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 1hqk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 Q N 3.921 123.722 119.800 0.000 0.000 2.267 2 Q HA 0.633 4.973 4.340 -0.000 0.000 0.255 2 Q C -1.183 174.805 176.000 -0.020 0.000 0.923 2 Q CA -0.086 55.696 55.803 -0.036 0.000 0.925 2 Q CB 1.654 30.396 28.738 0.007 0.000 1.195 2 Q HN 0.556 nan 8.270 nan 0.000 0.417 3 I N 2.998 123.505 120.570 -0.105 0.000 2.447 3 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 3 I C -1.276 174.779 176.117 -0.105 0.000 1.023 3 I CA -0.795 60.487 61.300 -0.030 0.000 1.083 3 I CB 1.048 39.037 38.000 -0.019 0.000 1.245 3 I HN 0.539 nan 8.210 nan 0.000 0.434 4 Y N 4.954 125.255 120.300 0.001 0.000 2.352 4 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 4 Y C 0.103 176.014 175.900 0.018 0.000 0.992 4 Y CA -0.605 57.497 58.100 0.003 0.000 1.100 4 Y CB 1.713 40.167 38.460 -0.011 0.000 1.192 4 Y HN 0.537 nan 8.280 nan 0.000 0.458 5 E N 0.737 121.034 120.200 0.163 0.000 2.412 5 E HA 0.710 5.060 4.350 -0.000 0.000 0.279 5 E C -1.208 175.458 176.600 0.110 0.000 0.984 5 E CA -1.436 55.037 56.400 0.122 0.000 0.788 5 E CB 1.780 31.527 29.700 0.079 0.000 1.277 5 E HN 0.713 nan 8.360 nan 0.000 0.455 6 G N 1.478 110.337 108.800 0.098 0.000 2.343 6 G HA2 0.395 4.355 3.960 -0.000 0.000 0.319 6 G HA3 0.395 4.355 3.960 -0.000 0.000 0.319 6 G C -0.281 174.654 174.900 0.058 0.000 1.126 6 G CA -0.775 44.375 45.100 0.084 0.000 0.889 6 G HN 0.604 nan 8.290 nan 0.000 0.457 7 K N 0.936 121.368 120.400 0.053 0.000 2.140 7 K HA 0.345 4.665 4.320 -0.000 0.000 0.237 7 K C 0.036 176.655 176.600 0.033 0.000 1.045 7 K CA -0.658 55.656 56.287 0.045 0.000 0.896 7 K CB 0.903 33.431 32.500 0.047 0.000 1.122 7 K HN 0.322 nan 8.250 nan 0.000 0.503 8 L N 0.695 121.941 121.223 0.038 0.000 2.857 8 L HA 0.101 4.441 4.340 -0.000 0.000 0.249 8 L C 0.143 177.052 176.870 0.065 0.000 1.172 8 L CA -0.467 54.371 54.840 -0.004 0.000 0.980 8 L CB 0.570 42.632 42.059 0.004 0.000 1.299 8 L HN 0.791 nan 8.230 nan 0.000 0.535 9 T N -2.093 112.516 114.554 0.092 0.000 2.869 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 9 T C 0.663 175.421 174.700 0.097 0.000 0.987 9 T CA -0.259 61.909 62.100 0.114 0.000 1.109 9 T CB 2.437 71.356 68.868 0.086 0.000 0.932 9 T HN 0.141 nan 8.240 nan 0.000 0.518 10 A N 1.743 124.636 122.820 0.121 0.000 2.574 10 A HA 0.372 4.692 4.320 -0.000 0.000 0.283 10 A C 0.535 178.193 177.584 0.122 0.000 1.270 10 A CA -0.549 51.577 52.037 0.148 0.000 0.945 10 A CB -0.451 18.665 19.000 0.193 0.000 1.127 10 A HN 0.933 nan 8.150 nan 0.000 0.522 11 E N 0.108 120.357 120.200 0.082 0.000 2.480 11 E HA 0.327 4.677 4.350 -0.000 0.000 0.258 11 E C 1.293 177.915 176.600 0.035 0.000 0.984 11 E CA 1.084 57.518 56.400 0.056 0.000 0.930 11 E CB -0.054 29.672 29.700 0.043 0.000 0.936 11 E HN 0.836 nan 8.360 nan 0.000 0.466 12 G N 3.773 112.587 108.800 0.024 0.000 2.179 12 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 12 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 12 G C 0.136 175.007 174.900 -0.049 0.000 0.977 12 G CA 0.266 45.362 45.100 -0.006 0.000 0.641 12 G HN 0.475 nan 8.290 nan 0.000 0.533 13 L N -0.075 121.114 121.223 -0.057 0.000 2.399 13 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 13 L C 0.882 177.523 176.870 -0.382 0.000 1.114 13 L CA -0.710 53.981 54.840 -0.249 0.000 0.804 13 L CB 1.106 43.011 42.059 -0.257 0.000 1.146 13 L HN 0.111 nan 8.230 nan 0.000 0.451 14 R N 2.228 122.365 120.500 -0.606 0.000 2.439 14 R HA 0.552 4.892 4.340 -0.000 0.000 0.310 14 R C -1.531 174.396 176.300 -0.621 0.000 0.955 14 R CA -0.367 55.482 56.100 -0.419 0.000 0.853 14 R CB 1.525 31.696 30.300 -0.215 0.000 1.171 14 R HN 0.277 nan 8.270 nan 0.000 0.449 15 F N 0.197 120.127 119.950 -0.034 0.000 2.522 15 F HA 0.578 5.105 4.527 -0.000 0.000 0.324 15 F C 0.990 176.769 175.800 -0.035 0.000 1.077 15 F CA -0.942 57.032 58.000 -0.043 0.000 0.944 15 F CB 2.187 41.154 39.000 -0.054 0.000 1.175 15 F HN 0.503 nan 8.300 nan 0.000 0.468 16 G N 2.605 111.489 108.800 0.140 0.000 2.343 16 G HA2 0.682 4.642 3.960 -0.000 0.000 0.319 16 G HA3 0.682 4.642 3.960 -0.000 0.000 0.319 16 G C -1.116 173.830 174.900 0.076 0.000 1.126 16 G CA -0.529 44.617 45.100 0.077 0.000 0.889 16 G HN 0.573 nan 8.290 nan 0.000 0.457 17 I N 1.998 122.596 120.570 0.047 0.000 2.406 17 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 17 I C -0.537 175.588 176.117 0.013 0.000 0.999 17 I CA -0.955 60.357 61.300 0.021 0.000 1.124 17 I CB 2.360 40.365 38.000 0.007 0.000 1.289 17 I HN 0.045 nan 8.210 nan 0.000 0.441 18 V N 5.789 125.706 119.914 0.005 0.000 2.328 18 V HA 0.655 4.775 4.120 -0.000 0.000 0.278 18 V C 0.199 176.294 176.094 0.002 0.000 1.021 18 V CA -0.420 61.883 62.300 0.005 0.000 0.838 18 V CB 1.287 33.111 31.823 0.001 0.000 0.999 18 V HN 0.816 nan 8.190 nan 0.000 0.447 19 A N 4.061 126.888 122.820 0.012 0.000 2.330 19 A HA 0.808 5.128 4.320 -0.000 0.000 0.313 19 A C 0.237 177.843 177.584 0.037 0.000 1.124 19 A CA -0.507 51.539 52.037 0.016 0.000 0.774 19 A CB 1.294 20.305 19.000 0.018 0.000 1.198 19 A HN 0.876 nan 8.150 nan 0.000 0.465 20 S N 2.055 117.784 115.700 0.049 0.000 2.614 20 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 20 S C 0.767 175.431 174.600 0.108 0.000 1.303 20 S CA -0.584 57.668 58.200 0.086 0.000 1.000 20 S CB 1.084 64.351 63.200 0.111 0.000 0.935 20 S HN 0.709 nan 8.310 nan 0.000 0.551 21 R N -1.084 119.498 120.500 0.138 0.000 2.237 21 R HA 0.246 4.586 4.340 -0.000 0.000 0.195 21 R C -0.077 176.345 176.300 0.204 0.000 0.956 21 R CA -0.106 56.079 56.100 0.142 0.000 1.029 21 R CB -0.050 30.312 30.300 0.103 0.000 0.972 21 R HN 0.599 nan 8.270 nan 0.000 0.493 22 F N 2.946 122.956 119.950 0.100 0.000 2.572 22 F HA -0.018 4.509 4.527 -0.000 0.000 0.370 22 F C 0.524 176.385 175.800 0.101 0.000 1.103 22 F CA 0.066 58.132 58.000 0.109 0.000 1.286 22 F CB 0.376 39.436 39.000 0.100 0.000 1.105 22 F HN 0.149 nan 8.300 nan 0.000 0.583 23 N N 3.298 121.580 118.700 -0.698 0.000 2.754 23 N HA -0.284 4.456 4.740 -0.000 0.000 0.248 23 N C 1.211 176.600 175.510 -0.201 0.000 1.093 23 N CA 1.117 53.922 53.050 -0.409 0.000 0.699 23 N CB -1.505 36.873 38.487 -0.182 0.000 1.016 23 N HN 0.884 nan 8.380 nan 0.000 0.552 24 H N -1.148 117.827 119.070 -0.158 0.000 2.456 24 H HA 0.055 4.611 4.556 -0.000 0.000 0.296 24 H C 1.740 177.031 175.328 -0.062 0.000 1.079 24 H CA 1.407 57.411 56.048 -0.072 0.000 1.322 24 H CB -0.200 29.534 29.762 -0.047 0.000 1.388 24 H HN 0.351 nan 8.280 nan 0.000 0.538 25 A N 1.624 123.969 122.820 -0.792 0.000 2.024 25 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 25 A C 2.689 180.152 177.584 -0.202 0.000 1.164 25 A CA 1.361 53.119 52.037 -0.465 0.000 0.643 25 A CB -0.588 18.158 19.000 -0.423 0.000 0.806 25 A HN 0.434 nan 8.150 nan 0.000 0.451 26 L N -1.573 119.552 121.223 -0.164 0.000 2.286 26 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 26 L C 2.381 179.227 176.870 -0.041 0.000 1.068 26 L CA 0.337 55.127 54.840 -0.082 0.000 0.811 26 L CB -0.431 41.585 42.059 -0.072 0.000 0.989 26 L HN 0.164 nan 8.230 nan 0.000 0.467 27 V N 0.347 120.246 119.914 -0.027 0.000 2.332 27 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 27 V C 2.036 178.142 176.094 0.020 0.000 1.055 27 V CA 1.950 64.254 62.300 0.008 0.000 1.038 27 V CB -0.551 31.295 31.823 0.038 0.000 0.651 27 V HN 0.435 nan 8.190 nan 0.000 0.450 28 D N -0.184 120.235 120.400 0.032 0.000 2.182 28 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 28 D C 2.360 178.675 176.300 0.026 0.000 0.986 28 D CA 0.850 54.876 54.000 0.043 0.000 0.847 28 D CB -0.270 40.574 40.800 0.073 0.000 0.942 28 D HN 0.364 nan 8.370 nan 0.000 0.467 29 R N 0.430 120.936 120.500 0.011 0.000 2.092 29 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 29 R C 2.608 178.926 176.300 0.030 0.000 1.119 29 R CA 0.258 56.367 56.100 0.015 0.000 0.970 29 R CB -0.993 29.307 30.300 0.001 0.000 0.864 29 R HN 0.313 nan 8.270 nan 0.000 0.440 30 L N 0.528 121.764 121.223 0.023 0.000 2.042 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 30 L C 2.523 179.412 176.870 0.031 0.000 1.076 30 L CA 1.136 55.994 54.840 0.029 0.000 0.749 30 L CB -0.775 41.288 42.059 0.007 0.000 0.893 30 L HN -0.083 nan 8.230 nan 0.000 0.432 31 V N -0.076 119.851 119.914 0.022 0.000 2.343 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 31 V C 2.393 178.502 176.094 0.026 0.000 1.051 31 V CA 1.784 64.094 62.300 0.017 0.000 1.036 31 V CB -0.499 31.335 31.823 0.019 0.000 0.654 31 V HN 0.447 nan 8.190 nan 0.000 0.451 32 E N 0.293 120.516 120.200 0.039 0.000 2.085 32 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 32 E C 2.310 178.963 176.600 0.089 0.000 0.994 32 E CA 1.322 57.753 56.400 0.052 0.000 0.801 32 E CB -0.482 29.247 29.700 0.049 0.000 0.743 32 E HN 0.654 nan 8.360 nan 0.000 0.453 33 G N 0.824 109.696 108.800 0.120 0.000 2.403 33 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 33 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 33 G C 1.661 176.664 174.900 0.172 0.000 1.154 33 G CA 0.695 45.952 45.100 0.262 0.000 0.784 33 G HN 0.340 nan 8.290 nan 0.000 0.538 34 A N 0.830 123.670 122.820 0.033 0.000 1.902 34 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 34 A C 2.386 179.877 177.584 -0.154 0.000 1.181 34 A CA 1.255 53.226 52.037 -0.110 0.000 0.623 34 A CB -0.348 18.595 19.000 -0.095 0.000 0.818 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 I N -0.410 120.121 120.570 -0.064 0.000 2.202 35 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 35 I C 2.313 178.404 176.117 -0.042 0.000 1.091 35 I CA 1.834 63.102 61.300 -0.054 0.000 1.368 35 I CB -0.409 37.586 38.000 -0.008 0.000 1.058 35 I HN 0.398 nan 8.210 nan 0.000 0.410 36 D N 0.312 120.726 120.400 0.022 0.000 2.104 36 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 36 D C 2.329 178.647 176.300 0.030 0.000 0.994 36 D CA 1.382 55.432 54.000 0.083 0.000 0.830 36 D CB -0.195 40.734 40.800 0.215 0.000 0.959 36 D HN 0.386 nan 8.370 nan 0.000 0.452 37 C N -0.204 118.981 119.300 -0.192 0.000 2.393 37 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 37 C C 2.780 177.626 174.990 -0.240 0.000 1.215 37 C CA 0.890 59.565 59.018 -0.573 0.000 1.743 37 C CB -1.427 25.501 27.740 -1.354 0.000 2.044 37 C HN 0.450 nan 8.230 nan 0.000 0.464 38 I N 0.321 120.710 120.570 -0.302 0.000 2.099 38 I HA -0.197 3.973 4.170 -0.000 0.000 0.239 38 I C 2.514 178.603 176.117 -0.046 0.000 1.066 38 I CA 1.965 63.120 61.300 -0.241 0.000 1.324 38 I CB -0.600 37.215 38.000 -0.307 0.000 1.037 38 I HN 0.219 nan 8.210 nan 0.000 0.401 39 V N 0.579 120.477 119.914 -0.026 0.000 2.343 39 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 39 V C 2.331 178.436 176.094 0.018 0.000 1.051 39 V CA 1.782 64.090 62.300 0.014 0.000 1.036 39 V CB -0.705 31.127 31.823 0.015 0.000 0.654 39 V HN 0.364 nan 8.190 nan 0.000 0.451 40 R N -1.150 119.355 120.500 0.009 0.000 2.299 40 R HA 0.030 4.370 4.340 -0.000 0.000 0.197 40 R C 1.540 177.759 176.300 -0.136 0.000 0.971 40 R CA 0.352 56.430 56.100 -0.037 0.000 1.030 40 R CB -0.127 30.164 30.300 -0.014 0.000 0.932 40 R HN 0.627 nan 8.270 nan 0.000 0.477 41 H N -1.080 117.967 119.070 -0.038 0.000 2.539 41 H HA 0.153 4.709 4.556 -0.000 0.000 0.269 41 H C 1.159 176.485 175.328 -0.003 0.000 0.980 41 H CA 0.755 56.784 56.048 -0.031 0.000 1.152 41 H CB 0.895 30.602 29.762 -0.093 0.000 1.407 41 H HN 0.415 nan 8.280 nan 0.000 0.564 42 G N -0.500 108.350 108.800 0.083 0.000 2.184 42 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 42 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 42 G C 0.747 175.695 174.900 0.079 0.000 0.995 42 G CA -0.226 44.914 45.100 0.067 0.000 0.651 42 G HN 0.680 nan 8.290 nan 0.000 0.511 43 G N -0.076 108.785 108.800 0.102 0.000 2.503 43 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 43 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 43 G C 0.165 175.120 174.900 0.091 0.000 1.214 43 G CA -0.464 44.717 45.100 0.134 0.000 0.839 43 G HN 0.472 nan 8.290 nan 0.000 0.559 44 R N 0.377 120.928 120.500 0.085 0.000 2.404 44 R HA 0.191 4.531 4.340 -0.000 0.000 0.291 44 R C 1.201 177.539 176.300 0.063 0.000 1.025 44 R CA -0.333 55.802 56.100 0.058 0.000 0.991 44 R CB 1.398 31.723 30.300 0.042 0.000 1.053 44 R HN 0.798 nan 8.270 nan 0.000 0.479 45 E N 1.448 121.676 120.200 0.046 0.000 2.150 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 45 E C 0.620 177.245 176.600 0.041 0.000 0.985 45 E CA 1.510 57.934 56.400 0.042 0.000 0.814 45 E CB -0.041 29.676 29.700 0.029 0.000 0.752 45 E HN 0.599 nan 8.360 nan 0.000 0.466 46 E N 0.611 120.832 120.200 0.034 0.000 2.333 46 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 46 E C 0.697 177.315 176.600 0.029 0.000 1.007 46 E CA 1.197 57.613 56.400 0.027 0.000 0.845 46 E CB -0.045 29.667 29.700 0.020 0.000 0.766 46 E HN 0.329 nan 8.360 nan 0.000 0.507 47 D N -0.164 120.261 120.400 0.041 0.000 2.325 47 D HA 0.106 4.746 4.640 -0.000 0.000 0.225 47 D C -0.065 176.277 176.300 0.069 0.000 1.096 47 D CA 0.151 54.173 54.000 0.036 0.000 0.844 47 D CB 0.284 41.100 40.800 0.027 0.000 0.925 47 D HN 0.197 nan 8.370 nan 0.000 0.513 48 I N 0.597 121.215 120.570 0.080 0.000 2.359 48 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 48 I C 0.242 176.394 176.117 0.057 0.000 0.987 48 I CA -0.190 61.169 61.300 0.098 0.000 1.225 48 I CB 1.775 39.827 38.000 0.087 0.000 1.366 48 I HN -0.356 nan 8.210 nan 0.000 0.466 49 T N 7.116 121.702 114.554 0.054 0.000 2.758 49 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 49 T C -0.569 174.151 174.700 0.034 0.000 0.981 49 T CA -0.353 61.767 62.100 0.033 0.000 0.965 49 T CB 1.144 70.026 68.868 0.022 0.000 0.927 49 T HN 0.205 nan 8.240 nan 0.000 0.448 50 L N 5.648 126.886 121.223 0.025 0.000 2.287 50 L HA 0.691 5.031 4.340 -0.000 0.000 0.287 50 L C -0.996 175.885 176.870 0.018 0.000 1.022 50 L CA -0.477 54.376 54.840 0.021 0.000 0.814 50 L CB 1.152 43.223 42.059 0.019 0.000 1.217 50 L HN 0.406 nan 8.230 nan 0.000 0.420 51 V N 6.070 125.994 119.914 0.016 0.000 2.417 51 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 51 V C 0.061 176.166 176.094 0.018 0.000 1.024 51 V CA -0.674 61.635 62.300 0.015 0.000 0.861 51 V CB 1.579 33.409 31.823 0.013 0.000 0.985 51 V HN 0.695 nan 8.190 nan 0.000 0.436 52 R N 3.209 123.721 120.500 0.020 0.000 2.368 52 R HA 0.792 5.132 4.340 -0.000 0.000 0.302 52 R C -0.656 175.663 176.300 0.032 0.000 1.002 52 R CA -0.499 55.617 56.100 0.026 0.000 0.929 52 R CB 1.994 32.307 30.300 0.023 0.000 1.073 52 R HN 0.654 nan 8.270 nan 0.000 0.464 53 V N -0.314 119.627 119.914 0.044 0.000 3.141 53 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 53 V C -2.364 173.777 176.094 0.078 0.000 1.157 53 V CA -2.029 60.304 62.300 0.055 0.000 1.041 53 V CB 2.270 34.124 31.823 0.052 0.000 1.071 53 V HN 0.504 nan 8.190 nan 0.000 0.441 54 P HA 0.230 nan 4.420 nan 0.000 0.215 54 P C 0.606 178.000 177.300 0.156 0.000 1.157 54 P CA 1.632 64.801 63.100 0.114 0.000 0.856 54 P CB 0.194 31.954 31.700 0.101 0.000 0.786 55 G N -1.745 107.146 108.800 0.152 0.000 2.725 55 G HA2 0.340 4.300 3.960 -0.000 0.000 0.288 55 G HA3 0.340 4.300 3.960 -0.000 0.000 0.288 55 G C 0.576 175.574 174.900 0.164 0.000 1.399 55 G CA -0.113 45.093 45.100 0.176 0.000 0.859 55 G HN -0.201 nan 8.290 nan 0.000 0.479 56 S N -0.563 115.232 115.700 0.160 0.000 2.382 56 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 56 S C 1.618 176.291 174.600 0.122 0.000 1.027 56 S CA 1.261 59.528 58.200 0.111 0.000 0.991 56 S CB -0.302 62.950 63.200 0.086 0.000 0.823 56 S HN 0.602 nan 8.310 nan 0.000 0.469 57 W N 2.359 123.658 121.300 -0.001 0.000 2.325 57 W HA -0.205 4.455 4.660 -0.000 0.000 0.299 57 W C 1.052 177.575 176.519 0.007 0.000 1.215 57 W CA 1.685 59.026 57.345 -0.006 0.000 1.244 57 W CB -0.188 29.268 29.460 -0.007 0.000 1.140 57 W HN 0.329 nan 8.180 nan 0.000 0.523 58 E N 0.101 120.374 120.200 0.122 0.000 2.489 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 58 E C 1.887 178.469 176.600 -0.030 0.000 1.057 58 E CA 0.399 56.814 56.400 0.025 0.000 0.866 58 E CB -0.444 29.326 29.700 0.116 0.000 0.916 58 E HN 0.308 nan 8.360 nan 0.000 0.500 59 I N 1.337 121.890 120.570 -0.029 0.000 2.163 59 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 59 I C -0.774 175.306 176.117 -0.060 0.000 1.085 59 I CA 1.224 62.506 61.300 -0.031 0.000 1.347 59 I CB -1.198 36.792 38.000 -0.017 0.000 1.044 59 I HN 0.130 nan 8.210 nan 0.000 0.408 60 P HA -0.169 nan 4.420 nan 0.000 0.215 60 P C 2.024 179.266 177.300 -0.097 0.000 1.157 60 P CA 1.227 64.260 63.100 -0.113 0.000 0.868 60 P CB -0.011 31.581 31.700 -0.181 0.000 0.788 61 V N -0.353 119.494 119.914 -0.113 0.000 2.427 61 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 61 V C 2.137 178.206 176.094 -0.041 0.000 1.051 61 V CA 2.282 64.538 62.300 -0.074 0.000 1.048 61 V CB -1.332 30.451 31.823 -0.067 0.000 0.666 61 V HN 0.043 nan 8.190 nan 0.000 0.456 62 A N -0.312 122.489 122.820 -0.031 0.000 1.929 62 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 62 A C 2.403 179.977 177.584 -0.016 0.000 1.176 62 A CA 1.752 53.780 52.037 -0.015 0.000 0.628 62 A CB -0.857 18.141 19.000 -0.003 0.000 0.816 62 A HN 0.756 nan 8.150 nan 0.000 0.444 63 A N -0.329 122.478 122.820 -0.021 0.000 1.972 63 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 63 A C 2.348 179.920 177.584 -0.021 0.000 1.169 63 A CA 1.847 53.874 52.037 -0.017 0.000 0.635 63 A CB -1.283 17.707 19.000 -0.016 0.000 0.810 63 A HN 0.704 nan 8.150 nan 0.000 0.446 64 G N -0.488 108.295 108.800 -0.028 0.000 2.422 64 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 64 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 64 G C 1.384 176.272 174.900 -0.020 0.000 1.146 64 G CA 0.989 46.073 45.100 -0.027 0.000 0.769 64 G HN 0.480 nan 8.290 nan 0.000 0.547 65 E N 0.425 120.615 120.200 -0.017 0.000 2.072 65 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 65 E C 2.680 179.274 176.600 -0.010 0.000 0.985 65 E CA 0.276 56.669 56.400 -0.012 0.000 0.801 65 E CB -0.428 29.267 29.700 -0.008 0.000 0.750 65 E HN 0.395 nan 8.360 nan 0.000 0.452 66 L N 0.403 121.620 121.223 -0.010 0.000 2.093 66 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 66 L C 2.339 179.201 176.870 -0.014 0.000 1.085 66 L CA 1.099 55.934 54.840 -0.009 0.000 0.755 66 L CB -0.406 41.651 42.059 -0.003 0.000 0.904 66 L HN 0.064 nan 8.230 nan 0.000 0.435 67 A N -0.443 122.367 122.820 -0.017 0.000 2.119 67 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 67 A C 2.221 179.794 177.584 -0.020 0.000 1.153 67 A CA 0.847 52.871 52.037 -0.022 0.000 0.692 67 A CB -0.357 18.628 19.000 -0.024 0.000 0.799 67 A HN 0.321 nan 8.150 nan 0.000 0.458 68 R N -0.034 120.456 120.500 -0.016 0.000 2.276 68 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 68 R C -0.097 176.195 176.300 -0.013 0.000 1.017 68 R CA 0.238 56.330 56.100 -0.013 0.000 1.010 68 R CB -0.027 30.267 30.300 -0.011 0.000 0.900 68 R HN 0.381 nan 8.270 nan 0.000 0.469 69 K N 1.460 121.850 120.400 -0.016 0.000 2.416 69 K HA -0.070 4.250 4.320 -0.000 0.000 0.283 69 K C 1.039 177.626 176.600 -0.022 0.000 1.037 69 K CA -0.036 56.240 56.287 -0.018 0.000 0.995 69 K CB 0.748 33.236 32.500 -0.019 0.000 0.938 69 K HN -0.021 nan 8.250 nan 0.000 0.475 70 E N 2.901 123.089 120.200 -0.019 0.000 2.204 70 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 70 E C 0.318 176.900 176.600 -0.030 0.000 0.989 70 E CA 1.391 57.779 56.400 -0.020 0.000 0.824 70 E CB 0.227 29.918 29.700 -0.014 0.000 0.756 70 E HN 0.670 nan 8.360 nan 0.000 0.477 71 D N 0.043 120.422 120.400 -0.034 0.000 2.358 71 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 71 D C 0.351 176.610 176.300 -0.068 0.000 1.123 71 D CA -0.227 53.745 54.000 -0.046 0.000 0.833 71 D CB -0.039 40.740 40.800 -0.036 0.000 0.946 71 D HN 0.030 nan 8.370 nan 0.000 0.505 72 I N 1.418 121.946 120.570 -0.070 0.000 2.362 72 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 72 I C 0.402 176.444 176.117 -0.126 0.000 0.994 72 I CA -0.483 60.759 61.300 -0.097 0.000 1.158 72 I CB 2.040 40.006 38.000 -0.058 0.000 1.315 72 I HN -0.198 nan 8.210 nan 0.000 0.451 73 D N 4.629 124.897 120.400 -0.219 0.000 2.271 73 D HA 0.214 4.854 4.640 -0.000 0.000 0.206 73 D C 0.633 176.819 176.300 -0.190 0.000 0.967 73 D CA 0.735 54.604 54.000 -0.218 0.000 0.867 73 D CB 1.122 41.730 40.800 -0.321 0.000 0.960 73 D HN 0.608 nan 8.370 nan 0.000 0.509 74 A N -0.108 122.610 122.820 -0.171 0.000 2.612 74 A HA 0.545 4.865 4.320 -0.000 0.000 0.293 74 A C -1.386 176.222 177.584 0.040 0.000 1.075 74 A CA -0.570 51.434 52.037 -0.055 0.000 0.680 74 A CB 1.532 20.544 19.000 0.020 0.000 1.279 74 A HN -0.113 nan 8.150 nan 0.000 0.411 75 V N 1.301 121.230 119.914 0.024 0.000 2.555 75 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 75 V C -0.613 175.504 176.094 0.038 0.000 1.038 75 V CA -0.281 62.043 62.300 0.041 0.000 0.887 75 V CB 1.607 33.435 31.823 0.008 0.000 0.991 75 V HN 0.665 nan 8.190 nan 0.000 0.434 76 I N 3.779 124.369 120.570 0.034 0.000 2.355 76 I HA 0.645 4.815 4.170 -0.000 0.000 0.288 76 I C 0.395 176.505 176.117 -0.012 0.000 0.999 76 I CA -0.341 60.957 61.300 -0.003 0.000 1.163 76 I CB 1.640 39.615 38.000 -0.042 0.000 1.316 76 I HN 0.679 nan 8.210 nan 0.000 0.454 77 A N 8.153 130.962 122.820 -0.018 0.000 2.274 77 A HA 0.818 5.138 4.320 -0.000 0.000 0.309 77 A C -0.459 177.065 177.584 -0.101 0.000 1.226 77 A CA -0.321 51.692 52.037 -0.040 0.000 0.853 77 A CB 0.357 19.351 19.000 -0.010 0.000 1.146 77 A HN 0.699 nan 8.150 nan 0.000 0.518 78 I N 2.278 122.800 120.570 -0.081 0.000 2.478 78 I HA 0.648 4.818 4.170 -0.000 0.000 0.287 78 I C 0.437 176.513 176.117 -0.068 0.000 1.042 78 I CA -0.194 61.053 61.300 -0.088 0.000 1.067 78 I CB 2.332 40.304 38.000 -0.046 0.000 1.233 78 I HN 0.833 nan 8.210 nan 0.000 0.431 79 G N 4.433 113.177 108.800 -0.094 0.000 2.559 79 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 79 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 79 G C -2.039 172.844 174.900 -0.029 0.000 1.424 79 G CA -0.430 44.651 45.100 -0.031 0.000 0.786 79 G HN 0.248 nan 8.290 nan 0.000 0.485 80 V N 0.696 120.635 119.914 0.042 0.000 2.482 80 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 80 V C -0.424 175.762 176.094 0.153 0.000 1.026 80 V CA -0.454 61.884 62.300 0.064 0.000 0.856 80 V CB 1.291 33.140 31.823 0.044 0.000 1.001 80 V HN 0.612 nan 8.190 nan 0.000 0.424 81 L N 6.085 127.411 121.223 0.170 0.000 2.307 81 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 81 L C -0.704 176.425 176.870 0.430 0.000 1.023 81 L CA -0.346 54.665 54.840 0.286 0.000 0.810 81 L CB 1.863 43.992 42.059 0.117 0.000 1.231 81 L HN 0.485 nan 8.230 nan 0.000 0.423 82 I N 3.171 123.996 120.570 0.425 0.000 2.498 82 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 82 I C -0.011 176.189 176.117 0.138 0.000 1.032 82 I CA -0.670 60.774 61.300 0.239 0.000 1.073 82 I CB 2.057 40.138 38.000 0.135 0.000 1.251 82 I HN 0.578 nan 8.210 nan 0.000 0.426 83 R N 3.872 124.158 120.500 -0.357 0.000 2.537 83 R HA 0.348 4.688 4.340 -0.000 0.000 0.280 83 R C 0.279 176.504 176.300 -0.125 0.000 1.058 83 R CA 0.224 55.987 56.100 -0.562 0.000 1.057 83 R CB 0.697 30.442 30.300 -0.925 0.000 0.973 83 R HN 0.882 nan 8.270 nan 0.000 0.438 84 G N 1.406 110.214 108.800 0.013 0.000 2.782 84 G HA2 0.379 4.339 3.960 -0.000 0.000 0.201 84 G HA3 0.379 4.339 3.960 -0.000 0.000 0.201 84 G C 0.309 175.214 174.900 0.010 0.000 1.374 84 G CA 0.150 45.271 45.100 0.036 0.000 1.039 84 G HN 0.693 nan 8.290 nan 0.000 0.576 85 A N -1.270 121.564 122.820 0.023 0.000 2.021 85 A HA 0.320 4.640 4.320 -0.000 0.000 0.216 85 A C 1.673 179.276 177.584 0.031 0.000 1.163 85 A CA 1.887 53.932 52.037 0.014 0.000 0.676 85 A CB -0.755 18.251 19.000 0.010 0.000 0.818 85 A HN 0.969 nan 8.150 nan 0.000 0.453 86 T N -4.138 110.454 114.554 0.063 0.000 2.893 86 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 86 T C -2.253 172.529 174.700 0.136 0.000 0.991 86 T CA -1.438 60.718 62.100 0.093 0.000 0.950 86 T CB 0.992 69.923 68.868 0.104 0.000 1.223 86 T HN -0.034 nan 8.240 nan 0.000 0.585 87 P HA 0.113 nan 4.420 nan 0.000 0.249 87 P C 0.943 178.374 177.300 0.219 0.000 1.241 87 P CA 0.429 63.621 63.100 0.153 0.000 0.781 87 P CB -0.424 31.388 31.700 0.187 0.000 1.088 88 H N 0.112 119.299 119.070 0.195 0.000 2.321 88 H HA -0.228 4.328 4.556 -0.000 0.000 0.295 88 H C 1.698 177.141 175.328 0.192 0.000 1.102 88 H CA 2.008 58.181 56.048 0.209 0.000 1.266 88 H CB -0.928 28.902 29.762 0.112 0.000 1.363 88 H HN 0.076 nan 8.280 nan 0.000 0.492 89 F N 1.275 121.239 119.950 0.024 0.000 2.120 89 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 89 F C 1.983 177.721 175.800 -0.105 0.000 1.095 89 F CA 2.042 60.023 58.000 -0.032 0.000 1.249 89 F CB -0.320 38.702 39.000 0.036 0.000 0.995 89 F HN 0.228 nan 8.300 nan 0.000 0.480 90 D N -0.262 120.147 120.400 0.015 0.000 2.104 90 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 90 D C 2.126 178.197 176.300 -0.382 0.000 0.994 90 D CA 1.997 55.852 54.000 -0.242 0.000 0.830 90 D CB -0.812 39.758 40.800 -0.382 0.000 0.959 90 D HN 0.384 nan 8.370 nan 0.000 0.452 91 Y N 0.800 121.074 120.300 -0.044 0.000 2.200 91 Y HA -0.105 4.445 4.550 -0.000 0.000 0.290 91 Y C 2.446 178.336 175.900 -0.018 0.000 1.137 91 Y CA 0.281 58.364 58.100 -0.028 0.000 1.163 91 Y CB -0.420 38.020 38.460 -0.033 0.000 0.988 91 Y HN -0.023 nan 8.280 nan 0.000 0.518 92 I N -0.061 120.494 120.570 -0.024 0.000 2.202 92 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 92 I C 2.555 178.648 176.117 -0.041 0.000 1.091 92 I CA 1.480 62.802 61.300 0.038 0.000 1.368 92 I CB -1.857 36.071 38.000 -0.120 0.000 1.058 92 I HN 0.169 nan 8.210 nan 0.000 0.410 93 A N 0.295 122.960 122.820 -0.259 0.000 1.933 93 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 93 A C 2.640 180.158 177.584 -0.110 0.000 1.175 93 A CA 2.238 54.120 52.037 -0.258 0.000 0.628 93 A CB -0.831 17.823 19.000 -0.576 0.000 0.814 93 A HN 0.457 nan 8.150 nan 0.000 0.444 94 S N -0.676 114.966 115.700 -0.097 0.000 2.356 94 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 94 S C 1.853 176.441 174.600 -0.020 0.000 1.032 94 S CA 1.607 59.781 58.200 -0.045 0.000 1.005 94 S CB -0.313 62.877 63.200 -0.017 0.000 0.867 94 S HN 0.541 nan 8.310 nan 0.000 0.449 95 E N 0.686 120.897 120.200 0.019 0.000 2.216 95 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 95 E C 2.270 178.799 176.600 -0.119 0.000 0.988 95 E CA 0.639 57.013 56.400 -0.043 0.000 0.834 95 E CB -0.561 29.120 29.700 -0.032 0.000 0.772 95 E HN 0.457 nan 8.360 nan 0.000 0.479 96 V N 1.910 121.785 119.914 -0.065 0.000 2.358 96 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 96 V C 2.563 178.684 176.094 0.045 0.000 1.047 96 V CA 1.991 64.273 62.300 -0.030 0.000 1.035 96 V CB -0.754 31.092 31.823 0.037 0.000 0.658 96 V HN 0.314 nan 8.190 nan 0.000 0.452 97 S N 0.234 115.954 115.700 0.033 0.000 2.355 97 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 97 S C 2.055 176.563 174.600 -0.153 0.000 1.031 97 S CA 1.465 59.582 58.200 -0.137 0.000 0.993 97 S CB -0.463 62.546 63.200 -0.318 0.000 0.859 97 S HN 0.528 nan 8.310 nan 0.000 0.453 98 K N 1.979 122.312 120.400 -0.111 0.000 2.032 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 98 K C 2.239 178.785 176.600 -0.090 0.000 1.048 98 K CA 1.776 58.005 56.287 -0.096 0.000 0.927 98 K CB -1.213 31.245 32.500 -0.069 0.000 0.712 98 K HN 0.490 nan 8.250 nan 0.000 0.441 99 G N 1.386 110.126 108.800 -0.099 0.000 2.408 99 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 99 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 99 G C 1.736 176.592 174.900 -0.073 0.000 1.150 99 G CA 0.462 45.500 45.100 -0.104 0.000 0.776 99 G HN 0.250 nan 8.290 nan 0.000 0.542 100 L N 0.617 121.812 121.223 -0.046 0.000 2.093 100 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 100 L C 3.378 180.226 176.870 -0.036 0.000 1.085 100 L CA 0.955 55.787 54.840 -0.013 0.000 0.755 100 L CB -0.350 41.753 42.059 0.074 0.000 0.904 100 L HN 0.297 nan 8.230 nan 0.000 0.435 101 A N 0.210 122.987 122.820 -0.071 0.000 1.898 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 101 A C 2.049 179.599 177.584 -0.055 0.000 1.181 101 A CA 1.801 53.791 52.037 -0.078 0.000 0.620 101 A CB -0.512 18.420 19.000 -0.114 0.000 0.819 101 A HN 0.402 nan 8.150 nan 0.000 0.442 102 N N 0.206 118.873 118.700 -0.055 0.000 2.120 102 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 102 N C 1.623 177.112 175.510 -0.035 0.000 1.024 102 N CA 1.299 54.323 53.050 -0.044 0.000 0.852 102 N CB -0.525 37.933 38.487 -0.047 0.000 1.003 102 N HN 0.496 nan 8.380 nan 0.000 0.424 103 L N 0.035 121.235 121.223 -0.039 0.000 2.046 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 103 L C 2.463 179.319 176.870 -0.025 0.000 1.077 103 L CA 0.938 55.759 54.840 -0.032 0.000 0.747 103 L CB -0.498 41.540 42.059 -0.035 0.000 0.896 103 L HN 0.158 nan 8.230 nan 0.000 0.432 104 S N 0.085 115.768 115.700 -0.028 0.000 2.370 104 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 104 S C 1.976 176.572 174.600 -0.007 0.000 1.033 104 S CA 1.239 59.423 58.200 -0.028 0.000 1.011 104 S CB -0.169 63.008 63.200 -0.039 0.000 0.852 104 S HN 0.309 nan 8.310 nan 0.000 0.457 105 L N 0.949 122.169 121.223 -0.006 0.000 2.056 105 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 105 L C 2.798 179.673 176.870 0.008 0.000 1.078 105 L CA 1.778 56.622 54.840 0.008 0.000 0.749 105 L CB -0.720 41.337 42.059 -0.003 0.000 0.901 105 L HN 0.473 nan 8.230 nan 0.000 0.433 106 E N 0.985 121.182 120.200 -0.004 0.000 2.077 106 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 106 E C 2.105 178.706 176.600 0.003 0.000 0.989 106 E CA 1.210 57.608 56.400 -0.004 0.000 0.800 106 E CB 0.013 29.706 29.700 -0.012 0.000 0.746 106 E HN 0.486 nan 8.360 nan 0.000 0.452 107 L N 0.033 121.258 121.223 0.003 0.000 2.592 107 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 107 L C 0.358 177.246 176.870 0.031 0.000 1.127 107 L CA -0.035 54.809 54.840 0.008 0.000 0.884 107 L CB -0.065 41.992 42.059 -0.004 0.000 1.065 107 L HN 0.080 nan 8.230 nan 0.000 0.457 108 R N 1.103 121.634 120.500 0.050 0.000 3.205 108 R HA -0.193 4.146 4.340 -0.000 0.000 0.249 108 R C -0.108 176.293 176.300 0.167 0.000 0.937 108 R CA 0.625 56.798 56.100 0.122 0.000 0.641 108 R CB -1.520 28.841 30.300 0.101 0.000 1.114 108 R HN 0.302 nan 8.270 nan 0.000 0.451 109 K N 0.414 120.836 120.400 0.037 0.000 2.525 109 K HA 0.393 4.713 4.320 -0.000 0.000 0.254 109 K C -2.834 173.624 176.600 -0.236 0.000 0.934 109 K CA -2.256 53.970 56.287 -0.101 0.000 0.802 109 K CB 2.117 34.584 32.500 -0.055 0.000 1.295 109 K HN -0.277 nan 8.250 nan 0.000 0.433 110 P HA 0.122 nan 4.420 nan 0.000 0.267 110 P C -0.961 176.242 177.300 -0.163 0.000 1.209 110 P CA 0.215 63.098 63.100 -0.361 0.000 0.763 110 P CB 0.314 31.740 31.700 -0.456 0.000 0.816 111 I N 2.812 123.324 120.570 -0.096 0.000 2.439 111 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 111 I C 0.557 176.677 176.117 0.006 0.000 1.021 111 I CA -0.590 60.691 61.300 -0.032 0.000 1.091 111 I CB 2.032 40.023 38.000 -0.014 0.000 1.242 111 I HN 0.266 nan 8.210 nan 0.000 0.439 112 T N 1.936 116.504 114.554 0.024 0.000 2.934 112 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 112 T C -0.592 174.186 174.700 0.129 0.000 1.005 112 T CA -0.502 61.633 62.100 0.058 0.000 1.041 112 T CB 1.900 70.778 68.868 0.016 0.000 1.042 112 T HN 0.265 nan 8.240 nan 0.000 0.505 113 F N 2.115 122.049 119.950 -0.026 0.000 2.300 113 F HA 0.588 5.115 4.527 -0.000 0.000 0.364 113 F C 0.812 176.609 175.800 -0.005 0.000 1.090 113 F CA -1.405 56.584 58.000 -0.018 0.000 1.200 113 F CB 0.159 39.149 39.000 -0.017 0.000 1.493 113 F HN 0.858 nan 8.300 nan 0.000 0.518 114 G N 4.496 113.162 108.800 -0.225 0.000 3.782 114 G HA2 0.375 4.335 3.960 -0.000 0.000 0.288 114 G HA3 0.375 4.335 3.960 -0.000 0.000 0.288 114 G C -0.774 173.926 174.900 -0.333 0.000 1.300 114 G CA -0.117 44.860 45.100 -0.205 0.000 1.261 114 G HN 0.325 nan 8.290 nan 0.000 0.591 115 V N 1.873 121.366 119.914 -0.701 0.000 2.328 115 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 115 V C 0.307 176.167 176.094 -0.390 0.000 1.021 115 V CA -0.837 61.078 62.300 -0.643 0.000 0.838 115 V CB 1.306 32.548 31.823 -0.969 0.000 0.999 115 V HN 0.257 nan 8.190 nan 0.000 0.447 116 I N 4.806 125.284 120.570 -0.152 0.000 2.588 116 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 116 I C 0.632 176.780 176.117 0.051 0.000 1.119 116 I CA 0.409 61.696 61.300 -0.023 0.000 1.419 116 I CB 1.357 39.362 38.000 0.009 0.000 1.394 116 I HN 0.733 nan 8.210 nan 0.000 0.562 117 T N 3.241 117.877 114.554 0.136 0.000 3.150 117 T HA 0.731 5.081 4.350 -0.000 0.000 0.383 117 T C -0.446 174.477 174.700 0.371 0.000 1.313 117 T CA -0.752 61.511 62.100 0.272 0.000 1.235 117 T CB 0.834 69.823 68.868 0.201 0.000 1.088 117 T HN 0.607 nan 8.240 nan 0.000 0.556 118 A N 1.817 124.834 122.820 0.329 0.000 2.325 118 A HA 0.669 4.989 4.320 -0.000 0.000 0.333 118 A C 0.780 178.331 177.584 -0.055 0.000 1.155 118 A CA -0.738 51.371 52.037 0.119 0.000 0.814 118 A CB 0.862 19.895 19.000 0.056 0.000 1.206 118 A HN 0.598 nan 8.150 nan 0.000 0.482 119 D N 0.311 120.636 120.400 -0.125 0.000 2.234 119 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 119 D C 0.927 177.123 176.300 -0.173 0.000 0.962 119 D CA 2.098 55.953 54.000 -0.242 0.000 0.855 119 D CB 0.196 40.903 40.800 -0.156 0.000 0.951 119 D HN 0.740 nan 8.370 nan 0.000 0.500 120 T N -2.501 111.994 114.554 -0.098 0.000 2.906 120 T HA 0.313 4.663 4.350 -0.000 0.000 0.295 120 T C 0.822 175.495 174.700 -0.045 0.000 1.075 120 T CA -0.853 61.205 62.100 -0.070 0.000 1.005 120 T CB 2.008 70.840 68.868 -0.061 0.000 1.136 120 T HN -0.178 nan 8.240 nan 0.000 0.498 121 L N 0.943 122.145 121.223 -0.035 0.000 2.046 121 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 121 L C 2.542 179.389 176.870 -0.039 0.000 1.077 121 L CA 2.191 57.013 54.840 -0.029 0.000 0.747 121 L CB -0.983 41.059 42.059 -0.029 0.000 0.896 121 L HN 0.994 nan 8.230 nan 0.000 0.432 122 E N -0.915 119.258 120.200 -0.044 0.000 2.085 122 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 122 E C 2.153 178.710 176.600 -0.072 0.000 0.994 122 E CA 1.707 58.076 56.400 -0.051 0.000 0.801 122 E CB -0.149 29.523 29.700 -0.047 0.000 0.743 122 E HN 0.688 nan 8.360 nan 0.000 0.453 123 Q N -0.354 119.398 119.800 -0.081 0.000 2.124 123 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 123 Q C 2.138 178.087 176.000 -0.084 0.000 0.977 123 Q CA 1.323 57.059 55.803 -0.112 0.000 0.850 123 Q CB -0.111 28.576 28.738 -0.085 0.000 0.901 123 Q HN 0.367 nan 8.270 nan 0.000 0.429 124 A N 0.714 123.508 122.820 -0.044 0.000 1.898 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 124 A C 2.002 179.566 177.584 -0.034 0.000 1.181 124 A CA 1.058 53.081 52.037 -0.023 0.000 0.620 124 A CB -0.543 18.455 19.000 -0.003 0.000 0.819 124 A HN 0.305 nan 8.150 nan 0.000 0.442 125 I N -0.399 120.146 120.570 -0.042 0.000 2.226 125 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 125 I C 2.427 178.525 176.117 -0.031 0.000 1.100 125 I CA 1.519 62.797 61.300 -0.038 0.000 1.374 125 I CB -0.492 37.484 38.000 -0.039 0.000 1.057 125 I HN 0.413 nan 8.210 nan 0.000 0.413 126 E N 0.712 120.881 120.200 -0.052 0.000 2.130 126 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 126 E C 1.964 178.567 176.600 0.006 0.000 0.998 126 E CA 1.250 57.623 56.400 -0.046 0.000 0.806 126 E CB -0.074 29.486 29.700 -0.234 0.000 0.738 126 E HN 0.447 nan 8.360 nan 0.000 0.459 127 R N -0.640 119.850 120.500 -0.017 0.000 2.359 127 R HA 0.214 4.554 4.340 -0.000 0.000 0.231 127 R C 0.322 176.635 176.300 0.021 0.000 0.913 127 R CA 0.178 56.292 56.100 0.024 0.000 1.075 127 R CB 0.872 31.179 30.300 0.012 0.000 1.087 127 R HN -0.062 nan 8.270 nan 0.000 0.515 128 A N 0.403 123.227 122.820 0.006 0.000 3.041 128 A HA 0.485 4.805 4.320 -0.000 0.000 0.307 128 A C 0.719 178.304 177.584 0.001 0.000 1.116 128 A CA -0.011 52.027 52.037 0.003 0.000 1.001 128 A CB 0.081 19.074 19.000 -0.012 0.000 1.112 128 A HN 0.287 nan 8.150 nan 0.000 0.556 129 G N -0.353 108.449 108.800 0.004 0.000 2.135 129 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.183 129 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.183 129 G C 0.471 175.362 174.900 -0.015 0.000 1.004 129 G CA 0.832 45.926 45.100 -0.011 0.000 0.677 129 G HN 1.570 nan 8.290 nan 0.000 0.512 130 T N -2.752 111.802 114.554 0.001 0.000 2.101 130 T HA 0.517 4.867 4.350 -0.000 0.000 0.186 130 T C 1.794 176.513 174.700 0.031 0.000 0.743 130 T CA 0.784 62.888 62.100 0.007 0.000 1.232 130 T CB 0.243 69.115 68.868 0.008 0.000 2.686 130 T HN 0.522 nan 8.240 nan 0.000 0.449 131 K N 0.491 120.940 120.400 0.081 0.000 2.366 131 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 131 K C 0.750 177.421 176.600 0.117 0.000 1.044 131 K CA 1.008 57.352 56.287 0.096 0.000 0.973 131 K CB -0.347 32.224 32.500 0.119 0.000 0.767 131 K HN 0.550 nan 8.250 nan 0.000 0.475 132 H N 0.487 119.543 119.070 -0.023 0.000 2.488 132 H HA 0.320 4.876 4.556 -0.000 0.000 0.294 132 H C 0.581 175.896 175.328 -0.021 0.000 1.088 132 H CA 0.387 56.425 56.048 -0.016 0.000 1.086 132 H CB 0.708 30.468 29.762 -0.003 0.000 1.569 132 H HN 0.567 nan 8.280 nan 0.000 0.548 133 G N 0.840 109.666 108.800 0.042 0.000 2.568 133 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.222 133 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.222 133 G C -0.590 174.316 174.900 0.009 0.000 1.321 133 G CA -0.353 44.738 45.100 -0.015 0.000 0.893 133 G HN 0.490 nan 8.290 nan 0.000 0.569 134 N N 0.241 118.951 118.700 0.017 0.000 2.519 134 N HA 0.319 5.059 4.740 -0.000 0.000 0.286 134 N C 0.923 176.499 175.510 0.110 0.000 1.079 134 N CA -0.689 52.395 53.050 0.056 0.000 0.878 134 N CB 1.412 39.933 38.487 0.057 0.000 1.375 134 N HN 0.433 nan 8.380 nan 0.000 0.514 135 K N 1.837 122.283 120.400 0.077 0.000 2.288 135 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 135 K C 1.588 178.225 176.600 0.062 0.000 1.048 135 K CA 0.736 57.064 56.287 0.069 0.000 0.956 135 K CB -0.187 32.328 32.500 0.025 0.000 0.746 135 K HN 0.692 nan 8.250 nan 0.000 0.461 136 G N -0.010 108.829 108.800 0.064 0.000 2.421 136 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 136 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 136 G C 1.497 176.446 174.900 0.081 0.000 1.171 136 G CA 0.406 45.534 45.100 0.046 0.000 0.775 136 G HN 0.357 nan 8.290 nan 0.000 0.543 137 W N 1.524 122.801 121.300 -0.039 0.000 2.338 137 W HA -0.050 4.610 4.660 -0.000 0.000 0.304 137 W C 2.707 179.199 176.519 -0.045 0.000 1.212 137 W CA 1.710 59.032 57.345 -0.037 0.000 1.264 137 W CB 0.140 29.592 29.460 -0.012 0.000 1.142 137 W HN 0.355 nan 8.180 nan 0.000 0.512 138 E N -0.405 119.989 120.200 0.324 0.000 2.077 138 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 138 E C 2.288 178.908 176.600 0.034 0.000 0.989 138 E CA 1.298 57.820 56.400 0.203 0.000 0.800 138 E CB -0.648 29.158 29.700 0.177 0.000 0.746 138 E HN 0.293 nan 8.360 nan 0.000 0.452 139 A N 1.510 124.334 122.820 0.007 0.000 1.972 139 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 139 A C 2.376 179.887 177.584 -0.122 0.000 1.169 139 A CA 1.568 53.583 52.037 -0.036 0.000 0.635 139 A CB -0.542 18.439 19.000 -0.031 0.000 0.810 139 A HN 0.285 nan 8.150 nan 0.000 0.446 140 A N -0.538 122.158 122.820 -0.207 0.000 1.898 140 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 140 A C 2.106 179.423 177.584 -0.445 0.000 1.181 140 A CA 1.626 53.434 52.037 -0.382 0.000 0.620 140 A CB -0.595 18.116 19.000 -0.481 0.000 0.819 140 A HN 0.585 nan 8.150 nan 0.000 0.442 141 L N 0.008 120.961 121.223 -0.449 0.000 2.083 141 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 141 L C 2.569 179.295 176.870 -0.240 0.000 1.083 141 L CA 2.357 56.928 54.840 -0.450 0.000 0.752 141 L CB -0.473 41.365 42.059 -0.368 0.000 0.899 141 L HN 0.307 nan 8.230 nan 0.000 0.433 142 S N -0.410 115.205 115.700 -0.141 0.000 2.368 142 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 142 S C 2.085 176.645 174.600 -0.066 0.000 1.030 142 S CA 1.121 59.279 58.200 -0.070 0.000 0.999 142 S CB -0.565 62.620 63.200 -0.026 0.000 0.844 142 S HN 0.653 nan 8.310 nan 0.000 0.459 143 A N 1.307 124.078 122.820 -0.081 0.000 1.930 143 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 143 A C 2.045 179.702 177.584 0.122 0.000 1.175 143 A CA 1.040 53.083 52.037 0.010 0.000 0.627 143 A CB -0.686 18.337 19.000 0.038 0.000 0.815 143 A HN 0.476 nan 8.150 nan 0.000 0.443 144 I N -0.499 120.070 120.570 -0.003 0.000 2.163 144 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 144 I C 2.582 178.726 176.117 0.045 0.000 1.085 144 I CA 2.009 63.355 61.300 0.077 0.000 1.347 144 I CB -0.321 37.582 38.000 -0.162 0.000 1.044 144 I HN 0.555 nan 8.210 nan 0.000 0.408 145 E N 0.745 120.933 120.200 -0.020 0.000 2.051 145 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 145 E C 2.376 179.002 176.600 0.043 0.000 0.991 145 E CA 1.325 57.730 56.400 0.008 0.000 0.799 145 E CB 0.080 29.777 29.700 -0.006 0.000 0.748 145 E HN 0.276 nan 8.360 nan 0.000 0.449 146 M N 0.365 119.975 119.600 0.016 0.000 2.132 146 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 146 M C 2.447 178.739 176.300 -0.014 0.000 1.065 146 M CA 1.412 56.703 55.300 -0.015 0.000 1.122 146 M CB -1.031 31.487 32.600 -0.138 0.000 1.365 146 M HN 0.253 nan 8.290 nan 0.000 0.411 147 A N 0.715 123.532 122.820 -0.005 0.000 1.902 147 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 147 A C 1.989 179.615 177.584 0.069 0.000 1.181 147 A CA 2.078 54.112 52.037 -0.005 0.000 0.623 147 A CB -1.147 17.818 19.000 -0.058 0.000 0.818 147 A HN 0.616 nan 8.150 nan 0.000 0.443 148 N N -0.545 118.202 118.700 0.079 0.000 2.120 148 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 148 N C 1.672 177.263 175.510 0.134 0.000 1.024 148 N CA 1.208 54.311 53.050 0.088 0.000 0.852 148 N CB -0.238 38.293 38.487 0.072 0.000 1.003 148 N HN 0.414 nan 8.380 nan 0.000 0.424 149 L N 0.194 121.520 121.223 0.173 0.000 2.042 149 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 149 L C 1.447 178.478 176.870 0.268 0.000 1.076 149 L CA 1.684 56.661 54.840 0.228 0.000 0.749 149 L CB -0.579 41.641 42.059 0.268 0.000 0.893 149 L HN 0.076 nan 8.230 nan 0.000 0.432 150 F N 0.198 120.156 119.950 0.013 0.000 2.407 150 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 150 F C 2.262 178.064 175.800 0.003 0.000 1.097 150 F CA 0.862 58.858 58.000 -0.006 0.000 1.422 150 F CB -0.581 38.407 39.000 -0.020 0.000 1.067 150 F HN 0.113 nan 8.300 nan 0.000 0.539 151 K N -0.277 120.218 120.400 0.158 0.000 2.152 151 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 151 K C 2.087 178.728 176.600 0.069 0.000 1.048 151 K CA 1.796 58.135 56.287 0.086 0.000 0.933 151 K CB -0.283 32.258 32.500 0.067 0.000 0.721 151 K HN 0.328 nan 8.250 nan 0.000 0.447 152 S N -0.115 115.642 115.700 0.096 0.000 2.497 152 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 152 S C 1.771 176.427 174.600 0.094 0.000 1.037 152 S CA -0.210 58.071 58.200 0.136 0.000 0.920 152 S CB -0.015 63.314 63.200 0.216 0.000 0.800 152 S HN 0.117 nan 8.310 nan 0.000 0.505 153 L N 1.605 122.770 121.223 -0.096 0.000 2.209 153 L HA 0.425 4.765 4.340 -0.000 0.000 0.207 153 L C 1.067 177.657 176.870 -0.468 0.000 1.094 153 L CA 0.912 55.484 54.840 -0.445 0.000 0.790 153 L CB -0.457 41.225 42.059 -0.628 0.000 0.932 153 L HN 0.240 nan 8.230 nan 0.000 0.447 154 R N 0.000 120.243 120.500 -0.428 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.880 56.100 -0.367 0.000 0.921 154 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535