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 1xrk_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLTSAVPVL TARDVAEAVE FWTDRLGFSR VFVEDDFAGV VRDDVTLFIS DATA SEQUENCE AVQDQVVPDN TQAWVWVRGL DELYAEWSEV VSTNFRDASG PAMTEIVEQP DATA SEQUENCE WGREFALRDP AGNCVHFVAE E 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 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 K N 0.947 121.349 120.400 0.003 0.000 2.507 3 K HA 0.596 8.275 4.320 5.597 0.000 0.251 3 K C -1.772 174.831 176.600 0.005 0.000 0.943 3 K CA -0.748 55.541 56.287 0.003 0.000 0.794 3 K CB 1.094 33.595 32.500 0.002 0.000 1.188 3 K HN 0.523 nan 8.250 nan 0.000 0.428 4 L N 4.142 125.368 121.223 0.004 0.000 2.325 4 L HA 0.191 7.889 4.340 5.597 0.000 0.284 4 L C 1.440 178.315 176.870 0.007 0.000 1.089 4 L CA 0.349 55.193 54.840 0.007 0.000 0.836 4 L CB 1.071 43.133 42.059 0.006 0.000 1.184 4 L HN 0.876 nan 8.230 nan 0.000 0.444 5 T N -2.300 112.261 114.554 0.011 0.000 3.042 5 T HA 0.260 7.968 4.350 5.597 0.000 0.245 5 T C 0.666 175.374 174.700 0.014 0.000 1.029 5 T CA 0.523 62.630 62.100 0.011 0.000 1.120 5 T CB 0.259 69.135 68.868 0.014 0.000 0.917 5 T HN 0.550 nan 8.240 nan 0.000 0.467 6 S N -0.159 115.551 115.700 0.017 0.000 2.643 6 S HA 0.802 8.630 4.470 5.597 0.000 0.270 6 S C -1.575 173.032 174.600 0.012 0.000 1.166 6 S CA -0.647 57.565 58.200 0.019 0.000 0.815 6 S CB 1.390 64.603 63.200 0.022 0.000 1.139 6 S HN 1.012 nan 8.310 nan 0.000 0.472 7 A N 0.231 123.054 122.820 0.005 0.000 2.498 7 A HA 0.835 8.513 4.320 5.597 0.000 0.298 7 A C -1.423 176.124 177.584 -0.061 0.000 1.075 7 A CA -0.823 51.204 52.037 -0.015 0.000 0.714 7 A CB 1.881 20.882 19.000 0.002 0.000 1.299 7 A HN 1.355 nan 8.150 nan 0.000 0.407 8 V N 3.114 122.954 119.914 -0.124 0.000 2.380 8 V HA 0.392 7.870 4.120 5.597 0.000 0.286 8 V C -2.351 173.617 176.094 -0.210 0.000 1.015 8 V CA -1.246 60.892 62.300 -0.270 0.000 0.834 8 V CB 1.192 32.647 31.823 -0.615 0.000 1.009 8 V HN 0.860 nan 8.190 nan 0.000 0.428 9 P HA 0.228 nan 4.420 nan 0.000 0.269 9 P C -0.771 176.466 177.300 -0.105 0.000 1.209 9 P CA -0.108 62.932 63.100 -0.099 0.000 0.776 9 P CB 0.672 32.313 31.700 -0.098 0.000 0.876 10 V N 3.822 123.726 119.914 -0.017 0.000 2.313 10 V HA 0.223 7.701 4.120 5.597 0.000 0.278 10 V C 0.423 176.496 176.094 -0.036 0.000 1.017 10 V CA -0.576 61.739 62.300 0.024 0.000 0.823 10 V CB 0.586 32.509 31.823 0.167 0.000 1.010 10 V HN 0.398 nan 8.190 nan 0.000 0.443 11 L N 4.282 125.432 121.223 -0.123 0.000 2.464 11 L HA 0.529 8.228 4.340 5.597 0.000 0.264 11 L C 0.845 177.670 176.870 -0.076 0.000 1.199 11 L CA 0.018 54.786 54.840 -0.119 0.000 0.818 11 L CB 1.050 42.975 42.059 -0.223 0.000 1.102 11 L HN 0.759 nan 8.230 nan 0.000 0.473 12 T N -1.066 113.466 114.554 -0.037 0.000 2.924 12 T HA 0.860 8.568 4.350 5.597 0.000 0.291 12 T C -0.642 174.047 174.700 -0.018 0.000 1.045 12 T CA -0.785 61.305 62.100 -0.017 0.000 1.015 12 T CB 2.269 71.142 68.868 0.010 0.000 1.103 12 T HN 0.830 nan 8.240 nan 0.000 0.496 13 A N 1.101 123.913 122.820 -0.013 0.000 2.566 13 A HA 0.625 8.304 4.320 5.597 0.000 0.297 13 A C 0.693 178.273 177.584 -0.006 0.000 1.059 13 A CA -0.955 51.074 52.037 -0.014 0.000 0.691 13 A CB 1.364 20.353 19.000 -0.017 0.000 1.282 13 A HN 0.807 nan 8.150 nan 0.000 0.401 14 R N 0.110 120.604 120.500 -0.010 0.000 2.115 14 R HA -0.031 7.668 4.340 5.597 0.000 0.226 14 R C -0.448 175.849 176.300 -0.004 0.000 1.100 14 R CA 1.231 57.327 56.100 -0.006 0.000 0.980 14 R CB 0.290 30.583 30.300 -0.011 0.000 0.875 14 R HN 0.687 nan 8.270 nan 0.000 0.445 15 D N 0.207 120.601 120.400 -0.009 0.000 2.446 15 D HA 0.088 8.086 4.640 5.597 0.000 0.251 15 D C 0.838 177.136 176.300 -0.003 0.000 1.137 15 D CA -0.235 53.762 54.000 -0.005 0.000 0.890 15 D CB 1.550 42.344 40.800 -0.011 0.000 1.071 15 D HN -0.267 nan 8.370 nan 0.000 0.528 16 V N 3.348 123.262 119.914 -0.001 0.000 2.358 16 V HA -0.189 7.289 4.120 5.597 0.000 0.246 16 V C 2.524 178.617 176.094 -0.001 0.000 1.047 16 V CA 2.106 64.400 62.300 -0.010 0.000 1.035 16 V CB -0.608 31.206 31.823 -0.014 0.000 0.658 16 V HN 0.644 nan 8.190 nan 0.000 0.452 17 A N -0.196 122.628 122.820 0.008 0.000 1.883 17 A HA -0.315 7.363 4.320 5.597 0.000 0.217 17 A C 2.318 179.919 177.584 0.028 0.000 1.186 17 A CA 2.198 54.245 52.037 0.015 0.000 0.624 17 A CB -0.592 18.417 19.000 0.015 0.000 0.822 17 A HN 0.643 nan 8.150 nan 0.000 0.444 18 E N -0.075 120.139 120.200 0.023 0.000 2.077 18 E HA -0.152 7.556 4.350 5.597 0.000 0.193 18 E C 2.126 178.768 176.600 0.070 0.000 0.989 18 E CA 1.151 57.569 56.400 0.030 0.000 0.800 18 E CB -0.282 29.419 29.700 0.001 0.000 0.746 18 E HN 0.524 nan 8.360 nan 0.000 0.452 19 A N 0.719 123.581 122.820 0.071 0.000 1.877 19 A HA -0.131 7.547 4.320 5.597 0.000 0.216 19 A C 2.444 180.186 177.584 0.264 0.000 1.186 19 A CA 1.499 53.635 52.037 0.166 0.000 0.620 19 A CB -0.743 18.321 19.000 0.106 0.000 0.822 19 A HN 0.230 nan 8.150 nan 0.000 0.443 20 V N -0.228 119.761 119.914 0.126 0.000 2.343 20 V HA -0.241 7.237 4.120 5.597 0.000 0.247 20 V C 2.716 178.885 176.094 0.126 0.000 1.051 20 V CA 2.361 64.722 62.300 0.101 0.000 1.036 20 V CB -0.864 30.969 31.823 0.017 0.000 0.654 20 V HN 0.763 nan 8.190 nan 0.000 0.451 21 E N -0.476 119.783 120.200 0.099 0.000 2.110 21 E HA -0.274 7.434 4.350 5.597 0.000 0.193 21 E C 1.952 178.590 176.600 0.063 0.000 0.988 21 E CA 1.768 58.209 56.400 0.068 0.000 0.804 21 E CB -0.508 29.224 29.700 0.053 0.000 0.745 21 E HN 0.716 nan 8.360 nan 0.000 0.458 22 F N -0.813 119.097 119.950 -0.066 0.000 2.084 22 F HA -0.015 7.859 4.527 5.578 0.000 0.296 22 F C 1.929 177.556 175.800 -0.289 0.000 1.111 22 F CA 2.002 59.879 58.000 -0.206 0.000 1.224 22 F CB -0.587 38.246 39.000 -0.278 0.000 0.991 22 F HN 0.227 nan 8.300 nan 0.000 0.471 23 W N 0.885 122.124 121.300 -0.103 0.000 2.392 23 W HA -0.137 7.897 4.660 5.624 0.000 0.279 23 W C 2.720 179.138 176.519 -0.168 0.000 1.225 23 W CA 2.174 59.347 57.345 -0.285 0.000 1.233 23 W CB -0.776 28.502 29.460 -0.304 0.000 1.122 23 W HN 0.182 nan 8.180 nan 0.000 0.561 24 T N -3.900 110.702 114.554 0.080 0.000 2.898 24 T HA -0.053 7.655 4.350 5.597 0.000 0.241 24 T C 1.357 176.059 174.700 0.003 0.000 1.024 24 T CA 1.209 63.373 62.100 0.106 0.000 1.174 24 T CB -0.714 68.216 68.868 0.103 0.000 0.873 24 T HN -0.196 nan 8.240 nan 0.000 0.422 25 D N 0.986 121.356 120.400 -0.050 0.000 2.144 25 D HA 0.027 8.026 4.640 5.597 0.000 0.200 25 D C 2.324 178.525 176.300 -0.165 0.000 0.978 25 D CA 0.923 54.878 54.000 -0.076 0.000 0.833 25 D CB -0.160 40.607 40.800 -0.055 0.000 0.961 25 D HN 0.275 nan 8.370 nan 0.000 0.470 26 R N -0.112 120.181 120.500 -0.345 0.000 2.075 26 R HA 0.198 7.897 4.340 5.597 0.000 0.220 26 R C 1.915 177.876 176.300 -0.564 0.000 1.118 26 R CA 0.587 56.371 56.100 -0.526 0.000 0.986 26 R CB 0.032 29.784 30.300 -0.914 0.000 0.884 26 R HN 0.089 nan 8.270 nan 0.000 0.439 27 L N -0.999 119.831 121.223 -0.654 0.000 2.640 27 L HA 0.368 8.067 4.340 5.597 0.000 0.230 27 L C 0.692 177.692 176.870 0.217 0.000 1.123 27 L CA 0.430 54.944 54.840 -0.544 0.000 0.900 27 L CB 0.668 42.079 42.059 -1.079 0.000 1.146 27 L HN 0.588 nan 8.230 nan 0.000 0.484 28 G N 0.389 109.288 108.800 0.165 0.000 2.143 28 G HA2 -0.300 7.018 3.960 5.597 0.000 0.249 28 G HA3 -0.300 7.018 3.960 5.597 0.000 0.249 28 G C 0.177 175.234 174.900 0.262 0.000 0.981 28 G CA -0.242 44.986 45.100 0.213 0.000 0.665 28 G HN 0.217 nan 8.290 nan 0.000 0.528 29 F N 1.160 121.204 119.950 0.156 0.000 2.440 29 F HA 0.533 8.381 4.527 5.536 0.000 0.323 29 F C 1.231 177.096 175.800 0.108 0.000 1.192 29 F CA 0.170 58.274 58.000 0.173 0.000 1.252 29 F CB 1.061 40.203 39.000 0.237 0.000 1.214 29 F HN 0.071 nan 8.300 nan 0.000 0.578 30 S N 0.751 116.607 115.700 0.260 0.000 2.549 30 S HA 0.476 8.304 4.470 5.597 0.000 0.297 30 S C -0.466 174.227 174.600 0.155 0.000 1.115 30 S CA -0.942 57.355 58.200 0.162 0.000 1.059 30 S CB 1.428 64.694 63.200 0.109 0.000 1.046 30 S HN 0.407 nan 8.310 nan 0.000 0.506 31 R N 1.167 121.731 120.500 0.105 0.000 2.489 31 R HA 0.192 7.891 4.340 5.597 0.000 0.287 31 R C 0.546 176.896 176.300 0.083 0.000 1.053 31 R CA -0.176 55.964 56.100 0.066 0.000 1.036 31 R CB 0.261 30.590 30.300 0.049 0.000 0.966 31 R HN 0.422 nan 8.270 nan 0.000 0.432 32 V N 3.550 123.501 119.914 0.062 0.000 2.492 32 V HA 0.149 7.628 4.120 5.597 0.000 0.241 32 V C 0.208 176.460 176.094 0.263 0.000 1.041 32 V CA 0.954 63.355 62.300 0.168 0.000 1.057 32 V CB -0.324 31.651 31.823 0.253 0.000 0.711 32 V HN 0.732 nan 8.190 nan 0.000 0.468 33 F N -2.394 117.602 119.950 0.077 0.000 2.703 33 F HA 0.796 8.685 4.527 5.603 0.000 0.308 33 F C -1.553 174.269 175.800 0.037 0.000 1.126 33 F CA -1.263 56.768 58.000 0.051 0.000 0.959 33 F CB 1.395 40.421 39.000 0.043 0.000 1.297 33 F HN -0.311 nan 8.300 nan 0.000 0.441 34 V N 1.945 121.954 119.914 0.159 0.000 2.569 34 V HA 0.522 8.000 4.120 5.597 0.000 0.301 34 V C -0.714 175.479 176.094 0.166 0.000 1.044 34 V CA -0.553 61.785 62.300 0.062 0.000 0.874 34 V CB 1.542 33.374 31.823 0.015 0.000 1.002 34 V HN 0.906 nan 8.190 nan 0.000 0.424 35 E N 1.438 121.750 120.200 0.188 0.000 2.355 35 E HA 0.492 8.201 4.350 5.597 0.000 0.261 35 E C 1.096 177.760 176.600 0.108 0.000 0.943 35 E CA -0.035 56.461 56.400 0.159 0.000 0.806 35 E CB 1.447 31.270 29.700 0.204 0.000 1.286 35 E HN 0.670 nan 8.360 nan 0.000 0.424 36 D N 0.909 121.360 120.400 0.086 0.000 2.123 36 D HA -0.190 7.808 4.640 5.597 0.000 0.196 36 D C 1.033 177.375 176.300 0.071 0.000 0.992 36 D CA 1.977 56.015 54.000 0.063 0.000 0.833 36 D CB -0.466 nan 40.800 nan 0.000 0.954 36 D HN 0.545 nan 8.370 nan 0.000 0.455 37 D N -3.251 117.213 120.400 0.107 0.000 2.469 37 D HA 0.308 8.306 4.640 5.597 0.000 0.213 37 D C -0.387 176.051 176.300 0.230 0.000 1.135 37 D CA -0.504 53.571 54.000 0.126 0.000 0.834 37 D CB 0.052 40.915 40.800 0.106 0.000 1.009 37 D HN 0.464 nan 8.370 nan 0.000 0.507 38 F N 0.508 120.473 119.950 0.026 0.000 2.672 38 F HA 0.593 8.483 4.527 5.604 0.000 0.311 38 F C -1.812 174.000 175.800 0.019 0.000 1.113 38 F CA -0.685 57.332 58.000 0.030 0.000 0.996 38 F CB 1.750 40.784 39.000 0.056 0.000 1.286 38 F HN 0.048 nan 8.300 nan 0.000 0.441 39 A N 2.348 124.870 122.820 -0.497 0.000 2.606 39 A HA 0.884 8.562 4.320 5.597 0.000 0.293 39 A C -1.339 175.610 177.584 -1.058 0.000 1.082 39 A CA -0.317 51.312 52.037 -0.680 0.000 0.685 39 A CB 1.592 20.367 19.000 -0.375 0.000 1.284 39 A HN 1.403 nan 8.150 nan 0.000 0.408 40 G N -0.336 107.652 108.800 -1.353 0.000 2.617 40 G HA2 0.742 8.060 3.960 5.597 0.000 0.306 40 G HA3 0.742 8.060 3.960 5.597 0.000 0.306 40 G C -0.731 174.004 174.900 -0.276 0.000 1.360 40 G CA 0.024 44.758 45.100 -0.610 0.000 0.983 40 G HN 1.963 nan 8.290 nan 0.000 0.496 41 V N -0.474 119.402 119.914 -0.062 0.000 2.914 41 V HA 0.898 8.376 4.120 5.597 0.000 0.314 41 V C -0.848 175.419 176.094 0.288 0.000 1.084 41 V CA -1.217 61.139 62.300 0.093 0.000 0.963 41 V CB 1.476 33.332 31.823 0.055 0.000 1.025 41 V HN 0.966 nan 8.190 nan 0.000 0.432 42 V N 3.230 123.375 119.914 0.385 0.000 2.841 42 V HA 0.842 8.320 4.120 5.597 0.000 0.310 42 V C -0.723 175.413 176.094 0.070 0.000 1.090 42 V CA -0.593 61.883 62.300 0.293 0.000 0.930 42 V CB 2.112 34.032 31.823 0.162 0.000 1.014 42 V HN 1.269 nan 8.190 nan 0.000 0.425 43 R N 4.731 125.089 120.500 -0.236 0.000 2.533 43 R HA 0.480 8.178 4.340 5.597 0.000 0.288 43 R C -0.073 176.114 176.300 -0.189 0.000 1.039 43 R CA -0.069 55.769 56.100 -0.437 0.000 0.909 43 R CB 1.361 30.986 30.300 -1.126 0.000 1.195 43 R HN 0.964 nan 8.270 nan 0.000 0.438 44 D N 2.166 122.509 120.400 -0.095 0.000 3.771 44 D HA -0.266 7.732 4.640 5.597 0.000 0.145 44 D C -0.139 176.165 176.300 0.007 0.000 0.892 44 D CA 1.649 55.632 54.000 -0.029 0.000 1.080 44 D CB -0.376 40.413 40.800 -0.019 0.000 0.498 44 D HN 0.713 nan 8.370 nan 0.000 0.499 45 D N 0.386 120.804 120.400 0.030 0.000 2.339 45 D HA 0.199 8.197 4.640 5.597 0.000 0.217 45 D C -0.114 176.225 176.300 0.065 0.000 1.050 45 D CA 0.239 54.268 54.000 0.048 0.000 0.856 45 D CB 0.461 41.292 40.800 0.051 0.000 0.922 45 D HN -0.025 nan 8.370 nan 0.000 0.518 46 V N 1.036 120.997 119.914 0.078 0.000 2.370 46 V HA 0.276 7.754 4.120 5.597 0.000 0.283 46 V C 0.338 176.520 176.094 0.147 0.000 1.023 46 V CA -0.374 61.997 62.300 0.118 0.000 0.857 46 V CB 1.900 33.836 31.823 0.187 0.000 0.985 46 V HN -0.105 nan 8.190 nan 0.000 0.443 47 T N 6.880 121.480 114.554 0.077 0.000 2.824 47 T HA 0.691 8.399 4.350 5.597 0.000 0.280 47 T C -0.422 174.226 174.700 -0.087 0.000 0.995 47 T CA -0.314 61.812 62.100 0.045 0.000 1.009 47 T CB 1.008 69.869 68.868 -0.011 0.000 0.955 47 T HN 0.345 nan 8.240 nan 0.000 0.452 48 L N 3.298 124.463 121.223 -0.098 0.000 2.362 48 L HA 0.601 8.299 4.340 5.597 0.000 0.275 48 L C -0.799 175.966 176.870 -0.176 0.000 0.998 48 L CA -1.008 53.669 54.840 -0.271 0.000 0.820 48 L CB 1.197 42.960 42.059 -0.493 0.000 1.270 48 L HN 0.462 nan 8.230 nan 0.000 0.415 49 F N 2.941 122.738 119.950 -0.256 0.000 2.378 49 F HA 0.591 8.476 4.527 5.597 0.000 0.325 49 F C 0.333 175.828 175.800 -0.507 0.000 1.097 49 F CA -1.265 56.492 58.000 -0.405 0.000 1.079 49 F CB 1.175 40.001 39.000 -0.290 0.000 1.240 49 F HN 0.152 nan 8.300 nan 0.000 0.519 50 I N 1.029 121.309 120.570 -0.483 0.000 2.534 50 I HA 0.283 7.811 4.170 5.597 0.000 0.288 50 I C -0.661 175.174 176.117 -0.469 0.000 1.077 50 I CA -0.451 60.614 61.300 -0.391 0.000 1.051 50 I CB 2.084 39.899 38.000 -0.308 0.000 1.234 50 I HN 0.406 nan 8.210 nan 0.000 0.425 51 S N 4.220 119.797 115.700 -0.206 0.000 2.500 51 S HA 0.799 8.627 4.470 5.597 0.000 0.301 51 S C -0.277 174.350 174.600 0.046 0.000 1.092 51 S CA -0.471 57.736 58.200 0.012 0.000 1.030 51 S CB 1.531 64.862 63.200 0.219 0.000 1.031 51 S HN 0.682 nan 8.310 nan 0.000 0.483 52 A N 3.103 125.974 122.820 0.085 0.000 2.477 52 A HA 0.596 8.275 4.320 5.597 0.000 0.246 52 A C 0.215 177.832 177.584 0.055 0.000 1.078 52 A CA -0.140 51.930 52.037 0.056 0.000 0.770 52 A CB -0.218 18.818 19.000 0.060 0.000 1.011 52 A HN 1.502 nan 8.150 nan 0.000 0.494 53 V N 0.151 120.085 119.914 0.033 0.000 3.130 53 V HA 0.524 8.003 4.120 5.597 0.000 0.310 53 V C 0.289 176.394 176.094 0.018 0.000 1.158 53 V CA -0.708 61.609 62.300 0.029 0.000 1.029 53 V CB 1.797 33.636 31.823 0.026 0.000 1.057 53 V HN 0.809 nan 8.190 nan 0.000 0.436 54 Q N 0.173 119.982 119.800 0.016 0.000 2.250 54 Q HA 0.245 7.943 4.340 5.597 0.000 0.200 54 Q C -0.224 175.779 176.000 0.005 0.000 0.941 54 Q CA 0.980 56.789 55.803 0.010 0.000 0.872 54 Q CB 0.286 29.030 28.738 0.010 0.000 0.965 54 Q HN 0.885 nan 8.270 nan 0.000 0.480 55 D N 0.499 120.903 120.400 0.006 0.000 2.256 55 D HA 0.077 8.076 4.640 5.597 0.000 0.246 55 D C 0.530 176.831 176.300 0.000 0.000 1.042 55 D CA -0.263 53.739 54.000 0.003 0.000 0.841 55 D CB 1.964 42.767 40.800 0.005 0.000 1.223 55 D HN -0.131 nan 8.370 nan 0.000 0.470 56 Q N 1.391 121.188 119.800 -0.005 0.000 2.234 56 Q HA -0.115 7.583 4.340 5.597 0.000 0.206 56 Q C 1.647 177.643 176.000 -0.006 0.000 0.980 56 Q CA 1.032 56.828 55.803 -0.010 0.000 0.869 56 Q CB -0.319 28.409 28.738 -0.017 0.000 0.912 56 Q HN 0.448 nan 8.270 nan 0.000 0.436 57 V N -0.977 118.936 119.914 -0.001 0.000 2.469 57 V HA -0.221 7.258 4.120 5.597 0.000 0.251 57 V C 1.849 177.949 176.094 0.009 0.000 1.064 57 V CA 1.741 64.044 62.300 0.004 0.000 1.066 57 V CB -0.176 31.651 31.823 0.007 0.000 0.667 57 V HN 0.316 nan 8.190 nan 0.000 0.461 58 V N 1.009 120.928 119.914 0.009 0.000 2.255 58 V HA -0.059 7.420 4.120 5.597 0.000 0.243 58 V C 0.182 176.285 176.094 0.014 0.000 1.038 58 V CA 2.324 64.633 62.300 0.015 0.000 1.008 58 V CB -1.913 29.920 31.823 0.017 0.000 0.645 58 V HN 0.518 nan 8.190 nan 0.000 0.449 59 P HA -0.132 nan 4.420 nan 0.000 0.216 59 P C 0.877 178.182 177.300 0.008 0.000 1.150 59 P CA 1.423 64.525 63.100 0.004 0.000 0.837 59 P CB -0.152 31.543 31.700 -0.009 0.000 0.786 60 D N -1.132 119.270 120.400 0.003 0.000 2.384 60 D HA -0.071 7.927 4.640 5.597 0.000 0.222 60 D C 1.011 177.327 176.300 0.028 0.000 0.976 60 D CA 0.795 54.799 54.000 0.007 0.000 0.915 60 D CB -0.522 40.277 40.800 -0.002 0.000 0.896 60 D HN 0.264 nan 8.370 nan 0.000 0.523 61 N N -0.603 118.116 118.700 0.032 0.000 2.194 61 N HA 0.031 8.129 4.740 5.597 0.000 0.231 61 N C -0.499 175.041 175.510 0.050 0.000 1.247 61 N CA 0.069 53.145 53.050 0.044 0.000 0.884 61 N CB 1.350 39.859 38.487 0.035 0.000 1.146 61 N HN -0.065 nan 8.380 nan 0.000 0.516 62 T N 1.247 115.828 114.554 0.046 0.000 2.829 62 T HA 0.435 8.143 4.350 5.597 0.000 0.282 62 T C -0.001 174.735 174.700 0.060 0.000 0.990 62 T CA -0.184 61.944 62.100 0.046 0.000 1.028 62 T CB 2.106 70.991 68.868 0.028 0.000 0.951 62 T HN 0.026 nan 8.240 nan 0.000 0.460 63 Q N 0.576 120.421 119.800 0.075 0.000 2.495 63 Q HA 0.812 8.510 4.340 5.597 0.000 0.287 63 Q C -1.300 174.746 176.000 0.077 0.000 1.078 63 Q CA -1.201 54.654 55.803 0.086 0.000 0.793 63 Q CB 2.631 31.472 28.738 0.173 0.000 1.459 63 Q HN 0.773 nan 8.270 nan 0.000 0.422 64 A N 0.607 123.441 122.820 0.023 0.000 2.594 64 A HA 0.715 8.393 4.320 5.597 0.000 0.295 64 A C -2.157 175.396 177.584 -0.051 0.000 1.071 64 A CA -0.577 51.482 52.037 0.036 0.000 0.685 64 A CB 1.458 20.415 19.000 -0.071 0.000 1.285 64 A HN 0.602 nan 8.150 nan 0.000 0.405 65 W N 1.305 122.467 121.300 -0.231 0.000 2.666 65 W HA 0.604 8.643 4.660 5.632 0.000 0.334 65 W C -1.325 174.968 176.519 -0.377 0.000 1.051 65 W CA -0.489 56.649 57.345 -0.344 0.000 1.224 65 W CB 2.282 31.495 29.460 -0.411 0.000 1.405 65 W HN 0.549 nan 8.180 nan 0.000 0.513 66 V N 2.537 122.242 119.914 -0.348 0.000 2.577 66 V HA 0.288 7.766 4.120 5.597 0.000 0.303 66 V C -0.896 175.104 176.094 -0.158 0.000 1.042 66 V CA -0.816 61.353 62.300 -0.218 0.000 0.872 66 V CB 1.491 33.155 31.823 -0.265 0.000 0.998 66 V HN 0.438 nan 8.190 nan 0.000 0.423 67 W N 3.389 124.757 121.300 0.113 0.000 2.316 67 W HA 0.683 8.708 4.660 5.608 0.000 0.321 67 W C -0.329 176.273 176.519 0.140 0.000 1.203 67 W CA -0.391 57.030 57.345 0.128 0.000 1.214 67 W CB 1.440 30.959 29.460 0.099 0.000 1.169 67 W HN 0.321 nan 8.180 nan 0.000 0.561 68 V N 3.589 123.748 119.914 0.408 0.000 2.760 68 V HA 0.456 7.934 4.120 5.597 0.000 0.309 68 V C -0.325 175.899 176.094 0.217 0.000 1.077 68 V CA -1.575 60.887 62.300 0.271 0.000 0.910 68 V CB 1.923 33.889 31.823 0.238 0.000 1.008 68 V HN 0.447 nan 8.190 nan 0.000 0.424 69 R N 2.381 122.967 120.500 0.143 0.000 2.265 69 R HA 0.601 8.299 4.340 5.597 0.000 0.319 69 R C 0.762 177.102 176.300 0.066 0.000 1.006 69 R CA 0.206 56.364 56.100 0.097 0.000 0.880 69 R CB 1.404 31.743 30.300 0.065 0.000 1.077 69 R HN 1.210 nan 8.270 nan 0.000 0.454 70 G N 2.666 111.503 108.800 0.062 0.000 2.325 70 G HA2 -0.215 7.103 3.960 5.597 0.000 0.248 70 G HA3 -0.215 7.103 3.960 5.597 0.000 0.248 70 G C 0.300 175.227 174.900 0.045 0.000 1.108 70 G CA -0.238 44.884 45.100 0.036 0.000 0.881 70 G HN 0.581 nan 8.290 nan 0.000 0.494 71 L N -0.073 121.206 121.223 0.093 0.000 2.046 71 L HA 0.057 7.756 4.340 5.597 0.000 0.208 71 L C 2.331 179.282 176.870 0.135 0.000 1.077 71 L CA 2.861 57.795 54.840 0.157 0.000 0.747 71 L CB -0.169 42.008 42.059 0.197 0.000 0.896 71 L HN 0.319 nan 8.230 nan 0.000 0.432 72 D N -0.714 119.728 120.400 0.071 0.000 2.144 72 D HA -0.212 7.786 4.640 5.597 0.000 0.199 72 D C 2.091 178.408 176.300 0.027 0.000 0.984 72 D CA 1.205 55.231 54.000 0.043 0.000 0.834 72 D CB 0.034 40.843 40.800 0.014 0.000 0.955 72 D HN 0.510 nan 8.370 nan 0.000 0.465 73 E N -0.132 120.063 120.200 -0.009 0.000 2.072 73 E HA -0.151 7.558 4.350 5.597 0.000 0.191 73 E C 2.080 178.598 176.600 -0.138 0.000 0.985 73 E CA 0.373 56.739 56.400 -0.056 0.000 0.801 73 E CB -0.034 29.633 29.700 -0.054 0.000 0.750 73 E HN 0.114 nan 8.360 nan 0.000 0.452 74 L N 0.430 121.550 121.223 -0.173 0.000 2.017 74 L HA -0.185 7.514 4.340 5.597 0.000 0.208 74 L C 2.285 178.868 176.870 -0.478 0.000 1.073 74 L CA 1.776 56.361 54.840 -0.424 0.000 0.745 74 L CB -0.826 40.993 42.059 -0.399 0.000 0.894 74 L HN 0.230 nan 8.230 nan 0.000 0.432 75 Y N 0.025 120.099 120.300 -0.377 0.000 2.181 75 Y HA -0.252 7.653 4.550 5.593 0.000 0.288 75 Y C 2.372 178.091 175.900 -0.302 0.000 1.146 75 Y CA 1.855 59.649 58.100 -0.509 0.000 1.164 75 Y CB -0.483 37.682 38.460 -0.492 0.000 0.982 75 Y HN 0.271 nan 8.280 nan 0.000 0.515 76 A N 0.046 122.799 122.820 -0.112 0.000 1.902 76 A HA -0.251 7.427 4.320 5.597 0.000 0.217 76 A C 2.236 179.719 177.584 -0.168 0.000 1.181 76 A CA 1.888 53.858 52.037 -0.112 0.000 0.623 76 A CB -0.939 18.035 19.000 -0.044 0.000 0.818 76 A HN 0.649 nan 8.150 nan 0.000 0.443 77 E N -1.264 118.817 120.200 -0.199 0.000 2.038 77 E HA -0.231 7.477 4.350 5.597 0.000 0.195 77 E C 1.742 178.318 176.600 -0.040 0.000 1.000 77 E CA 1.549 57.858 56.400 -0.152 0.000 0.803 77 E CB -0.227 29.326 29.700 -0.247 0.000 0.750 77 E HN 0.769 nan 8.360 nan 0.000 0.448 78 W N 0.656 121.785 121.300 -0.285 0.000 2.519 78 W HA 0.081 4.704 4.660 -0.063 0.000 0.266 78 W C 2.440 178.730 176.519 -0.381 0.000 1.253 78 W CA 0.463 57.611 57.345 -0.329 0.000 1.274 78 W CB -0.776 28.470 29.460 -0.356 0.000 1.114 78 W HN 0.081 nan 8.180 nan 0.000 0.596 79 S N 0.173 115.702 115.700 -0.286 0.000 2.447 79 S HA -0.154 7.674 4.470 5.597 0.000 0.233 79 S C 1.440 175.943 174.600 -0.162 0.000 1.006 79 S CA 1.160 59.166 58.200 -0.325 0.000 0.957 79 S CB -0.151 62.793 63.200 -0.426 0.000 0.773 79 S HN 0.386 nan 8.310 nan 0.000 0.507 80 E N 0.530 120.663 120.200 -0.111 0.000 2.268 80 E HA -0.088 7.620 4.350 5.597 0.000 0.195 80 E C 1.553 178.112 176.600 -0.069 0.000 0.995 80 E CA 1.391 57.747 56.400 -0.072 0.000 0.836 80 E CB 0.061 29.731 29.700 -0.050 0.000 0.763 80 E HN 0.586 nan 8.360 nan 0.000 0.491 81 V N -3.709 116.156 119.914 -0.082 0.000 3.392 81 V HA 0.254 7.732 4.120 5.597 0.000 0.294 81 V C 0.112 176.139 176.094 -0.112 0.000 1.561 81 V CA -0.591 61.652 62.300 -0.095 0.000 1.056 81 V CB 0.755 32.509 31.823 -0.116 0.000 0.882 81 V HN -0.155 nan 8.190 nan 0.000 0.440 82 V N 1.008 120.853 119.914 -0.114 0.000 2.588 82 V HA 0.587 8.066 4.120 5.597 0.000 0.304 82 V C 0.453 176.503 176.094 -0.073 0.000 1.042 82 V CA -0.064 62.181 62.300 -0.092 0.000 0.877 82 V CB 1.708 33.459 31.823 -0.119 0.000 0.996 82 V HN 0.384 nan 8.190 nan 0.000 0.425 83 S N 2.541 118.217 115.700 -0.039 0.000 2.558 83 S HA 0.051 7.879 4.470 5.597 0.000 0.288 83 S C 1.113 175.716 174.600 0.004 0.000 1.318 83 S CA 0.502 58.688 58.200 -0.022 0.000 1.056 83 S CB 0.661 63.850 63.200 -0.017 0.000 0.853 83 S HN 1.114 nan 8.310 nan 0.000 0.505 84 T N 1.265 115.829 114.554 0.017 0.000 3.214 84 T HA 0.242 7.950 4.350 5.597 0.000 0.264 84 T C 0.124 174.887 174.700 0.105 0.000 1.012 84 T CA -0.533 61.609 62.100 0.070 0.000 0.901 84 T CB -0.494 68.413 68.868 0.064 0.000 1.070 84 T HN 0.463 nan 8.240 nan 0.000 0.561 85 N N 0.952 119.702 118.700 0.084 0.000 2.949 85 N HA 0.281 8.379 4.740 5.597 0.000 0.243 85 N C 0.146 175.723 175.510 0.110 0.000 1.113 85 N CA -1.353 51.748 53.050 0.086 0.000 0.980 85 N CB -0.208 38.300 38.487 0.035 0.000 1.256 85 N HN 0.236 nan 8.380 nan 0.000 0.508 86 F N 1.846 121.807 119.950 0.018 0.000 2.171 86 F HA -0.133 7.741 4.527 5.579 0.000 0.300 86 F C 2.043 177.848 175.800 0.008 0.000 1.090 86 F CA 1.143 59.153 58.000 0.017 0.000 1.293 86 F CB 0.340 39.361 39.000 0.035 0.000 1.013 86 F HN 0.260 nan 8.300 nan 0.000 0.486 87 R N -0.558 120.011 120.500 0.114 0.000 2.237 87 R HA -0.085 7.614 4.340 5.597 0.000 0.219 87 R C 0.234 176.497 176.300 -0.062 0.000 1.080 87 R CA 0.847 56.965 56.100 0.031 0.000 0.995 87 R CB -1.502 28.849 30.300 0.085 0.000 0.875 87 R HN 0.322 nan 8.270 nan 0.000 0.462 88 D N 0.234 120.589 120.400 -0.074 0.000 2.374 88 D HA 0.248 8.246 4.640 5.597 0.000 0.240 88 D C 0.593 176.800 176.300 -0.155 0.000 1.229 88 D CA -0.069 53.878 54.000 -0.088 0.000 0.895 88 D CB 1.036 41.802 40.800 -0.057 0.000 1.046 88 D HN 0.155 nan 8.370 nan 0.000 0.498 89 A N 2.899 125.624 122.820 -0.158 0.000 2.259 89 A HA 0.006 7.684 4.320 5.597 0.000 0.208 89 A C 1.834 179.328 177.584 -0.150 0.000 1.201 89 A CA 0.515 52.435 52.037 -0.194 0.000 0.824 89 A CB -0.340 18.559 19.000 -0.168 0.000 0.838 89 A HN 0.525 nan 8.150 nan 0.000 0.485 90 S N -1.371 114.259 115.700 -0.117 0.000 2.561 90 S HA 0.378 8.206 4.470 5.597 0.000 0.225 90 S C 0.916 175.452 174.600 -0.107 0.000 0.977 90 S CA 0.462 58.604 58.200 -0.096 0.000 0.926 90 S CB -0.078 63.079 63.200 -0.072 0.000 0.769 90 S HN 0.900 nan 8.310 nan 0.000 0.533 91 G N 1.086 109.807 108.800 -0.131 0.000 2.682 91 G HA2 0.597 7.915 3.960 5.597 0.000 0.290 91 G HA3 0.597 7.915 3.960 5.597 0.000 0.290 91 G C -3.435 171.354 174.900 -0.184 0.000 1.425 91 G CA -1.515 43.499 45.100 -0.143 0.000 0.807 91 G HN 0.068 nan 8.290 nan 0.000 0.482 92 P HA 0.509 nan 4.420 nan 0.000 0.272 92 P C -0.361 176.868 177.300 -0.117 0.000 1.223 92 P CA 0.161 63.117 63.100 -0.241 0.000 0.784 92 P CB 1.726 33.196 31.700 -0.383 0.000 0.923 93 A N 2.049 124.831 122.820 -0.063 0.000 2.566 93 A HA 0.730 8.408 4.320 5.597 0.000 0.290 93 A C -0.966 176.762 177.584 0.239 0.000 1.071 93 A CA -0.771 51.293 52.037 0.045 0.000 0.658 93 A CB 1.219 20.219 19.000 -0.001 0.000 1.285 93 A HN 0.632 nan 8.150 nan 0.000 0.427 94 M N -0.034 119.742 119.600 0.293 0.000 2.550 94 M HA 0.747 8.585 4.480 5.597 0.000 0.292 94 M C 0.030 176.522 176.300 0.320 0.000 1.221 94 M CA -0.243 55.283 55.300 0.377 0.000 0.873 94 M CB 1.815 34.575 32.600 0.267 0.000 1.727 94 M HN 1.019 nan 8.290 nan 0.000 0.459 95 T N -1.329 113.300 114.554 0.124 0.000 2.732 95 T HA 0.379 8.087 4.350 5.597 0.000 0.287 95 T C 0.101 174.894 174.700 0.156 0.000 0.993 95 T CA -0.483 61.611 62.100 -0.010 0.000 0.966 95 T CB 0.769 69.472 68.868 -0.275 0.000 1.047 95 T HN 0.788 nan 8.240 nan 0.000 0.527 96 E N -0.287 119.938 120.200 0.042 0.000 2.369 96 E HA 0.319 8.028 4.350 5.597 0.000 0.255 96 E C -0.132 176.379 176.600 -0.148 0.000 1.172 96 E CA -0.574 55.758 56.400 -0.113 0.000 0.932 96 E CB 0.633 30.266 29.700 -0.112 0.000 1.040 96 E HN 0.507 nan 8.360 nan 0.000 0.454 97 I N 1.897 122.251 120.570 -0.361 0.000 2.517 97 I HA 0.011 7.539 4.170 5.597 0.000 0.285 97 I C -0.434 175.623 176.117 -0.099 0.000 1.106 97 I CA -0.013 61.200 61.300 -0.145 0.000 1.402 97 I CB 0.313 38.192 38.000 -0.201 0.000 1.399 97 I HN 0.064 nan 8.210 nan 0.000 0.535 98 V N 6.329 126.215 119.914 -0.047 0.000 2.680 98 V HA 0.230 7.708 4.120 5.597 0.000 0.309 98 V C -0.060 175.975 176.094 -0.099 0.000 1.052 98 V CA -0.856 61.401 62.300 -0.071 0.000 0.908 98 V CB 1.981 33.766 31.823 -0.064 0.000 1.001 98 V HN 0.631 nan 8.190 nan 0.000 0.431 99 E N 3.757 123.889 120.200 -0.115 0.000 1.941 99 E HA 0.224 7.932 4.350 5.597 0.000 0.275 99 E C -0.459 175.995 176.600 -0.243 0.000 1.113 99 E CA -0.335 55.974 56.400 -0.151 0.000 0.878 99 E CB 0.568 30.207 29.700 -0.103 0.000 1.070 99 E HN 0.492 nan 8.360 nan 0.000 0.399 100 Q N 2.235 121.775 119.800 -0.433 0.000 2.256 100 Q HA 0.129 7.827 4.340 5.597 0.000 0.232 100 Q C -1.586 174.014 176.000 -0.668 0.000 0.965 100 Q CA -1.852 53.495 55.803 -0.760 0.000 0.908 100 Q CB 0.414 28.180 28.738 -1.620 0.000 1.209 100 Q HN 0.262 nan 8.270 nan 0.000 0.489 101 P HA -0.155 nan 4.420 nan 0.000 0.217 101 P C 0.813 178.085 177.300 -0.046 0.000 1.148 101 P CA 1.551 64.558 63.100 -0.155 0.000 0.828 101 P CB -0.063 31.664 31.700 0.045 0.000 0.783 102 W N -1.331 119.996 121.300 0.044 0.000 3.197 102 W HA 0.557 8.568 4.660 5.585 0.000 0.274 102 W C 0.377 176.957 176.519 0.101 0.000 1.297 102 W CA 0.481 57.860 57.345 0.056 0.000 1.662 102 W CB -0.115 29.359 29.460 0.023 0.000 1.106 102 W HN -0.031 nan 8.180 nan 0.000 0.663 103 G N 0.585 109.182 108.800 -0.339 0.000 2.321 103 G HA2 0.205 7.524 3.960 5.597 0.000 0.298 103 G HA3 0.205 7.524 3.960 5.597 0.000 0.298 103 G C -1.875 172.912 174.900 -0.190 0.000 1.385 103 G CA -1.464 43.590 45.100 -0.076 0.000 0.856 103 G HN 0.189 nan 8.290 nan 0.000 0.584 104 R N 0.563 121.054 120.500 -0.016 0.000 2.254 104 R HA 0.605 8.303 4.340 5.597 0.000 0.318 104 R C -0.062 176.270 176.300 0.053 0.000 1.031 104 R CA -0.131 55.961 56.100 -0.013 0.000 0.905 104 R CB 0.627 30.941 30.300 0.024 0.000 1.050 104 R HN 0.785 nan 8.270 nan 0.000 0.456 105 E N 3.701 123.930 120.200 0.048 0.000 2.407 105 E HA 0.314 8.023 4.350 5.597 0.000 0.279 105 E C -1.457 175.224 176.600 0.136 0.000 1.012 105 E CA -0.996 55.459 56.400 0.092 0.000 0.800 105 E CB 1.000 30.793 29.700 0.155 0.000 1.276 105 E HN 0.382 nan 8.360 nan 0.000 0.452 106 F N 0.093 120.106 119.950 0.104 0.000 2.579 106 F HA 0.945 8.511 4.527 5.065 0.000 0.324 106 F C -0.953 174.878 175.800 0.051 0.000 1.058 106 F CA -1.120 56.921 58.000 0.068 0.000 0.944 106 F CB 1.649 40.736 39.000 0.145 0.000 1.245 106 F HN 0.649 nan 8.300 nan 0.000 0.477 107 A N 3.032 125.898 122.820 0.076 0.000 2.350 107 A HA 0.769 8.447 4.320 5.597 0.000 0.324 107 A C -1.768 175.935 177.584 0.199 0.000 1.118 107 A CA -0.833 51.078 52.037 -0.209 0.000 0.783 107 A CB 1.410 19.998 19.000 -0.687 0.000 1.236 107 A HN 1.072 nan 8.150 nan 0.000 0.457 108 L N 2.148 123.545 121.223 0.290 0.000 2.356 108 L HA 0.648 8.347 4.340 5.597 0.000 0.277 108 L C -0.080 176.959 176.870 0.281 0.000 0.996 108 L CA -0.614 54.458 54.840 0.387 0.000 0.822 108 L CB 1.405 43.733 42.059 0.449 0.000 1.256 108 L HN 0.832 nan 8.230 nan 0.000 0.413 109 R N 3.497 124.152 120.500 0.259 0.000 2.255 109 R HA 0.279 7.977 4.340 5.597 0.000 0.326 109 R C -0.881 175.348 176.300 -0.117 0.000 0.986 109 R CA -0.640 55.501 56.100 0.068 0.000 0.847 109 R CB 0.807 31.062 30.300 -0.076 0.000 1.111 109 R HN 0.775 nan 8.270 nan 0.000 0.452 110 D N 4.683 124.981 120.400 -0.171 0.000 2.411 110 D HA 0.175 8.174 4.640 5.597 0.000 0.251 110 D C -1.837 174.127 176.300 -0.559 0.000 1.201 110 D CA -2.084 51.577 54.000 -0.565 0.000 0.996 110 D CB 0.409 41.026 40.800 -0.304 0.000 1.101 110 D HN 0.203 nan 8.370 nan 0.000 0.504 111 P HA -0.048 nan 4.420 nan 0.000 0.218 111 P C 0.999 178.148 177.300 -0.251 0.000 1.148 111 P CA 2.235 65.059 63.100 -0.459 0.000 0.822 111 P CB -0.038 31.394 31.700 -0.448 0.000 0.784 112 A N -1.269 121.435 122.820 -0.193 0.000 2.067 112 A HA 0.356 8.034 4.320 5.597 0.000 0.217 112 A C 1.799 179.333 177.584 -0.084 0.000 1.156 112 A CA 1.340 53.316 52.037 -0.101 0.000 0.683 112 A CB -1.038 17.931 19.000 -0.051 0.000 0.808 112 A HN 0.268 nan 8.150 nan 0.000 0.455 113 G N -1.228 107.513 108.800 -0.100 0.000 2.192 113 G HA2 -0.182 7.136 3.960 5.597 0.000 0.193 113 G HA3 -0.182 7.136 3.960 5.597 0.000 0.193 113 G C -0.126 174.760 174.900 -0.023 0.000 0.999 113 G CA -0.094 44.961 45.100 -0.075 0.000 0.659 113 G HN 0.435 nan 8.290 nan 0.000 0.503 114 N N 0.002 118.705 118.700 0.005 0.000 2.454 114 N HA 0.267 8.365 4.740 5.597 0.000 0.254 114 N C -0.230 175.326 175.510 0.076 0.000 1.228 114 N CA 0.777 53.857 53.050 0.050 0.000 0.900 114 N CB 1.601 40.134 38.487 0.077 0.000 1.089 114 N HN 0.289 nan 8.380 nan 0.000 0.449 115 C N 3.365 122.711 119.300 0.076 0.000 2.271 115 C HA 0.423 8.242 4.460 5.597 0.000 0.323 115 C C -0.261 174.728 174.990 -0.002 0.000 1.245 115 C CA -0.447 58.610 59.018 0.065 0.000 1.548 115 C CB -0.914 26.884 27.740 0.097 0.000 2.214 115 C HN 0.391 nan 8.230 nan 0.000 0.477 116 V N 7.695 127.606 119.914 -0.006 0.000 2.357 116 V HA 0.423 7.901 4.120 5.597 0.000 0.284 116 V C 0.042 175.907 176.094 -0.381 0.000 1.018 116 V CA -0.423 61.802 62.300 -0.126 0.000 0.841 116 V CB 0.950 32.855 31.823 0.138 0.000 0.991 116 V HN 0.791 nan 8.190 nan 0.000 0.437 117 H N 4.516 123.051 119.070 -0.891 0.000 2.473 117 H HA 0.446 8.368 4.556 5.609 0.000 0.327 117 H C -1.272 173.449 175.328 -1.013 0.000 1.105 117 H CA -0.213 55.261 56.048 -0.958 0.000 1.280 117 H CB 1.559 30.278 29.762 -1.738 0.000 1.450 117 H HN 0.478 nan 8.280 nan 0.000 0.492 118 F N 1.989 121.623 119.950 -0.525 0.000 2.427 118 F HA 0.260 8.512 4.527 6.208 0.000 0.348 118 F C -0.098 175.501 175.800 -0.336 0.000 1.125 118 F CA -0.744 56.970 58.000 -0.477 0.000 0.989 118 F CB 1.428 39.928 39.000 -0.833 0.000 1.165 118 F HN 0.145 nan 8.300 nan 0.000 0.442 119 V N 2.978 122.844 119.914 -0.080 0.000 2.555 119 V HA 0.712 8.191 4.120 5.597 0.000 0.302 119 V C 0.106 176.316 176.094 0.193 0.000 1.038 119 V CA -1.213 61.086 62.300 -0.002 0.000 0.887 119 V CB 1.589 33.262 31.823 -0.249 0.000 0.991 119 V HN 0.849 nan 8.190 nan 0.000 0.434 120 A N 3.463 126.430 122.820 0.244 0.000 2.440 120 A HA 0.358 8.037 4.320 5.597 0.000 0.251 120 A C 0.371 178.221 177.584 0.444 0.000 1.089 120 A CA -0.215 51.996 52.037 0.290 0.000 0.779 120 A CB -0.077 19.037 19.000 0.189 0.000 1.022 120 A HN 0.877 nan 8.150 nan 0.000 0.492 121 E N 1.164 121.595 120.200 0.385 0.000 2.415 121 E HA 0.347 8.056 4.350 5.597 0.000 0.262 121 E C 0.996 177.680 176.600 0.139 0.000 1.038 121 E CA 0.632 57.170 56.400 0.230 0.000 0.921 121 E CB 0.409 30.163 29.700 0.091 0.000 0.950 121 E HN 0.845 nan 8.360 nan 0.000 0.438 122 E N 0.000 120.240 120.200 0.066 0.000 2.725 122 E HA 0.000 7.708 4.350 5.597 0.000 0.291 122 E CA 0.000 56.429 56.400 0.048 0.000 0.976 122 E CB 0.000 nan 29.700 nan 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440