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 1grc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKXXXXXX XXXXXXXXXX XHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 N N 4.547 123.269 118.700 0.037 0.000 2.446 2 N HA 0.655 5.395 4.740 -0.000 0.000 0.265 2 N C -1.369 174.153 175.510 0.020 0.000 0.975 2 N CA -0.341 52.725 53.050 0.027 0.000 0.928 2 N CB 1.611 40.127 38.487 0.049 0.000 1.160 2 N HN 0.564 nan 8.380 nan 0.000 0.495 3 I N 2.408 122.970 120.570 -0.013 0.000 2.378 3 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 3 I C -0.239 175.841 176.117 -0.061 0.000 0.992 3 I CA -0.811 60.468 61.300 -0.035 0.000 1.154 3 I CB 2.026 39.995 38.000 -0.052 0.000 1.315 3 I HN 0.031 nan 8.210 nan 0.000 0.448 4 V N 7.243 127.120 119.914 -0.061 0.000 2.513 4 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 4 V C -0.258 175.803 176.094 -0.056 0.000 1.035 4 V CA -0.601 61.677 62.300 -0.036 0.000 0.889 4 V CB 2.333 34.172 31.823 0.025 0.000 0.988 4 V HN 0.372 nan 8.190 nan 0.000 0.440 5 V N 6.370 126.263 119.914 -0.034 0.000 2.495 5 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 5 V C -0.597 175.493 176.094 -0.008 0.000 1.031 5 V CA -0.661 61.607 62.300 -0.053 0.000 0.871 5 V CB 1.657 33.432 31.823 -0.079 0.000 0.988 5 V HN 0.569 nan 8.190 nan 0.000 0.432 6 L N 6.189 127.368 121.223 -0.074 0.000 2.329 6 L HA 0.743 5.083 4.340 -0.000 0.000 0.279 6 L C -0.250 176.644 176.870 0.039 0.000 1.014 6 L CA -0.024 54.707 54.840 -0.181 0.000 0.814 6 L CB 1.631 43.203 42.059 -0.811 0.000 1.257 6 L HN 0.727 nan 8.230 nan 0.000 0.424 7 I N -1.952 118.732 120.570 0.190 0.000 3.191 7 I HA 0.728 4.898 4.170 -0.000 0.000 0.313 7 I C -0.318 175.991 176.117 0.320 0.000 1.193 7 I CA -0.458 60.992 61.300 0.250 0.000 0.968 7 I CB 2.508 40.594 38.000 0.143 0.000 1.262 7 I HN 0.376 nan 8.210 nan 0.000 0.456 8 S N 0.581 116.412 115.700 0.217 0.000 2.700 8 S HA 0.497 4.967 4.470 -0.000 0.000 0.272 8 S C 0.272 174.946 174.600 0.123 0.000 1.052 8 S CA 0.087 58.384 58.200 0.163 0.000 1.317 8 S CB 1.126 64.385 63.200 0.100 0.000 1.212 8 S HN 1.086 nan 8.310 nan 0.000 0.675 9 G N 1.821 110.695 108.800 0.124 0.000 3.253 9 G HA2 0.344 4.304 3.960 -0.000 0.000 0.175 9 G HA3 0.344 4.304 3.960 -0.000 0.000 0.175 9 G C -0.046 174.947 174.900 0.154 0.000 1.098 9 G CA -0.332 44.838 45.100 0.118 0.000 0.790 9 G HN 0.101 nan 8.290 nan 0.000 0.648 10 N N 0.303 119.088 118.700 0.141 0.000 2.443 10 N HA 0.150 4.890 4.740 -0.000 0.000 0.184 10 N C 1.549 177.178 175.510 0.199 0.000 1.037 10 N CA 1.480 54.643 53.050 0.188 0.000 0.896 10 N CB 0.035 38.548 38.487 0.044 0.000 0.959 10 N HN 1.047 nan 8.380 nan 0.000 0.442 11 G N 0.031 108.910 108.800 0.132 0.000 2.305 11 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.287 11 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.287 11 G C 1.089 176.017 174.900 0.047 0.000 1.036 11 G CA 0.864 46.019 45.100 0.091 0.000 0.887 11 G HN 0.494 nan 8.290 nan 0.000 0.505 12 S N -0.700 115.022 115.700 0.036 0.000 2.383 12 S HA -0.122 4.347 4.470 -0.000 0.000 0.227 12 S C 1.941 176.387 174.600 -0.257 0.000 1.026 12 S CA 1.394 59.557 58.200 -0.061 0.000 0.981 12 S CB -0.217 63.006 63.200 0.039 0.000 0.818 12 S HN 0.544 nan 8.310 nan 0.000 0.472 13 N N 1.295 119.907 118.700 -0.147 0.000 2.244 13 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 13 N C 1.701 177.129 175.510 -0.137 0.000 1.016 13 N CA 1.242 54.204 53.050 -0.147 0.000 0.866 13 N CB -0.418 38.150 38.487 0.135 0.000 0.980 13 N HN 0.430 nan 8.380 nan 0.000 0.430 14 L N 2.091 123.261 121.223 -0.088 0.000 1.976 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 14 L C 2.466 179.272 176.870 -0.107 0.000 1.071 14 L CA 1.865 56.649 54.840 -0.093 0.000 0.746 14 L CB -1.185 40.847 42.059 -0.046 0.000 0.890 14 L HN -0.012 nan 8.230 nan 0.000 0.432 15 Q N 0.171 119.918 119.800 -0.088 0.000 2.082 15 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 15 Q C 2.146 178.080 176.000 -0.110 0.000 1.002 15 Q CA 2.868 58.621 55.803 -0.083 0.000 0.868 15 Q CB -0.892 27.809 28.738 -0.061 0.000 0.931 15 Q HN 0.680 nan 8.270 nan 0.000 0.414 16 A N -0.439 122.282 122.820 -0.166 0.000 1.940 16 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 16 A C 2.110 179.619 177.584 -0.126 0.000 1.176 16 A CA 1.763 53.705 52.037 -0.158 0.000 0.631 16 A CB -0.697 18.167 19.000 -0.226 0.000 0.814 16 A HN 0.502 nan 8.150 nan 0.000 0.446 17 I N -0.791 119.691 120.570 -0.146 0.000 2.716 17 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 17 I C 2.147 178.195 176.117 -0.115 0.000 1.172 17 I CA 0.456 61.666 61.300 -0.150 0.000 1.478 17 I CB -0.196 37.678 38.000 -0.210 0.000 1.104 17 I HN 0.269 nan 8.210 nan 0.000 0.439 18 I N 1.028 121.535 120.570 -0.104 0.000 2.127 18 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 18 I C 2.140 178.215 176.117 -0.071 0.000 1.075 18 I CA 1.594 62.843 61.300 -0.085 0.000 1.334 18 I CB -0.411 37.542 38.000 -0.078 0.000 1.040 18 I HN 0.265 nan 8.210 nan 0.000 0.405 19 D N 1.010 121.370 120.400 -0.067 0.000 2.117 19 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 19 D C 2.179 178.448 176.300 -0.051 0.000 0.987 19 D CA 1.609 55.577 54.000 -0.053 0.000 0.829 19 D CB -0.220 40.551 40.800 -0.048 0.000 0.961 19 D HN 0.377 nan 8.370 nan 0.000 0.460 20 A N 0.255 123.038 122.820 -0.063 0.000 2.019 20 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 20 A C 2.474 180.025 177.584 -0.055 0.000 1.164 20 A CA 0.927 52.928 52.037 -0.061 0.000 0.644 20 A CB -0.711 18.242 19.000 -0.078 0.000 0.805 20 A HN 0.317 nan 8.150 nan 0.000 0.449 21 C N -0.776 118.489 119.300 -0.059 0.000 2.486 21 C HA 0.010 4.470 4.460 -0.000 0.000 0.279 21 C C 2.678 177.644 174.990 -0.040 0.000 1.302 21 C CA 0.954 59.942 59.018 -0.050 0.000 1.720 21 C CB -0.817 26.888 27.740 -0.059 0.000 2.030 21 C HN 0.630 nan 8.230 nan 0.000 0.490 22 K N 0.482 120.857 120.400 -0.040 0.000 1.978 22 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 22 K C 1.620 178.204 176.600 -0.026 0.000 1.049 22 K CA 1.813 58.081 56.287 -0.032 0.000 0.939 22 K CB -0.788 31.693 32.500 -0.031 0.000 0.721 22 K HN 0.348 nan 8.250 nan 0.000 0.441 23 T N 1.682 116.220 114.554 -0.027 0.000 3.219 23 T HA -0.041 4.309 4.350 -0.000 0.000 0.264 23 T C 0.212 174.900 174.700 -0.020 0.000 1.178 23 T CA 0.301 62.388 62.100 -0.022 0.000 1.057 23 T CB -0.532 68.323 68.868 -0.023 0.000 0.919 23 T HN 0.301 nan 8.240 nan 0.000 0.545 24 N N 0.167 118.854 118.700 -0.021 0.000 2.708 24 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 24 N C 0.980 176.481 175.510 -0.015 0.000 1.123 24 N CA 0.835 53.875 53.050 -0.017 0.000 0.739 24 N CB -0.414 38.066 38.487 -0.010 0.000 1.113 24 N HN 0.558 nan 8.380 nan 0.000 0.561 25 K N 0.290 120.675 120.400 -0.024 0.000 2.005 25 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 25 K C 1.003 177.584 176.600 -0.031 0.000 1.044 25 K CA 0.805 57.074 56.287 -0.030 0.000 0.942 25 K CB 0.226 32.699 32.500 -0.045 0.000 0.727 25 K HN 0.194 nan 8.250 nan 0.000 0.439 26 I N 2.915 123.461 120.570 -0.039 0.000 2.312 26 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 26 I C 0.018 176.123 176.117 -0.019 0.000 1.031 26 I CA -0.399 60.882 61.300 -0.032 0.000 1.293 26 I CB 0.980 38.950 38.000 -0.049 0.000 1.403 26 I HN -0.085 nan 8.210 nan 0.000 0.484 27 K N 6.328 126.724 120.400 -0.006 0.000 2.243 27 K HA 0.386 4.706 4.320 -0.000 0.000 0.232 27 K C 0.187 176.785 176.600 -0.004 0.000 1.237 27 K CA -0.136 56.148 56.287 -0.004 0.000 1.161 27 K CB -0.086 32.414 32.500 0.001 0.000 1.505 27 K HN 0.928 nan 8.250 nan 0.000 0.271 28 G N -0.254 108.540 108.800 -0.009 0.000 2.342 28 G HA2 0.250 4.210 3.960 -0.000 0.000 0.297 28 G HA3 0.250 4.210 3.960 -0.000 0.000 0.297 28 G C -1.420 173.467 174.900 -0.021 0.000 1.313 28 G CA -0.639 44.456 45.100 -0.008 0.000 0.830 28 G HN 0.097 nan 8.290 nan 0.000 0.506 29 T N -0.252 114.288 114.554 -0.024 0.000 2.893 29 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 29 T C -0.469 174.197 174.700 -0.057 0.000 1.027 29 T CA -0.467 61.609 62.100 -0.040 0.000 0.988 29 T CB 2.076 70.924 68.868 -0.033 0.000 1.043 29 T HN 0.618 nan 8.240 nan 0.000 0.461 30 V N 4.633 124.499 119.914 -0.079 0.000 2.356 30 V HA 0.140 4.259 4.120 -0.000 0.000 0.258 30 V C 1.602 177.615 176.094 -0.135 0.000 1.065 30 V CA -0.258 61.979 62.300 -0.106 0.000 0.935 30 V CB 0.253 32.007 31.823 -0.115 0.000 1.061 30 V HN 0.722 nan 8.190 nan 0.000 0.484 31 R N 3.165 123.575 120.500 -0.151 0.000 2.115 31 R HA 0.180 4.519 4.340 -0.000 0.000 0.230 31 R C 0.618 176.652 176.300 -0.443 0.000 1.111 31 R CA 1.132 57.095 56.100 -0.230 0.000 0.976 31 R CB -0.026 30.166 30.300 -0.180 0.000 0.870 31 R HN 0.765 nan 8.270 nan 0.000 0.445 32 A N -0.846 121.706 122.820 -0.446 0.000 2.567 32 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 32 A C -1.554 175.816 177.584 -0.358 0.000 1.048 32 A CA -0.661 51.059 52.037 -0.528 0.000 0.661 32 A CB 1.344 19.764 19.000 -0.967 0.000 1.288 32 A HN -0.106 nan 8.150 nan 0.000 0.424 33 V N 1.152 120.854 119.914 -0.354 0.000 2.444 33 V HA 0.606 4.726 4.120 -0.000 0.000 0.294 33 V C -1.117 174.841 176.094 -0.227 0.000 1.022 33 V CA -0.223 61.966 62.300 -0.186 0.000 0.850 33 V CB 0.989 32.732 31.823 -0.133 0.000 0.992 33 V HN 0.677 nan 8.190 nan 0.000 0.426 34 F N 2.362 122.289 119.950 -0.039 0.000 2.432 34 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 34 F C 0.629 176.445 175.800 0.027 0.000 1.076 34 F CA -0.217 57.790 58.000 0.012 0.000 1.018 34 F CB 2.097 41.071 39.000 -0.043 0.000 1.201 34 F HN 0.468 nan 8.300 nan 0.000 0.489 35 S N 0.216 116.101 115.700 0.308 0.000 2.556 35 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 35 S C -0.490 174.321 174.600 0.351 0.000 1.135 35 S CA -0.787 57.589 58.200 0.293 0.000 0.858 35 S CB 1.085 64.399 63.200 0.190 0.000 1.114 35 S HN 0.704 nan 8.310 nan 0.000 0.468 36 N N 1.709 120.634 118.700 0.374 0.000 2.204 36 N HA 0.299 5.039 4.740 -0.000 0.000 0.219 36 N C -0.656 174.979 175.510 0.208 0.000 1.151 36 N CA -0.395 52.852 53.050 0.327 0.000 0.867 36 N CB 0.304 38.973 38.487 0.304 0.000 1.043 36 N HN 0.328 nan 8.380 nan 0.000 0.516 37 K N 0.098 120.604 120.400 0.177 0.000 2.545 37 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 37 K C -0.213 176.456 176.600 0.115 0.000 0.948 37 K CA -0.633 55.730 56.287 0.128 0.000 0.827 37 K CB 1.839 34.401 32.500 0.104 0.000 1.128 37 K HN 0.105 nan 8.250 nan 0.000 0.429 38 A N 2.349 125.231 122.820 0.103 0.000 2.121 38 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 38 A C 0.945 178.566 177.584 0.062 0.000 1.154 38 A CA 1.454 53.540 52.037 0.082 0.000 0.679 38 A CB -0.135 18.912 19.000 0.078 0.000 0.795 38 A HN 0.792 nan 8.150 nan 0.000 0.458 39 D N -0.770 119.672 120.400 0.070 0.000 2.440 39 D HA 0.317 4.957 4.640 -0.000 0.000 0.216 39 D C 0.469 176.827 176.300 0.096 0.000 1.150 39 D CA 0.393 54.436 54.000 0.071 0.000 0.832 39 D CB -0.421 40.420 40.800 0.069 0.000 0.992 39 D HN 0.246 nan 8.370 nan 0.000 0.502 40 A N 0.887 123.764 122.820 0.095 0.000 2.513 40 A HA 0.067 4.387 4.320 -0.000 0.000 0.274 40 A C 0.846 178.499 177.584 0.116 0.000 1.115 40 A CA -0.413 51.696 52.037 0.120 0.000 0.792 40 A CB -0.897 18.170 19.000 0.112 0.000 1.053 40 A HN 0.220 nan 8.150 nan 0.000 0.515 41 F N 3.462 123.425 119.950 0.022 0.000 2.111 41 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 41 F C 2.176 177.979 175.800 0.005 0.000 1.088 41 F CA 2.650 60.657 58.000 0.012 0.000 1.243 41 F CB -0.381 38.626 39.000 0.012 0.000 0.996 41 F HN 0.571 nan 8.300 nan 0.000 0.483 42 G N 0.033 108.936 108.800 0.172 0.000 2.549 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 42 G C 1.678 176.542 174.900 -0.060 0.000 1.100 42 G CA 1.198 46.340 45.100 0.071 0.000 0.739 42 G HN 0.464 nan 8.290 nan 0.000 0.577 43 L N -0.302 120.866 121.223 -0.091 0.000 2.023 43 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 43 L C 2.728 179.474 176.870 -0.207 0.000 1.073 43 L CA 1.388 56.156 54.840 -0.120 0.000 0.745 43 L CB -0.389 41.618 42.059 -0.086 0.000 0.900 43 L HN 0.232 nan 8.230 nan 0.000 0.435 44 E N 0.594 120.587 120.200 -0.345 0.000 2.219 44 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 44 E C 2.147 178.524 176.600 -0.372 0.000 0.998 44 E CA 1.399 57.538 56.400 -0.436 0.000 0.818 44 E CB 0.026 29.265 29.700 -0.767 0.000 0.741 44 E HN 0.253 nan 8.360 nan 0.000 0.477 45 R N -0.337 119.961 120.500 -0.336 0.000 2.062 45 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 45 R C 2.442 178.663 176.300 -0.131 0.000 1.136 45 R CA 1.248 57.245 56.100 -0.172 0.000 0.948 45 R CB -0.545 29.710 30.300 -0.074 0.000 0.845 45 R HN 0.250 nan 8.270 nan 0.000 0.430 46 A N 1.243 123.983 122.820 -0.133 0.000 2.019 46 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 46 A C 2.123 179.631 177.584 -0.127 0.000 1.164 46 A CA 1.066 53.029 52.037 -0.123 0.000 0.644 46 A CB -0.451 18.470 19.000 -0.130 0.000 0.805 46 A HN 0.208 nan 8.150 nan 0.000 0.449 47 R N -0.856 119.560 120.500 -0.140 0.000 2.070 47 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 47 R C 2.386 178.625 176.300 -0.102 0.000 1.138 47 R CA 1.976 58.002 56.100 -0.124 0.000 0.936 47 R CB -0.332 29.889 30.300 -0.132 0.000 0.839 47 R HN 0.530 nan 8.270 nan 0.000 0.429 48 Q N -0.042 119.698 119.800 -0.100 0.000 2.062 48 Q HA -0.182 4.157 4.340 -0.000 0.000 0.209 48 Q C 1.919 177.879 176.000 -0.067 0.000 0.996 48 Q CA 2.527 58.285 55.803 -0.074 0.000 0.859 48 Q CB -0.378 28.321 28.738 -0.065 0.000 0.920 48 Q HN 0.483 nan 8.270 nan 0.000 0.415 49 A N -0.660 122.115 122.820 -0.075 0.000 2.125 49 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 49 A C 1.405 178.947 177.584 -0.071 0.000 1.156 49 A CA 1.065 53.060 52.037 -0.070 0.000 0.671 49 A CB -0.822 18.131 19.000 -0.079 0.000 0.794 49 A HN 0.576 nan 8.150 nan 0.000 0.459 50 G N -0.891 107.863 108.800 -0.078 0.000 2.289 50 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.280 50 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.280 50 G C -0.174 174.672 174.900 -0.091 0.000 1.089 50 G CA 0.344 45.399 45.100 -0.076 0.000 0.939 50 G HN 0.536 nan 8.290 nan 0.000 0.499 51 I N 0.187 120.689 120.570 -0.113 0.000 2.474 51 I HA 0.620 4.790 4.170 -0.000 0.000 0.294 51 I C 0.848 176.861 176.117 -0.173 0.000 1.005 51 I CA -1.002 60.212 61.300 -0.142 0.000 1.113 51 I CB 2.010 39.921 38.000 -0.148 0.000 1.289 51 I HN 0.337 nan 8.210 nan 0.000 0.436 52 A N 4.194 126.891 122.820 -0.204 0.000 2.477 52 A HA 0.467 4.787 4.320 -0.000 0.000 0.246 52 A C 0.405 177.799 177.584 -0.316 0.000 1.078 52 A CA 0.034 51.928 52.037 -0.238 0.000 0.770 52 A CB -0.065 18.811 19.000 -0.207 0.000 1.011 52 A HN 0.798 nan 8.150 nan 0.000 0.494 53 T N -0.061 114.293 114.554 -0.335 0.000 2.950 53 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 53 T C -0.576 173.831 174.700 -0.488 0.000 1.035 53 T CA -0.652 61.249 62.100 -0.332 0.000 1.028 53 T CB 1.195 69.940 68.868 -0.205 0.000 1.109 53 T HN 0.630 nan 8.240 nan 0.000 0.514 54 H N 0.290 119.210 119.070 -0.250 0.000 3.096 54 H HA 0.302 4.858 4.556 -0.000 0.000 0.335 54 H C -0.823 174.537 175.328 0.054 0.000 0.990 54 H CA -0.593 55.401 56.048 -0.090 0.000 1.393 54 H CB 1.866 31.591 29.762 -0.061 0.000 1.742 54 H HN 0.663 nan 8.280 nan 0.000 0.501 55 T N 5.097 119.756 114.554 0.176 0.000 2.728 55 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 55 T C 0.685 175.528 174.700 0.238 0.000 0.940 55 T CA -0.422 61.796 62.100 0.198 0.000 1.013 55 T CB 0.393 69.341 68.868 0.134 0.000 0.912 55 T HN 0.245 nan 8.240 nan 0.000 0.484 56 L N 4.988 126.361 121.223 0.251 0.000 2.296 56 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 56 L C -0.321 176.713 176.870 0.274 0.000 1.023 56 L CA -0.756 54.179 54.840 0.158 0.000 0.812 56 L CB 1.207 43.153 42.059 -0.188 0.000 1.223 56 L HN 0.500 nan 8.230 nan 0.000 0.421 57 I N 2.144 122.940 120.570 0.377 0.000 2.509 57 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 57 I C 1.173 177.674 176.117 0.639 0.000 1.020 57 I CA -0.477 61.101 61.300 0.463 0.000 1.088 57 I CB 2.055 40.236 38.000 0.302 0.000 1.267 57 I HN 0.776 nan 8.210 nan 0.000 0.430 58 A N 4.369 127.516 122.820 0.545 0.000 1.920 58 A HA -0.302 4.018 4.320 -0.000 0.000 0.229 58 A C 2.207 180.017 177.584 0.378 0.000 1.516 58 A CA 3.101 55.345 52.037 0.345 0.000 0.714 58 A CB -1.153 17.915 19.000 0.114 0.000 0.845 58 A HN 0.829 nan 8.150 nan 0.000 0.493 59 S N -0.033 115.832 115.700 0.274 0.000 2.402 59 S HA 0.108 4.578 4.470 -0.000 0.000 0.229 59 S C 2.023 176.724 174.600 0.170 0.000 1.021 59 S CA 1.168 59.482 58.200 0.189 0.000 0.974 59 S CB -0.530 62.748 63.200 0.130 0.000 0.800 59 S HN 1.060 nan 8.310 nan 0.000 0.484 60 A N 0.296 123.254 122.820 0.229 0.000 2.168 60 A HA 0.356 4.676 4.320 -0.000 0.000 0.215 60 A C 0.387 177.822 177.584 -0.248 0.000 1.152 60 A CA 0.489 52.538 52.037 0.021 0.000 0.716 60 A CB -0.315 18.714 19.000 0.049 0.000 0.794 60 A HN 0.375 nan 8.150 nan 0.000 0.465 61 F N -0.927 119.093 119.950 0.117 0.000 2.594 61 F HA 0.363 4.890 4.527 -0.000 0.000 0.335 61 F C 1.118 176.978 175.800 0.099 0.000 1.058 61 F CA -0.846 57.222 58.000 0.114 0.000 0.981 61 F CB 1.149 40.258 39.000 0.182 0.000 1.289 61 F HN 0.198 nan 8.300 nan 0.000 0.490 62 D N -1.359 119.186 120.400 0.243 0.000 2.423 62 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 62 D C 0.060 176.444 176.300 0.140 0.000 1.068 62 D CA 0.461 54.547 54.000 0.144 0.000 0.860 62 D CB 0.700 41.551 40.800 0.086 0.000 0.992 62 D HN 0.328 nan 8.370 nan 0.000 0.504 63 S N -0.781 115.029 115.700 0.184 0.000 2.556 63 S HA 0.400 4.869 4.470 -0.000 0.000 0.271 63 S C 0.539 175.229 174.600 0.150 0.000 1.135 63 S CA -0.859 57.421 58.200 0.133 0.000 0.858 63 S CB 2.610 65.874 63.200 0.107 0.000 1.114 63 S HN -0.093 nan 8.310 nan 0.000 0.468 64 R N 0.690 121.240 120.500 0.083 0.000 2.127 64 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 64 R C 1.292 177.649 176.300 0.096 0.000 1.134 64 R CA 1.905 58.038 56.100 0.054 0.000 0.975 64 R CB -0.390 29.912 30.300 0.002 0.000 0.865 64 R HN 0.696 nan 8.270 nan 0.000 0.447 65 E N 0.689 120.942 120.200 0.089 0.000 2.085 65 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 65 E C 1.888 178.549 176.600 0.102 0.000 0.994 65 E CA 1.486 57.935 56.400 0.081 0.000 0.801 65 E CB -0.320 29.417 29.700 0.062 0.000 0.743 65 E HN 0.349 nan 8.360 nan 0.000 0.453 66 A N 0.262 123.170 122.820 0.147 0.000 1.835 66 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 66 A C 2.193 179.860 177.584 0.138 0.000 1.199 66 A CA 1.698 53.865 52.037 0.216 0.000 0.615 66 A CB -1.206 18.002 19.000 0.346 0.000 0.838 66 A HN 0.358 nan 8.150 nan 0.000 0.444 67 Y N 1.209 121.430 120.300 -0.132 0.000 2.030 67 Y HA -0.300 4.250 4.550 -0.000 0.000 0.274 67 Y C 1.966 177.705 175.900 -0.267 0.000 1.153 67 Y CA 2.525 60.292 58.100 -0.555 0.000 1.115 67 Y CB -0.717 37.519 38.460 -0.374 0.000 0.969 67 Y HN 0.452 nan 8.280 nan 0.000 0.488 68 D N -0.858 119.698 120.400 0.260 0.000 2.263 68 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 68 D C 2.205 178.581 176.300 0.126 0.000 0.971 68 D CA 1.012 55.161 54.000 0.248 0.000 0.867 68 D CB -0.179 40.757 40.800 0.226 0.000 0.929 68 D HN 0.284 nan 8.370 nan 0.000 0.492 69 R N 0.056 120.593 120.500 0.063 0.000 2.073 69 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 69 R C 1.948 178.275 176.300 0.046 0.000 1.120 69 R CA 1.055 57.174 56.100 0.032 0.000 0.967 69 R CB 0.114 30.432 30.300 0.029 0.000 0.862 69 R HN 0.018 nan 8.270 nan 0.000 0.436 70 E N 0.469 120.681 120.200 0.021 0.000 2.046 70 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 70 E C 1.751 178.368 176.600 0.028 0.000 0.982 70 E CA 0.949 57.386 56.400 0.062 0.000 0.800 70 E CB -0.268 29.460 29.700 0.048 0.000 0.756 70 E HN 0.201 nan 8.360 nan 0.000 0.449 71 L N 0.364 121.532 121.223 -0.091 0.000 2.012 71 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 71 L C 2.278 179.120 176.870 -0.045 0.000 1.073 71 L CA 1.630 56.410 54.840 -0.101 0.000 0.748 71 L CB -0.386 41.694 42.059 0.035 0.000 0.891 71 L HN 0.285 nan 8.230 nan 0.000 0.431 72 I N -1.217 119.404 120.570 0.085 0.000 2.286 72 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 72 I C 2.542 178.712 176.117 0.089 0.000 1.115 72 I CA 1.464 62.832 61.300 0.114 0.000 1.392 72 I CB -0.535 37.482 38.000 0.027 0.000 1.065 72 I HN 0.491 nan 8.210 nan 0.000 0.418 73 H N 1.395 120.457 119.070 -0.014 0.000 2.326 73 H HA -0.151 4.404 4.556 -0.000 0.000 0.301 73 H C 1.871 177.182 175.328 -0.030 0.000 1.081 73 H CA 1.749 57.789 56.048 -0.014 0.000 1.334 73 H CB 0.199 29.954 29.762 -0.012 0.000 1.385 73 H HN 0.414 nan 8.280 nan 0.000 0.504 74 E N 0.293 120.370 120.200 -0.204 0.000 2.152 74 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 74 E C 2.501 179.083 176.600 -0.029 0.000 0.983 74 E CA 0.750 57.026 56.400 -0.207 0.000 0.818 74 E CB 0.219 29.910 29.700 -0.014 0.000 0.758 74 E HN 0.510 nan 8.360 nan 0.000 0.467 75 I N 1.796 122.239 120.570 -0.212 0.000 2.090 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.236 75 I C 1.865 178.020 176.117 0.064 0.000 1.064 75 I CA 1.203 62.442 61.300 -0.101 0.000 1.324 75 I CB -0.218 37.575 38.000 -0.346 0.000 1.044 75 I HN -0.001 nan 8.210 nan 0.000 0.399 76 D N 0.380 120.799 120.400 0.032 0.000 2.351 76 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 76 D C 2.037 178.307 176.300 -0.050 0.000 0.968 76 D CA 0.909 54.936 54.000 0.045 0.000 0.899 76 D CB -0.070 40.787 40.800 0.095 0.000 0.907 76 D HN 0.372 nan 8.370 nan 0.000 0.514 77 M N -0.439 119.041 119.600 -0.199 0.000 2.080 77 M HA -0.236 4.243 4.480 -0.000 0.000 0.260 77 M C 1.031 177.126 176.300 -0.341 0.000 1.068 77 M CA 1.538 56.615 55.300 -0.372 0.000 1.109 77 M CB -0.040 32.171 32.600 -0.648 0.000 1.342 77 M HN -0.020 nan 8.290 nan 0.000 0.405 78 Y N 0.337 120.646 120.300 0.014 0.000 2.465 78 Y HA 0.398 4.948 4.550 -0.000 0.000 0.311 78 Y C 1.034 176.944 175.900 0.017 0.000 1.204 78 Y CA 0.082 58.197 58.100 0.026 0.000 1.272 78 Y CB -1.134 37.358 38.460 0.053 0.000 1.083 78 Y HN 0.352 nan 8.280 nan 0.000 0.508 79 A N 0.134 123.011 122.820 0.094 0.000 2.415 79 A HA -0.217 4.103 4.320 -0.000 0.000 0.292 79 A C -2.458 175.174 177.584 0.079 0.000 1.452 79 A CA -0.363 51.717 52.037 0.072 0.000 0.750 79 A CB -1.769 17.263 19.000 0.053 0.000 1.099 79 A HN 0.249 nan 8.150 nan 0.000 0.391 80 P HA 0.228 nan 4.420 nan 0.000 0.271 80 P C 0.427 177.757 177.300 0.049 0.000 1.220 80 P CA -0.123 63.000 63.100 0.039 0.000 0.768 80 P CB 0.655 32.327 31.700 -0.047 0.000 0.848 81 D N 0.994 121.437 120.400 0.072 0.000 2.346 81 D HA 0.066 4.705 4.640 -0.000 0.000 0.206 81 D C 0.022 176.441 176.300 0.198 0.000 1.001 81 D CA 0.887 54.965 54.000 0.130 0.000 0.871 81 D CB 0.635 41.515 40.800 0.134 0.000 0.943 81 D HN 0.128 nan 8.370 nan 0.000 0.518 82 V N 1.136 121.106 119.914 0.094 0.000 2.817 82 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 82 V C -0.333 175.703 176.094 -0.097 0.000 1.151 82 V CA -0.960 61.348 62.300 0.013 0.000 0.929 82 V CB 2.661 34.500 31.823 0.027 0.000 1.030 82 V HN -0.303 nan 8.190 nan 0.000 0.427 83 V N 4.507 124.316 119.914 -0.175 0.000 2.328 83 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 83 V C -0.109 175.897 176.094 -0.147 0.000 1.021 83 V CA -0.527 61.628 62.300 -0.242 0.000 0.838 83 V CB 1.664 33.212 31.823 -0.457 0.000 0.999 83 V HN 0.648 nan 8.190 nan 0.000 0.447 84 V N 6.432 126.270 119.914 -0.125 0.000 2.427 84 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 84 V C 0.133 176.213 176.094 -0.022 0.000 1.034 84 V CA -0.382 61.856 62.300 -0.103 0.000 0.893 84 V CB 1.783 33.477 31.823 -0.215 0.000 0.982 84 V HN 0.694 nan 8.190 nan 0.000 0.452 85 L N 5.268 126.551 121.223 0.101 0.000 3.064 85 L HA 0.480 4.820 4.340 -0.000 0.000 0.233 85 L C 1.164 178.180 176.870 0.242 0.000 1.333 85 L CA 0.141 55.073 54.840 0.152 0.000 1.140 85 L CB 0.251 42.406 42.059 0.161 0.000 1.519 85 L HN 0.723 nan 8.230 nan 0.000 0.493 86 A N 0.776 123.735 122.820 0.232 0.000 2.770 86 A HA 0.473 4.793 4.320 -0.000 0.000 0.292 86 A C 1.436 179.149 177.584 0.214 0.000 1.604 86 A CA 0.461 52.668 52.037 0.284 0.000 1.271 86 A CB -1.206 17.927 19.000 0.220 0.000 1.075 86 A HN 0.904 nan 8.150 nan 0.000 0.573 87 G N 0.804 109.727 108.800 0.204 0.000 2.149 87 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 87 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 87 G C -0.093 174.923 174.900 0.193 0.000 1.018 87 G CA 0.131 45.329 45.100 0.162 0.000 0.728 87 G HN 1.211 nan 8.290 nan 0.000 0.508 88 F N 2.745 122.728 119.950 0.055 0.000 2.509 88 F HA 0.605 5.132 4.527 -0.000 0.000 0.350 88 F C 1.114 176.916 175.800 0.003 0.000 1.220 88 F CA -1.600 56.417 58.000 0.028 0.000 1.151 88 F CB -0.067 38.937 39.000 0.007 0.000 1.379 88 F HN 0.280 nan 8.300 nan 0.000 0.610 89 M N 6.345 125.782 119.600 -0.271 0.000 2.435 89 M HA 0.482 4.962 4.480 -0.000 0.000 0.344 89 M C -0.753 175.258 176.300 -0.482 0.000 1.329 89 M CA -0.075 55.048 55.300 -0.295 0.000 1.320 89 M CB 0.628 33.157 32.600 -0.119 0.000 1.309 89 M HN 0.606 nan 8.290 nan 0.000 0.451 90 R N 3.096 123.229 120.500 -0.611 0.000 2.604 90 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 90 R C -1.706 174.369 176.300 -0.375 0.000 1.052 90 R CA -0.685 55.071 56.100 -0.574 0.000 0.902 90 R CB 1.957 31.721 30.300 -0.894 0.000 1.233 90 R HN 0.891 nan 8.270 nan 0.000 0.455 91 I N 4.897 125.312 120.570 -0.257 0.000 2.389 91 I HA 0.063 4.233 4.170 -0.000 0.000 0.295 91 I C -0.022 176.005 176.117 -0.150 0.000 1.117 91 I CA -0.444 60.756 61.300 -0.166 0.000 1.317 91 I CB 0.453 38.379 38.000 -0.124 0.000 1.431 91 I HN 0.408 nan 8.210 nan 0.000 0.521 92 L N 6.920 128.067 121.223 -0.126 0.000 2.660 92 L HA -0.056 4.284 4.340 -0.000 0.000 0.272 92 L C 1.065 177.937 176.870 0.004 0.000 1.194 92 L CA 0.714 55.499 54.840 -0.091 0.000 0.945 92 L CB -0.095 41.944 42.059 -0.034 0.000 1.212 92 L HN 0.733 nan 8.230 nan 0.000 0.490 93 S N 4.835 120.559 115.700 0.040 0.000 2.576 93 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 93 S C -1.533 173.149 174.600 0.137 0.000 1.352 93 S CA -0.910 57.341 58.200 0.086 0.000 1.021 93 S CB 0.491 63.757 63.200 0.110 0.000 0.887 93 S HN 0.510 nan 8.310 nan 0.000 0.542 94 P HA -0.126 nan 4.420 nan 0.000 0.215 94 P C 1.611 178.968 177.300 0.096 0.000 1.163 94 P CA 2.290 65.441 63.100 0.085 0.000 0.894 94 P CB -0.300 31.430 31.700 0.050 0.000 0.791 95 A N -2.049 120.820 122.820 0.081 0.000 2.014 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 95 A C 2.073 179.686 177.584 0.049 0.000 1.163 95 A CA 0.988 53.046 52.037 0.036 0.000 0.652 95 A CB -1.667 17.329 19.000 -0.006 0.000 0.808 95 A HN 0.131 nan 8.150 nan 0.000 0.449 96 F N 0.828 120.792 119.950 0.025 0.000 2.060 96 F HA -0.152 4.375 4.527 -0.000 0.000 0.295 96 F C 2.247 178.113 175.800 0.110 0.000 1.120 96 F CA 2.139 60.188 58.000 0.081 0.000 1.205 96 F CB -0.459 38.631 39.000 0.151 0.000 0.986 96 F HN 0.020 nan 8.300 nan 0.000 0.470 97 V N 0.497 120.700 119.914 0.481 0.000 2.332 97 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 97 V C 2.498 178.684 176.094 0.154 0.000 1.055 97 V CA 2.154 64.665 62.300 0.350 0.000 1.038 97 V CB -1.398 30.576 31.823 0.252 0.000 0.651 97 V HN 0.591 nan 8.190 nan 0.000 0.450 98 S N -1.257 114.496 115.700 0.087 0.000 2.561 98 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 98 S C 1.765 176.356 174.600 -0.015 0.000 0.977 98 S CA 1.077 59.298 58.200 0.035 0.000 0.926 98 S CB -0.435 62.781 63.200 0.027 0.000 0.769 98 S HN 0.733 nan 8.310 nan 0.000 0.533 99 H N 0.465 119.359 119.070 -0.293 0.000 2.431 99 H HA 0.254 4.810 4.556 -0.000 0.000 0.295 99 H C 0.273 175.227 175.328 -0.624 0.000 1.038 99 H CA 0.653 56.369 56.048 -0.554 0.000 1.360 99 H CB -0.138 29.091 29.762 -0.889 0.000 1.433 99 H HN 0.463 nan 8.280 nan 0.000 0.536 100 Y N 0.353 120.517 120.300 -0.226 0.000 2.583 100 Y HA 0.482 5.032 4.550 -0.000 0.000 0.294 100 Y C 0.615 176.464 175.900 -0.085 0.000 1.170 100 Y CA -0.127 57.830 58.100 -0.237 0.000 1.265 100 Y CB -0.612 37.683 38.460 -0.275 0.000 1.119 100 Y HN 0.176 nan 8.280 nan 0.000 0.522 101 A N 0.168 123.012 122.820 0.039 0.000 2.444 101 A HA 0.487 4.806 4.320 -0.000 0.000 0.273 101 A C 1.462 179.077 177.584 0.052 0.000 1.136 101 A CA 0.889 52.966 52.037 0.066 0.000 0.799 101 A CB -0.666 18.357 19.000 0.039 0.000 1.081 101 A HN 0.863 nan 8.150 nan 0.000 0.509 102 G N 2.259 111.096 108.800 0.062 0.000 2.211 102 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.201 102 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.201 102 G C 0.428 175.416 174.900 0.146 0.000 0.997 102 G CA 0.196 45.307 45.100 0.017 0.000 0.652 102 G HN 1.623 nan 8.290 nan 0.000 0.500 103 R N -1.115 119.468 120.500 0.139 0.000 2.493 103 R HA 0.504 4.844 4.340 -0.000 0.000 0.404 103 R C -0.634 175.653 176.300 -0.022 0.000 0.834 103 R CA -0.401 55.717 56.100 0.030 0.000 1.056 103 R CB -0.320 30.065 30.300 0.142 0.000 1.620 103 R HN 0.655 nan 8.270 nan 0.000 0.570 104 L N 1.488 122.753 121.223 0.070 0.000 2.376 104 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 104 L C -1.628 175.284 176.870 0.070 0.000 0.987 104 L CA -0.679 54.206 54.840 0.076 0.000 0.828 104 L CB 1.770 43.948 42.059 0.198 0.000 1.249 104 L HN 0.185 nan 8.230 nan 0.000 0.409 105 L N 5.177 126.381 121.223 -0.032 0.000 2.401 105 L HA 0.642 4.982 4.340 -0.000 0.000 0.266 105 L C -0.797 176.024 176.870 -0.081 0.000 0.991 105 L CA -0.659 54.109 54.840 -0.120 0.000 0.818 105 L CB 2.134 44.100 42.059 -0.156 0.000 1.321 105 L HN 0.730 nan 8.230 nan 0.000 0.413 106 N N 2.339 120.879 118.700 -0.267 0.000 2.329 106 N HA 0.536 5.276 4.740 -0.000 0.000 0.282 106 N C -1.927 173.453 175.510 -0.216 0.000 1.198 106 N CA -0.547 52.417 53.050 -0.144 0.000 0.790 106 N CB 3.174 41.576 38.487 -0.141 0.000 1.579 106 N HN 0.636 nan 8.380 nan 0.000 0.475 107 I N 1.626 122.066 120.570 -0.217 0.000 2.412 107 I HA 0.330 4.500 4.170 -0.000 0.000 0.296 107 I C -1.048 175.071 176.117 0.004 0.000 0.987 107 I CA -0.642 60.467 61.300 -0.318 0.000 1.180 107 I CB 1.170 38.692 38.000 -0.796 0.000 1.340 107 I HN 0.583 nan 8.210 nan 0.000 0.455 108 H N 8.152 127.200 119.070 -0.037 0.000 2.840 108 H HA 0.351 4.907 4.556 -0.000 0.000 0.340 108 H C -2.250 173.057 175.328 -0.036 0.000 1.004 108 H CA -1.799 54.246 56.048 -0.005 0.000 1.288 108 H CB 2.727 32.506 29.762 0.029 0.000 1.607 108 H HN 0.391 nan 8.280 nan 0.000 0.522 109 P HA -0.158 nan 4.420 nan 0.000 0.224 109 P C -0.054 177.083 177.300 -0.273 0.000 1.138 109 P CA 0.755 63.592 63.100 -0.439 0.000 0.780 109 P CB 0.148 31.608 31.700 -0.399 0.000 0.755 110 S N -1.364 114.239 115.700 -0.163 0.000 2.568 110 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 110 S C -0.251 174.375 174.600 0.043 0.000 1.089 110 S CA -1.103 57.099 58.200 0.003 0.000 0.945 110 S CB 1.264 64.520 63.200 0.094 0.000 1.077 110 S HN -0.146 nan 8.310 nan 0.000 0.485 111 L N 1.632 122.861 121.223 0.010 0.000 2.426 111 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 111 L C -0.349 176.527 176.870 0.009 0.000 1.169 111 L CA -0.149 54.695 54.840 0.006 0.000 0.836 111 L CB -0.000 42.056 42.059 -0.004 0.000 1.112 111 L HN 0.530 nan 8.230 nan 0.000 0.465 112 L N 4.116 125.337 121.223 -0.004 0.000 2.346 112 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 112 L C -1.412 175.444 176.870 -0.023 0.000 1.006 112 L CA -1.468 53.355 54.840 -0.028 0.000 0.817 112 L CB 1.781 43.794 42.059 -0.077 0.000 1.272 112 L HN 0.465 nan 8.230 nan 0.000 0.421 113 P HA 0.019 nan 4.420 nan 0.000 0.233 113 P C 0.079 177.365 177.300 -0.023 0.000 1.167 113 P CA 0.909 63.990 63.100 -0.032 0.000 0.770 113 P CB 0.381 32.065 31.700 -0.027 0.000 0.837 133 G N -0.303 108.456 108.800 -0.067 0.000 2.519 133 G HA2 0.647 4.607 3.960 -0.000 0.000 0.292 133 G HA3 0.647 4.607 3.960 -0.000 0.000 0.292 133 G C -0.285 174.576 174.900 -0.065 0.000 1.507 133 G CA 0.412 45.475 45.100 -0.062 0.000 0.806 133 G HN 1.532 nan 8.290 nan 0.000 0.523 134 T N -1.051 113.464 114.554 -0.065 0.000 2.934 134 T HA 0.795 5.145 4.350 -0.000 0.000 0.283 134 T C 0.078 174.758 174.700 -0.034 0.000 1.005 134 T CA -0.655 61.403 62.100 -0.070 0.000 1.041 134 T CB 1.709 70.522 68.868 -0.093 0.000 1.042 134 T HN 0.760 nan 8.240 nan 0.000 0.505 135 S N 0.563 116.249 115.700 -0.024 0.000 2.538 135 S HA 0.634 5.104 4.470 -0.000 0.000 0.288 135 S C -0.867 173.740 174.600 0.012 0.000 1.108 135 S CA -0.839 57.372 58.200 0.017 0.000 0.971 135 S CB 1.754 64.980 63.200 0.043 0.000 1.041 135 S HN 0.676 nan 8.310 nan 0.000 0.483 136 V N 5.136 125.053 119.914 0.005 0.000 2.409 136 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 136 V C -0.621 175.518 176.094 0.074 0.000 1.020 136 V CA -0.520 61.746 62.300 -0.058 0.000 0.848 136 V CB 1.170 32.905 31.823 -0.147 0.000 0.990 136 V HN 1.038 nan 8.190 nan 0.000 0.430 137 H N 3.007 122.042 119.070 -0.057 0.000 2.895 137 H HA 0.546 5.102 4.556 -0.000 0.000 0.373 137 H C -1.143 174.200 175.328 0.026 0.000 1.174 137 H CA -1.177 54.880 56.048 0.015 0.000 1.144 137 H CB 1.136 30.942 29.762 0.073 0.000 1.793 137 H HN 0.325 nan 8.280 nan 0.000 0.551 138 F N 0.667 120.650 119.950 0.055 0.000 2.490 138 F HA 0.219 4.745 4.527 -0.000 0.000 0.336 138 F C 0.772 176.571 175.800 -0.003 0.000 1.178 138 F CA -0.001 57.988 58.000 -0.017 0.000 1.301 138 F CB 0.725 39.757 39.000 0.054 0.000 1.175 138 F HN 0.233 nan 8.300 nan 0.000 0.593 139 V N 1.573 121.612 119.914 0.208 0.000 2.417 139 V HA 0.604 4.723 4.120 -0.000 0.000 0.291 139 V C -0.056 176.158 176.094 0.200 0.000 1.024 139 V CA -0.389 62.028 62.300 0.194 0.000 0.861 139 V CB 1.410 33.309 31.823 0.127 0.000 0.985 139 V HN 0.968 nan 8.190 nan 0.000 0.436 140 T N -0.138 114.526 114.554 0.184 0.000 2.647 140 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 140 T C -1.123 173.642 174.700 0.108 0.000 1.126 140 T CA -0.794 61.385 62.100 0.130 0.000 1.040 140 T CB 1.819 70.747 68.868 0.100 0.000 1.472 140 T HN 0.626 nan 8.240 nan 0.000 0.500 141 D N 1.117 121.566 120.400 0.081 0.000 2.524 141 D HA 0.427 5.067 4.640 -0.000 0.000 0.222 141 D C -0.639 175.694 176.300 0.054 0.000 1.142 141 D CA -0.283 53.755 54.000 0.063 0.000 0.973 141 D CB 0.423 41.255 40.800 0.053 0.000 1.025 141 D HN 0.389 nan 8.370 nan 0.000 0.519 142 E N 1.369 121.601 120.200 0.054 0.000 2.388 142 E HA 0.127 4.477 4.350 -0.000 0.000 0.289 142 E C 0.944 177.564 176.600 0.034 0.000 0.944 142 E CA -0.619 55.808 56.400 0.044 0.000 0.792 142 E CB 2.064 31.795 29.700 0.053 0.000 1.239 142 E HN 0.189 nan 8.360 nan 0.000 0.412 143 L N 2.097 123.333 121.223 0.022 0.000 2.021 143 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 143 L C 1.917 178.787 176.870 -0.001 0.000 1.074 143 L CA 2.336 57.181 54.840 0.009 0.000 0.760 143 L CB -0.254 41.809 42.059 0.006 0.000 0.889 143 L HN 0.624 nan 8.230 nan 0.000 0.433 144 D N -1.276 119.124 120.400 -0.000 0.000 2.133 144 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 144 D C 1.686 177.963 176.300 -0.038 0.000 0.997 144 D CA 1.603 55.592 54.000 -0.017 0.000 0.840 144 D CB -0.162 40.634 40.800 -0.006 0.000 0.947 144 D HN 0.518 nan 8.370 nan 0.000 0.452 145 G N -0.038 108.761 108.800 -0.003 0.000 2.480 145 G HA2 0.136 4.096 3.960 -0.000 0.000 0.193 145 G HA3 0.136 4.096 3.960 -0.000 0.000 0.193 145 G C 0.584 175.559 174.900 0.125 0.000 1.004 145 G CA 0.206 45.309 45.100 0.006 0.000 0.696 145 G HN 1.159 nan 8.290 nan 0.000 0.478 146 G N -0.680 108.192 108.800 0.121 0.000 2.375 146 G HA2 0.456 4.416 3.960 -0.000 0.000 0.663 146 G HA3 0.456 4.416 3.960 -0.000 0.000 0.663 146 G C -3.130 171.905 174.900 0.224 0.000 1.391 146 G CA -0.059 45.170 45.100 0.216 0.000 0.949 146 G HN 0.616 nan 8.290 nan 0.000 0.646 147 P HA 0.308 nan 4.420 nan 0.000 0.260 147 P C 0.360 177.839 177.300 0.298 0.000 1.185 147 P CA -0.184 63.063 63.100 0.246 0.000 0.763 147 P CB 0.743 32.607 31.700 0.273 0.000 0.776 148 V N 5.266 125.294 119.914 0.189 0.000 2.546 148 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 148 V C 1.517 177.713 176.094 0.170 0.000 1.050 148 V CA 0.208 62.609 62.300 0.170 0.000 0.981 148 V CB 0.994 32.870 31.823 0.088 0.000 0.990 148 V HN 0.491 nan 8.190 nan 0.000 0.474 149 I N 3.057 123.724 120.570 0.160 0.000 3.718 149 I HA 0.318 4.488 4.170 -0.000 0.000 0.297 149 I C -0.245 175.999 176.117 0.212 0.000 1.220 149 I CA 0.618 62.021 61.300 0.171 0.000 1.381 149 I CB 0.658 38.715 38.000 0.094 0.000 1.238 149 I HN 0.393 nan 8.210 nan 0.000 0.448 150 L N 0.886 122.214 121.223 0.176 0.000 2.565 150 L HA 0.458 4.797 4.340 -0.000 0.000 0.261 150 L C -1.415 175.526 176.870 0.118 0.000 0.932 150 L CA -0.151 54.811 54.840 0.204 0.000 0.878 150 L CB 1.969 44.160 42.059 0.220 0.000 1.333 150 L HN 0.033 nan 8.230 nan 0.000 0.409 151 Q N 2.165 122.031 119.800 0.110 0.000 2.351 151 Q HA 0.955 5.295 4.340 -0.000 0.000 0.273 151 Q C -1.305 174.726 176.000 0.052 0.000 1.077 151 Q CA -0.990 54.848 55.803 0.058 0.000 0.843 151 Q CB 2.607 31.371 28.738 0.043 0.000 1.367 151 Q HN 0.798 nan 8.270 nan 0.000 0.449 152 A N 1.970 124.801 122.820 0.019 0.000 2.442 152 A HA 0.470 4.790 4.320 -0.000 0.000 0.284 152 A C -1.252 176.323 177.584 -0.015 0.000 1.058 152 A CA -0.725 51.317 52.037 0.009 0.000 0.738 152 A CB 1.034 20.032 19.000 -0.002 0.000 1.242 152 A HN 0.565 nan 8.150 nan 0.000 0.421 153 K N 0.756 121.146 120.400 -0.016 0.000 2.095 153 K HA 0.680 4.999 4.320 -0.000 0.000 0.252 153 K C -1.020 175.551 176.600 -0.050 0.000 0.977 153 K CA -0.743 55.523 56.287 -0.035 0.000 0.900 153 K CB 2.331 34.813 32.500 -0.030 0.000 1.060 153 K HN 0.329 nan 8.250 nan 0.000 0.449 154 V N 4.234 124.101 119.914 -0.079 0.000 2.376 154 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 154 V C -2.223 173.771 176.094 -0.167 0.000 1.015 154 V CA -2.006 60.229 62.300 -0.108 0.000 0.834 154 V CB 1.693 33.448 31.823 -0.114 0.000 1.001 154 V HN 0.699 nan 8.190 nan 0.000 0.428 155 P HA 0.216 nan 4.420 nan 0.000 0.271 155 P C -0.740 176.154 177.300 -0.676 0.000 1.226 155 P CA 0.181 63.117 63.100 -0.273 0.000 0.765 155 P CB 1.424 33.075 31.700 -0.082 0.000 0.835 156 V N 4.836 124.429 119.914 -0.534 0.000 2.667 156 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 156 V C -0.011 175.803 176.094 -0.467 0.000 1.048 156 V CA -0.370 61.543 62.300 -0.644 0.000 0.928 156 V CB 1.197 32.842 31.823 -0.296 0.000 1.004 156 V HN 0.353 nan 8.190 nan 0.000 0.444 157 F N 1.230 121.173 119.950 -0.012 0.000 2.598 157 F HA 0.833 5.360 4.527 -0.000 0.000 0.327 157 F C 0.512 176.306 175.800 -0.010 0.000 1.057 157 F CA -1.385 56.609 58.000 -0.010 0.000 0.957 157 F CB 1.160 40.154 39.000 -0.009 0.000 1.278 157 F HN 0.524 nan 8.300 nan 0.000 0.484 158 A N 0.263 123.182 122.820 0.165 0.000 2.388 158 A HA 0.559 4.879 4.320 -0.000 0.000 0.257 158 A C 1.011 178.650 177.584 0.093 0.000 1.095 158 A CA 0.507 52.596 52.037 0.087 0.000 0.791 158 A CB -0.344 18.691 19.000 0.058 0.000 1.029 158 A HN 1.688 nan 8.150 nan 0.000 0.489 159 G N 1.549 110.385 108.800 0.060 0.000 2.284 159 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 159 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 159 G C -0.149 174.784 174.900 0.055 0.000 1.009 159 G CA 0.138 45.271 45.100 0.055 0.000 0.625 159 G HN 0.762 nan 8.290 nan 0.000 0.501 160 D N 1.727 122.168 120.400 0.068 0.000 2.358 160 D HA 0.484 5.124 4.640 -0.000 0.000 0.258 160 D C 0.484 176.784 176.300 0.001 0.000 1.223 160 D CA 0.722 54.741 54.000 0.032 0.000 0.886 160 D CB 1.511 42.298 40.800 -0.021 0.000 1.120 160 D HN 0.262 nan 8.370 nan 0.000 0.482 161 S N 1.606 117.305 115.700 -0.001 0.000 2.584 161 S HA -0.005 4.465 4.470 -0.000 0.000 0.273 161 S C 1.377 175.962 174.600 -0.025 0.000 1.311 161 S CA -0.656 57.538 58.200 -0.010 0.000 1.034 161 S CB 1.099 64.296 63.200 -0.006 0.000 0.939 161 S HN 0.481 nan 8.310 nan 0.000 0.513 162 E N 3.290 123.473 120.200 -0.027 0.000 2.257 162 E HA -0.338 4.012 4.350 -0.000 0.000 0.229 162 E C 1.003 177.579 176.600 -0.040 0.000 1.089 162 E CA 2.934 59.313 56.400 -0.034 0.000 0.947 162 E CB -0.837 28.847 29.700 -0.027 0.000 0.808 162 E HN 0.938 nan 8.360 nan 0.000 0.471 163 D N -0.330 120.051 120.400 -0.032 0.000 2.117 163 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 163 D C 1.758 178.035 176.300 -0.037 0.000 0.982 163 D CA 1.274 55.254 54.000 -0.033 0.000 0.828 163 D CB -0.528 40.256 40.800 -0.025 0.000 0.967 163 D HN 0.222 nan 8.370 nan 0.000 0.464 164 D N -0.323 120.059 120.400 -0.031 0.000 2.310 164 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 164 D C 1.775 178.040 176.300 -0.058 0.000 0.965 164 D CA 0.467 54.448 54.000 -0.033 0.000 0.879 164 D CB -0.014 40.779 40.800 -0.012 0.000 0.921 164 D HN 0.300 nan 8.370 nan 0.000 0.510 165 I N -0.246 120.282 120.570 -0.070 0.000 2.133 165 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 165 I C 2.270 178.333 176.117 -0.089 0.000 1.074 165 I CA 1.187 62.429 61.300 -0.097 0.000 1.342 165 I CB -0.718 37.226 38.000 -0.093 0.000 1.053 165 I HN -0.009 nan 8.210 nan 0.000 0.404 166 T N 1.072 115.582 114.554 -0.074 0.000 2.653 166 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 166 T C 2.012 176.662 174.700 -0.083 0.000 1.035 166 T CA 1.841 63.897 62.100 -0.074 0.000 1.154 166 T CB -0.484 68.350 68.868 -0.057 0.000 0.862 166 T HN 0.515 nan 8.240 nan 0.000 0.441 167 A N 1.103 123.880 122.820 -0.071 0.000 1.933 167 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 167 A C 2.307 179.835 177.584 -0.093 0.000 1.175 167 A CA 1.657 53.650 52.037 -0.073 0.000 0.628 167 A CB -0.558 18.413 19.000 -0.048 0.000 0.814 167 A HN 0.403 nan 8.150 nan 0.000 0.444 168 R N -0.448 120.000 120.500 -0.088 0.000 2.148 168 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 168 R C 1.769 178.000 176.300 -0.115 0.000 1.103 168 R CA 1.418 57.463 56.100 -0.092 0.000 0.983 168 R CB -0.190 30.053 30.300 -0.096 0.000 0.874 168 R HN 0.407 nan 8.270 nan 0.000 0.451 169 V N 0.214 120.053 119.914 -0.125 0.000 2.346 169 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 169 V C 2.294 178.274 176.094 -0.190 0.000 1.037 169 V CA 1.137 63.355 62.300 -0.136 0.000 1.029 169 V CB -0.572 31.176 31.823 -0.124 0.000 0.663 169 V HN 0.272 nan 8.190 nan 0.000 0.454 170 Q N 0.725 120.391 119.800 -0.223 0.000 2.065 170 Q HA -0.286 4.054 4.340 -0.000 0.000 0.213 170 Q C 2.403 177.922 176.000 -0.802 0.000 1.012 170 Q CA 2.902 58.474 55.803 -0.386 0.000 0.876 170 Q CB -1.049 27.529 28.738 -0.267 0.000 0.954 170 Q HN 0.698 nan 8.270 nan 0.000 0.413 171 T N 0.844 115.108 114.554 -0.482 0.000 2.720 171 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 171 T C 1.818 176.390 174.700 -0.213 0.000 1.037 171 T CA 1.682 63.577 62.100 -0.342 0.000 1.144 171 T CB -0.177 68.604 68.868 -0.145 0.000 0.864 171 T HN 0.186 nan 8.240 nan 0.000 0.444 172 Q N 1.010 120.707 119.800 -0.172 0.000 2.123 172 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 172 Q C 2.146 178.116 176.000 -0.051 0.000 0.966 172 Q CA 1.400 57.152 55.803 -0.084 0.000 0.845 172 Q CB -0.209 28.483 28.738 -0.076 0.000 0.907 172 Q HN 0.620 nan 8.270 nan 0.000 0.439 173 E N -0.718 119.432 120.200 -0.083 0.000 2.049 173 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 173 E C 1.818 178.535 176.600 0.195 0.000 1.007 173 E CA 1.432 57.852 56.400 0.034 0.000 0.809 173 E CB -0.321 29.420 29.700 0.068 0.000 0.749 173 E HN 0.528 nan 8.360 nan 0.000 0.450 174 H N -0.150 118.936 119.070 0.027 0.000 2.492 174 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 174 H C 1.705 177.036 175.328 0.004 0.000 1.095 174 H CA 1.133 57.197 56.048 0.027 0.000 1.281 174 H CB -0.448 29.322 29.762 0.013 0.000 1.374 174 H HN 0.253 nan 8.280 nan 0.000 0.545 175 A N 0.603 123.490 122.820 0.112 0.000 1.871 175 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 175 A C 2.419 179.998 177.584 -0.007 0.000 1.207 175 A CA 0.836 52.894 52.037 0.036 0.000 0.620 175 A CB -0.404 18.607 19.000 0.018 0.000 0.860 175 A HN 0.354 nan 8.150 nan 0.000 0.450 176 I N -3.869 116.701 120.570 0.001 0.000 2.193 176 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 176 I C 2.460 178.557 176.117 -0.033 0.000 1.084 176 I CA 1.432 62.704 61.300 -0.047 0.000 1.365 176 I CB -0.847 37.139 38.000 -0.024 0.000 1.064 176 I HN 0.228 nan 8.210 nan 0.000 0.410 177 Y N 2.569 122.817 120.300 -0.087 0.000 2.081 177 Y HA -0.095 4.455 4.550 -0.000 0.000 0.280 177 Y C -0.144 175.674 175.900 -0.136 0.000 1.163 177 Y CA 1.211 59.255 58.100 -0.094 0.000 1.135 177 Y CB -2.095 36.340 38.460 -0.041 0.000 0.970 177 Y HN 0.126 nan 8.280 nan 0.000 0.498 178 P HA -0.240 nan 4.420 nan 0.000 0.218 178 P C 1.969 179.151 177.300 -0.197 0.000 1.152 178 P CA 1.993 65.024 63.100 -0.116 0.000 0.857 178 P CB -0.267 31.381 31.700 -0.087 0.000 0.787 179 L N -1.173 119.873 121.223 -0.295 0.000 2.072 179 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 179 L C 2.047 178.399 176.870 -0.863 0.000 1.079 179 L CA 1.688 56.156 54.840 -0.621 0.000 0.752 179 L CB -1.025 40.632 42.059 -0.671 0.000 0.906 179 L HN -0.197 nan 8.230 nan 0.000 0.436 180 V N -0.039 119.574 119.914 -0.502 0.000 2.358 180 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 180 V C 2.526 178.629 176.094 0.015 0.000 1.047 180 V CA 2.229 64.420 62.300 -0.181 0.000 1.035 180 V CB -0.580 31.242 31.823 -0.001 0.000 0.658 180 V HN 0.416 nan 8.190 nan 0.000 0.452 181 I N 0.089 120.639 120.570 -0.033 0.000 2.179 181 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 181 I C 2.783 178.941 176.117 0.068 0.000 1.088 181 I CA 1.807 63.116 61.300 0.015 0.000 1.357 181 I CB -0.448 37.488 38.000 -0.107 0.000 1.051 181 I HN 0.332 nan 8.210 nan 0.000 0.409 182 S N 0.110 115.780 115.700 -0.050 0.000 2.374 182 S HA -0.228 4.241 4.470 -0.000 0.000 0.227 182 S C 1.878 176.541 174.600 0.106 0.000 1.037 182 S CA 1.482 59.667 58.200 -0.025 0.000 1.024 182 S CB -0.324 62.797 63.200 -0.130 0.000 0.861 182 S HN 0.426 nan 8.310 nan 0.000 0.456 183 W N 0.670 121.994 121.300 0.040 0.000 2.388 183 W HA 0.031 4.691 4.660 -0.000 0.000 0.294 183 W C 2.126 178.685 176.519 0.066 0.000 1.212 183 W CA 0.069 57.433 57.345 0.031 0.000 1.271 183 W CB -1.575 27.891 29.460 0.012 0.000 1.126 183 W HN 0.414 nan 8.180 nan 0.000 0.535 184 F N 1.157 121.231 119.950 0.207 0.000 2.075 184 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 184 F C 2.385 178.248 175.800 0.105 0.000 1.113 184 F CA 2.432 60.517 58.000 0.141 0.000 1.218 184 F CB -0.914 38.134 39.000 0.081 0.000 0.984 184 F HN -0.169 nan 8.300 nan 0.000 0.472 185 A N -0.442 122.431 122.820 0.089 0.000 1.978 185 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 185 A C 1.537 179.091 177.584 -0.051 0.000 1.170 185 A CA 2.093 54.129 52.037 -0.002 0.000 0.636 185 A CB -1.009 18.028 19.000 0.061 0.000 0.810 185 A HN 0.485 nan 8.150 nan 0.000 0.448 186 D N -1.431 118.966 120.400 -0.006 0.000 2.328 186 D HA 0.359 4.999 4.640 -0.000 0.000 0.221 186 D C 1.117 177.391 176.300 -0.044 0.000 1.072 186 D CA 0.977 54.975 54.000 -0.003 0.000 0.850 186 D CB 0.045 40.878 40.800 0.055 0.000 0.922 186 D HN 0.528 nan 8.370 nan 0.000 0.516 187 G N 0.972 109.696 108.800 -0.127 0.000 2.198 187 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.257 187 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.257 187 G C 1.129 175.982 174.900 -0.077 0.000 1.042 187 G CA 0.246 45.246 45.100 -0.166 0.000 0.791 187 G HN 0.333 nan 8.290 nan 0.000 0.502 188 R N -1.558 118.926 120.500 -0.027 0.000 2.123 188 R HA 0.288 4.627 4.340 -0.000 0.000 0.209 188 R C 1.207 177.535 176.300 0.048 0.000 1.078 188 R CA 0.029 56.125 56.100 -0.006 0.000 1.028 188 R CB 0.090 30.358 30.300 -0.053 0.000 0.939 188 R HN 0.349 nan 8.270 nan 0.000 0.463 189 L N 2.184 123.476 121.223 0.116 0.000 2.410 189 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 189 L C -0.480 176.635 176.870 0.408 0.000 1.144 189 L CA 0.979 55.992 54.840 0.288 0.000 0.863 189 L CB 0.305 42.623 42.059 0.433 0.000 1.140 189 L HN -0.019 nan 8.230 nan 0.000 0.463 190 K N 4.716 125.368 120.400 0.419 0.000 2.399 190 K HA 0.607 4.927 4.320 -0.000 0.000 0.260 190 K C -1.416 175.290 176.600 0.176 0.000 1.049 190 K CA -0.993 55.493 56.287 0.332 0.000 0.890 190 K CB 2.325 34.913 32.500 0.146 0.000 1.430 190 K HN 0.539 nan 8.250 nan 0.000 0.459 191 M N 2.452 121.958 119.600 -0.157 0.000 2.238 191 M HA 0.300 4.780 4.480 -0.000 0.000 0.278 191 M C -2.008 174.127 176.300 -0.275 0.000 1.040 191 M CA -0.358 54.664 55.300 -0.462 0.000 0.969 191 M CB 1.527 33.411 32.600 -1.193 0.000 1.694 191 M HN 0.771 nan 8.290 nan 0.000 0.472 192 H N 2.140 121.170 119.070 -0.067 0.000 3.064 192 H HA 0.357 4.913 4.556 -0.000 0.000 0.352 192 H C -0.969 174.403 175.328 0.074 0.000 1.260 192 H CA -0.589 55.405 56.048 -0.090 0.000 1.160 192 H CB 1.046 30.670 29.762 -0.230 0.000 1.879 192 H HN 0.833 nan 8.280 nan 0.000 0.544 193 E N 0.648 120.961 120.200 0.188 0.000 2.637 193 E HA -0.307 4.042 4.350 -0.000 0.000 0.265 193 E C -0.303 176.386 176.600 0.147 0.000 1.073 193 E CA 0.757 57.262 56.400 0.176 0.000 0.778 193 E CB -1.260 28.599 29.700 0.266 0.000 1.362 193 E HN 0.846 nan 8.360 nan 0.000 0.413 194 N N -1.379 117.377 118.700 0.093 0.000 2.727 194 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 194 N C -1.249 174.316 175.510 0.091 0.000 1.048 194 N CA 1.282 54.373 53.050 0.069 0.000 0.714 194 N CB -0.600 37.926 38.487 0.065 0.000 0.959 194 N HN 0.593 nan 8.380 nan 0.000 0.544 195 A N -0.415 122.484 122.820 0.131 0.000 2.398 195 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 195 A C -0.132 177.560 177.584 0.180 0.000 1.041 195 A CA -0.116 52.003 52.037 0.136 0.000 0.711 195 A CB 1.469 20.610 19.000 0.235 0.000 1.240 195 A HN 0.786 nan 8.150 nan 0.000 0.420 196 A N 1.762 124.660 122.820 0.129 0.000 2.354 196 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 196 A C -0.952 176.761 177.584 0.216 0.000 1.174 196 A CA -0.047 52.161 52.037 0.284 0.000 0.828 196 A CB -0.232 19.042 19.000 0.456 0.000 1.099 196 A HN 0.723 nan 8.150 nan 0.000 0.516 197 W N 1.565 122.841 121.300 -0.040 0.000 2.570 197 W HA 0.619 5.279 4.660 -0.000 0.000 0.337 197 W C -0.551 175.980 176.519 0.020 0.000 1.067 197 W CA -0.607 56.711 57.345 -0.045 0.000 1.229 197 W CB 1.699 31.067 29.460 -0.153 0.000 1.355 197 W HN 0.457 nan 8.180 nan 0.000 0.555 198 L N 3.849 125.180 121.223 0.180 0.000 2.409 198 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 198 L C -0.025 176.876 176.870 0.052 0.000 0.980 198 L CA -0.616 54.250 54.840 0.044 0.000 0.826 198 L CB 1.227 43.217 42.059 -0.115 0.000 1.268 198 L HN 0.617 nan 8.230 nan 0.000 0.407 199 D N 4.477 124.894 120.400 0.029 0.000 2.772 199 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 199 D C 1.074 177.437 176.300 0.105 0.000 1.143 199 D CA 1.353 55.375 54.000 0.035 0.000 0.700 199 D CB -0.701 40.095 40.800 -0.007 0.000 1.076 199 D HN 1.265 nan 8.370 nan 0.000 0.430 200 G N -0.652 108.257 108.800 0.181 0.000 2.184 200 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 200 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 200 G C 0.160 175.335 174.900 0.460 0.000 0.975 200 G CA 0.544 45.799 45.100 0.258 0.000 0.642 200 G HN 0.379 nan 8.290 nan 0.000 0.536 201 Q N -0.165 119.840 119.800 0.342 0.000 2.330 201 Q HA 0.419 4.759 4.340 -0.000 0.000 0.269 201 Q C 0.363 176.291 176.000 -0.119 0.000 1.022 201 Q CA -0.917 55.005 55.803 0.198 0.000 0.796 201 Q CB 1.563 30.346 28.738 0.074 0.000 1.271 201 Q HN 0.483 nan 8.270 nan 0.000 0.450 202 R N 2.190 122.241 120.500 -0.749 0.000 2.526 202 R HA -0.098 4.242 4.340 -0.000 0.000 0.319 202 R C -0.208 175.767 176.300 -0.541 0.000 0.888 202 R CA 0.087 55.413 56.100 -1.289 0.000 1.127 202 R CB 0.029 29.566 30.300 -1.272 0.000 0.888 202 R HN 0.452 nan 8.270 nan 0.000 0.410 203 L N 7.771 128.761 121.223 -0.388 0.000 2.453 203 L HA 0.409 4.749 4.340 -0.000 0.000 0.261 203 L C -1.835 174.944 176.870 -0.151 0.000 1.179 203 L CA -1.312 53.440 54.840 -0.148 0.000 0.813 203 L CB 0.826 42.874 42.059 -0.019 0.000 1.110 203 L HN 0.624 nan 8.230 nan 0.000 0.466 204 P HA 0.343 nan 4.420 nan 0.000 0.283 204 P C -2.456 174.833 177.300 -0.019 0.000 1.278 204 P CA -1.656 61.407 63.100 -0.063 0.000 0.834 204 P CB 0.627 32.291 31.700 -0.059 0.000 1.150 205 P HA -0.198 nan 4.420 nan 0.000 0.221 205 P C 1.051 178.361 177.300 0.017 0.000 1.151 205 P CA 1.794 64.895 63.100 0.002 0.000 0.843 205 P CB 0.088 31.784 31.700 -0.007 0.000 0.778 206 Q N -1.863 117.948 119.800 0.019 0.000 2.157 206 Q HA 0.378 4.718 4.340 -0.000 0.000 0.229 206 Q C 0.730 176.767 176.000 0.062 0.000 0.827 206 Q CA 0.266 56.087 55.803 0.030 0.000 1.055 206 Q CB 0.141 28.887 28.738 0.012 0.000 1.157 206 Q HN 0.137 nan 8.270 nan 0.000 0.482 207 G N 0.296 109.143 108.800 0.078 0.000 2.598 207 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.244 207 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.244 207 G C -0.818 174.169 174.900 0.144 0.000 1.302 207 G CA -0.300 44.879 45.100 0.133 0.000 0.903 207 G HN 0.254 nan 8.290 nan 0.000 0.575 208 Y N 2.068 122.398 120.300 0.051 0.000 2.620 208 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 208 Y C 1.105 177.042 175.900 0.061 0.000 1.186 208 Y CA 0.897 59.023 58.100 0.042 0.000 1.467 208 Y CB 0.192 38.706 38.460 0.091 0.000 1.262 208 Y HN 1.078 nan 8.280 nan 0.000 0.550 209 A N 0.000 122.727 122.820 -0.155 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 209 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486