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 3d73_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVAKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.511 177.584 -0.122 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 P HA 0.251 nan 4.420 nan 0.000 0.269 2 P C -0.088 176.987 177.300 -0.374 0.000 1.217 2 P CA -0.113 62.812 63.100 -0.291 0.000 0.783 2 P CB 0.497 31.970 31.700 -0.379 0.000 0.898 3 D N 0.056 120.365 120.400 -0.151 0.000 2.310 3 D HA -0.086 4.555 4.640 0.001 0.000 0.212 3 D C 1.598 177.863 176.300 -0.059 0.000 0.965 3 D CA 0.759 54.709 54.000 -0.084 0.000 0.879 3 D CB -0.164 40.636 40.800 -0.001 0.000 0.921 3 D HN 0.633 nan 8.370 nan 0.000 0.510 4 W N 0.960 122.217 121.300 -0.071 0.000 2.678 4 W HA 0.098 4.758 4.660 0.000 0.000 0.256 4 W C 0.016 176.450 176.519 -0.142 0.000 1.280 4 W CA -0.182 57.110 57.345 -0.089 0.000 1.345 4 W CB -0.686 28.721 29.460 -0.089 0.000 1.118 4 W HN -0.328 nan 8.180 nan 0.000 0.629 5 V N 4.747 124.220 119.914 -0.734 0.000 2.540 5 V HA -0.009 4.112 4.120 0.001 0.000 0.297 5 V C -1.644 174.309 176.094 -0.236 0.000 1.024 5 V CA -0.986 60.791 62.300 -0.873 0.000 1.105 5 V CB -0.215 30.832 31.823 -1.294 0.000 0.938 5 V HN -0.255 nan 8.190 nan 0.000 0.482 6 P HA 0.087 nan 4.420 nan 0.000 0.261 6 P C -1.982 175.370 177.300 0.088 0.000 1.183 6 P CA -0.847 62.264 63.100 0.017 0.000 0.761 6 P CB 0.113 31.830 31.700 0.029 0.000 0.785 7 P HA -0.219 nan 4.420 nan 0.000 0.217 7 P C 1.154 178.611 177.300 0.262 0.000 1.151 7 P CA 1.497 64.741 63.100 0.240 0.000 0.849 7 P CB 0.046 31.805 31.700 0.098 0.000 0.787 8 E N -0.853 119.431 120.200 0.139 0.000 2.160 8 E HA -0.136 4.214 4.350 0.001 0.000 0.195 8 E C 1.987 178.651 176.600 0.107 0.000 0.991 8 E CA 0.732 57.197 56.400 0.109 0.000 0.810 8 E CB -1.252 28.493 29.700 0.075 0.000 0.742 8 E HN 0.034 nan 8.360 nan 0.000 0.466 9 V N -0.178 119.763 119.914 0.046 0.000 2.626 9 V HA -0.215 3.906 4.120 0.001 0.000 0.252 9 V C 1.408 177.449 176.094 -0.088 0.000 1.067 9 V CA 1.366 63.648 62.300 -0.029 0.000 1.081 9 V CB -0.353 31.378 31.823 -0.153 0.000 0.686 9 V HN 0.238 nan 8.190 nan 0.000 0.468 10 F N 0.513 120.489 119.950 0.043 0.000 2.161 10 F HA -0.169 4.359 4.527 0.001 0.000 0.300 10 F C 2.323 178.156 175.800 0.054 0.000 1.089 10 F CA 2.018 60.043 58.000 0.040 0.000 1.282 10 F CB -0.417 38.586 39.000 0.005 0.000 1.010 10 F HN 0.268 nan 8.300 nan 0.000 0.485 11 D N -0.096 120.424 120.400 0.200 0.000 2.162 11 D HA -0.035 4.606 4.640 0.001 0.000 0.205 11 D C 2.499 178.856 176.300 0.096 0.000 0.964 11 D CA 0.749 54.826 54.000 0.128 0.000 0.847 11 D CB -0.423 40.436 40.800 0.098 0.000 0.988 11 D HN 0.231 nan 8.370 nan 0.000 0.480 12 L N 1.148 122.430 121.223 0.098 0.000 2.079 12 L HA -0.125 4.216 4.340 0.001 0.000 0.210 12 L C 2.445 179.377 176.870 0.103 0.000 1.081 12 L CA 1.008 55.894 54.840 0.076 0.000 0.752 12 L CB -0.470 41.658 42.059 0.114 0.000 0.896 12 L HN 0.037 nan 8.230 nan 0.000 0.433 13 V N -3.846 116.179 119.914 0.185 0.000 3.623 13 V HA 0.175 4.295 4.120 0.001 0.000 0.271 13 V C 2.350 178.527 176.094 0.139 0.000 1.248 13 V CA 0.876 63.307 62.300 0.219 0.000 1.156 13 V CB -0.404 31.533 31.823 0.190 0.000 0.870 13 V HN 0.241 nan 8.190 nan 0.000 0.453 14 A N 0.849 123.735 122.820 0.110 0.000 1.933 14 A HA -0.219 4.102 4.320 0.001 0.000 0.218 14 A C 2.258 179.893 177.584 0.085 0.000 1.175 14 A CA 2.035 54.133 52.037 0.102 0.000 0.628 14 A CB -0.505 18.549 19.000 0.090 0.000 0.814 14 A HN 0.710 nan 8.150 nan 0.000 0.444 15 E N -0.249 119.988 120.200 0.063 0.000 2.028 15 E HA -0.216 4.135 4.350 0.001 0.000 0.191 15 E C 1.209 177.846 176.600 0.062 0.000 0.988 15 E CA 1.381 57.809 56.400 0.047 0.000 0.799 15 E CB -0.155 29.556 29.700 0.017 0.000 0.755 15 E HN 0.567 nan 8.360 nan 0.000 0.447 16 D N 0.238 120.679 120.400 0.070 0.000 2.224 16 D HA -0.130 4.511 4.640 0.001 0.000 0.205 16 D C 1.838 178.218 176.300 0.134 0.000 0.965 16 D CA 0.625 54.676 54.000 0.084 0.000 0.852 16 D CB -0.056 40.791 40.800 0.078 0.000 0.947 16 D HN 0.193 nan 8.370 nan 0.000 0.494 17 K N 1.423 121.920 120.400 0.162 0.000 1.991 17 K HA -0.181 4.140 4.320 0.001 0.000 0.212 17 K C 2.107 178.848 176.600 0.235 0.000 1.049 17 K CA 1.588 58.028 56.287 0.254 0.000 0.932 17 K CB -0.080 32.548 32.500 0.212 0.000 0.717 17 K HN -0.036 nan 8.250 nan 0.000 0.441 18 A N 1.675 124.580 122.820 0.141 0.000 1.873 18 A HA -0.246 4.074 4.320 0.001 0.000 0.218 18 A C 2.254 179.899 177.584 0.100 0.000 1.193 18 A CA 2.012 54.108 52.037 0.098 0.000 0.629 18 A CB -0.799 18.241 19.000 0.067 0.000 0.826 18 A HN 0.528 nan 8.150 nan 0.000 0.447 19 R N -0.754 119.804 120.500 0.097 0.000 2.073 19 R HA -0.163 4.178 4.340 0.001 0.000 0.234 19 R C 2.202 178.566 176.300 0.108 0.000 1.134 19 R CA 2.081 58.227 56.100 0.077 0.000 0.952 19 R CB -0.759 29.577 30.300 0.060 0.000 0.850 19 R HN 0.565 nan 8.270 nan 0.000 0.433 20 c N 0.580 119.297 118.600 0.195 0.000 2.446 20 c HA -0.016 4.555 4.570 0.001 0.000 0.277 20 c C 2.709 177.069 174.090 0.451 0.000 1.275 20 c CA 0.686 57.216 56.329 0.335 0.000 1.727 20 c CB -0.754 41.948 42.510 0.321 0.000 2.010 20 c HN 0.580 nan 8.230 nan 0.000 0.486 21 M N 0.348 120.159 119.600 0.353 0.000 2.117 21 M HA -0.155 4.326 4.480 0.001 0.000 0.262 21 M C 2.516 178.855 176.300 0.065 0.000 1.065 21 M CA 1.792 57.146 55.300 0.089 0.000 1.114 21 M CB -0.643 31.921 32.600 -0.061 0.000 1.361 21 M HN 0.466 nan 8.290 nan 0.000 0.408 22 S N 0.262 115.995 115.700 0.056 0.000 2.368 22 S HA -0.166 4.304 4.470 0.001 0.000 0.224 22 S C 1.705 176.291 174.600 -0.023 0.000 1.029 22 S CA 1.472 59.681 58.200 0.015 0.000 0.988 22 S CB -0.135 63.073 63.200 0.014 0.000 0.838 22 S HN 0.450 nan 8.310 nan 0.000 0.462 23 E N -0.584 119.572 120.200 -0.073 0.000 2.110 23 E HA -0.128 4.222 4.350 0.001 0.000 0.193 23 E C 1.256 177.645 176.600 -0.350 0.000 0.988 23 E CA 1.200 57.444 56.400 -0.260 0.000 0.804 23 E CB -0.031 29.408 29.700 -0.434 0.000 0.745 23 E HN 0.632 nan 8.360 nan 0.000 0.458 24 H N -1.601 117.528 119.070 0.098 0.000 2.594 24 H HA 0.213 4.769 4.556 0.001 0.000 0.279 24 H C 0.976 176.334 175.328 0.051 0.000 1.042 24 H CA 0.659 56.761 56.048 0.090 0.000 1.177 24 H CB 1.099 30.952 29.762 0.152 0.000 1.524 24 H HN 0.275 nan 8.280 nan 0.000 0.537 25 G N 2.169 111.021 108.800 0.086 0.000 2.225 25 G HA2 -0.303 3.657 3.960 0.001 0.000 0.267 25 G HA3 -0.303 3.657 3.960 0.001 0.000 0.267 25 G C 0.265 175.179 174.900 0.023 0.000 1.024 25 G CA 0.713 45.839 45.100 0.043 0.000 0.784 25 G HN 0.355 nan 8.290 nan 0.000 0.507 26 T N 1.326 115.884 114.554 0.006 0.000 2.901 26 T HA 0.508 4.858 4.350 0.001 0.000 0.301 26 T C 0.926 175.560 174.700 -0.110 0.000 1.012 26 T CA 0.589 62.636 62.100 -0.087 0.000 1.135 26 T CB 1.360 70.054 68.868 -0.289 0.000 0.936 26 T HN 0.868 nan 8.240 nan 0.000 0.539 27 T N 0.516 115.014 114.554 -0.093 0.000 2.929 27 T HA 0.325 4.675 4.350 0.001 0.000 0.284 27 T C 1.151 175.794 174.700 -0.095 0.000 1.014 27 T CA -0.939 61.117 62.100 -0.074 0.000 1.051 27 T CB 1.642 70.487 68.868 -0.038 0.000 1.028 27 T HN 0.363 nan 8.240 nan 0.000 0.485 28 Q N 1.546 121.304 119.800 -0.069 0.000 2.181 28 Q HA -0.060 4.281 4.340 0.001 0.000 0.205 28 Q C 2.288 178.272 176.000 -0.027 0.000 0.980 28 Q CA 2.308 58.080 55.803 -0.051 0.000 0.862 28 Q CB -1.079 27.646 28.738 -0.021 0.000 0.905 28 Q HN 0.942 nan 8.270 nan 0.000 0.429 29 A N 0.055 122.864 122.820 -0.019 0.000 1.908 29 A HA -0.280 4.040 4.320 0.001 0.000 0.218 29 A C 2.031 179.617 177.584 0.003 0.000 1.181 29 A CA 1.759 53.794 52.037 -0.003 0.000 0.627 29 A CB -0.636 18.363 19.000 -0.002 0.000 0.818 29 A HN 0.577 nan 8.150 nan 0.000 0.445 30 Q N -0.581 119.214 119.800 -0.009 0.000 2.096 30 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 30 Q C 2.076 178.091 176.000 0.024 0.000 0.982 30 Q CA 1.701 57.508 55.803 0.006 0.000 0.850 30 Q CB -0.377 28.355 28.738 -0.010 0.000 0.901 30 Q HN 0.762 nan 8.270 nan 0.000 0.422 31 I N 1.034 121.601 120.570 -0.003 0.000 2.179 31 I HA -0.293 3.878 4.170 0.001 0.000 0.242 31 I C 1.640 177.795 176.117 0.064 0.000 1.088 31 I CA 1.130 62.452 61.300 0.037 0.000 1.357 31 I CB -0.327 37.674 38.000 0.002 0.000 1.051 31 I HN 0.170 nan 8.210 nan 0.000 0.409 32 D N 0.613 121.040 120.400 0.045 0.000 2.117 32 D HA -0.216 4.424 4.640 0.001 0.000 0.197 32 D C 1.752 178.086 176.300 0.056 0.000 0.987 32 D CA 1.320 55.351 54.000 0.051 0.000 0.829 32 D CB -0.574 40.247 40.800 0.035 0.000 0.961 32 D HN 0.253 nan 8.370 nan 0.000 0.460 33 D N 0.107 120.537 120.400 0.050 0.000 2.191 33 D HA -0.146 4.495 4.640 0.001 0.000 0.195 33 D C 2.013 178.358 176.300 0.075 0.000 1.003 33 D CA 0.525 54.559 54.000 0.055 0.000 0.867 33 D CB 0.023 40.852 40.800 0.049 0.000 0.926 33 D HN 0.002 nan 8.370 nan 0.000 0.450 34 V N 0.349 120.319 119.914 0.095 0.000 2.358 34 V HA -0.224 3.897 4.120 0.001 0.000 0.246 34 V C 2.477 178.645 176.094 0.123 0.000 1.047 34 V CA 1.711 64.085 62.300 0.124 0.000 1.035 34 V CB -0.794 31.127 31.823 0.163 0.000 0.658 34 V HN 0.284 nan 8.190 nan 0.000 0.452 35 A N -0.107 122.779 122.820 0.110 0.000 1.940 35 A HA -0.255 4.066 4.320 0.001 0.000 0.219 35 A C 2.176 179.813 177.584 0.088 0.000 1.176 35 A CA 1.909 54.009 52.037 0.104 0.000 0.631 35 A CB -0.475 18.575 19.000 0.084 0.000 0.814 35 A HN 0.561 nan 8.150 nan 0.000 0.446 36 K N -1.359 119.085 120.400 0.073 0.000 2.519 36 K HA 0.105 4.425 4.320 0.001 0.000 0.196 36 K C 1.070 177.709 176.600 0.064 0.000 1.041 36 K CA 0.525 56.849 56.287 0.061 0.000 0.954 36 K CB -0.260 32.270 32.500 0.050 0.000 0.774 36 K HN 0.759 nan 8.250 nan 0.000 0.480 37 G N 1.358 110.204 108.800 0.077 0.000 2.141 37 G HA2 -0.265 3.696 3.960 0.001 0.000 0.231 37 G HA3 -0.265 3.696 3.960 0.001 0.000 0.231 37 G C -0.139 174.800 174.900 0.065 0.000 0.984 37 G CA 0.011 45.154 45.100 0.071 0.000 0.660 37 G HN 0.473 nan 8.290 nan 0.000 0.525 38 N N 0.085 118.828 118.700 0.071 0.000 2.453 38 N HA 0.350 5.091 4.740 0.001 0.000 0.270 38 N C 0.188 175.750 175.510 0.087 0.000 1.195 38 N CA -0.634 52.457 53.050 0.069 0.000 0.902 38 N CB 0.769 39.290 38.487 0.056 0.000 1.186 38 N HN 0.323 nan 8.380 nan 0.000 0.510 39 L N 2.325 123.610 121.223 0.104 0.000 2.477 39 L HA 0.133 4.474 4.340 0.001 0.000 0.272 39 L C 0.056 177.050 176.870 0.206 0.000 1.157 39 L CA -0.078 54.850 54.840 0.147 0.000 0.889 39 L CB 0.268 42.400 42.059 0.122 0.000 1.158 39 L HN -0.006 nan 8.230 nan 0.000 0.473 40 V N 2.523 122.542 119.914 0.176 0.000 2.994 40 V HA 0.584 4.705 4.120 0.001 0.000 0.318 40 V C 0.140 176.213 176.094 -0.034 0.000 1.085 40 V CA -1.043 61.319 62.300 0.104 0.000 0.998 40 V CB 1.692 33.529 31.823 0.023 0.000 1.063 40 V HN 0.822 nan 8.190 nan 0.000 0.447 41 N N 2.394 120.859 118.700 -0.392 0.000 2.968 41 N HA 0.232 4.972 4.740 0.001 0.000 0.271 41 N C -0.557 174.769 175.510 -0.306 0.000 1.174 41 N CA 0.039 52.652 53.050 -0.729 0.000 1.096 41 N CB -0.458 37.361 38.487 -1.112 0.000 1.403 41 N HN 0.837 nan 8.380 nan 0.000 0.522 42 E N 1.726 121.834 120.200 -0.152 0.000 2.246 42 E HA 0.243 4.593 4.350 0.001 0.000 0.266 42 E C -1.940 174.641 176.600 -0.033 0.000 0.880 42 E CA -1.720 54.635 56.400 -0.075 0.000 0.762 42 E CB 2.248 31.928 29.700 -0.035 0.000 1.180 42 E HN 0.214 nan 8.360 nan 0.000 0.416 43 P HA -0.183 nan 4.420 nan 0.000 0.219 43 P C 1.388 178.704 177.300 0.027 0.000 1.146 43 P CA 1.226 64.321 63.100 -0.009 0.000 0.808 43 P CB 0.212 31.910 31.700 -0.003 0.000 0.779 44 S N -1.575 114.156 115.700 0.051 0.000 2.419 44 S HA -0.138 4.333 4.470 0.001 0.000 0.233 44 S C 1.821 176.483 174.600 0.104 0.000 1.016 44 S CA 1.005 59.260 58.200 0.092 0.000 0.974 44 S CB -1.116 62.119 63.200 0.060 0.000 0.786 44 S HN 0.055 nan 8.310 nan 0.000 0.492 45 I N 2.221 122.845 120.570 0.091 0.000 3.039 45 I HA 0.039 4.210 4.170 0.001 0.000 0.270 45 I C 2.419 178.645 176.117 0.181 0.000 1.150 45 I CA 1.353 62.743 61.300 0.150 0.000 1.448 45 I CB -0.431 37.640 38.000 0.118 0.000 1.197 45 I HN 0.456 nan 8.210 nan 0.000 0.450 46 T N -1.801 112.820 114.554 0.111 0.000 2.821 46 T HA -0.173 4.178 4.350 0.001 0.000 0.267 46 T C 1.997 176.732 174.700 0.058 0.000 1.046 46 T CA 1.633 63.801 62.100 0.113 0.000 1.139 46 T CB -1.497 67.424 68.868 0.088 0.000 0.871 46 T HN 0.386 nan 8.240 nan 0.000 0.454 47 c N 0.259 118.828 118.600 -0.051 0.000 2.446 47 c HA 0.171 4.742 4.570 0.001 0.000 0.279 47 c C 2.325 176.207 174.090 -0.347 0.000 1.366 47 c CA -0.191 55.978 56.329 -0.267 0.000 1.763 47 c CB -1.733 40.455 42.510 -0.536 0.000 1.929 47 c HN 0.634 nan 8.230 nan 0.000 0.509 48 Y N 1.863 122.030 120.300 -0.221 0.000 2.145 48 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 48 Y C 2.388 178.303 175.900 0.024 0.000 1.145 48 Y CA 1.687 59.776 58.100 -0.019 0.000 1.148 48 Y CB -0.555 37.940 38.460 0.059 0.000 0.981 48 Y HN 0.246 nan 8.280 nan 0.000 0.507 49 M N -1.504 118.064 119.600 -0.054 0.000 2.117 49 M HA -0.234 4.247 4.480 0.001 0.000 0.262 49 M C 2.117 178.365 176.300 -0.086 0.000 1.065 49 M CA 2.128 57.366 55.300 -0.104 0.000 1.114 49 M CB -0.823 31.869 32.600 0.153 0.000 1.361 49 M HN 0.437 nan 8.290 nan 0.000 0.408 50 Y N 0.336 120.585 120.300 -0.085 0.000 2.114 50 Y HA -0.368 4.183 4.550 0.001 0.000 0.282 50 Y C 2.713 178.566 175.900 -0.079 0.000 1.165 50 Y CA 2.014 60.076 58.100 -0.062 0.000 1.148 50 Y CB -0.698 37.728 38.460 -0.058 0.000 0.972 50 Y HN 0.364 nan 8.280 nan 0.000 0.504 51 c N 0.306 118.868 118.600 -0.062 0.000 2.429 51 c HA -0.160 4.410 4.570 0.001 0.000 0.277 51 c C 2.713 176.693 174.090 -0.183 0.000 1.262 51 c CA 1.314 57.623 56.329 -0.034 0.000 1.733 51 c CB -1.589 41.048 42.510 0.211 0.000 2.010 51 c HN 0.706 nan 8.230 nan 0.000 0.483 52 L N 0.082 121.112 121.223 -0.323 0.000 2.056 52 L HA -0.106 4.234 4.340 0.001 0.000 0.207 52 L C 2.604 179.350 176.870 -0.207 0.000 1.078 52 L CA 1.366 56.031 54.840 -0.292 0.000 0.749 52 L CB -0.552 41.201 42.059 -0.510 0.000 0.901 52 L HN 0.413 nan 8.230 nan 0.000 0.433 53 L N -0.526 120.519 121.223 -0.297 0.000 2.012 53 L HA -0.236 4.104 4.340 0.001 0.000 0.210 53 L C 2.766 179.523 176.870 -0.189 0.000 1.073 53 L CA 1.271 55.959 54.840 -0.253 0.000 0.748 53 L CB -0.579 41.334 42.059 -0.245 0.000 0.891 53 L HN 0.306 nan 8.230 nan 0.000 0.431 54 E N 0.612 120.607 120.200 -0.343 0.000 2.110 54 E HA -0.232 4.118 4.350 0.001 0.000 0.193 54 E C 2.167 178.716 176.600 -0.085 0.000 0.988 54 E CA 1.364 57.598 56.400 -0.277 0.000 0.804 54 E CB 0.038 29.477 29.700 -0.435 0.000 0.745 54 E HN 0.424 nan 8.360 nan 0.000 0.458 55 A N 0.103 122.905 122.820 -0.029 0.000 1.948 55 A HA -0.161 4.159 4.320 0.001 0.000 0.220 55 A C 1.868 179.468 177.584 0.027 0.000 1.177 55 A CA 1.231 53.283 52.037 0.026 0.000 0.636 55 A CB -0.870 18.178 19.000 0.079 0.000 0.815 55 A HN 0.316 nan 8.150 nan 0.000 0.449 56 F N -0.122 119.758 119.950 -0.116 0.000 2.692 56 F HA 0.149 4.677 4.527 0.002 0.000 0.303 56 F C 1.095 176.849 175.800 -0.077 0.000 1.114 56 F CA 0.525 58.471 58.000 -0.090 0.000 1.361 56 F CB 0.110 39.049 39.000 -0.102 0.000 1.063 56 F HN 0.120 nan 8.300 nan 0.000 0.550 57 S N 0.430 116.161 115.700 0.051 0.000 3.587 57 S HA -0.211 4.260 4.470 0.001 0.000 0.337 57 S C 1.069 175.680 174.600 0.018 0.000 1.119 57 S CA 0.360 58.568 58.200 0.013 0.000 0.976 57 S CB -1.795 61.406 63.200 0.002 0.000 0.922 57 S HN 0.445 nan 8.310 nan 0.000 0.503 58 L N -0.235 120.994 121.223 0.009 0.000 2.529 58 L HA 0.210 4.551 4.340 0.001 0.000 0.223 58 L C 0.840 177.698 176.870 -0.020 0.000 1.113 58 L CA 0.510 55.348 54.840 -0.004 0.000 0.861 58 L CB 0.294 42.337 42.059 -0.026 0.000 1.012 58 L HN 0.467 nan 8.230 nan 0.000 0.461 59 V N -3.986 115.894 119.914 -0.058 0.000 3.007 59 V HA 0.546 4.667 4.120 0.001 0.000 0.311 59 V C -0.972 175.122 176.094 -0.000 0.000 1.120 59 V CA -1.111 61.171 62.300 -0.029 0.000 0.980 59 V CB 2.020 33.797 31.823 -0.078 0.000 1.033 59 V HN 0.074 nan 8.190 nan 0.000 0.429 60 D N 0.548 120.993 120.400 0.074 0.000 2.539 60 D HA 0.288 4.928 4.640 0.001 0.000 0.276 60 D C 0.481 176.898 176.300 0.195 0.000 1.206 60 D CA -0.358 53.700 54.000 0.097 0.000 1.081 60 D CB 0.438 41.281 40.800 0.072 0.000 1.142 60 D HN 0.452 nan 8.370 nan 0.000 0.595 61 D N -0.960 119.531 120.400 0.153 0.000 2.350 61 D HA -0.081 4.559 4.640 0.001 0.000 0.216 61 D C 0.483 176.848 176.300 0.108 0.000 0.968 61 D CA 0.853 54.948 54.000 0.158 0.000 0.894 61 D CB 0.096 40.950 40.800 0.090 0.000 0.909 61 D HN 0.534 nan 8.370 nan 0.000 0.520 62 E N -0.565 119.697 120.200 0.103 0.000 2.558 62 E HA 0.394 4.745 4.350 0.001 0.000 0.205 62 E C 0.465 177.118 176.600 0.089 0.000 1.006 62 E CA -0.011 56.424 56.400 0.057 0.000 0.961 62 E CB 0.789 30.512 29.700 0.040 0.000 1.044 62 E HN 0.069 nan 8.360 nan 0.000 0.465 63 A N 1.376 124.324 122.820 0.213 0.000 2.872 63 A HA -0.264 4.056 4.320 0.001 0.000 0.273 63 A C -0.355 177.315 177.584 0.144 0.000 1.442 63 A CA 0.726 52.929 52.037 0.277 0.000 0.801 63 A CB -2.556 16.571 19.000 0.210 0.000 1.031 63 A HN 0.471 nan 8.150 nan 0.000 0.582 64 N N -0.672 118.092 118.700 0.106 0.000 2.497 64 N HA 0.429 5.169 4.740 0.001 0.000 0.271 64 N C -0.101 175.449 175.510 0.066 0.000 1.142 64 N CA -0.177 52.915 53.050 0.070 0.000 0.965 64 N CB 1.288 39.806 38.487 0.052 0.000 1.077 64 N HN 0.209 nan 8.380 nan 0.000 0.462 65 V N 1.786 121.734 119.914 0.057 0.000 2.546 65 V HA 0.033 4.154 4.120 0.001 0.000 0.284 65 V C 0.224 176.341 176.094 0.038 0.000 1.050 65 V CA -0.409 61.922 62.300 0.052 0.000 0.981 65 V CB 1.399 33.261 31.823 0.065 0.000 0.990 65 V HN 0.663 nan 8.190 nan 0.000 0.474 66 D N 3.481 123.899 120.400 0.031 0.000 2.435 66 D HA 0.049 4.690 4.640 0.001 0.000 0.230 66 D C 1.041 177.357 176.300 0.027 0.000 1.215 66 D CA 0.143 54.158 54.000 0.026 0.000 0.947 66 D CB 0.884 41.698 40.800 0.022 0.000 1.048 66 D HN 0.755 nan 8.370 nan 0.000 0.512 67 E N 2.614 122.831 120.200 0.027 0.000 2.106 67 E HA -0.180 4.171 4.350 0.001 0.000 0.192 67 E C 0.625 177.238 176.600 0.021 0.000 0.984 67 E CA 0.897 57.314 56.400 0.028 0.000 0.806 67 E CB 0.386 30.101 29.700 0.025 0.000 0.750 67 E HN 0.443 nan 8.360 nan 0.000 0.458 68 D N 0.625 121.036 120.400 0.018 0.000 2.097 68 D HA -0.158 4.482 4.640 0.001 0.000 0.195 68 D C 1.975 178.285 176.300 0.017 0.000 0.989 68 D CA 0.895 54.904 54.000 0.015 0.000 0.827 68 D CB -0.057 40.751 40.800 0.013 0.000 0.966 68 D HN 0.265 nan 8.370 nan 0.000 0.456 69 I N 0.925 121.507 120.570 0.021 0.000 2.286 69 I HA -0.136 4.035 4.170 0.001 0.000 0.245 69 I C 2.504 178.638 176.117 0.028 0.000 1.104 69 I CA 0.553 61.870 61.300 0.027 0.000 1.397 69 I CB -0.939 37.080 38.000 0.032 0.000 1.072 69 I HN 0.055 nan 8.210 nan 0.000 0.417 70 M N 0.570 120.182 119.600 0.021 0.000 2.082 70 M HA -0.248 4.232 4.480 0.001 0.000 0.258 70 M C 2.261 178.569 176.300 0.014 0.000 1.069 70 M CA 1.993 57.299 55.300 0.010 0.000 1.102 70 M CB -0.043 32.564 32.600 0.012 0.000 1.336 70 M HN 0.137 nan 8.290 nan 0.000 0.404 71 L N -0.785 120.447 121.223 0.014 0.000 2.109 71 L HA -0.063 4.277 4.340 0.001 0.000 0.207 71 L C 2.597 179.469 176.870 0.004 0.000 1.086 71 L CA 1.139 55.982 54.840 0.005 0.000 0.760 71 L CB -1.162 40.899 42.059 0.003 0.000 0.910 71 L HN 0.497 nan 8.230 nan 0.000 0.437 72 G N -0.151 108.656 108.800 0.013 0.000 2.470 72 G HA2 -0.168 3.793 3.960 0.001 0.000 0.220 72 G HA3 -0.168 3.793 3.960 0.001 0.000 0.220 72 G C 1.547 176.462 174.900 0.025 0.000 1.121 72 G CA 0.364 45.474 45.100 0.015 0.000 0.766 72 G HN 0.265 nan 8.290 nan 0.000 0.553 73 L N -0.159 121.086 121.223 0.036 0.000 2.509 73 L HA 0.327 4.667 4.340 0.001 0.000 0.222 73 L C 0.864 177.773 176.870 0.064 0.000 1.123 73 L CA -0.323 54.552 54.840 0.058 0.000 0.856 73 L CB -0.022 42.083 42.059 0.078 0.000 0.985 73 L HN 0.082 nan 8.230 nan 0.000 0.456 74 L N 0.824 122.070 121.223 0.040 0.000 2.397 74 L HA 0.197 4.538 4.340 0.001 0.000 0.271 74 L C -1.918 174.948 176.870 -0.007 0.000 1.148 74 L CA -1.866 52.988 54.840 0.023 0.000 0.825 74 L CB 0.258 42.285 42.059 -0.054 0.000 1.117 74 L HN -0.203 nan 8.230 nan 0.000 0.456 75 P HA 0.007 nan 4.420 nan 0.000 0.268 75 P C -0.124 177.129 177.300 -0.078 0.000 1.208 75 P CA -0.259 62.830 63.100 -0.018 0.000 0.777 75 P CB 0.540 32.252 31.700 0.020 0.000 0.875 76 D N 0.831 121.201 120.400 -0.050 0.000 2.160 76 D HA -0.230 4.411 4.640 0.001 0.000 0.189 76 D C 1.797 178.044 176.300 -0.088 0.000 1.003 76 D CA 1.819 55.785 54.000 -0.055 0.000 0.846 76 D CB -0.403 40.375 40.800 -0.035 0.000 0.949 76 D HN 0.551 nan 8.370 nan 0.000 0.446 77 Q N -0.651 119.085 119.800 -0.107 0.000 2.124 77 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 77 Q C 2.164 178.041 176.000 -0.205 0.000 0.977 77 Q CA 0.539 56.262 55.803 -0.133 0.000 0.850 77 Q CB 0.039 28.704 28.738 -0.122 0.000 0.901 77 Q HN 0.271 nan 8.270 nan 0.000 0.429 78 L N 0.674 121.708 121.223 -0.315 0.000 2.109 78 L HA -0.157 4.184 4.340 0.001 0.000 0.207 78 L C 2.410 179.127 176.870 -0.256 0.000 1.086 78 L CA 1.562 56.138 54.840 -0.440 0.000 0.760 78 L CB -1.175 40.375 42.059 -0.848 0.000 0.910 78 L HN 0.372 nan 8.230 nan 0.000 0.437 79 Q N 0.171 119.864 119.800 -0.178 0.000 2.077 79 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 79 Q C 2.125 178.077 176.000 -0.079 0.000 0.989 79 Q CA 2.199 57.942 55.803 -0.100 0.000 0.853 79 Q CB 0.053 28.750 28.738 -0.068 0.000 0.907 79 Q HN 0.495 nan 8.270 nan 0.000 0.418 80 E N -0.176 119.974 120.200 -0.083 0.000 2.051 80 E HA -0.216 4.134 4.350 0.001 0.000 0.192 80 E C 2.064 178.627 176.600 -0.062 0.000 0.991 80 E CA 1.035 57.397 56.400 -0.062 0.000 0.799 80 E CB 0.090 29.755 29.700 -0.059 0.000 0.748 80 E HN 0.318 nan 8.360 nan 0.000 0.449 81 R N -0.058 120.390 120.500 -0.087 0.000 2.075 81 R HA -0.056 4.285 4.340 0.001 0.000 0.232 81 R C 2.387 178.655 176.300 -0.054 0.000 1.126 81 R CA 1.077 57.132 56.100 -0.075 0.000 0.963 81 R CB -0.255 29.980 30.300 -0.107 0.000 0.858 81 R HN 0.139 nan 8.270 nan 0.000 0.435 82 A N 0.967 123.749 122.820 -0.064 0.000 2.015 82 A HA -0.194 4.127 4.320 0.001 0.000 0.219 82 A C 2.096 179.675 177.584 -0.009 0.000 1.163 82 A CA 0.977 52.998 52.037 -0.027 0.000 0.646 82 A CB -0.393 18.588 19.000 -0.032 0.000 0.806 82 A HN 0.355 nan 8.150 nan 0.000 0.448 83 Q N -0.201 119.587 119.800 -0.020 0.000 2.045 83 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 83 Q C 2.348 178.345 176.000 -0.005 0.000 0.991 83 Q CA 2.187 57.983 55.803 -0.011 0.000 0.851 83 Q CB -0.257 28.471 28.738 -0.016 0.000 0.911 83 Q HN 0.630 nan 8.270 nan 0.000 0.418 84 S N -0.873 114.821 115.700 -0.010 0.000 2.348 84 S HA -0.134 4.337 4.470 0.001 0.000 0.221 84 S C 1.973 176.572 174.600 -0.002 0.000 1.033 84 S CA 1.454 59.650 58.200 -0.007 0.000 1.010 84 S CB -0.382 62.811 63.200 -0.011 0.000 0.891 84 S HN 0.355 nan 8.310 nan 0.000 0.442 85 V N 2.467 122.382 119.914 0.002 0.000 2.332 85 V HA -0.180 3.941 4.120 0.001 0.000 0.248 85 V C 2.585 178.689 176.094 0.015 0.000 1.055 85 V CA 1.857 64.163 62.300 0.010 0.000 1.038 85 V CB -0.577 31.260 31.823 0.024 0.000 0.651 85 V HN 0.519 nan 8.190 nan 0.000 0.450 86 M N 0.154 119.768 119.600 0.024 0.000 2.319 86 M HA 0.004 4.484 4.480 0.001 0.000 0.265 86 M C 2.313 178.622 176.300 0.014 0.000 1.068 86 M CA 1.668 56.985 55.300 0.029 0.000 1.118 86 M CB -1.837 30.787 32.600 0.040 0.000 1.395 86 M HN 0.425 nan 8.290 nan 0.000 0.435 87 G N 0.878 109.682 108.800 0.007 0.000 2.440 87 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 87 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 87 G C 1.709 176.609 174.900 -0.001 0.000 1.154 87 G CA 1.475 46.576 45.100 0.003 0.000 0.767 87 G HN 0.542 nan 8.290 nan 0.000 0.552 88 K N -0.512 119.886 120.400 -0.004 0.000 2.044 88 K HA 0.011 4.332 4.320 0.001 0.000 0.204 88 K C 2.116 178.707 176.600 -0.016 0.000 1.049 88 K CA 1.490 57.771 56.287 -0.010 0.000 0.945 88 K CB -0.489 32.004 32.500 -0.012 0.000 0.724 88 K HN 0.231 nan 8.250 nan 0.000 0.440 89 c N 0.998 119.588 118.600 -0.017 0.000 2.594 89 c HA 0.374 4.945 4.570 0.001 0.000 0.265 89 c C 0.600 174.675 174.090 -0.025 0.000 1.351 89 c CA -0.625 55.684 56.329 -0.033 0.000 1.744 89 c CB -0.830 41.651 42.510 -0.047 0.000 1.890 89 c HN 0.358 nan 8.230 nan 0.000 0.551 90 L N 1.739 122.958 121.223 -0.006 0.000 2.330 90 L HA 0.472 4.813 4.340 0.001 0.000 0.271 90 L C -2.038 174.833 176.870 0.002 0.000 1.013 90 L CA -1.562 53.280 54.840 0.003 0.000 0.816 90 L CB 1.076 43.146 42.059 0.018 0.000 1.287 90 L HN -0.079 nan 8.230 nan 0.000 0.435 91 P HA 0.116 nan 4.420 nan 0.000 0.274 91 P C -0.572 176.729 177.300 0.002 0.000 1.237 91 P CA -0.402 62.703 63.100 0.009 0.000 0.793 91 P CB 0.412 32.118 31.700 0.011 0.000 0.977 92 T N -1.312 113.247 114.554 0.009 0.000 2.903 92 T HA 0.404 4.755 4.350 0.001 0.000 0.314 92 T C 0.316 175.016 174.700 0.000 0.000 1.078 92 T CA -0.442 61.659 62.100 0.001 0.000 1.114 92 T CB -0.198 68.682 68.868 0.019 0.000 0.987 92 T HN 0.592 nan 8.240 nan 0.000 0.548 93 S N 0.320 116.015 115.700 -0.008 0.000 2.564 93 S HA 0.927 5.398 4.470 0.001 0.000 0.274 93 S C -0.223 174.375 174.600 -0.005 0.000 1.124 93 S CA -0.353 57.844 58.200 -0.005 0.000 0.869 93 S CB 1.791 64.986 63.200 -0.008 0.000 1.105 93 S HN 1.886 nan 8.310 nan 0.000 0.472 94 G N 0.468 109.266 108.800 -0.002 0.000 2.337 94 G HA2 0.381 4.341 3.960 0.001 0.000 0.298 94 G HA3 0.381 4.341 3.960 0.001 0.000 0.298 94 G C 0.239 175.135 174.900 -0.007 0.000 1.335 94 G CA 0.045 45.145 45.100 0.001 0.000 0.875 94 G HN 1.585 nan 8.290 nan 0.000 0.579 95 S N -1.062 114.632 115.700 -0.010 0.000 2.446 95 S HA 0.286 4.757 4.470 0.001 0.000 0.225 95 S C 0.630 175.213 174.600 -0.028 0.000 1.016 95 S CA 1.907 60.096 58.200 -0.018 0.000 0.943 95 S CB -0.207 62.981 63.200 -0.019 0.000 0.786 95 S HN 1.327 nan 8.310 nan 0.000 0.508 96 D N -0.677 119.701 120.400 -0.036 0.000 2.664 96 D HA 0.350 4.990 4.640 0.001 0.000 0.292 96 D C 0.065 176.316 176.300 -0.081 0.000 1.214 96 D CA -0.863 53.101 54.000 -0.061 0.000 0.932 96 D CB -0.116 40.643 40.800 -0.069 0.000 1.420 96 D HN -0.171 nan 8.370 nan 0.000 0.471 97 N N -0.550 118.056 118.700 -0.156 0.000 2.166 97 N HA -0.075 4.666 4.740 0.001 0.000 0.186 97 N C 1.547 176.970 175.510 -0.146 0.000 1.019 97 N CA 1.160 54.072 53.050 -0.230 0.000 0.856 97 N CB -0.583 37.533 38.487 -0.619 0.000 0.993 97 N HN 0.491 nan 8.380 nan 0.000 0.426 98 c N 0.401 118.917 118.600 -0.140 0.000 2.453 98 c HA 0.018 4.588 4.570 0.001 0.000 0.277 98 c C 2.407 176.507 174.090 0.017 0.000 1.262 98 c CA 0.208 56.504 56.329 -0.054 0.000 1.718 98 c CB -1.396 41.068 42.510 -0.077 0.000 2.031 98 c HN 0.508 nan 8.230 nan 0.000 0.480 99 N N 0.747 119.447 118.700 0.000 0.000 2.166 99 N HA -0.122 4.618 4.740 0.001 0.000 0.186 99 N C 1.726 177.276 175.510 0.067 0.000 1.019 99 N CA 1.117 54.195 53.050 0.047 0.000 0.856 99 N CB -0.148 38.344 38.487 0.007 0.000 0.993 99 N HN 0.531 nan 8.380 nan 0.000 0.426 100 K N 0.216 120.631 120.400 0.025 0.000 2.032 100 K HA -0.107 4.214 4.320 0.001 0.000 0.209 100 K C 1.487 178.089 176.600 0.003 0.000 1.048 100 K CA 0.967 57.263 56.287 0.016 0.000 0.927 100 K CB -0.066 32.447 32.500 0.022 0.000 0.712 100 K HN 0.167 nan 8.250 nan 0.000 0.441 101 I N 0.091 120.685 120.570 0.041 0.000 2.353 101 I HA -0.229 3.942 4.170 0.001 0.000 0.248 101 I C 2.234 178.286 176.117 -0.107 0.000 1.119 101 I CA 1.205 62.511 61.300 0.010 0.000 1.417 101 I CB -1.183 36.902 38.000 0.142 0.000 1.078 101 I HN 0.154 nan 8.210 nan 0.000 0.421 102 Y N 2.582 122.814 120.300 -0.115 0.000 2.128 102 Y HA -0.279 4.272 4.550 0.001 0.000 0.284 102 Y C 2.316 178.098 175.900 -0.197 0.000 1.154 102 Y CA 2.166 60.180 58.100 -0.143 0.000 1.149 102 Y CB -0.704 37.707 38.460 -0.082 0.000 0.976 102 Y HN 0.278 nan 8.280 nan 0.000 0.505 103 N N -0.240 118.351 118.700 -0.181 0.000 2.166 103 N HA -0.197 4.544 4.740 0.001 0.000 0.186 103 N C 1.702 177.014 175.510 -0.331 0.000 1.019 103 N CA 1.047 53.957 53.050 -0.233 0.000 0.856 103 N CB -0.307 38.141 38.487 -0.065 0.000 0.993 103 N HN 0.312 nan 8.380 nan 0.000 0.426 104 L N 1.397 122.417 121.223 -0.339 0.000 2.017 104 L HA -0.065 4.276 4.340 0.001 0.000 0.208 104 L C 2.201 178.631 176.870 -0.732 0.000 1.073 104 L CA 1.488 56.076 54.840 -0.421 0.000 0.745 104 L CB -0.832 41.016 42.059 -0.351 0.000 0.894 104 L HN 0.096 nan 8.230 nan 0.000 0.432 105 A N -0.470 121.700 122.820 -1.084 0.000 1.883 105 A HA -0.198 4.122 4.320 0.001 0.000 0.217 105 A C 2.252 179.377 177.584 -0.765 0.000 1.186 105 A CA 1.857 53.023 52.037 -1.452 0.000 0.624 105 A CB -0.556 17.631 19.000 -1.354 0.000 0.822 105 A HN 0.424 nan 8.150 nan 0.000 0.444 106 K N -0.444 119.553 120.400 -0.673 0.000 2.032 106 K HA -0.168 4.153 4.320 0.001 0.000 0.209 106 K C 2.169 178.593 176.600 -0.292 0.000 1.048 106 K CA 1.300 57.309 56.287 -0.463 0.000 0.927 106 K CB -1.456 30.727 32.500 -0.530 0.000 0.712 106 K HN 0.593 nan 8.250 nan 0.000 0.441 107 c N 1.115 119.544 118.600 -0.285 0.000 2.398 107 c HA -0.126 4.444 4.570 0.001 0.000 0.276 107 c C 2.783 176.794 174.090 -0.131 0.000 1.222 107 c CA 0.920 57.142 56.329 -0.178 0.000 1.746 107 c CB -0.795 41.618 42.510 -0.162 0.000 2.039 107 c HN 0.253 nan 8.230 nan 0.000 0.470 108 V N 0.632 120.451 119.914 -0.157 0.000 2.343 108 V HA -0.241 3.880 4.120 0.001 0.000 0.247 108 V C 2.574 178.672 176.094 0.006 0.000 1.051 108 V CA 2.201 64.482 62.300 -0.032 0.000 1.036 108 V CB -0.839 31.027 31.823 0.073 0.000 0.654 108 V HN 0.617 nan 8.190 nan 0.000 0.451 109 Q N -0.690 119.088 119.800 -0.038 0.000 2.291 109 Q HA -0.175 4.165 4.340 0.001 0.000 0.205 109 Q C 2.211 178.209 176.000 -0.005 0.000 0.970 109 Q CA 0.838 56.645 55.803 0.007 0.000 0.876 109 Q CB -0.111 28.614 28.738 -0.022 0.000 0.935 109 Q HN 0.634 nan 8.270 nan 0.000 0.455 110 E N 0.277 120.456 120.200 -0.034 0.000 2.072 110 E HA -0.111 4.240 4.350 0.001 0.000 0.191 110 E C 1.907 178.503 176.600 -0.006 0.000 0.985 110 E CA 1.532 57.917 56.400 -0.025 0.000 0.801 110 E CB 0.085 29.761 29.700 -0.040 0.000 0.750 110 E HN 0.314 nan 8.360 nan 0.000 0.452 111 S N -0.759 114.940 115.700 -0.001 0.000 2.514 111 S HA 0.380 4.850 4.470 0.001 0.000 0.223 111 S C 1.188 175.801 174.600 0.022 0.000 1.046 111 S CA 0.202 58.406 58.200 0.007 0.000 0.914 111 S CB 0.977 64.177 63.200 0.001 0.000 0.807 111 S HN 0.196 nan 8.310 nan 0.000 0.497 112 A N 2.285 125.129 122.820 0.040 0.000 3.365 112 A HA 0.535 4.855 4.320 0.001 0.000 0.258 112 A C -1.703 175.948 177.584 0.111 0.000 0.964 112 A CA -1.140 50.934 52.037 0.062 0.000 0.988 112 A CB 0.368 19.401 19.000 0.055 0.000 1.193 112 A HN 0.184 nan 8.150 nan 0.000 0.508 113 P HA -0.256 nan 4.420 nan 0.000 0.218 113 P C 0.636 178.059 177.300 0.205 0.000 1.154 113 P CA 2.068 65.247 63.100 0.133 0.000 0.872 113 P CB 0.073 31.833 31.700 0.100 0.000 0.790 114 D N -0.903 119.621 120.400 0.208 0.000 2.355 114 D HA -0.025 4.616 4.640 0.001 0.000 0.218 114 D C 1.760 178.338 176.300 0.462 0.000 1.004 114 D CA 0.192 54.376 54.000 0.307 0.000 0.880 114 D CB -0.872 40.091 40.800 0.273 0.000 0.911 114 D HN 0.096 nan 8.370 nan 0.000 0.528 115 V N -0.144 119.967 119.914 0.328 0.000 2.407 115 V HA -0.075 4.045 4.120 0.001 0.000 0.245 115 V C 1.058 177.445 176.094 0.488 0.000 1.041 115 V CA 0.450 62.945 62.300 0.325 0.000 1.040 115 V CB -0.482 31.427 31.823 0.143 0.000 0.671 115 V HN 0.367 nan 8.190 nan 0.000 0.455 116 W N 3.265 124.710 121.300 0.242 0.000 2.581 116 W HA 0.324 4.985 4.660 0.001 0.000 0.359 116 W C -0.753 175.884 176.519 0.197 0.000 1.167 116 W CA -0.709 56.733 57.345 0.162 0.000 1.517 116 W CB 0.541 30.026 29.460 0.042 0.000 1.519 116 W HN 0.259 nan 8.180 nan 0.000 0.431 117 F N 4.618 124.388 119.950 -0.300 0.000 2.507 117 F HA 0.772 5.299 4.527 0.000 0.000 0.327 117 F C -1.461 174.132 175.800 -0.346 0.000 1.068 117 F CA -1.350 56.513 58.000 -0.227 0.000 0.965 117 F CB 0.728 39.553 39.000 -0.293 0.000 1.192 117 F HN -0.166 nan 8.300 nan 0.000 0.476 118 V N 4.417 124.217 119.914 -0.189 0.000 2.735 118 V HA 0.642 4.763 4.120 0.001 0.000 0.310 118 V C 0.004 176.105 176.094 0.011 0.000 1.061 118 V CA -0.704 61.474 62.300 -0.204 0.000 0.913 118 V CB 1.615 33.459 31.823 0.035 0.000 1.005 118 V HN 0.955 nan 8.190 nan 0.000 0.428 119 I N 0.000 120.569 120.570 -0.001 0.000 2.984 119 I HA 0.000 4.171 4.170 0.001 0.000 0.288 119 I CA 0.000 61.362 61.300 0.103 0.000 1.566 119 I CB 0.000 38.022 38.000 0.036 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494