179.127 176.117 0.199 0.000 1.085 85 I CA 1.376 62.865 61.300 0.314 0.000 1.347 85 I CB -0.723 37.497 38.000 0.367 0.000 1.044 85 I HN 0.453 nan 8.210 nan 0.000 0.408 86 A N 0.668 123.449 122.820 -0.064 0.000 1.883 86 A HA -0.303 4.020 4.320 0.006 0.000 0.217 86 A C 2.374 179.901 177.584 -0.096 0.000 1.186 86 A CA 2.235 54.148 52.037 -0.207 0.000 0.624 86 A CB -0.614 18.200 19.000 -0.310 0.000 0.822 86 A HN 0.359 nan 8.150 nan 0.000 0.444 87 K N -1.630 118.741 120.400 -0.048 0.000 2.026 87 K HA -0.159 4.165 4.320 0.006 0.000 0.208 87 K C 1.803 178.381 176.600 -0.037 0.000 1.048 87 K CA 1.702 57.963 56.287 -0.043 0.000 0.929 87 K CB -0.352 32.129 32.500 -0.033 0.000 0.713 87 K HN 0.419 nan 8.250 nan 0.000 0.439 88 F N 0.211 120.097 119.950 -0.107 0.000 2.134 88 F HA -0.139 4.391 4.527 0.005 0.000 0.299 88 F C 1.286 176.924 175.800 -0.269 0.000 1.097 88 F CA 1.419 59.294 58.000 -0.207 0.000 1.264 88 F CB -0.095 38.736 39.000 -0.282 0.000 1.001 88 F HN -0.029 nan 8.300 nan 0.000 0.479 89 F N 0.453 120.435 119.950 0.052 0.000 2.811 89 F HA 0.268 4.800 4.527 0.008 0.000 0.301 89 F C 1.771 177.503 175.800 -0.113 0.000 1.151 89 F CA 0.806 58.815 58.000 0.015 0.000 1.412 89 F CB -0.092 38.977 39.000 0.114 0.000 1.113 89 F HN 0.166 nan 8.300 nan 0.000 0.579 90 G N -0.269 108.499 108.800 -0.054 0.000 2.148 90 G HA2 -0.146 3.817 3.960 0.006 0.000 0.203 90 G HA3 -0.146 3.817 3.960 0.006 0.000 0.203 90 G C 0.679 175.535 174.900 -0.072 0.000 0.993 90 G CA -0.321 44.734 45.100 -0.075 0.000 0.661 90 G HN 0.715 nan 8.290 nan 0.000 0.518 91 G N -0.719 108.022 108.800 -0.098 0.000 2.510 91 G HA2 0.616 4.580 3.960 0.006 0.000 0.280 91 G HA3 0.616 4.580 3.960 0.006 0.000 0.280 91 G C -0.349 174.496 174.900 -0.091 0.000 1.386 91 G CA -0.354 44.681 45.100 -0.110 0.000 1.047 91 G HN 0.280 nan 8.290 nan 0.000 0.527 92 K N -0.955 119.394 120.400 -0.085 0.000 2.464 92 K HA 0.585 4.909 4.320 0.006 0.000 0.253 92 K C -1.306 175.253 176.600 -0.068 0.000 0.933 92 K CA -0.614 55.633 56.287 -0.066 0.000 0.801 92 K CB 2.283 34.754 32.500 -0.049 0.000 1.271 92 K HN 0.234 nan 8.250 nan 0.000 0.430 93 V N 0.550 120.430 119.914 -0.058 0.000 2.769 93 V HA 0.877 5.001 4.120 0.006 0.000 0.312 93 V C 0.304 176.379 176.094 -0.030 0.000 1.061 93 V CA -0.549 61.721 62.300 -0.050 0.000 0.931 93 V CB 2.036 33.824 31.823 -0.058 0.000 1.010 93 V HN 0.968 nan 8.190 nan 0.000 0.433 94 G N 2.796 111.586 108.800 -0.017 0.000 2.606 94 G HA2 0.599 4.562 3.960 0.006 0.000 0.300 94 G HA3 0.599 4.562 3.960 0.006 0.000 0.300 94 G C -1.556 173.345 174.900 0.001 0.000 1.360 94 G CA -1.149 43.944 45.100 -0.010 0.000 0.783 94 G HN 0.546 nan 8.290 nan 0.000 0.484 95 R N -0.423 120.077 120.500 0.001 0.000 2.491 95 R HA 0.522 4.866 4.340 0.006 0.000 0.283 95 R C 0.956 177.265 176.300 0.015 0.000 1.072 95 R CA 0.689 56.792 56.100 0.006 0.000 1.048 95 R CB 0.904 31.204 30.300 -0.000 0.000 0.983 95 R HN 0.702 nan 8.270 nan 0.000 0.450 96 G N 0.319 109.139 108.800 0.034 0.000 2.532 96 G HA2 0.222 4.185 3.960 0.006 0.000 0.291 96 G HA3 0.222 4.185 3.960 0.006 0.000 0.291 96 G C -0.745 174.162 174.900 0.012 0.000 1.349 96 G CA -0.300 44.824 45.100 0.040 0.000 1.038 96 G HN 0.484 nan 8.290 nan 0.000 0.518 97 E N 0.036 120.224 120.200 -0.019 0.000 2.884 97 E HA 0.341 4.694 4.350 0.006 0.000 0.221 97 E C -0.517 176.058 176.600 -0.041 0.000 1.137 97 E CA -0.655 55.722 56.400 -0.038 0.000 1.160 97 E CB -0.362 29.301 29.700 -0.062 0.000 1.385 97 E HN 0.277 nan 8.360 nan 0.000 0.442 98 K N 1.383 121.781 120.400 -0.003 0.000 2.212 98 K HA 0.131 4.455 4.320 0.006 0.000 0.388 98 K C -0.637 175.965 176.600 0.004 0.000 1.624 98 K CA 0.662 56.948 56.287 -0.001 0.000 1.232 98 K CB -0.345 32.158 32.500 0.007 0.000 1.420 98 K HN 0.152 nan 8.250 nan 0.000 0.461 99 A N 2.911 125.714 122.820 -0.029 0.000 2.030 99 A HA 0.092 4.416 4.320 0.006 0.000 0.215 99 A C 0.588 178.092 177.584 -0.134 0.000 1.164 99 A CA 0.691 52.686 52.037 -0.070 0.000 0.697 99 A CB 0.057 19.031 19.000 -0.044 0.000 0.827 99 A HN 0.593 nan 8.150 nan 0.000 0.457 100 E N -0.727 119.422 120.200 -0.085 0.000 2.390 100 E HA 0.240 4.594 4.350 0.006 0.000 0.261 100 E C -1.187 175.317 176.600 -0.161 0.000 1.076 100 E CA -0.294 56.065 56.400 -0.069 0.000 0.905 100 E CB 0.370 30.071 29.700 0.001 0.000 0.984 100 E HN 0.490 nan 8.360 nan 0.000 0.427 101 Y N 1.044 121.245 120.300 -0.165 0.000 2.346 101 Y HA 0.110 4.663 4.550 0.005 0.000 0.330 101 Y C 0.853 176.420 175.900 -0.554 0.000 1.178 101 Y CA 0.392 58.214 58.100 -0.464 0.000 1.331 101 Y CB 1.040 39.160 38.460 -0.566 0.000 1.253 101 Y HN 0.473 nan 8.280 nan 0.000 0.529 102 S N 1.504 116.866 115.700 -0.564 0.000 2.636 102 S HA 0.553 5.026 4.470 0.006 0.000 0.268 102 S C -1.628 172.833 174.600 -0.232 0.000 1.159 102 S CA -1.233 56.753 58.200 -0.357 0.000 0.815 102 S CB 0.707 63.854 63.200 -0.088 0.000 1.130 102 S HN 0.513 nan 8.310 nan 0.000 0.471 103 L N 1.601 122.876 121.223 0.087 0.000 2.331 103 L HA 0.612 4.955 4.340 0.006 0.000 0.278 103 L C -0.919 175.985 176.870 0.058 0.000 1.106 103 L CA -0.597 54.334 54.840 0.152 0.000 0.824 103 L CB 1.264 43.422 42.059 0.165 0.000 1.142 103 L HN 0.548 nan 8.230 nan 0.000 0.443 104 V N 2.682 122.625 119.914 0.049 0.000 2.540 104 V HA 0.236 4.359 4.120 0.006 0.000 0.302 104 V C -0.163 175.930 176.094 -0.001 0.000 1.035 104 V CA -0.820 61.501 62.300 0.036 0.000 0.873 104 V CB 1.984 33.864 31.823 0.096 0.000 0.992 104 V HN 0.632 nan 8.190 nan 0.000 0.428 105 E N 4.095 124.287 120.200 -0.014 0.000 2.290 105 E HA 0.457 4.811 4.350 0.006 0.000 0.277 105 E C -0.437 176.130 176.600 -0.056 0.000 1.035 105 E CA -0.069 56.305 56.400 -0.043 0.000 0.873 105 E CB 0.725 30.403 29.700 -0.035 0.000 1.029 105 E HN 0.640 nan 8.360 nan 0.000 0.419 106 I N 0.066 120.573 120.570 -0.105 0.000 2.797 106 I HA 0.587 4.761 4.170 0.006 0.000 0.307 106 I C -0.413 175.626 176.117 -0.130 0.000 1.033 106 I CA -1.010 60.223 61.300 -0.112 0.000 1.071 106 I CB 2.005 39.909 38.000 -0.161 0.000 1.255 106 I HN 0.406 nan 8.210 nan 0.000 0.445 107 E N 4.462 124.595 120.200 -0.112 0.000 2.165 107 E HA 0.476 4.829 4.350 0.006 0.000 0.266 107 E C -1.328 175.182 176.600 -0.151 0.000 0.889 107 E CA -0.825 55.508 56.400 -0.110 0.000 0.756 107 E CB 1.773 31.434 29.700 -0.064 0.000 1.131 107 E HN 0.657 nan 8.360 nan 0.000 0.411 108 I N 7.003 127.450 120.570 -0.205 0.000 2.337 108 I HA 0.102 4.275 4.170 0.006 0.000 0.291 108 I C 1.247 177.305 176.117 -0.098 0.000 1.046 108 I CA 0.049 61.196 61.300 -0.254 0.000 1.324 108 I CB 0.692 38.459 38.000 -0.388 0.000 1.409 108 I HN 0.655 nan 8.210 nan 0.000 0.494 109 I N 1.227 121.773 120.570 -0.040 0.000 3.645 109 I HA 0.324 4.497 4.170 0.006 0.000 0.300 109 I C 0.111 176.255 176.117 0.044 0.000 1.260 109 I CA 0.431 61.735 61.300 0.007 0.000 1.365 109 I CB 0.318 38.329 38.000 0.019 0.000 1.077 109 I HN 0.393 nan 8.210 nan 0.000 0.439 110 D N 1.803 122.253 120.400 0.084 0.000 2.478 110 D HA 0.041 4.685 4.640 0.006 0.000 0.240 110 D C 0.680 177.101 176.300 0.201 0.000 1.364 110 D CA -0.292 53.780 54.000 0.121 0.000 0.987 110 D CB 1.359 42.233 40.800 0.124 0.000 1.328 110 D HN 0.425 nan 8.370 nan 0.000 0.584 111 E N 3.265 123.569 120.200 0.173 0.000 2.204 111 E HA -0.109 4.245 4.350 0.006 0.000 0.194 111 E C 1.057 177.812 176.600 0.258 0.000 0.989 111 E CA 1.703 58.255 56.400 0.253 0.000 0.824 111 E CB -0.360 29.441 29.700 0.169 0.000 0.756 111 E HN 0.599 nan 8.360 nan 0.000 0.477 112 D N 1.143 121.651 120.400 0.180 0.000 3.899 112 D HA -0.382 4.262 4.640 0.006 0.000 0.146 112 D C 1.205 177.574 176.300 0.114 0.000 0.820 112 D CA 2.226 56.316 54.000 0.151 0.000 1.056 112 D CB -1.328 39.594 40.800 0.203 0.000 0.474 112 D HN 0.472 nan 8.370 nan 0.000 0.457 113 E N -0.423 119.836 120.200 0.099 0.000 2.279 113 E HA 0.302 4.655 4.350 0.006 0.000 0.199 113 E C 2.351 178.876 176.600 -0.126 0.000 0.893 113 E CA 0.750 57.150 56.400 0.001 0.000 0.978 113 E CB 0.066 29.777 29.700 0.018 0.000 0.964 113 E HN 0.929 nan 8.360 nan 0.000 0.486 114 I N -1.550 118.832 120.570 -0.314 0.000 2.830 114 I HA 0.047 4.220 4.170 0.006 0.000 0.263 114 I C 0.547 176.409 176.117 -0.426 0.000 1.230 114 I CA 0.972 61.992 61.300 -0.468 0.000 1.480 114 I CB -0.029 37.546 38.000 -0.707 0.000 1.095 114 I HN -0.119 nan 8.210 nan 0.000 0.455 115 F N 1.641 121.621 119.950 0.051 0.000 2.668 115 F HA 0.416 4.947 4.527 0.006 0.000 0.301 115 F C 0.905 176.730 175.800 0.041 0.000 1.106 115 F CA -0.939 57.095 58.000 0.057 0.000 1.289 115 F CB -0.355 38.688 39.000 0.072 0.000 1.006 115 F HN -0.139 nan 8.300 nan 0.000 0.535 116 K N 0.527 121.010 120.400 0.138 0.000 2.412 116 K HA 0.291 4.614 4.320 0.006 0.000 0.281 116 K C 1.265 177.918 176.600 0.089 0.000 1.027 116 K CA 0.980 57.326 56.287 0.099 0.000 0.989 116 K CB 0.339 32.867 32.500 0.047 0.000 0.935 116 K HN 0.492 nan 8.250 nan 0.000 0.475 117 G N 2.722 111.569 108.800 0.078 0.000 2.184 117 G HA2 -0.261 3.702 3.960 0.006 0.000 0.264 117 G HA3 -0.261 3.702 3.960 0.006 0.000 0.264 117 G C 0.100 175.039 174.900 0.064 0.000 0.975 117 G CA 0.089 45.224 45.100 0.059 0.000 0.642 117 G HN 0.478 nan 8.290 nan 0.000 0.536 118 L N 0.662 121.939 121.223 0.090 0.000 2.375 118 L HA 0.504 4.847 4.340 0.006 0.000 0.268 118 L C -1.465 175.431 176.870 0.043 0.000 1.058 118 L CA -2.284 52.605 54.840 0.081 0.000 0.803 118 L CB 0.774 42.917 42.059 0.141 0.000 1.212 118 L HN -0.114 nan 8.230 nan 0.000 0.451 119 P HA 0.076 nan 4.420 nan 0.000 0.270 119 P C -0.352 176.926 177.300 -0.036 0.000 1.227 119 P CA -0.239 62.856 63.100 -0.007 0.000 0.788 119 P CB 0.602 32.293 31.700 -0.014 0.000 0.926 120 K N -0.146 120.229 120.400 -0.041 0.000 2.228 120 K HA 0.054 4.378 4.320 0.006 0.000 0.202 120 K C 0.618 177.161 176.600 -0.096 0.000 1.051 120 K CA 1.086 57.335 56.287 -0.063 0.000 0.960 120 K CB 0.026 32.502 32.500 -0.040 0.000 0.743 120 K HN 0.312 nan 8.250 nan 0.000 0.458 121 R N 0.351 120.803 120.500 -0.081 0.000 2.637 121 R HA 0.563 4.907 4.340 0.006 0.000 0.291 121 R C -0.962 175.280 176.300 -0.097 0.000 0.963 121 R CA -0.536 55.508 56.100 -0.094 0.000 0.901 121 R CB 1.526 31.787 30.300 -0.065 0.000 1.160 121 R HN -0.075 nan 8.270 nan 0.000 0.457 122 L N 1.871 123.017 121.223 -0.128 0.000 2.445 122 L HA 0.481 4.825 4.340 0.006 0.000 0.262 122 L C -0.742 176.052 176.870 -0.126 0.000 0.974 122 L CA -1.002 53.763 54.840 -0.126 0.000 0.822 122 L CB 2.627 44.578 42.059 -0.180 0.000 1.339 122 L HN 0.400 nan 8.230 nan 0.000 0.409 123 K N 2.201 122.554 120.400 -0.079 0.000 2.227 123 K HA 0.552 4.875 4.320 0.006 0.000 0.280 123 K C -0.693 175.875 176.600 -0.053 0.000 1.041 123 K CA -0.417 55.840 56.287 -0.050 0.000 0.905 123 K CB 1.767 34.266 32.500 -0.002 0.000 1.068 123 K HN 0.406 nan 8.250 nan 0.000 0.470 124 V N -0.175 119.696 119.914 -0.071 0.000 2.769 124 V HA 0.469 4.593 4.120 0.006 0.000 0.312 124 V C -0.910 175.299 176.094 0.191 0.000 1.061 124 V CA -1.125 61.142 62.300 -0.055 0.000 0.931 124 V CB 1.639 33.147 31.823 -0.525 0.000 1.010 124 V HN 0.892 nan 8.190 nan 0.000 0.433 125 W N 5.081 126.453 121.300 0.119 0.000 2.358 125 W HA 0.602 5.265 4.660 0.004 0.000 0.307 125 W C -0.315 176.419 176.519 0.359 0.000 1.203 125 W CA 0.109 57.579 57.345 0.209 0.000 1.279 125 W CB 0.838 30.392 29.460 0.156 0.000 1.264 125 W HN 1.056 nan 8.180 nan 0.000 0.474 126 E N 3.328 123.496 120.200 -0.054 0.000 2.416 126 E HA 0.430 4.783 4.350 0.006 0.000 0.280 126 E C -1.905 174.543 176.600 -0.254 0.000 1.055 126 E CA -0.897 55.517 56.400 0.023 0.000 0.825 126 E CB 1.735 31.447 29.700 0.021 0.000 1.312 126 E HN 0.157 nan 8.360 nan 0.000 0.452 127 S N -0.261 115.195 115.700 -0.407 0.000 2.638 127 S HA 0.427 4.901 4.470 0.006 0.000 0.302 127 S C -0.668 173.643 174.600 -0.481 0.000 1.096 127 S CA -0.605 57.284 58.200 -0.517 0.000 0.953 127 S CB 1.289 63.952 63.200 -0.894 0.000 1.107 127 S HN 0.642 nan 8.310 nan 0.000 0.503 128 H N 2.769 121.755 119.070 -0.140 0.000 2.505 128 H HA 0.252 4.811 4.556 0.005 0.000 0.260 128 H C 0.921 176.206 175.328 -0.071 0.000 1.168 128 H CA -0.112 55.896 56.048 -0.067 0.000 0.945 128 H CB 0.183 29.920 29.762 -0.042 0.000 1.800 128 H HN 0.674 nan 8.280 nan 0.000 0.586 129 M N 0.061 119.633 119.600 -0.047 0.000 2.080 129 M HA -0.091 4.392 4.480 0.006 0.000 0.260 129 M C -0.248 176.050 176.300 -0.003 0.000 1.068 129 M CA 1.855 57.133 55.300 -0.036 0.000 1.109 129 M CB 0.394 32.951 32.600 -0.071 0.000 1.342 129 M HN 0.125 nan 8.290 nan 0.000 0.405 130 D N 0.523 120.921 120.400 -0.004 0.000 2.419 130 D HA 0.366 5.010 4.640 0.006 0.000 0.234 130 D C -1.028 175.294 176.300 0.037 0.000 1.014 130 D CA -0.247 53.761 54.000 0.013 0.000 0.919 130 D CB 1.697 42.498 40.800 0.001 0.000 1.366 130 D HN 0.448 nan 8.370 nan 0.000 0.490 131 E N -1.613 118.614 120.200 0.045 0.000 2.429 131 E HA 0.337 4.690 4.350 0.006 0.000 0.280 131 E C -1.453 175.160 176.600 0.022 0.000 1.068 131 E CA -0.904 55.541 56.400 0.076 0.000 0.837 131 E CB 0.946 30.743 29.700 0.161 0.000 1.357 131 E HN 0.032 nan 8.360 nan 0.000 0.455 132 V N 2.675 122.597 119.914 0.012 0.000 2.439 132 V HA 0.078 4.201 4.120 0.006 0.000 0.271 132 V C 0.855 176.947 176.094 -0.005 0.000 1.040 132 V CA -0.150 62.116 62.300 -0.056 0.000 1.002 132 V CB 0.703 32.429 31.823 -0.160 0.000 1.000 132 V HN 0.618 nan 8.190 nan 0.000 0.477 133 K N 3.172 123.559 120.400 -0.022 0.000 2.276 133 K HA 0.175 4.499 4.320 0.006 0.000 0.198 133 K C 0.641 177.231 176.600 -0.017 0.000 1.052 133 K CA 0.397 56.678 56.287 -0.010 0.000 0.984 133 K CB 0.745 33.236 32.500 -0.014 0.000 0.836 133 K HN 0.755 nan 8.250 nan 0.000 0.490 134 E N 1.140 121.318 120.200 -0.036 0.000 2.241 134 E HA 0.176 4.529 4.350 0.006 0.000 0.263 134 E C -1.311 175.254 176.600 -0.058 0.000 0.882 134 E CA -0.656 55.722 56.400 -0.036 0.000 0.769 134 E CB 1.265 30.943 29.700 -0.038 0.000 1.185 134 E HN -0.141 nan 8.360 nan 0.000 0.415 135 L N 5.823 127.022 121.223 -0.040 0.000 2.456 135 L HA 0.292 4.635 4.340 0.006 0.000 0.272 135 L C -2.314 174.498 176.870 -0.096 0.000 1.189 135 L CA -1.063 53.741 54.840 -0.060 0.000 0.846 135 L CB 0.242 42.304 42.059 0.006 0.000 1.111 135 L HN 0.506 nan 8.230 nan 0.000 0.475 136 P HA 0.180 nan 4.420 nan 0.000 0.269 136 P C -2.619 174.679 177.300 -0.003 0.000 1.215 136 P CA -1.135 61.862 63.100 -0.171 0.000 0.780 136 P CB -0.420 30.996 31.700 -0.473 0.000 0.898 137 P HA -0.049 nan 4.420 nan 0.000 0.265 137 P C 0.152 177.508 177.300 0.094 0.000 1.187 137 P CA 0.424 63.558 63.100 0.057 0.000 0.766 137 P CB 0.079 31.808 31.700 0.048 0.000 0.820 138 K N -1.618 118.786 120.400 0.008 0.000 3.500 138 K HA -0.177 4.147 4.320 0.006 0.000 0.313 138 K C -0.176 176.238 176.600 -0.309 0.000 1.338 138 K CA 0.946 57.131 56.287 -0.169 0.000 0.963 138 K CB -2.032 30.299 32.500 -0.282 0.000 1.267 138 K HN 0.332 nan 8.250 nan 0.000 0.448 139 F N 1.653 121.428 119.950 -0.292 0.000 2.497 139 F HA 0.421 4.951 4.527 0.005 0.000 0.331 139 F C 0.700 176.428 175.800 -0.120 0.000 1.060 139 F CA -0.571 57.283 58.000 -0.243 0.000 0.989 139 F CB 1.225 40.121 39.000 -0.174 0.000 1.245 139 F HN -0.100 nan 8.300 nan 0.000 0.486 140 K N 1.077 121.524 120.400 0.079 0.000 2.375 140 K HA 0.716 5.039 4.320 0.006 0.000 0.249 140 K C -1.386 175.292 176.600 0.130 0.000 0.942 140 K CA -0.700 55.634 56.287 0.078 0.000 0.806 140 K CB 2.160 34.677 32.500 0.028 0.000 1.227 140 K HN 0.513 nan 8.250 nan 0.000 0.430 141 I N 3.258 123.901 120.570 0.122 0.000 2.474 141 I HA 0.033 4.207 4.170 0.006 0.000 0.287 141 I C 0.835 177.045 176.117 0.154 0.000 1.048 141 I CA -0.486 60.901 61.300 0.146 0.000 1.383 141 I CB 0.767 38.835 38.000 0.113 0.000 1.412 141 I HN 0.588 nan 8.210 nan 0.000 0.531 142 L N 5.572 126.923 121.223 0.214 0.000 2.575 142 L HA 0.460 4.803 4.340 0.006 0.000 0.228 142 L C 0.655 177.637 176.870 0.187 0.000 1.075 142 L CA 0.115 55.115 54.840 0.267 0.000 0.867 142 L CB 0.051 42.397 42.059 0.479 0.000 1.097 142 L HN 0.710 nan 8.230 nan 0.000 0.485 143 A N 0.728 123.637 122.820 0.150 0.000 2.606 143 A HA 0.790 5.114 4.320 0.006 0.000 0.293 143 A C -1.068 176.557 177.584 0.069 0.000 1.082 143 A CA -0.628 51.424 52.037 0.025 0.000 0.685 143 A CB 1.680 20.629 19.000 -0.084 0.000 1.284 143 A HN 0.214 nan 8.150 nan 0.000 0.408 144 R N -0.517 119.998 120.500 0.025 0.000 2.831 144 R HA 0.892 5.236 4.340 0.006 0.000 0.266 144 R C -0.447 175.868 176.300 0.025 0.000 1.051 144 R CA -0.055 56.072 56.100 0.046 0.000 0.943 144 R CB 1.607 31.927 30.300 0.033 0.000 1.228 144 R HN 1.243 nan 8.270 nan 0.000 0.467 145 S N -1.101 114.618 115.700 0.032 0.000 2.732 145 S HA 0.310 4.783 4.470 0.006 0.000 0.293 145 S C 0.187 174.774 174.600 -0.022 0.000 1.159 145 S CA -0.955 57.248 58.200 0.005 0.000 0.847 145 S CB 1.831 65.049 63.200 0.031 0.000 1.169 145 S HN 0.670 nan 8.310 nan 0.000 0.501 146 E N 1.077 121.253 120.200 -0.041 0.000 2.110 146 E HA -0.090 4.264 4.350 0.006 0.000 0.193 146 E C 1.882 178.439 176.600 -0.070 0.000 0.988 146 E CA 2.094 58.464 56.400 -0.049 0.000 0.804 146 E CB -0.474 29.199 29.700 -0.046 0.000 0.745 146 E HN 0.875 nan 8.360 nan 0.000 0.458 147 T N -3.480 110.999 114.554 -0.125 0.000 3.040 147 T HA 0.119 4.472 4.350 0.006 0.000 0.250 147 T C 0.798 175.409 174.700 -0.148 0.000 1.058 147 T CA -0.308 61.698 62.100 -0.157 0.000 0.988 147 T CB -0.124 68.603 68.868 -0.235 0.000 0.993 147 T HN 0.052 nan 8.240 nan 0.000 0.519 148 C N 3.480 122.722 119.300 -0.096 0.000 2.522 148 C HA 0.610 5.073 4.460 0.006 0.000 0.344 148 C C -1.831 173.192 174.990 0.054 0.000 1.104 148 C CA -1.886 57.134 59.018 0.003 0.000 1.317 148 C CB 1.871 29.671 27.740 0.099 0.000 1.896 148 C HN 0.166 nan 8.230 nan 0.000 0.443 149 P HA 0.041 nan 4.420 nan 0.000 0.226 149 P C 0.212 177.568 177.300 0.093 0.000 1.153 149 P CA 1.177 64.311 63.100 0.056 0.000 0.777 149 P CB 0.230 31.954 31.700 0.039 0.000 0.794 150 I N 0.657 121.305 120.570 0.130 0.000 2.620 150 I HA 0.186 4.360 4.170 0.006 0.000 0.280 150 I C 1.160 177.415 176.117 0.231 0.000 1.143 150 I CA -0.277 61.130 61.300 0.180 0.000 1.163 150 I CB 0.793 38.901 38.000 0.180 0.000 1.461 150 I HN -0.282 nan 8.210 nan 0.000 0.530 151 E N 3.071 123.387 120.200 0.193 0.000 2.385 151 E HA 0.264 4.618 4.350 0.006 0.000 0.194 151 E C 0.527 177.199 176.600 0.121 0.000 1.013 151 E CA 0.185 56.706 56.400 0.202 0.000 0.866 151 E CB 0.867 30.715 29.700 0.247 0.000 0.832 151 E HN 0.614 nan 8.360 nan 0.000 0.500 152 A N 0.931 123.846 122.820 0.159 0.000 2.589 152 A HA 0.693 5.016 4.320 0.006 0.000 0.296 152 A C -0.725 177.005 177.584 0.243 0.000 1.062 152 A CA -0.770 51.360 52.037 0.156 0.000 0.686 152 A CB 1.283 20.555 19.000 0.454 0.000 1.282 152 A HN 0.106 nan 8.150 nan 0.000 0.404 153 M N 0.441 120.195 119.600 0.257 0.000 2.622 153 M HA 0.804 5.287 4.480 0.006 0.000 0.276 153 M C -1.283 175.162 176.300 0.242 0.000 1.265 153 M CA -0.710 54.769 55.300 0.300 0.000 0.850 153 M CB 2.266 35.100 32.600 0.389 0.000 1.720 153 M HN 0.644 nan 8.290 nan 0.000 0.465 154 K N 0.341 120.809 120.400 0.113 0.000 2.508 154 K HA 0.339 4.663 4.320 0.006 0.000 0.260 154 K C -1.540 174.690 176.600 -0.617 0.000 0.949 154 K CA -0.664 55.465 56.287 -0.264 0.000 0.834 154 K CB 1.971 34.247 32.500 -0.372 0.000 1.365 154 K HN 0.930 nan 8.250 nan 0.000 0.437 155 H N 2.490 120.758 119.070 -1.336 0.000 2.928 155 H HA -0.008 4.551 4.556 0.005 0.000 0.338 155 H C 0.199 175.085 175.328 -0.737 0.000 1.047 155 H CA 1.376 56.486 56.048 -1.562 0.000 1.435 155 H CB 1.154 30.051 29.762 -1.442 0.000 1.428 155 H HN 0.713 nan 8.280 nan 0.000 0.590 156 E N 2.433 122.368 120.200 -0.443 0.000 2.274 156 E HA -0.107 4.247 4.350 0.006 0.000 0.194 156 E C 0.761 177.336 176.600 -0.041 0.000 0.996 156 E CA 0.709 57.000 56.400 -0.181 0.000 0.840 156 E CB 0.504 30.114 29.700 -0.151 0.000 0.772 156 E HN 0.595 nan 8.360 nan 0.000 0.491 157 E N -0.734 119.552 120.200 0.144 0.000 2.508 157 E HA 0.199 4.553 4.350 0.006 0.000 0.217 157 E C 0.176 176.697 176.600 -0.132 0.000 0.896 157 E CA 0.159 56.572 56.400 0.021 0.000 1.118 157 E CB 1.046 30.788 29.700 0.071 0.000 1.133 157 E HN 0.135 nan 8.360 nan 0.000 0.526 158 L N 2.039 123.067 121.223 -0.326 0.000 2.354 158 L HA 0.397 4.740 4.340 0.006 0.000 0.264 158 L C -2.297 174.357 176.870 -0.360 0.000 1.008 158 L CA -2.158 52.437 54.840 -0.407 0.000 0.819 158 L CB 2.590 44.173 42.059 -0.793 0.000 1.339 158 L HN -0.268 nan 8.230 nan 0.000 0.420 159 P HA 0.243 nan 4.420 nan 0.000 0.214 159 P C -0.731 176.505 177.300 -0.107 0.000 1.826 159 P CA 0.224 63.267 63.100 -0.095 0.000 0.977 159 P CB -0.279 31.514 31.700 0.155 0.000 1.930 160 I N 2.237 122.536 120.570 -0.453 0.000 2.410 160 I HA 0.362 4.536 4.170 0.006 0.000 0.286 160 I C -0.371 175.518 176.117 -0.379 0.000 1.009 160 I CA -0.961 60.166 61.300 -0.289 0.000 1.111 160 I CB 1.304 39.086 38.000 -0.365 0.000 1.262 160 I HN 0.049 nan 8.210 nan 0.000 0.443 161 Y N 3.490 123.787 120.300 -0.006 0.000 2.485 161 Y HA 0.772 5.324 4.550 0.004 0.000 0.345 161 Y C 0.552 176.468 175.900 0.027 0.000 0.998 161 Y CA -0.889 57.215 58.100 0.007 0.000 1.059 161 Y CB 2.466 40.885 38.460 -0.067 0.000 1.234 161 Y HN 0.525 nan 8.280 nan 0.000 0.461 162 G N 0.681 109.625 108.800 0.240 0.000 2.638 162 G HA2 0.602 4.566 3.960 0.006 0.000 0.302 162 G HA3 0.602 4.566 3.960 0.006 0.000 0.302 162 G C -1.750 173.029 174.900 -0.202 0.000 1.365 162 G CA -0.921 44.289 45.100 0.182 0.000 0.987 162 G HN 0.712 nan 8.290 nan 0.000 0.495 163 V N 0.337 119.958 119.914 -0.488 0.000 2.735 163 V HA 0.611 4.734 4.120 0.006 0.000 0.310 163 V C 0.738 176.301 176.094 -0.886 0.000 1.061 163 V CA -0.849 60.956 62.300 -0.825 0.000 0.913 163 V CB 1.873 33.036 31.823 -1.100 0.000 1.005 163 V HN 0.700 nan 8.190 nan 0.000 0.428 164 Q N 3.189 122.540 119.800 -0.748 0.000 2.311 164 Q HA 0.193 4.536 4.340 0.006 0.000 0.203 164 Q C 0.395 176.244 176.000 -0.252 0.000 0.954 164 Q CA 1.243 56.863 55.803 -0.305 0.000 0.885 164 Q CB -0.164 28.545 28.738 -0.049 0.000 0.963 164 Q HN 0.860 nan 8.270 nan 0.000 0.471 165 F N -1.562 118.295 119.950 -0.154 0.000 2.403 165 F HA 0.529 5.059 4.527 0.006 0.000 0.326 165 F C 0.018 175.734 175.800 -0.141 0.000 1.099 165 F CA -1.160 56.793 58.000 -0.078 0.000 1.036 165 F CB 0.436 39.457 39.000 0.034 0.000 1.336 165 F HN -0.149 nan 8.300 nan 0.000 0.497 166 H N 1.777 121.091 119.070 0.405 0.000 2.690 166 H HA 0.216 4.776 4.556 0.006 0.000 0.280 166 H C -1.922 173.581 175.328 0.293 0.000 1.138 166 H CA -1.589 54.609 56.048 0.250 0.000 1.241 166 H CB 1.194 31.093 29.762 0.228 0.000 1.394 166 H HN 0.407 nan 8.280 nan 0.000 0.489 167 P HA -0.143 nan 4.420 nan 0.000 0.223 167 P C 1.264 178.655 177.300 0.151 0.000 1.151 167 P CA 0.847 64.119 63.100 0.286 0.000 0.787 167 P CB 0.442 32.278 31.700 0.226 0.000 0.788 168 E N 0.277 120.548 120.200 0.120 0.000 2.347 168 E HA -0.019 4.334 4.350 0.006 0.000 0.196 168 E C 0.341 176.908 176.600 -0.054 0.000 1.008 168 E CA 0.389 56.822 56.400 0.054 0.000 0.852 168 E CB -0.704 29.055 29.700 0.099 0.000 0.783 168 E HN 0.063 nan 8.360 nan 0.000 0.505 169 V N 2.136 121.981 119.914 -0.116 0.000 2.461 169 V HA 0.223 4.346 4.120 0.006 0.000 0.275 169 V C 1.470 177.418 176.094 -0.245 0.000 1.047 169 V CA 0.309 62.397 62.300 -0.354 0.000 0.955 169 V CB 1.128 32.573 31.823 -0.630 0.000 0.988 169 V HN 0.318 nan 8.190 nan 0.000 0.471 170 A N 2.848 125.473 122.820 -0.325 0.000 2.024 170 A HA -0.190 4.133 4.320 0.006 0.000 0.220 170 A C 1.841 179.352 177.584 -0.122 0.000 1.164 170 A CA 1.746 53.654 52.037 -0.215 0.000 0.643 170 A CB -0.861 17.989 19.000 -0.251 0.000 0.806 170 A HN 1.026 nan 8.150 nan 0.000 0.451 171 H N -0.549 118.370 119.070 -0.252 0.000 2.422 171 H HA -0.062 4.497 4.556 0.005 0.000 0.298 171 H C 0.315 175.630 175.328 -0.022 0.000 1.098 171 H CA 0.592 56.532 56.048 -0.180 0.000 1.315 171 H CB -0.174 29.369 29.762 -0.365 0.000 1.382 171 H HN 0.339 nan 8.280 nan 0.000 0.523 172 T N 2.175 116.817 114.554 0.147 0.000 2.829 172 T HA -0.011 4.343 4.350 0.006 0.000 0.293 172 T C 0.145 174.886 174.700 0.069 0.000 0.970 172 T CA -0.006 62.178 62.100 0.139 0.000 1.168 172 T CB 0.477 69.458 68.868 0.188 0.000 0.911 172 T HN 0.287 nan 8.240 nan 0.000 0.535 173 E N 3.334 123.554 120.200 0.034 0.000 2.376 173 E HA 0.046 4.399 4.350 0.006 0.000 0.266 173 E C 0.392 177.008 176.600 0.028 0.000 1.009 173 E CA -0.414 55.996 56.400 0.017 0.000 0.902 173 E CB 0.346 30.043 29.700 -0.005 0.000 0.972 173 E HN 0.385 nan 8.360 nan 0.000 0.439 174 K N 1.485 121.909 120.400 0.041 0.000 3.130 174 K HA -0.230 4.093 4.320 0.006 0.000 0.282 174 K C 0.974 177.636 176.600 0.103 0.000 1.145 174 K CA 0.804 57.131 56.287 0.068 0.000 0.831 174 K CB -2.114 30.431 32.500 0.076 0.000 1.226 174 K HN 0.880 nan 8.250 nan 0.000 0.478 175 G N 0.998 109.859 108.800 0.101 0.000 2.418 175 G HA2 -0.297 3.667 3.960 0.006 0.000 0.217 175 G HA3 -0.297 3.667 3.960 0.006 0.000 0.217 175 G C 1.344 176.309 174.900 0.108 0.000 1.158 175 G CA 1.075 46.260 45.100 0.141 0.000 0.771 175 G HN 0.586 nan 8.290 nan 0.000 0.545 176 E N 0.238 120.481 120.200 0.072 0.000 2.110 176 E HA -0.172 4.181 4.350 0.006 0.000 0.193 176 E C 2.245 178.892 176.600 0.078 0.000 0.988 176 E CA 1.322 57.764 56.400 0.069 0.000 0.804 176 E CB -0.115 29.620 29.700 0.059 0.000 0.745 176 E HN 0.545 nan 8.360 nan 0.000 0.458 177 E N 0.470 120.717 120.200 0.079 0.000 2.110 177 E HA -0.164 4.189 4.350 0.006 0.000 0.193 177 E C 1.940 178.582 176.600 0.070 0.000 0.988 177 E CA 1.302 57.745 56.400 0.072 0.000 0.804 177 E CB -0.124 29.620 29.700 0.073 0.000 0.745 177 E HN 0.368 nan 8.360 nan 0.000 0.458 178 I N 0.181 120.808 120.570 0.095 0.000 2.252 178 I HA -0.263 3.910 4.170 0.006 0.000 0.245 178 I C 2.221 178.356 176.117 0.029 0.000 1.102 178 I CA 0.845 62.182 61.300 0.063 0.000 1.385 178 I CB -0.192 37.897 38.000 0.149 0.000 1.064 178 I HN 0.190 nan 8.210 nan 0.000 0.414 179 L N 0.174 121.432 121.223 0.059 0.000 2.046 179 L HA -0.217 4.127 4.340 0.006 0.000 0.208 179 L C 2.784 179.705 176.870 0.085 0.000 1.077 179 L CA 1.292 56.177 54.840 0.075 0.000 0.747 179 L CB -0.543 41.557 42.059 0.068 0.000 0.896 179 L HN 0.205 nan 8.230 nan 0.000 0.432 180 R N 0.169 120.701 120.500 0.053 0.000 2.091 180 R HA -0.183 4.160 4.340 0.006 0.000 0.238 180 R C 2.133 178.428 176.300 -0.008 0.000 1.136 180 R CA 1.736 57.849 56.100 0.021 0.000 0.959 180 R CB -0.125 30.188 30.300 0.021 0.000 0.856 180 R HN 0.392 nan 8.270 nan 0.000 0.437 181 N N 0.195 118.890 118.700 -0.008 0.000 2.120 181 N HA -0.195 4.549 4.740 0.006 0.000 0.188 181 N C 1.492 176.948 175.510 -0.090 0.000 1.024 181 N CA 1.271 54.291 53.050 -0.050 0.000 0.852 181 N CB -0.484 37.968 38.487 -0.059 0.000 1.003 181 N HN 0.196 nan 8.380 nan 0.000 0.424 182 F N 1.697 121.527 119.950 -0.199 0.000 2.134 182 F HA -0.062 4.467 4.527 0.004 0.000 0.299 182 F C 2.176 177.887 175.800 -0.148 0.000 1.097 182 F CA 1.312 59.167 58.000 -0.242 0.000 1.264 182 F CB -0.452 38.398 39.000 -0.251 0.000 1.001 182 F HN 0.028 nan 8.300 nan 0.000 0.479 183 A N 0.500 123.211 122.820 -0.182 0.000 1.902 183 A HA -0.201 4.122 4.320 0.006 0.000 0.217 183 A C 2.282 179.718 177.584 -0.247 0.000 1.181 183 A CA 1.770 53.667 52.037 -0.233 0.000 0.623 183 A CB -0.708 18.252 19.000 -0.067 0.000 0.818 183 A HN 0.442 nan 8.150 nan 0.000 0.443 184 K N -0.991 119.302 120.400 -0.178 0.000 2.147 184 K HA -0.108 4.216 4.320 0.006 0.000 0.205 184 K C 1.793 178.289 176.600 -0.173 0.000 1.049 184 K CA 1.154 57.355 56.287 -0.142 0.000 0.936 184 K CB -0.342 32.100 32.500 -0.096 0.000 0.722 184 K HN 0.367 nan 8.250 nan 0.000 0.446 185 L N 0.963 122.038 121.223 -0.247 0.000 2.083 185 L HA -0.207 4.137 4.340 0.006 0.000 0.209 185 L C 2.152 178.871 176.870 -0.250 0.000 1.083 185 L CA 1.613 56.306 54.840 -0.244 0.000 0.752 185 L CB -0.398 41.467 42.059 -0.323 0.000 0.899 185 L HN 0.198 nan 8.230 nan 0.000 0.433 186 C N -1.077 118.010 119.300 -0.356 0.000 2.450 186 C HA 0.030 4.494 4.460 0.006 0.000 0.279 186 C C 2.673 177.571 174.990 -0.153 0.000 1.335 186 C CA 0.423 59.282 59.018 -0.264 0.000 1.749 186 C CB -1.844 25.697 27.740 -0.333 0.000 1.963 186 C HN 0.694 nan 8.230 nan 0.000 0.501 187 G N -0.171 108.545 108.800 -0.140 0.000 2.484 187 G HA2 -0.008 3.955 3.960 0.006 0.000 0.218 187 G HA3 -0.008 3.955 3.960 0.006 0.000 0.218 187 G C 0.429 175.285 174.900 -0.074 0.000 1.130 187 G CA 0.489 45.533 45.100 -0.093 0.000 0.784 187 G HN 0.606 nan 8.290 nan 0.000 0.543 188 E N -1.457 118.695 120.200 -0.079 0.000 2.263 188 E HA 0.745 5.098 4.350 0.006 0.000 0.264 188 E C -0.299 176.272 176.600 -0.049 0.000 0.923 188 E CA -0.254 56.113 56.400 -0.055 0.000 0.802 188 E CB 1.709 31.379 29.700 -0.050 0.000 1.228 188 E HN 0.230 nan 8.360 nan 0.000 0.417 189 L N 0.000 121.204 121.223 -0.032 0.000 2.949 189 L HA 0.000 4.343 4.340 0.006 0.000 0.249 189 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 189 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502