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 1bbh_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGLSPEEQIE TRQAGYEFMG WNMGKIKANL EGEYNAAQVE AAANVIAAIA DATA SEQUENCE NSGMGALYGP GTDKNVGDVK TRVKPEFFQN MEDVGKIARE FVGAANTLAE DATA SEQUENCE VAATGEAEAV KTAFGDVGAA CKSCHEKYRA K 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 G N 0.557 109.357 108.800 0.001 0.000 2.821 2 G HA2 0.499 4.459 3.960 -0.000 0.000 0.289 2 G HA3 0.499 4.459 3.960 -0.000 0.000 0.289 2 G C -0.255 174.645 174.900 -0.001 0.000 0.771 2 G CA 0.109 45.212 45.100 0.004 0.000 1.908 2 G HN 0.478 nan 8.290 nan 0.000 0.539 3 L N 1.742 122.963 121.223 -0.003 0.000 2.453 3 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 3 L C 1.373 178.237 176.870 -0.009 0.000 1.179 3 L CA -0.201 54.633 54.840 -0.010 0.000 0.813 3 L CB 1.205 43.253 42.059 -0.018 0.000 1.110 3 L HN 0.520 nan 8.230 nan 0.000 0.466 4 S N 1.596 117.288 115.700 -0.013 0.000 2.608 4 S HA 0.264 4.734 4.470 -0.000 0.000 0.261 4 S C -1.864 172.726 174.600 -0.016 0.000 1.314 4 S CA -0.806 57.386 58.200 -0.013 0.000 0.992 4 S CB 0.332 63.524 63.200 -0.014 0.000 0.935 4 S HN 0.515 nan 8.310 nan 0.000 0.564 5 P HA -0.100 nan 4.420 nan 0.000 0.216 5 P C 1.102 178.385 177.300 -0.028 0.000 1.153 5 P CA 1.409 64.497 63.100 -0.019 0.000 0.858 5 P CB -0.010 31.679 31.700 -0.019 0.000 0.789 6 E N -0.299 119.886 120.200 -0.025 0.000 2.051 6 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 6 E C 1.960 178.540 176.600 -0.033 0.000 0.991 6 E CA 1.265 57.649 56.400 -0.026 0.000 0.799 6 E CB -0.700 28.987 29.700 -0.021 0.000 0.748 6 E HN 0.406 nan 8.360 nan 0.000 0.449 7 E N 0.454 120.634 120.200 -0.033 0.000 2.106 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 7 E C 2.181 178.748 176.600 -0.055 0.000 0.984 7 E CA 0.924 57.300 56.400 -0.039 0.000 0.806 7 E CB -0.082 29.598 29.700 -0.033 0.000 0.750 7 E HN 0.326 nan 8.360 nan 0.000 0.458 8 Q N 0.429 120.193 119.800 -0.060 0.000 2.050 8 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 8 Q C 2.291 178.210 176.000 -0.134 0.000 0.980 8 Q CA 1.121 56.868 55.803 -0.094 0.000 0.840 8 Q CB -0.091 28.598 28.738 -0.082 0.000 0.898 8 Q HN 0.321 nan 8.270 nan 0.000 0.424 9 I N 0.769 121.277 120.570 -0.103 0.000 2.179 9 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 9 I C 2.122 178.194 176.117 -0.075 0.000 1.088 9 I CA 1.285 62.525 61.300 -0.099 0.000 1.357 9 I CB -0.242 37.727 38.000 -0.052 0.000 1.051 9 I HN 0.223 nan 8.210 nan 0.000 0.409 10 E N 0.309 120.475 120.200 -0.056 0.000 2.051 10 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 10 E C 2.166 178.733 176.600 -0.054 0.000 0.991 10 E CA 1.990 58.365 56.400 -0.041 0.000 0.799 10 E CB -0.157 29.521 29.700 -0.036 0.000 0.748 10 E HN 0.475 nan 8.360 nan 0.000 0.449 11 T N 1.256 115.764 114.554 -0.076 0.000 2.821 11 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 11 T C 1.865 176.485 174.700 -0.133 0.000 1.046 11 T CA 1.600 63.645 62.100 -0.091 0.000 1.139 11 T CB -0.227 68.587 68.868 -0.091 0.000 0.871 11 T HN 0.290 nan 8.240 nan 0.000 0.454 12 R N 1.518 121.910 120.500 -0.180 0.000 2.090 12 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 12 R C 2.272 178.445 176.300 -0.211 0.000 1.110 12 R CA 1.122 57.043 56.100 -0.298 0.000 0.973 12 R CB -0.473 29.602 30.300 -0.375 0.000 0.869 12 R HN 0.349 nan 8.270 nan 0.000 0.440 13 Q N 0.872 120.666 119.800 -0.010 0.000 2.084 13 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 13 Q C 2.383 178.440 176.000 0.096 0.000 0.978 13 Q CA 1.759 57.639 55.803 0.129 0.000 0.844 13 Q CB -0.187 28.596 28.738 0.076 0.000 0.898 13 Q HN 0.555 nan 8.270 nan 0.000 0.426 14 A N 0.834 123.666 122.820 0.021 0.000 1.902 14 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 14 A C 2.280 179.904 177.584 0.066 0.000 1.181 14 A CA 1.634 53.693 52.037 0.036 0.000 0.623 14 A CB -1.193 17.795 19.000 -0.020 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 G N -1.565 107.219 108.800 -0.026 0.000 2.418 15 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 15 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 15 G C 1.448 176.414 174.900 0.110 0.000 1.158 15 G CA 1.234 46.327 45.100 -0.011 0.000 0.771 15 G HN 0.502 nan 8.290 nan 0.000 0.545 16 Y N 0.604 120.989 120.300 0.143 0.000 2.200 16 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 16 Y C 2.757 178.753 175.900 0.160 0.000 1.137 16 Y CA 1.148 59.334 58.100 0.144 0.000 1.163 16 Y CB -0.562 37.963 38.460 0.108 0.000 0.988 16 Y HN 0.222 nan 8.280 nan 0.000 0.518 17 E N -0.420 119.971 120.200 0.319 0.000 2.077 17 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 17 E C 1.965 178.749 176.600 0.308 0.000 0.989 17 E CA 1.051 57.602 56.400 0.251 0.000 0.800 17 E CB -0.597 29.220 29.700 0.194 0.000 0.746 17 E HN 0.345 nan 8.360 nan 0.000 0.452 18 F N -0.038 120.020 119.950 0.180 0.000 2.259 18 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 18 F C 2.042 178.009 175.800 0.277 0.000 1.088 18 F CA 1.098 59.237 58.000 0.232 0.000 1.358 18 F CB -0.061 39.042 39.000 0.171 0.000 1.040 18 F HN 0.052 nan 8.300 nan 0.000 0.505 19 M N -0.795 119.000 119.600 0.325 0.000 2.175 19 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 19 M C 2.485 178.885 176.300 0.167 0.000 1.063 19 M CA 1.541 56.982 55.300 0.236 0.000 1.119 19 M CB -1.154 31.629 32.600 0.306 0.000 1.377 19 M HN 0.263 nan 8.290 nan 0.000 0.415 20 G N -0.442 108.474 108.800 0.193 0.000 2.418 20 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 20 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 20 G C 1.108 176.087 174.900 0.133 0.000 1.158 20 G CA 0.643 45.838 45.100 0.158 0.000 0.771 20 G HN 0.591 nan 8.290 nan 0.000 0.545 21 W N 2.024 123.281 121.300 -0.072 0.000 2.355 21 W HA -0.045 4.615 4.660 -0.000 0.000 0.309 21 W C 2.245 178.669 176.519 -0.158 0.000 1.206 21 W CA 1.432 58.691 57.345 -0.145 0.000 1.284 21 W CB -0.306 28.983 29.460 -0.285 0.000 1.145 21 W HN 0.131 nan 8.180 nan 0.000 0.502 22 N N -0.249 118.224 118.700 -0.378 0.000 2.188 22 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 22 N C 1.708 177.073 175.510 -0.242 0.000 1.018 22 N CA 1.737 54.489 53.050 -0.497 0.000 0.858 22 N CB -0.489 37.812 38.487 -0.311 0.000 0.989 22 N HN 0.192 nan 8.380 nan 0.000 0.426 23 M N 0.414 119.996 119.600 -0.030 0.000 2.086 23 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 23 M C 2.310 178.655 176.300 0.076 0.000 1.067 23 M CA 1.079 56.476 55.300 0.162 0.000 1.116 23 M CB -1.618 31.130 32.600 0.247 0.000 1.348 23 M HN 0.095 nan 8.290 nan 0.000 0.407 24 G N 0.324 109.120 108.800 -0.006 0.000 2.450 24 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 24 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 24 G C 1.800 176.610 174.900 -0.151 0.000 1.130 24 G CA 0.719 45.803 45.100 -0.028 0.000 0.760 24 G HN 0.446 nan 8.290 nan 0.000 0.557 25 K N -0.248 119.966 120.400 -0.310 0.000 2.103 25 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 25 K C 2.415 178.820 176.600 -0.326 0.000 1.052 25 K CA 0.620 56.694 56.287 -0.355 0.000 0.945 25 K CB -0.147 32.023 32.500 -0.550 0.000 0.722 25 K HN 0.324 nan 8.250 nan 0.000 0.443 26 I N 1.543 121.899 120.570 -0.358 0.000 2.252 26 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 26 I C 2.602 178.376 176.117 -0.572 0.000 1.102 26 I CA 1.201 62.212 61.300 -0.481 0.000 1.385 26 I CB -0.163 37.495 38.000 -0.571 0.000 1.064 26 I HN 0.133 nan 8.210 nan 0.000 0.414 27 K N 1.446 121.523 120.400 -0.539 0.000 2.057 27 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 27 K C 2.220 178.722 176.600 -0.163 0.000 1.049 27 K CA 1.549 57.646 56.287 -0.317 0.000 0.931 27 K CB -0.145 32.359 32.500 0.007 0.000 0.714 27 K HN 0.287 nan 8.250 nan 0.000 0.440 28 A N 1.810 124.548 122.820 -0.137 0.000 1.917 28 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 28 A C 1.861 179.388 177.584 -0.095 0.000 1.182 28 A CA 1.825 53.806 52.037 -0.092 0.000 0.633 28 A CB -0.668 18.277 19.000 -0.093 0.000 0.819 28 A HN 0.458 nan 8.150 nan 0.000 0.448 29 N N -0.386 118.224 118.700 -0.150 0.000 2.270 29 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 29 N C 1.659 177.184 175.510 0.025 0.000 1.016 29 N CA 1.170 54.145 53.050 -0.125 0.000 0.870 29 N CB -0.171 38.130 38.487 -0.310 0.000 0.979 29 N HN 0.489 nan 8.380 nan 0.000 0.431 30 L N 1.048 122.262 121.223 -0.014 0.000 2.179 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 30 L C 1.868 178.752 176.870 0.022 0.000 1.096 30 L CA 0.946 55.811 54.840 0.043 0.000 0.779 30 L CB -0.103 41.932 42.059 -0.040 0.000 0.922 30 L HN 0.095 nan 8.230 nan 0.000 0.443 31 E N -0.504 119.696 120.200 -0.001 0.000 2.318 31 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 31 E C 1.329 177.934 176.600 0.010 0.000 0.998 31 E CA 0.442 56.847 56.400 0.008 0.000 0.859 31 E CB 0.280 29.984 29.700 0.007 0.000 0.812 31 E HN 0.480 nan 8.360 nan 0.000 0.492 32 G N 0.537 109.342 108.800 0.007 0.000 3.271 32 G HA2 0.192 4.152 3.960 -0.000 0.000 0.174 32 G HA3 0.192 4.152 3.960 -0.000 0.000 0.174 32 G C -0.259 174.656 174.900 0.025 0.000 1.385 32 G CA -0.382 44.723 45.100 0.009 0.000 0.979 32 G HN -0.118 nan 8.290 nan 0.000 0.610 33 E N -0.559 119.656 120.200 0.025 0.000 2.195 33 E HA 0.308 4.658 4.350 -0.000 0.000 0.271 33 E C -1.615 175.029 176.600 0.073 0.000 0.923 33 E CA -0.784 55.649 56.400 0.055 0.000 0.790 33 E CB 2.025 31.747 29.700 0.037 0.000 1.155 33 E HN 0.355 nan 8.360 nan 0.000 0.402 34 Y N 3.026 123.299 120.300 -0.045 0.000 2.436 34 Y HA 0.049 4.599 4.550 -0.000 0.000 0.336 34 Y C 0.325 176.197 175.900 -0.047 0.000 1.049 34 Y CA 0.182 58.248 58.100 -0.055 0.000 1.294 34 Y CB 0.428 38.855 38.460 -0.054 0.000 1.179 34 Y HN 0.269 nan 8.280 nan 0.000 0.520 35 N N 5.101 123.666 118.700 -0.226 0.000 2.501 35 N HA 0.201 4.941 4.740 -0.000 0.000 0.245 35 N C 0.364 175.637 175.510 -0.395 0.000 0.974 35 N CA 0.411 53.346 53.050 -0.192 0.000 0.941 35 N CB 1.501 39.893 38.487 -0.158 0.000 1.122 35 N HN 0.920 nan 8.380 nan 0.000 0.507 36 A N 3.807 126.514 122.820 -0.189 0.000 1.940 36 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 36 A C 2.016 179.521 177.584 -0.133 0.000 1.176 36 A CA 2.026 53.993 52.037 -0.116 0.000 0.631 36 A CB -0.489 18.594 19.000 0.139 0.000 0.814 36 A HN 0.714 nan 8.150 nan 0.000 0.446 37 A N -1.119 121.642 122.820 -0.099 0.000 1.929 37 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 37 A C 2.106 179.622 177.584 -0.113 0.000 1.176 37 A CA 1.448 53.439 52.037 -0.076 0.000 0.628 37 A CB -0.441 18.531 19.000 -0.046 0.000 0.816 37 A HN 0.637 nan 8.150 nan 0.000 0.444 38 Q N -0.476 119.227 119.800 -0.162 0.000 2.079 38 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 38 Q C 2.111 177.968 176.000 -0.237 0.000 0.974 38 Q CA 1.628 57.318 55.803 -0.187 0.000 0.840 38 Q CB -0.260 28.351 28.738 -0.213 0.000 0.898 38 Q HN 0.492 nan 8.270 nan 0.000 0.430 39 V N 0.980 120.701 119.914 -0.322 0.000 2.358 39 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 39 V C 2.127 178.116 176.094 -0.175 0.000 1.047 39 V CA 1.986 64.098 62.300 -0.315 0.000 1.035 39 V CB -0.518 31.021 31.823 -0.473 0.000 0.658 39 V HN 0.408 nan 8.190 nan 0.000 0.452 40 E N 0.331 120.457 120.200 -0.123 0.000 2.077 40 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 40 E C 2.235 178.803 176.600 -0.053 0.000 0.989 40 E CA 1.399 57.763 56.400 -0.059 0.000 0.800 40 E CB -0.213 29.466 29.700 -0.035 0.000 0.746 40 E HN 0.568 nan 8.360 nan 0.000 0.452 41 A N 1.068 123.848 122.820 -0.067 0.000 1.898 41 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 41 A C 2.374 179.921 177.584 -0.061 0.000 1.181 41 A CA 1.686 53.696 52.037 -0.045 0.000 0.620 41 A CB -0.705 18.269 19.000 -0.043 0.000 0.819 41 A HN 0.409 nan 8.150 nan 0.000 0.442 42 A N -0.133 122.611 122.820 -0.128 0.000 1.902 42 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 42 A C 2.488 180.027 177.584 -0.074 0.000 1.181 42 A CA 2.004 53.942 52.037 -0.165 0.000 0.623 42 A CB -0.955 17.889 19.000 -0.260 0.000 0.818 42 A HN 1.015 nan 8.150 nan 0.000 0.443 43 A N 0.305 123.094 122.820 -0.052 0.000 1.898 43 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 43 A C 1.864 179.456 177.584 0.013 0.000 1.181 43 A CA 1.666 53.702 52.037 -0.003 0.000 0.620 43 A CB -0.845 18.155 19.000 -0.001 0.000 0.819 43 A HN 0.718 nan 8.150 nan 0.000 0.442 44 N N -0.310 118.394 118.700 0.008 0.000 2.309 44 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 44 N C 1.472 177.011 175.510 0.049 0.000 1.018 44 N CA 1.023 54.087 53.050 0.023 0.000 0.876 44 N CB -0.132 38.368 38.487 0.022 0.000 0.972 44 N HN 0.283 nan 8.380 nan 0.000 0.434 45 V N 1.630 121.585 119.914 0.068 0.000 2.307 45 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 45 V C 2.154 178.328 176.094 0.134 0.000 1.045 45 V CA 1.162 63.541 62.300 0.131 0.000 1.024 45 V CB -0.378 31.549 31.823 0.174 0.000 0.651 45 V HN 0.305 nan 8.190 nan 0.000 0.449 46 I N 0.828 121.461 120.570 0.106 0.000 2.163 46 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 46 I C 2.682 178.844 176.117 0.075 0.000 1.085 46 I CA 2.157 63.536 61.300 0.132 0.000 1.347 46 I CB -1.690 36.388 38.000 0.130 0.000 1.044 46 I HN 0.324 nan 8.210 nan 0.000 0.408 47 A N 0.728 123.560 122.820 0.021 0.000 1.897 47 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 47 A C 2.580 180.161 177.584 -0.005 0.000 1.181 47 A CA 1.735 53.752 52.037 -0.033 0.000 0.620 47 A CB -0.764 18.218 19.000 -0.029 0.000 0.821 47 A HN 0.404 nan 8.150 nan 0.000 0.443 48 A N 0.051 122.891 122.820 0.033 0.000 1.902 48 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 48 A C 2.097 179.715 177.584 0.058 0.000 1.181 48 A CA 1.604 53.666 52.037 0.041 0.000 0.623 48 A CB -0.582 18.451 19.000 0.056 0.000 0.818 48 A HN 0.501 nan 8.150 nan 0.000 0.443 49 I N -0.560 120.068 120.570 0.097 0.000 2.439 49 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 49 I C 2.909 179.107 176.117 0.135 0.000 1.139 49 I CA 0.786 62.157 61.300 0.119 0.000 1.438 49 I CB -0.365 37.740 38.000 0.174 0.000 1.085 49 I HN 0.353 nan 8.210 nan 0.000 0.427 50 A N 1.036 123.926 122.820 0.117 0.000 1.902 50 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 50 A C 1.871 179.472 177.584 0.029 0.000 1.181 50 A CA 1.612 53.685 52.037 0.060 0.000 0.623 50 A CB -0.580 18.203 19.000 -0.362 0.000 0.818 50 A HN 0.419 nan 8.150 nan 0.000 0.443 51 N N 0.396 119.096 118.700 0.000 0.000 2.434 51 N HA -0.039 4.701 4.740 -0.000 0.000 0.196 51 N C 1.194 176.721 175.510 0.028 0.000 1.183 51 N CA 0.920 53.974 53.050 0.007 0.000 0.849 51 N CB 0.052 38.533 38.487 -0.009 0.000 0.992 51 N HN 0.633 nan 8.380 nan 0.000 0.460 52 S N -0.786 114.941 115.700 0.045 0.000 2.593 52 S HA 0.178 4.648 4.470 -0.000 0.000 0.217 52 S C 1.209 175.831 174.600 0.036 0.000 0.966 52 S CA 0.207 58.428 58.200 0.035 0.000 0.914 52 S CB 0.092 63.312 63.200 0.033 0.000 0.776 52 S HN 0.285 nan 8.310 nan 0.000 0.523 53 G N 1.642 110.474 108.800 0.053 0.000 2.291 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.271 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.271 53 G C 0.338 175.280 174.900 0.070 0.000 1.099 53 G CA 0.313 45.449 45.100 0.060 0.000 0.919 53 G HN 0.492 nan 8.290 nan 0.000 0.496 54 M N 0.163 119.816 119.600 0.088 0.000 2.549 54 M HA 0.064 4.544 4.480 -0.000 0.000 0.260 54 M C 2.605 179.020 176.300 0.192 0.000 1.076 54 M CA 1.420 56.772 55.300 0.086 0.000 1.090 54 M CB -0.046 32.586 32.600 0.053 0.000 1.418 54 M HN 0.440 nan 8.290 nan 0.000 0.486 55 G N 0.452 109.375 108.800 0.206 0.000 2.462 55 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 55 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 55 G C 1.554 176.601 174.900 0.245 0.000 1.121 55 G CA 0.892 46.143 45.100 0.252 0.000 0.758 55 G HN 0.562 nan 8.290 nan 0.000 0.559 56 A N 0.096 123.005 122.820 0.149 0.000 2.225 56 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 56 A C 1.936 179.573 177.584 0.088 0.000 1.164 56 A CA 0.579 52.680 52.037 0.107 0.000 0.710 56 A CB -0.196 18.841 19.000 0.061 0.000 0.780 56 A HN 0.383 nan 8.150 nan 0.000 0.473 57 L N -1.759 119.505 121.223 0.069 0.000 2.741 57 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 57 L C -0.124 176.643 176.870 -0.173 0.000 1.178 57 L CA 0.015 54.805 54.840 -0.084 0.000 0.973 57 L CB -0.050 41.885 42.059 -0.206 0.000 1.255 57 L HN 0.402 nan 8.230 nan 0.000 0.498 58 Y N 0.149 120.514 120.300 0.109 0.000 2.617 58 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 58 Y C 1.333 177.421 175.900 0.313 0.000 0.946 58 Y CA -0.777 57.445 58.100 0.203 0.000 1.241 58 Y CB 0.505 39.045 38.460 0.133 0.000 1.226 58 Y HN 0.065 nan 8.280 nan 0.000 0.582 59 G N 0.989 109.954 108.800 0.275 0.000 2.653 59 G HA2 0.259 4.219 3.960 -0.000 0.000 0.265 59 G HA3 0.259 4.219 3.960 -0.000 0.000 0.265 59 G C -2.528 172.471 174.900 0.166 0.000 1.237 59 G CA -1.231 43.988 45.100 0.198 0.000 0.946 59 G HN 0.037 nan 8.290 nan 0.000 0.522 60 P HA 0.200 nan 4.420 nan 0.000 0.266 60 P C 0.878 178.161 177.300 -0.029 0.000 1.195 60 P CA 1.553 64.655 63.100 0.003 0.000 0.768 60 P CB 0.840 32.545 31.700 0.007 0.000 0.838 61 G N 1.654 110.401 108.800 -0.089 0.000 2.179 61 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 61 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 61 G C 0.917 175.769 174.900 -0.079 0.000 0.977 61 G CA 0.526 45.579 45.100 -0.079 0.000 0.641 61 G HN 0.563 nan 8.290 nan 0.000 0.533 62 T N 0.920 115.422 114.554 -0.086 0.000 3.145 62 T HA 0.211 4.561 4.350 -0.000 0.000 0.255 62 T C 1.703 176.407 174.700 0.007 0.000 1.039 62 T CA 0.854 62.949 62.100 -0.009 0.000 0.928 62 T CB -0.098 68.809 68.868 0.065 0.000 1.029 62 T HN 0.647 nan 8.240 nan 0.000 0.554 63 D N 0.531 120.808 120.400 -0.205 0.000 2.350 63 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 63 D C 0.491 176.773 176.300 -0.029 0.000 1.031 63 D CA 0.001 53.876 54.000 -0.208 0.000 0.861 63 D CB 0.445 40.813 40.800 -0.720 0.000 0.926 63 D HN 0.348 nan 8.370 nan 0.000 0.520 64 K N -0.427 119.952 120.400 -0.034 0.000 2.439 64 K HA 0.421 4.741 4.320 -0.000 0.000 0.260 64 K C -0.788 175.810 176.600 -0.003 0.000 1.032 64 K CA -1.003 55.280 56.287 -0.007 0.000 0.882 64 K CB -0.043 32.444 32.500 -0.022 0.000 1.420 64 K HN -0.374 nan 8.250 nan 0.000 0.455 65 N N -0.205 118.496 118.700 0.002 0.000 2.412 65 N HA 0.152 4.892 4.740 -0.000 0.000 0.254 65 N C -1.002 174.503 175.510 -0.008 0.000 1.232 65 N CA -0.206 52.843 53.050 -0.001 0.000 0.880 65 N CB 0.461 38.949 38.487 0.001 0.000 1.076 65 N HN 0.365 nan 8.380 nan 0.000 0.458 66 V N 2.038 121.947 119.914 -0.010 0.000 2.325 66 V HA 0.611 4.731 4.120 -0.000 0.000 0.280 66 V C 0.989 177.077 176.094 -0.011 0.000 1.016 66 V CA 0.190 62.482 62.300 -0.013 0.000 0.818 66 V CB 0.290 32.103 31.823 -0.016 0.000 1.019 66 V HN 0.987 nan 8.190 nan 0.000 0.434 67 G N 4.910 113.704 108.800 -0.010 0.000 2.523 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.271 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.271 67 G C -0.009 174.887 174.900 -0.007 0.000 1.146 67 G CA 0.350 45.444 45.100 -0.008 0.000 0.961 67 G HN 0.594 nan 8.290 nan 0.000 0.549 68 D N 1.098 121.494 120.400 -0.007 0.000 3.035 68 D HA 0.441 5.081 4.640 -0.000 0.000 0.290 68 D C -0.216 176.080 176.300 -0.006 0.000 1.360 68 D CA 0.188 54.184 54.000 -0.006 0.000 0.862 68 D CB 1.000 41.797 40.800 -0.005 0.000 1.078 68 D HN 0.328 nan 8.370 nan 0.000 0.487 69 V N 1.187 121.096 119.914 -0.007 0.000 2.376 69 V HA 0.216 4.336 4.120 -0.000 0.000 0.287 69 V C 0.267 176.359 176.094 -0.004 0.000 1.015 69 V CA -0.884 61.412 62.300 -0.008 0.000 0.834 69 V CB 2.528 34.343 31.823 -0.012 0.000 1.001 69 V HN -0.009 nan 8.190 nan 0.000 0.428 70 K N 2.635 123.034 120.400 -0.001 0.000 2.110 70 K HA 0.697 5.017 4.320 -0.000 0.000 0.263 70 K C -0.465 176.140 176.600 0.008 0.000 0.975 70 K CA -0.244 56.045 56.287 0.004 0.000 0.895 70 K CB 1.778 34.280 32.500 0.003 0.000 1.060 70 K HN 0.710 nan 8.250 nan 0.000 0.448 71 T N 1.749 116.313 114.554 0.016 0.000 2.900 71 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 71 T C -0.050 174.669 174.700 0.032 0.000 1.044 71 T CA -0.724 61.391 62.100 0.025 0.000 0.995 71 T CB 1.115 70.006 68.868 0.037 0.000 1.072 71 T HN 0.708 nan 8.240 nan 0.000 0.473 72 R N 2.280 122.798 120.500 0.030 0.000 2.432 72 R HA 0.242 4.582 4.340 -0.000 0.000 0.260 72 R C 0.371 176.699 176.300 0.047 0.000 0.935 72 R CA -0.210 55.904 56.100 0.023 0.000 1.080 72 R CB 0.604 30.898 30.300 -0.011 0.000 1.155 72 R HN 0.394 nan 8.270 nan 0.000 0.531 73 V N 2.898 122.859 119.914 0.079 0.000 2.572 73 V HA 0.061 4.181 4.120 -0.000 0.000 0.291 73 V C 0.161 176.361 176.094 0.175 0.000 1.039 73 V CA -0.210 62.156 62.300 0.109 0.000 1.055 73 V CB 0.678 32.560 31.823 0.098 0.000 0.969 73 V HN 0.079 nan 8.190 nan 0.000 0.482 74 K N 8.643 129.170 120.400 0.213 0.000 2.237 74 K HA 0.279 4.599 4.320 -0.000 0.000 0.270 74 K C -1.574 175.221 176.600 0.325 0.000 1.015 74 K CA -1.552 54.873 56.287 0.231 0.000 0.949 74 K CB 0.657 33.296 32.500 0.231 0.000 0.976 74 K HN 0.484 nan 8.250 nan 0.000 0.472 75 P HA -0.173 nan 4.420 nan 0.000 0.218 75 P C 0.583 178.099 177.300 0.361 0.000 1.148 75 P CA 1.382 64.675 63.100 0.322 0.000 0.822 75 P CB 0.341 32.148 31.700 0.178 0.000 0.784 76 E N -0.810 119.568 120.200 0.297 0.000 2.187 76 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 76 E C 1.736 178.476 176.600 0.234 0.000 1.004 76 E CA 0.992 57.565 56.400 0.288 0.000 0.813 76 E CB -1.063 28.836 29.700 0.331 0.000 0.736 76 E HN 0.234 nan 8.360 nan 0.000 0.468 77 F N -0.152 119.808 119.950 0.016 0.000 2.091 77 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 77 F C 1.586 177.080 175.800 -0.510 0.000 1.103 77 F CA 1.548 59.193 58.000 -0.592 0.000 1.228 77 F CB -0.209 38.416 39.000 -0.624 0.000 0.984 77 F HN -0.003 nan 8.300 nan 0.000 0.477 78 F N 0.108 120.122 119.950 0.108 0.000 2.456 78 F HA -0.061 4.466 4.527 0.000 0.000 0.298 78 F C 2.360 178.141 175.800 -0.031 0.000 1.104 78 F CA 0.930 58.968 58.000 0.062 0.000 1.435 78 F CB -0.662 38.424 39.000 0.143 0.000 1.078 78 F HN 0.047 nan 8.300 nan 0.000 0.546 79 Q N -0.416 119.460 119.800 0.127 0.000 2.269 79 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 79 Q C 0.525 176.509 176.000 -0.027 0.000 0.946 79 Q CA 0.664 56.504 55.803 0.063 0.000 0.877 79 Q CB 0.054 28.843 28.738 0.084 0.000 0.963 79 Q HN 0.337 nan 8.270 nan 0.000 0.472 80 N N 0.152 118.775 118.700 -0.128 0.000 2.635 80 N HA 0.119 4.859 4.740 -0.000 0.000 0.307 80 N C 0.405 175.721 175.510 -0.323 0.000 1.433 80 N CA -0.065 52.888 53.050 -0.162 0.000 0.973 80 N CB 0.614 39.072 38.487 -0.047 0.000 1.304 80 N HN 0.190 nan 8.380 nan 0.000 0.507 81 M N 0.402 119.825 119.600 -0.295 0.000 2.202 81 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 81 M C 1.640 177.795 176.300 -0.243 0.000 1.063 81 M CA 1.460 56.557 55.300 -0.338 0.000 1.097 81 M CB -0.553 31.921 32.600 -0.210 0.000 1.382 81 M HN 0.304 nan 8.290 nan 0.000 0.413 82 E N -0.391 119.720 120.200 -0.148 0.000 2.072 82 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 82 E C 1.623 178.163 176.600 -0.100 0.000 0.985 82 E CA 1.333 57.673 56.400 -0.100 0.000 0.801 82 E CB -0.149 29.515 29.700 -0.060 0.000 0.750 82 E HN 0.488 nan 8.360 nan 0.000 0.452 83 D N 0.461 120.800 120.400 -0.102 0.000 2.097 83 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 83 D C 1.991 178.230 176.300 -0.102 0.000 0.984 83 D CA 0.707 54.675 54.000 -0.053 0.000 0.826 83 D CB 0.092 40.911 40.800 0.032 0.000 0.973 83 D HN -0.085 nan 8.370 nan 0.000 0.460 84 V N 0.389 120.124 119.914 -0.299 0.000 2.324 84 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 84 V C 2.510 178.462 176.094 -0.236 0.000 1.060 84 V CA 2.009 64.043 62.300 -0.443 0.000 1.042 84 V CB -1.090 30.137 31.823 -0.993 0.000 0.650 84 V HN 0.401 nan 8.190 nan 0.000 0.450 85 G N -0.847 107.840 108.800 -0.189 0.000 2.422 85 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 85 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 85 G C 1.684 176.558 174.900 -0.043 0.000 1.146 85 G CA 0.840 45.882 45.100 -0.097 0.000 0.769 85 G HN 0.380 nan 8.290 nan 0.000 0.547 86 K N 0.458 120.833 120.400 -0.041 0.000 2.002 86 K HA 0.006 4.326 4.320 -0.000 0.000 0.209 86 K C 2.571 179.178 176.600 0.011 0.000 1.048 86 K CA 0.979 57.259 56.287 -0.012 0.000 0.930 86 K CB -0.427 32.065 32.500 -0.013 0.000 0.714 86 K HN 0.378 nan 8.250 nan 0.000 0.438 87 I N 1.075 121.653 120.570 0.013 0.000 2.163 87 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 87 I C 2.545 178.716 176.117 0.091 0.000 1.085 87 I CA 1.425 62.750 61.300 0.042 0.000 1.347 87 I CB -0.423 37.602 38.000 0.042 0.000 1.044 87 I HN 0.163 nan 8.210 nan 0.000 0.408 88 A N 0.764 123.633 122.820 0.081 0.000 1.902 88 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 88 A C 2.405 180.084 177.584 0.159 0.000 1.181 88 A CA 1.551 53.687 52.037 0.165 0.000 0.623 88 A CB -0.593 18.469 19.000 0.103 0.000 0.818 88 A HN 0.327 nan 8.150 nan 0.000 0.443 89 R N -0.067 120.479 120.500 0.077 0.000 2.096 89 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 89 R C 2.244 178.571 176.300 0.045 0.000 1.127 89 R CA 1.586 57.714 56.100 0.046 0.000 0.968 89 R CB -0.345 29.966 30.300 0.020 0.000 0.861 89 R HN 0.912 nan 8.270 nan 0.000 0.440 90 E N 0.104 120.343 120.200 0.065 0.000 2.152 90 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 90 E C 1.739 178.396 176.600 0.095 0.000 0.983 90 E CA 0.703 57.137 56.400 0.057 0.000 0.818 90 E CB -0.373 29.357 29.700 0.051 0.000 0.758 90 E HN 0.246 nan 8.360 nan 0.000 0.467 91 F N 3.343 123.294 119.950 0.003 0.000 2.075 91 F HA -0.183 4.344 4.527 0.000 0.000 0.297 91 F C 2.273 178.087 175.800 0.024 0.000 1.113 91 F CA 1.848 59.855 58.000 0.012 0.000 1.218 91 F CB -0.625 38.390 39.000 0.026 0.000 0.984 91 F HN 0.004 nan 8.300 nan 0.000 0.472 92 V N -0.421 119.314 119.914 -0.298 0.000 2.667 92 V HA 0.051 4.171 4.120 -0.000 0.000 0.252 92 V C 2.369 178.322 176.094 -0.235 0.000 1.065 92 V CA 1.810 63.869 62.300 -0.402 0.000 1.083 92 V CB -1.767 29.948 31.823 -0.181 0.000 0.692 92 V HN 0.378 nan 8.190 nan 0.000 0.468 93 G N 0.111 108.840 108.800 -0.119 0.000 2.418 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 93 G C 1.724 176.579 174.900 -0.074 0.000 1.158 93 G CA 1.223 46.279 45.100 -0.073 0.000 0.771 93 G HN 0.888 nan 8.290 nan 0.000 0.545 94 A N 1.109 123.883 122.820 -0.076 0.000 1.898 94 A HA 0.345 4.665 4.320 -0.000 0.000 0.216 94 A C 2.799 180.338 177.584 -0.075 0.000 1.181 94 A CA 2.128 54.140 52.037 -0.042 0.000 0.620 94 A CB -0.752 18.256 19.000 0.014 0.000 0.819 94 A HN 0.754 nan 8.150 nan 0.000 0.442 95 A N 0.120 122.816 122.820 -0.206 0.000 1.969 95 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 95 A C 1.906 179.419 177.584 -0.118 0.000 1.169 95 A CA 1.644 53.562 52.037 -0.199 0.000 0.635 95 A CB -0.556 18.179 19.000 -0.441 0.000 0.810 95 A HN 0.534 nan 8.150 nan 0.000 0.445 96 N N -0.141 118.485 118.700 -0.123 0.000 2.142 96 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 96 N C 1.699 177.188 175.510 -0.035 0.000 1.023 96 N CA 1.922 54.930 53.050 -0.069 0.000 0.852 96 N CB -0.760 37.689 38.487 -0.063 0.000 0.998 96 N HN 0.461 nan 8.380 nan 0.000 0.424 97 T N 1.836 116.373 114.554 -0.029 0.000 2.821 97 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 97 T C 1.967 176.674 174.700 0.011 0.000 1.046 97 T CA 0.441 62.538 62.100 -0.006 0.000 1.139 97 T CB -0.289 68.578 68.868 -0.002 0.000 0.871 97 T HN 0.066 nan 8.240 nan 0.000 0.454 98 L N 1.619 122.854 121.223 0.019 0.000 2.012 98 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 98 L C 2.608 179.499 176.870 0.035 0.000 1.073 98 L CA 2.013 56.883 54.840 0.049 0.000 0.748 98 L CB -1.048 41.058 42.059 0.078 0.000 0.891 98 L HN 0.226 nan 8.230 nan 0.000 0.431 99 A N -1.092 121.737 122.820 0.015 0.000 1.933 99 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 99 A C 2.314 179.905 177.584 0.011 0.000 1.175 99 A CA 1.638 53.681 52.037 0.011 0.000 0.628 99 A CB -0.713 18.288 19.000 0.002 0.000 0.814 99 A HN 0.630 nan 8.150 nan 0.000 0.444 100 E N 0.045 120.249 120.200 0.008 0.000 2.031 100 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 100 E C 1.928 178.538 176.600 0.016 0.000 0.994 100 E CA 1.799 58.204 56.400 0.009 0.000 0.800 100 E CB -0.142 29.560 29.700 0.004 0.000 0.752 100 E HN 0.323 nan 8.360 nan 0.000 0.447 101 V N 1.227 121.155 119.914 0.023 0.000 2.453 101 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 101 V C 2.499 178.619 176.094 0.044 0.000 1.048 101 V CA 1.561 63.879 62.300 0.030 0.000 1.049 101 V CB -0.606 31.238 31.823 0.034 0.000 0.672 101 V HN 0.402 nan 8.190 nan 0.000 0.457 102 A N 0.043 122.892 122.820 0.049 0.000 2.019 102 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 102 A C 2.356 179.970 177.584 0.050 0.000 1.164 102 A CA 1.779 53.852 52.037 0.061 0.000 0.644 102 A CB -0.580 18.439 19.000 0.031 0.000 0.805 102 A HN 0.567 nan 8.150 nan 0.000 0.449 103 A N -0.216 122.622 122.820 0.031 0.000 2.067 103 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 103 A C 2.310 179.912 177.584 0.030 0.000 1.158 103 A CA 2.149 54.200 52.037 0.024 0.000 0.661 103 A CB -1.125 17.885 19.000 0.015 0.000 0.801 103 A HN 0.765 nan 8.150 nan 0.000 0.452 104 T N -4.412 110.163 114.554 0.034 0.000 3.023 104 T HA 0.321 4.671 4.350 -0.000 0.000 0.266 104 T C 1.576 176.301 174.700 0.041 0.000 1.093 104 T CA 1.246 63.363 62.100 0.028 0.000 1.129 104 T CB -0.248 68.630 68.868 0.017 0.000 0.899 104 T HN 1.659 nan 8.240 nan 0.000 0.491 105 G N 0.963 109.809 108.800 0.078 0.000 2.179 105 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 105 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 105 G C -0.083 174.841 174.900 0.040 0.000 0.977 105 G CA 0.163 45.340 45.100 0.128 0.000 0.641 105 G HN 0.640 nan 8.290 nan 0.000 0.533 106 E N 0.982 121.176 120.200 -0.011 0.000 1.865 106 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 106 E C 1.788 178.279 176.600 -0.180 0.000 1.177 106 E CA 0.337 56.682 56.400 -0.092 0.000 0.932 106 E CB 0.246 29.919 29.700 -0.045 0.000 1.066 106 E HN 0.500 nan 8.360 nan 0.000 0.405 107 A N 4.169 126.712 122.820 -0.463 0.000 1.927 107 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 107 A C 1.965 179.396 177.584 -0.255 0.000 1.185 107 A CA 1.851 53.497 52.037 -0.651 0.000 0.639 107 A CB -0.161 18.280 19.000 -0.932 0.000 0.820 107 A HN 0.547 nan 8.150 nan 0.000 0.451 108 E N -0.307 119.791 120.200 -0.171 0.000 2.072 108 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 108 E C 2.126 178.704 176.600 -0.038 0.000 0.985 108 E CA 1.366 57.716 56.400 -0.083 0.000 0.801 108 E CB -0.439 29.220 29.700 -0.069 0.000 0.750 108 E HN 0.499 nan 8.360 nan 0.000 0.452 109 A N -0.090 122.709 122.820 -0.036 0.000 1.930 109 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 109 A C 2.429 180.030 177.584 0.029 0.000 1.175 109 A CA 1.441 53.477 52.037 -0.002 0.000 0.627 109 A CB -0.643 18.355 19.000 -0.004 0.000 0.815 109 A HN 0.187 nan 8.150 nan 0.000 0.443 110 V N 0.253 120.186 119.914 0.033 0.000 2.407 110 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 110 V C 2.501 178.664 176.094 0.116 0.000 1.055 110 V CA 2.326 64.678 62.300 0.087 0.000 1.049 110 V CB -0.631 31.274 31.823 0.137 0.000 0.662 110 V HN 0.652 nan 8.190 nan 0.000 0.455 111 K N 0.314 120.762 120.400 0.080 0.000 2.063 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 111 K C 2.264 178.954 176.600 0.151 0.000 1.048 111 K CA 2.178 58.538 56.287 0.122 0.000 0.928 111 K CB -0.259 32.279 32.500 0.062 0.000 0.713 111 K HN 0.720 nan 8.250 nan 0.000 0.442 112 T N -1.899 112.711 114.554 0.093 0.000 2.896 112 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 112 T C 2.045 176.795 174.700 0.083 0.000 1.050 112 T CA 0.755 62.900 62.100 0.074 0.000 1.140 112 T CB -0.232 68.660 68.868 0.040 0.000 0.877 112 T HN 0.208 nan 8.240 nan 0.000 0.457 113 A N 1.163 124.039 122.820 0.094 0.000 1.933 113 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 113 A C 2.026 179.690 177.584 0.133 0.000 1.175 113 A CA 1.459 53.550 52.037 0.091 0.000 0.628 113 A CB -1.188 17.862 19.000 0.084 0.000 0.814 113 A HN 0.503 nan 8.150 nan 0.000 0.444 114 F N 1.326 121.294 119.950 0.029 0.000 2.134 114 F HA -0.049 4.478 4.527 0.000 0.000 0.299 114 F C 2.262 178.082 175.800 0.034 0.000 1.097 114 F CA 1.404 59.424 58.000 0.033 0.000 1.264 114 F CB -0.816 38.203 39.000 0.033 0.000 1.001 114 F HN 0.183 nan 8.300 nan 0.000 0.479 115 G N -0.217 108.569 108.800 -0.022 0.000 2.422 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 115 G C 1.388 176.218 174.900 -0.118 0.000 1.146 115 G CA 0.996 46.016 45.100 -0.132 0.000 0.769 115 G HN 0.343 nan 8.290 nan 0.000 0.547 116 D N 0.017 120.389 120.400 -0.046 0.000 2.117 116 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 116 D C 2.664 178.953 176.300 -0.018 0.000 0.987 116 D CA 1.222 55.208 54.000 -0.023 0.000 0.829 116 D CB -0.570 40.234 40.800 0.007 0.000 0.961 116 D HN 0.214 nan 8.370 nan 0.000 0.460 117 V N 0.824 120.728 119.914 -0.017 0.000 2.379 117 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 117 V C 2.156 178.237 176.094 -0.022 0.000 1.044 117 V CA 2.462 64.798 62.300 0.060 0.000 1.036 117 V CB -0.659 31.232 31.823 0.113 0.000 0.664 117 V HN 0.203 nan 8.190 nan 0.000 0.453 118 G N -0.416 108.255 108.800 -0.216 0.000 2.469 118 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 118 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 118 G C 1.773 176.578 174.900 -0.159 0.000 1.150 118 G CA 1.266 46.207 45.100 -0.265 0.000 0.763 118 G HN 0.856 nan 8.290 nan 0.000 0.561 119 A N 1.134 123.883 122.820 -0.119 0.000 1.873 119 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 119 A C 2.854 180.392 177.584 -0.077 0.000 1.186 119 A CA 2.245 54.232 52.037 -0.084 0.000 0.616 119 A CB -0.869 18.098 19.000 -0.056 0.000 0.823 119 A HN 0.837 nan 8.150 nan 0.000 0.442 120 A N -0.552 122.246 122.820 -0.036 0.000 1.908 120 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 120 A C 2.327 179.806 177.584 -0.175 0.000 1.181 120 A CA 1.834 53.859 52.037 -0.020 0.000 0.627 120 A CB -1.418 17.680 19.000 0.163 0.000 0.818 120 A HN 0.673 nan 8.150 nan 0.000 0.445 121 C N 0.322 119.473 119.300 -0.249 0.000 2.413 121 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 121 C C 2.728 177.380 174.990 -0.562 0.000 1.236 121 C CA 1.319 60.050 59.018 -0.479 0.000 1.735 121 C CB -1.208 26.333 27.740 -0.331 0.000 2.031 121 C HN 0.825 nan 8.230 nan 0.000 0.474 122 K N 1.383 121.614 120.400 -0.282 0.000 2.217 122 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 122 K C 1.864 178.371 176.600 -0.154 0.000 1.051 122 K CA 1.732 57.918 56.287 -0.169 0.000 0.952 122 K CB -0.428 32.029 32.500 -0.071 0.000 0.736 122 K HN 0.330 nan 8.250 nan 0.000 0.453 123 S N 1.093 116.702 115.700 -0.152 0.000 2.368 123 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 123 S C 2.138 176.661 174.600 -0.129 0.000 1.030 123 S CA 1.284 59.415 58.200 -0.116 0.000 0.999 123 S CB -0.489 62.662 63.200 -0.082 0.000 0.844 123 S HN 0.570 nan 8.310 nan 0.000 0.459 124 C N 1.617 120.819 119.300 -0.163 0.000 2.457 124 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 124 C C 2.331 177.301 174.990 -0.033 0.000 1.309 124 C CA 0.633 59.615 59.018 -0.059 0.000 1.735 124 C CB -1.443 26.244 27.740 -0.088 0.000 1.992 124 C HN 0.664 nan 8.230 nan 0.000 0.493 125 H N -0.400 118.619 119.070 -0.085 0.000 2.389 125 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 125 H C 2.221 177.489 175.328 -0.100 0.000 1.081 125 H CA 1.599 57.593 56.048 -0.089 0.000 1.345 125 H CB 0.027 29.726 29.762 -0.105 0.000 1.393 125 H HN 0.427 nan 8.280 nan 0.000 0.520 126 E N 1.174 121.371 120.200 -0.005 0.000 2.070 126 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 126 E C 1.909 178.416 176.600 -0.156 0.000 1.004 126 E CA 1.476 57.834 56.400 -0.070 0.000 0.805 126 E CB 0.158 29.806 29.700 -0.087 0.000 0.744 126 E HN 0.280 nan 8.360 nan 0.000 0.451 127 K N -1.635 118.579 120.400 -0.311 0.000 2.186 127 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 127 K C 0.831 177.029 176.600 -0.670 0.000 1.052 127 K CA 0.838 56.757 56.287 -0.613 0.000 0.965 127 K CB 0.201 32.058 32.500 -1.071 0.000 0.746 127 K HN 0.173 nan 8.250 nan 0.000 0.457 128 Y N -0.703 119.637 120.300 0.067 0.000 2.527 128 Y HA 0.316 4.866 4.550 -0.000 0.000 0.247 128 Y C -0.100 175.858 175.900 0.096 0.000 1.138 128 Y CA -0.619 57.554 58.100 0.121 0.000 1.228 128 Y CB 0.685 39.291 38.460 0.243 0.000 1.252 128 Y HN -0.222 nan 8.280 nan 0.000 0.531 129 R N 1.195 121.780 120.500 0.142 0.000 2.534 129 R HA 0.738 5.078 4.340 -0.000 0.000 0.301 129 R C -0.366 175.946 176.300 0.020 0.000 0.961 129 R CA -0.796 55.343 56.100 0.066 0.000 0.871 129 R CB 1.217 31.506 30.300 -0.017 0.000 1.170 129 R HN 0.111 nan 8.270 nan 0.000 0.446 130 A N 3.898 126.730 122.820 0.020 0.000 2.567 130 A HA 0.228 4.548 4.320 -0.000 0.000 0.240 130 A C -0.370 177.202 177.584 -0.019 0.000 1.053 130 A CA 0.611 52.653 52.037 0.009 0.000 0.755 130 A CB 0.031 19.040 19.000 0.015 0.000 0.978 130 A HN 0.900 nan 8.150 nan 0.000 0.507 131 K N 0.000 120.392 120.400 -0.014 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 131 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543