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 1xg5_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARPGMERWRD RLALVTGASG GIGAAVARAL VQQGLKVVGC ARTVGNIEEL DATA SEQUENCE AAECKSAGYP GTLIPYRCDL SNEEDILSMF SAIRSQHSGV DICINNAGLA DATA SEQUENCE RPDTLLSGST SGWKDMFNVN VLALSICTRE AYQSMKERNV DDGHIININS DATA SEQUENCE MSGHRVLPLS VTHFYSATKY AVTALTEGLR QELREAQTHI RATCISPGVV DATA SEQUENCE ETQFAFKLHD KDPEKAAATY EQMKCLKPED VAEAVIYVLS TPAHIQIGDI DATA SEQUENCE QMRPTGS 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 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 0.479 120.995 120.500 0.027 0.000 2.543 3 R HA 0.347 4.688 4.340 0.000 0.000 0.277 3 R C -2.551 173.776 176.300 0.045 0.000 1.074 3 R CA -1.449 54.671 56.100 0.034 0.000 1.076 3 R CB -0.118 30.203 30.300 0.036 0.000 0.993 3 R HN 0.396 nan 8.270 nan 0.000 0.459 4 P HA -0.064 nan 4.420 nan 0.000 0.258 4 P C 0.682 178.015 177.300 0.054 0.000 1.172 4 P CA 1.170 64.295 63.100 0.042 0.000 0.762 4 P CB 0.308 32.033 31.700 0.041 0.000 0.764 5 G N 3.306 112.135 108.800 0.048 0.000 2.259 5 G HA2 -0.253 3.708 3.960 0.000 0.000 0.217 5 G HA3 -0.253 3.708 3.960 0.000 0.000 0.217 5 G C 0.862 175.826 174.900 0.107 0.000 1.001 5 G CA -0.134 45.001 45.100 0.059 0.000 0.627 5 G HN 0.404 nan 8.290 nan 0.000 0.501 6 M N 0.859 120.534 119.600 0.126 0.000 2.556 6 M HA 0.230 4.710 4.480 0.000 0.000 0.245 6 M C 1.965 178.360 176.300 0.158 0.000 1.128 6 M CA 1.079 56.511 55.300 0.220 0.000 1.069 6 M CB -0.466 32.223 32.600 0.149 0.000 1.469 6 M HN 0.458 nan 8.290 nan 0.000 0.494 7 E N 0.984 121.220 120.200 0.060 0.000 2.110 7 E HA -0.194 4.156 4.350 0.000 0.000 0.193 7 E C 1.841 178.427 176.600 -0.023 0.000 0.988 7 E CA 1.255 57.669 56.400 0.023 0.000 0.804 7 E CB -0.453 29.247 29.700 -0.001 0.000 0.745 7 E HN 0.571 nan 8.360 nan 0.000 0.458 8 R N -0.026 120.395 120.500 -0.131 0.000 2.285 8 R HA -0.082 4.258 4.340 0.000 0.000 0.213 8 R C 1.013 177.107 176.300 -0.344 0.000 1.068 8 R CA 1.092 57.019 56.100 -0.288 0.000 1.004 8 R CB -0.429 29.611 30.300 -0.434 0.000 0.873 8 R HN 0.274 nan 8.270 nan 0.000 0.467 9 W N 1.061 122.362 121.300 0.001 0.000 3.211 9 W HA 0.166 4.826 4.660 0.000 0.000 0.292 9 W C 0.703 177.221 176.519 -0.002 0.000 1.268 9 W CA -0.830 56.516 57.345 0.001 0.000 1.702 9 W CB 0.443 29.899 29.460 -0.007 0.000 1.092 9 W HN -0.188 nan 8.180 nan 0.000 0.643 10 R N 2.080 122.682 120.500 0.169 0.000 2.523 10 R HA -0.097 4.243 4.340 0.000 0.000 0.281 10 R C 0.603 176.962 176.300 0.099 0.000 0.969 10 R CA 1.233 57.400 56.100 0.111 0.000 1.093 10 R CB -0.808 29.530 30.300 0.063 0.000 0.917 10 R HN 0.424 nan 8.270 nan 0.000 0.408 11 D N 0.583 121.035 120.400 0.086 0.000 2.978 11 D HA -0.197 4.444 4.640 0.000 0.000 0.205 11 D C -0.025 176.328 176.300 0.087 0.000 1.093 11 D CA 1.743 55.786 54.000 0.072 0.000 1.006 11 D CB -0.618 40.216 40.800 0.058 0.000 1.116 11 D HN 0.672 nan 8.370 nan 0.000 0.419 12 R N 0.041 120.619 120.500 0.130 0.000 2.560 12 R HA 0.594 4.934 4.340 0.000 0.000 0.270 12 R C 0.436 176.798 176.300 0.103 0.000 1.074 12 R CA -0.644 55.548 56.100 0.154 0.000 1.140 12 R CB 1.078 31.547 30.300 0.282 0.000 1.073 12 R HN 0.053 nan 8.270 nan 0.000 0.527 13 L N 1.360 122.630 121.223 0.079 0.000 2.272 13 L HA 0.478 4.818 4.340 0.000 0.000 0.289 13 L C -0.834 176.024 176.870 -0.020 0.000 1.032 13 L CA -0.145 54.702 54.840 0.011 0.000 0.810 13 L CB 1.245 43.307 42.059 0.005 0.000 1.205 13 L HN 0.730 nan 8.230 nan 0.000 0.422 14 A N 5.280 128.058 122.820 -0.070 0.000 2.317 14 A HA 0.608 4.928 4.320 0.000 0.000 0.327 14 A C -1.150 176.368 177.584 -0.110 0.000 1.178 14 A CA -0.602 51.372 52.037 -0.105 0.000 0.817 14 A CB 1.276 20.187 19.000 -0.148 0.000 1.189 14 A HN 0.661 nan 8.150 nan 0.000 0.489 15 L N 3.528 124.687 121.223 -0.107 0.000 2.275 15 L HA 0.639 4.979 4.340 0.000 0.000 0.288 15 L C -0.904 175.911 176.870 -0.091 0.000 1.046 15 L CA 0.026 54.788 54.840 -0.129 0.000 0.805 15 L CB 1.401 43.359 42.059 -0.169 0.000 1.193 15 L HN 0.360 nan 8.230 nan 0.000 0.426 16 V N 4.309 124.174 119.914 -0.082 0.000 2.350 16 V HA 0.414 4.534 4.120 0.000 0.000 0.285 16 V C 0.291 176.365 176.094 -0.033 0.000 1.014 16 V CA -0.373 61.894 62.300 -0.054 0.000 0.831 16 V CB 1.444 33.236 31.823 -0.053 0.000 1.000 16 V HN 0.909 nan 8.190 nan 0.000 0.433 17 T N 0.854 115.399 114.554 -0.014 0.000 2.910 17 T HA 0.550 4.900 4.350 0.000 0.000 0.293 17 T C 0.963 175.677 174.700 0.023 0.000 1.015 17 T CA 0.365 62.469 62.100 0.008 0.000 1.094 17 T CB 1.391 70.274 68.868 0.025 0.000 0.968 17 T HN 1.929 nan 8.240 nan 0.000 0.521 18 G N 0.962 109.783 108.800 0.035 0.000 2.298 18 G HA2 0.017 3.977 3.960 0.000 0.000 0.287 18 G HA3 0.017 3.977 3.960 0.000 0.000 0.287 18 G C 0.612 175.533 174.900 0.036 0.000 1.075 18 G CA -0.084 45.044 45.100 0.045 0.000 0.960 18 G HN 1.526 nan 8.290 nan 0.000 0.502 19 A N -0.158 122.677 122.820 0.026 0.000 2.275 19 A HA 0.528 4.848 4.320 0.000 0.000 0.212 19 A C 2.217 179.814 177.584 0.021 0.000 1.201 19 A CA 1.514 53.561 52.037 0.017 0.000 0.843 19 A CB -0.175 18.829 19.000 0.007 0.000 0.873 19 A HN 1.647 nan 8.150 nan 0.000 0.492 20 S N -1.448 114.268 115.700 0.027 0.000 2.603 20 S HA 0.464 4.935 4.470 0.000 0.000 0.220 20 S C 0.843 175.457 174.600 0.023 0.000 0.967 20 S CA 0.380 58.594 58.200 0.023 0.000 0.920 20 S CB -0.089 63.125 63.200 0.023 0.000 0.773 20 S HN 1.202 nan 8.310 nan 0.000 0.529 21 G N -1.368 107.450 108.800 0.030 0.000 2.349 21 G HA2 0.562 4.523 3.960 0.000 0.000 0.294 21 G HA3 0.562 4.523 3.960 0.000 0.000 0.294 21 G C 0.098 175.022 174.900 0.039 0.000 1.380 21 G CA -0.016 45.103 45.100 0.031 0.000 0.811 21 G HN 1.139 nan 8.290 nan 0.000 0.519 22 G N -0.724 108.099 108.800 0.038 0.000 2.582 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.288 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.288 22 G C 1.336 176.252 174.900 0.027 0.000 1.247 22 G CA 0.812 45.938 45.100 0.044 0.000 0.972 22 G HN 1.354 nan 8.290 nan 0.000 0.557 23 I N 1.551 122.141 120.570 0.033 0.000 2.226 23 I HA -0.067 4.103 4.170 0.000 0.000 0.245 23 I C 3.085 179.207 176.117 0.009 0.000 1.100 23 I CA 1.906 63.214 61.300 0.014 0.000 1.374 23 I CB -0.729 37.281 38.000 0.016 0.000 1.057 23 I HN 0.647 nan 8.210 nan 0.000 0.413 24 G N 0.423 109.236 108.800 0.022 0.000 2.422 24 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 24 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 24 G C 1.859 176.760 174.900 0.002 0.000 1.146 24 G CA 0.804 45.910 45.100 0.010 0.000 0.769 24 G HN 0.490 nan 8.290 nan 0.000 0.547 25 A N 1.183 124.009 122.820 0.010 0.000 1.902 25 A HA 0.290 4.610 4.320 0.000 0.000 0.217 25 A C 2.816 180.399 177.584 -0.001 0.000 1.181 25 A CA 2.180 54.221 52.037 0.007 0.000 0.623 25 A CB -0.768 18.239 19.000 0.013 0.000 0.818 25 A HN 0.752 nan 8.150 nan 0.000 0.443 26 A N -0.547 122.270 122.820 -0.005 0.000 1.902 26 A HA 0.001 4.321 4.320 0.000 0.000 0.217 26 A C 2.230 179.795 177.584 -0.032 0.000 1.181 26 A CA 1.797 53.825 52.037 -0.015 0.000 0.623 26 A CB -0.910 18.081 19.000 -0.016 0.000 0.818 26 A HN 0.381 nan 8.150 nan 0.000 0.443 27 V N -0.133 119.760 119.914 -0.035 0.000 2.295 27 V HA -0.245 3.875 4.120 0.000 0.000 0.246 27 V C 3.069 179.126 176.094 -0.063 0.000 1.049 27 V CA 1.927 64.194 62.300 -0.055 0.000 1.024 27 V CB -1.289 30.500 31.823 -0.057 0.000 0.648 27 V HN 0.619 nan 8.190 nan 0.000 0.447 28 A N 0.052 122.845 122.820 -0.045 0.000 1.883 28 A HA -0.287 4.033 4.320 0.000 0.000 0.217 28 A C 2.429 179.988 177.584 -0.042 0.000 1.186 28 A CA 2.239 54.250 52.037 -0.043 0.000 0.624 28 A CB -0.623 18.363 19.000 -0.023 0.000 0.822 28 A HN 0.484 nan 8.150 nan 0.000 0.444 29 R N -0.424 120.058 120.500 -0.029 0.000 2.073 29 R HA -0.121 4.219 4.340 0.000 0.000 0.234 29 R C 2.321 178.545 176.300 -0.126 0.000 1.134 29 R CA 1.532 57.614 56.100 -0.031 0.000 0.952 29 R CB -0.441 29.864 30.300 0.009 0.000 0.850 29 R HN 0.442 nan 8.270 nan 0.000 0.433 30 A N 1.121 123.872 122.820 -0.114 0.000 1.902 30 A HA -0.125 4.195 4.320 0.000 0.000 0.217 30 A C 2.229 179.724 177.584 -0.148 0.000 1.181 30 A CA 1.235 53.186 52.037 -0.143 0.000 0.623 30 A CB -0.506 18.434 19.000 -0.100 0.000 0.818 30 A HN 0.351 nan 8.150 nan 0.000 0.443 31 L N -0.630 120.521 121.223 -0.120 0.000 2.093 31 L HA -0.131 4.209 4.340 0.000 0.000 0.208 31 L C 2.474 179.287 176.870 -0.095 0.000 1.085 31 L CA 0.837 55.610 54.840 -0.111 0.000 0.755 31 L CB -0.536 41.453 42.059 -0.116 0.000 0.904 31 L HN 0.236 nan 8.230 nan 0.000 0.435 32 V N -0.378 119.482 119.914 -0.091 0.000 2.358 32 V HA -0.293 3.827 4.120 0.000 0.000 0.246 32 V C 2.431 178.451 176.094 -0.124 0.000 1.047 32 V CA 1.611 63.880 62.300 -0.051 0.000 1.035 32 V CB -0.547 31.293 31.823 0.027 0.000 0.658 32 V HN 0.497 nan 8.190 nan 0.000 0.452 33 Q N -0.539 119.049 119.800 -0.354 0.000 2.181 33 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 33 Q C 1.997 177.873 176.000 -0.206 0.000 0.980 33 Q CA 1.229 56.716 55.803 -0.526 0.000 0.862 33 Q CB -0.127 28.215 28.738 -0.660 0.000 0.905 33 Q HN 0.565 nan 8.270 nan 0.000 0.429 34 Q N -1.152 118.572 119.800 -0.127 0.000 2.320 34 Q HA 0.113 4.453 4.340 0.000 0.000 0.201 34 Q C 0.747 176.747 176.000 0.001 0.000 0.910 34 Q CA 0.730 56.505 55.803 -0.048 0.000 0.946 34 Q CB 1.238 29.955 28.738 -0.035 0.000 1.062 34 Q HN 0.532 nan 8.270 nan 0.000 0.503 35 G N 0.642 109.441 108.800 -0.002 0.000 2.131 35 G HA2 -0.237 3.724 3.960 0.000 0.000 0.223 35 G HA3 -0.237 3.724 3.960 0.000 0.000 0.223 35 G C -0.231 174.694 174.900 0.041 0.000 0.990 35 G CA -0.166 44.953 45.100 0.032 0.000 0.671 35 G HN 0.218 nan 8.290 nan 0.000 0.521 36 L N 0.448 121.684 121.223 0.023 0.000 2.421 36 L HA 0.635 4.975 4.340 0.000 0.000 0.263 36 L C 0.988 177.862 176.870 0.005 0.000 1.122 36 L CA -0.517 54.338 54.840 0.024 0.000 0.804 36 L CB 1.152 43.206 42.059 -0.009 0.000 1.150 36 L HN 0.059 nan 8.230 nan 0.000 0.457 37 K N 1.251 121.652 120.400 0.001 0.000 2.297 37 K HA 0.524 4.844 4.320 0.000 0.000 0.286 37 K C -0.975 175.583 176.600 -0.070 0.000 1.053 37 K CA -0.423 55.841 56.287 -0.037 0.000 0.940 37 K CB 0.554 33.030 32.500 -0.041 0.000 1.019 37 K HN 0.395 nan 8.250 nan 0.000 0.475 38 V N 4.960 124.824 119.914 -0.085 0.000 2.487 38 V HA 0.380 4.500 4.120 0.000 0.000 0.298 38 V C -0.307 175.717 176.094 -0.116 0.000 1.028 38 V CA -0.985 61.258 62.300 -0.094 0.000 0.860 38 V CB 2.092 33.874 31.823 -0.069 0.000 0.991 38 V HN 0.690 nan 8.190 nan 0.000 0.427 39 V N 4.288 124.119 119.914 -0.139 0.000 2.385 39 V HA 0.597 4.717 4.120 0.000 0.000 0.269 39 V C 0.873 176.914 176.094 -0.088 0.000 1.043 39 V CA -0.063 62.158 62.300 -0.131 0.000 0.906 39 V CB 1.270 32.976 31.823 -0.195 0.000 0.995 39 V HN 0.962 nan 8.190 nan 0.000 0.467 40 G N 3.789 112.567 108.800 -0.037 0.000 2.368 40 G HA2 0.574 4.534 3.960 0.000 0.000 0.320 40 G HA3 0.574 4.534 3.960 0.000 0.000 0.320 40 G C -0.386 174.529 174.900 0.025 0.000 1.158 40 G CA -0.381 44.710 45.100 -0.015 0.000 0.912 40 G HN 1.040 nan 8.290 nan 0.000 0.456 41 C N 1.210 120.525 119.300 0.024 0.000 2.802 41 C HA 1.039 5.499 4.460 0.000 0.000 0.307 41 C C 0.208 175.232 174.990 0.058 0.000 1.222 41 C CA -0.134 58.928 59.018 0.073 0.000 1.580 41 C CB 0.996 28.782 27.740 0.077 0.000 2.119 41 C HN 1.729 nan 8.230 nan 0.000 0.479 42 A N 2.370 125.232 122.820 0.070 0.000 2.456 42 A HA 0.671 4.991 4.320 0.000 0.000 0.294 42 A C 0.280 177.893 177.584 0.049 0.000 1.057 42 A CA -0.687 51.382 52.037 0.054 0.000 0.623 42 A CB 0.257 19.282 19.000 0.041 0.000 1.338 42 A HN 0.856 nan 8.150 nan 0.000 0.464 43 R N -0.408 120.114 120.500 0.038 0.000 2.090 43 R HA 0.042 4.382 4.340 0.000 0.000 0.228 43 R C 0.095 176.403 176.300 0.013 0.000 1.110 43 R CA 1.635 57.751 56.100 0.026 0.000 0.973 43 R CB -0.190 30.124 30.300 0.023 0.000 0.869 43 R HN 0.632 nan 8.270 nan 0.000 0.440 44 T N 1.329 115.892 114.554 0.014 0.000 3.945 44 T HA 0.063 4.413 4.350 0.000 0.000 0.306 44 T C 1.071 175.773 174.700 0.004 0.000 1.475 44 T CA -0.066 62.038 62.100 0.007 0.000 1.177 44 T CB 0.881 69.753 68.868 0.008 0.000 1.272 44 T HN -0.035 nan 8.240 nan 0.000 0.930 45 V N 2.561 122.473 119.914 -0.004 0.000 2.626 45 V HA -0.044 4.076 4.120 0.000 0.000 0.252 45 V C 2.320 178.408 176.094 -0.009 0.000 1.067 45 V CA 2.355 64.650 62.300 -0.008 0.000 1.081 45 V CB -0.757 31.047 31.823 -0.032 0.000 0.686 45 V HN 0.808 nan 8.190 nan 0.000 0.468 46 G N 0.044 108.837 108.800 -0.011 0.000 2.442 46 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 46 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 46 G C 1.356 176.253 174.900 -0.005 0.000 1.141 46 G CA 1.024 46.118 45.100 -0.010 0.000 0.763 46 G HN 0.576 nan 8.290 nan 0.000 0.554 47 N N 0.608 119.308 118.700 -0.002 0.000 2.166 47 N HA -0.042 4.698 4.740 0.000 0.000 0.186 47 N C 2.149 177.662 175.510 0.005 0.000 1.019 47 N CA 0.818 53.869 53.050 0.002 0.000 0.856 47 N CB -0.226 38.264 38.487 0.005 0.000 0.993 47 N HN 0.415 nan 8.380 nan 0.000 0.426 48 I N 0.679 121.253 120.570 0.007 0.000 2.500 48 I HA -0.130 4.040 4.170 0.000 0.000 0.252 48 I C 1.745 177.867 176.117 0.007 0.000 1.142 48 I CA 0.818 62.124 61.300 0.010 0.000 1.451 48 I CB -0.233 37.776 38.000 0.015 0.000 1.093 48 I HN 0.116 nan 8.210 nan 0.000 0.430 49 E N 1.160 121.361 120.200 0.002 0.000 2.077 49 E HA -0.229 4.121 4.350 0.000 0.000 0.193 49 E C 2.020 178.620 176.600 -0.000 0.000 0.989 49 E CA 1.234 57.634 56.400 -0.001 0.000 0.800 49 E CB -0.053 29.643 29.700 -0.007 0.000 0.746 49 E HN 0.523 nan 8.360 nan 0.000 0.452 50 E N 0.498 120.697 120.200 -0.001 0.000 2.106 50 E HA -0.178 4.172 4.350 0.000 0.000 0.192 50 E C 2.087 178.689 176.600 0.003 0.000 0.984 50 E CA 0.536 56.935 56.400 -0.002 0.000 0.806 50 E CB -0.035 29.663 29.700 -0.003 0.000 0.750 50 E HN 0.092 nan 8.360 nan 0.000 0.458 51 L N 1.072 122.300 121.223 0.010 0.000 2.046 51 L HA -0.118 4.223 4.340 0.000 0.000 0.208 51 L C 2.200 179.086 176.870 0.026 0.000 1.077 51 L CA 1.940 56.792 54.840 0.021 0.000 0.747 51 L CB -0.608 41.465 42.059 0.024 0.000 0.896 51 L HN 0.038 nan 8.230 nan 0.000 0.432 52 A N -0.529 122.302 122.820 0.019 0.000 1.902 52 A HA -0.112 4.208 4.320 0.000 0.000 0.217 52 A C 2.451 180.040 177.584 0.008 0.000 1.181 52 A CA 1.814 53.862 52.037 0.020 0.000 0.623 52 A CB -1.141 17.867 19.000 0.013 0.000 0.818 52 A HN 0.572 nan 8.150 nan 0.000 0.443 53 A N -0.332 122.487 122.820 -0.002 0.000 1.902 53 A HA -0.184 4.136 4.320 0.000 0.000 0.217 53 A C 2.062 179.627 177.584 -0.032 0.000 1.181 53 A CA 1.761 53.788 52.037 -0.015 0.000 0.623 53 A CB -0.545 18.446 19.000 -0.014 0.000 0.818 53 A HN 0.684 nan 8.150 nan 0.000 0.443 54 E N -0.400 119.785 120.200 -0.024 0.000 2.058 54 E HA -0.224 4.126 4.350 0.000 0.000 0.194 54 E C 1.995 178.537 176.600 -0.098 0.000 0.997 54 E CA 1.708 58.082 56.400 -0.044 0.000 0.801 54 E CB -0.314 29.382 29.700 -0.007 0.000 0.746 54 E HN 0.605 nan 8.360 nan 0.000 0.450 55 C N 0.529 119.810 119.300 -0.032 0.000 2.429 55 C HA -0.091 4.370 4.460 0.000 0.000 0.277 55 C C 2.889 177.783 174.990 -0.161 0.000 1.262 55 C CA 1.251 60.251 59.018 -0.029 0.000 1.733 55 C CB -0.847 27.007 27.740 0.189 0.000 2.010 55 C HN 0.407 nan 8.230 nan 0.000 0.483 56 K N 0.725 121.081 120.400 -0.073 0.000 2.057 56 K HA -0.120 4.200 4.320 0.000 0.000 0.207 56 K C 2.128 178.658 176.600 -0.116 0.000 1.049 56 K CA 2.010 58.257 56.287 -0.068 0.000 0.931 56 K CB -0.822 31.660 32.500 -0.030 0.000 0.714 56 K HN 0.641 nan 8.250 nan 0.000 0.440 57 S N -0.100 115.524 115.700 -0.126 0.000 2.382 57 S HA -0.017 4.453 4.470 0.000 0.000 0.228 57 S C 2.055 176.540 174.600 -0.193 0.000 1.027 57 S CA 1.132 59.256 58.200 -0.127 0.000 0.991 57 S CB -0.451 62.690 63.200 -0.098 0.000 0.823 57 S HN 0.699 nan 8.310 nan 0.000 0.469 58 A N 0.347 122.956 122.820 -0.352 0.000 2.168 58 A HA 0.395 4.715 4.320 0.000 0.000 0.215 58 A C 1.706 179.028 177.584 -0.438 0.000 1.152 58 A CA 1.021 52.739 52.037 -0.532 0.000 0.716 58 A CB -0.887 17.419 19.000 -1.157 0.000 0.794 58 A HN 0.964 nan 8.150 nan 0.000 0.465 59 G N -2.105 106.517 108.800 -0.297 0.000 2.176 59 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 59 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 59 G C -0.107 174.788 174.900 -0.008 0.000 1.024 59 G CA 0.172 45.203 45.100 -0.116 0.000 0.755 59 G HN 0.361 nan 8.290 nan 0.000 0.507 60 Y N -0.035 120.266 120.300 0.003 0.000 2.578 60 Y HA 0.238 4.788 4.550 0.000 0.000 0.339 60 Y C 0.091 175.995 175.900 0.006 0.000 1.231 60 Y CA -1.350 56.752 58.100 0.004 0.000 1.461 60 Y CB 0.121 38.582 38.460 0.001 0.000 1.323 60 Y HN 0.085 nan 8.280 nan 0.000 0.590 61 P HA -0.022 nan 4.420 nan 0.000 0.219 61 P C 0.717 178.066 177.300 0.083 0.000 1.150 61 P CA 1.019 64.179 63.100 0.099 0.000 0.814 61 P CB 0.281 32.024 31.700 0.072 0.000 0.787 62 G N -0.532 108.318 108.800 0.084 0.000 2.535 62 G HA2 0.427 4.387 3.960 0.000 0.000 0.282 62 G HA3 0.427 4.387 3.960 0.000 0.000 0.282 62 G C -0.844 174.093 174.900 0.063 0.000 1.350 62 G CA 0.012 45.146 45.100 0.056 0.000 1.039 62 G HN 0.054 nan 8.290 nan 0.000 0.509 63 T N -0.215 114.359 114.554 0.034 0.000 2.952 63 T HA 0.403 4.753 4.350 0.000 0.000 0.305 63 T C -1.228 173.472 174.700 0.000 0.000 1.064 63 T CA -0.340 61.775 62.100 0.025 0.000 1.008 63 T CB 1.817 70.694 68.868 0.015 0.000 1.078 63 T HN 0.411 nan 8.240 nan 0.000 0.459 64 L N 3.920 125.148 121.223 0.009 0.000 2.282 64 L HA 0.678 5.018 4.340 0.000 0.000 0.288 64 L C -1.171 175.689 176.870 -0.017 0.000 1.033 64 L CA -0.508 54.327 54.840 -0.008 0.000 0.807 64 L CB 0.563 42.629 42.059 0.012 0.000 1.209 64 L HN 0.625 nan 8.230 nan 0.000 0.423 65 I N 7.686 128.229 120.570 -0.046 0.000 2.330 65 I HA 0.374 4.544 4.170 0.000 0.000 0.286 65 I C -2.098 174.027 176.117 0.012 0.000 1.025 65 I CA -1.708 59.572 61.300 -0.032 0.000 1.197 65 I CB 1.207 39.132 38.000 -0.126 0.000 1.358 65 I HN 0.524 nan 8.210 nan 0.000 0.467 66 P HA 0.169 nan 4.420 nan 0.000 0.275 66 P C -1.456 175.902 177.300 0.097 0.000 1.228 66 P CA -0.194 62.932 63.100 0.044 0.000 0.786 66 P CB 0.460 32.169 31.700 0.014 0.000 0.927 67 Y N 1.045 121.328 120.300 -0.029 0.000 2.401 67 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 67 Y C -0.078 175.811 175.900 -0.018 0.000 1.071 67 Y CA -1.086 56.999 58.100 -0.024 0.000 1.049 67 Y CB 1.801 40.235 38.460 -0.044 0.000 1.239 67 Y HN 0.180 nan 8.280 nan 0.000 0.437 68 R N 5.224 125.589 120.500 -0.226 0.000 2.316 68 R HA 0.528 4.868 4.340 0.000 0.000 0.314 68 R C -1.610 174.740 176.300 0.082 0.000 1.069 68 R CA 0.161 56.219 56.100 -0.070 0.000 0.959 68 R CB 0.210 30.430 30.300 -0.134 0.000 0.987 68 R HN 0.743 nan 8.270 nan 0.000 0.446 69 C N 4.603 123.996 119.300 0.155 0.000 2.752 69 C HA 0.257 4.717 4.460 0.000 0.000 0.360 69 C C -1.241 173.811 174.990 0.104 0.000 1.081 69 C CA -0.877 58.253 59.018 0.186 0.000 1.272 69 C CB 1.526 29.415 27.740 0.248 0.000 1.754 69 C HN 0.870 nan 8.230 nan 0.000 0.483 70 D N 4.273 124.724 120.400 0.085 0.000 2.347 70 D HA 0.274 4.914 4.640 0.000 0.000 0.235 70 D C 0.944 177.283 176.300 0.065 0.000 1.149 70 D CA -0.135 53.902 54.000 0.063 0.000 0.850 70 D CB 0.934 41.763 40.800 0.049 0.000 1.061 70 D HN 0.687 nan 8.370 nan 0.000 0.487 71 L N 2.769 124.027 121.223 0.058 0.000 2.465 71 L HA -0.106 4.234 4.340 0.000 0.000 0.224 71 L C 2.234 179.126 176.870 0.036 0.000 1.145 71 L CA 0.636 55.507 54.840 0.052 0.000 0.834 71 L CB -0.285 41.802 42.059 0.047 0.000 0.944 71 L HN 0.376 nan 8.230 nan 0.000 0.451 72 S N -1.402 114.320 115.700 0.037 0.000 2.561 72 S HA -0.068 4.402 4.470 0.000 0.000 0.225 72 S C 0.911 175.534 174.600 0.039 0.000 0.977 72 S CA -0.005 58.215 58.200 0.033 0.000 0.926 72 S CB -0.311 62.913 63.200 0.039 0.000 0.769 72 S HN 0.417 nan 8.310 nan 0.000 0.533 73 N N 1.481 120.208 118.700 0.045 0.000 2.518 73 N HA 0.177 4.917 4.740 0.000 0.000 0.254 73 N C 0.433 175.976 175.510 0.054 0.000 0.979 73 N CA -0.166 52.914 53.050 0.049 0.000 0.930 73 N CB 1.695 40.213 38.487 0.052 0.000 1.152 73 N HN 0.440 nan 8.380 nan 0.000 0.505 74 E N 2.480 122.708 120.200 0.047 0.000 2.085 74 E HA -0.192 4.158 4.350 0.000 0.000 0.194 74 E C 0.531 177.167 176.600 0.059 0.000 0.994 74 E CA 1.240 57.668 56.400 0.047 0.000 0.801 74 E CB 0.367 30.088 29.700 0.035 0.000 0.743 74 E HN 0.525 nan 8.360 nan 0.000 0.453 75 E N 0.824 121.058 120.200 0.057 0.000 2.110 75 E HA -0.188 4.162 4.350 0.000 0.000 0.193 75 E C 1.774 178.425 176.600 0.084 0.000 0.988 75 E CA 0.964 57.402 56.400 0.063 0.000 0.804 75 E CB -0.309 29.423 29.700 0.053 0.000 0.745 75 E HN 0.327 nan 8.360 nan 0.000 0.458 76 D N 0.472 120.926 120.400 0.089 0.000 2.123 76 D HA -0.104 4.536 4.640 0.000 0.000 0.196 76 D C 2.063 178.446 176.300 0.139 0.000 0.992 76 D CA 0.694 54.765 54.000 0.118 0.000 0.833 76 D CB -0.149 40.715 40.800 0.107 0.000 0.954 76 D HN 0.163 nan 8.370 nan 0.000 0.455 77 I N 0.208 120.854 120.570 0.126 0.000 2.179 77 I HA -0.245 3.925 4.170 0.000 0.000 0.242 77 I C 2.464 178.723 176.117 0.237 0.000 1.088 77 I CA 0.561 61.963 61.300 0.170 0.000 1.357 77 I CB -0.206 37.893 38.000 0.165 0.000 1.051 77 I HN 0.040 nan 8.210 nan 0.000 0.409 78 L N -0.117 121.200 121.223 0.158 0.000 2.042 78 L HA -0.243 4.097 4.340 0.000 0.000 0.210 78 L C 2.738 179.699 176.870 0.151 0.000 1.076 78 L CA 1.564 56.490 54.840 0.143 0.000 0.749 78 L CB -0.715 41.387 42.059 0.072 0.000 0.893 78 L HN 0.276 nan 8.230 nan 0.000 0.432 79 S N -0.291 115.486 115.700 0.129 0.000 2.402 79 S HA -0.224 4.246 4.470 0.000 0.000 0.229 79 S C 2.034 176.695 174.600 0.101 0.000 1.021 79 S CA 1.292 59.569 58.200 0.129 0.000 0.974 79 S CB -0.130 63.160 63.200 0.149 0.000 0.800 79 S HN 0.359 nan 8.310 nan 0.000 0.484 80 M N -0.278 119.326 119.600 0.006 0.000 2.086 80 M HA -0.065 4.415 4.480 0.000 0.000 0.261 80 M C 1.588 177.663 176.300 -0.376 0.000 1.067 80 M CA 1.832 56.852 55.300 -0.466 0.000 1.116 80 M CB -0.340 31.864 32.600 -0.659 0.000 1.348 80 M HN 0.424 nan 8.290 nan 0.000 0.407 81 F N -0.125 119.731 119.950 -0.157 0.000 2.161 81 F HA -0.225 4.302 4.527 0.000 0.000 0.300 81 F C 2.989 178.757 175.800 -0.054 0.000 1.089 81 F CA 1.872 59.816 58.000 -0.095 0.000 1.282 81 F CB -0.895 38.071 39.000 -0.056 0.000 1.010 81 F HN 0.279 nan 8.300 nan 0.000 0.485 82 S N -0.206 115.575 115.700 0.136 0.000 2.368 82 S HA -0.205 4.265 4.470 0.000 0.000 0.225 82 S C 2.301 176.934 174.600 0.054 0.000 1.030 82 S CA 1.201 59.453 58.200 0.088 0.000 0.999 82 S CB -0.533 62.717 63.200 0.082 0.000 0.844 82 S HN 0.314 nan 8.310 nan 0.000 0.459 83 A N 1.359 124.203 122.820 0.040 0.000 1.898 83 A HA 0.032 4.352 4.320 0.000 0.000 0.216 83 A C 2.116 179.723 177.584 0.038 0.000 1.181 83 A CA 1.481 53.556 52.037 0.062 0.000 0.620 83 A CB -0.786 18.318 19.000 0.174 0.000 0.819 83 A HN 0.626 nan 8.150 nan 0.000 0.442 84 I N -0.952 119.602 120.570 -0.028 0.000 2.163 84 I HA -0.279 3.891 4.170 0.000 0.000 0.243 84 I C 2.714 178.864 176.117 0.055 0.000 1.085 84 I CA 1.775 63.090 61.300 0.024 0.000 1.347 84 I CB -0.379 37.540 38.000 -0.135 0.000 1.044 84 I HN 0.379 nan 8.210 nan 0.000 0.408 85 R N 1.144 121.671 120.500 0.046 0.000 2.080 85 R HA -0.216 4.124 4.340 0.000 0.000 0.236 85 R C 2.576 178.886 176.300 0.017 0.000 1.137 85 R CA 2.368 58.496 56.100 0.047 0.000 0.943 85 R CB -0.250 30.085 30.300 0.058 0.000 0.846 85 R HN 0.487 nan 8.270 nan 0.000 0.431 86 S N -0.616 115.087 115.700 0.005 0.000 2.406 86 S HA -0.126 4.345 4.470 0.000 0.000 0.228 86 S C 1.753 176.309 174.600 -0.074 0.000 1.020 86 S CA 0.974 59.163 58.200 -0.019 0.000 0.965 86 S CB 0.039 63.236 63.200 -0.005 0.000 0.798 86 S HN 0.474 nan 8.310 nan 0.000 0.488 87 Q N -0.617 119.100 119.800 -0.138 0.000 2.396 87 Q HA 0.240 4.580 4.340 0.000 0.000 0.220 87 Q C 0.616 176.244 176.000 -0.621 0.000 0.900 87 Q CA 0.529 56.106 55.803 -0.377 0.000 0.925 87 Q CB 0.423 28.889 28.738 -0.452 0.000 1.065 87 Q HN 0.678 nan 8.270 nan 0.000 0.535 88 H N -1.592 117.482 119.070 0.007 0.000 2.750 88 H HA 0.374 4.930 4.556 0.000 0.000 0.252 88 H C 0.314 175.647 175.328 0.008 0.000 1.176 88 H CA 0.363 56.414 56.048 0.005 0.000 0.987 88 H CB 1.200 30.959 29.762 -0.006 0.000 1.810 88 H HN 0.050 nan 8.280 nan 0.000 0.630 89 S N -0.423 115.314 115.700 0.061 0.000 1.619 89 S HA -0.210 4.260 4.470 0.000 0.000 0.235 89 S C 1.132 175.769 174.600 0.060 0.000 0.805 89 S CA 1.877 60.108 58.200 0.051 0.000 1.403 89 S CB -1.014 62.218 63.200 0.053 0.000 1.782 89 S HN 0.910 nan 8.310 nan 0.000 0.524 90 G N -0.668 108.178 108.800 0.077 0.000 2.313 90 G HA2 0.444 4.404 3.960 0.000 0.000 0.296 90 G HA3 0.444 4.404 3.960 0.000 0.000 0.296 90 G C -1.794 173.149 174.900 0.072 0.000 1.356 90 G CA -0.142 45.005 45.100 0.078 0.000 0.833 90 G HN 0.929 nan 8.290 nan 0.000 0.552 91 V N 0.990 120.958 119.914 0.091 0.000 2.370 91 V HA 0.433 4.553 4.120 0.000 0.000 0.283 91 V C -0.179 175.975 176.094 0.099 0.000 1.023 91 V CA -0.265 62.082 62.300 0.078 0.000 0.857 91 V CB 1.576 33.477 31.823 0.129 0.000 0.985 91 V HN 0.734 nan 8.190 nan 0.000 0.443 92 D N 3.203 123.661 120.400 0.096 0.000 2.388 92 D HA 0.326 4.966 4.640 0.000 0.000 0.208 92 D C 0.216 176.587 176.300 0.119 0.000 1.035 92 D CA 0.842 54.933 54.000 0.152 0.000 0.875 92 D CB 0.785 41.728 40.800 0.239 0.000 0.984 92 D HN 0.436 nan 8.370 nan 0.000 0.508 93 I N 0.283 120.859 120.570 0.011 0.000 2.533 93 I HA 0.258 4.428 4.170 0.000 0.000 0.290 93 I C -1.060 175.031 176.117 -0.044 0.000 1.056 93 I CA -0.785 60.463 61.300 -0.087 0.000 1.057 93 I CB 2.912 40.727 38.000 -0.307 0.000 1.240 93 I HN -0.135 nan 8.210 nan 0.000 0.423 94 C N 8.037 127.332 119.300 -0.008 0.000 2.346 94 C HA 0.575 5.035 4.460 0.000 0.000 0.326 94 C C -0.537 174.445 174.990 -0.012 0.000 1.224 94 C CA -0.483 58.546 59.018 0.019 0.000 1.408 94 C CB -0.028 27.771 27.740 0.099 0.000 2.089 94 C HN 0.533 nan 8.230 nan 0.000 0.456 95 I N 6.657 127.204 120.570 -0.039 0.000 2.306 95 I HA 0.273 4.443 4.170 0.000 0.000 0.288 95 I C 0.021 176.133 176.117 -0.009 0.000 1.036 95 I CA 0.091 61.365 61.300 -0.044 0.000 1.221 95 I CB 0.532 38.487 38.000 -0.074 0.000 1.385 95 I HN 0.624 nan 8.210 nan 0.000 0.472 96 N N 5.340 124.045 118.700 0.008 0.000 2.663 96 N HA 0.039 4.779 4.740 0.000 0.000 0.250 96 N C 0.890 176.415 175.510 0.024 0.000 1.129 96 N CA 0.157 53.221 53.050 0.024 0.000 0.995 96 N CB 0.577 39.080 38.487 0.027 0.000 1.324 96 N HN 0.588 nan 8.380 nan 0.000 0.512 97 N N 1.210 119.926 118.700 0.028 0.000 2.454 97 N HA 0.047 4.787 4.740 0.000 0.000 0.177 97 N C 0.267 175.821 175.510 0.074 0.000 1.049 97 N CA -0.151 52.923 53.050 0.041 0.000 0.887 97 N CB 0.275 38.777 38.487 0.025 0.000 1.095 97 N HN 0.345 nan 8.380 nan 0.000 0.446 98 A N -0.211 122.652 122.820 0.070 0.000 2.540 98 A HA 0.519 4.839 4.320 0.000 0.000 0.239 98 A C 0.544 178.204 177.584 0.125 0.000 1.061 98 A CA 0.682 52.774 52.037 0.092 0.000 0.758 98 A CB -0.495 18.547 19.000 0.070 0.000 0.991 98 A HN 0.485 nan 8.150 nan 0.000 0.502 99 G N 0.312 109.220 108.800 0.180 0.000 2.579 99 G HA2 0.644 4.604 3.960 0.000 0.000 0.292 99 G HA3 0.644 4.604 3.960 0.000 0.000 0.292 99 G C -1.143 173.946 174.900 0.316 0.000 1.484 99 G CA -0.091 45.167 45.100 0.263 0.000 0.813 99 G HN 1.915 nan 8.290 nan 0.000 0.515 100 L N -1.631 119.790 121.223 0.329 0.000 2.671 100 L HA 1.009 5.349 4.340 0.000 0.000 0.259 100 L C -0.693 176.212 176.870 0.059 0.000 1.021 100 L CA -1.304 53.567 54.840 0.051 0.000 0.871 100 L CB 1.866 43.897 42.059 -0.047 0.000 1.472 100 L HN 1.383 nan 8.230 nan 0.000 0.410 101 A N 1.637 124.170 122.820 -0.478 0.000 2.343 101 A HA 0.920 5.240 4.320 0.000 0.000 0.316 101 A C -0.933 176.511 177.584 -0.234 0.000 1.104 101 A CA -0.765 51.122 52.037 -0.251 0.000 0.768 101 A CB 1.407 20.105 19.000 -0.502 0.000 1.213 101 A HN 0.625 nan 8.150 nan 0.000 0.456 102 R N 2.596 123.074 120.500 -0.036 0.000 2.604 102 R HA 0.478 4.818 4.340 0.000 0.000 0.287 102 R C -2.669 173.617 176.300 -0.022 0.000 0.970 102 R CA -2.608 53.456 56.100 -0.060 0.000 0.946 102 R CB 1.121 31.408 30.300 -0.020 0.000 1.127 102 R HN 0.487 nan 8.270 nan 0.000 0.473 103 P HA 0.120 nan 4.420 nan 0.000 0.220 103 P C -0.916 176.393 177.300 0.015 0.000 1.778 103 P CA -0.017 63.056 63.100 -0.046 0.000 0.912 103 P CB 0.075 31.719 31.700 -0.093 0.000 1.861 104 D N 1.132 121.583 120.400 0.084 0.000 2.473 104 D HA 0.106 4.746 4.640 0.000 0.000 0.226 104 D C 0.942 177.459 176.300 0.361 0.000 1.089 104 D CA 0.175 54.232 54.000 0.094 0.000 0.883 104 D CB 1.465 42.205 40.800 -0.101 0.000 1.029 104 D HN 0.192 nan 8.370 nan 0.000 0.517 105 T N -0.874 113.834 114.554 0.256 0.000 2.748 105 T HA 0.157 4.507 4.350 0.000 0.000 0.304 105 T C 1.856 176.834 174.700 0.463 0.000 1.041 105 T CA -0.555 61.728 62.100 0.305 0.000 1.033 105 T CB 0.998 69.979 68.868 0.189 0.000 0.995 105 T HN 0.223 nan 8.240 nan 0.000 0.536 106 L N 0.393 121.843 121.223 0.379 0.000 2.156 106 L HA 0.055 4.395 4.340 0.000 0.000 0.208 106 L C 2.527 179.583 176.870 0.310 0.000 1.095 106 L CA 0.848 55.881 54.840 0.322 0.000 0.770 106 L CB -0.605 41.536 42.059 0.136 0.000 0.914 106 L HN 0.640 nan 8.230 nan 0.000 0.439 107 L N -0.836 120.526 121.223 0.231 0.000 2.270 107 L HA -0.029 4.312 4.340 0.000 0.000 0.210 107 L C 1.857 178.815 176.870 0.147 0.000 1.104 107 L CA 1.145 56.083 54.840 0.164 0.000 0.804 107 L CB -0.113 42.015 42.059 0.114 0.000 0.937 107 L HN 0.371 nan 8.230 nan 0.000 0.450 108 S N -1.855 113.933 115.700 0.147 0.000 2.993 108 S HA 0.199 4.669 4.470 0.000 0.000 0.257 108 S C 0.704 175.300 174.600 -0.007 0.000 0.997 108 S CA -0.159 58.080 58.200 0.064 0.000 1.191 108 S CB 0.103 63.325 63.200 0.037 0.000 1.143 108 S HN 0.141 nan 8.310 nan 0.000 0.655 109 G N 2.238 111.057 108.800 0.031 0.000 2.594 109 G HA2 0.427 4.387 3.960 0.000 0.000 0.243 109 G HA3 0.427 4.387 3.960 0.000 0.000 0.243 109 G C 0.056 174.572 174.900 -0.639 0.000 1.229 109 G CA 0.080 45.056 45.100 -0.207 0.000 0.843 109 G HN 0.773 nan 8.290 nan 0.000 0.578 110 S N 0.347 115.665 115.700 -0.637 0.000 2.545 110 S HA 0.224 4.694 4.470 0.000 0.000 0.275 110 S C 1.383 175.347 174.600 -1.059 0.000 1.299 110 S CA 0.048 57.858 58.200 -0.651 0.000 1.048 110 S CB 1.483 64.456 63.200 -0.378 0.000 0.938 110 S HN 0.498 nan 8.310 nan 0.000 0.496 111 T N 2.982 117.024 114.554 -0.853 0.000 2.759 111 T HA -0.163 4.187 4.350 0.000 0.000 0.269 111 T C 2.222 176.716 174.700 -0.343 0.000 1.042 111 T CA 1.883 63.603 62.100 -0.634 0.000 1.140 111 T CB -0.781 67.924 68.868 -0.272 0.000 0.864 111 T HN 0.941 nan 8.240 nan 0.000 0.455 112 S N 1.484 117.023 115.700 -0.267 0.000 2.383 112 S HA -0.068 4.402 4.470 0.000 0.000 0.229 112 S C 2.393 176.914 174.600 -0.131 0.000 1.030 112 S CA 1.253 59.367 58.200 -0.144 0.000 1.002 112 S CB -1.185 61.946 63.200 -0.115 0.000 0.829 112 S HN 0.545 nan 8.310 nan 0.000 0.467 113 G N 0.631 109.292 108.800 -0.232 0.000 2.402 113 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 113 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 113 G C 1.149 176.019 174.900 -0.049 0.000 1.162 113 G CA 0.761 45.772 45.100 -0.147 0.000 0.777 113 G HN 0.538 nan 8.290 nan 0.000 0.539 114 W N 1.261 122.353 121.300 -0.346 0.000 2.355 114 W HA 0.054 4.714 4.660 0.000 0.000 0.309 114 W C 2.530 178.921 176.519 -0.214 0.000 1.206 114 W CA 0.994 57.907 57.345 -0.720 0.000 1.284 114 W CB -0.787 27.957 29.460 -1.194 0.000 1.145 114 W HN 0.265 nan 8.180 nan 0.000 0.502 115 K N -0.168 120.311 120.400 0.131 0.000 2.057 115 K HA -0.156 4.164 4.320 0.000 0.000 0.207 115 K C 1.512 178.257 176.600 0.242 0.000 1.049 115 K CA 1.621 58.040 56.287 0.220 0.000 0.931 115 K CB -0.389 32.195 32.500 0.140 0.000 0.714 115 K HN -0.046 nan 8.250 nan 0.000 0.440 116 D N 0.897 121.384 120.400 0.144 0.000 2.097 116 D HA -0.155 4.485 4.640 0.000 0.000 0.195 116 D C 1.910 178.317 176.300 0.179 0.000 0.989 116 D CA 1.335 55.410 54.000 0.126 0.000 0.827 116 D CB -0.117 40.723 40.800 0.066 0.000 0.966 116 D HN 0.175 nan 8.370 nan 0.000 0.456 117 M N -0.420 119.327 119.600 0.245 0.000 2.080 117 M HA -0.155 4.325 4.480 0.000 0.000 0.260 117 M C 2.164 178.678 176.300 0.356 0.000 1.068 117 M CA 1.132 56.630 55.300 0.331 0.000 1.109 117 M CB -0.338 32.550 32.600 0.481 0.000 1.342 117 M HN -0.008 nan 8.290 nan 0.000 0.405 118 F N 1.749 121.872 119.950 0.287 0.000 2.102 118 F HA -0.231 4.296 4.527 0.000 0.000 0.298 118 F C 2.028 177.916 175.800 0.147 0.000 1.105 118 F CA 1.663 59.798 58.000 0.225 0.000 1.239 118 F CB -0.578 38.566 39.000 0.241 0.000 0.991 118 F HN 0.149 nan 8.300 nan 0.000 0.474 119 N N 0.466 119.181 118.700 0.025 0.000 2.104 119 N HA -0.161 4.579 4.740 0.000 0.000 0.190 119 N C 1.969 177.389 175.510 -0.149 0.000 1.024 119 N CA 1.904 54.870 53.050 -0.140 0.000 0.853 119 N CB -0.626 37.891 38.487 0.049 0.000 1.008 119 N HN 0.317 nan 8.380 nan 0.000 0.424 120 V N 1.119 121.015 119.914 -0.030 0.000 2.426 120 V HA -0.011 4.109 4.120 0.000 0.000 0.242 120 V C 1.549 177.638 176.094 -0.008 0.000 1.036 120 V CA 1.013 63.312 62.300 -0.001 0.000 1.044 120 V CB -0.365 31.492 31.823 0.058 0.000 0.688 120 V HN 0.206 nan 8.190 nan 0.000 0.462 121 N N 0.075 118.796 118.700 0.035 0.000 2.331 121 N HA -0.061 4.679 4.740 0.000 0.000 0.180 121 N C 1.371 176.869 175.510 -0.020 0.000 1.019 121 N CA 1.162 54.245 53.050 0.054 0.000 0.881 121 N CB 0.173 38.732 38.487 0.120 0.000 0.972 121 N HN 0.392 nan 8.380 nan 0.000 0.435 122 V N -0.618 119.225 119.914 -0.119 0.000 3.029 122 V HA 0.133 4.253 4.120 0.000 0.000 0.230 122 V C 1.812 177.730 176.094 -0.295 0.000 1.254 122 V CA 0.002 62.212 62.300 -0.150 0.000 1.276 122 V CB -0.275 31.537 31.823 -0.018 0.000 1.080 122 V HN 0.033 nan 8.190 nan 0.000 0.495 123 L N 1.305 122.140 121.223 -0.646 0.000 2.005 123 L HA 0.075 4.415 4.340 0.000 0.000 0.207 123 L C 2.466 179.201 176.870 -0.226 0.000 1.072 123 L CA 2.495 57.018 54.840 -0.527 0.000 0.744 123 L CB -0.691 40.891 42.059 -0.795 0.000 0.895 123 L HN 0.255 nan 8.230 nan 0.000 0.433 124 A N -0.595 122.121 122.820 -0.175 0.000 1.933 124 A HA -0.217 4.103 4.320 0.000 0.000 0.218 124 A C 2.334 179.900 177.584 -0.030 0.000 1.175 124 A CA 1.930 53.930 52.037 -0.062 0.000 0.628 124 A CB -1.064 17.922 19.000 -0.023 0.000 0.814 124 A HN 0.554 nan 8.150 nan 0.000 0.444 125 L N -0.470 120.728 121.223 -0.042 0.000 2.042 125 L HA -0.165 4.175 4.340 0.000 0.000 0.210 125 L C 2.429 179.290 176.870 -0.016 0.000 1.076 125 L CA 2.193 57.025 54.840 -0.013 0.000 0.749 125 L CB -0.191 41.858 42.059 -0.017 0.000 0.893 125 L HN 0.310 nan 8.230 nan 0.000 0.432 126 S N -0.036 115.638 115.700 -0.043 0.000 2.387 126 S HA -0.042 4.428 4.470 0.000 0.000 0.226 126 S C 1.848 176.426 174.600 -0.037 0.000 1.026 126 S CA 1.367 59.547 58.200 -0.033 0.000 0.972 126 S CB -0.302 62.879 63.200 -0.032 0.000 0.814 126 S HN 0.421 nan 8.310 nan 0.000 0.477 127 I N 1.023 121.567 120.570 -0.044 0.000 2.179 127 I HA -0.234 3.936 4.170 0.000 0.000 0.242 127 I C 2.318 178.379 176.117 -0.094 0.000 1.088 127 I CA 0.867 62.132 61.300 -0.059 0.000 1.357 127 I CB -0.494 37.484 38.000 -0.037 0.000 1.051 127 I HN 0.340 nan 8.210 nan 0.000 0.409 128 C N 0.303 119.598 119.300 -0.008 0.000 2.425 128 C HA -0.155 4.305 4.460 0.000 0.000 0.277 128 C C 3.031 178.033 174.990 0.019 0.000 1.280 128 C CA 1.481 60.544 59.018 0.076 0.000 1.744 128 C CB -1.151 26.713 27.740 0.207 0.000 1.989 128 C HN 0.524 nan 8.230 nan 0.000 0.491 129 T N 0.264 114.828 114.554 0.016 0.000 2.684 129 T HA -0.232 4.118 4.350 0.000 0.000 0.267 129 T C 2.019 176.726 174.700 0.011 0.000 1.036 129 T CA 1.643 63.759 62.100 0.027 0.000 1.148 129 T CB -0.329 68.547 68.868 0.013 0.000 0.863 129 T HN 0.589 nan 8.240 nan 0.000 0.436 130 R N 0.780 121.258 120.500 -0.038 0.000 2.073 130 R HA -0.117 4.223 4.340 0.000 0.000 0.234 130 R C 2.246 178.494 176.300 -0.087 0.000 1.134 130 R CA 1.408 57.494 56.100 -0.022 0.000 0.952 130 R CB -0.070 30.199 30.300 -0.052 0.000 0.850 130 R HN 0.271 nan 8.270 nan 0.000 0.433 131 E N 0.325 120.328 120.200 -0.329 0.000 2.106 131 E HA -0.114 4.236 4.350 0.000 0.000 0.192 131 E C 1.840 178.174 176.600 -0.445 0.000 0.984 131 E CA 1.156 57.181 56.400 -0.623 0.000 0.806 131 E CB -0.222 28.567 29.700 -1.517 0.000 0.750 131 E HN 0.467 nan 8.360 nan 0.000 0.458 132 A N 0.823 123.511 122.820 -0.219 0.000 1.873 132 A HA -0.211 4.109 4.320 0.000 0.000 0.215 132 A C 2.182 179.813 177.584 0.078 0.000 1.186 132 A CA 1.474 53.588 52.037 0.128 0.000 0.616 132 A CB -0.963 18.169 19.000 0.219 0.000 0.823 132 A HN 0.331 nan 8.150 nan 0.000 0.442 133 Y N 0.602 120.892 120.300 -0.016 0.000 2.114 133 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 133 Y C 2.493 178.384 175.900 -0.015 0.000 1.165 133 Y CA 2.412 60.507 58.100 -0.009 0.000 1.148 133 Y CB -0.241 38.205 38.460 -0.023 0.000 0.972 133 Y HN 0.323 nan 8.280 nan 0.000 0.504 134 Q N -0.488 119.186 119.800 -0.209 0.000 2.167 134 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 134 Q C 2.622 178.490 176.000 -0.219 0.000 0.970 134 Q CA 1.435 57.079 55.803 -0.265 0.000 0.855 134 Q CB -0.674 28.001 28.738 -0.105 0.000 0.911 134 Q HN 0.517 nan 8.270 nan 0.000 0.438 135 S N 0.243 115.870 115.700 -0.122 0.000 2.356 135 S HA -0.114 4.356 4.470 0.000 0.000 0.223 135 S C 2.005 176.562 174.600 -0.072 0.000 1.032 135 S CA 1.031 59.210 58.200 -0.035 0.000 1.005 135 S CB -0.006 63.247 63.200 0.089 0.000 0.867 135 S HN 0.294 nan 8.310 nan 0.000 0.449 136 M N 0.952 120.486 119.600 -0.111 0.000 2.117 136 M HA -0.106 4.374 4.480 0.000 0.000 0.262 136 M C 2.402 178.592 176.300 -0.182 0.000 1.065 136 M CA 1.754 56.990 55.300 -0.106 0.000 1.114 136 M CB -0.434 32.126 32.600 -0.066 0.000 1.361 136 M HN 0.293 nan 8.290 nan 0.000 0.408 137 K N 1.108 121.278 120.400 -0.383 0.000 2.032 137 K HA -0.223 4.097 4.320 0.000 0.000 0.209 137 K C 1.848 178.347 176.600 -0.167 0.000 1.048 137 K CA 2.002 58.080 56.287 -0.349 0.000 0.927 137 K CB -0.131 32.029 32.500 -0.565 0.000 0.712 137 K HN 0.550 nan 8.250 nan 0.000 0.441 138 E N -0.000 120.115 120.200 -0.142 0.000 2.268 138 E HA -0.191 4.159 4.350 0.000 0.000 0.195 138 E C 1.401 177.974 176.600 -0.045 0.000 0.995 138 E CA 0.848 57.204 56.400 -0.074 0.000 0.836 138 E CB -0.037 29.630 29.700 -0.056 0.000 0.763 138 E HN 0.257 nan 8.360 nan 0.000 0.491 139 R N 0.415 120.888 120.500 -0.043 0.000 2.359 139 R HA 0.157 4.497 4.340 0.000 0.000 0.231 139 R C -0.327 175.964 176.300 -0.014 0.000 0.913 139 R CA 0.391 56.480 56.100 -0.018 0.000 1.075 139 R CB -0.163 30.136 30.300 -0.001 0.000 1.087 139 R HN 0.239 nan 8.270 nan 0.000 0.515 140 N N -0.344 118.339 118.700 -0.027 0.000 2.721 140 N HA -0.158 4.582 4.740 0.000 0.000 0.249 140 N C -1.021 174.490 175.510 0.003 0.000 1.072 140 N CA 0.236 53.278 53.050 -0.013 0.000 0.710 140 N CB -0.999 37.486 38.487 -0.004 0.000 0.993 140 N HN -0.055 nan 8.380 nan 0.000 0.547 141 V N 0.544 120.458 119.914 0.001 0.000 2.455 141 V HA 0.085 4.205 4.120 0.000 0.000 0.273 141 V C 1.085 177.208 176.094 0.048 0.000 1.045 141 V CA 0.326 62.644 62.300 0.030 0.000 0.976 141 V CB 1.493 33.343 31.823 0.046 0.000 0.993 141 V HN 0.238 nan 8.190 nan 0.000 0.475 142 D N 2.511 122.951 120.400 0.066 0.000 2.398 142 D HA 0.027 4.667 4.640 0.000 0.000 0.210 142 D C 0.814 177.193 176.300 0.132 0.000 1.094 142 D CA 0.213 54.273 54.000 0.100 0.000 0.839 142 D CB 0.436 41.307 40.800 0.117 0.000 0.963 142 D HN 0.716 nan 8.370 nan 0.000 0.506 143 D N -1.206 119.262 120.400 0.114 0.000 2.599 143 D HA 0.192 4.832 4.640 0.000 0.000 0.249 143 D C 0.954 177.396 176.300 0.238 0.000 1.313 143 D CA -0.502 53.571 54.000 0.122 0.000 0.815 143 D CB -0.304 40.503 40.800 0.012 0.000 1.077 143 D HN 0.065 nan 8.370 nan 0.000 0.492 144 G N -0.313 108.634 108.800 0.244 0.000 2.683 144 G HA2 0.297 4.257 3.960 0.000 0.000 0.260 144 G HA3 0.297 4.257 3.960 0.000 0.000 0.260 144 G C -0.952 174.121 174.900 0.289 0.000 1.238 144 G CA -0.357 44.940 45.100 0.328 0.000 0.934 144 G HN 0.426 nan 8.290 nan 0.000 0.534 145 H N -1.436 117.713 119.070 0.132 0.000 2.877 145 H HA 0.453 5.009 4.556 0.000 0.000 0.347 145 H C -0.785 174.534 175.328 -0.015 0.000 1.042 145 H CA -0.798 55.271 56.048 0.034 0.000 1.276 145 H CB 1.445 31.163 29.762 -0.073 0.000 1.681 145 H HN 0.291 nan 8.280 nan 0.000 0.521 146 I N 6.694 127.430 120.570 0.277 0.000 2.362 146 I HA 0.304 4.474 4.170 0.000 0.000 0.289 146 I C -0.576 175.646 176.117 0.175 0.000 0.994 146 I CA -0.473 60.924 61.300 0.161 0.000 1.158 146 I CB 1.496 39.562 38.000 0.110 0.000 1.315 146 I HN 0.419 nan 8.210 nan 0.000 0.451 147 I N 6.154 126.754 120.570 0.051 0.000 2.418 147 I HA 0.324 4.495 4.170 0.000 0.000 0.287 147 I C -0.674 175.443 176.117 -0.001 0.000 1.008 147 I CA -0.694 60.605 61.300 -0.001 0.000 1.104 147 I CB 1.487 39.413 38.000 -0.124 0.000 1.264 147 I HN 0.489 nan 8.210 nan 0.000 0.438 148 N N 6.729 125.437 118.700 0.013 0.000 2.438 148 N HA 0.392 5.132 4.740 0.000 0.000 0.282 148 N C -0.503 175.011 175.510 0.006 0.000 1.037 148 N CA -0.514 52.541 53.050 0.009 0.000 0.942 148 N CB 2.073 40.565 38.487 0.009 0.000 1.136 148 N HN 0.378 nan 8.380 nan 0.000 0.481 149 I N 2.344 122.919 120.570 0.008 0.000 2.308 149 I HA 0.114 4.284 4.170 0.000 0.000 0.293 149 I C 1.081 177.205 176.117 0.012 0.000 1.078 149 I CA -0.194 61.113 61.300 0.012 0.000 1.292 149 I CB -0.526 37.486 38.000 0.021 0.000 1.423 149 I HN 0.423 nan 8.210 nan 0.000 0.493 150 N N 4.243 122.945 118.700 0.003 0.000 2.592 150 N HA 0.360 5.100 4.740 0.000 0.000 0.290 150 N C -0.279 175.221 175.510 -0.017 0.000 1.364 150 N CA -0.129 52.904 53.050 -0.028 0.000 0.878 150 N CB 1.151 39.623 38.487 -0.026 0.000 1.104 150 N HN 0.578 nan 8.380 nan 0.000 0.485 151 S N -1.359 114.325 115.700 -0.027 0.000 2.597 151 S HA 0.250 4.721 4.470 0.000 0.000 0.274 151 S C 0.615 175.251 174.600 0.060 0.000 1.132 151 S CA -0.536 57.672 58.200 0.013 0.000 0.835 151 S CB 0.195 63.404 63.200 0.015 0.000 1.092 151 S HN 0.324 nan 8.310 nan 0.000 0.457 152 M N 2.025 121.690 119.600 0.108 0.000 2.267 152 M HA -0.015 4.465 4.480 0.000 0.000 0.263 152 M C 1.858 178.226 176.300 0.113 0.000 1.063 152 M CA 1.364 56.766 55.300 0.169 0.000 1.090 152 M CB -1.883 30.781 32.600 0.107 0.000 1.392 152 M HN 0.633 nan 8.290 nan 0.000 0.422 153 S N 0.313 116.062 115.700 0.082 0.000 2.547 153 S HA 0.007 4.477 4.470 0.000 0.000 0.235 153 S C 1.781 176.379 174.600 -0.003 0.000 0.980 153 S CA 0.874 59.133 58.200 0.098 0.000 0.941 153 S CB -0.508 62.805 63.200 0.188 0.000 0.763 153 S HN 0.690 nan 8.310 nan 0.000 0.532 154 G N -0.332 108.316 108.800 -0.254 0.000 2.920 154 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 154 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 154 G C 0.766 174.933 174.900 -1.223 0.000 1.159 154 G CA 0.079 44.816 45.100 -0.604 0.000 0.784 154 G HN 0.533 nan 8.290 nan 0.000 0.535 155 H N -0.579 118.251 119.070 -0.399 0.000 3.457 155 H HA 0.194 4.750 4.556 0.000 0.000 0.255 155 H C 0.721 175.960 175.328 -0.148 0.000 1.082 155 H CA 0.123 55.934 56.048 -0.395 0.000 1.189 155 H CB 1.231 30.879 29.762 -0.191 0.000 1.511 155 H HN 0.436 nan 8.280 nan 0.000 0.527 156 R N 0.113 120.708 120.500 0.158 0.000 2.643 156 R HA 0.491 4.831 4.340 0.000 0.000 0.269 156 R C -1.707 174.767 176.300 0.290 0.000 1.037 156 R CA -0.722 55.527 56.100 0.248 0.000 0.894 156 R CB 1.652 32.042 30.300 0.150 0.000 1.238 156 R HN -0.187 nan 8.270 nan 0.000 0.459 157 V N 4.007 124.052 119.914 0.220 0.000 2.334 157 V HA 0.275 4.395 4.120 0.000 0.000 0.267 157 V C 0.434 176.624 176.094 0.161 0.000 1.040 157 V CA -0.652 61.739 62.300 0.152 0.000 0.866 157 V CB 0.880 32.699 31.823 -0.007 0.000 1.019 157 V HN 0.525 nan 8.190 nan 0.000 0.468 158 L N 7.535 128.868 121.223 0.185 0.000 2.417 158 L HA 0.350 4.690 4.340 0.000 0.000 0.268 158 L C -1.480 175.506 176.870 0.194 0.000 1.158 158 L CA -1.504 53.428 54.840 0.153 0.000 0.819 158 L CB 0.876 43.005 42.059 0.118 0.000 1.112 158 L HN 0.435 nan 8.230 nan 0.000 0.458 159 P HA 0.077 nan 4.420 nan 0.000 0.225 159 P C -0.718 176.596 177.300 0.024 0.000 1.768 159 P CA -0.061 63.134 63.100 0.158 0.000 0.943 159 P CB 0.041 31.806 31.700 0.109 0.000 1.936 160 L N 0.257 121.422 121.223 -0.098 0.000 2.318 160 L HA 0.320 4.660 4.340 0.000 0.000 0.277 160 L C 1.233 177.839 176.870 -0.441 0.000 1.008 160 L CA 0.050 54.797 54.840 -0.155 0.000 0.846 160 L CB 1.141 43.169 42.059 -0.052 0.000 1.220 160 L HN -0.154 nan 8.230 nan 0.000 0.423 161 S N 2.471 117.963 115.700 -0.346 0.000 2.382 161 S HA -0.143 4.327 4.470 0.000 0.000 0.228 161 S C 1.793 176.277 174.600 -0.193 0.000 1.027 161 S CA 1.516 59.473 58.200 -0.406 0.000 0.991 161 S CB -0.321 62.850 63.200 -0.049 0.000 0.823 161 S HN 0.718 nan 8.310 nan 0.000 0.469 162 V N 1.213 121.079 119.914 -0.080 0.000 3.026 162 V HA -0.050 4.070 4.120 0.000 0.000 0.265 162 V C 1.677 177.785 176.094 0.024 0.000 1.121 162 V CA 1.654 63.950 62.300 -0.007 0.000 1.142 162 V CB -1.684 30.122 31.823 -0.030 0.000 0.730 162 V HN 0.651 nan 8.190 nan 0.000 0.503 163 T N -4.841 109.717 114.554 0.006 0.000 3.132 163 T HA 0.273 4.623 4.350 0.000 0.000 0.274 163 T C 1.166 176.026 174.700 0.267 0.000 1.011 163 T CA 0.372 62.571 62.100 0.164 0.000 0.899 163 T CB -0.640 68.334 68.868 0.177 0.000 1.089 163 T HN 0.596 nan 8.240 nan 0.000 0.543 164 H N -0.227 118.955 119.070 0.188 0.000 2.321 164 H HA 0.047 4.603 4.556 0.000 0.000 0.300 164 H C 1.620 177.001 175.328 0.088 0.000 1.087 164 H CA 1.678 57.793 56.048 0.111 0.000 1.319 164 H CB -0.079 29.728 29.762 0.075 0.000 1.379 164 H HN 0.372 nan 8.280 nan 0.000 0.501 165 F N 0.283 120.342 119.950 0.181 0.000 2.163 165 F HA -0.211 4.316 4.527 0.000 0.000 0.297 165 F C 2.392 178.269 175.800 0.130 0.000 1.094 165 F CA 0.907 58.930 58.000 0.039 0.000 1.290 165 F CB -0.306 38.674 39.000 -0.033 0.000 1.017 165 F HN 0.110 nan 8.300 nan 0.000 0.483 166 Y N 0.110 120.592 120.300 0.303 0.000 2.151 166 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 166 Y C 2.716 178.688 175.900 0.121 0.000 1.166 166 Y CA 1.889 60.130 58.100 0.235 0.000 1.163 166 Y CB -1.070 37.545 38.460 0.259 0.000 0.974 166 Y HN 0.128 nan 8.280 nan 0.000 0.511 167 S N -0.072 115.679 115.700 0.084 0.000 2.368 167 S HA -0.213 4.257 4.470 0.000 0.000 0.225 167 S C 2.259 176.795 174.600 -0.107 0.000 1.030 167 S CA 1.332 59.522 58.200 -0.017 0.000 0.999 167 S CB -0.867 62.410 63.200 0.130 0.000 0.844 167 S HN 0.661 nan 8.310 nan 0.000 0.459 168 A N 0.770 123.439 122.820 -0.251 0.000 1.972 168 A HA -0.074 4.246 4.320 0.000 0.000 0.219 168 A C 2.437 179.853 177.584 -0.279 0.000 1.169 168 A CA 2.291 54.100 52.037 -0.380 0.000 0.635 168 A CB -1.565 17.056 19.000 -0.632 0.000 0.810 168 A HN 0.793 nan 8.150 nan 0.000 0.446 169 T N -2.396 111.992 114.554 -0.277 0.000 2.821 169 T HA -0.107 4.243 4.350 0.000 0.000 0.267 169 T C 1.785 176.405 174.700 -0.133 0.000 1.046 169 T CA 1.409 63.427 62.100 -0.136 0.000 1.139 169 T CB -0.192 68.677 68.868 0.001 0.000 0.871 169 T HN 0.304 nan 8.240 nan 0.000 0.454 170 K N 0.257 120.519 120.400 -0.231 0.000 2.155 170 K HA 0.051 4.371 4.320 0.000 0.000 0.203 170 K C 2.010 178.521 176.600 -0.149 0.000 1.052 170 K CA 0.858 57.008 56.287 -0.228 0.000 0.948 170 K CB -0.652 31.633 32.500 -0.358 0.000 0.728 170 K HN 0.459 nan 8.250 nan 0.000 0.448 171 Y N 1.482 121.631 120.300 -0.253 0.000 2.165 171 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 171 Y C 2.457 178.263 175.900 -0.158 0.000 1.155 171 Y CA 1.292 59.267 58.100 -0.209 0.000 1.164 171 Y CB -0.710 37.643 38.460 -0.179 0.000 0.978 171 Y HN 0.081 nan 8.280 nan 0.000 0.513 172 A N -0.611 122.222 122.820 0.021 0.000 1.908 172 A HA -0.170 4.150 4.320 0.000 0.000 0.218 172 A C 2.434 180.003 177.584 -0.026 0.000 1.181 172 A CA 2.020 54.056 52.037 -0.001 0.000 0.627 172 A CB -1.228 17.781 19.000 0.016 0.000 0.818 172 A HN 0.247 nan 8.150 nan 0.000 0.445 173 V N -0.201 119.679 119.914 -0.056 0.000 2.343 173 V HA -0.245 3.875 4.120 0.000 0.000 0.247 173 V C 2.723 178.771 176.094 -0.077 0.000 1.051 173 V CA 2.450 64.713 62.300 -0.063 0.000 1.036 173 V CB -1.379 30.399 31.823 -0.076 0.000 0.654 173 V HN 0.620 nan 8.190 nan 0.000 0.451 174 T N 0.622 115.092 114.554 -0.140 0.000 2.635 174 T HA -0.257 4.093 4.350 0.000 0.000 0.267 174 T C 2.037 176.699 174.700 -0.063 0.000 1.040 174 T CA 1.990 64.010 62.100 -0.133 0.000 1.156 174 T CB -0.472 68.229 68.868 -0.277 0.000 0.863 174 T HN 0.600 nan 8.240 nan 0.000 0.430 175 A N 0.783 123.570 122.820 -0.055 0.000 1.929 175 A HA 0.102 4.422 4.320 0.000 0.000 0.216 175 A C 2.325 179.897 177.584 -0.020 0.000 1.176 175 A CA 0.998 53.019 52.037 -0.027 0.000 0.628 175 A CB -0.745 18.247 19.000 -0.013 0.000 0.816 175 A HN 0.473 nan 8.150 nan 0.000 0.444 176 L N -0.572 120.639 121.223 -0.020 0.000 2.083 176 L HA -0.159 4.181 4.340 0.000 0.000 0.209 176 L C 2.729 179.588 176.870 -0.018 0.000 1.083 176 L CA 1.745 56.575 54.840 -0.016 0.000 0.752 176 L CB -0.816 41.237 42.059 -0.011 0.000 0.899 176 L HN 0.343 nan 8.230 nan 0.000 0.433 177 T N -1.308 113.237 114.554 -0.016 0.000 2.821 177 T HA -0.192 4.159 4.350 0.000 0.000 0.267 177 T C 1.758 176.452 174.700 -0.010 0.000 1.046 177 T CA 1.414 63.510 62.100 -0.007 0.000 1.139 177 T CB -0.086 68.784 68.868 0.003 0.000 0.871 177 T HN 0.234 nan 8.240 nan 0.000 0.454 178 E N 1.348 121.541 120.200 -0.012 0.000 2.072 178 E HA 0.004 4.354 4.350 0.000 0.000 0.190 178 E C 2.374 178.961 176.600 -0.023 0.000 0.982 178 E CA 1.462 57.854 56.400 -0.014 0.000 0.803 178 E CB -0.945 28.749 29.700 -0.011 0.000 0.755 178 E HN 0.415 nan 8.360 nan 0.000 0.453 179 G N 0.782 109.567 108.800 -0.025 0.000 2.422 179 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 179 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 179 G C 1.504 176.374 174.900 -0.049 0.000 1.146 179 G CA 0.932 46.011 45.100 -0.034 0.000 0.769 179 G HN 0.357 nan 8.290 nan 0.000 0.547 180 L N 0.638 121.833 121.223 -0.047 0.000 2.017 180 L HA 0.063 4.403 4.340 0.000 0.000 0.208 180 L C 2.842 179.670 176.870 -0.071 0.000 1.073 180 L CA 1.682 56.483 54.840 -0.065 0.000 0.745 180 L CB -0.623 41.410 42.059 -0.043 0.000 0.894 180 L HN 0.129 nan 8.230 nan 0.000 0.432 181 R N -0.716 119.756 120.500 -0.047 0.000 2.113 181 R HA -0.240 4.100 4.340 0.000 0.000 0.244 181 R C 2.275 178.541 176.300 -0.057 0.000 1.142 181 R CA 2.319 58.391 56.100 -0.047 0.000 0.953 181 R CB -0.525 29.758 30.300 -0.029 0.000 0.860 181 R HN 0.588 nan 8.270 nan 0.000 0.438 182 Q N 0.086 119.854 119.800 -0.052 0.000 2.124 182 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 182 Q C 1.954 177.910 176.000 -0.073 0.000 0.977 182 Q CA 1.375 57.146 55.803 -0.053 0.000 0.850 182 Q CB 0.030 28.743 28.738 -0.042 0.000 0.901 182 Q HN 0.473 nan 8.270 nan 0.000 0.429 183 E N 0.570 120.713 120.200 -0.095 0.000 2.106 183 E HA -0.140 4.211 4.350 0.000 0.000 0.192 183 E C 2.020 178.521 176.600 -0.165 0.000 0.984 183 E CA 0.724 57.044 56.400 -0.133 0.000 0.806 183 E CB -0.046 29.552 29.700 -0.170 0.000 0.750 183 E HN 0.338 nan 8.360 nan 0.000 0.458 184 L N 0.689 121.816 121.223 -0.161 0.000 2.141 184 L HA -0.142 4.198 4.340 0.000 0.000 0.209 184 L C 2.729 179.535 176.870 -0.107 0.000 1.094 184 L CA 0.901 55.655 54.840 -0.144 0.000 0.763 184 L CB -0.334 41.665 42.059 -0.100 0.000 0.908 184 L HN 0.067 nan 8.230 nan 0.000 0.437 185 R N 0.629 121.072 120.500 -0.094 0.000 2.062 185 R HA -0.205 4.135 4.340 0.000 0.000 0.229 185 R C 2.232 178.484 176.300 -0.079 0.000 1.128 185 R CA 1.695 57.744 56.100 -0.086 0.000 0.960 185 R CB -0.153 30.111 30.300 -0.061 0.000 0.855 185 R HN 0.364 nan 8.270 nan 0.000 0.432 186 E N 0.004 120.160 120.200 -0.072 0.000 2.153 186 E HA -0.158 4.192 4.350 0.000 0.000 0.194 186 E C 1.330 177.898 176.600 -0.054 0.000 0.988 186 E CA 1.112 57.477 56.400 -0.059 0.000 0.811 186 E CB -0.074 29.590 29.700 -0.059 0.000 0.746 186 E HN 0.493 nan 8.360 nan 0.000 0.466 187 A N 0.384 123.165 122.820 -0.065 0.000 2.235 187 A HA -0.061 4.259 4.320 0.000 0.000 0.208 187 A C 0.579 178.150 177.584 -0.022 0.000 1.172 187 A CA 0.577 52.597 52.037 -0.028 0.000 0.786 187 A CB -0.253 18.735 19.000 -0.021 0.000 0.804 187 A HN 0.422 nan 8.150 nan 0.000 0.479 188 Q N -0.113 119.649 119.800 -0.062 0.000 2.463 188 Q HA -0.164 4.176 4.340 0.000 0.000 0.299 188 Q C 0.138 176.054 176.000 -0.141 0.000 1.353 188 Q CA 0.796 56.542 55.803 -0.095 0.000 0.828 188 Q CB -2.304 26.405 28.738 -0.049 0.000 1.157 188 Q HN 0.880 nan 8.270 nan 0.000 0.436 189 T N -4.537 109.914 114.554 -0.173 0.000 2.940 189 T HA 0.561 4.911 4.350 0.000 0.000 0.288 189 T C 0.038 174.503 174.700 -0.392 0.000 1.045 189 T CA -0.770 61.227 62.100 -0.172 0.000 1.018 189 T CB 1.244 70.123 68.868 0.019 0.000 1.151 189 T HN 0.314 nan 8.240 nan 0.000 0.529 190 H N -0.225 118.864 119.070 0.032 0.000 2.487 190 H HA 0.453 5.009 4.556 0.000 0.000 0.290 190 H C -0.033 175.302 175.328 0.011 0.000 1.081 190 H CA -0.438 55.619 56.048 0.014 0.000 1.116 190 H CB -0.333 29.437 29.762 0.012 0.000 1.560 190 H HN 0.412 nan 8.280 nan 0.000 0.548 191 I N 2.002 122.615 120.570 0.072 0.000 2.556 191 I HA 0.043 4.213 4.170 0.000 0.000 0.284 191 I C 0.390 176.490 176.117 -0.029 0.000 1.114 191 I CA 0.210 61.548 61.300 0.064 0.000 1.418 191 I CB 0.534 38.608 38.000 0.124 0.000 1.394 191 I HN 0.188 nan 8.210 nan 0.000 0.552 192 R N 5.024 125.435 120.500 -0.149 0.000 2.486 192 R HA 0.785 5.125 4.340 0.000 0.000 0.286 192 R C -0.636 175.512 176.300 -0.254 0.000 0.999 192 R CA -0.767 55.125 56.100 -0.348 0.000 0.993 192 R CB 1.598 31.393 30.300 -0.842 0.000 1.084 192 R HN 0.718 nan 8.270 nan 0.000 0.487 193 A N 1.601 124.350 122.820 -0.117 0.000 2.356 193 A HA 0.632 4.952 4.320 0.000 0.000 0.310 193 A C -0.845 176.783 177.584 0.074 0.000 1.075 193 A CA -0.541 51.506 52.037 0.018 0.000 0.746 193 A CB 1.830 20.829 19.000 -0.002 0.000 1.221 193 A HN 0.599 nan 8.150 nan 0.000 0.443 194 T N 0.857 115.496 114.554 0.141 0.000 2.916 194 T HA 0.488 4.838 4.350 0.000 0.000 0.305 194 T C -0.851 173.890 174.700 0.068 0.000 1.119 194 T CA -0.315 61.858 62.100 0.123 0.000 1.008 194 T CB 1.233 70.218 68.868 0.195 0.000 1.129 194 T HN 0.761 nan 8.240 nan 0.000 0.480 195 C N 2.809 122.139 119.300 0.051 0.000 2.391 195 C HA 0.721 5.181 4.460 0.000 0.000 0.339 195 C C -0.414 174.600 174.990 0.039 0.000 1.205 195 C CA -0.850 58.192 59.018 0.040 0.000 1.937 195 C CB 0.251 28.023 27.740 0.053 0.000 2.341 195 C HN 0.661 nan 8.230 nan 0.000 0.516 196 I N 2.559 123.146 120.570 0.029 0.000 2.406 196 I HA 0.313 4.483 4.170 0.000 0.000 0.290 196 I C 0.022 176.164 176.117 0.040 0.000 0.999 196 I CA 0.063 61.380 61.300 0.029 0.000 1.124 196 I CB 1.500 39.506 38.000 0.011 0.000 1.289 196 I HN 0.580 nan 8.210 nan 0.000 0.441 197 S N 7.781 123.514 115.700 0.054 0.000 2.269 197 S HA 0.433 4.903 4.470 0.000 0.000 0.194 197 S C -2.492 172.140 174.600 0.053 0.000 1.547 197 S CA -1.109 57.143 58.200 0.088 0.000 1.186 197 S CB 0.841 64.164 63.200 0.204 0.000 1.069 197 S HN 0.385 nan 8.310 nan 0.000 0.473 198 P HA 0.376 nan 4.420 nan 0.000 0.281 198 P C 0.683 177.995 177.300 0.020 0.000 1.249 198 P CA -0.232 62.876 63.100 0.014 0.000 0.810 198 P CB 0.677 32.374 31.700 -0.005 0.000 1.008 199 G N 0.479 109.290 108.800 0.019 0.000 2.546 199 G HA2 0.256 4.216 3.960 0.000 0.000 0.239 199 G HA3 0.256 4.216 3.960 0.000 0.000 0.239 199 G C -0.535 174.373 174.900 0.013 0.000 1.476 199 G CA -0.507 44.608 45.100 0.025 0.000 1.064 199 G HN 0.373 nan 8.290 nan 0.000 0.561 200 V N 0.062 119.996 119.914 0.033 0.000 2.540 200 V HA 0.250 4.370 4.120 0.000 0.000 0.297 200 V C 0.138 176.270 176.094 0.062 0.000 1.024 200 V CA -0.019 62.319 62.300 0.063 0.000 1.105 200 V CB 0.788 32.680 31.823 0.115 0.000 0.938 200 V HN 0.343 nan 8.190 nan 0.000 0.482 201 V N 4.328 124.270 119.914 0.046 0.000 2.495 201 V HA 0.328 4.448 4.120 0.000 0.000 0.298 201 V C 0.158 176.195 176.094 -0.094 0.000 1.031 201 V CA -0.849 61.441 62.300 -0.016 0.000 0.871 201 V CB 1.812 33.612 31.823 -0.039 0.000 0.988 201 V HN 0.943 nan 8.190 nan 0.000 0.432 202 E N 3.562 123.585 120.200 -0.295 0.000 1.944 202 E HA 0.347 4.697 4.350 0.000 0.000 0.272 202 E C 0.220 176.546 176.600 -0.458 0.000 1.195 202 E CA 0.045 55.951 56.400 -0.824 0.000 0.926 202 E CB 0.246 29.606 29.700 -0.567 0.000 1.051 202 E HN 0.966 nan 8.360 nan 0.000 0.404 203 T N 0.481 114.850 114.554 -0.309 0.000 2.565 203 T HA 0.170 4.520 4.350 0.000 0.000 0.266 203 T C 0.754 175.609 174.700 0.258 0.000 0.905 203 T CA -0.705 61.407 62.100 0.020 0.000 1.122 203 T CB 0.861 69.792 68.868 0.106 0.000 1.437 203 T HN 0.220 nan 8.240 nan 0.000 0.506 204 Q N -0.565 119.403 119.800 0.281 0.000 2.425 204 Q HA 0.240 4.580 4.340 0.000 0.000 0.204 204 Q C 1.504 177.754 176.000 0.418 0.000 0.933 204 Q CA 0.194 56.218 55.803 0.368 0.000 0.939 204 Q CB -0.469 28.375 28.738 0.178 0.000 1.044 204 Q HN 0.728 nan 8.270 nan 0.000 0.513 205 F N 1.606 121.698 119.950 0.237 0.000 2.063 205 F HA -0.331 4.197 4.527 0.000 0.000 0.298 205 F C 2.086 177.947 175.800 0.102 0.000 1.109 205 F CA 1.974 60.058 58.000 0.141 0.000 1.212 205 F CB -0.042 39.023 39.000 0.110 0.000 0.973 205 F HN 0.121 nan 8.300 nan 0.000 0.480 206 A N -0.623 122.461 122.820 0.440 0.000 1.969 206 A HA -0.115 4.205 4.320 0.000 0.000 0.218 206 A C 1.990 179.538 177.584 -0.061 0.000 1.169 206 A CA 1.324 53.422 52.037 0.101 0.000 0.635 206 A CB -1.398 17.470 19.000 -0.221 0.000 0.810 206 A HN 0.446 nan 8.150 nan 0.000 0.445 207 F N 0.384 120.417 119.950 0.139 0.000 2.171 207 F HA -0.120 4.407 4.527 0.000 0.000 0.300 207 F C 2.298 178.102 175.800 0.007 0.000 1.090 207 F CA 1.824 59.876 58.000 0.086 0.000 1.293 207 F CB -0.121 38.942 39.000 0.106 0.000 1.013 207 F HN 0.133 nan 8.300 nan 0.000 0.486 208 K N -0.285 120.169 120.400 0.089 0.000 2.076 208 K HA -0.096 4.224 4.320 0.000 0.000 0.204 208 K C 1.946 178.443 176.600 -0.172 0.000 1.051 208 K CA 0.961 57.217 56.287 -0.051 0.000 0.949 208 K CB -0.538 31.892 32.500 -0.116 0.000 0.726 208 K HN 0.114 nan 8.250 nan 0.000 0.443 209 L N 1.081 122.111 121.223 -0.322 0.000 2.042 209 L HA -0.156 4.185 4.340 0.000 0.000 0.210 209 L C 0.868 177.490 176.870 -0.412 0.000 1.076 209 L CA 1.901 56.477 54.840 -0.440 0.000 0.749 209 L CB -0.302 41.400 42.059 -0.595 0.000 0.893 209 L HN 0.261 nan 8.230 nan 0.000 0.432 210 H N 0.366 119.366 119.070 -0.117 0.000 2.540 210 H HA 0.167 4.723 4.556 0.000 0.000 0.264 210 H C 0.547 175.848 175.328 -0.046 0.000 1.427 210 H CA 0.383 56.374 56.048 -0.095 0.000 1.103 210 H CB -0.157 29.518 29.762 -0.146 0.000 1.572 210 H HN 0.521 nan 8.280 nan 0.000 0.511 211 D N -0.632 119.786 120.400 0.030 0.000 2.219 211 D HA -0.125 4.515 4.640 0.000 0.000 0.205 211 D C 1.546 177.875 176.300 0.049 0.000 0.970 211 D CA 0.475 54.501 54.000 0.044 0.000 0.851 211 D CB 0.049 40.853 40.800 0.006 0.000 0.943 211 D HN -0.021 nan 8.370 nan 0.000 0.488 212 K N -0.791 119.633 120.400 0.040 0.000 2.374 212 K HA 0.282 4.602 4.320 0.000 0.000 0.196 212 K C 0.728 177.349 176.600 0.035 0.000 1.023 212 K CA 0.888 57.194 56.287 0.031 0.000 1.103 212 K CB -0.101 32.409 32.500 0.016 0.000 0.848 212 K HN 0.655 nan 8.250 nan 0.000 0.528 213 D N 0.952 121.382 120.400 0.049 0.000 2.621 213 D HA 0.221 4.861 4.640 0.000 0.000 0.274 213 D C -1.934 174.366 176.300 -0.001 0.000 1.215 213 D CA -1.056 52.953 54.000 0.013 0.000 0.810 213 D CB 0.660 41.449 40.800 -0.019 0.000 1.248 213 D HN -0.024 nan 8.370 nan 0.000 0.517 214 P HA -0.091 nan 4.420 nan 0.000 0.225 214 P C 1.610 178.923 177.300 0.022 0.000 1.148 214 P CA 1.799 64.965 63.100 0.110 0.000 0.779 214 P CB 0.206 32.045 31.700 0.233 0.000 0.780 215 E N 1.539 121.730 120.200 -0.015 0.000 2.077 215 E HA -0.235 4.115 4.350 0.000 0.000 0.193 215 E C 2.049 178.552 176.600 -0.162 0.000 0.989 215 E CA 1.906 58.275 56.400 -0.053 0.000 0.800 215 E CB -1.223 28.453 29.700 -0.040 0.000 0.746 215 E HN 0.182 nan 8.360 nan 0.000 0.452 216 K N -0.002 120.249 120.400 -0.249 0.000 2.103 216 K HA 0.027 4.347 4.320 0.000 0.000 0.207 216 K C 2.239 178.515 176.600 -0.540 0.000 1.048 216 K CA 1.471 57.496 56.287 -0.436 0.000 0.930 216 K CB -0.460 31.636 32.500 -0.674 0.000 0.716 216 K HN 0.390 nan 8.250 nan 0.000 0.444 217 A N 0.137 122.629 122.820 -0.547 0.000 1.898 217 A HA 0.009 4.329 4.320 0.000 0.000 0.216 217 A C 2.310 179.374 177.584 -0.866 0.000 1.181 217 A CA 1.717 53.260 52.037 -0.823 0.000 0.620 217 A CB -0.881 17.377 19.000 -1.237 0.000 0.819 217 A HN 0.374 nan 8.150 nan 0.000 0.442 218 A N -0.121 122.424 122.820 -0.458 0.000 1.930 218 A HA 0.212 4.532 4.320 0.000 0.000 0.217 218 A C 2.457 179.975 177.584 -0.110 0.000 1.175 218 A CA 1.857 53.842 52.037 -0.086 0.000 0.627 218 A CB -0.894 18.174 19.000 0.114 0.000 0.815 218 A HN 0.977 nan 8.150 nan 0.000 0.443 219 A N -0.553 122.160 122.820 -0.178 0.000 1.877 219 A HA -0.103 4.217 4.320 0.000 0.000 0.216 219 A C 2.295 179.786 177.584 -0.155 0.000 1.186 219 A CA 2.358 54.313 52.037 -0.136 0.000 0.620 219 A CB -1.446 17.463 19.000 -0.151 0.000 0.822 219 A HN 0.445 nan 8.150 nan 0.000 0.443 220 T N -0.668 113.710 114.554 -0.294 0.000 2.592 220 T HA -0.267 4.083 4.350 0.000 0.000 0.267 220 T C 1.610 176.228 174.700 -0.137 0.000 1.060 220 T CA 2.125 64.033 62.100 -0.319 0.000 1.167 220 T CB -0.651 67.823 68.868 -0.655 0.000 0.863 220 T HN 0.673 nan 8.240 nan 0.000 0.431 221 Y N 0.843 121.130 120.300 -0.021 0.000 2.546 221 Y HA 0.153 4.703 4.550 0.000 0.000 0.287 221 Y C 2.402 178.318 175.900 0.026 0.000 1.158 221 Y CA -0.037 58.075 58.100 0.021 0.000 1.307 221 Y CB 0.054 38.555 38.460 0.069 0.000 1.036 221 Y HN 0.337 nan 8.280 nan 0.000 0.532 222 E N -0.510 119.769 120.200 0.132 0.000 2.340 222 E HA -0.084 4.266 4.350 0.000 0.000 0.198 222 E C 2.451 179.081 176.600 0.051 0.000 0.961 222 E CA 0.619 57.071 56.400 0.087 0.000 0.905 222 E CB 0.103 29.842 29.700 0.065 0.000 0.884 222 E HN 0.503 nan 8.360 nan 0.000 0.491 223 Q N 0.946 120.764 119.800 0.030 0.000 2.181 223 Q HA -0.059 4.281 4.340 0.000 0.000 0.205 223 Q C 1.277 177.293 176.000 0.028 0.000 0.980 223 Q CA 1.938 57.751 55.803 0.016 0.000 0.862 223 Q CB -0.722 28.015 28.738 -0.002 0.000 0.905 223 Q HN 0.453 nan 8.270 nan 0.000 0.429 224 M N -4.274 115.354 119.600 0.046 0.000 2.721 224 M HA 0.508 4.988 4.480 0.000 0.000 0.271 224 M C -1.079 175.255 176.300 0.057 0.000 1.259 224 M CA -0.957 54.369 55.300 0.044 0.000 0.835 224 M CB 2.050 34.672 32.600 0.037 0.000 1.689 224 M HN -0.162 nan 8.290 nan 0.000 0.470 225 K N 1.647 122.072 120.400 0.041 0.000 2.167 225 K HA 0.373 4.693 4.320 0.000 0.000 0.275 225 K C -1.079 175.544 176.600 0.038 0.000 1.103 225 K CA -0.401 55.908 56.287 0.037 0.000 0.963 225 K CB -0.201 32.312 32.500 0.022 0.000 1.243 225 K HN 0.710 nan 8.250 nan 0.000 0.407 226 C N 3.210 122.544 119.300 0.055 0.000 2.633 226 C HA 0.155 4.615 4.460 0.000 0.000 0.345 226 C C 0.876 175.875 174.990 0.015 0.000 1.384 226 C CA -0.922 58.128 59.018 0.055 0.000 2.418 226 C CB -0.190 27.615 27.740 0.108 0.000 2.425 226 C HN 0.702 nan 8.230 nan 0.000 0.705 227 L N 1.916 123.145 121.223 0.009 0.000 2.467 227 L HA 0.189 4.529 4.340 0.000 0.000 0.270 227 L C 0.437 177.286 176.870 -0.036 0.000 1.205 227 L CA 0.436 55.269 54.840 -0.011 0.000 0.828 227 L CB 0.091 42.145 42.059 -0.009 0.000 1.101 227 L HN 0.580 nan 8.230 nan 0.000 0.479 228 K N 2.435 122.813 120.400 -0.036 0.000 2.166 228 K HA 0.338 4.658 4.320 0.000 0.000 0.245 228 K C -1.753 174.823 176.600 -0.039 0.000 0.967 228 K CA -2.124 54.134 56.287 -0.049 0.000 0.863 228 K CB 1.218 33.695 32.500 -0.037 0.000 1.107 228 K HN 0.108 nan 8.250 nan 0.000 0.436 229 P HA -0.231 nan 4.420 nan 0.000 0.216 229 P C 1.017 178.303 177.300 -0.023 0.000 1.150 229 P CA 1.438 64.522 63.100 -0.027 0.000 0.843 229 P CB 0.246 31.933 31.700 -0.021 0.000 0.787 230 E N 0.022 120.208 120.200 -0.023 0.000 2.209 230 E HA -0.217 4.133 4.350 0.000 0.000 0.196 230 E C 1.019 177.605 176.600 -0.022 0.000 0.993 230 E CA 1.340 57.727 56.400 -0.023 0.000 0.819 230 E CB -1.091 28.597 29.700 -0.019 0.000 0.745 230 E HN 0.268 nan 8.360 nan 0.000 0.477 231 D N 1.239 121.626 120.400 -0.022 0.000 2.123 231 D HA -0.068 4.572 4.640 0.000 0.000 0.200 231 D C 2.271 178.561 176.300 -0.018 0.000 0.976 231 D CA 1.084 55.072 54.000 -0.020 0.000 0.831 231 D CB -0.144 40.644 40.800 -0.020 0.000 0.974 231 D HN 0.127 nan 8.370 nan 0.000 0.469 232 V N 1.604 121.507 119.914 -0.018 0.000 2.427 232 V HA -0.176 3.944 4.120 0.000 0.000 0.248 232 V C 2.558 178.640 176.094 -0.020 0.000 1.051 232 V CA 1.599 63.889 62.300 -0.016 0.000 1.048 232 V CB -0.785 31.029 31.823 -0.016 0.000 0.666 232 V HN 0.159 nan 8.190 nan 0.000 0.456 233 A N -0.466 122.338 122.820 -0.026 0.000 1.933 233 A HA -0.190 4.130 4.320 0.000 0.000 0.218 233 A C 2.219 179.784 177.584 -0.031 0.000 1.175 233 A CA 1.523 53.537 52.037 -0.038 0.000 0.628 233 A CB -0.362 18.613 19.000 -0.042 0.000 0.814 233 A HN 0.509 nan 8.150 nan 0.000 0.444 234 E N -0.080 120.109 120.200 -0.019 0.000 2.106 234 E HA -0.115 4.235 4.350 0.000 0.000 0.192 234 E C 2.346 178.964 176.600 0.030 0.000 0.984 234 E CA 1.092 57.490 56.400 -0.003 0.000 0.806 234 E CB -0.469 29.227 29.700 -0.007 0.000 0.750 234 E HN 0.587 nan 8.360 nan 0.000 0.458 235 A N 1.070 123.905 122.820 0.025 0.000 1.902 235 A HA -0.146 4.174 4.320 0.000 0.000 0.217 235 A C 2.612 180.233 177.584 0.062 0.000 1.181 235 A CA 1.415 53.493 52.037 0.069 0.000 0.623 235 A CB -0.706 18.318 19.000 0.039 0.000 0.818 235 A HN 0.129 nan 8.150 nan 0.000 0.443 236 V N 0.640 120.545 119.914 -0.015 0.000 2.287 236 V HA -0.261 3.859 4.120 0.000 0.000 0.248 236 V C 2.450 178.480 176.094 -0.107 0.000 1.053 236 V CA 1.823 64.069 62.300 -0.090 0.000 1.027 236 V CB -0.673 31.082 31.823 -0.114 0.000 0.646 236 V HN 0.519 nan 8.190 nan 0.000 0.447 237 I N -0.475 120.061 120.570 -0.056 0.000 2.208 237 I HA -0.259 3.911 4.170 0.000 0.000 0.245 237 I C 2.409 178.532 176.117 0.009 0.000 1.097 237 I CA 1.973 63.247 61.300 -0.043 0.000 1.363 237 I CB -1.352 36.638 38.000 -0.017 0.000 1.051 237 I HN 0.460 nan 8.210 nan 0.000 0.413 238 Y N 1.911 122.186 120.300 -0.043 0.000 2.097 238 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 238 Y C 2.582 178.476 175.900 -0.010 0.000 1.152 238 Y CA 1.775 59.864 58.100 -0.018 0.000 1.136 238 Y CB -0.749 37.700 38.460 -0.019 0.000 0.975 238 Y HN -0.081 nan 8.280 nan 0.000 0.498 239 V N 0.694 120.430 119.914 -0.298 0.000 2.295 239 V HA -0.335 3.785 4.120 0.000 0.000 0.246 239 V C 2.576 178.520 176.094 -0.251 0.000 1.049 239 V CA 2.192 64.282 62.300 -0.351 0.000 1.024 239 V CB -0.836 30.863 31.823 -0.207 0.000 0.648 239 V HN 0.479 nan 8.190 nan 0.000 0.447 240 L N -0.259 120.815 121.223 -0.248 0.000 2.093 240 L HA -0.129 4.211 4.340 0.000 0.000 0.208 240 L C 2.476 179.464 176.870 0.197 0.000 1.085 240 L CA 1.498 56.254 54.840 -0.139 0.000 0.755 240 L CB -0.520 41.284 42.059 -0.426 0.000 0.904 240 L HN 0.288 nan 8.230 nan 0.000 0.435 241 S N -0.977 114.756 115.700 0.054 0.000 2.481 241 S HA -0.063 4.407 4.470 0.000 0.000 0.231 241 S C 1.005 175.621 174.600 0.026 0.000 0.996 241 S CA 0.725 58.984 58.200 0.100 0.000 0.942 241 S CB -0.537 62.700 63.200 0.062 0.000 0.768 241 S HN 0.601 nan 8.310 nan 0.000 0.520 242 T N 2.131 116.627 114.554 -0.096 0.000 2.928 242 T HA 0.241 4.591 4.350 0.000 0.000 0.305 242 T C -2.734 171.935 174.700 -0.053 0.000 1.035 242 T CA -1.622 60.395 62.100 -0.139 0.000 1.145 242 T CB 0.073 68.787 68.868 -0.257 0.000 0.963 242 T HN -0.073 nan 8.240 nan 0.000 0.545 243 P HA 0.168 nan 4.420 nan 0.000 0.269 243 P C 0.800 178.034 177.300 -0.110 0.000 1.211 243 P CA -0.148 62.917 63.100 -0.058 0.000 0.781 243 P CB 0.167 31.879 31.700 0.020 0.000 0.877 244 A N 2.382 125.185 122.820 -0.029 0.000 2.019 244 A HA -0.209 4.112 4.320 0.000 0.000 0.219 244 A C 1.710 179.282 177.584 -0.020 0.000 1.164 244 A CA 1.482 53.507 52.037 -0.021 0.000 0.644 244 A CB -1.405 17.570 19.000 -0.041 0.000 0.805 244 A HN 0.788 nan 8.150 nan 0.000 0.449 245 H N -1.286 117.764 119.070 -0.033 0.000 2.556 245 H HA 0.262 4.818 4.556 0.000 0.000 0.268 245 H C 0.194 175.524 175.328 0.003 0.000 0.996 245 H CA 0.050 56.084 56.048 -0.023 0.000 1.157 245 H CB -0.450 29.292 29.762 -0.034 0.000 1.355 245 H HN 0.413 nan 8.280 nan 0.000 0.597 246 I N 1.917 122.205 120.570 -0.470 0.000 2.359 246 I HA 0.152 4.322 4.170 0.000 0.000 0.294 246 I C -0.053 175.989 176.117 -0.125 0.000 0.987 246 I CA -0.494 60.627 61.300 -0.299 0.000 1.225 246 I CB 1.927 39.717 38.000 -0.350 0.000 1.366 246 I HN 0.059 nan 8.210 nan 0.000 0.466 247 Q N 6.787 126.549 119.800 -0.062 0.000 2.454 247 Q HA 0.349 4.689 4.340 0.000 0.000 0.255 247 Q C -0.983 175.015 176.000 -0.004 0.000 1.034 247 Q CA -0.787 54.994 55.803 -0.037 0.000 0.736 247 Q CB 0.862 29.580 28.738 -0.032 0.000 1.210 247 Q HN 0.482 nan 8.270 nan 0.000 0.500 248 I N 3.433 124.014 120.570 0.018 0.000 2.662 248 I HA 0.006 4.176 4.170 0.000 0.000 0.285 248 I C 1.340 177.490 176.117 0.056 0.000 1.161 248 I CA 0.712 62.038 61.300 0.043 0.000 1.415 248 I CB 0.449 38.477 38.000 0.046 0.000 1.385 248 I HN 0.865 nan 8.210 nan 0.000 0.552 249 G N 5.018 113.842 108.800 0.041 0.000 2.441 249 G HA2 -0.042 3.918 3.960 0.000 0.000 0.212 249 G HA3 -0.042 3.918 3.960 0.000 0.000 0.212 249 G C 0.185 175.107 174.900 0.038 0.000 1.164 249 G CA 0.412 45.532 45.100 0.033 0.000 0.811 249 G HN 0.596 nan 8.290 nan 0.000 0.535 250 D N -1.177 119.241 120.400 0.031 0.000 2.803 250 D HA 0.384 5.025 4.640 0.000 0.000 0.218 250 D C -1.389 174.923 176.300 0.020 0.000 1.245 250 D CA -0.575 53.439 54.000 0.023 0.000 0.821 250 D CB 1.671 42.464 40.800 -0.011 0.000 1.626 250 D HN -0.017 nan 8.370 nan 0.000 0.487 251 I N 2.812 123.397 120.570 0.025 0.000 2.411 251 I HA 0.245 4.415 4.170 0.000 0.000 0.284 251 I C -0.133 175.979 176.117 -0.009 0.000 1.012 251 I CA -0.596 60.714 61.300 0.017 0.000 1.119 251 I CB 1.705 39.736 38.000 0.051 0.000 1.261 251 I HN 0.115 nan 8.210 nan 0.000 0.448 252 Q N 7.724 127.496 119.800 -0.046 0.000 2.274 252 Q HA 0.665 5.005 4.340 0.000 0.000 0.256 252 Q C -0.582 175.398 176.000 -0.034 0.000 0.927 252 Q CA -0.417 55.352 55.803 -0.058 0.000 0.939 252 Q CB 2.090 30.750 28.738 -0.130 0.000 1.201 252 Q HN 0.618 nan 8.270 nan 0.000 0.426 253 M N 0.728 120.319 119.600 -0.015 0.000 2.433 253 M HA 0.673 5.153 4.480 0.000 0.000 0.290 253 M C -1.575 174.723 176.300 -0.004 0.000 1.173 253 M CA -0.756 54.535 55.300 -0.014 0.000 0.905 253 M CB 2.573 35.164 32.600 -0.015 0.000 1.692 253 M HN 0.372 nan 8.290 nan 0.000 0.462 254 R N 1.140 121.637 120.500 -0.004 0.000 2.836 254 R HA 0.737 5.077 4.340 0.000 0.000 0.269 254 R C -2.896 173.407 176.300 0.004 0.000 1.010 254 R CA -1.851 54.252 56.100 0.005 0.000 0.930 254 R CB 1.784 32.089 30.300 0.008 0.000 1.218 254 R HN 0.452 nan 8.270 nan 0.000 0.473 255 P HA 0.013 nan 4.420 nan 0.000 0.268 255 P C -0.612 176.693 177.300 0.008 0.000 1.205 255 P CA 0.058 63.165 63.100 0.012 0.000 0.771 255 P CB 0.343 32.057 31.700 0.024 0.000 0.858 256 T N 2.233 116.789 114.554 0.003 0.000 2.908 256 T HA 0.305 4.655 4.350 0.000 0.000 0.301 256 T C 1.455 176.159 174.700 0.006 0.000 1.019 256 T CA 1.291 63.392 62.100 0.001 0.000 1.152 256 T CB -0.260 68.607 68.868 -0.002 0.000 0.966 256 T HN 0.827 nan 8.240 nan 0.000 0.540 257 G N 2.659 111.462 108.800 0.005 0.000 2.162 257 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 257 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 257 G C 0.466 175.372 174.900 0.010 0.000 0.976 257 G CA 0.384 45.488 45.100 0.007 0.000 0.655 257 G HN 1.170 nan 8.290 nan 0.000 0.533 258 S N 0.000 115.707 115.700 0.012 0.000 2.498 258 S HA 0.000 4.470 4.470 0.000 0.000 0.327 258 S CA 0.000 58.210 58.200 0.017 0.000 1.107 258 S CB 0.000 63.213 63.200 0.022 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517