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 2rsl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGKMVVTI LSAVAQAERQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N 3.619 124.132 120.500 0.021 0.000 2.686 2 R HA 0.409 nan 4.340 nan 0.000 0.283 2 R C -2.495 173.742 176.300 -0.105 0.000 0.978 2 R CA -1.031 55.029 56.100 -0.066 0.000 0.897 2 R CB 3.603 33.862 30.300 -0.068 0.000 1.192 2 R HN 0.003 8.460 8.270 0.069 -0.146 0.457 3 L N 3.685 124.775 121.223 -0.221 0.000 2.289 3 L HA 0.714 nan 4.340 nan 0.000 0.285 3 L C -1.070 175.599 176.870 -0.336 0.000 1.049 3 L CA -0.714 54.032 54.840 -0.155 0.000 0.804 3 L CB 1.221 43.216 42.059 -0.107 0.000 1.195 3 L HN 0.252 8.329 8.230 -0.255 0.000 0.428 4 F N 1.995 121.952 119.950 0.011 0.000 2.613 4 F HA 0.738 nan 4.527 nan 0.000 0.342 4 F C -0.715 175.112 175.800 0.045 0.000 1.066 4 F CA -1.856 56.185 58.000 0.067 0.000 1.002 4 F CB 4.254 43.318 39.000 0.107 0.000 1.319 4 F HN 0.782 9.205 8.300 0.205 0.000 0.495 5 G N -2.020 106.971 108.800 0.319 0.000 2.701 5 G HA2 0.542 nan 3.960 nan 0.000 0.300 5 G HA3 0.542 nan 3.960 nan 0.000 0.300 5 G C -3.370 171.698 174.900 0.279 0.000 1.410 5 G CA -0.697 44.512 45.100 0.182 0.000 1.014 5 G HN 0.454 9.024 8.290 0.465 0.000 0.509 6 Y N 4.803 125.142 120.300 0.064 0.000 2.406 6 Y HA 0.736 nan 4.550 nan 0.000 0.340 6 Y C -3.190 172.744 175.900 0.057 0.000 0.975 6 Y CA -2.176 55.971 58.100 0.079 0.000 1.056 6 Y CB 3.904 42.383 38.460 0.032 0.000 1.210 6 Y HN 0.765 9.143 8.280 0.163 0.000 0.448 7 A N 5.777 128.196 122.820 -0.668 0.000 2.435 7 A HA 0.727 nan 4.320 nan 0.000 0.304 7 A C -2.692 174.486 177.584 -0.675 0.000 1.064 7 A CA -1.863 49.881 52.037 -0.488 0.000 0.727 7 A CB 3.831 22.698 19.000 -0.221 0.000 1.284 7 A HN 0.436 8.177 8.150 -0.681 0.000 0.415 8 R N 1.119 121.384 120.500 -0.392 0.000 2.533 8 R HA 0.809 nan 4.340 nan 0.000 0.288 8 R C -2.448 173.798 176.300 -0.089 0.000 1.039 8 R CA -0.693 55.264 56.100 -0.238 0.000 0.909 8 R CB 4.143 34.353 30.300 -0.149 0.000 1.195 8 R HN 0.107 8.491 8.270 -0.263 -0.272 0.438 9 V N 1.586 121.472 119.914 -0.047 0.000 3.001 9 V HA 0.749 nan 4.120 nan 0.000 0.314 9 V C -1.170 174.929 176.094 0.008 0.000 1.099 9 V CA -2.530 59.761 62.300 -0.014 0.000 0.989 9 V CB 3.442 35.255 31.823 -0.017 0.000 1.040 9 V HN 0.871 8.931 8.190 -0.050 0.100 0.434 10 S N 1.023 116.730 115.700 0.013 0.000 2.387 10 S HA 0.008 nan 4.470 nan 0.000 0.221 10 S C 0.860 175.468 174.600 0.014 0.000 1.041 10 S CA 2.725 60.936 58.200 0.018 0.000 0.959 10 S CB 0.652 63.863 63.200 0.018 0.000 0.843 10 S HN 0.492 8.808 8.310 0.010 0.000 0.488 11 T N -1.234 113.325 114.554 0.008 0.000 3.176 11 T HA 0.154 nan 4.350 nan 0.000 0.259 11 T C -0.108 174.593 174.700 0.003 0.000 0.978 11 T CA 0.295 62.399 62.100 0.007 0.000 1.050 11 T CB 0.409 69.281 68.868 0.006 0.000 1.136 11 T HN -0.435 7.810 8.240 0.007 0.000 0.465 12 S N 1.443 117.143 115.700 -0.000 0.000 2.481 12 S HA -0.008 nan 4.470 nan 0.000 0.276 12 S C 1.010 175.606 174.600 -0.007 0.000 1.247 12 S CA -0.972 57.226 58.200 -0.003 0.000 1.053 12 S CB 0.617 63.815 63.200 -0.004 0.000 0.925 12 S HN -0.244 8.066 8.310 0.000 0.000 0.491 13 Q N 9.037 128.834 119.800 -0.006 0.000 2.167 13 Q HA -0.299 nan 4.340 nan 0.000 0.202 13 Q C 1.519 177.512 176.000 -0.012 0.000 0.970 13 Q CA 3.106 58.904 55.803 -0.009 0.000 0.855 13 Q CB -0.014 28.720 28.738 -0.007 0.000 0.911 13 Q HN 0.795 9.062 8.270 -0.004 0.000 0.438 14 Q N -0.059 119.735 119.800 -0.010 0.000 2.061 14 Q HA -0.301 nan 4.340 nan 0.000 0.204 14 Q C 2.357 178.349 176.000 -0.013 0.000 0.984 14 Q CA 3.300 59.097 55.803 -0.010 0.000 0.846 14 Q CB -0.726 28.007 28.738 -0.007 0.000 0.902 14 Q HN -0.184 8.058 8.270 -0.008 0.023 0.421 15 S N 0.433 116.125 115.700 -0.013 0.000 2.453 15 S HA -0.191 nan 4.470 nan 0.000 0.231 15 S C 2.111 176.696 174.600 -0.026 0.000 1.005 15 S CA 3.009 61.199 58.200 -0.016 0.000 0.949 15 S CB -0.483 62.709 63.200 -0.013 0.000 0.774 15 S HN -0.257 8.047 8.310 -0.011 0.000 0.510 16 L N 3.421 124.627 121.223 -0.029 0.000 1.970 16 L HA -0.368 nan 4.340 nan 0.000 0.212 16 L C 0.992 177.840 176.870 -0.037 0.000 1.071 16 L CA 3.389 58.205 54.840 -0.039 0.000 0.751 16 L CB -0.473 41.566 42.059 -0.032 0.000 0.889 16 L HN -0.587 7.572 8.230 -0.023 0.057 0.432 17 D N -0.901 119.483 120.400 -0.027 0.000 2.221 17 D HA -0.308 nan 4.640 nan 0.000 0.204 17 D C 3.189 179.475 176.300 -0.023 0.000 0.982 17 D CA 3.808 57.793 54.000 -0.025 0.000 0.857 17 D CB -0.198 40.590 40.800 -0.019 0.000 0.934 17 D HN 0.344 8.596 8.370 -0.023 0.104 0.475 18 I N -0.496 120.061 120.570 -0.021 0.000 2.353 18 I HA -0.466 nan 4.170 nan 0.000 0.248 18 I C 1.792 177.898 176.117 -0.020 0.000 1.119 18 I CA 3.453 64.742 61.300 -0.017 0.000 1.417 18 I CB -0.032 37.960 38.000 -0.013 0.000 1.078 18 I HN 0.090 8.085 8.210 -0.020 0.202 0.421 19 Q N -0.342 119.442 119.800 -0.028 0.000 2.096 19 Q HA -0.255 nan 4.340 nan 0.000 0.197 19 Q C 2.716 178.694 176.000 -0.037 0.000 0.964 19 Q CA 3.424 59.207 55.803 -0.033 0.000 0.838 19 Q CB 0.105 28.811 28.738 -0.052 0.000 0.906 19 Q HN -0.486 7.766 8.270 -0.031 0.000 0.444 20 V N 0.503 120.391 119.914 -0.043 0.000 2.295 20 V HA -0.451 nan 4.120 nan 0.000 0.246 20 V C 1.819 177.891 176.094 -0.037 0.000 1.049 20 V CA 4.572 66.845 62.300 -0.045 0.000 1.024 20 V CB -0.850 30.944 31.823 -0.049 0.000 0.648 20 V HN 0.540 8.704 8.190 -0.044 0.000 0.447 21 R N -0.634 119.848 120.500 -0.030 0.000 2.091 21 R HA -0.393 nan 4.340 nan 0.000 0.238 21 R C 1.696 177.982 176.300 -0.022 0.000 1.136 21 R CA 2.973 59.058 56.100 -0.026 0.000 0.959 21 R CB -0.746 29.542 30.300 -0.021 0.000 0.856 21 R HN -0.464 7.789 8.270 -0.030 0.000 0.437 22 A N -0.819 121.989 122.820 -0.019 0.000 1.908 22 A HA -0.266 nan 4.320 nan 0.000 0.218 22 A C 2.479 180.054 177.584 -0.016 0.000 1.181 22 A CA 2.970 54.999 52.037 -0.014 0.000 0.627 22 A CB -0.965 18.031 19.000 -0.008 0.000 0.818 22 A HN -0.528 7.611 8.150 -0.019 0.000 0.445 23 L N -2.726 118.485 121.223 -0.020 0.000 2.056 23 L HA -0.481 nan 4.340 nan 0.000 0.207 23 L C 2.358 179.212 176.870 -0.028 0.000 1.078 23 L CA 2.916 57.744 54.840 -0.021 0.000 0.749 23 L CB -0.445 41.602 42.059 -0.020 0.000 0.901 23 L HN 0.095 8.226 8.230 -0.024 0.085 0.433 24 K N -0.369 120.011 120.400 -0.033 0.000 2.026 24 K HA -0.361 nan 4.320 nan 0.000 0.208 24 K C 3.048 179.630 176.600 -0.030 0.000 1.048 24 K CA 3.542 59.807 56.287 -0.037 0.000 0.929 24 K CB -0.324 32.153 32.500 -0.037 0.000 0.713 24 K HN 0.026 8.256 8.250 -0.033 0.000 0.439 25 D N -0.143 120.243 120.400 -0.024 0.000 2.221 25 D HA -0.210 nan 4.640 nan 0.000 0.204 25 D C 1.395 177.684 176.300 -0.018 0.000 0.982 25 D CA 2.772 56.760 54.000 -0.019 0.000 0.857 25 D CB -0.715 40.077 40.800 -0.015 0.000 0.934 25 D HN -0.038 8.318 8.370 -0.023 0.000 0.475 26 A N -3.618 119.191 122.820 -0.019 0.000 2.169 26 A HA 0.043 nan 4.320 nan 0.000 0.212 26 A C 0.365 177.933 177.584 -0.026 0.000 1.153 26 A CA 0.490 52.516 52.037 -0.018 0.000 0.756 26 A CB 0.474 19.465 19.000 -0.015 0.000 0.813 26 A HN -0.063 7.979 8.150 -0.019 0.096 0.471 27 G N -3.733 105.048 108.800 -0.032 0.000 2.175 27 G HA2 -0.260 nan 3.960 nan 0.000 0.182 27 G HA3 -0.260 nan 3.960 nan 0.000 0.182 27 G C -0.957 173.908 174.900 -0.057 0.000 1.003 27 G CA -0.364 44.711 45.100 -0.041 0.000 0.666 27 G HN -0.279 7.814 8.290 -0.032 0.178 0.506 28 V N 0.419 120.298 119.914 -0.058 0.000 2.488 28 V HA -0.084 nan 4.120 nan 0.000 0.277 28 V C 0.492 176.535 176.094 -0.085 0.000 1.046 28 V CA 0.056 62.308 62.300 -0.080 0.000 0.986 28 V CB 0.060 31.849 31.823 -0.056 0.000 0.989 28 V HN -0.324 7.839 8.190 -0.046 0.000 0.475 29 K N 6.532 126.868 120.400 -0.107 0.000 2.440 29 K HA -0.094 nan 4.320 nan 0.000 0.270 29 K C 0.939 177.478 176.600 -0.101 0.000 0.980 29 K CA 0.195 56.425 56.287 -0.096 0.000 0.953 29 K CB 1.024 33.462 32.500 -0.103 0.000 0.925 29 K HN 0.210 8.381 8.250 -0.131 0.000 0.497 30 A N 2.324 125.091 122.820 -0.088 0.000 2.015 30 A HA -0.201 nan 4.320 nan 0.000 0.219 30 A C 1.015 178.519 177.584 -0.135 0.000 1.163 30 A CA 2.846 54.825 52.037 -0.096 0.000 0.646 30 A CB -0.591 18.364 19.000 -0.074 0.000 0.806 30 A HN 0.618 8.723 8.150 -0.074 0.000 0.448 31 N N -3.263 115.364 118.700 -0.122 0.000 2.461 31 N HA -0.162 nan 4.740 nan 0.000 0.188 31 N C 0.326 175.717 175.510 -0.199 0.000 1.134 31 N CA 1.234 54.200 53.050 -0.141 0.000 0.878 31 N CB -0.615 37.835 38.487 -0.062 0.000 0.972 31 N HN 0.238 8.533 8.380 -0.098 0.027 0.456 32 R N -1.849 118.541 120.500 -0.184 0.000 2.507 32 R HA 0.237 nan 4.340 nan 0.000 0.298 32 R C -1.692 174.537 176.300 -0.117 0.000 0.999 32 R CA -0.495 55.568 56.100 -0.063 0.000 1.082 32 R CB 0.615 30.803 30.300 -0.187 0.000 1.246 32 R HN -0.284 7.711 8.270 -0.161 0.178 0.553 33 I N 1.736 122.085 120.570 -0.367 0.000 2.328 33 I HA 0.057 nan 4.170 nan 0.000 0.287 33 I C -0.899 174.928 176.117 -0.483 0.000 1.012 33 I CA -0.161 60.990 61.300 -0.248 0.000 1.195 33 I CB 0.482 38.399 38.000 -0.139 0.000 1.350 33 I HN -0.852 7.048 8.210 -0.390 0.076 0.464 34 F N 7.385 127.426 119.950 0.152 0.000 2.450 34 F HA 0.355 nan 4.527 nan 0.000 0.332 34 F C -1.138 174.753 175.800 0.153 0.000 1.093 34 F CA -1.354 56.748 58.000 0.169 0.000 1.003 34 F CB 2.859 41.989 39.000 0.216 0.000 1.151 34 F HN 0.059 8.535 8.300 0.294 0.000 0.474 35 T N -2.159 112.538 114.554 0.238 0.000 2.906 35 T HA 0.531 nan 4.350 nan 0.000 0.295 35 T C -2.056 172.725 174.700 0.134 0.000 1.075 35 T CA -2.198 59.934 62.100 0.054 0.000 1.005 35 T CB 3.056 71.912 68.868 -0.020 0.000 1.136 35 T HN 0.146 8.551 8.240 0.275 0.000 0.498 36 D N 0.593 121.019 120.400 0.042 0.000 2.787 36 D HA 0.471 nan 4.640 nan 0.000 0.246 36 D C -2.400 173.923 176.300 0.039 0.000 1.150 36 D CA -0.436 53.629 54.000 0.108 0.000 0.864 36 D CB 4.353 45.290 40.800 0.228 0.000 1.481 36 D HN 0.033 8.324 8.370 -0.132 0.000 0.509 37 K N 4.006 124.435 120.400 0.047 0.000 2.664 37 K HA 0.447 nan 4.320 nan 0.000 0.234 37 K C -0.115 176.506 176.600 0.036 0.000 0.980 37 K CA -1.667 54.636 56.287 0.027 0.000 0.996 37 K CB 1.278 33.789 32.500 0.018 0.000 1.190 37 K HN 0.018 8.306 8.250 0.064 0.000 0.479 38 A N 7.969 130.811 122.820 0.037 0.000 2.042 38 A HA -0.262 nan 4.320 nan 0.000 0.222 38 A C 0.226 177.827 177.584 0.028 0.000 1.167 38 A CA 2.731 54.789 52.037 0.037 0.000 0.649 38 A CB -0.470 18.551 19.000 0.034 0.000 0.809 38 A HN 0.725 8.896 8.150 0.035 0.000 0.457 39 S N -4.001 111.712 115.700 0.023 0.000 2.671 39 S HA -0.009 nan 4.470 nan 0.000 0.220 39 S C 1.049 175.660 174.600 0.019 0.000 0.951 39 S CA 0.541 58.752 58.200 0.018 0.000 0.932 39 S CB 0.524 63.732 63.200 0.014 0.000 0.777 39 S HN -0.544 7.758 8.310 0.021 0.020 0.508 40 G N 2.412 111.226 108.800 0.024 0.000 3.199 40 G HA2 0.050 nan 3.960 nan 0.000 0.184 40 G HA3 0.050 nan 3.960 nan 0.000 0.184 40 G C -2.000 172.915 174.900 0.025 0.000 1.974 40 G CA 0.138 45.252 45.100 0.024 0.000 0.885 40 G HN -0.013 8.112 8.290 0.028 0.182 0.575 41 S N -2.343 113.375 115.700 0.030 0.000 2.688 41 S HA 0.242 nan 4.470 nan 0.000 0.275 41 S C 0.064 174.685 174.600 0.034 0.000 1.175 41 S CA -0.869 57.347 58.200 0.028 0.000 0.818 41 S CB 2.464 65.680 63.200 0.025 0.000 1.157 41 S HN -0.723 7.689 8.310 0.035 -0.081 0.482 42 S N 1.269 116.987 115.700 0.030 0.000 2.400 42 S HA -0.379 nan 4.470 nan 0.000 0.234 42 S C 1.381 176.006 174.600 0.043 0.000 1.049 42 S CA 4.226 62.446 58.200 0.033 0.000 1.039 42 S CB -0.404 62.812 63.200 0.025 0.000 0.856 42 S HN 0.478 8.803 8.310 0.026 0.000 0.465 43 S N -0.571 115.156 115.700 0.045 0.000 2.371 43 S HA -0.174 nan 4.470 nan 0.000 0.224 43 S C 1.843 176.488 174.600 0.075 0.000 1.029 43 S CA 2.658 60.893 58.200 0.060 0.000 0.978 43 S CB -0.242 62.990 63.200 0.054 0.000 0.833 43 S HN -0.181 8.144 8.310 0.038 0.008 0.466 44 D N 3.058 123.496 120.400 0.063 0.000 2.263 44 D HA -0.149 nan 4.640 nan 0.000 0.208 44 D C 1.727 178.077 176.300 0.084 0.000 0.971 44 D CA 3.125 57.165 54.000 0.068 0.000 0.867 44 D CB -0.229 40.599 40.800 0.047 0.000 0.929 44 D HN -0.571 7.829 8.370 0.050 0.000 0.492 45 R N -3.351 117.195 120.500 0.077 0.000 2.312 45 R HA 0.114 nan 4.340 nan 0.000 0.205 45 R C 0.557 176.912 176.300 0.092 0.000 0.904 45 R CA 0.405 56.556 56.100 0.083 0.000 1.052 45 R CB 0.720 31.055 30.300 0.059 0.000 1.014 45 R HN 0.018 8.183 8.270 0.064 0.143 0.503 46 K N -0.565 119.888 120.400 0.089 0.000 2.593 46 K HA 0.209 nan 4.320 nan 0.000 0.208 46 K C 0.454 177.115 176.600 0.102 0.000 1.051 46 K CA -1.050 55.281 56.287 0.073 0.000 1.111 46 K CB -0.121 32.406 32.500 0.045 0.000 0.849 46 K HN -0.632 7.541 8.250 0.087 0.129 0.479 47 G N 1.124 110.033 108.800 0.181 0.000 2.442 47 G HA2 -0.244 nan 3.960 nan 0.000 0.219 47 G HA3 -0.244 nan 3.960 nan 0.000 0.219 47 G C 0.756 175.745 174.900 0.148 0.000 1.141 47 G CA 2.322 47.591 45.100 0.282 0.000 0.763 47 G HN 0.237 8.776 8.290 0.185 -0.139 0.554 48 L N 0.809 122.075 121.223 0.071 0.000 2.056 48 L HA -0.197 nan 4.340 nan 0.000 0.207 48 L C 1.222 178.015 176.870 -0.127 0.000 1.078 48 L CA 2.286 57.054 54.840 -0.120 0.000 0.749 48 L CB -0.634 41.331 42.059 -0.157 0.000 0.901 48 L HN -0.708 7.755 8.230 0.148 -0.144 0.433 49 D N -0.483 119.867 120.400 -0.085 0.000 2.126 49 D HA -0.385 nan 4.640 nan 0.000 0.190 49 D C 2.742 178.952 176.300 -0.150 0.000 1.001 49 D CA 3.674 57.614 54.000 -0.101 0.000 0.841 49 D CB -0.549 40.220 40.800 -0.052 0.000 0.949 49 D HN -0.073 8.275 8.370 -0.037 0.000 0.446 50 L N -1.475 119.650 121.223 -0.164 0.000 2.017 50 L HA -0.365 nan 4.340 nan 0.000 0.208 50 L C 2.239 178.785 176.870 -0.539 0.000 1.073 50 L CA 2.703 57.392 54.840 -0.252 0.000 0.745 50 L CB -0.007 41.975 42.059 -0.129 0.000 0.894 50 L HN -0.341 7.835 8.230 -0.089 0.000 0.432 51 L N -1.482 119.246 121.223 -0.826 0.000 2.043 51 L HA -0.460 nan 4.340 nan 0.000 0.212 51 L C 1.831 178.414 176.870 -0.477 0.000 1.075 51 L CA 2.961 57.243 54.840 -0.930 0.000 0.752 51 L CB -0.475 41.181 42.059 -0.671 0.000 0.891 51 L HN -0.450 7.359 8.230 -0.702 0.000 0.432 52 R N -2.319 118.038 120.500 -0.237 0.000 2.105 52 R HA -0.357 nan 4.340 nan 0.000 0.239 52 R C 2.127 178.323 176.300 -0.172 0.000 1.135 52 R CA 3.116 59.131 56.100 -0.141 0.000 0.967 52 R CB -0.348 29.842 30.300 -0.183 0.000 0.861 52 R HN 0.020 8.153 8.270 -0.228 0.000 0.442 53 M N -2.018 117.467 119.600 -0.191 0.000 2.229 53 M HA -0.167 nan 4.480 nan 0.000 0.264 53 M C 0.805 177.022 176.300 -0.139 0.000 1.063 53 M CA 2.068 57.284 55.300 -0.140 0.000 1.114 53 M CB -0.509 32.026 32.600 -0.109 0.000 1.387 53 M HN -0.548 7.529 8.290 -0.215 0.084 0.420 54 K N -3.198 117.061 120.400 -0.236 0.000 2.243 54 K HA 0.083 nan 4.320 nan 0.000 0.201 54 K C 0.714 177.204 176.600 -0.183 0.000 1.051 54 K CA 0.128 56.314 56.287 -0.168 0.000 0.970 54 K CB 0.126 32.535 32.500 -0.151 0.000 0.755 54 K HN -0.445 7.462 8.250 -0.349 0.134 0.465 55 V N -5.280 114.434 119.914 -0.334 0.000 3.133 55 V HA 0.233 nan 4.120 nan 0.000 0.305 55 V C -0.578 175.497 176.094 -0.032 0.000 1.084 55 V CA -1.894 60.260 62.300 -0.243 0.000 1.089 55 V CB 0.286 31.942 31.823 -0.279 0.000 1.073 55 V HN -0.681 7.303 8.190 -0.344 0.000 0.477 56 E N -0.033 120.195 120.200 0.047 0.000 2.392 56 E HA 0.314 nan 4.350 nan 0.000 0.269 56 E C -1.720 174.908 176.600 0.048 0.000 0.924 56 E CA -2.147 54.281 56.400 0.046 0.000 0.784 56 E CB 4.153 33.894 29.700 0.067 0.000 1.292 56 E HN 0.215 8.873 8.360 0.088 -0.245 0.447 57 E N 0.239 120.460 120.200 0.035 0.000 2.480 57 E HA -0.412 nan 4.350 nan 0.000 0.258 57 E C 0.478 177.102 176.600 0.040 0.000 0.984 57 E CA 1.097 57.517 56.400 0.034 0.000 0.930 57 E CB -0.629 29.085 29.700 0.024 0.000 0.936 57 E HN 0.150 8.525 8.360 0.027 0.000 0.466 58 G N 6.370 115.195 108.800 0.041 0.000 2.218 58 G HA2 -0.420 nan 3.960 nan 0.000 0.216 58 G HA3 -0.420 nan 3.960 nan 0.000 0.216 58 G C -0.303 174.628 174.900 0.050 0.000 0.994 58 G CA -0.280 44.843 45.100 0.039 0.000 0.637 58 G HN 0.804 9.011 8.290 0.040 0.107 0.505 59 D N 1.850 122.295 120.400 0.076 0.000 2.377 59 D HA 0.458 nan 4.640 nan 0.000 0.245 59 D C -1.526 174.822 176.300 0.080 0.000 1.196 59 D CA 0.022 54.093 54.000 0.118 0.000 0.962 59 D CB 1.355 42.298 40.800 0.239 0.000 1.127 59 D HN -0.549 7.794 8.370 0.073 0.070 0.471 60 V N -1.317 118.657 119.914 0.101 0.000 2.638 60 V HA 0.643 nan 4.120 nan 0.000 0.306 60 V C -1.142 174.981 176.094 0.049 0.000 1.052 60 V CA -0.839 61.478 62.300 0.027 0.000 0.885 60 V CB 2.809 34.634 31.823 0.003 0.000 0.999 60 V HN 0.052 8.342 8.190 0.166 0.000 0.424 61 I N 5.662 126.191 120.570 -0.067 0.000 2.336 61 I HA 0.552 nan 4.170 nan 0.000 0.292 61 I C -1.226 174.819 176.117 -0.119 0.000 0.991 61 I CA -0.973 60.281 61.300 -0.077 0.000 1.227 61 I CB 1.229 39.058 38.000 -0.284 0.000 1.366 61 I HN 0.579 8.709 8.210 -0.133 0.000 0.466 62 L N 6.541 127.737 121.223 -0.046 0.000 2.289 62 L HA 0.675 nan 4.340 nan 0.000 0.285 62 L C -1.468 175.373 176.870 -0.048 0.000 1.049 62 L CA -0.656 54.139 54.840 -0.076 0.000 0.804 62 L CB 0.762 42.801 42.059 -0.034 0.000 1.195 62 L HN 0.545 8.676 8.230 0.026 0.114 0.428 63 V N 0.700 120.557 119.914 -0.094 0.000 2.789 63 V HA 0.440 nan 4.120 nan 0.000 0.311 63 V C -0.630 175.499 176.094 0.058 0.000 1.073 63 V CA -1.424 60.877 62.300 0.001 0.000 0.921 63 V CB 2.778 34.619 31.823 0.030 0.000 1.009 63 V HN 0.387 8.471 8.190 -0.176 0.000 0.426 64 K N 4.751 125.194 120.400 0.071 0.000 1.984 64 K HA -0.298 nan 4.320 nan 0.000 0.209 64 K C -1.345 175.331 176.600 0.127 0.000 1.046 64 K CA 3.781 60.111 56.287 0.072 0.000 0.934 64 K CB 0.638 33.160 32.500 0.036 0.000 0.717 64 K HN 0.578 8.857 8.250 0.048 0.000 0.438 65 K N -6.639 113.850 120.400 0.149 0.000 2.444 65 K HA 0.358 nan 4.320 nan 0.000 0.252 65 K C 0.253 176.976 176.600 0.204 0.000 0.993 65 K CA -1.888 54.492 56.287 0.155 0.000 0.847 65 K CB 2.952 35.492 32.500 0.067 0.000 1.340 65 K HN -0.952 7.373 8.250 0.124 0.000 0.446 66 L N 0.877 122.116 121.223 0.027 0.000 2.187 66 L HA -0.366 nan 4.340 nan 0.000 0.213 66 L C 0.597 177.431 176.870 -0.059 0.000 1.100 66 L CA 2.788 57.470 54.840 -0.262 0.000 0.765 66 L CB -0.310 41.439 42.059 -0.516 0.000 0.904 66 L HN 0.247 8.697 8.230 -0.020 -0.231 0.437 67 D N -4.327 116.073 120.400 0.001 0.000 2.347 67 D HA -0.157 nan 4.640 nan 0.000 0.215 67 D C 1.407 177.753 176.300 0.078 0.000 0.976 67 D CA 2.055 56.071 54.000 0.026 0.000 0.884 67 D CB -0.675 40.131 40.800 0.011 0.000 0.915 67 D HN 0.118 8.458 8.370 -0.002 0.028 0.526 68 R N -2.340 118.230 120.500 0.117 0.000 2.276 68 R HA -0.046 nan 4.340 nan 0.000 0.203 68 R C 0.761 177.188 176.300 0.213 0.000 1.017 68 R CA 0.347 56.518 56.100 0.117 0.000 1.010 68 R CB -0.239 30.108 30.300 0.080 0.000 0.900 68 R HN 0.075 8.247 8.270 0.130 0.176 0.469 69 L N -3.324 118.077 121.223 0.296 0.000 2.068 69 L HA -0.076 nan 4.340 nan 0.000 0.204 69 L C -0.015 177.039 176.870 0.306 0.000 1.076 69 L CA 1.483 56.558 54.840 0.392 0.000 0.753 69 L CB 0.623 42.937 42.059 0.425 0.000 0.910 69 L HN -0.921 7.414 8.230 0.264 0.053 0.439 70 G N -6.275 102.645 108.800 0.200 0.000 2.600 70 G HA2 0.232 nan 3.960 nan 0.000 0.303 70 G HA3 0.232 nan 3.960 nan 0.000 0.303 70 G C -0.679 174.286 174.900 0.108 0.000 1.253 70 G CA -1.299 43.888 45.100 0.144 0.000 0.974 70 G HN -0.827 7.568 8.290 0.175 0.000 0.483 71 R N -0.609 119.943 120.500 0.086 0.000 2.081 71 R HA -0.202 nan 4.340 nan 0.000 0.235 71 R C -0.646 175.680 176.300 0.044 0.000 1.131 71 R CA 1.781 57.917 56.100 0.060 0.000 0.960 71 R CB -0.278 30.052 30.300 0.051 0.000 0.856 71 R HN 0.127 8.643 8.270 0.095 -0.189 0.436 72 D N -8.941 111.483 120.400 0.041 0.000 2.744 72 D HA 0.050 nan 4.640 nan 0.000 0.304 72 D C 0.175 176.491 176.300 0.025 0.000 1.179 72 D CA -1.008 53.009 54.000 0.027 0.000 1.024 72 D CB 1.484 42.296 40.800 0.020 0.000 1.453 72 D HN -0.819 7.554 8.370 0.049 0.025 0.529 73 T N -0.014 114.548 114.554 0.014 0.000 2.821 73 T HA -0.178 nan 4.350 nan 0.000 0.267 73 T C 1.288 175.997 174.700 0.014 0.000 1.046 73 T CA 5.423 67.528 62.100 0.009 0.000 1.139 73 T CB -0.342 68.525 68.868 -0.002 0.000 0.871 73 T HN 0.615 8.861 8.240 0.010 0.000 0.454 74 A N 0.937 123.765 122.820 0.013 0.000 1.902 74 A HA -0.329 nan 4.320 nan 0.000 0.217 74 A C 1.452 179.048 177.584 0.020 0.000 1.181 74 A CA 3.135 55.180 52.037 0.013 0.000 0.623 74 A CB -1.011 17.994 19.000 0.009 0.000 0.818 74 A HN 0.107 8.263 8.150 0.011 0.000 0.443 75 D N -0.772 119.644 120.400 0.026 0.000 2.092 75 D HA -0.285 nan 4.640 nan 0.000 0.193 75 D C 1.853 178.185 176.300 0.053 0.000 0.994 75 D CA 3.085 57.106 54.000 0.035 0.000 0.828 75 D CB -0.076 40.751 40.800 0.044 0.000 0.963 75 D HN -0.163 8.531 8.370 0.024 -0.309 0.450 76 M N -2.786 116.852 119.600 0.063 0.000 2.319 76 M HA -0.126 nan 4.480 nan 0.000 0.265 76 M C 2.239 178.592 176.300 0.089 0.000 1.068 76 M CA 3.630 58.986 55.300 0.093 0.000 1.118 76 M CB 0.037 32.691 32.600 0.090 0.000 1.395 76 M HN -0.228 8.092 8.290 0.050 0.000 0.435 77 I N 1.387 121.990 120.570 0.055 0.000 2.226 77 I HA -0.598 nan 4.170 nan 0.000 0.245 77 I C 1.916 178.061 176.117 0.046 0.000 1.100 77 I CA 4.010 65.340 61.300 0.050 0.000 1.374 77 I CB -0.809 37.208 38.000 0.028 0.000 1.057 77 I HN 0.231 8.465 8.210 0.040 0.000 0.413 78 Q N 0.206 120.023 119.800 0.029 0.000 2.002 78 Q HA -0.367 nan 4.340 nan 0.000 0.204 78 Q C 2.644 178.644 176.000 -0.001 0.000 0.988 78 Q CA 3.843 59.649 55.803 0.004 0.000 0.843 78 Q CB -0.030 28.703 28.738 -0.008 0.000 0.908 78 Q HN -0.437 7.850 8.270 0.028 0.000 0.420 79 L N -1.518 119.726 121.223 0.034 0.000 2.042 79 L HA -0.415 nan 4.340 nan 0.000 0.210 79 L C 2.135 179.117 176.870 0.187 0.000 1.076 79 L CA 3.125 58.010 54.840 0.074 0.000 0.749 79 L CB -0.407 41.753 42.059 0.168 0.000 0.893 79 L HN -0.230 8.028 8.230 0.048 0.000 0.432 80 I N -0.982 119.696 120.570 0.181 0.000 2.226 80 I HA -0.612 nan 4.170 nan 0.000 0.245 80 I C 2.107 178.301 176.117 0.128 0.000 1.100 80 I CA 4.302 65.717 61.300 0.192 0.000 1.374 80 I CB -0.348 37.753 38.000 0.168 0.000 1.057 80 I HN -0.232 8.071 8.210 0.155 0.000 0.413 81 K N -1.461 118.977 120.400 0.063 0.000 2.057 81 K HA -0.364 nan 4.320 nan 0.000 0.207 81 K C 2.550 179.141 176.600 -0.015 0.000 1.049 81 K CA 3.290 59.591 56.287 0.022 0.000 0.931 81 K CB -0.535 31.965 32.500 0.000 0.000 0.714 81 K HN 0.041 8.326 8.250 0.059 0.000 0.440 82 E N -0.057 120.095 120.200 -0.081 0.000 2.107 82 E HA -0.234 nan 4.350 nan 0.000 0.191 82 E C 2.332 178.800 176.600 -0.221 0.000 0.982 82 E CA 2.872 59.156 56.400 -0.193 0.000 0.809 82 E CB -0.557 28.954 29.700 -0.313 0.000 0.756 82 E HN -0.114 8.204 8.360 -0.070 0.000 0.459 83 F N -0.509 119.407 119.950 -0.058 0.000 2.293 83 F HA -0.258 nan 4.527 nan 0.000 0.300 83 F C 2.112 177.884 175.800 -0.045 0.000 1.086 83 F CA 3.487 61.446 58.000 -0.068 0.000 1.375 83 F CB -0.316 38.636 39.000 -0.080 0.000 1.045 83 F HN 0.060 8.303 8.300 -0.095 0.000 0.516 84 D N -0.306 120.172 120.400 0.130 0.000 2.194 84 D HA -0.165 nan 4.640 nan 0.000 0.204 84 D C 2.685 179.006 176.300 0.036 0.000 0.964 84 D CA 3.147 57.193 54.000 0.076 0.000 0.846 84 D CB 0.038 40.877 40.800 0.064 0.000 0.962 84 D HN -0.199 8.155 8.370 0.128 0.093 0.490 85 A N 0.731 123.555 122.820 0.006 0.000 1.883 85 A HA -0.216 nan 4.320 nan 0.000 0.217 85 A C 1.720 179.297 177.584 -0.012 0.000 1.186 85 A CA 2.740 54.767 52.037 -0.017 0.000 0.624 85 A CB -0.621 18.349 19.000 -0.050 0.000 0.822 85 A HN -0.076 7.893 8.150 -0.002 0.180 0.444 86 Q N -4.485 115.310 119.800 -0.008 0.000 2.515 86 Q HA -0.084 nan 4.340 nan 0.000 0.212 86 Q C 0.202 176.220 176.000 0.031 0.000 0.970 86 Q CA -0.300 55.506 55.803 0.005 0.000 0.941 86 Q CB 0.323 29.070 28.738 0.014 0.000 0.998 86 Q HN -0.485 7.701 8.270 -0.016 0.074 0.518 87 G N -2.181 106.641 108.800 0.038 0.000 2.176 87 G HA2 -0.367 nan 3.960 nan 0.000 0.252 87 G HA3 -0.367 nan 3.960 nan 0.000 0.252 87 G C -1.300 173.628 174.900 0.048 0.000 1.024 87 G CA 0.343 45.466 45.100 0.037 0.000 0.755 87 G HN -0.544 7.536 8.290 0.034 0.229 0.507 88 V N -0.341 119.616 119.914 0.072 0.000 2.409 88 V HA 0.413 nan 4.120 nan 0.000 0.291 88 V C -1.055 175.059 176.094 0.032 0.000 1.020 88 V CA -1.450 60.884 62.300 0.056 0.000 0.848 88 V CB 1.329 33.203 31.823 0.085 0.000 0.990 88 V HN -0.077 8.072 8.190 0.094 0.098 0.430 89 S N 6.883 122.580 115.700 -0.004 0.000 2.586 89 S HA 0.535 nan 4.470 nan 0.000 0.274 89 S C -0.985 173.553 174.600 -0.102 0.000 1.281 89 S CA -0.243 57.943 58.200 -0.024 0.000 1.035 89 S CB 1.564 64.757 63.200 -0.012 0.000 0.962 89 S HN -0.006 8.304 8.310 0.001 0.000 0.512 90 I N 1.957 122.445 120.570 -0.136 0.000 2.648 90 I HA 0.753 nan 4.170 nan 0.000 0.304 90 I C -2.066 173.843 176.117 -0.347 0.000 1.009 90 I CA -1.291 59.825 61.300 -0.306 0.000 1.114 90 I CB 2.336 40.085 38.000 -0.419 0.000 1.293 90 I HN 0.669 8.839 8.210 -0.067 0.000 0.449 91 R N 3.895 124.115 120.500 -0.467 0.000 2.518 91 R HA 0.482 nan 4.340 nan 0.000 0.296 91 R C -2.079 173.999 176.300 -0.370 0.000 1.080 91 R CA -1.480 54.442 56.100 -0.297 0.000 0.922 91 R CB 2.271 32.495 30.300 -0.127 0.000 1.184 91 R HN 0.420 8.403 8.270 -0.479 0.000 0.445 92 F N 6.698 126.660 119.950 0.019 0.000 2.390 92 F HA 0.410 nan 4.527 nan 0.000 0.361 92 F C 0.431 176.241 175.800 0.016 0.000 1.124 92 F CA -0.140 57.873 58.000 0.022 0.000 1.149 92 F CB -0.055 38.959 39.000 0.024 0.000 1.160 92 F HN 0.727 9.126 8.300 0.166 0.000 0.501 93 I N 5.266 125.910 120.570 0.124 0.000 2.076 93 I HA -0.658 nan 4.170 nan 0.000 0.237 93 I C 2.371 178.537 176.117 0.081 0.000 1.059 93 I CA 4.414 65.758 61.300 0.074 0.000 1.317 93 I CB -0.210 37.816 38.000 0.044 0.000 1.037 93 I HN 0.800 9.066 8.210 0.093 0.000 0.398 94 D N -0.489 119.961 120.400 0.084 0.000 2.123 94 D HA -0.229 nan 4.640 nan 0.000 0.196 94 D C 1.541 177.877 176.300 0.060 0.000 0.992 94 D CA 2.435 56.472 54.000 0.060 0.000 0.833 94 D CB -0.526 40.305 40.800 0.051 0.000 0.954 94 D HN 0.294 8.721 8.370 0.094 0.000 0.455 95 D N -3.854 116.596 120.400 0.083 0.000 2.349 95 D HA 0.037 nan 4.640 nan 0.000 0.224 95 D C 1.078 177.422 176.300 0.075 0.000 1.029 95 D CA 0.131 54.166 54.000 0.060 0.000 0.879 95 D CB 0.486 41.302 40.800 0.027 0.000 0.906 95 D HN -0.119 8.325 8.370 0.122 0.000 0.528 96 G N 0.573 109.430 108.800 0.095 0.000 2.321 96 G HA2 -0.363 nan 3.960 nan 0.000 0.287 96 G HA3 -0.363 nan 3.960 nan 0.000 0.287 96 G C -0.570 174.384 174.900 0.091 0.000 1.018 96 G CA 1.143 46.291 45.100 0.080 0.000 0.855 96 G HN -0.268 7.910 8.290 0.104 0.174 0.507 97 I N -6.866 113.791 120.570 0.146 0.000 2.603 97 I HA 0.659 nan 4.170 nan 0.000 0.300 97 I C -1.828 174.430 176.117 0.234 0.000 1.017 97 I CA -2.387 59.010 61.300 0.160 0.000 1.098 97 I CB 2.294 40.374 38.000 0.133 0.000 1.279 97 I HN -0.962 7.319 8.210 0.191 0.043 0.437 98 S N 3.488 119.282 115.700 0.157 0.000 2.739 98 S HA 0.712 nan 4.470 nan 0.000 0.306 98 S C 0.342 175.033 174.600 0.152 0.000 1.115 98 S CA -1.476 56.797 58.200 0.120 0.000 0.985 98 S CB 2.284 65.516 63.200 0.052 0.000 1.133 98 S HN -0.160 8.221 8.310 0.118 0.000 0.541 99 T N -4.269 110.350 114.554 0.108 0.000 3.215 99 T HA 0.308 nan 4.350 nan 0.000 0.271 99 T C -1.178 173.564 174.700 0.070 0.000 1.012 99 T CA -1.362 60.810 62.100 0.119 0.000 0.899 99 T CB 0.416 69.371 68.868 0.145 0.000 1.089 99 T HN 0.270 8.538 8.240 0.046 0.000 0.552 100 D N -0.774 119.657 120.400 0.051 0.000 2.252 100 D HA 0.068 nan 4.640 nan 0.000 0.245 100 D C 0.731 177.052 176.300 0.035 0.000 1.009 100 D CA -0.470 53.553 54.000 0.038 0.000 0.870 100 D CB 1.515 42.330 40.800 0.026 0.000 1.251 100 D HN -0.776 7.566 8.370 0.053 0.060 0.460 101 G N 1.622 110.440 108.800 0.030 0.000 2.566 101 G HA2 -0.483 nan 3.960 nan 0.000 0.280 101 G HA3 -0.483 nan 3.960 nan 0.000 0.280 101 G C 0.505 175.421 174.900 0.027 0.000 1.225 101 G CA 0.602 45.717 45.100 0.025 0.000 0.966 101 G HN 0.125 8.433 8.290 0.029 0.000 0.560 102 E N 1.422 121.636 120.200 0.024 0.000 2.072 102 E HA -0.238 nan 4.350 nan 0.000 0.191 102 E C 2.139 178.755 176.600 0.026 0.000 0.985 102 E CA 2.791 59.204 56.400 0.022 0.000 0.801 102 E CB -0.101 29.610 29.700 0.018 0.000 0.750 102 E HN 0.304 8.677 8.360 0.022 0.000 0.452 103 M N -0.510 119.108 119.600 0.030 0.000 2.202 103 M HA -0.216 nan 4.480 nan 0.000 0.262 103 M C 1.737 178.065 176.300 0.047 0.000 1.063 103 M CA 3.318 58.640 55.300 0.036 0.000 1.097 103 M CB -0.290 32.334 32.600 0.040 0.000 1.382 103 M HN 0.117 8.423 8.290 0.028 0.000 0.413 104 G N -2.366 106.464 108.800 0.050 0.000 2.430 104 G HA2 -0.309 nan 3.960 nan 0.000 0.216 104 G HA3 -0.309 nan 3.960 nan 0.000 0.216 104 G C 0.750 175.680 174.900 0.051 0.000 1.146 104 G CA 1.309 46.446 45.100 0.062 0.000 0.793 104 G HN -0.503 7.700 8.290 0.044 0.113 0.537 105 K N 3.005 123.428 120.400 0.038 0.000 2.026 105 K HA -0.367 nan 4.320 nan 0.000 0.208 105 K C 2.210 178.826 176.600 0.026 0.000 1.048 105 K CA 3.313 59.618 56.287 0.030 0.000 0.929 105 K CB -0.106 32.408 32.500 0.023 0.000 0.713 105 K HN -0.308 7.891 8.250 0.035 0.072 0.439 106 M N -0.540 119.075 119.600 0.025 0.000 2.108 106 M HA -0.428 nan 4.480 nan 0.000 0.261 106 M C 1.925 178.236 176.300 0.019 0.000 1.066 106 M CA 4.258 59.569 55.300 0.019 0.000 1.107 106 M CB 0.005 32.615 32.600 0.018 0.000 1.356 106 M HN -0.281 8.025 8.290 0.027 0.000 0.406 107 V N -0.792 119.139 119.914 0.029 0.000 2.332 107 V HA -0.394 nan 4.120 nan 0.000 0.248 107 V C 2.032 178.138 176.094 0.021 0.000 1.055 107 V CA 4.655 66.970 62.300 0.025 0.000 1.038 107 V CB -1.282 30.574 31.823 0.056 0.000 0.651 107 V HN -0.232 7.980 8.190 0.037 0.000 0.450 108 V N -1.475 118.458 119.914 0.032 0.000 2.488 108 V HA -0.390 nan 4.120 nan 0.000 0.246 108 V C 1.927 178.030 176.094 0.016 0.000 1.046 108 V CA 4.573 66.889 62.300 0.028 0.000 1.053 108 V CB -1.052 30.792 31.823 0.035 0.000 0.679 108 V HN -0.324 7.890 8.190 0.039 0.000 0.458 109 T N 3.196 117.759 114.554 0.014 0.000 2.652 109 T HA -0.390 nan 4.350 nan 0.000 0.267 109 T C 1.716 176.418 174.700 0.004 0.000 1.039 109 T CA 5.254 67.359 62.100 0.009 0.000 1.153 109 T CB -0.501 68.372 68.868 0.009 0.000 0.863 109 T HN -0.242 8.009 8.240 0.018 0.000 0.428 110 I N 1.116 121.687 120.570 0.001 0.000 2.179 110 I HA -0.499 nan 4.170 nan 0.000 0.242 110 I C 1.527 177.639 176.117 -0.009 0.000 1.088 110 I CA 4.538 65.835 61.300 -0.005 0.000 1.357 110 I CB -0.350 37.645 38.000 -0.009 0.000 1.051 110 I HN 0.181 8.393 8.210 0.004 0.000 0.409 111 L N -1.184 120.033 121.223 -0.009 0.000 2.141 111 L HA -0.426 nan 4.340 nan 0.000 0.209 111 L C 2.336 179.203 176.870 -0.005 0.000 1.094 111 L CA 3.312 58.145 54.840 -0.013 0.000 0.763 111 L CB -0.589 41.462 42.059 -0.012 0.000 0.908 111 L HN -0.176 8.050 8.230 -0.006 0.000 0.437 112 S N 0.117 115.818 115.700 0.001 0.000 2.368 112 S HA -0.304 nan 4.470 nan 0.000 0.224 112 S C 1.752 176.352 174.600 -0.000 0.000 1.029 112 S CA 3.818 62.019 58.200 0.002 0.000 0.988 112 S CB -0.804 62.398 63.200 0.004 0.000 0.838 112 S HN 0.123 8.418 8.310 0.002 0.016 0.462 113 A N 1.741 124.561 122.820 -0.001 0.000 1.892 113 A HA -0.297 nan 4.320 nan 0.000 0.218 113 A C 1.944 179.525 177.584 -0.004 0.000 1.188 113 A CA 3.218 55.253 52.037 -0.002 0.000 0.631 113 A CB -0.863 18.135 19.000 -0.003 0.000 0.822 113 A HN -0.282 7.868 8.150 -0.001 0.000 0.447 114 V N -1.538 118.372 119.914 -0.007 0.000 2.343 114 V HA -0.471 nan 4.120 nan 0.000 0.247 114 V C 2.139 178.229 176.094 -0.006 0.000 1.051 114 V CA 3.948 66.243 62.300 -0.008 0.000 1.036 114 V CB -1.443 30.372 31.823 -0.013 0.000 0.654 114 V HN 0.179 8.364 8.190 -0.008 0.000 0.451 115 A N -1.414 121.404 122.820 -0.004 0.000 1.930 115 A HA -0.311 nan 4.320 nan 0.000 0.217 115 A C 1.931 179.515 177.584 -0.001 0.000 1.175 115 A CA 3.277 55.313 52.037 -0.002 0.000 0.627 115 A CB -0.616 18.385 19.000 0.001 0.000 0.815 115 A HN -0.026 8.121 8.150 -0.004 0.000 0.443 116 Q N -0.431 119.369 119.800 -0.001 0.000 2.119 116 Q HA -0.288 nan 4.340 nan 0.000 0.201 116 Q C 2.094 178.093 176.000 -0.001 0.000 0.972 116 Q CA 2.464 58.266 55.803 -0.001 0.000 0.847 116 Q CB -0.449 28.289 28.738 -0.001 0.000 0.903 116 Q HN 0.123 8.392 8.270 -0.001 0.000 0.433 117 A N -0.206 122.613 122.820 -0.002 0.000 1.908 117 A HA -0.285 nan 4.320 nan 0.000 0.218 117 A C 2.607 180.190 177.584 -0.002 0.000 1.181 117 A CA 2.835 54.870 52.037 -0.002 0.000 0.627 117 A CB -0.987 18.011 19.000 -0.004 0.000 0.818 117 A HN 0.184 8.266 8.150 -0.003 0.067 0.445 118 E N -0.596 119.603 120.200 -0.002 0.000 2.118 118 E HA -0.354 nan 4.350 nan 0.000 0.195 118 E C 2.143 178.742 176.600 -0.000 0.000 0.992 118 E CA 2.525 58.924 56.400 -0.001 0.000 0.804 118 E CB -0.208 29.491 29.700 -0.001 0.000 0.741 118 E HN 0.115 8.268 8.360 -0.002 0.206 0.458 119 R N -2.280 118.220 120.500 -0.000 0.000 2.237 119 R HA -0.119 nan 4.340 nan 0.000 0.219 119 R C 0.504 176.804 176.300 -0.000 0.000 1.080 119 R CA 1.214 57.314 56.100 -0.000 0.000 0.995 119 R CB -0.190 30.110 30.300 -0.000 0.000 0.875 119 R HN -0.456 7.807 8.270 -0.000 0.007 0.462 120 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 120 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 120 Q HN 0.000 8.109 8.270 -0.001 0.160 0.481