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 1y07_1_A DATA FIRST_RESID 3 DATA SEQUENCE RELSFFLQXX XXXFFLGMDA PAGSSVACGS EVLRAVPVGT VDAAKEKHIP DATA SEQUENCE VVEVHGHEVK VKVGSVAHPM TPEHYIAWVC LKTRKGIQLK ELPVDGAPEV DATA SEQUENCE TFALTADDQV LEAYEFCNLH GVWSGK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.288 176.300 -0.019 0.000 0.893 3 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 3 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 4 E N 2.341 122.525 120.200 -0.027 0.000 2.316 4 E HA 0.294 4.646 4.350 0.002 0.000 0.275 4 E C -0.047 176.484 176.600 -0.115 0.000 1.029 4 E CA -0.250 56.125 56.400 -0.042 0.000 0.871 4 E CB 0.870 30.553 29.700 -0.028 0.000 1.022 4 E HN 0.284 nan 8.360 nan 0.000 0.418 5 L N 2.080 123.185 121.223 -0.197 0.000 2.325 5 L HA 0.350 4.691 4.340 0.002 0.000 0.279 5 L C 0.459 176.977 176.870 -0.587 0.000 1.054 5 L CA -0.511 54.068 54.840 -0.434 0.000 0.804 5 L CB 1.126 42.824 42.059 -0.602 0.000 1.200 5 L HN 0.501 nan 8.230 nan 0.000 0.436 6 S N 1.057 116.310 115.700 -0.745 0.000 2.595 6 S HA 0.783 5.254 4.470 0.002 0.000 0.281 6 S C -1.048 172.932 174.600 -1.034 0.000 1.117 6 S CA -0.795 56.964 58.200 -0.734 0.000 0.873 6 S CB 1.775 64.750 63.200 -0.375 0.000 1.108 6 S HN 0.296 nan 8.310 nan 0.000 0.477 7 F N 0.768 120.510 119.950 -0.347 0.000 2.507 7 F HA 0.610 5.138 4.527 0.002 0.000 0.328 7 F C -1.155 174.428 175.800 -0.360 0.000 1.136 7 F CA -0.851 57.044 58.000 -0.175 0.000 0.930 7 F CB 1.428 40.425 39.000 -0.006 0.000 1.166 7 F HN 0.489 nan 8.300 nan 0.000 0.436 8 F N 4.268 124.362 119.950 0.239 0.000 2.403 8 F HA 0.579 5.107 4.527 0.002 0.000 0.355 8 F C -0.564 175.403 175.800 0.279 0.000 1.119 8 F CA -0.815 57.301 58.000 0.193 0.000 1.007 8 F CB 1.248 40.307 39.000 0.099 0.000 1.194 8 F HN 0.182 nan 8.300 nan 0.000 0.443 9 L N 5.021 126.429 121.223 0.308 0.000 2.316 9 L HA 0.380 4.721 4.340 0.002 0.000 0.280 9 L C 0.104 177.113 176.870 0.232 0.000 1.006 9 L CA -0.886 54.095 54.840 0.235 0.000 0.836 9 L CB 1.210 43.248 42.059 -0.034 0.000 1.221 9 L HN 0.601 nan 8.230 nan 0.000 0.418 17 F N 1.990 122.120 119.950 0.301 0.000 2.508 17 F HA 0.743 5.272 4.527 0.003 0.000 0.325 17 F C -0.629 175.386 175.800 0.359 0.000 1.090 17 F CA -1.008 57.139 58.000 0.245 0.000 0.945 17 F CB 2.053 41.101 39.000 0.080 0.000 1.156 17 F HN 0.643 nan 8.300 nan 0.000 0.463 18 L N 1.873 123.333 121.223 0.395 0.000 2.313 18 L HA 0.800 5.141 4.340 0.002 0.000 0.283 18 L C -0.045 176.897 176.870 0.120 0.000 1.013 18 L CA -0.360 54.569 54.840 0.148 0.000 0.816 18 L CB 1.413 43.492 42.059 0.034 0.000 1.236 18 L HN 0.794 nan 8.230 nan 0.000 0.419 19 G N 4.518 113.369 108.800 0.086 0.000 2.388 19 G HA2 0.638 4.599 3.960 0.002 0.000 0.330 19 G HA3 0.638 4.599 3.960 0.002 0.000 0.330 19 G C -0.961 173.900 174.900 -0.063 0.000 1.142 19 G CA -0.590 44.562 45.100 0.088 0.000 0.908 19 G HN 0.509 nan 8.290 nan 0.000 0.473 20 M N 2.017 121.592 119.600 -0.041 0.000 2.085 20 M HA 0.264 4.745 4.480 0.002 0.000 0.309 20 M C -0.590 175.690 176.300 -0.034 0.000 0.947 20 M CA -0.438 54.827 55.300 -0.059 0.000 0.918 20 M CB 1.822 34.394 32.600 -0.048 0.000 1.504 20 M HN 0.506 nan 8.290 nan 0.000 0.420 21 D N 1.488 121.867 120.400 -0.036 0.000 2.708 21 D HA -0.153 4.489 4.640 0.002 0.000 0.236 21 D C -0.226 176.071 176.300 -0.006 0.000 1.146 21 D CA 0.997 54.986 54.000 -0.019 0.000 0.662 21 D CB -0.706 40.084 40.800 -0.016 0.000 1.059 21 D HN 0.726 nan 8.370 nan 0.000 0.428 22 A N 0.435 123.263 122.820 0.014 0.000 2.450 22 A HA 0.496 4.818 4.320 0.002 0.000 0.255 22 A C -1.667 175.942 177.584 0.042 0.000 1.096 22 A CA -0.895 51.169 52.037 0.044 0.000 0.778 22 A CB 0.361 19.452 19.000 0.151 0.000 1.031 22 A HN -0.021 nan 8.150 nan 0.000 0.494 23 P HA 0.292 nan 4.420 nan 0.000 0.266 23 P C 0.122 177.448 177.300 0.042 0.000 1.195 23 P CA 0.186 63.299 63.100 0.021 0.000 0.768 23 P CB 0.519 32.222 31.700 0.006 0.000 0.838 24 A N 2.546 125.383 122.820 0.028 0.000 2.561 24 A HA 0.385 4.706 4.320 0.002 0.000 0.234 24 A C 1.558 179.163 177.584 0.036 0.000 1.055 24 A CA 0.734 52.788 52.037 0.029 0.000 0.756 24 A CB -1.229 17.779 19.000 0.013 0.000 0.986 24 A HN 0.953 nan 8.150 nan 0.000 0.505 25 G N 1.446 110.275 108.800 0.049 0.000 2.179 25 G HA2 -0.220 3.742 3.960 0.002 0.000 0.260 25 G HA3 -0.220 3.742 3.960 0.002 0.000 0.260 25 G C 0.540 175.473 174.900 0.054 0.000 0.977 25 G CA 0.460 45.587 45.100 0.045 0.000 0.641 25 G HN 1.238 nan 8.290 nan 0.000 0.533 26 S N 0.284 116.035 115.700 0.085 0.000 2.568 26 S HA 0.545 5.017 4.470 0.002 0.000 0.282 26 S C 0.629 175.271 174.600 0.071 0.000 1.338 26 S CA 0.623 58.849 58.200 0.044 0.000 1.045 26 S CB 1.282 64.505 63.200 0.039 0.000 0.873 26 S HN 1.686 nan 8.310 nan 0.000 0.516 27 S N 0.845 116.507 115.700 -0.063 0.000 2.569 27 S HA 0.712 5.184 4.470 0.002 0.000 0.280 27 S C -1.127 173.311 174.600 -0.270 0.000 1.111 27 S CA -0.850 57.301 58.200 -0.081 0.000 0.887 27 S CB 1.356 64.539 63.200 -0.028 0.000 1.095 27 S HN 0.363 nan 8.310 nan 0.000 0.476 28 V N 1.725 121.443 119.914 -0.325 0.000 2.409 28 V HA 0.732 4.854 4.120 0.002 0.000 0.291 28 V C 0.377 176.284 176.094 -0.312 0.000 1.020 28 V CA -0.626 61.377 62.300 -0.495 0.000 0.848 28 V CB 1.122 32.377 31.823 -0.948 0.000 0.990 28 V HN 1.196 nan 8.190 nan 0.000 0.430 29 A N 3.915 126.593 122.820 -0.237 0.000 2.437 29 A HA 0.348 4.670 4.320 0.002 0.000 0.303 29 A C 0.234 177.749 177.584 -0.115 0.000 1.324 29 A CA -0.092 51.867 52.037 -0.131 0.000 0.983 29 A CB -0.180 18.768 19.000 -0.086 0.000 1.142 29 A HN 0.991 nan 8.150 nan 0.000 0.541 30 C N 4.611 123.876 119.300 -0.057 0.000 2.170 30 C HA 0.614 5.075 4.460 0.002 0.000 0.339 30 C C 1.379 176.420 174.990 0.086 0.000 1.056 30 C CA 0.729 59.794 59.018 0.079 0.000 1.535 30 C CB -2.019 25.840 27.740 0.200 0.000 1.785 30 C HN 1.896 nan 8.230 nan 0.000 0.440 31 G N 4.850 113.689 108.800 0.065 0.000 2.596 31 G HA2 -0.332 3.630 3.960 0.002 0.000 0.304 31 G HA3 -0.332 3.630 3.960 0.002 0.000 0.304 31 G C 1.083 175.998 174.900 0.026 0.000 1.189 31 G CA 0.907 46.033 45.100 0.043 0.000 0.986 31 G HN 1.748 nan 8.290 nan 0.000 0.548 32 S N 0.517 116.235 115.700 0.029 0.000 2.556 32 S HA 0.423 4.894 4.470 0.002 0.000 0.216 32 S C 0.559 175.175 174.600 0.026 0.000 0.970 32 S CA 1.040 59.254 58.200 0.022 0.000 0.912 32 S CB 0.465 63.678 63.200 0.022 0.000 0.790 32 S HN 0.685 nan 8.310 nan 0.000 0.504 33 E N 0.866 121.088 120.200 0.037 0.000 2.319 33 E HA 0.494 4.846 4.350 0.002 0.000 0.268 33 E C -1.259 175.353 176.600 0.019 0.000 1.050 33 E CA -0.581 55.844 56.400 0.043 0.000 0.878 33 E CB 1.696 31.440 29.700 0.074 0.000 1.066 33 E HN 0.110 nan 8.360 nan 0.000 0.406 34 V N 4.336 124.262 119.914 0.021 0.000 2.459 34 V HA 0.372 4.494 4.120 0.002 0.000 0.295 34 V C -0.383 175.732 176.094 0.034 0.000 1.029 34 V CA -0.640 61.661 62.300 0.001 0.000 0.874 34 V CB 1.271 33.093 31.823 -0.001 0.000 0.985 34 V HN 0.479 nan 8.190 nan 0.000 0.438 35 L N 5.469 126.708 121.223 0.028 0.000 2.362 35 L HA 0.685 5.026 4.340 0.002 0.000 0.275 35 L C -0.003 177.010 176.870 0.238 0.000 0.998 35 L CA -0.598 54.322 54.840 0.132 0.000 0.820 35 L CB 1.957 44.116 42.059 0.167 0.000 1.270 35 L HN 0.530 nan 8.230 nan 0.000 0.415 36 R N 1.107 121.746 120.500 0.232 0.000 2.902 36 R HA 0.757 5.098 4.340 0.002 0.000 0.258 36 R C -0.410 175.876 176.300 -0.024 0.000 1.071 36 R CA -0.978 55.271 56.100 0.248 0.000 1.024 36 R CB 1.939 32.307 30.300 0.112 0.000 1.184 36 R HN 0.728 nan 8.270 nan 0.000 0.492 37 A N 1.218 123.844 122.820 -0.324 0.000 2.511 37 A HA 0.198 4.520 4.320 0.002 0.000 0.242 37 A C 0.399 177.817 177.584 -0.278 0.000 1.069 37 A CA -0.385 51.216 52.037 -0.727 0.000 0.763 37 A CB 0.004 18.633 19.000 -0.618 0.000 1.001 37 A HN 0.514 nan 8.150 nan 0.000 0.498 38 V N 1.479 121.275 119.914 -0.196 0.000 2.583 38 V HA 0.522 4.644 4.120 0.002 0.000 0.287 38 V C -2.223 173.849 176.094 -0.037 0.000 1.051 38 V CA -2.022 60.249 62.300 -0.048 0.000 1.010 38 V CB 0.329 32.174 31.823 0.036 0.000 0.988 38 V HN 0.770 nan 8.190 nan 0.000 0.478 39 P HA 0.201 nan 4.420 nan 0.000 0.266 39 P C -0.532 176.715 177.300 -0.088 0.000 1.195 39 P CA -0.019 63.043 63.100 -0.064 0.000 0.768 39 P CB 0.707 32.360 31.700 -0.079 0.000 0.838 40 V N 2.406 122.273 119.914 -0.079 0.000 2.370 40 V HA 0.511 4.633 4.120 0.002 0.000 0.279 40 V C 1.279 177.212 176.094 -0.269 0.000 1.029 40 V CA 0.507 62.741 62.300 -0.110 0.000 0.870 40 V CB 0.344 32.217 31.823 0.083 0.000 0.984 40 V HN 0.984 nan 8.190 nan 0.000 0.451 41 G N 4.053 112.470 108.800 -0.639 0.000 2.147 41 G HA2 -0.222 3.739 3.960 0.002 0.000 0.244 41 G HA3 -0.222 3.739 3.960 0.002 0.000 0.244 41 G C 0.366 174.813 174.900 -0.756 0.000 1.005 41 G CA 0.351 44.890 45.100 -0.934 0.000 0.713 41 G HN 1.266 nan 8.290 nan 0.000 0.515 42 T N -2.817 111.375 114.554 -0.603 0.000 3.532 42 T HA 0.639 4.990 4.350 0.002 0.000 0.241 42 T C -0.220 174.327 174.700 -0.255 0.000 1.238 42 T CA -0.147 61.763 62.100 -0.318 0.000 1.405 42 T CB 1.224 69.979 68.868 -0.189 0.000 0.971 42 T HN 0.742 nan 8.240 nan 0.000 0.640 43 V N 1.278 121.016 119.914 -0.292 0.000 2.735 43 V HA 0.452 4.573 4.120 0.002 0.000 0.310 43 V C -0.439 175.700 176.094 0.075 0.000 1.061 43 V CA -0.956 61.322 62.300 -0.037 0.000 0.913 43 V CB 2.005 33.873 31.823 0.073 0.000 1.005 43 V HN 0.643 nan 8.190 nan 0.000 0.428 44 D N 3.625 124.052 120.400 0.045 0.000 2.441 44 D HA 0.515 5.156 4.640 0.002 0.000 0.243 44 D C -0.044 176.238 176.300 -0.030 0.000 1.257 44 D CA 0.574 54.592 54.000 0.030 0.000 1.027 44 D CB 0.210 41.015 40.800 0.008 0.000 1.084 44 D HN 0.861 nan 8.370 nan 0.000 0.514 45 A N 2.207 125.004 122.820 -0.038 0.000 2.609 45 A HA 0.765 5.087 4.320 0.002 0.000 0.291 45 A C -0.818 176.563 177.584 -0.338 0.000 1.096 45 A CA -0.499 51.327 52.037 -0.353 0.000 0.684 45 A CB 1.036 19.557 19.000 -0.798 0.000 1.282 45 A HN 0.524 nan 8.150 nan 0.000 0.412 46 A N 0.715 123.312 122.820 -0.372 0.000 2.484 46 A HA 0.384 4.706 4.320 0.002 0.000 0.268 46 A C 0.869 178.268 177.584 -0.309 0.000 1.114 46 A CA 0.154 52.061 52.037 -0.216 0.000 0.780 46 A CB -0.210 18.733 19.000 -0.096 0.000 1.061 46 A HN 0.774 nan 8.150 nan 0.000 0.505 47 K N 1.636 121.879 120.400 -0.262 0.000 2.147 47 K HA -0.160 4.162 4.320 0.002 0.000 0.205 47 K C 1.170 177.643 176.600 -0.212 0.000 1.049 47 K CA 1.900 58.010 56.287 -0.296 0.000 0.936 47 K CB 0.059 32.512 32.500 -0.078 0.000 0.722 47 K HN 0.800 nan 8.250 nan 0.000 0.446 48 E N 0.686 120.808 120.200 -0.129 0.000 2.268 48 E HA -0.103 4.249 4.350 0.002 0.000 0.195 48 E C 1.231 177.765 176.600 -0.110 0.000 0.995 48 E CA 1.044 57.388 56.400 -0.093 0.000 0.836 48 E CB 0.134 29.799 29.700 -0.058 0.000 0.763 48 E HN 0.175 nan 8.360 nan 0.000 0.491 49 K N -1.035 119.295 120.400 -0.117 0.000 2.354 49 K HA 0.117 4.439 4.320 0.002 0.000 0.194 49 K C 0.811 177.121 176.600 -0.483 0.000 1.038 49 K CA 0.348 56.540 56.287 -0.157 0.000 1.052 49 K CB 0.371 32.877 32.500 0.011 0.000 0.861 49 K HN 0.170 nan 8.250 nan 0.000 0.535 50 H N -0.449 118.283 119.070 -0.563 0.000 2.800 50 H HA 0.260 4.817 4.556 0.003 0.000 0.257 50 H C 0.111 175.099 175.328 -0.566 0.000 0.967 50 H CA -0.195 55.336 56.048 -0.860 0.000 1.192 50 H CB 0.767 29.435 29.762 -1.823 0.000 1.441 50 H HN -0.109 nan 8.280 nan 0.000 0.461 51 I N 4.621 125.016 120.570 -0.292 0.000 2.533 51 I HA 0.088 4.260 4.170 0.002 0.000 0.284 51 I C -2.143 173.934 176.117 -0.067 0.000 1.109 51 I CA -1.836 59.431 61.300 -0.056 0.000 1.412 51 I CB 0.940 38.941 38.000 0.001 0.000 1.396 51 I HN -0.025 nan 8.210 nan 0.000 0.543 52 P HA 0.122 nan 4.420 nan 0.000 0.275 52 P C -0.693 176.594 177.300 -0.022 0.000 1.227 52 P CA -0.132 62.950 63.100 -0.032 0.000 0.781 52 P CB 1.036 32.732 31.700 -0.006 0.000 0.906 53 V N 4.170 124.075 119.914 -0.015 0.000 2.435 53 V HA 0.279 4.400 4.120 0.002 0.000 0.290 53 V C 0.281 176.384 176.094 0.015 0.000 1.030 53 V CA -0.619 61.677 62.300 -0.005 0.000 0.881 53 V CB 1.981 33.799 31.823 -0.009 0.000 0.983 53 V HN 0.250 nan 8.190 nan 0.000 0.445 54 V N 4.836 124.757 119.914 0.013 0.000 2.448 54 V HA 0.524 4.645 4.120 0.002 0.000 0.295 54 V C -0.291 175.816 176.094 0.022 0.000 1.025 54 V CA -0.599 61.717 62.300 0.026 0.000 0.859 54 V CB 1.707 33.533 31.823 0.006 0.000 0.988 54 V HN 0.953 nan 8.190 nan 0.000 0.431 55 E N 3.129 123.355 120.200 0.044 0.000 2.234 55 E HA 0.633 4.984 4.350 0.002 0.000 0.266 55 E C -1.512 175.096 176.600 0.013 0.000 0.877 55 E CA -0.696 55.719 56.400 0.025 0.000 0.758 55 E CB 2.874 32.632 29.700 0.096 0.000 1.170 55 E HN 0.424 nan 8.360 nan 0.000 0.415 56 V N 2.843 122.692 119.914 -0.109 0.000 2.417 56 V HA 0.299 4.420 4.120 0.002 0.000 0.291 56 V C -0.959 174.938 176.094 -0.328 0.000 1.024 56 V CA -0.717 61.518 62.300 -0.108 0.000 0.861 56 V CB 1.059 32.837 31.823 -0.076 0.000 0.985 56 V HN 0.686 nan 8.190 nan 0.000 0.436 57 H N 3.177 122.245 119.070 -0.004 0.000 2.887 57 H HA 0.571 5.128 4.556 0.002 0.000 0.300 57 H C 0.777 176.063 175.328 -0.070 0.000 1.038 57 H CA 0.695 56.723 56.048 -0.032 0.000 1.352 57 H CB 1.350 31.088 29.762 -0.041 0.000 1.473 57 H HN 0.969 nan 8.280 nan 0.000 0.503 58 G N 2.202 111.010 108.800 0.012 0.000 2.646 58 G HA2 -0.444 3.517 3.960 0.002 0.000 0.324 58 G HA3 -0.444 3.517 3.960 0.002 0.000 0.324 58 G C 1.109 176.033 174.900 0.039 0.000 1.195 58 G CA 0.862 45.961 45.100 -0.001 0.000 0.976 58 G HN 0.863 nan 8.290 nan 0.000 0.546 59 H N 1.950 121.055 119.070 0.059 0.000 2.551 59 H HA 0.455 5.012 4.556 0.003 0.000 0.271 59 H C 0.442 175.816 175.328 0.077 0.000 0.984 59 H CA 0.669 56.751 56.048 0.057 0.000 1.164 59 H CB 0.312 30.104 29.762 0.050 0.000 1.437 59 H HN 0.591 nan 8.280 nan 0.000 0.550 60 E N 1.634 121.862 120.200 0.046 0.000 2.204 60 E HA 0.429 4.780 4.350 0.002 0.000 0.276 60 E C -1.000 175.685 176.600 0.140 0.000 0.974 60 E CA -1.001 55.480 56.400 0.134 0.000 0.815 60 E CB 3.196 32.915 29.700 0.031 0.000 1.119 60 E HN 0.025 nan 8.360 nan 0.000 0.393 61 V N 3.336 123.367 119.914 0.195 0.000 2.407 61 V HA 0.230 4.351 4.120 0.002 0.000 0.291 61 V C -0.228 176.013 176.094 0.244 0.000 1.018 61 V CA -0.781 61.635 62.300 0.193 0.000 0.842 61 V CB 1.417 33.350 31.823 0.182 0.000 0.996 61 V HN 0.522 nan 8.190 nan 0.000 0.426 62 K N 4.086 124.595 120.400 0.183 0.000 2.211 62 K HA 0.695 5.016 4.320 0.002 0.000 0.275 62 K C -1.217 175.477 176.600 0.156 0.000 1.024 62 K CA -0.419 55.962 56.287 0.156 0.000 0.887 62 K CB 1.625 34.196 32.500 0.117 0.000 1.084 62 K HN 0.490 nan 8.250 nan 0.000 0.463 63 V N 5.127 125.148 119.914 0.179 0.000 2.384 63 V HA 0.327 4.448 4.120 0.002 0.000 0.287 63 V C -0.473 175.673 176.094 0.086 0.000 1.020 63 V CA -0.835 61.556 62.300 0.151 0.000 0.850 63 V CB 1.411 33.377 31.823 0.239 0.000 0.987 63 V HN 0.752 nan 8.190 nan 0.000 0.436 64 K N 3.416 123.844 120.400 0.045 0.000 2.182 64 K HA 0.741 5.063 4.320 0.002 0.000 0.262 64 K C -1.270 175.316 176.600 -0.023 0.000 0.957 64 K CA -0.731 55.562 56.287 0.010 0.000 0.842 64 K CB 2.477 34.979 32.500 0.004 0.000 1.099 64 K HN 0.431 nan 8.250 nan 0.000 0.438 65 V N 2.502 122.384 119.914 -0.054 0.000 2.349 65 V HA 0.366 4.488 4.120 0.002 0.000 0.284 65 V C 0.419 176.435 176.094 -0.131 0.000 1.014 65 V CA -0.540 61.684 62.300 -0.128 0.000 0.826 65 V CB 1.064 32.773 31.823 -0.190 0.000 1.009 65 V HN 1.056 nan 8.190 nan 0.000 0.431 66 G N 2.084 110.802 108.800 -0.137 0.000 3.341 66 G HA2 0.290 4.252 3.960 0.002 0.000 0.177 66 G HA3 0.290 4.252 3.960 0.002 0.000 0.177 66 G C 1.160 176.015 174.900 -0.074 0.000 1.236 66 G CA 0.679 45.702 45.100 -0.128 0.000 0.888 66 G HN 0.528 nan 8.290 nan 0.000 0.644 67 S N -1.106 114.554 115.700 -0.067 0.000 2.370 67 S HA -0.085 4.386 4.470 0.002 0.000 0.226 67 S C 1.175 175.753 174.600 -0.038 0.000 1.033 67 S CA 1.689 59.863 58.200 -0.043 0.000 1.011 67 S CB -0.629 62.547 63.200 -0.040 0.000 0.852 67 S HN 1.112 nan 8.310 nan 0.000 0.457 68 V N -0.740 119.147 119.914 -0.045 0.000 2.581 68 V HA 0.894 5.016 4.120 0.002 0.000 0.303 68 V C -0.017 176.054 176.094 -0.038 0.000 1.041 68 V CA -1.041 61.238 62.300 -0.035 0.000 0.907 68 V CB 0.869 32.675 31.823 -0.029 0.000 0.994 68 V HN 0.350 nan 8.190 nan 0.000 0.442 69 A N 3.469 126.272 122.820 -0.029 0.000 2.524 69 A HA 0.232 4.553 4.320 0.002 0.000 0.250 69 A C 0.356 177.933 177.584 -0.012 0.000 1.078 69 A CA -0.070 51.952 52.037 -0.024 0.000 0.761 69 A CB -0.534 18.452 19.000 -0.024 0.000 1.012 69 A HN 1.137 nan 8.150 nan 0.000 0.500 70 H N 3.109 122.086 119.070 -0.155 0.000 2.707 70 H HA 0.199 4.756 4.556 0.002 0.000 0.359 70 H C -2.175 173.058 175.328 -0.159 0.000 1.113 70 H CA -1.348 54.578 56.048 -0.204 0.000 1.422 70 H CB 0.724 30.282 29.762 -0.340 0.000 1.443 70 H HN 0.382 nan 8.280 nan 0.000 0.591 71 P HA -0.045 nan 4.420 nan 0.000 0.266 71 P C -0.464 176.644 177.300 -0.321 0.000 1.193 71 P CA 0.476 63.330 63.100 -0.410 0.000 0.770 71 P CB 0.395 31.871 31.700 -0.374 0.000 0.836 72 M N 2.355 121.877 119.600 -0.129 0.000 1.960 72 M HA 0.231 4.712 4.480 0.002 0.000 0.271 72 M C -0.191 176.102 176.300 -0.011 0.000 0.862 72 M CA -0.198 55.080 55.300 -0.037 0.000 0.854 72 M CB 0.626 33.218 32.600 -0.014 0.000 1.575 72 M HN 0.343 nan 8.290 nan 0.000 0.375 73 T N -1.625 112.944 114.554 0.025 0.000 2.901 73 T HA 0.653 5.005 4.350 0.002 0.000 0.293 73 T C -2.466 172.297 174.700 0.104 0.000 1.084 73 T CA -1.617 60.510 62.100 0.044 0.000 1.008 73 T CB 2.453 71.348 68.868 0.045 0.000 1.170 73 T HN 0.068 nan 8.240 nan 0.000 0.509 74 P HA -0.107 nan 4.420 nan 0.000 0.219 74 P C 1.401 178.827 177.300 0.209 0.000 1.146 74 P CA 0.971 64.114 63.100 0.072 0.000 0.808 74 P CB 0.128 31.847 31.700 0.032 0.000 0.779 75 E N -1.361 118.949 120.200 0.182 0.000 2.318 75 E HA -0.097 4.254 4.350 0.002 0.000 0.193 75 E C 0.394 177.110 176.600 0.194 0.000 0.998 75 E CA 0.780 57.282 56.400 0.171 0.000 0.859 75 E CB -0.292 29.463 29.700 0.093 0.000 0.812 75 E HN 0.356 nan 8.360 nan 0.000 0.492 76 H N -0.707 118.409 119.070 0.076 0.000 3.277 76 H HA 0.275 4.833 4.556 0.003 0.000 0.329 76 H C -1.863 173.447 175.328 -0.030 0.000 1.034 76 H CA -0.766 55.221 56.048 -0.102 0.000 1.530 76 H CB 0.880 30.566 29.762 -0.126 0.000 1.837 76 H HN 0.071 nan 8.280 nan 0.000 0.493 77 Y N 2.953 123.083 120.300 -0.284 0.000 2.609 77 Y HA 0.435 4.987 4.550 0.003 0.000 0.336 77 Y C -1.729 174.084 175.900 -0.145 0.000 1.129 77 Y CA -1.564 56.420 58.100 -0.193 0.000 1.040 77 Y CB 0.743 39.148 38.460 -0.091 0.000 1.310 77 Y HN 0.193 nan 8.280 nan 0.000 0.460 78 I N 2.939 123.554 120.570 0.074 0.000 2.379 78 I HA 0.293 4.464 4.170 0.002 0.000 0.290 78 I C 1.117 177.333 176.117 0.166 0.000 1.063 78 I CA 0.051 61.320 61.300 -0.052 0.000 1.351 78 I CB 0.284 38.229 38.000 -0.093 0.000 1.410 78 I HN 1.044 nan 8.210 nan 0.000 0.505 79 A N 8.230 131.135 122.820 0.142 0.000 1.930 79 A HA 0.073 4.394 4.320 0.002 0.000 0.215 79 A C 0.574 178.357 177.584 0.332 0.000 1.176 79 A CA 0.732 52.978 52.037 0.349 0.000 0.632 79 A CB 0.214 19.501 19.000 0.478 0.000 0.819 79 A HN 0.811 nan 8.150 nan 0.000 0.445 80 W N -3.334 118.095 121.300 0.215 0.000 3.153 80 W HA 0.586 5.247 4.660 0.003 0.000 0.316 80 W C -2.141 174.448 176.519 0.116 0.000 1.255 80 W CA -0.958 56.467 57.345 0.133 0.000 1.192 80 W CB 0.711 30.209 29.460 0.062 0.000 1.400 80 W HN -0.131 nan 8.180 nan 0.000 0.568 81 V N 2.106 122.374 119.914 0.591 0.000 2.604 81 V HA 0.403 4.524 4.120 0.002 0.000 0.305 81 V C -0.276 176.188 176.094 0.616 0.000 1.043 81 V CA -0.455 62.186 62.300 0.569 0.000 0.888 81 V CB 1.592 33.694 31.823 0.465 0.000 0.995 81 V HN 0.728 nan 8.190 nan 0.000 0.429 82 C N 6.414 126.016 119.300 0.504 0.000 2.382 82 C HA 0.834 5.295 4.460 0.002 0.000 0.327 82 C C -0.627 174.454 174.990 0.151 0.000 1.250 82 C CA -0.534 58.641 59.018 0.261 0.000 1.707 82 C CB 0.543 28.434 27.740 0.252 0.000 2.272 82 C HN 0.838 nan 8.230 nan 0.000 0.506 83 L N 5.216 126.329 121.223 -0.184 0.000 2.341 83 L HA 0.564 4.905 4.340 0.002 0.000 0.278 83 L C -0.221 176.611 176.870 -0.063 0.000 1.005 83 L CA 0.050 54.733 54.840 -0.261 0.000 0.818 83 L CB 1.159 42.689 42.059 -0.882 0.000 1.259 83 L HN 0.756 nan 8.230 nan 0.000 0.418 84 K N 2.840 123.286 120.400 0.077 0.000 2.213 84 K HA 0.645 4.966 4.320 0.002 0.000 0.270 84 K C -0.635 175.976 176.600 0.017 0.000 1.002 84 K CA -0.322 56.017 56.287 0.086 0.000 0.868 84 K CB 0.941 33.568 32.500 0.212 0.000 1.093 84 K HN 0.801 nan 8.250 nan 0.000 0.454 85 T N 0.083 114.638 114.554 0.003 0.000 2.888 85 T HA 0.353 4.705 4.350 0.002 0.000 0.288 85 T C 1.029 175.735 174.700 0.010 0.000 1.063 85 T CA -0.902 61.198 62.100 -0.001 0.000 1.010 85 T CB 1.400 70.263 68.868 -0.009 0.000 1.214 85 T HN 0.634 nan 8.240 nan 0.000 0.533 86 R N 0.129 120.634 120.500 0.010 0.000 2.105 86 R HA -0.028 4.313 4.340 0.002 0.000 0.239 86 R C 1.668 177.974 176.300 0.009 0.000 1.135 86 R CA 1.173 57.280 56.100 0.011 0.000 0.967 86 R CB -0.098 30.208 30.300 0.010 0.000 0.861 86 R HN 0.447 nan 8.270 nan 0.000 0.442 87 K N -0.692 119.713 120.400 0.008 0.000 2.361 87 K HA 0.218 4.540 4.320 0.002 0.000 0.194 87 K C 0.810 177.413 176.600 0.006 0.000 1.032 87 K CA 0.517 56.808 56.287 0.008 0.000 1.048 87 K CB 1.538 34.044 32.500 0.009 0.000 0.842 87 K HN 0.283 nan 8.250 nan 0.000 0.526 88 G N 0.988 109.790 108.800 0.005 0.000 2.348 88 G HA2 0.390 4.351 3.960 0.002 0.000 0.296 88 G HA3 0.390 4.351 3.960 0.002 0.000 0.296 88 G C -1.671 173.227 174.900 -0.003 0.000 1.258 88 G CA -0.768 44.333 45.100 0.002 0.000 0.868 88 G HN 0.078 nan 8.290 nan 0.000 0.488 89 I N -2.773 117.794 120.570 -0.006 0.000 2.828 89 I HA 0.852 5.023 4.170 0.002 0.000 0.302 89 I C -0.925 175.185 176.117 -0.013 0.000 1.101 89 I CA -1.012 60.278 61.300 -0.017 0.000 1.031 89 I CB 2.414 40.400 38.000 -0.023 0.000 1.231 89 I HN 0.526 nan 8.210 nan 0.000 0.427 90 Q N 4.307 124.081 119.800 -0.043 0.000 2.421 90 Q HA 0.709 5.051 4.340 0.002 0.000 0.280 90 Q C -1.652 174.375 176.000 0.045 0.000 1.085 90 Q CA -0.917 54.898 55.803 0.021 0.000 0.807 90 Q CB 3.624 32.390 28.738 0.047 0.000 1.405 90 Q HN 0.737 nan 8.270 nan 0.000 0.419 91 L N 1.110 122.422 121.223 0.149 0.000 2.470 91 L HA 0.548 4.889 4.340 0.002 0.000 0.268 91 L C -1.821 175.174 176.870 0.210 0.000 0.964 91 L CA -0.356 54.550 54.840 0.109 0.000 0.839 91 L CB 1.792 43.692 42.059 -0.264 0.000 1.276 91 L HN 0.483 nan 8.230 nan 0.000 0.403 92 K N 4.033 124.610 120.400 0.296 0.000 2.426 92 K HA 0.429 4.750 4.320 0.002 0.000 0.254 92 K C -1.139 175.589 176.600 0.213 0.000 0.936 92 K CA -0.759 55.629 56.287 0.168 0.000 0.801 92 K CB 2.350 34.828 32.500 -0.038 0.000 1.139 92 K HN 0.545 nan 8.250 nan 0.000 0.424 93 E N 2.068 122.390 120.200 0.202 0.000 2.383 93 E HA 0.121 4.473 4.350 0.002 0.000 0.264 93 E C -0.671 176.025 176.600 0.159 0.000 1.050 93 E CA -0.489 56.064 56.400 0.256 0.000 0.896 93 E CB 0.690 30.537 29.700 0.244 0.000 0.982 93 E HN 0.119 nan 8.360 nan 0.000 0.424 94 L N 4.080 125.399 121.223 0.160 0.000 2.295 94 L HA 0.308 4.650 4.340 0.002 0.000 0.285 94 L C -2.185 174.715 176.870 0.050 0.000 1.035 94 L CA -1.895 52.995 54.840 0.084 0.000 0.806 94 L CB 0.657 42.767 42.059 0.084 0.000 1.214 94 L HN 0.327 nan 8.230 nan 0.000 0.426 95 P HA 0.008 nan 4.420 nan 0.000 0.267 95 P C 0.907 178.186 177.300 -0.035 0.000 1.205 95 P CA -0.100 62.993 63.100 -0.013 0.000 0.765 95 P CB 0.901 32.593 31.700 -0.013 0.000 0.828 96 V N 2.488 122.350 119.914 -0.087 0.000 2.594 96 V HA -0.165 3.957 4.120 0.002 0.000 0.253 96 V C 1.322 177.377 176.094 -0.064 0.000 1.069 96 V CA 2.385 64.610 62.300 -0.125 0.000 1.082 96 V CB -0.745 30.920 31.823 -0.264 0.000 0.680 96 V HN 0.658 nan 8.190 nan 0.000 0.469 97 D N -0.973 119.398 120.400 -0.049 0.000 2.325 97 D HA 0.189 4.830 4.640 0.002 0.000 0.225 97 D C 0.764 177.049 176.300 -0.023 0.000 1.096 97 D CA 0.640 54.621 54.000 -0.032 0.000 0.844 97 D CB 0.074 40.857 40.800 -0.029 0.000 0.925 97 D HN 0.427 nan 8.370 nan 0.000 0.513 98 G N -0.227 108.561 108.800 -0.021 0.000 2.702 98 G HA2 0.588 4.549 3.960 0.002 0.000 0.254 98 G HA3 0.588 4.549 3.960 0.002 0.000 0.254 98 G C -0.512 174.379 174.900 -0.014 0.000 1.380 98 G CA -0.379 44.711 45.100 -0.017 0.000 1.042 98 G HN 0.314 nan 8.290 nan 0.000 0.557 99 A N 0.004 122.815 122.820 -0.014 0.000 2.304 99 A HA 0.653 4.974 4.320 0.002 0.000 0.271 99 A C -1.951 175.628 177.584 -0.007 0.000 1.091 99 A CA -1.260 50.769 52.037 -0.013 0.000 0.812 99 A CB 0.624 19.615 19.000 -0.015 0.000 1.056 99 A HN 0.399 nan 8.150 nan 0.000 0.489 100 P HA 0.166 nan 4.420 nan 0.000 0.220 100 P C -0.973 176.323 177.300 -0.007 0.000 1.806 100 P CA 0.310 63.408 63.100 -0.004 0.000 0.976 100 P CB -0.684 31.015 31.700 -0.002 0.000 1.952 101 E N -0.790 119.410 120.200 -0.001 0.000 2.390 101 E HA 0.654 5.005 4.350 0.002 0.000 0.280 101 E C -1.919 174.675 176.600 -0.010 0.000 0.992 101 E CA -1.222 55.181 56.400 0.005 0.000 0.790 101 E CB 2.121 31.822 29.700 0.002 0.000 1.248 101 E HN -0.090 nan 8.360 nan 0.000 0.447 102 V N 0.684 120.588 119.914 -0.016 0.000 3.120 102 V HA 0.558 4.679 4.120 0.002 0.000 0.303 102 V C -1.489 174.515 176.094 -0.151 0.000 1.238 102 V CA -0.247 61.983 62.300 -0.116 0.000 1.008 102 V CB 2.711 34.426 31.823 -0.180 0.000 1.064 102 V HN 0.911 nan 8.190 nan 0.000 0.434 103 T N 5.149 119.558 114.554 -0.242 0.000 2.855 103 T HA 0.743 5.095 4.350 0.002 0.000 0.281 103 T C -1.106 173.380 174.700 -0.357 0.000 1.007 103 T CA 0.004 62.014 62.100 -0.150 0.000 1.009 103 T CB 1.076 69.923 68.868 -0.035 0.000 0.983 103 T HN 0.380 nan 8.240 nan 0.000 0.455 104 F N 0.987 120.984 119.950 0.079 0.000 2.538 104 F HA 0.742 5.270 4.527 0.002 0.000 0.325 104 F C 0.367 176.234 175.800 0.111 0.000 1.066 104 F CA -1.163 56.888 58.000 0.085 0.000 0.946 104 F CB 1.474 40.523 39.000 0.080 0.000 1.199 104 F HN 0.610 nan 8.300 nan 0.000 0.473 105 A N 2.354 125.355 122.820 0.302 0.000 2.330 105 A HA 0.849 5.170 4.320 0.002 0.000 0.327 105 A C -1.498 176.190 177.584 0.174 0.000 1.155 105 A CA -0.541 51.652 52.037 0.261 0.000 0.803 105 A CB 0.853 19.959 19.000 0.178 0.000 1.208 105 A HN 0.590 nan 8.150 nan 0.000 0.477 106 L N 1.295 122.611 121.223 0.156 0.000 2.334 106 L HA 0.589 4.930 4.340 0.002 0.000 0.273 106 L C 1.123 178.002 176.870 0.016 0.000 1.013 106 L CA -0.064 54.826 54.840 0.083 0.000 0.816 106 L CB 1.871 43.988 42.059 0.097 0.000 1.278 106 L HN 0.869 nan 8.230 nan 0.000 0.431 107 T N -1.394 113.162 114.554 0.002 0.000 2.813 107 T HA 0.372 4.724 4.350 0.002 0.000 0.297 107 T C 1.219 175.927 174.700 0.013 0.000 1.036 107 T CA -0.057 62.034 62.100 -0.015 0.000 1.044 107 T CB 0.818 69.680 68.868 -0.010 0.000 0.993 107 T HN 0.654 nan 8.240 nan 0.000 0.535 108 A N 1.067 123.894 122.820 0.011 0.000 2.067 108 A HA -0.049 4.273 4.320 0.002 0.000 0.219 108 A C 1.995 179.595 177.584 0.026 0.000 1.158 108 A CA 1.304 53.359 52.037 0.030 0.000 0.661 108 A CB -0.753 18.263 19.000 0.026 0.000 0.801 108 A HN 0.982 nan 8.150 nan 0.000 0.452 109 D N -0.906 119.505 120.400 0.018 0.000 2.349 109 D HA -0.025 4.616 4.640 0.002 0.000 0.224 109 D C -0.124 176.186 176.300 0.016 0.000 1.029 109 D CA 0.105 54.115 54.000 0.015 0.000 0.879 109 D CB -0.082 40.724 40.800 0.010 0.000 0.906 109 D HN 0.275 nan 8.370 nan 0.000 0.528 110 D N 0.381 120.794 120.400 0.021 0.000 2.385 110 D HA 0.362 5.003 4.640 0.002 0.000 0.254 110 D C -0.992 175.323 176.300 0.025 0.000 1.053 110 D CA -0.424 53.589 54.000 0.021 0.000 0.992 110 D CB 1.723 42.537 40.800 0.024 0.000 1.145 110 D HN 0.015 nan 8.370 nan 0.000 0.523 111 Q N 0.921 120.733 119.800 0.020 0.000 2.320 111 Q HA 0.394 4.736 4.340 0.002 0.000 0.272 111 Q C -1.607 174.399 176.000 0.010 0.000 1.023 111 Q CA -0.806 55.008 55.803 0.017 0.000 0.855 111 Q CB 2.082 30.827 28.738 0.012 0.000 1.367 111 Q HN 0.317 nan 8.270 nan 0.000 0.406 112 V N 5.275 125.193 119.914 0.007 0.000 2.872 112 V HA 0.066 4.187 4.120 0.002 0.000 0.307 112 V C 0.248 176.337 176.094 -0.007 0.000 1.072 112 V CA 0.798 63.094 62.300 -0.006 0.000 1.148 112 V CB 0.646 32.463 31.823 -0.009 0.000 0.954 112 V HN 0.924 nan 8.190 nan 0.000 0.490 113 L N 3.609 124.826 121.223 -0.009 0.000 2.614 113 L HA 0.544 4.885 4.340 0.002 0.000 0.185 113 L C 0.676 177.532 176.870 -0.024 0.000 1.098 113 L CA 0.218 55.056 54.840 -0.003 0.000 0.852 113 L CB 0.256 42.326 42.059 0.018 0.000 1.213 113 L HN 0.722 nan 8.230 nan 0.000 0.491 114 E N -0.681 119.495 120.200 -0.040 0.000 2.375 114 E HA 0.614 4.965 4.350 0.002 0.000 0.280 114 E C -1.837 174.643 176.600 -0.201 0.000 0.972 114 E CA -0.489 55.830 56.400 -0.136 0.000 0.782 114 E CB 2.421 32.030 29.700 -0.151 0.000 1.229 114 E HN 0.102 nan 8.360 nan 0.000 0.439 115 A N 2.270 124.902 122.820 -0.313 0.000 2.356 115 A HA 0.796 5.118 4.320 0.002 0.000 0.323 115 A C -1.807 175.495 177.584 -0.470 0.000 1.119 115 A CA -0.427 51.467 52.037 -0.238 0.000 0.790 115 A CB 0.701 19.661 19.000 -0.066 0.000 1.273 115 A HN 0.487 nan 8.150 nan 0.000 0.452 116 Y N -0.118 120.252 120.300 0.116 0.000 2.512 116 Y HA 0.563 5.114 4.550 0.002 0.000 0.348 116 Y C -0.046 175.913 175.900 0.100 0.000 0.990 116 Y CA -0.794 57.373 58.100 0.110 0.000 1.033 116 Y CB 2.203 40.728 38.460 0.108 0.000 1.259 116 Y HN 0.850 nan 8.280 nan 0.000 0.461 117 E N 1.306 121.571 120.200 0.108 0.000 2.340 117 E HA 0.593 4.945 4.350 0.002 0.000 0.273 117 E C -2.138 174.252 176.600 -0.350 0.000 0.891 117 E CA -0.883 55.453 56.400 -0.106 0.000 0.757 117 E CB 2.222 31.879 29.700 -0.072 0.000 1.231 117 E HN 0.366 nan 8.360 nan 0.000 0.439 118 F N 2.445 121.775 119.950 -1.034 0.000 2.426 118 F HA 0.484 5.012 4.527 0.002 0.000 0.348 118 F C -0.999 174.475 175.800 -0.544 0.000 1.124 118 F CA -1.704 55.740 58.000 -0.927 0.000 1.008 118 F CB 1.135 39.122 39.000 -1.689 0.000 1.139 118 F HN 0.852 nan 8.300 nan 0.000 0.452 119 C N 8.540 127.372 119.300 -0.781 0.000 2.369 119 C HA 0.248 4.710 4.460 0.002 0.000 0.358 119 C C 1.654 175.906 174.990 -1.231 0.000 1.274 119 C CA -0.389 58.176 59.018 -0.756 0.000 1.935 119 C CB -0.395 27.186 27.740 -0.265 0.000 2.431 119 C HN 0.955 nan 8.230 nan 0.000 0.545 120 N N 4.639 122.660 118.700 -1.131 0.000 2.272 120 N HA -0.165 4.577 4.740 0.002 0.000 0.185 120 N C 1.085 176.279 175.510 -0.526 0.000 1.014 120 N CA 1.743 54.246 53.050 -0.911 0.000 0.870 120 N CB -0.189 37.705 38.487 -0.987 0.000 0.975 120 N HN 0.849 nan 8.380 nan 0.000 0.433 121 L N -1.243 119.700 121.223 -0.468 0.000 2.425 121 L HA 0.151 4.492 4.340 0.002 0.000 0.215 121 L C 0.946 177.599 176.870 -0.363 0.000 1.065 121 L CA 0.408 54.990 54.840 -0.430 0.000 0.842 121 L CB -0.081 41.607 42.059 -0.619 0.000 1.033 121 L HN 0.174 nan 8.230 nan 0.000 0.474 122 H N -0.557 118.517 119.070 0.007 0.000 2.592 122 H HA 0.373 4.931 4.556 0.002 0.000 0.279 122 H C 1.016 176.473 175.328 0.214 0.000 1.089 122 H CA 0.145 56.260 56.048 0.111 0.000 1.150 122 H CB 0.691 30.503 29.762 0.084 0.000 1.575 122 H HN 0.318 nan 8.280 nan 0.000 0.547 123 G N 0.662 109.525 108.800 0.104 0.000 2.642 123 G HA2 -0.274 3.687 3.960 0.002 0.000 0.231 123 G HA3 -0.274 3.687 3.960 0.002 0.000 0.231 123 G C -0.616 174.410 174.900 0.210 0.000 1.338 123 G CA -0.369 44.829 45.100 0.163 0.000 0.883 123 G HN 0.160 nan 8.290 nan 0.000 0.570 124 V N 0.147 120.120 119.914 0.098 0.000 2.481 124 V HA 0.718 4.839 4.120 0.002 0.000 0.286 124 V C -0.295 175.681 176.094 -0.197 0.000 1.042 124 V CA 0.101 62.419 62.300 0.031 0.000 0.928 124 V CB 1.345 33.158 31.823 -0.017 0.000 0.986 124 V HN 0.662 nan 8.190 nan 0.000 0.462 125 W N 1.982 123.286 121.300 0.006 0.000 2.915 125 W HA 0.679 5.340 4.660 0.002 0.000 0.337 125 W C 0.047 176.576 176.519 0.016 0.000 1.102 125 W CA -0.461 56.896 57.345 0.021 0.000 1.224 125 W CB 2.005 31.466 29.460 0.002 0.000 1.416 125 W HN 0.598 nan 8.180 nan 0.000 0.503 126 S N 1.339 117.152 115.700 0.189 0.000 2.648 126 S HA 1.007 5.479 4.470 0.002 0.000 0.305 126 S C -0.383 174.200 174.600 -0.029 0.000 1.094 126 S CA -0.528 57.645 58.200 -0.044 0.000 0.983 126 S CB 2.190 65.297 63.200 -0.155 0.000 1.101 126 S HN 1.013 nan 8.310 nan 0.000 0.514 127 G N 0.497 109.214 108.800 -0.138 0.000 2.601 127 G HA2 0.555 4.516 3.960 0.002 0.000 0.291 127 G HA3 0.555 4.516 3.960 0.002 0.000 0.291 127 G C -1.859 172.979 174.900 -0.104 0.000 1.456 127 G CA -0.948 44.109 45.100 -0.072 0.000 0.804 127 G HN 0.730 nan 8.290 nan 0.000 0.499 128 K N 0.000 120.364 120.400 -0.060 0.000 2.780 128 K HA 0.000 4.321 4.320 0.002 0.000 0.191 128 K CA 0.000 56.255 56.287 -0.052 0.000 0.838 128 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543