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 2zhp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLTSAVPVL TARDVAGAVE FWTDRLGFSR DFVEDDFAGV VRDDVTLFIS DATA SEQUENCE AVQDQVVPDN TLAWVWVRGL DELYAEWSEV VSTNFRDASG PAMTEIGEQP DATA SEQUENCE WGREFALRDP AGNCVHFVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 0.527 120.923 120.400 -0.006 0.000 2.553 3 K HA 0.574 4.894 4.320 -0.000 0.000 0.250 3 K C -1.999 174.596 176.600 -0.008 0.000 0.953 3 K CA -0.687 55.595 56.287 -0.009 0.000 0.800 3 K CB 1.231 33.726 32.500 -0.008 0.000 1.243 3 K HN 0.541 nan 8.250 nan 0.000 0.435 4 L N 3.724 124.939 121.223 -0.012 0.000 2.281 4 L HA 0.243 4.583 4.340 -0.000 0.000 0.285 4 L C 1.433 178.296 176.870 -0.013 0.000 1.074 4 L CA 0.366 55.200 54.840 -0.012 0.000 0.817 4 L CB 1.421 43.470 42.059 -0.017 0.000 1.168 4 L HN 0.910 nan 8.230 nan 0.000 0.434 5 T N -2.429 112.121 114.554 -0.007 0.000 3.018 5 T HA 0.259 4.609 4.350 -0.000 0.000 0.246 5 T C 0.584 175.280 174.700 -0.006 0.000 1.026 5 T CA 0.494 62.591 62.100 -0.006 0.000 1.081 5 T CB 0.255 69.124 68.868 0.001 0.000 0.970 5 T HN 0.549 nan 8.240 nan 0.000 0.475 6 S N -0.124 115.574 115.700 -0.004 0.000 2.588 6 S HA 0.805 5.275 4.470 -0.000 0.000 0.269 6 S C -1.448 173.144 174.600 -0.014 0.000 1.157 6 S CA -0.654 57.543 58.200 -0.005 0.000 0.824 6 S CB 1.511 64.714 63.200 0.004 0.000 1.126 6 S HN 0.958 nan 8.310 nan 0.000 0.464 7 A N 0.647 123.455 122.820 -0.021 0.000 2.435 7 A HA 0.836 5.156 4.320 -0.000 0.000 0.304 7 A C -1.287 176.252 177.584 -0.074 0.000 1.064 7 A CA -0.850 51.165 52.037 -0.037 0.000 0.727 7 A CB 1.856 20.843 19.000 -0.022 0.000 1.284 7 A HN 1.287 nan 8.150 nan 0.000 0.415 8 V N 3.340 123.171 119.914 -0.139 0.000 2.376 8 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 8 V C -2.267 173.698 176.094 -0.215 0.000 1.015 8 V CA -1.219 60.915 62.300 -0.277 0.000 0.834 8 V CB 1.113 32.544 31.823 -0.653 0.000 1.001 8 V HN 0.854 nan 8.190 nan 0.000 0.428 9 P HA 0.287 nan 4.420 nan 0.000 0.272 9 P C -0.877 176.366 177.300 -0.094 0.000 1.230 9 P CA -0.186 62.864 63.100 -0.083 0.000 0.788 9 P CB 0.739 32.392 31.700 -0.078 0.000 0.949 10 V N 3.147 123.051 119.914 -0.018 0.000 2.325 10 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 10 V C 0.265 176.332 176.094 -0.045 0.000 1.016 10 V CA -0.538 61.773 62.300 0.017 0.000 0.818 10 V CB 0.665 32.577 31.823 0.148 0.000 1.019 10 V HN 0.388 nan 8.190 nan 0.000 0.434 11 L N 4.114 125.258 121.223 -0.132 0.000 2.453 11 L HA 0.568 4.907 4.340 -0.000 0.000 0.261 11 L C 0.851 177.661 176.870 -0.100 0.000 1.179 11 L CA 0.016 54.779 54.840 -0.129 0.000 0.813 11 L CB 1.090 43.015 42.059 -0.223 0.000 1.110 11 L HN 0.740 nan 8.230 nan 0.000 0.466 12 T N -1.083 113.437 114.554 -0.056 0.000 2.924 12 T HA 0.875 5.224 4.350 -0.000 0.000 0.291 12 T C -0.637 174.042 174.700 -0.036 0.000 1.045 12 T CA -0.797 61.278 62.100 -0.041 0.000 1.015 12 T CB 2.284 71.147 68.868 -0.008 0.000 1.103 12 T HN 0.848 nan 8.240 nan 0.000 0.496 13 A N 0.841 123.642 122.820 -0.032 0.000 2.577 13 A HA 0.618 4.937 4.320 -0.000 0.000 0.297 13 A C 0.554 178.127 177.584 -0.018 0.000 1.060 13 A CA -0.938 51.083 52.037 -0.027 0.000 0.697 13 A CB 1.261 20.242 19.000 -0.031 0.000 1.281 13 A HN 0.801 nan 8.150 nan 0.000 0.402 14 R N 0.049 120.538 120.500 -0.018 0.000 2.153 14 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 14 R C -0.409 175.884 176.300 -0.012 0.000 1.072 14 R CA 1.239 57.332 56.100 -0.012 0.000 0.990 14 R CB 0.258 30.550 30.300 -0.014 0.000 0.889 14 R HN 0.688 nan 8.270 nan 0.000 0.452 15 D N 0.262 120.651 120.400 -0.018 0.000 2.458 15 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 15 D C 0.819 177.112 176.300 -0.012 0.000 1.134 15 D CA -0.239 53.753 54.000 -0.014 0.000 0.915 15 D CB 1.299 42.086 40.800 -0.021 0.000 1.028 15 D HN -0.268 nan 8.370 nan 0.000 0.508 16 V N 3.228 123.136 119.914 -0.011 0.000 2.307 16 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 16 V C 2.457 178.546 176.094 -0.008 0.000 1.045 16 V CA 2.078 64.365 62.300 -0.021 0.000 1.024 16 V CB -0.637 31.173 31.823 -0.022 0.000 0.651 16 V HN 0.644 nan 8.190 nan 0.000 0.449 17 A N 0.458 123.279 122.820 0.001 0.000 1.933 17 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 17 A C 2.389 179.986 177.584 0.021 0.000 1.175 17 A CA 1.890 53.933 52.037 0.009 0.000 0.628 17 A CB -1.122 17.885 19.000 0.011 0.000 0.814 17 A HN 0.535 nan 8.150 nan 0.000 0.444 18 G N -0.624 108.186 108.800 0.016 0.000 2.408 18 G HA2 0.048 4.007 3.960 -0.000 0.000 0.217 18 G HA3 0.048 4.007 3.960 -0.000 0.000 0.217 18 G C 1.704 176.641 174.900 0.060 0.000 1.150 18 G CA 1.311 46.424 45.100 0.023 0.000 0.776 18 G HN 0.753 nan 8.290 nan 0.000 0.542 19 A N 0.216 123.074 122.820 0.064 0.000 1.873 19 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 19 A C 2.600 180.341 177.584 0.263 0.000 1.186 19 A CA 1.738 53.873 52.037 0.163 0.000 0.616 19 A CB -0.681 18.383 19.000 0.106 0.000 0.823 19 A HN 0.230 nan 8.150 nan 0.000 0.442 20 V N 0.607 120.596 119.914 0.126 0.000 2.287 20 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 20 V C 2.678 178.847 176.094 0.124 0.000 1.053 20 V CA 2.582 64.943 62.300 0.103 0.000 1.027 20 V CB -0.798 31.035 31.823 0.017 0.000 0.646 20 V HN 0.855 nan 8.190 nan 0.000 0.447 21 E N 0.453 120.709 120.200 0.092 0.000 2.118 21 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 21 E C 1.944 178.580 176.600 0.060 0.000 0.992 21 E CA 2.011 58.450 56.400 0.064 0.000 0.804 21 E CB -0.621 29.107 29.700 0.047 0.000 0.741 21 E HN 0.546 nan 8.360 nan 0.000 0.458 22 F N -0.617 119.283 119.950 -0.083 0.000 2.113 22 F HA -0.027 4.500 4.527 -0.001 0.000 0.297 22 F C 1.584 177.189 175.800 -0.324 0.000 1.103 22 F CA 1.649 59.510 58.000 -0.231 0.000 1.248 22 F CB -0.481 38.328 39.000 -0.320 0.000 0.999 22 F HN 0.061 nan 8.300 nan 0.000 0.475 23 W N 0.835 122.080 121.300 -0.091 0.000 2.402 23 W HA -0.130 4.530 4.660 -0.001 0.000 0.286 23 W C 2.759 179.181 176.519 -0.163 0.000 1.221 23 W CA 2.286 59.460 57.345 -0.284 0.000 1.257 23 W CB -0.801 28.476 29.460 -0.304 0.000 1.120 23 W HN 0.169 nan 8.180 nan 0.000 0.551 24 T N -4.087 110.521 114.554 0.089 0.000 2.898 24 T HA -0.053 4.297 4.350 -0.000 0.000 0.241 24 T C 1.366 176.078 174.700 0.019 0.000 1.024 24 T CA 1.163 63.335 62.100 0.120 0.000 1.174 24 T CB -0.726 68.213 68.868 0.118 0.000 0.873 24 T HN -0.151 nan 8.240 nan 0.000 0.422 25 D N 0.904 121.285 120.400 -0.031 0.000 2.264 25 D HA 0.021 4.660 4.640 -0.000 0.000 0.208 25 D C 2.201 178.424 176.300 -0.128 0.000 0.966 25 D CA 0.760 54.728 54.000 -0.053 0.000 0.864 25 D CB 0.074 40.853 40.800 -0.034 0.000 0.933 25 D HN 0.420 nan 8.370 nan 0.000 0.499 26 R N -0.025 120.308 120.500 -0.279 0.000 2.087 26 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 26 R C 2.091 178.111 176.300 -0.467 0.000 1.137 26 R CA 0.134 55.978 56.100 -0.426 0.000 1.022 26 R CB 0.154 30.023 30.300 -0.717 0.000 0.920 26 R HN 0.025 nan 8.270 nan 0.000 0.451 27 L N -0.274 120.583 121.223 -0.609 0.000 2.567 27 L HA 0.309 4.648 4.340 -0.000 0.000 0.225 27 L C 0.814 177.823 176.870 0.231 0.000 1.119 27 L CA 0.598 55.153 54.840 -0.476 0.000 0.871 27 L CB 0.593 42.037 42.059 -1.025 0.000 1.036 27 L HN 0.672 nan 8.230 nan 0.000 0.459 28 G N -0.146 108.754 108.800 0.166 0.000 2.141 28 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.242 28 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.242 28 G C 0.064 175.124 174.900 0.268 0.000 0.982 28 G CA -0.397 44.832 45.100 0.215 0.000 0.662 28 G HN 0.119 nan 8.290 nan 0.000 0.527 29 F N 1.471 121.515 119.950 0.157 0.000 2.378 29 F HA 0.653 5.179 4.527 -0.001 0.000 0.319 29 F C 1.151 177.021 175.800 0.117 0.000 1.155 29 F CA -0.051 58.059 58.000 0.183 0.000 1.157 29 F CB 1.381 40.534 39.000 0.254 0.000 1.252 29 F HN 0.034 nan 8.300 nan 0.000 0.550 30 S N 0.657 116.520 115.700 0.273 0.000 2.549 30 S HA 0.515 4.985 4.470 -0.000 0.000 0.297 30 S C -0.424 174.277 174.600 0.169 0.000 1.115 30 S CA -0.941 57.363 58.200 0.174 0.000 1.059 30 S CB 1.291 64.563 63.200 0.119 0.000 1.046 30 S HN 0.373 nan 8.310 nan 0.000 0.506 31 R N 1.516 122.085 120.500 0.115 0.000 2.316 31 R HA 0.112 4.451 4.340 -0.000 0.000 0.314 31 R C 0.247 176.599 176.300 0.087 0.000 1.069 31 R CA -0.206 55.937 56.100 0.072 0.000 0.959 31 R CB 0.312 30.642 30.300 0.049 0.000 0.987 31 R HN 0.616 nan 8.270 nan 0.000 0.446 32 D N 2.786 123.232 120.400 0.077 0.000 2.197 32 D HA -0.006 4.634 4.640 -0.000 0.000 0.212 32 D C -0.187 176.267 176.300 0.256 0.000 0.963 32 D CA 1.070 55.180 54.000 0.183 0.000 0.864 32 D CB 0.391 41.358 40.800 0.279 0.000 1.009 32 D HN 0.381 nan 8.370 nan 0.000 0.479 33 F N -1.959 118.048 119.950 0.095 0.000 2.678 33 F HA 0.618 5.145 4.527 -0.001 0.000 0.308 33 F C -1.754 174.081 175.800 0.057 0.000 1.118 33 F CA -1.333 56.706 58.000 0.064 0.000 0.959 33 F CB 1.161 40.189 39.000 0.047 0.000 1.305 33 F HN -0.310 nan 8.300 nan 0.000 0.443 34 V N 1.989 121.971 119.914 0.114 0.000 2.612 34 V HA 0.471 4.591 4.120 -0.000 0.000 0.301 34 V C -0.756 175.429 176.094 0.151 0.000 1.059 34 V CA -0.582 61.732 62.300 0.023 0.000 0.886 34 V CB 1.604 33.425 31.823 -0.003 0.000 1.007 34 V HN 0.909 nan 8.190 nan 0.000 0.426 35 E N 2.181 122.486 120.200 0.177 0.000 2.316 35 E HA 0.307 4.656 4.350 -0.000 0.000 0.258 35 E C 0.062 176.725 176.600 0.105 0.000 0.952 35 E CA -0.561 55.935 56.400 0.161 0.000 0.818 35 E CB 1.736 31.560 29.700 0.207 0.000 1.260 35 E HN 0.814 nan 8.360 nan 0.000 0.416 36 D N 0.605 121.055 120.400 0.083 0.000 2.218 36 D HA -0.191 4.448 4.640 -0.000 0.000 0.204 36 D C 0.690 177.028 176.300 0.064 0.000 0.976 36 D CA 1.312 55.348 54.000 0.059 0.000 0.853 36 D CB -0.022 40.806 40.800 0.046 0.000 0.939 36 D HN 0.454 nan 8.370 nan 0.000 0.481 37 D N -1.665 118.796 120.400 0.102 0.000 2.469 37 D HA 0.173 4.812 4.640 -0.000 0.000 0.215 37 D C -0.376 176.048 176.300 0.206 0.000 1.154 37 D CA -0.700 53.370 54.000 0.118 0.000 0.832 37 D CB -0.387 40.480 40.800 0.113 0.000 1.008 37 D HN 0.217 nan 8.370 nan 0.000 0.506 38 F N 0.383 120.344 119.950 0.019 0.000 2.690 38 F HA 0.580 5.106 4.527 -0.001 0.000 0.311 38 F C -1.852 173.932 175.800 -0.026 0.000 1.111 38 F CA -0.632 57.376 58.000 0.014 0.000 1.003 38 F CB 1.483 40.515 39.000 0.052 0.000 1.283 38 F HN 0.056 nan 8.300 nan 0.000 0.442 39 A N 2.268 124.848 122.820 -0.400 0.000 2.602 39 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 39 A C -1.302 175.718 177.584 -0.940 0.000 1.114 39 A CA -0.377 51.275 52.037 -0.641 0.000 0.683 39 A CB 1.610 20.381 19.000 -0.382 0.000 1.281 39 A HN 1.476 nan 8.150 nan 0.000 0.416 40 G N -0.431 107.613 108.800 -1.260 0.000 2.687 40 G HA2 0.717 4.676 3.960 -0.000 0.000 0.301 40 G HA3 0.717 4.676 3.960 -0.000 0.000 0.301 40 G C -0.813 173.973 174.900 -0.190 0.000 1.416 40 G CA 0.086 44.906 45.100 -0.467 0.000 1.005 40 G HN 1.942 nan 8.290 nan 0.000 0.509 41 V N -0.166 119.757 119.914 0.015 0.000 2.823 41 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 41 V C -0.734 175.567 176.094 0.345 0.000 1.072 41 V CA -1.207 61.180 62.300 0.144 0.000 0.937 41 V CB 1.442 33.322 31.823 0.096 0.000 1.013 41 V HN 1.016 nan 8.190 nan 0.000 0.430 42 V N 3.667 123.830 119.914 0.413 0.000 2.925 42 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 42 V C -0.749 175.401 176.094 0.093 0.000 1.104 42 V CA -0.650 61.837 62.300 0.312 0.000 0.954 42 V CB 2.166 34.103 31.823 0.189 0.000 1.022 42 V HN 1.260 nan 8.190 nan 0.000 0.427 43 R N 4.570 124.967 120.500 -0.171 0.000 2.510 43 R HA 0.459 4.799 4.340 -0.000 0.000 0.287 43 R C -0.254 175.945 176.300 -0.168 0.000 1.084 43 R CA -0.035 55.833 56.100 -0.387 0.000 0.934 43 R CB 1.156 30.829 30.300 -1.045 0.000 1.201 43 R HN 1.014 nan 8.270 nan 0.000 0.431 44 D N 1.975 122.329 120.400 -0.078 0.000 3.685 44 D HA -0.253 4.387 4.640 -0.000 0.000 0.152 44 D C -0.202 176.108 176.300 0.017 0.000 0.966 44 D CA 1.507 55.495 54.000 -0.019 0.000 1.085 44 D CB -0.333 40.458 40.800 -0.015 0.000 0.521 44 D HN 0.696 nan 8.370 nan 0.000 0.543 45 D N 0.456 120.879 120.400 0.038 0.000 2.328 45 D HA 0.195 4.835 4.640 -0.000 0.000 0.221 45 D C -0.068 176.274 176.300 0.070 0.000 1.072 45 D CA 0.272 54.304 54.000 0.054 0.000 0.850 45 D CB 0.413 41.246 40.800 0.055 0.000 0.922 45 D HN -0.033 nan 8.370 nan 0.000 0.516 46 V N 0.911 120.876 119.914 0.085 0.000 2.398 46 V HA 0.295 4.414 4.120 -0.000 0.000 0.286 46 V C 0.304 176.496 176.094 0.164 0.000 1.026 46 V CA -0.324 62.053 62.300 0.128 0.000 0.868 46 V CB 1.974 33.918 31.823 0.202 0.000 0.982 46 V HN -0.102 nan 8.190 nan 0.000 0.443 47 T N 6.768 121.384 114.554 0.104 0.000 2.823 47 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 47 T C -0.513 174.167 174.700 -0.034 0.000 0.998 47 T CA -0.359 61.797 62.100 0.093 0.000 0.994 47 T CB 1.139 70.029 68.868 0.037 0.000 0.960 47 T HN 0.341 nan 8.240 nan 0.000 0.448 48 L N 3.221 124.427 121.223 -0.029 0.000 2.362 48 L HA 0.618 4.957 4.340 -0.000 0.000 0.275 48 L C -0.856 175.965 176.870 -0.082 0.000 0.998 48 L CA -0.990 53.726 54.840 -0.206 0.000 0.820 48 L CB 1.250 43.038 42.059 -0.451 0.000 1.270 48 L HN 0.457 nan 8.230 nan 0.000 0.415 49 F N 2.805 122.637 119.950 -0.196 0.000 2.408 49 F HA 0.598 5.124 4.527 -0.000 0.000 0.325 49 F C 0.291 175.808 175.800 -0.472 0.000 1.082 49 F CA -1.337 56.484 58.000 -0.297 0.000 1.032 49 F CB 1.397 40.325 39.000 -0.121 0.000 1.259 49 F HN 0.152 nan 8.300 nan 0.000 0.503 50 I N 1.163 121.445 120.570 -0.480 0.000 2.478 50 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 50 I C -0.767 174.947 176.117 -0.672 0.000 1.042 50 I CA -0.523 60.505 61.300 -0.453 0.000 1.067 50 I CB 2.028 39.832 38.000 -0.327 0.000 1.233 50 I HN 0.523 nan 8.210 nan 0.000 0.431 51 S N 4.707 120.170 115.700 -0.396 0.000 2.532 51 S HA 0.847 5.316 4.470 -0.000 0.000 0.301 51 S C -0.228 174.347 174.600 -0.041 0.000 1.083 51 S CA -0.779 57.299 58.200 -0.203 0.000 1.025 51 S CB 2.004 65.250 63.200 0.076 0.000 1.056 51 S HN 0.712 nan 8.310 nan 0.000 0.494 52 A N 2.063 124.906 122.820 0.038 0.000 2.477 52 A HA 0.618 4.937 4.320 -0.000 0.000 0.246 52 A C 0.425 178.034 177.584 0.041 0.000 1.078 52 A CA -0.134 51.924 52.037 0.035 0.000 0.770 52 A CB -0.464 18.570 19.000 0.056 0.000 1.011 52 A HN 1.880 nan 8.150 nan 0.000 0.494 53 V N 0.224 120.151 119.914 0.022 0.000 3.160 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 53 V C 0.232 176.334 176.094 0.014 0.000 1.181 53 V CA -0.602 61.712 62.300 0.022 0.000 1.047 53 V CB 1.532 33.365 31.823 0.018 0.000 1.068 53 V HN 0.911 nan 8.190 nan 0.000 0.441 54 Q N -0.284 119.524 119.800 0.014 0.000 2.402 54 Q HA 0.227 4.567 4.340 -0.000 0.000 0.231 54 Q C -0.249 175.754 176.000 0.005 0.000 0.888 54 Q CA 0.250 56.059 55.803 0.009 0.000 0.938 54 Q CB 0.624 29.368 28.738 0.010 0.000 1.086 54 Q HN 0.862 nan 8.270 nan 0.000 0.543 55 D N 0.557 120.961 120.400 0.006 0.000 2.329 55 D HA 0.020 4.660 4.640 -0.000 0.000 0.232 55 D C 0.490 176.791 176.300 0.002 0.000 1.088 55 D CA -0.097 53.906 54.000 0.004 0.000 0.835 55 D CB 1.689 42.494 40.800 0.007 0.000 1.078 55 D HN -0.130 nan 8.370 nan 0.000 0.495 56 Q N 2.850 122.648 119.800 -0.003 0.000 2.297 56 Q HA -0.098 4.241 4.340 -0.000 0.000 0.208 56 Q C 1.396 177.394 176.000 -0.003 0.000 0.981 56 Q CA 1.193 56.992 55.803 -0.008 0.000 0.876 56 Q CB -0.158 28.572 28.738 -0.014 0.000 0.921 56 Q HN 0.461 nan 8.270 nan 0.000 0.446 57 V N -0.752 119.163 119.914 0.002 0.000 2.568 57 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 57 V C 2.101 178.202 176.094 0.011 0.000 1.072 57 V CA 1.512 63.817 62.300 0.007 0.000 1.084 57 V CB -0.572 31.256 31.823 0.009 0.000 0.676 57 V HN 0.253 nan 8.190 nan 0.000 0.469 58 V N 0.742 120.662 119.914 0.011 0.000 2.244 58 V HA -0.114 4.005 4.120 -0.000 0.000 0.244 58 V C 0.270 176.372 176.094 0.014 0.000 1.042 58 V CA 2.403 64.712 62.300 0.015 0.000 1.006 58 V CB -1.935 29.898 31.823 0.017 0.000 0.641 58 V HN 0.522 nan 8.190 nan 0.000 0.446 59 P HA -0.115 nan 4.420 nan 0.000 0.220 59 P C 0.813 178.119 177.300 0.010 0.000 1.148 59 P CA 1.306 64.408 63.100 0.004 0.000 0.803 59 P CB -0.091 31.603 31.700 -0.009 0.000 0.782 60 D N -0.554 119.851 120.400 0.007 0.000 2.351 60 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 60 D C 1.112 177.432 176.300 0.033 0.000 0.968 60 D CA 0.870 54.878 54.000 0.013 0.000 0.899 60 D CB -0.380 40.425 40.800 0.007 0.000 0.907 60 D HN 0.246 nan 8.370 nan 0.000 0.514 61 N N -0.620 118.101 118.700 0.035 0.000 2.194 61 N HA 0.028 4.768 4.740 -0.000 0.000 0.231 61 N C -0.519 175.024 175.510 0.054 0.000 1.247 61 N CA 0.068 53.146 53.050 0.048 0.000 0.884 61 N CB 1.342 39.852 38.487 0.039 0.000 1.146 61 N HN -0.074 nan 8.380 nan 0.000 0.516 62 T N 1.818 116.401 114.554 0.049 0.000 2.799 62 T HA 0.542 4.892 4.350 -0.000 0.000 0.286 62 T C 0.198 174.938 174.700 0.066 0.000 0.973 62 T CA -0.054 62.076 62.100 0.049 0.000 1.035 62 T CB 1.376 70.261 68.868 0.028 0.000 0.932 62 T HN -0.024 nan 8.240 nan 0.000 0.469 63 L N 1.945 123.219 121.223 0.085 0.000 2.333 63 L HA 0.946 5.285 4.340 -0.000 0.000 0.263 63 L C -0.303 176.626 176.870 0.098 0.000 1.014 63 L CA -1.229 53.672 54.840 0.102 0.000 0.820 63 L CB 2.002 44.184 42.059 0.205 0.000 1.352 63 L HN 0.724 nan 8.230 nan 0.000 0.421 64 A N 0.343 123.182 122.820 0.031 0.000 2.594 64 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 64 A C -2.237 175.325 177.584 -0.036 0.000 1.071 64 A CA -0.509 51.567 52.037 0.066 0.000 0.685 64 A CB 1.625 20.596 19.000 -0.048 0.000 1.285 64 A HN 0.651 nan 8.150 nan 0.000 0.405 65 W N 1.303 122.546 121.300 -0.094 0.000 2.666 65 W HA 0.611 5.271 4.660 0.000 0.000 0.334 65 W C -1.343 175.107 176.519 -0.114 0.000 1.051 65 W CA -0.458 56.802 57.345 -0.142 0.000 1.224 65 W CB 2.275 31.714 29.460 -0.034 0.000 1.405 65 W HN 0.553 nan 8.180 nan 0.000 0.513 66 V N 2.956 122.760 119.914 -0.184 0.000 2.638 66 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 66 V C -0.508 175.574 176.094 -0.021 0.000 1.052 66 V CA -0.970 61.309 62.300 -0.035 0.000 0.885 66 V CB 2.440 34.142 31.823 -0.201 0.000 0.999 66 V HN 0.459 nan 8.190 nan 0.000 0.424 67 W N 3.598 124.969 121.300 0.119 0.000 2.376 67 W HA 0.735 5.394 4.660 -0.000 0.000 0.322 67 W C -0.916 175.689 176.519 0.143 0.000 1.160 67 W CA -0.352 57.074 57.345 0.135 0.000 1.218 67 W CB 2.083 31.609 29.460 0.110 0.000 1.205 67 W HN 0.325 nan 8.180 nan 0.000 0.559 68 V N 4.052 124.088 119.914 0.204 0.000 2.760 68 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 68 V C -0.249 175.927 176.094 0.137 0.000 1.077 68 V CA -1.166 61.232 62.300 0.163 0.000 0.910 68 V CB 2.200 34.099 31.823 0.126 0.000 1.008 68 V HN 0.425 nan 8.190 nan 0.000 0.424 69 R N 2.312 122.877 120.500 0.109 0.000 2.229 69 R HA 0.587 4.926 4.340 -0.000 0.000 0.328 69 R C 0.796 177.125 176.300 0.047 0.000 1.009 69 R CA 0.304 56.454 56.100 0.083 0.000 0.864 69 R CB 1.359 31.701 30.300 0.072 0.000 1.085 69 R HN 1.228 nan 8.270 nan 0.000 0.453 70 G N 2.722 111.546 108.800 0.040 0.000 2.270 70 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.224 70 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.224 70 G C 0.344 175.253 174.900 0.016 0.000 1.079 70 G CA -0.181 44.928 45.100 0.016 0.000 0.807 70 G HN 0.592 nan 8.290 nan 0.000 0.492 71 L N 0.052 121.303 121.223 0.048 0.000 2.042 71 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 71 L C 2.354 179.289 176.870 0.107 0.000 1.076 71 L CA 2.899 57.799 54.840 0.099 0.000 0.749 71 L CB -0.187 41.938 42.059 0.109 0.000 0.893 71 L HN 0.431 nan 8.230 nan 0.000 0.432 72 D N -0.849 119.579 120.400 0.046 0.000 2.144 72 D HA -0.187 4.452 4.640 -0.000 0.000 0.199 72 D C 1.877 178.186 176.300 0.015 0.000 0.984 72 D CA 1.435 55.452 54.000 0.029 0.000 0.834 72 D CB 0.131 40.931 40.800 -0.001 0.000 0.955 72 D HN 0.500 nan 8.370 nan 0.000 0.465 73 E N 0.792 120.978 120.200 -0.023 0.000 2.072 73 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 73 E C 1.999 178.509 176.600 -0.151 0.000 0.985 73 E CA 0.271 56.629 56.400 -0.069 0.000 0.801 73 E CB -0.203 29.457 29.700 -0.065 0.000 0.750 73 E HN 0.108 nan 8.360 nan 0.000 0.452 74 L N -0.257 120.852 121.223 -0.189 0.000 2.046 74 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 74 L C 2.130 178.697 176.870 -0.505 0.000 1.077 74 L CA 1.618 56.185 54.840 -0.455 0.000 0.747 74 L CB -0.480 41.305 42.059 -0.458 0.000 0.896 74 L HN 0.163 nan 8.230 nan 0.000 0.432 75 Y N 0.039 120.101 120.300 -0.395 0.000 2.181 75 Y HA -0.238 4.311 4.550 -0.000 0.000 0.288 75 Y C 2.391 178.088 175.900 -0.338 0.000 1.146 75 Y CA 1.712 59.482 58.100 -0.549 0.000 1.164 75 Y CB -0.538 37.614 38.460 -0.513 0.000 0.982 75 Y HN 0.267 nan 8.280 nan 0.000 0.515 76 A N 0.065 122.803 122.820 -0.137 0.000 1.902 76 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 76 A C 2.256 179.729 177.584 -0.185 0.000 1.181 76 A CA 1.923 53.874 52.037 -0.144 0.000 0.623 76 A CB -0.941 18.018 19.000 -0.067 0.000 0.818 76 A HN 0.651 nan 8.150 nan 0.000 0.443 77 E N -1.321 118.754 120.200 -0.209 0.000 2.051 77 E HA -0.227 4.122 4.350 -0.000 0.000 0.192 77 E C 1.722 178.302 176.600 -0.033 0.000 0.991 77 E CA 1.488 57.798 56.400 -0.151 0.000 0.799 77 E CB -0.244 29.315 29.700 -0.234 0.000 0.748 77 E HN 0.757 nan 8.360 nan 0.000 0.449 78 W N 0.804 121.935 121.300 -0.281 0.000 2.519 78 W HA 0.098 4.758 4.660 -0.001 0.000 0.266 78 W C 2.447 178.736 176.519 -0.383 0.000 1.253 78 W CA 0.462 57.610 57.345 -0.328 0.000 1.274 78 W CB -0.804 28.448 29.460 -0.348 0.000 1.114 78 W HN 0.084 nan 8.180 nan 0.000 0.596 79 S N 0.176 115.702 115.700 -0.290 0.000 2.442 79 S HA -0.157 4.312 4.470 -0.000 0.000 0.236 79 S C 1.448 175.940 174.600 -0.180 0.000 1.007 79 S CA 1.225 59.215 58.200 -0.350 0.000 0.965 79 S CB -0.143 62.782 63.200 -0.458 0.000 0.773 79 S HN 0.396 nan 8.310 nan 0.000 0.504 80 E N 0.480 120.606 120.200 -0.123 0.000 2.274 80 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 80 E C 1.486 178.040 176.600 -0.076 0.000 0.996 80 E CA 1.160 57.510 56.400 -0.083 0.000 0.840 80 E CB 0.124 29.788 29.700 -0.061 0.000 0.772 80 E HN 0.565 nan 8.360 nan 0.000 0.491 81 V N -3.156 116.707 119.914 -0.085 0.000 3.398 81 V HA 0.263 4.382 4.120 -0.000 0.000 0.298 81 V C 0.173 176.200 176.094 -0.111 0.000 1.496 81 V CA -0.542 61.698 62.300 -0.100 0.000 1.044 81 V CB 0.750 32.497 31.823 -0.126 0.000 0.880 81 V HN -0.167 nan 8.190 nan 0.000 0.443 82 V N 0.903 120.751 119.914 -0.110 0.000 2.638 82 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 82 V C 0.293 176.343 176.094 -0.074 0.000 1.052 82 V CA -0.054 62.197 62.300 -0.082 0.000 0.885 82 V CB 1.771 33.536 31.823 -0.097 0.000 0.999 82 V HN 0.378 nan 8.190 nan 0.000 0.424 83 S N 2.553 118.226 115.700 -0.044 0.000 2.568 83 S HA 0.112 4.581 4.470 -0.000 0.000 0.282 83 S C 1.162 175.762 174.600 -0.001 0.000 1.338 83 S CA 0.441 58.622 58.200 -0.030 0.000 1.045 83 S CB 0.886 64.070 63.200 -0.027 0.000 0.873 83 S HN 1.074 nan 8.310 nan 0.000 0.516 84 T N 1.123 115.683 114.554 0.009 0.000 3.145 84 T HA 0.198 4.548 4.350 -0.000 0.000 0.255 84 T C 0.307 175.069 174.700 0.103 0.000 1.039 84 T CA -0.378 61.759 62.100 0.062 0.000 0.928 84 T CB -0.550 68.344 68.868 0.043 0.000 1.029 84 T HN 0.505 nan 8.240 nan 0.000 0.554 85 N N 0.988 119.734 118.700 0.077 0.000 3.083 85 N HA 0.247 4.987 4.740 -0.000 0.000 0.260 85 N C 0.236 175.812 175.510 0.110 0.000 1.163 85 N CA -1.249 51.850 53.050 0.082 0.000 1.060 85 N CB -0.524 37.983 38.487 0.033 0.000 1.345 85 N HN 0.260 nan 8.380 nan 0.000 0.515 86 F N 1.945 121.902 119.950 0.010 0.000 2.216 86 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 86 F C 1.760 177.564 175.800 0.007 0.000 1.085 86 F CA 1.281 59.287 58.000 0.011 0.000 1.326 86 F CB 0.328 39.347 39.000 0.031 0.000 1.027 86 F HN 0.375 nan 8.300 nan 0.000 0.497 87 R N -0.273 120.353 120.500 0.209 0.000 2.328 87 R HA -0.104 4.235 4.340 -0.000 0.000 0.207 87 R C 0.048 176.350 176.300 0.003 0.000 1.056 87 R CA 0.714 56.883 56.100 0.115 0.000 1.016 87 R CB -0.617 29.755 30.300 0.119 0.000 0.872 87 R HN 0.174 nan 8.270 nan 0.000 0.471 88 D N 0.487 120.867 120.400 -0.032 0.000 2.456 88 D HA 0.137 4.777 4.640 -0.000 0.000 0.219 88 D C 0.084 176.304 176.300 -0.134 0.000 1.126 88 D CA -0.312 53.651 54.000 -0.062 0.000 0.890 88 D CB 1.154 41.928 40.800 -0.044 0.000 1.025 88 D HN 0.083 nan 8.370 nan 0.000 0.511 89 A N 2.891 125.626 122.820 -0.142 0.000 2.327 89 A HA 0.042 4.361 4.320 -0.000 0.000 0.228 89 A C 1.788 179.281 177.584 -0.151 0.000 1.275 89 A CA 0.362 52.283 52.037 -0.193 0.000 0.875 89 A CB -0.449 18.451 19.000 -0.168 0.000 0.925 89 A HN 0.504 nan 8.150 nan 0.000 0.493 90 S N -1.368 114.260 115.700 -0.120 0.000 2.515 90 S HA 0.368 4.838 4.470 -0.000 0.000 0.231 90 S C 0.948 175.477 174.600 -0.118 0.000 0.987 90 S CA 0.658 58.798 58.200 -0.099 0.000 0.936 90 S CB -0.079 63.077 63.200 -0.073 0.000 0.766 90 S HN 1.062 nan 8.310 nan 0.000 0.528 91 G N 0.877 109.587 108.800 -0.150 0.000 2.619 91 G HA2 0.554 4.514 3.960 -0.000 0.000 0.305 91 G HA3 0.554 4.514 3.960 -0.000 0.000 0.305 91 G C -3.438 171.324 174.900 -0.230 0.000 1.330 91 G CA -1.172 43.824 45.100 -0.174 0.000 0.789 91 G HN 0.098 nan 8.290 nan 0.000 0.487 92 P HA 0.493 nan 4.420 nan 0.000 0.269 92 P C -0.396 176.794 177.300 -0.183 0.000 1.209 92 P CA 0.293 63.199 63.100 -0.323 0.000 0.776 92 P CB 1.657 33.038 31.700 -0.532 0.000 0.876 93 A N 2.474 125.210 122.820 -0.141 0.000 2.601 93 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 93 A C -0.836 176.874 177.584 0.210 0.000 1.075 93 A CA -0.773 51.256 52.037 -0.013 0.000 0.671 93 A CB 1.375 20.326 19.000 -0.081 0.000 1.277 93 A HN 0.666 nan 8.150 nan 0.000 0.417 94 M N 0.111 119.887 119.600 0.293 0.000 2.619 94 M HA 0.782 5.262 4.480 -0.000 0.000 0.297 94 M C -0.017 176.486 176.300 0.340 0.000 1.229 94 M CA -0.183 55.355 55.300 0.396 0.000 0.860 94 M CB 1.930 34.683 32.600 0.256 0.000 1.741 94 M HN 1.010 nan 8.290 nan 0.000 0.462 95 T N -1.552 113.116 114.554 0.190 0.000 2.770 95 T HA 0.432 4.781 4.350 -0.000 0.000 0.281 95 T C 0.133 174.939 174.700 0.175 0.000 0.981 95 T CA -0.670 61.445 62.100 0.026 0.000 0.955 95 T CB 0.905 69.660 68.868 -0.188 0.000 1.060 95 T HN 0.744 nan 8.240 nan 0.000 0.531 96 E N -0.228 120.018 120.200 0.075 0.000 2.351 96 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 96 E C -0.012 176.526 176.600 -0.103 0.000 1.188 96 E CA -0.575 55.835 56.400 0.018 0.000 0.940 96 E CB 0.992 30.688 29.700 -0.006 0.000 1.094 96 E HN 0.530 nan 8.360 nan 0.000 0.474 97 I N 0.881 121.258 120.570 -0.321 0.000 2.588 97 I HA 0.149 4.319 4.170 -0.000 0.000 0.283 97 I C 0.765 176.818 176.117 -0.107 0.000 1.119 97 I CA 0.314 61.494 61.300 -0.200 0.000 1.419 97 I CB 0.759 38.578 38.000 -0.301 0.000 1.394 97 I HN 0.392 nan 8.210 nan 0.000 0.562 98 G N 4.673 113.435 108.800 -0.063 0.000 2.630 98 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 98 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 98 G C -1.150 173.683 174.900 -0.112 0.000 1.285 98 G CA -0.475 44.579 45.100 -0.077 0.000 0.958 98 G HN 0.578 nan 8.290 nan 0.000 0.479 99 E N 1.333 121.452 120.200 -0.136 0.000 2.121 99 E HA 0.181 4.530 4.350 -0.000 0.000 0.255 99 E C -0.404 176.030 176.600 -0.277 0.000 0.906 99 E CA -0.455 55.840 56.400 -0.176 0.000 0.745 99 E CB 1.401 31.030 29.700 -0.120 0.000 1.155 99 E HN 0.358 nan 8.360 nan 0.000 0.424 100 Q N 1.645 121.155 119.800 -0.483 0.000 2.199 100 Q HA 0.226 4.566 4.340 -0.000 0.000 0.232 100 Q C -1.721 173.838 176.000 -0.734 0.000 0.969 100 Q CA -1.991 53.295 55.803 -0.862 0.000 0.925 100 Q CB 0.419 28.083 28.738 -1.791 0.000 1.198 100 Q HN 0.168 nan 8.270 nan 0.000 0.494 101 P HA -0.152 nan 4.420 nan 0.000 0.216 101 P C 0.829 178.089 177.300 -0.065 0.000 1.150 101 P CA 1.546 64.534 63.100 -0.187 0.000 0.837 101 P CB -0.106 31.620 31.700 0.045 0.000 0.786 102 W N -1.104 120.240 121.300 0.072 0.000 3.180 102 W HA 0.503 5.162 4.660 -0.001 0.000 0.254 102 W C 0.445 177.062 176.519 0.164 0.000 1.318 102 W CA 0.419 57.830 57.345 0.109 0.000 1.608 102 W CB -0.368 29.152 29.460 0.100 0.000 1.124 102 W HN 0.002 nan 8.180 nan 0.000 0.694 103 G N 0.523 109.215 108.800 -0.181 0.000 2.359 103 G HA2 0.049 4.009 3.960 -0.000 0.000 0.314 103 G HA3 0.049 4.009 3.960 -0.000 0.000 0.314 103 G C -1.637 173.163 174.900 -0.166 0.000 1.364 103 G CA -1.362 43.711 45.100 -0.045 0.000 0.978 103 G HN 0.269 nan 8.290 nan 0.000 0.615 104 R N 0.564 121.023 120.500 -0.069 0.000 2.347 104 R HA 0.572 4.911 4.340 -0.000 0.000 0.304 104 R C 0.381 176.652 176.300 -0.049 0.000 1.072 104 R CA 0.441 56.498 56.100 -0.072 0.000 0.980 104 R CB 0.356 30.636 30.300 -0.034 0.000 0.986 104 R HN 0.810 nan 8.270 nan 0.000 0.448 105 E N 3.545 123.725 120.200 -0.034 0.000 2.423 105 E HA 0.381 4.730 4.350 -0.000 0.000 0.280 105 E C -1.457 175.190 176.600 0.079 0.000 1.030 105 E CA -1.013 55.384 56.400 -0.004 0.000 0.812 105 E CB 0.933 30.668 29.700 0.058 0.000 1.313 105 E HN 0.386 nan 8.360 nan 0.000 0.456 106 F N -0.451 119.530 119.950 0.052 0.000 2.640 106 F HA 0.965 5.491 4.527 -0.000 0.000 0.324 106 F C -1.208 174.625 175.800 0.055 0.000 1.077 106 F CA -1.036 56.987 58.000 0.037 0.000 0.965 106 F CB 1.520 40.574 39.000 0.091 0.000 1.351 106 F HN 0.712 nan 8.300 nan 0.000 0.487 107 A N 1.745 124.672 122.820 0.179 0.000 2.413 107 A HA 0.835 5.155 4.320 -0.000 0.000 0.307 107 A C -2.057 175.703 177.584 0.294 0.000 1.087 107 A CA -0.889 51.081 52.037 -0.111 0.000 0.750 107 A CB 1.765 20.331 19.000 -0.724 0.000 1.296 107 A HN 1.165 nan 8.150 nan 0.000 0.423 108 L N 1.239 122.666 121.223 0.341 0.000 2.410 108 L HA 0.678 5.018 4.340 -0.000 0.000 0.270 108 L C -0.289 176.764 176.870 0.306 0.000 0.983 108 L CA -0.580 54.509 54.840 0.416 0.000 0.822 108 L CB 1.606 43.929 42.059 0.440 0.000 1.285 108 L HN 0.845 nan 8.230 nan 0.000 0.409 109 R N 3.283 123.928 120.500 0.242 0.000 2.229 109 R HA 0.297 4.637 4.340 -0.000 0.000 0.328 109 R C -0.892 175.313 176.300 -0.157 0.000 1.009 109 R CA -0.598 55.517 56.100 0.026 0.000 0.864 109 R CB 0.843 31.014 30.300 -0.215 0.000 1.085 109 R HN 0.783 nan 8.270 nan 0.000 0.453 110 D N 4.578 124.871 120.400 -0.178 0.000 2.451 110 D HA 0.187 4.827 4.640 -0.000 0.000 0.259 110 D C -1.869 174.090 176.300 -0.567 0.000 1.201 110 D CA -2.093 51.572 54.000 -0.559 0.000 1.028 110 D CB 0.405 41.058 40.800 -0.245 0.000 1.095 110 D HN 0.202 nan 8.370 nan 0.000 0.539 111 P HA -0.025 nan 4.420 nan 0.000 0.219 111 P C 0.961 178.110 177.300 -0.252 0.000 1.146 111 P CA 2.183 65.005 63.100 -0.462 0.000 0.808 111 P CB -0.019 31.419 31.700 -0.437 0.000 0.779 112 A N -1.348 121.360 122.820 -0.186 0.000 2.119 112 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 112 A C 1.806 179.339 177.584 -0.085 0.000 1.152 112 A CA 1.293 53.272 52.037 -0.097 0.000 0.708 112 A CB -1.036 17.938 19.000 -0.044 0.000 0.805 112 A HN 0.268 nan 8.150 nan 0.000 0.460 113 G N -1.236 107.501 108.800 -0.106 0.000 2.211 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 113 G C -0.001 174.883 174.900 -0.026 0.000 0.997 113 G CA -0.061 44.991 45.100 -0.079 0.000 0.652 113 G HN 0.451 nan 8.290 nan 0.000 0.500 114 N N -0.051 118.652 118.700 0.006 0.000 2.453 114 N HA 0.322 5.061 4.740 -0.000 0.000 0.253 114 N C -0.365 175.196 175.510 0.085 0.000 1.252 114 N CA 0.733 53.813 53.050 0.051 0.000 0.917 114 N CB 1.614 40.144 38.487 0.072 0.000 1.117 114 N HN 0.282 nan 8.380 nan 0.000 0.442 115 C N 2.593 121.950 119.300 0.096 0.000 2.293 115 C HA 0.444 4.904 4.460 -0.000 0.000 0.323 115 C C -0.336 174.685 174.990 0.051 0.000 1.240 115 C CA -0.441 58.644 59.018 0.111 0.000 1.497 115 C CB -0.758 27.074 27.740 0.153 0.000 2.171 115 C HN 0.381 nan 8.230 nan 0.000 0.465 116 V N 7.351 127.298 119.914 0.054 0.000 2.417 116 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 116 V C 0.002 175.875 176.094 -0.368 0.000 1.024 116 V CA -0.453 61.780 62.300 -0.111 0.000 0.861 116 V CB 1.106 32.991 31.823 0.103 0.000 0.985 116 V HN 0.786 nan 8.190 nan 0.000 0.436 117 H N 4.374 122.899 119.070 -0.909 0.000 2.489 117 H HA 0.452 5.008 4.556 -0.000 0.000 0.322 117 H C -1.307 173.375 175.328 -1.077 0.000 1.091 117 H CA -0.217 55.246 56.048 -0.976 0.000 1.291 117 H CB 1.546 30.268 29.762 -1.733 0.000 1.436 117 H HN 0.473 nan 8.280 nan 0.000 0.480 118 F N 2.018 121.618 119.950 -0.584 0.000 2.449 118 F HA 0.274 4.800 4.527 -0.000 0.000 0.342 118 F C -0.032 175.444 175.800 -0.541 0.000 1.127 118 F CA -0.713 56.942 58.000 -0.575 0.000 0.975 118 F CB 1.477 39.967 39.000 -0.850 0.000 1.146 118 F HN 0.140 nan 8.300 nan 0.000 0.444 119 V N 2.922 122.573 119.914 -0.440 0.000 2.555 119 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 119 V C 0.033 175.922 176.094 -0.343 0.000 1.038 119 V CA -1.266 60.760 62.300 -0.457 0.000 0.887 119 V CB 1.675 32.975 31.823 -0.871 0.000 0.991 119 V HN 0.871 nan 8.190 nan 0.000 0.434 120 A N 3.464 126.226 122.820 -0.097 0.000 2.488 120 A HA 0.332 4.651 4.320 -0.000 0.000 0.249 120 A C 0.409 178.100 177.584 0.179 0.000 1.083 120 A CA -0.002 52.059 52.037 0.039 0.000 0.768 120 A CB -0.052 18.978 19.000 0.050 0.000 1.017 120 A HN 0.902 nan 8.150 nan 0.000 0.496 121 E N 0.000 120.358 120.200 0.263 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.613 56.400 0.355 0.000 0.976 121 E CB 0.000 29.856 29.700 0.259 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440