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 1s3t_1_B DATA FIRST_RESID 5 DATA SEQUENCE NYIVPGEYRV AEGEIEINAG REKTTIRVSN TGDRPIQVGS HIHFVEVNKE DATA SEQUENCE LLFDRAEGIG RRLNIPSGTA ARFEPGEEME VELTELGGNR EVFGISDLTN DATA SEQUENCE GSVDNKELIL QRAKELGYKG VE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.560 175.510 0.083 0.000 1.280 5 N CA 0.000 53.088 53.050 0.063 0.000 0.885 5 N CB 0.000 38.507 38.487 0.033 0.000 1.341 6 Y N 2.433 122.733 120.300 -0.001 0.000 2.620 6 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 6 Y C 0.348 176.246 175.900 -0.004 0.000 1.186 6 Y CA 0.375 58.474 58.100 -0.003 0.000 1.467 6 Y CB 0.440 38.897 38.460 -0.004 0.000 1.262 6 Y HN 0.116 nan 8.280 nan 0.000 0.550 7 I N 7.514 127.913 120.570 -0.285 0.000 2.304 7 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 7 I C -0.838 175.205 176.117 -0.123 0.000 1.018 7 I CA -0.709 60.504 61.300 -0.145 0.000 1.260 7 I CB 0.845 38.751 38.000 -0.157 0.000 1.390 7 I HN 0.302 nan 8.210 nan 0.000 0.475 8 V N 9.040 128.992 119.914 0.064 0.000 2.348 8 V HA 0.230 4.350 4.120 -0.000 0.000 0.270 8 V C -2.052 174.045 176.094 0.005 0.000 1.037 8 V CA -1.748 60.598 62.300 0.077 0.000 0.872 8 V CB 0.812 32.702 31.823 0.112 0.000 1.002 8 V HN 0.577 nan 8.190 nan 0.000 0.464 9 P HA 0.187 nan 4.420 nan 0.000 0.264 9 P C 1.009 178.289 177.300 -0.034 0.000 1.193 9 P CA 1.126 64.210 63.100 -0.027 0.000 0.763 9 P CB 0.570 32.252 31.700 -0.029 0.000 0.810 10 G N 1.703 110.486 108.800 -0.028 0.000 2.168 10 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 10 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 10 G C 0.193 175.038 174.900 -0.092 0.000 0.977 10 G CA 0.307 45.382 45.100 -0.042 0.000 0.659 10 G HN 0.727 nan 8.290 nan 0.000 0.533 11 E N 0.037 120.196 120.200 -0.069 0.000 2.404 11 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 11 E C -0.351 176.255 176.600 0.010 0.000 1.074 11 E CA -0.593 55.747 56.400 -0.100 0.000 0.917 11 E CB 0.573 30.262 29.700 -0.019 0.000 0.965 11 E HN 0.283 nan 8.360 nan 0.000 0.433 12 Y N 0.919 121.229 120.300 0.017 0.000 2.304 12 Y HA 0.242 4.792 4.550 -0.000 0.000 0.327 12 Y C 0.521 176.430 175.900 0.014 0.000 1.209 12 Y CA -1.013 57.094 58.100 0.013 0.000 1.299 12 Y CB 1.303 39.770 38.460 0.011 0.000 1.249 12 Y HN 0.318 nan 8.280 nan 0.000 0.519 13 R N 1.573 122.182 120.500 0.182 0.000 2.363 13 R HA 0.469 4.809 4.340 -0.000 0.000 0.297 13 R C -0.859 175.479 176.300 0.064 0.000 1.208 13 R CA -0.816 55.344 56.100 0.100 0.000 1.121 13 R CB -0.113 30.227 30.300 0.067 0.000 1.124 13 R HN 0.633 nan 8.270 nan 0.000 0.561 14 V N 0.319 120.268 119.914 0.058 0.000 2.811 14 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 14 V C 1.021 177.116 176.094 0.003 0.000 1.063 14 V CA -0.723 61.580 62.300 0.005 0.000 1.088 14 V CB 0.904 32.728 31.823 0.002 0.000 0.982 14 V HN 0.795 nan 8.190 nan 0.000 0.485 15 A N 3.203 126.015 122.820 -0.014 0.000 2.346 15 A HA 0.346 4.666 4.320 -0.000 0.000 0.255 15 A C 0.450 178.031 177.584 -0.004 0.000 1.113 15 A CA -0.309 51.724 52.037 -0.008 0.000 0.798 15 A CB -0.057 18.934 19.000 -0.015 0.000 1.073 15 A HN 0.977 nan 8.150 nan 0.000 0.502 16 E N -1.075 119.123 120.200 -0.002 0.000 2.349 16 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 16 E C 0.446 177.043 176.600 -0.004 0.000 1.088 16 E CA 0.816 57.215 56.400 -0.001 0.000 0.899 16 E CB 1.029 30.730 29.700 0.001 0.000 1.044 16 E HN 1.242 nan 8.360 nan 0.000 0.420 17 G N -0.130 108.668 108.800 -0.003 0.000 2.373 17 G HA2 0.248 4.208 3.960 -0.000 0.000 0.634 17 G HA3 0.248 4.208 3.960 -0.000 0.000 0.634 17 G C -0.959 173.938 174.900 -0.005 0.000 1.267 17 G CA -0.366 44.731 45.100 -0.005 0.000 1.008 17 G HN 0.707 nan 8.290 nan 0.000 0.497 18 E N -1.177 119.020 120.200 -0.006 0.000 2.369 18 E HA 0.730 5.080 4.350 -0.000 0.000 0.270 18 E C -0.740 175.856 176.600 -0.007 0.000 0.909 18 E CA -0.671 55.726 56.400 -0.005 0.000 0.775 18 E CB 1.717 31.414 29.700 -0.004 0.000 1.270 18 E HN 1.113 nan 8.360 nan 0.000 0.445 19 I N 1.860 122.426 120.570 -0.006 0.000 2.328 19 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 19 I C 0.269 176.384 176.117 -0.003 0.000 1.012 19 I CA -0.736 60.560 61.300 -0.006 0.000 1.195 19 I CB 1.003 38.998 38.000 -0.007 0.000 1.350 19 I HN 0.858 nan 8.210 nan 0.000 0.464 20 E N 7.376 127.574 120.200 -0.004 0.000 2.223 20 E HA 0.302 4.652 4.350 -0.000 0.000 0.282 20 E C -0.277 176.323 176.600 -0.000 0.000 1.046 20 E CA -0.523 55.876 56.400 -0.003 0.000 0.857 20 E CB 0.808 30.505 29.700 -0.005 0.000 1.055 20 E HN 0.582 nan 8.360 nan 0.000 0.409 21 I N 1.791 122.362 120.570 0.001 0.000 2.532 21 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 21 I C -0.222 175.896 176.117 0.001 0.000 1.014 21 I CA -0.699 60.605 61.300 0.006 0.000 1.340 21 I CB 0.809 38.817 38.000 0.012 0.000 1.422 21 I HN 0.715 nan 8.210 nan 0.000 0.528 22 N N 2.347 121.050 118.700 0.006 0.000 2.740 22 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 22 N C -0.150 175.357 175.510 -0.005 0.000 1.062 22 N CA 0.445 53.494 53.050 -0.001 0.000 0.704 22 N CB -1.028 37.450 38.487 -0.016 0.000 0.968 22 N HN 0.936 nan 8.380 nan 0.000 0.547 23 A N 0.122 122.941 122.820 -0.002 0.000 2.477 23 A HA 0.530 4.850 4.320 -0.000 0.000 0.246 23 A C 1.723 179.304 177.584 -0.004 0.000 1.078 23 A CA 0.697 52.731 52.037 -0.004 0.000 0.770 23 A CB 0.114 19.112 19.000 -0.002 0.000 1.011 23 A HN 1.142 nan 8.150 nan 0.000 0.494 24 G N 1.660 110.456 108.800 -0.006 0.000 2.184 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 24 G C 0.336 175.232 174.900 -0.007 0.000 0.975 24 G CA 0.666 45.763 45.100 -0.005 0.000 0.642 24 G HN 0.941 nan 8.290 nan 0.000 0.536 25 R N 0.381 120.875 120.500 -0.010 0.000 2.540 25 R HA 0.528 4.868 4.340 -0.000 0.000 0.287 25 R C -0.023 176.268 176.300 -0.016 0.000 0.980 25 R CA -0.424 55.668 56.100 -0.012 0.000 0.966 25 R CB 1.307 31.598 30.300 -0.015 0.000 1.106 25 R HN 0.166 nan 8.270 nan 0.000 0.480 26 E N 2.241 122.432 120.200 -0.015 0.000 2.415 26 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 26 E C -0.746 175.838 176.600 -0.026 0.000 0.995 26 E CA 0.147 56.536 56.400 -0.017 0.000 0.915 26 E CB 0.440 30.132 29.700 -0.013 0.000 0.951 26 E HN 0.343 nan 8.360 nan 0.000 0.449 27 K N 2.192 122.575 120.400 -0.030 0.000 2.203 27 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 27 K C -0.689 175.886 176.600 -0.043 0.000 0.944 27 K CA -0.733 55.529 56.287 -0.042 0.000 0.829 27 K CB 2.266 34.741 32.500 -0.041 0.000 1.125 27 K HN 0.463 nan 8.250 nan 0.000 0.430 28 T N 1.077 115.595 114.554 -0.060 0.000 2.991 28 T HA 0.238 4.588 4.350 -0.000 0.000 0.303 28 T C -0.891 173.761 174.700 -0.081 0.000 1.015 28 T CA -0.666 61.399 62.100 -0.058 0.000 1.007 28 T CB 1.709 70.545 68.868 -0.053 0.000 1.034 28 T HN 0.390 nan 8.240 nan 0.000 0.446 29 T N 4.393 118.911 114.554 -0.060 0.000 2.767 29 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 29 T C 0.094 174.765 174.700 -0.048 0.000 0.973 29 T CA -0.528 61.534 62.100 -0.064 0.000 0.996 29 T CB -0.002 68.841 68.868 -0.042 0.000 0.927 29 T HN 0.622 nan 8.240 nan 0.000 0.456 30 I N -1.417 119.114 120.570 -0.065 0.000 2.969 30 I HA 0.939 5.109 4.170 -0.000 0.000 0.307 30 I C -0.168 175.954 176.117 0.009 0.000 1.149 30 I CA -1.712 59.579 61.300 -0.016 0.000 1.008 30 I CB 1.800 39.797 38.000 -0.004 0.000 1.232 30 I HN 0.520 nan 8.210 nan 0.000 0.435 31 R N 2.819 123.360 120.500 0.067 0.000 2.368 31 R HA 0.855 5.195 4.340 -0.000 0.000 0.302 31 R C -1.202 175.198 176.300 0.166 0.000 1.002 31 R CA -0.503 55.658 56.100 0.102 0.000 0.929 31 R CB 1.174 31.529 30.300 0.091 0.000 1.073 31 R HN 0.611 nan 8.270 nan 0.000 0.464 32 V N 1.785 121.821 119.914 0.203 0.000 2.686 32 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 32 V C -0.298 175.923 176.094 0.213 0.000 1.065 32 V CA -0.465 61.964 62.300 0.215 0.000 0.894 32 V CB 2.037 33.943 31.823 0.137 0.000 1.004 32 V HN 1.138 nan 8.190 nan 0.000 0.424 33 S N 2.654 118.428 115.700 0.122 0.000 2.521 33 S HA 0.536 5.006 4.470 -0.000 0.000 0.295 33 S C -0.720 173.885 174.600 0.008 0.000 1.098 33 S CA -0.726 57.538 58.200 0.107 0.000 0.999 33 S CB 1.784 65.047 63.200 0.104 0.000 1.034 33 S HN 0.678 nan 8.310 nan 0.000 0.483 34 N N 2.398 121.119 118.700 0.036 0.000 2.439 34 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 34 N C 1.171 176.693 175.510 0.021 0.000 1.088 34 N CA 0.045 53.092 53.050 -0.005 0.000 0.940 34 N CB 0.981 39.511 38.487 0.072 0.000 1.180 34 N HN 0.842 nan 8.380 nan 0.000 0.505 35 T N -0.306 114.246 114.554 -0.004 0.000 3.113 35 T HA 0.181 4.531 4.350 -0.000 0.000 0.256 35 T C 0.985 175.681 174.700 -0.007 0.000 1.131 35 T CA -0.075 62.024 62.100 -0.002 0.000 1.074 35 T CB -0.186 68.674 68.868 -0.013 0.000 0.944 35 T HN 0.309 nan 8.240 nan 0.000 0.516 36 G N 1.476 110.270 108.800 -0.010 0.000 2.547 36 G HA2 0.424 4.384 3.960 -0.000 0.000 0.291 36 G HA3 0.424 4.384 3.960 -0.000 0.000 0.291 36 G C 0.063 174.967 174.900 0.006 0.000 1.211 36 G CA -0.199 44.895 45.100 -0.010 0.000 0.950 36 G HN 0.381 nan 8.290 nan 0.000 0.504 37 D N -1.908 118.494 120.400 0.003 0.000 2.363 37 D HA 0.118 4.758 4.640 -0.000 0.000 0.214 37 D C 0.769 177.078 176.300 0.014 0.000 1.093 37 D CA -0.168 53.838 54.000 0.010 0.000 0.837 37 D CB 0.320 41.123 40.800 0.005 0.000 0.948 37 D HN 0.237 nan 8.370 nan 0.000 0.507 38 R N 0.488 120.998 120.500 0.016 0.000 2.807 38 R HA 0.513 4.853 4.340 -0.000 0.000 0.276 38 R C -2.686 173.636 176.300 0.036 0.000 0.979 38 R CA -2.073 54.040 56.100 0.022 0.000 0.928 38 R CB 1.819 32.127 30.300 0.013 0.000 1.191 38 R HN -0.038 nan 8.270 nan 0.000 0.471 39 P HA 0.121 nan 4.420 nan 0.000 0.271 39 P C -0.716 176.630 177.300 0.077 0.000 1.216 39 P CA 0.247 63.390 63.100 0.071 0.000 0.771 39 P CB 0.746 32.481 31.700 0.060 0.000 0.864 40 I N 2.496 123.139 120.570 0.122 0.000 2.406 40 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 40 I C 0.328 176.573 176.117 0.214 0.000 0.999 40 I CA -0.592 60.780 61.300 0.120 0.000 1.124 40 I CB 1.990 40.024 38.000 0.055 0.000 1.289 40 I HN 0.298 nan 8.210 nan 0.000 0.441 41 Q N 5.470 125.362 119.800 0.152 0.000 2.340 41 Q HA 0.649 4.989 4.340 -0.000 0.000 0.268 41 Q C -1.808 174.279 176.000 0.145 0.000 1.031 41 Q CA -0.646 55.254 55.803 0.161 0.000 0.804 41 Q CB 2.402 31.198 28.738 0.096 0.000 1.286 41 Q HN 0.507 nan 8.270 nan 0.000 0.448 42 V N 3.332 123.358 119.914 0.186 0.000 2.444 42 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 42 V C 0.543 176.730 176.094 0.155 0.000 1.022 42 V CA -0.577 61.819 62.300 0.161 0.000 0.850 42 V CB 1.433 33.387 31.823 0.218 0.000 0.992 42 V HN 0.909 nan 8.190 nan 0.000 0.426 43 G N 2.409 111.285 108.800 0.127 0.000 2.634 43 G HA2 0.325 4.285 3.960 -0.000 0.000 0.255 43 G HA3 0.325 4.285 3.960 -0.000 0.000 0.255 43 G C 1.169 176.164 174.900 0.160 0.000 1.205 43 G CA 0.320 45.499 45.100 0.131 0.000 0.884 43 G HN 0.941 nan 8.290 nan 0.000 0.549 44 S N -0.887 114.917 115.700 0.175 0.000 2.419 44 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 44 S C 1.389 176.047 174.600 0.097 0.000 1.016 44 S CA 1.554 59.855 58.200 0.168 0.000 0.974 44 S CB -0.211 63.146 63.200 0.260 0.000 0.786 44 S HN 0.637 nan 8.310 nan 0.000 0.492 45 H N -0.381 118.739 119.070 0.084 0.000 2.785 45 H HA 0.509 5.065 4.556 -0.000 0.000 0.268 45 H C -0.104 175.284 175.328 0.099 0.000 1.153 45 H CA -0.664 55.434 56.048 0.082 0.000 1.111 45 H CB 0.358 30.155 29.762 0.059 0.000 1.633 45 H HN 0.398 nan 8.280 nan 0.000 0.576 46 I N 1.629 122.311 120.570 0.187 0.000 2.496 46 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 46 I C 0.415 176.651 176.117 0.197 0.000 1.080 46 I CA -0.283 61.112 61.300 0.159 0.000 1.404 46 I CB 0.332 38.394 38.000 0.104 0.000 1.403 46 I HN 0.357 nan 8.210 nan 0.000 0.539 47 H N 7.264 126.374 119.070 0.068 0.000 3.187 47 H HA -0.148 4.408 4.556 -0.000 0.000 0.286 47 H C 0.337 175.720 175.328 0.091 0.000 0.944 47 H CA 0.284 56.372 56.048 0.067 0.000 1.429 47 H CB 0.475 30.249 29.762 0.020 0.000 1.483 47 H HN 0.757 nan 8.280 nan 0.000 0.555 48 F N 4.645 124.570 119.950 -0.041 0.000 2.234 48 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 48 F C 2.157 177.932 175.800 -0.042 0.000 1.087 48 F CA 1.109 59.063 58.000 -0.077 0.000 1.340 48 F CB -0.081 38.854 39.000 -0.109 0.000 1.031 48 F HN 0.452 nan 8.300 nan 0.000 0.500 49 V N 0.239 120.072 119.914 -0.135 0.000 2.913 49 V HA -0.200 3.920 4.120 -0.000 0.000 0.260 49 V C 1.442 177.402 176.094 -0.223 0.000 1.098 49 V CA 1.934 64.165 62.300 -0.116 0.000 1.121 49 V CB -0.441 31.210 31.823 -0.286 0.000 0.714 49 V HN 0.366 nan 8.190 nan 0.000 0.487 50 E N 0.245 120.288 120.200 -0.262 0.000 2.463 50 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 50 E C 0.656 177.206 176.600 -0.084 0.000 1.041 50 E CA 0.148 56.417 56.400 -0.217 0.000 0.879 50 E CB 0.568 30.195 29.700 -0.121 0.000 0.997 50 E HN 0.671 nan 8.360 nan 0.000 0.478 51 V N -0.220 119.625 119.914 -0.115 0.000 3.319 51 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 51 V C 0.700 176.836 176.094 0.071 0.000 1.094 51 V CA -1.130 61.107 62.300 -0.104 0.000 1.106 51 V CB 0.554 32.146 31.823 -0.386 0.000 1.099 51 V HN 0.070 nan 8.190 nan 0.000 0.476 52 N N 1.491 120.198 118.700 0.012 0.000 2.036 52 N HA -0.134 4.606 4.740 -0.000 0.000 0.288 52 N C 1.096 176.589 175.510 -0.028 0.000 1.293 52 N CA 0.956 54.003 53.050 -0.005 0.000 0.808 52 N CB 0.240 38.694 38.487 -0.055 0.000 1.040 52 N HN 0.839 nan 8.380 nan 0.000 0.489 53 K N 2.930 123.205 120.400 -0.209 0.000 2.107 53 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 53 K C 1.027 177.516 176.600 -0.186 0.000 1.049 53 K CA 1.618 57.675 56.287 -0.383 0.000 0.927 53 K CB 0.062 32.188 32.500 -0.623 0.000 0.714 53 K HN 0.668 nan 8.250 nan 0.000 0.452 54 E N 0.484 120.599 120.200 -0.141 0.000 2.502 54 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 54 E C 0.007 176.563 176.600 -0.073 0.000 1.062 54 E CA 0.105 56.446 56.400 -0.098 0.000 0.867 54 E CB 0.066 29.717 29.700 -0.082 0.000 0.888 54 E HN 0.289 nan 8.360 nan 0.000 0.510 55 L N 2.311 123.494 121.223 -0.067 0.000 2.361 55 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 55 L C -0.164 176.745 176.870 0.066 0.000 1.113 55 L CA -0.501 54.318 54.840 -0.035 0.000 0.849 55 L CB 0.368 42.377 42.059 -0.082 0.000 1.155 55 L HN 0.048 nan 8.230 nan 0.000 0.452 56 L N 6.870 128.137 121.223 0.073 0.000 2.264 56 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 56 L C -0.579 176.421 176.870 0.216 0.000 1.044 56 L CA 0.122 54.986 54.840 0.041 0.000 0.807 56 L CB 0.476 42.546 42.059 0.017 0.000 1.192 56 L HN 0.410 nan 8.230 nan 0.000 0.425 57 F N 1.313 121.270 119.950 0.011 0.000 2.779 57 F HA 0.411 4.938 4.527 -0.000 0.000 0.316 57 F C -0.675 175.150 175.800 0.041 0.000 1.164 57 F CA -1.420 56.607 58.000 0.046 0.000 0.924 57 F CB 0.408 39.472 39.000 0.108 0.000 1.348 57 F HN 0.304 nan 8.300 nan 0.000 0.467 58 D N 1.725 122.226 120.400 0.169 0.000 2.385 58 D HA 0.122 4.762 4.640 -0.000 0.000 0.260 58 D C 1.202 177.528 176.300 0.043 0.000 1.326 58 D CA 0.257 54.291 54.000 0.056 0.000 1.023 58 D CB 0.532 41.396 40.800 0.107 0.000 1.083 58 D HN 0.488 nan 8.370 nan 0.000 0.517 59 R N 2.936 123.283 120.500 -0.254 0.000 2.127 59 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 59 R C 1.790 178.092 176.300 0.003 0.000 1.134 59 R CA 1.189 57.122 56.100 -0.280 0.000 0.975 59 R CB -0.570 29.521 30.300 -0.348 0.000 0.865 59 R HN 0.495 nan 8.270 nan 0.000 0.447 60 A N 1.356 124.176 122.820 -0.000 0.000 2.024 60 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 60 A C 1.732 179.360 177.584 0.073 0.000 1.164 60 A CA 1.245 53.298 52.037 0.026 0.000 0.643 60 A CB -0.144 18.863 19.000 0.011 0.000 0.806 60 A HN 0.175 nan 8.150 nan 0.000 0.451 61 E N -0.569 119.705 120.200 0.123 0.000 2.481 61 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 61 E C 1.791 178.485 176.600 0.158 0.000 1.047 61 E CA 0.741 57.215 56.400 0.123 0.000 0.867 61 E CB -0.279 29.492 29.700 0.118 0.000 0.858 61 E HN 0.595 nan 8.360 nan 0.000 0.513 62 G N 0.660 109.627 108.800 0.278 0.000 2.880 62 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 62 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 62 G C 0.831 175.807 174.900 0.127 0.000 1.157 62 G CA -0.337 44.950 45.100 0.310 0.000 0.779 62 G HN 0.103 nan 8.290 nan 0.000 0.539 63 I N 1.129 121.754 120.570 0.091 0.000 2.533 63 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 63 I C 1.513 177.770 176.117 0.234 0.000 1.109 63 I CA 0.960 62.335 61.300 0.125 0.000 1.412 63 I CB 0.953 39.004 38.000 0.084 0.000 1.396 63 I HN 0.240 nan 8.210 nan 0.000 0.543 64 G N 5.025 114.113 108.800 0.480 0.000 2.143 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 64 G C 0.188 175.178 174.900 0.150 0.000 0.991 64 G CA -0.132 45.083 45.100 0.190 0.000 0.689 64 G HN 0.640 nan 8.290 nan 0.000 0.522 65 R N -0.950 119.696 120.500 0.242 0.000 2.836 65 R HA 0.839 5.179 4.340 -0.000 0.000 0.269 65 R C 0.300 176.701 176.300 0.169 0.000 1.010 65 R CA -0.815 55.361 56.100 0.128 0.000 0.930 65 R CB 1.513 31.843 30.300 0.050 0.000 1.218 65 R HN 0.502 nan 8.270 nan 0.000 0.473 66 R N 0.271 120.800 120.500 0.047 0.000 2.795 66 R HA 0.444 4.784 4.340 -0.000 0.000 0.268 66 R C -1.142 175.113 176.300 -0.075 0.000 1.041 66 R CA -1.000 55.130 56.100 0.049 0.000 0.927 66 R CB 0.711 30.994 30.300 -0.028 0.000 1.235 66 R HN 0.289 nan 8.270 nan 0.000 0.463 67 L N 1.425 122.623 121.223 -0.042 0.000 2.490 67 L HA 0.079 4.419 4.340 -0.000 0.000 0.274 67 L C 0.336 177.145 176.870 -0.102 0.000 1.201 67 L CA -0.116 54.661 54.840 -0.104 0.000 0.869 67 L CB 0.190 42.250 42.059 0.000 0.000 1.123 67 L HN 0.642 nan 8.230 nan 0.000 0.484 68 N N 4.822 123.458 118.700 -0.106 0.000 3.245 68 N HA 0.298 5.038 4.740 -0.000 0.000 0.296 68 N C -0.855 174.626 175.510 -0.049 0.000 1.254 68 N CA -0.196 52.808 53.050 -0.077 0.000 1.190 68 N CB -0.243 38.198 38.487 -0.076 0.000 1.460 68 N HN 0.447 nan 8.380 nan 0.000 0.538 69 I N -2.748 117.805 120.570 -0.028 0.000 2.934 69 I HA 0.723 4.893 4.170 -0.000 0.000 0.306 69 I C -2.530 173.603 176.117 0.027 0.000 1.110 69 I CA -2.919 58.379 61.300 -0.003 0.000 1.019 69 I CB 1.838 39.841 38.000 0.004 0.000 1.227 69 I HN -0.077 nan 8.210 nan 0.000 0.434 70 P HA -0.022 nan 4.420 nan 0.000 0.264 70 P C -0.127 177.225 177.300 0.085 0.000 1.183 70 P CA 0.176 63.305 63.100 0.048 0.000 0.763 70 P CB 0.473 32.192 31.700 0.032 0.000 0.807 71 S N 2.827 118.596 115.700 0.116 0.000 2.784 71 S HA 0.183 4.653 4.470 -0.000 0.000 0.322 71 S C 1.540 176.184 174.600 0.074 0.000 1.234 71 S CA 1.209 59.492 58.200 0.140 0.000 1.064 71 S CB -1.360 61.887 63.200 0.079 0.000 0.787 71 S HN 0.908 nan 8.310 nan 0.000 0.506 72 G N 3.105 111.955 108.800 0.084 0.000 2.175 72 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 72 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 72 G C 0.273 175.207 174.900 0.057 0.000 0.982 72 G CA 0.584 45.715 45.100 0.051 0.000 0.641 72 G HN 1.400 nan 8.290 nan 0.000 0.527 73 T N -1.846 112.748 114.554 0.067 0.000 2.884 73 T HA 0.921 5.271 4.350 -0.000 0.000 0.277 73 T C 0.095 174.835 174.700 0.066 0.000 0.976 73 T CA 0.456 62.588 62.100 0.053 0.000 0.956 73 T CB 2.322 71.213 68.868 0.038 0.000 1.113 73 T HN 1.880 nan 8.240 nan 0.000 0.554 74 A N -0.141 122.710 122.820 0.052 0.000 2.539 74 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 74 A C -0.486 177.121 177.584 0.039 0.000 1.073 74 A CA -0.816 51.261 52.037 0.066 0.000 0.700 74 A CB 1.219 20.260 19.000 0.068 0.000 1.296 74 A HN 1.444 nan 8.150 nan 0.000 0.405 75 A N 1.086 123.942 122.820 0.060 0.000 2.301 75 A HA 0.735 5.055 4.320 -0.000 0.000 0.312 75 A C 0.159 177.721 177.584 -0.037 0.000 1.182 75 A CA -0.485 51.534 52.037 -0.029 0.000 0.826 75 A CB 0.485 19.474 19.000 -0.017 0.000 1.134 75 A HN 0.852 nan 8.150 nan 0.000 0.501 76 R N 1.837 122.234 120.500 -0.172 0.000 2.393 76 R HA 0.597 4.937 4.340 -0.000 0.000 0.310 76 R C -1.923 174.201 176.300 -0.294 0.000 0.968 76 R CA -0.376 55.666 56.100 -0.097 0.000 0.867 76 R CB 0.701 30.973 30.300 -0.047 0.000 1.124 76 R HN 0.582 nan 8.270 nan 0.000 0.450 77 F N 3.299 123.265 119.950 0.027 0.000 2.434 77 F HA 0.285 4.812 4.527 -0.000 0.000 0.355 77 F C 0.276 176.088 175.800 0.021 0.000 1.115 77 F CA -0.829 57.187 58.000 0.027 0.000 1.010 77 F CB 1.352 40.373 39.000 0.035 0.000 1.234 77 F HN 0.303 nan 8.300 nan 0.000 0.439 78 E N 3.213 123.496 120.200 0.138 0.000 2.409 78 E HA 0.143 4.493 4.350 -0.000 0.000 0.257 78 E C -2.372 174.294 176.600 0.110 0.000 1.150 78 E CA -1.951 54.507 56.400 0.096 0.000 0.942 78 E CB 0.069 29.800 29.700 0.052 0.000 0.979 78 E HN 0.196 nan 8.360 nan 0.000 0.447 79 P HA -0.017 nan 4.420 nan 0.000 0.261 79 P C 0.659 177.996 177.300 0.061 0.000 1.183 79 P CA 1.225 64.361 63.100 0.061 0.000 0.761 79 P CB 0.203 31.926 31.700 0.039 0.000 0.785 80 G N 1.914 110.752 108.800 0.063 0.000 2.179 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 80 G C 0.187 175.136 174.900 0.083 0.000 0.977 80 G CA 0.009 45.144 45.100 0.060 0.000 0.641 80 G HN 0.619 nan 8.290 nan 0.000 0.533 81 E N 0.755 121.028 120.200 0.121 0.000 2.289 81 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 81 E C -0.112 176.612 176.600 0.206 0.000 1.032 81 E CA -0.379 56.106 56.400 0.140 0.000 0.854 81 E CB 0.419 30.201 29.700 0.137 0.000 1.046 81 E HN 0.399 nan 8.360 nan 0.000 0.409 82 E N 5.689 125.982 120.200 0.155 0.000 2.199 82 E HA 0.377 4.727 4.350 -0.000 0.000 0.265 82 E C -0.845 175.839 176.600 0.140 0.000 0.882 82 E CA -0.621 55.883 56.400 0.173 0.000 0.759 82 E CB 0.908 30.676 29.700 0.114 0.000 1.148 82 E HN 0.576 nan 8.360 nan 0.000 0.412 83 M N 1.314 121.024 119.600 0.184 0.000 2.644 83 M HA 0.507 4.987 4.480 -0.000 0.000 0.273 83 M C -1.393 174.971 176.300 0.107 0.000 1.253 83 M CA -0.932 54.421 55.300 0.089 0.000 0.852 83 M CB 2.014 34.603 32.600 -0.018 0.000 1.708 83 M HN 0.208 nan 8.290 nan 0.000 0.471 84 E N 1.548 121.771 120.200 0.038 0.000 2.301 84 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 84 E C -0.696 175.895 176.600 -0.016 0.000 1.030 84 E CA -0.792 55.620 56.400 0.019 0.000 0.852 84 E CB 2.291 31.990 29.700 -0.002 0.000 1.060 84 E HN 0.546 nan 8.360 nan 0.000 0.401 85 V N -0.522 119.368 119.914 -0.039 0.000 2.914 85 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 85 V C -0.521 175.486 176.094 -0.144 0.000 1.084 85 V CA -0.987 61.255 62.300 -0.097 0.000 0.963 85 V CB 1.920 33.677 31.823 -0.110 0.000 1.025 85 V HN 0.720 nan 8.190 nan 0.000 0.432 86 E N 2.247 122.362 120.200 -0.141 0.000 2.175 86 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 86 E C -1.318 175.166 176.600 -0.194 0.000 0.969 86 E CA -0.721 55.594 56.400 -0.142 0.000 0.796 86 E CB 1.620 31.264 29.700 -0.093 0.000 1.104 86 E HN 0.771 nan 8.360 nan 0.000 0.395 87 L N 2.608 123.704 121.223 -0.212 0.000 2.334 87 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 87 L C 0.427 177.219 176.870 -0.129 0.000 1.018 87 L CA -0.685 54.021 54.840 -0.223 0.000 0.811 87 L CB 1.926 43.818 42.059 -0.278 0.000 1.271 87 L HN 0.527 nan 8.230 nan 0.000 0.443 88 T N -0.505 113.985 114.554 -0.107 0.000 2.907 88 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 88 T C -0.720 173.949 174.700 -0.051 0.000 1.066 88 T CA -0.682 61.375 62.100 -0.071 0.000 1.012 88 T CB 1.470 70.296 68.868 -0.069 0.000 1.184 88 T HN 0.444 nan 8.240 nan 0.000 0.522 89 E N 2.068 122.248 120.200 -0.033 0.000 2.338 89 E HA 0.266 4.616 4.350 -0.000 0.000 0.272 89 E C 0.042 176.630 176.600 -0.019 0.000 1.029 89 E CA -0.196 56.194 56.400 -0.015 0.000 0.872 89 E CB 0.692 30.387 29.700 -0.010 0.000 1.015 89 E HN 0.525 nan 8.360 nan 0.000 0.417 90 L N 1.554 122.773 121.223 -0.007 0.000 2.506 90 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 90 L C 1.209 178.074 176.870 -0.008 0.000 1.228 90 L CA 0.302 55.133 54.840 -0.014 0.000 0.850 90 L CB 0.203 42.245 42.059 -0.029 0.000 1.110 90 L HN 0.578 nan 8.230 nan 0.000 0.496 91 G N 0.148 108.950 108.800 0.004 0.000 3.008 91 G HA2 0.616 4.576 3.960 -0.000 0.000 0.181 91 G HA3 0.616 4.576 3.960 -0.000 0.000 0.181 91 G C 0.262 175.170 174.900 0.014 0.000 1.309 91 G CA -0.119 44.988 45.100 0.010 0.000 1.009 91 G HN 0.981 nan 8.290 nan 0.000 0.584 92 G N 0.239 109.050 108.800 0.020 0.000 2.611 92 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.301 92 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.301 92 G C 0.914 175.823 174.900 0.017 0.000 1.233 92 G CA 0.687 45.800 45.100 0.022 0.000 0.993 92 G HN 0.745 nan 8.290 nan 0.000 0.553 93 N N 1.839 120.552 118.700 0.023 0.000 2.461 93 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 93 N C 1.024 176.536 175.510 0.003 0.000 1.134 93 N CA 0.873 53.937 53.050 0.023 0.000 0.878 93 N CB -0.105 38.410 38.487 0.047 0.000 0.972 93 N HN 0.642 nan 8.380 nan 0.000 0.456 94 R N 0.789 121.280 120.500 -0.014 0.000 3.251 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.249 94 R C -0.911 175.333 176.300 -0.094 0.000 0.949 94 R CA 0.696 56.765 56.100 -0.052 0.000 0.645 94 R CB -1.768 28.509 30.300 -0.037 0.000 1.065 94 R HN 0.433 nan 8.270 nan 0.000 0.452 95 E N -0.473 119.667 120.200 -0.100 0.000 2.288 95 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 95 E C -0.811 175.620 176.600 -0.282 0.000 0.885 95 E CA -0.994 55.285 56.400 -0.202 0.000 0.767 95 E CB 2.778 32.450 29.700 -0.047 0.000 1.220 95 E HN -0.043 nan 8.360 nan 0.000 0.427 96 V N 2.966 122.563 119.914 -0.529 0.000 2.638 96 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 96 V C -1.207 174.506 176.094 -0.635 0.000 1.052 96 V CA -0.757 61.294 62.300 -0.415 0.000 0.885 96 V CB 1.007 32.575 31.823 -0.426 0.000 0.999 96 V HN 0.533 nan 8.190 nan 0.000 0.424 97 F N 1.683 121.620 119.950 -0.021 0.000 2.577 97 F HA 0.848 5.375 4.527 0.000 0.000 0.318 97 F C 1.003 176.809 175.800 0.010 0.000 1.065 97 F CA 0.447 58.445 58.000 -0.004 0.000 0.929 97 F CB 2.016 41.014 39.000 -0.004 0.000 1.237 97 F HN 0.869 nan 8.300 nan 0.000 0.468 98 G N 2.001 110.915 108.800 0.191 0.000 2.574 98 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.286 98 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.286 98 G C 0.771 175.718 174.900 0.079 0.000 1.212 98 G CA 0.304 45.475 45.100 0.117 0.000 0.979 98 G HN 1.049 nan 8.290 nan 0.000 0.557 99 I N -2.314 118.301 120.570 0.074 0.000 4.901 99 I HA -0.364 3.806 4.170 -0.000 0.000 0.038 99 I C 1.871 178.018 176.117 0.051 0.000 0.635 99 I CA 2.469 63.807 61.300 0.063 0.000 0.242 99 I CB -1.655 36.387 38.000 0.070 0.000 0.338 99 I HN 0.848 nan 8.210 nan 0.000 0.150 100 S N 0.173 115.890 115.700 0.027 0.000 2.557 100 S HA 0.089 4.559 4.470 -0.000 0.000 0.223 100 S C 0.041 174.637 174.600 -0.006 0.000 0.969 100 S CA 0.423 58.634 58.200 0.019 0.000 0.927 100 S CB 0.185 63.365 63.200 -0.033 0.000 0.806 100 S HN 0.593 nan 8.310 nan 0.000 0.489 101 D N 0.753 121.155 120.400 0.004 0.000 2.870 101 D HA -0.141 4.499 4.640 -0.000 0.000 0.228 101 D C 0.493 176.772 176.300 -0.036 0.000 1.147 101 D CA 0.411 54.414 54.000 0.006 0.000 0.757 101 D CB -1.432 39.385 40.800 0.028 0.000 1.091 101 D HN 0.389 nan 8.370 nan 0.000 0.429 102 L N -0.975 120.200 121.223 -0.080 0.000 2.477 102 L HA 0.017 4.357 4.340 -0.000 0.000 0.220 102 L C 2.100 178.927 176.870 -0.071 0.000 1.106 102 L CA 0.915 55.682 54.840 -0.121 0.000 0.851 102 L CB 0.168 42.083 42.059 -0.240 0.000 0.994 102 L HN 0.021 nan 8.230 nan 0.000 0.462 103 T N -2.441 112.081 114.554 -0.054 0.000 3.238 103 T HA 0.105 4.455 4.350 -0.000 0.000 0.242 103 T C 0.513 175.121 174.700 -0.153 0.000 0.980 103 T CA -0.282 61.769 62.100 -0.082 0.000 1.235 103 T CB 0.150 68.978 68.868 -0.066 0.000 1.069 103 T HN 0.038 nan 8.240 nan 0.000 0.407 104 N N 2.149 120.721 118.700 -0.212 0.000 2.699 104 N HA -0.125 4.615 4.740 -0.000 0.000 0.256 104 N C 0.153 175.451 175.510 -0.354 0.000 0.993 104 N CA 1.252 54.177 53.050 -0.208 0.000 0.759 104 N CB -1.172 37.344 38.487 0.048 0.000 0.906 104 N HN 0.834 nan 8.380 nan 0.000 0.541 105 G N -1.764 106.559 108.800 -0.795 0.000 2.441 105 G HA2 0.167 4.127 3.960 -0.000 0.000 0.222 105 G HA3 0.167 4.127 3.960 -0.000 0.000 0.222 105 G C -0.987 173.665 174.900 -0.413 0.000 1.254 105 G CA 0.058 44.846 45.100 -0.521 0.000 0.959 105 G HN 0.365 nan 8.290 nan 0.000 0.474 106 S N -0.219 115.370 115.700 -0.184 0.000 2.562 106 S HA 0.292 4.762 4.470 -0.000 0.000 0.281 106 S C 1.885 176.405 174.600 -0.132 0.000 1.333 106 S CA 0.381 58.502 58.200 -0.131 0.000 1.052 106 S CB 1.105 64.270 63.200 -0.059 0.000 0.884 106 S HN 1.846 nan 8.310 nan 0.000 0.506 107 V N 1.740 121.578 119.914 -0.126 0.000 3.305 107 V HA 0.047 4.167 4.120 -0.000 0.000 0.269 107 V C 1.240 177.324 176.094 -0.016 0.000 1.157 107 V CA 1.299 63.556 62.300 -0.071 0.000 1.157 107 V CB -0.686 31.086 31.823 -0.085 0.000 0.772 107 V HN 0.717 nan 8.190 nan 0.000 0.498 108 D N 1.131 121.515 120.400 -0.026 0.000 2.312 108 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 108 D C 0.743 177.038 176.300 -0.009 0.000 0.964 108 D CA 0.701 54.694 54.000 -0.011 0.000 0.877 108 D CB -0.396 40.397 40.800 -0.012 0.000 0.924 108 D HN 0.515 nan 8.370 nan 0.000 0.515 109 N N 1.162 119.852 118.700 -0.017 0.000 3.178 109 N HA 0.024 4.764 4.740 -0.000 0.000 0.300 109 N C 1.410 176.914 175.510 -0.010 0.000 1.242 109 N CA 0.102 53.143 53.050 -0.015 0.000 1.192 109 N CB 0.700 39.173 38.487 -0.023 0.000 1.463 109 N HN 0.254 nan 8.380 nan 0.000 0.539 110 K N 0.836 121.234 120.400 -0.003 0.000 2.057 110 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 110 K C 2.077 178.671 176.600 -0.010 0.000 1.049 110 K CA 1.823 58.110 56.287 -0.001 0.000 0.931 110 K CB -1.131 31.372 32.500 0.004 0.000 0.714 110 K HN 0.535 nan 8.250 nan 0.000 0.440 111 E N 0.649 120.843 120.200 -0.010 0.000 2.077 111 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 111 E C 2.068 178.658 176.600 -0.017 0.000 0.989 111 E CA 1.514 57.906 56.400 -0.013 0.000 0.800 111 E CB -0.682 29.013 29.700 -0.009 0.000 0.746 111 E HN 0.491 nan 8.360 nan 0.000 0.452 112 L N -0.077 121.136 121.223 -0.017 0.000 2.056 112 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 112 L C 2.489 179.341 176.870 -0.030 0.000 1.078 112 L CA 1.597 56.425 54.840 -0.020 0.000 0.749 112 L CB -0.244 41.804 42.059 -0.018 0.000 0.901 112 L HN 0.414 nan 8.230 nan 0.000 0.433 113 I N -0.961 119.589 120.570 -0.033 0.000 2.179 113 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 113 I C 2.335 178.411 176.117 -0.068 0.000 1.088 113 I CA 1.443 62.713 61.300 -0.051 0.000 1.357 113 I CB -0.331 37.650 38.000 -0.032 0.000 1.051 113 I HN 0.244 nan 8.210 nan 0.000 0.409 114 L N 0.184 121.376 121.223 -0.052 0.000 2.093 114 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 114 L C 3.209 180.054 176.870 -0.042 0.000 1.085 114 L CA 1.662 56.470 54.840 -0.054 0.000 0.755 114 L CB -1.154 40.881 42.059 -0.040 0.000 0.904 114 L HN 0.364 nan 8.230 nan 0.000 0.435 115 Q N 0.629 120.410 119.800 -0.031 0.000 2.079 115 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 115 Q C 2.261 178.251 176.000 -0.016 0.000 0.974 115 Q CA 1.805 57.597 55.803 -0.020 0.000 0.840 115 Q CB -0.727 28.002 28.738 -0.014 0.000 0.898 115 Q HN 0.493 nan 8.270 nan 0.000 0.430 116 R N 0.025 120.509 120.500 -0.027 0.000 2.081 116 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 116 R C 2.745 179.036 176.300 -0.016 0.000 1.131 116 R CA 1.284 57.370 56.100 -0.023 0.000 0.960 116 R CB -0.455 29.818 30.300 -0.045 0.000 0.856 116 R HN 0.567 nan 8.270 nan 0.000 0.436 117 A N 0.967 123.749 122.820 -0.062 0.000 1.902 117 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 117 A C 2.162 179.800 177.584 0.089 0.000 1.181 117 A CA 1.844 53.855 52.037 -0.044 0.000 0.623 117 A CB -0.472 18.446 19.000 -0.137 0.000 0.818 117 A HN 0.164 nan 8.150 nan 0.000 0.443 118 K N -0.795 119.619 120.400 0.024 0.000 2.057 118 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 118 K C 2.433 179.051 176.600 0.030 0.000 1.050 118 K CA 1.999 58.297 56.287 0.019 0.000 0.935 118 K CB -0.955 31.542 32.500 -0.006 0.000 0.715 118 K HN 0.789 nan 8.250 nan 0.000 0.439 119 E N 0.519 120.737 120.200 0.031 0.000 2.153 119 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 119 E C 2.024 178.649 176.600 0.042 0.000 0.988 119 E CA 1.677 58.093 56.400 0.027 0.000 0.811 119 E CB -0.572 29.141 29.700 0.022 0.000 0.746 119 E HN 0.585 nan 8.360 nan 0.000 0.466 120 L N -1.190 120.090 121.223 0.096 0.000 2.558 120 L HA 0.350 4.690 4.340 -0.000 0.000 0.225 120 L C 1.821 178.699 176.870 0.014 0.000 1.128 120 L CA 0.424 55.330 54.840 0.109 0.000 0.868 120 L CB 0.426 42.647 42.059 0.269 0.000 1.006 120 L HN 0.536 nan 8.230 nan 0.000 0.454 121 G N -0.880 107.933 108.800 0.022 0.000 2.142 121 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.225 121 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.225 121 G C -0.204 174.602 174.900 -0.157 0.000 1.015 121 G CA -0.572 44.485 45.100 -0.072 0.000 0.716 121 G HN 0.215 nan 8.290 nan 0.000 0.508 122 Y N 1.246 121.491 120.300 -0.092 0.000 2.537 122 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 122 Y C 1.414 177.213 175.900 -0.168 0.000 1.066 122 Y CA 0.082 58.105 58.100 -0.128 0.000 1.357 122 Y CB 0.618 38.995 38.460 -0.138 0.000 1.175 122 Y HN 0.103 nan 8.280 nan 0.000 0.525 123 K N 2.054 122.397 120.400 -0.094 0.000 2.401 123 K HA 0.305 4.625 4.320 -0.000 0.000 0.278 123 K C 0.821 177.294 176.600 -0.212 0.000 1.018 123 K CA 0.684 56.895 56.287 -0.127 0.000 0.981 123 K CB 0.415 32.848 32.500 -0.112 0.000 0.933 123 K HN 1.012 nan 8.250 nan 0.000 0.477 124 G N 1.074 109.776 108.800 -0.163 0.000 2.141 124 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.195 124 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.195 124 G C -0.180 174.616 174.900 -0.173 0.000 1.012 124 G CA -0.512 44.479 45.100 -0.182 0.000 0.696 124 G HN 0.395 nan 8.290 nan 0.000 0.508 125 V N 0.313 120.152 119.914 -0.124 0.000 2.455 125 V HA 0.669 4.789 4.120 -0.000 0.000 0.273 125 V C 0.622 176.681 176.094 -0.058 0.000 1.045 125 V CA 0.912 63.159 62.300 -0.089 0.000 0.976 125 V CB 0.777 32.561 31.823 -0.065 0.000 0.993 125 V HN 0.732 nan 8.190 nan 0.000 0.475 126 E N 0.000 120.172 120.200 -0.047 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 126 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440