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 2h1s_1_B DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.792 176.870 -0.130 0.000 1.165 6 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 6 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 9 V N 4.295 124.310 119.914 0.168 0.000 2.588 9 V HA 0.527 4.646 4.120 -0.001 0.000 0.304 9 V C -0.958 175.258 176.094 0.203 0.000 1.042 9 V CA -0.802 61.593 62.300 0.157 0.000 0.877 9 V CB 1.474 33.353 31.823 0.093 0.000 0.996 9 V HN 0.648 nan 8.190 nan 0.000 0.425 10 F N 5.175 125.161 119.950 0.060 0.000 2.444 10 F HA 0.737 5.264 4.527 -0.001 0.000 0.342 10 F C -0.334 175.504 175.800 0.063 0.000 1.121 10 F CA -0.557 57.479 58.000 0.060 0.000 0.997 10 F CB 1.657 40.685 39.000 0.047 0.000 1.130 10 F HN 0.259 nan 8.300 nan 0.000 0.454 11 V N 5.209 124.736 119.914 -0.646 0.000 2.398 11 V HA 0.185 4.304 4.120 -0.001 0.000 0.286 11 V C 0.770 176.468 176.094 -0.660 0.000 1.026 11 V CA -0.064 61.971 62.300 -0.441 0.000 0.868 11 V CB 1.385 33.072 31.823 -0.226 0.000 0.982 11 V HN 0.892 nan 8.190 nan 0.000 0.443 12 T N 1.907 116.305 114.554 -0.259 0.000 3.148 12 T HA 0.263 4.613 4.350 -0.001 0.000 0.253 12 T C 0.684 175.452 174.700 0.114 0.000 1.134 12 T CA 0.403 62.470 62.100 -0.054 0.000 1.051 12 T CB 0.200 69.121 68.868 0.090 0.000 0.959 12 T HN 0.546 nan 8.240 nan 0.000 0.525 13 R N -0.413 120.137 120.500 0.084 0.000 2.747 13 R HA 0.451 4.790 4.340 -0.001 0.000 0.272 13 R C -1.361 174.966 176.300 0.045 0.000 1.032 13 R CA -1.061 55.144 56.100 0.174 0.000 0.896 13 R CB 1.604 32.000 30.300 0.160 0.000 1.253 13 R HN 0.079 nan 8.270 nan 0.000 0.461 14 R N 2.262 122.776 120.500 0.023 0.000 2.404 14 R HA 0.187 4.526 4.340 -0.001 0.000 0.315 14 R C 0.059 176.356 176.300 -0.006 0.000 1.032 14 R CA 0.077 56.167 56.100 -0.016 0.000 0.992 14 R CB -0.093 30.187 30.300 -0.033 0.000 0.959 14 R HN 0.444 nan 8.270 nan 0.000 0.428 15 I N 1.652 122.214 120.570 -0.013 0.000 2.947 15 I HA 0.636 4.805 4.170 -0.001 0.000 0.314 15 I C -2.265 173.847 176.117 -0.008 0.000 1.028 15 I CA -3.460 57.835 61.300 -0.010 0.000 1.077 15 I CB 1.471 39.464 38.000 -0.012 0.000 1.274 15 I HN 0.441 nan 8.210 nan 0.000 0.485 16 P HA -0.015 nan 4.420 nan 0.000 0.264 16 P C 0.404 177.704 177.300 0.000 0.000 1.179 16 P CA 0.333 63.435 63.100 0.003 0.000 0.763 16 P CB 0.746 32.450 31.700 0.006 0.000 0.806 17 A N 3.935 126.757 122.820 0.002 0.000 1.896 17 A HA -0.301 4.018 4.320 -0.001 0.000 0.220 17 A C 1.970 179.552 177.584 -0.003 0.000 1.206 17 A CA 1.899 53.935 52.037 -0.002 0.000 0.647 17 A CB -1.256 17.743 19.000 -0.001 0.000 0.828 17 A HN 0.645 nan 8.150 nan 0.000 0.455 18 E N -1.143 119.057 120.200 -0.001 0.000 2.097 18 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 18 E C 2.193 178.791 176.600 -0.003 0.000 1.000 18 E CA 0.993 57.392 56.400 -0.002 0.000 0.804 18 E CB -0.446 29.254 29.700 -0.000 0.000 0.740 18 E HN 0.652 nan 8.360 nan 0.000 0.454 19 G N 1.871 110.669 108.800 -0.003 0.000 2.421 19 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 19 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 19 G C 1.570 176.466 174.900 -0.006 0.000 1.171 19 G CA 1.030 46.127 45.100 -0.004 0.000 0.775 19 G HN 0.245 nan 8.290 nan 0.000 0.543 20 R N 0.028 120.523 120.500 -0.009 0.000 2.115 20 R HA 0.099 4.438 4.340 -0.001 0.000 0.226 20 R C 2.328 178.623 176.300 -0.009 0.000 1.100 20 R CA 0.974 57.067 56.100 -0.012 0.000 0.980 20 R CB -0.835 29.455 30.300 -0.017 0.000 0.875 20 R HN 0.234 nan 8.270 nan 0.000 0.445 21 V N 1.979 121.888 119.914 -0.007 0.000 2.343 21 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 21 V C 2.680 178.771 176.094 -0.004 0.000 1.051 21 V CA 2.031 64.328 62.300 -0.006 0.000 1.036 21 V CB -0.668 31.152 31.823 -0.005 0.000 0.654 21 V HN 0.511 nan 8.190 nan 0.000 0.451 22 A N -0.499 122.319 122.820 -0.003 0.000 1.902 22 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 22 A C 2.207 179.791 177.584 -0.000 0.000 1.181 22 A CA 1.650 53.686 52.037 -0.001 0.000 0.623 22 A CB -0.453 18.547 19.000 -0.001 0.000 0.818 22 A HN 0.499 nan 8.150 nan 0.000 0.443 23 L N -1.038 120.184 121.223 -0.001 0.000 2.109 23 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 23 L C 2.920 179.790 176.870 0.000 0.000 1.086 23 L CA 0.901 55.741 54.840 0.001 0.000 0.760 23 L CB -0.418 41.640 42.059 -0.002 0.000 0.910 23 L HN 0.434 nan 8.230 nan 0.000 0.437 24 A N -0.129 122.689 122.820 -0.002 0.000 2.168 24 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 24 A C 2.195 179.778 177.584 -0.001 0.000 1.152 24 A CA 0.893 52.929 52.037 -0.002 0.000 0.716 24 A CB -0.317 18.681 19.000 -0.004 0.000 0.794 24 A HN 0.348 nan 8.150 nan 0.000 0.465 25 R N -0.558 119.941 120.500 -0.001 0.000 2.290 25 R HA 0.260 4.600 4.340 -0.001 0.000 0.197 25 R C 0.693 176.992 176.300 -0.001 0.000 0.913 25 R CA 0.449 56.548 56.100 -0.001 0.000 1.040 25 R CB 0.066 30.365 30.300 -0.002 0.000 0.992 25 R HN 0.344 nan 8.270 nan 0.000 0.500 26 A N 1.382 124.202 122.820 -0.000 0.000 2.541 26 A HA 0.308 4.627 4.320 -0.001 0.000 0.293 26 A C 1.279 178.862 177.584 -0.003 0.000 1.307 26 A CA 0.210 52.246 52.037 -0.001 0.000 0.978 26 A CB -0.037 18.964 19.000 0.001 0.000 1.111 26 A HN 0.388 nan 8.150 nan 0.000 0.535 27 A N 2.520 125.337 122.820 -0.004 0.000 2.172 27 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 27 A C 1.396 178.974 177.584 -0.010 0.000 1.154 27 A CA 1.399 53.433 52.037 -0.005 0.000 0.701 27 A CB -0.253 18.744 19.000 -0.005 0.000 0.789 27 A HN 0.798 nan 8.150 nan 0.000 0.465 28 D N -1.568 118.824 120.400 -0.013 0.000 2.340 28 D HA 0.084 4.723 4.640 -0.001 0.000 0.220 28 D C 0.186 176.467 176.300 -0.032 0.000 1.039 28 D CA -0.059 53.926 54.000 -0.024 0.000 0.866 28 D CB -0.789 39.995 40.800 -0.026 0.000 0.913 28 D HN 0.222 nan 8.370 nan 0.000 0.523 29 C N 0.543 119.833 119.300 -0.016 0.000 2.507 29 C HA 0.523 4.983 4.460 -0.001 0.000 0.319 29 C C -0.315 174.679 174.990 0.007 0.000 1.208 29 C CA -0.838 58.175 59.018 -0.008 0.000 1.619 29 C CB 1.521 29.264 27.740 0.004 0.000 2.230 29 C HN 0.137 nan 8.230 nan 0.000 0.492 30 E N 1.740 121.953 120.200 0.021 0.000 2.092 30 E HA 0.525 4.874 4.350 -0.001 0.000 0.271 30 E C -1.147 175.490 176.600 0.062 0.000 0.919 30 E CA -0.195 56.230 56.400 0.041 0.000 0.760 30 E CB 0.794 30.525 29.700 0.051 0.000 1.106 30 E HN 0.437 nan 8.360 nan 0.000 0.408 31 V N 5.069 125.012 119.914 0.049 0.000 2.311 31 V HA 0.325 4.444 4.120 -0.001 0.000 0.275 31 V C 0.207 176.332 176.094 0.052 0.000 1.022 31 V CA -0.784 61.544 62.300 0.046 0.000 0.830 31 V CB 1.055 32.889 31.823 0.018 0.000 1.012 31 V HN 0.641 nan 8.190 nan 0.000 0.452 32 E N 4.024 124.280 120.200 0.093 0.000 2.216 32 E HA 0.522 4.871 4.350 -0.001 0.000 0.279 32 E C -0.800 175.770 176.600 -0.050 0.000 0.997 32 E CA -0.562 55.912 56.400 0.123 0.000 0.817 32 E CB 1.697 31.581 29.700 0.306 0.000 1.096 32 E HN 0.737 nan 8.360 nan 0.000 0.393 33 Q N 4.222 123.989 119.800 -0.055 0.000 2.356 33 Q HA 0.174 4.513 4.340 -0.001 0.000 0.270 33 Q C -1.588 174.396 176.000 -0.027 0.000 1.058 33 Q CA -0.822 54.871 55.803 -0.184 0.000 0.802 33 Q CB 1.203 29.884 28.738 -0.096 0.000 1.303 33 Q HN 0.695 nan 8.270 nan 0.000 0.444 34 W N 5.845 126.964 121.300 -0.301 0.000 2.529 34 W HA 0.118 4.777 4.660 -0.001 0.000 0.319 34 W C -0.773 175.714 176.519 -0.053 0.000 1.362 34 W CA -0.125 57.188 57.345 -0.053 0.000 1.348 34 W CB 0.563 30.031 29.460 0.014 0.000 1.403 34 W HN 0.810 nan 8.180 nan 0.000 0.519 35 D N 3.820 124.028 120.400 -0.321 0.000 2.841 35 D HA 0.067 4.706 4.640 -0.001 0.000 0.244 35 D C 0.057 176.112 176.300 -0.408 0.000 1.228 35 D CA 0.033 53.854 54.000 -0.298 0.000 0.872 35 D CB 0.423 41.073 40.800 -0.250 0.000 1.082 35 D HN 0.089 nan 8.370 nan 0.000 0.457 36 S N -0.789 114.639 115.700 -0.453 0.000 2.570 36 S HA 0.257 4.727 4.470 -0.001 0.000 0.270 36 S C -0.425 174.103 174.600 -0.119 0.000 1.149 36 S CA -0.809 57.156 58.200 -0.391 0.000 0.837 36 S CB 1.591 64.348 63.200 -0.738 0.000 1.124 36 S HN -0.062 nan 8.310 nan 0.000 0.465 37 D N 0.976 121.346 120.400 -0.051 0.000 2.305 37 D HA 0.157 4.796 4.640 -0.001 0.000 0.206 37 D C 0.023 176.377 176.300 0.091 0.000 0.974 37 D CA 0.660 54.674 54.000 0.022 0.000 0.871 37 D CB 0.173 40.976 40.800 0.004 0.000 0.947 37 D HN 0.476 nan 8.370 nan 0.000 0.516 38 E N 1.845 122.121 120.200 0.127 0.000 2.366 38 E HA 0.169 4.519 4.350 -0.001 0.000 0.266 38 E C -2.158 174.678 176.600 0.393 0.000 1.051 38 E CA -2.111 54.417 56.400 0.214 0.000 0.884 38 E CB 0.315 30.135 29.700 0.199 0.000 1.006 38 E HN 0.095 nan 8.360 nan 0.000 0.417 39 P HA 0.077 nan 4.420 nan 0.000 0.268 39 P C 0.160 177.506 177.300 0.077 0.000 1.205 39 P CA -0.024 63.169 63.100 0.155 0.000 0.771 39 P CB 0.608 32.350 31.700 0.070 0.000 0.858 40 I N 4.805 125.205 120.570 -0.283 0.000 2.471 40 I HA 0.155 4.324 4.170 -0.001 0.000 0.286 40 I C -1.955 173.900 176.117 -0.437 0.000 1.079 40 I CA -2.372 58.387 61.300 -0.901 0.000 1.398 40 I CB 0.597 37.910 38.000 -1.145 0.000 1.403 40 I HN 0.243 nan 8.210 nan 0.000 0.530 41 P HA 0.053 nan 4.420 nan 0.000 0.268 41 P C 0.218 177.405 177.300 -0.189 0.000 1.208 41 P CA -0.103 62.888 63.100 -0.182 0.000 0.777 41 P CB 0.746 32.382 31.700 -0.108 0.000 0.875 42 A N 2.887 125.644 122.820 -0.106 0.000 1.884 42 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 42 A C 2.058 179.575 177.584 -0.111 0.000 1.197 42 A CA 2.099 54.082 52.037 -0.090 0.000 0.637 42 A CB -1.138 17.833 19.000 -0.049 0.000 0.827 42 A HN 0.566 nan 8.150 nan 0.000 0.450 43 K N -0.987 119.356 120.400 -0.094 0.000 2.097 43 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 43 K C 1.988 178.519 176.600 -0.115 0.000 1.049 43 K CA 1.470 57.706 56.287 -0.085 0.000 0.933 43 K CB -0.037 32.432 32.500 -0.052 0.000 0.717 43 K HN 0.387 nan 8.250 nan 0.000 0.442 44 E N 0.392 120.499 120.200 -0.154 0.000 2.152 44 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 44 E C 1.858 178.299 176.600 -0.265 0.000 0.983 44 E CA 0.556 56.842 56.400 -0.190 0.000 0.818 44 E CB -0.122 29.406 29.700 -0.286 0.000 0.758 44 E HN 0.174 nan 8.360 nan 0.000 0.467 45 L N 1.566 122.622 121.223 -0.279 0.000 2.056 45 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 45 L C 1.816 178.509 176.870 -0.296 0.000 1.078 45 L CA 1.770 56.443 54.840 -0.279 0.000 0.749 45 L CB -0.296 41.661 42.059 -0.169 0.000 0.901 45 L HN -0.003 nan 8.230 nan 0.000 0.433 46 E N -0.837 119.238 120.200 -0.209 0.000 2.072 46 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 46 E C 2.276 178.756 176.600 -0.200 0.000 0.985 46 E CA 0.764 57.058 56.400 -0.176 0.000 0.801 46 E CB -0.222 29.404 29.700 -0.123 0.000 0.750 46 E HN 0.319 nan 8.360 nan 0.000 0.452 47 R N 0.471 120.855 120.500 -0.193 0.000 2.083 47 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 47 R C 2.325 178.470 176.300 -0.258 0.000 1.137 47 R CA 1.723 57.721 56.100 -0.169 0.000 0.951 47 R CB -0.676 29.556 30.300 -0.115 0.000 0.851 47 R HN 0.275 nan 8.270 nan 0.000 0.434 48 G N -0.028 108.488 108.800 -0.474 0.000 2.422 48 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.218 48 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.218 48 G C 1.378 175.774 174.900 -0.840 0.000 1.140 48 G CA 0.893 45.458 45.100 -0.893 0.000 0.775 48 G HN 0.364 nan 8.290 nan 0.000 0.545 49 V N -1.477 118.070 119.914 -0.612 0.000 3.217 49 V HA 0.528 4.648 4.120 -0.001 0.000 0.264 49 V C 1.549 177.543 176.094 -0.166 0.000 1.135 49 V CA -0.018 62.106 62.300 -0.293 0.000 1.142 49 V CB -1.033 30.681 31.823 -0.182 0.000 0.754 49 V HN 0.397 nan 8.190 nan 0.000 0.484 50 A N 1.220 123.938 122.820 -0.170 0.000 2.545 50 A HA 0.451 4.771 4.320 -0.001 0.000 0.253 50 A C 1.708 179.240 177.584 -0.086 0.000 1.074 50 A CA 0.814 52.784 52.037 -0.112 0.000 0.760 50 A CB -1.044 17.896 19.000 -0.099 0.000 1.005 50 A HN 1.965 nan 8.150 nan 0.000 0.506 51 G N 1.279 110.022 108.800 -0.095 0.000 2.179 51 G HA2 0.096 4.055 3.960 -0.001 0.000 0.260 51 G HA3 0.096 4.055 3.960 -0.001 0.000 0.260 51 G C 0.649 175.451 174.900 -0.163 0.000 0.977 51 G CA 0.495 45.526 45.100 -0.114 0.000 0.641 51 G HN 2.254 nan 8.290 nan 0.000 0.533 52 A N -0.353 122.409 122.820 -0.097 0.000 2.511 52 A HA 0.578 4.897 4.320 -0.001 0.000 0.242 52 A C 0.920 178.428 177.584 -0.126 0.000 1.069 52 A CA 1.160 53.185 52.037 -0.020 0.000 0.763 52 A CB 0.108 19.142 19.000 0.058 0.000 1.001 52 A HN 0.579 nan 8.150 nan 0.000 0.498 53 H N 1.321 120.414 119.070 0.040 0.000 2.497 53 H HA 0.318 4.873 4.556 -0.001 0.000 0.282 53 H C 1.163 176.514 175.328 0.037 0.000 1.003 53 H CA 1.142 57.209 56.048 0.031 0.000 1.307 53 H CB 0.455 30.233 29.762 0.028 0.000 1.437 53 H HN 0.748 nan 8.280 nan 0.000 0.544 54 G N 0.111 109.010 108.800 0.165 0.000 2.701 54 G HA2 0.474 4.433 3.960 -0.001 0.000 0.300 54 G HA3 0.474 4.433 3.960 -0.001 0.000 0.300 54 G C -1.884 173.092 174.900 0.127 0.000 1.410 54 G CA -0.635 44.537 45.100 0.121 0.000 1.014 54 G HN 0.110 nan 8.290 nan 0.000 0.509 55 L N 2.383 123.672 121.223 0.110 0.000 2.349 55 L HA 0.736 5.076 4.340 -0.001 0.000 0.278 55 L C -1.037 175.896 176.870 0.105 0.000 0.996 55 L CA -0.967 53.955 54.840 0.136 0.000 0.825 55 L CB 1.626 43.757 42.059 0.121 0.000 1.243 55 L HN 0.480 nan 8.230 nan 0.000 0.412 56 L N 6.537 127.814 121.223 0.090 0.000 2.280 56 L HA 0.669 5.008 4.340 -0.001 0.000 0.287 56 L C -0.454 176.455 176.870 0.065 0.000 1.023 56 L CA -0.321 54.556 54.840 0.061 0.000 0.819 56 L CB 0.721 42.796 42.059 0.026 0.000 1.212 56 L HN 1.010 nan 8.230 nan 0.000 0.420 57 C N 3.455 122.811 119.300 0.093 0.000 3.161 57 C HA 0.737 5.197 4.460 -0.001 0.000 0.330 57 C C -0.593 174.459 174.990 0.104 0.000 1.396 57 C CA -1.126 57.960 59.018 0.114 0.000 1.536 57 C CB 1.302 29.141 27.740 0.164 0.000 1.978 57 C HN 0.755 nan 8.230 nan 0.000 0.454 58 L N 1.145 122.416 121.223 0.079 0.000 2.323 58 L HA 0.431 4.770 4.340 -0.001 0.000 0.265 58 L C 1.132 177.879 176.870 -0.204 0.000 1.012 58 L CA -0.824 54.001 54.840 -0.025 0.000 0.820 58 L CB 1.659 43.697 42.059 -0.036 0.000 1.334 58 L HN 0.853 nan 8.230 nan 0.000 0.427 59 L N 2.032 122.996 121.223 -0.430 0.000 2.113 59 L HA -0.320 4.019 4.340 -0.001 0.000 0.221 59 L C 2.499 179.141 176.870 -0.381 0.000 1.084 59 L CA 2.710 57.152 54.840 -0.664 0.000 0.787 59 L CB -0.664 41.188 42.059 -0.346 0.000 0.893 59 L HN 0.935 nan 8.230 nan 0.000 0.440 60 S N -1.712 113.884 115.700 -0.173 0.000 2.447 60 S HA -0.075 4.395 4.470 -0.001 0.000 0.233 60 S C 0.621 175.224 174.600 0.004 0.000 1.006 60 S CA 0.457 58.621 58.200 -0.061 0.000 0.957 60 S CB -0.742 62.441 63.200 -0.028 0.000 0.773 60 S HN 0.557 nan 8.310 nan 0.000 0.507 61 D N 1.637 122.064 120.400 0.046 0.000 2.277 61 D HA 0.118 4.757 4.640 -0.001 0.000 0.249 61 D C -0.626 175.838 176.300 0.274 0.000 1.134 61 D CA -0.038 54.044 54.000 0.137 0.000 0.863 61 D CB 0.527 41.410 40.800 0.138 0.000 1.143 61 D HN 0.511 nan 8.370 nan 0.000 0.458 62 H N 2.066 121.187 119.070 0.086 0.000 2.969 62 H HA 0.245 4.800 4.556 -0.001 0.000 0.269 62 H C -0.581 174.770 175.328 0.038 0.000 1.223 62 H CA -0.661 55.432 56.048 0.075 0.000 1.400 62 H CB 0.370 30.154 29.762 0.036 0.000 1.500 62 H HN 0.022 nan 8.280 nan 0.000 0.486 63 V N 6.873 126.866 119.914 0.131 0.000 2.267 63 V HA 0.029 4.148 4.120 -0.001 0.000 0.254 63 V C -0.074 175.961 176.094 -0.098 0.000 1.144 63 V CA -0.443 61.846 62.300 -0.018 0.000 0.992 63 V CB -0.029 31.783 31.823 -0.019 0.000 1.199 63 V HN 0.790 nan 8.190 nan 0.000 0.493 64 D N 2.718 122.986 120.400 -0.219 0.000 2.588 64 D HA 0.277 4.917 4.640 -0.001 0.000 0.268 64 D C 1.192 177.398 176.300 -0.157 0.000 1.176 64 D CA -0.920 52.931 54.000 -0.248 0.000 1.080 64 D CB 0.793 41.296 40.800 -0.496 0.000 1.186 64 D HN -0.082 nan 8.370 nan 0.000 0.619 65 K N -0.359 119.964 120.400 -0.128 0.000 2.089 65 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 65 K C 1.894 178.438 176.600 -0.092 0.000 1.048 65 K CA 1.265 57.497 56.287 -0.091 0.000 0.926 65 K CB -0.121 32.336 32.500 -0.072 0.000 0.714 65 K HN 0.390 nan 8.250 nan 0.000 0.448 66 R N 0.136 120.571 120.500 -0.109 0.000 2.081 66 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 66 R C 2.335 178.578 176.300 -0.096 0.000 1.131 66 R CA 1.164 57.207 56.100 -0.096 0.000 0.960 66 R CB -0.407 29.833 30.300 -0.100 0.000 0.856 66 R HN 0.187 nan 8.270 nan 0.000 0.436 67 I N 1.388 121.893 120.570 -0.109 0.000 2.142 67 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 67 I C 2.518 178.585 176.117 -0.084 0.000 1.078 67 I CA 1.306 62.548 61.300 -0.098 0.000 1.343 67 I CB -1.235 36.710 38.000 -0.090 0.000 1.046 67 I HN 0.162 nan 8.210 nan 0.000 0.405 68 L N 0.212 121.389 121.223 -0.077 0.000 2.079 68 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 68 L C 2.268 179.099 176.870 -0.065 0.000 1.081 68 L CA 1.450 56.251 54.840 -0.065 0.000 0.752 68 L CB -0.676 41.347 42.059 -0.060 0.000 0.896 68 L HN 0.238 nan 8.230 nan 0.000 0.433 69 D N 0.101 120.462 120.400 -0.066 0.000 2.084 69 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 69 D C 2.234 178.494 176.300 -0.066 0.000 0.990 69 D CA 1.553 55.516 54.000 -0.061 0.000 0.826 69 D CB -0.080 40.686 40.800 -0.058 0.000 0.971 69 D HN 0.280 nan 8.370 nan 0.000 0.453 70 A N 1.016 123.791 122.820 -0.075 0.000 1.948 70 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 70 A C 2.305 179.836 177.584 -0.089 0.000 1.177 70 A CA 2.486 54.472 52.037 -0.084 0.000 0.636 70 A CB -0.866 18.074 19.000 -0.100 0.000 0.815 70 A HN 0.244 nan 8.150 nan 0.000 0.449 71 A N -0.916 121.852 122.820 -0.088 0.000 1.884 71 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 71 A C 2.283 179.811 177.584 -0.095 0.000 1.197 71 A CA 2.536 54.519 52.037 -0.089 0.000 0.637 71 A CB -1.269 17.686 19.000 -0.074 0.000 0.827 71 A HN 0.774 nan 8.150 nan 0.000 0.450 72 G N -2.238 106.512 108.800 -0.085 0.000 2.728 72 G HA2 0.305 4.264 3.960 -0.001 0.000 0.223 72 G HA3 0.305 4.264 3.960 -0.001 0.000 0.223 72 G C 1.714 176.570 174.900 -0.073 0.000 1.379 72 G CA 0.861 45.919 45.100 -0.071 0.000 0.870 72 G HN 0.882 nan 8.290 nan 0.000 0.591 73 A N 1.149 123.927 122.820 -0.070 0.000 2.019 73 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 73 A C 2.126 179.661 177.584 -0.082 0.000 1.164 73 A CA 1.964 53.964 52.037 -0.062 0.000 0.644 73 A CB -0.492 18.480 19.000 -0.047 0.000 0.805 73 A HN 0.343 nan 8.150 nan 0.000 0.449 74 N N -0.386 118.227 118.700 -0.146 0.000 2.309 74 N HA -0.052 4.687 4.740 -0.001 0.000 0.182 74 N C 0.421 175.827 175.510 -0.174 0.000 1.018 74 N CA 0.297 53.191 53.050 -0.259 0.000 0.876 74 N CB -0.631 37.502 38.487 -0.589 0.000 0.972 74 N HN 0.406 nan 8.380 nan 0.000 0.434 75 L N 2.515 123.670 121.223 -0.112 0.000 2.562 75 L HA -0.033 4.306 4.340 -0.001 0.000 0.271 75 L C 1.286 178.152 176.870 -0.008 0.000 1.167 75 L CA 0.566 55.378 54.840 -0.046 0.000 0.917 75 L CB 0.245 42.279 42.059 -0.040 0.000 1.187 75 L HN 0.237 nan 8.230 nan 0.000 0.482 76 K N 3.750 124.167 120.400 0.028 0.000 2.425 76 K HA 0.263 4.582 4.320 -0.001 0.000 0.201 76 K C -0.226 176.394 176.600 0.034 0.000 1.128 76 K CA -0.073 56.235 56.287 0.035 0.000 1.000 76 K CB 0.743 33.277 32.500 0.057 0.000 0.961 76 K HN 0.332 nan 8.250 nan 0.000 0.555 77 V N 2.281 122.221 119.914 0.043 0.000 2.655 77 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 77 V C -1.912 174.210 176.094 0.046 0.000 1.082 77 V CA -0.809 61.517 62.300 0.043 0.000 0.899 77 V CB 1.599 33.453 31.823 0.052 0.000 1.014 77 V HN 0.217 nan 8.190 nan 0.000 0.429 78 I N 5.569 126.161 120.570 0.037 0.000 2.362 78 I HA 0.503 4.672 4.170 -0.001 0.000 0.289 78 I C 0.020 176.171 176.117 0.056 0.000 0.994 78 I CA -0.328 60.998 61.300 0.044 0.000 1.158 78 I CB 1.959 39.971 38.000 0.020 0.000 1.315 78 I HN 0.619 nan 8.210 nan 0.000 0.451 79 S N 4.510 120.253 115.700 0.072 0.000 2.456 79 S HA 0.571 5.040 4.470 -0.001 0.000 0.316 79 S C -0.207 174.454 174.600 0.103 0.000 1.089 79 S CA -0.297 57.953 58.200 0.083 0.000 1.101 79 S CB 0.882 64.122 63.200 0.068 0.000 0.995 79 S HN 0.622 nan 8.310 nan 0.000 0.468 83 V N 1.339 121.319 119.914 0.110 0.000 2.685 83 V HA 0.391 4.511 4.120 -0.001 0.000 0.244 83 V C 1.401 177.666 176.094 0.284 0.000 1.054 83 V CA 1.619 64.033 62.300 0.189 0.000 1.076 83 V CB -0.412 31.461 31.823 0.083 0.000 0.725 83 V HN 1.276 nan 8.190 nan 0.000 0.467 84 G N 0.224 109.134 108.800 0.184 0.000 2.544 84 G HA2 0.373 4.332 3.960 -0.001 0.000 0.242 84 G HA3 0.373 4.332 3.960 -0.001 0.000 0.242 84 G C 0.326 175.370 174.900 0.240 0.000 1.247 84 G CA 0.359 45.564 45.100 0.174 0.000 0.840 84 G HN 0.720 nan 8.290 nan 0.000 0.578 85 I N -1.650 119.036 120.570 0.192 0.000 4.442 85 I HA 0.200 4.370 4.170 -0.001 0.000 0.331 85 I C 1.204 177.375 176.117 0.089 0.000 1.364 85 I CA -0.054 61.330 61.300 0.140 0.000 1.207 85 I CB 0.712 38.700 38.000 -0.019 0.000 1.298 85 I HN 0.452 nan 8.210 nan 0.000 0.463 86 D N 2.450 122.935 120.400 0.140 0.000 2.411 86 D HA -0.286 4.353 4.640 -0.001 0.000 0.226 86 D C 1.375 177.750 176.300 0.125 0.000 0.988 86 D CA 1.593 55.649 54.000 0.094 0.000 0.938 86 D CB -0.603 40.241 40.800 0.073 0.000 0.883 86 D HN 0.831 nan 8.370 nan 0.000 0.525 87 H N -1.245 117.848 119.070 0.038 0.000 2.551 87 H HA 0.391 4.946 4.556 -0.001 0.000 0.271 87 H C 0.594 175.995 175.328 0.121 0.000 0.984 87 H CA -0.599 55.489 56.048 0.066 0.000 1.164 87 H CB -0.023 29.769 29.762 0.050 0.000 1.437 87 H HN 0.011 nan 8.280 nan 0.000 0.550 88 L N 1.357 122.400 121.223 -0.300 0.000 2.322 88 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 88 L C 0.090 176.910 176.870 -0.082 0.000 1.036 88 L CA -1.300 53.395 54.840 -0.241 0.000 0.807 88 L CB 1.687 43.562 42.059 -0.306 0.000 1.226 88 L HN 0.258 nan 8.230 nan 0.000 0.433 89 A N 4.045 126.830 122.820 -0.060 0.000 2.990 89 A HA 0.278 4.597 4.320 -0.001 0.000 0.282 89 A C 1.229 178.782 177.584 -0.051 0.000 1.688 89 A CA -0.293 51.720 52.037 -0.040 0.000 1.391 89 A CB -0.444 18.526 19.000 -0.050 0.000 1.112 89 A HN 0.854 nan 8.150 nan 0.000 0.588 90 L N 0.015 121.206 121.223 -0.053 0.000 2.042 90 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 90 L C 1.807 178.651 176.870 -0.044 0.000 1.076 90 L CA 1.463 56.269 54.840 -0.057 0.000 0.749 90 L CB -0.371 41.652 42.059 -0.060 0.000 0.893 90 L HN 0.477 nan 8.230 nan 0.000 0.432 91 D N -0.433 119.947 120.400 -0.034 0.000 2.097 91 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 91 D C 2.258 178.540 176.300 -0.030 0.000 0.984 91 D CA 0.802 54.785 54.000 -0.029 0.000 0.826 91 D CB -0.052 40.735 40.800 -0.022 0.000 0.973 91 D HN 0.158 nan 8.370 nan 0.000 0.460 92 E N 0.276 120.456 120.200 -0.033 0.000 2.085 92 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 92 E C 2.403 178.981 176.600 -0.036 0.000 0.994 92 E CA 0.467 56.846 56.400 -0.035 0.000 0.801 92 E CB -0.273 29.402 29.700 -0.041 0.000 0.743 92 E HN 0.396 nan 8.360 nan 0.000 0.453 93 I N 0.895 121.440 120.570 -0.041 0.000 2.179 93 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 93 I C 2.669 178.767 176.117 -0.032 0.000 1.088 93 I CA 1.244 62.520 61.300 -0.039 0.000 1.357 93 I CB -0.192 37.780 38.000 -0.047 0.000 1.051 93 I HN 0.024 nan 8.210 nan 0.000 0.409 94 K N 1.121 121.501 120.400 -0.033 0.000 2.148 94 K HA -0.211 4.108 4.320 -0.001 0.000 0.204 94 K C 2.226 178.813 176.600 -0.022 0.000 1.050 94 K CA 1.154 57.425 56.287 -0.027 0.000 0.942 94 K CB 0.007 32.489 32.500 -0.029 0.000 0.724 94 K HN 0.135 nan 8.250 nan 0.000 0.446 95 K N 0.842 121.228 120.400 -0.023 0.000 2.097 95 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 95 K C 1.658 178.247 176.600 -0.019 0.000 1.049 95 K CA 1.306 57.581 56.287 -0.020 0.000 0.933 95 K CB 0.066 32.554 32.500 -0.021 0.000 0.717 95 K HN 0.090 nan 8.250 nan 0.000 0.442 96 R N -0.721 119.766 120.500 -0.022 0.000 2.313 96 R HA 0.024 4.363 4.340 -0.001 0.000 0.199 96 R C 0.793 177.083 176.300 -0.016 0.000 0.958 96 R CA 0.516 56.604 56.100 -0.021 0.000 1.047 96 R CB 0.170 30.455 30.300 -0.025 0.000 0.955 96 R HN 0.488 nan 8.270 nan 0.000 0.481 97 G N 1.642 110.434 108.800 -0.014 0.000 2.179 97 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 97 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 97 G C 0.134 175.030 174.900 -0.006 0.000 1.010 97 G CA 0.044 45.138 45.100 -0.009 0.000 0.736 97 G HN 0.268 nan 8.290 nan 0.000 0.513 98 I N 0.866 121.430 120.570 -0.010 0.000 2.395 98 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 98 I C 1.253 177.367 176.117 -0.005 0.000 1.023 98 I CA -0.686 60.610 61.300 -0.005 0.000 1.350 98 I CB 0.680 38.673 38.000 -0.010 0.000 1.409 98 I HN 0.051 nan 8.210 nan 0.000 0.507 99 R N 4.947 125.451 120.500 0.006 0.000 2.531 99 R HA 0.594 4.934 4.340 -0.001 0.000 0.273 99 R C -1.024 175.284 176.300 0.013 0.000 1.070 99 R CA -0.656 55.450 56.100 0.010 0.000 1.112 99 R CB 1.255 31.568 30.300 0.021 0.000 1.049 99 R HN 0.334 nan 8.270 nan 0.000 0.508 100 V N 0.863 120.784 119.914 0.012 0.000 2.577 100 V HA 0.461 4.580 4.120 -0.001 0.000 0.303 100 V C 0.303 176.437 176.094 0.068 0.000 1.042 100 V CA -0.929 61.383 62.300 0.020 0.000 0.872 100 V CB 1.987 33.793 31.823 -0.027 0.000 0.998 100 V HN 0.963 nan 8.190 nan 0.000 0.423 101 G N 3.134 111.997 108.800 0.106 0.000 2.388 101 G HA2 0.722 4.681 3.960 -0.001 0.000 0.330 101 G HA3 0.722 4.681 3.960 -0.001 0.000 0.330 101 G C -1.327 173.728 174.900 0.259 0.000 1.142 101 G CA -0.388 44.816 45.100 0.174 0.000 0.908 101 G HN 0.859 nan 8.290 nan 0.000 0.473 102 Y N -1.215 119.102 120.300 0.028 0.000 2.677 102 Y HA 0.768 5.318 4.550 -0.001 0.000 0.334 102 Y C -0.064 175.852 175.900 0.027 0.000 1.154 102 Y CA -1.627 56.495 58.100 0.037 0.000 1.070 102 Y CB 1.406 39.891 38.460 0.042 0.000 1.294 102 Y HN 0.594 nan 8.280 nan 0.000 0.475 103 T N 0.838 115.289 114.554 -0.172 0.000 3.427 103 T HA 0.490 4.839 4.350 -0.001 0.000 0.306 103 T C -2.900 171.615 174.700 -0.309 0.000 1.733 103 T CA -1.758 60.201 62.100 -0.235 0.000 1.599 103 T CB -0.002 68.813 68.868 -0.088 0.000 0.964 103 T HN 0.559 nan 8.240 nan 0.000 0.701 104 P HA 0.319 nan 4.420 nan 0.000 0.274 104 P C 0.167 177.345 177.300 -0.203 0.000 1.256 104 P CA 0.278 63.160 63.100 -0.364 0.000 0.795 104 P CB 0.822 32.218 31.700 -0.506 0.000 1.038 105 D N -1.707 118.626 120.400 -0.113 0.000 3.031 105 D HA -0.187 4.452 4.640 -0.001 0.000 0.180 105 D C 1.395 177.660 176.300 -0.058 0.000 1.571 105 D CA 2.128 56.085 54.000 -0.072 0.000 2.057 105 D CB -1.493 39.263 40.800 -0.073 0.000 1.356 105 D HN 0.366 nan 8.370 nan 0.000 0.442 106 V N 0.138 120.010 119.914 -0.070 0.000 2.809 106 V HA -0.067 4.053 4.120 -0.001 0.000 0.256 106 V C 2.131 178.202 176.094 -0.039 0.000 1.080 106 V CA 2.065 64.334 62.300 -0.051 0.000 1.102 106 V CB -0.642 31.148 31.823 -0.056 0.000 0.705 106 V HN 0.324 nan 8.190 nan 0.000 0.475 107 L N -2.595 118.603 121.223 -0.042 0.000 2.766 107 L HA 0.469 4.808 4.340 -0.001 0.000 0.242 107 L C 1.794 178.651 176.870 -0.021 0.000 1.136 107 L CA 0.729 55.551 54.840 -0.030 0.000 0.933 107 L CB -1.453 40.587 42.059 -0.032 0.000 1.241 107 L HN -0.009 nan 8.230 nan 0.000 0.522 108 T N 0.234 114.775 114.554 -0.022 0.000 2.684 108 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 108 T C 1.403 176.096 174.700 -0.011 0.000 1.036 108 T CA 2.202 64.293 62.100 -0.015 0.000 1.148 108 T CB -0.183 68.676 68.868 -0.015 0.000 0.863 108 T HN 0.455 nan 8.240 nan 0.000 0.436 109 D N 0.531 120.925 120.400 -0.009 0.000 2.123 109 D HA -0.030 4.609 4.640 -0.001 0.000 0.200 109 D C 2.327 178.624 176.300 -0.005 0.000 0.976 109 D CA 1.124 55.122 54.000 -0.004 0.000 0.831 109 D CB -0.364 40.435 40.800 -0.000 0.000 0.974 109 D HN 0.333 nan 8.370 nan 0.000 0.469 110 T N 0.591 115.140 114.554 -0.008 0.000 2.746 110 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 110 T C 2.046 176.739 174.700 -0.011 0.000 1.039 110 T CA 1.570 63.664 62.100 -0.010 0.000 1.142 110 T CB -0.432 68.426 68.868 -0.016 0.000 0.866 110 T HN 0.134 nan 8.240 nan 0.000 0.444 111 T N 2.086 116.634 114.554 -0.011 0.000 2.737 111 T HA 0.025 4.374 4.350 -0.001 0.000 0.265 111 T C 2.464 177.155 174.700 -0.015 0.000 1.038 111 T CA 1.100 63.196 62.100 -0.008 0.000 1.144 111 T CB -0.614 68.253 68.868 -0.002 0.000 0.866 111 T HN 0.423 nan 8.240 nan 0.000 0.434 112 A N 1.369 124.179 122.820 -0.018 0.000 1.978 112 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 112 A C 2.221 179.789 177.584 -0.026 0.000 1.170 112 A CA 1.932 53.953 52.037 -0.027 0.000 0.636 112 A CB -0.588 18.397 19.000 -0.025 0.000 0.810 112 A HN 0.637 nan 8.150 nan 0.000 0.448 113 E N -0.549 119.642 120.200 -0.014 0.000 2.072 113 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 113 E C 1.938 178.528 176.600 -0.017 0.000 0.982 113 E CA 1.162 57.557 56.400 -0.008 0.000 0.803 113 E CB -0.189 29.513 29.700 0.002 0.000 0.755 113 E HN 0.501 nan 8.360 nan 0.000 0.453 114 L N 0.733 121.945 121.223 -0.018 0.000 2.083 114 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 114 L C 2.281 179.131 176.870 -0.034 0.000 1.083 114 L CA 1.966 56.794 54.840 -0.020 0.000 0.752 114 L CB -0.352 41.699 42.059 -0.012 0.000 0.899 114 L HN 0.173 nan 8.230 nan 0.000 0.433 115 A N -1.255 121.540 122.820 -0.042 0.000 1.930 115 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 115 A C 2.197 179.733 177.584 -0.081 0.000 1.175 115 A CA 1.713 53.713 52.037 -0.061 0.000 0.627 115 A CB -0.911 18.050 19.000 -0.065 0.000 0.815 115 A HN 0.297 nan 8.150 nan 0.000 0.443 116 V N 0.066 119.928 119.914 -0.087 0.000 2.427 116 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 116 V C 2.735 178.761 176.094 -0.113 0.000 1.051 116 V CA 2.155 64.374 62.300 -0.136 0.000 1.048 116 V CB -0.738 30.998 31.823 -0.144 0.000 0.666 116 V HN 0.562 nan 8.190 nan 0.000 0.456 117 S N 0.468 116.132 115.700 -0.060 0.000 2.356 117 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 117 S C 1.911 176.485 174.600 -0.042 0.000 1.032 117 S CA 1.758 59.935 58.200 -0.038 0.000 1.005 117 S CB -0.463 62.726 63.200 -0.018 0.000 0.867 117 S HN 0.451 nan 8.310 nan 0.000 0.449 118 L N 1.892 123.089 121.223 -0.044 0.000 2.046 118 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 118 L C 2.050 178.899 176.870 -0.036 0.000 1.077 118 L CA 1.390 56.208 54.840 -0.037 0.000 0.747 118 L CB -0.662 41.373 42.059 -0.040 0.000 0.896 118 L HN 0.349 nan 8.230 nan 0.000 0.432 119 L N -1.455 119.732 121.223 -0.059 0.000 2.046 119 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 119 L C 2.358 179.208 176.870 -0.034 0.000 1.077 119 L CA 1.569 56.382 54.840 -0.045 0.000 0.747 119 L CB -0.151 41.835 42.059 -0.122 0.000 0.896 119 L HN 0.323 nan 8.230 nan 0.000 0.432 120 L N -1.034 120.141 121.223 -0.080 0.000 2.072 120 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 120 L C 2.501 179.363 176.870 -0.013 0.000 1.079 120 L CA 1.515 56.321 54.840 -0.057 0.000 0.752 120 L CB -0.745 41.272 42.059 -0.069 0.000 0.906 120 L HN 0.217 nan 8.230 nan 0.000 0.436 121 T N -0.973 113.570 114.554 -0.017 0.000 2.788 121 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 121 T C 1.861 176.555 174.700 -0.010 0.000 1.044 121 T CA 1.889 63.979 62.100 -0.017 0.000 1.139 121 T CB -0.140 68.717 68.868 -0.018 0.000 0.867 121 T HN 0.367 nan 8.240 nan 0.000 0.454 122 T N 1.435 115.994 114.554 0.008 0.000 2.698 122 T HA -0.101 4.248 4.350 -0.001 0.000 0.260 122 T C 2.469 177.197 174.700 0.048 0.000 1.044 122 T CA 1.479 63.593 62.100 0.025 0.000 1.149 122 T CB -0.647 68.244 68.868 0.039 0.000 0.864 122 T HN 0.734 nan 8.240 nan 0.000 0.419 123 C N 1.881 121.237 119.300 0.094 0.000 2.464 123 C HA 0.214 4.673 4.460 -0.001 0.000 0.278 123 C C 2.220 177.261 174.990 0.085 0.000 1.375 123 C CA -0.151 58.958 59.018 0.151 0.000 1.761 123 C CB -0.974 26.971 27.740 0.342 0.000 1.944 123 C HN 0.231 nan 8.230 nan 0.000 0.509 124 R N 0.725 121.247 120.500 0.037 0.000 2.317 124 R HA 0.185 4.525 4.340 -0.001 0.000 0.208 124 R C 0.618 176.875 176.300 -0.071 0.000 0.914 124 R CA -0.010 56.082 56.100 -0.014 0.000 1.060 124 R CB -0.715 29.582 30.300 -0.005 0.000 1.015 124 R HN 0.676 nan 8.270 nan 0.000 0.498 125 R N -0.082 120.380 120.500 -0.062 0.000 3.656 125 R HA -0.162 4.177 4.340 -0.001 0.000 0.297 125 R C 0.640 176.863 176.300 -0.129 0.000 1.166 125 R CA 0.101 56.141 56.100 -0.101 0.000 0.799 125 R CB -2.121 28.090 30.300 -0.149 0.000 1.285 125 R HN 0.042 nan 8.270 nan 0.000 0.477 126 L N 0.361 121.527 121.223 -0.095 0.000 2.012 126 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 126 L C -0.540 176.270 176.870 -0.099 0.000 1.073 126 L CA 2.243 57.022 54.840 -0.102 0.000 0.748 126 L CB -0.914 41.105 42.059 -0.067 0.000 0.891 126 L HN 0.163 nan 8.230 nan 0.000 0.431 127 P HA -0.165 nan 4.420 nan 0.000 0.215 127 P C 1.428 178.684 177.300 -0.073 0.000 1.157 127 P CA 1.251 64.317 63.100 -0.057 0.000 0.863 127 P CB 0.018 31.698 31.700 -0.035 0.000 0.787 128 E N -0.270 119.876 120.200 -0.090 0.000 2.086 128 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 128 E C 2.105 178.607 176.600 -0.164 0.000 1.012 128 E CA 1.518 57.852 56.400 -0.111 0.000 0.812 128 E CB -0.677 28.942 29.700 -0.135 0.000 0.743 128 E HN 0.156 nan 8.360 nan 0.000 0.453 129 A N 0.999 123.680 122.820 -0.231 0.000 1.877 129 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 129 A C 2.204 179.662 177.584 -0.210 0.000 1.186 129 A CA 1.307 53.152 52.037 -0.320 0.000 0.620 129 A CB -0.652 18.139 19.000 -0.348 0.000 0.822 129 A HN 0.151 nan 8.150 nan 0.000 0.443 130 I N -0.574 119.915 120.570 -0.136 0.000 2.163 130 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 130 I C 2.527 178.626 176.117 -0.030 0.000 1.085 130 I CA 1.947 63.201 61.300 -0.076 0.000 1.347 130 I CB -0.247 37.724 38.000 -0.048 0.000 1.044 130 I HN 0.433 nan 8.210 nan 0.000 0.408 131 E N 0.809 120.995 120.200 -0.024 0.000 2.204 131 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 131 E C 1.978 178.609 176.600 0.052 0.000 0.989 131 E CA 1.072 57.481 56.400 0.016 0.000 0.824 131 E CB 0.010 29.717 29.700 0.012 0.000 0.756 131 E HN 0.281 nan 8.360 nan 0.000 0.477 132 E N -0.198 120.029 120.200 0.045 0.000 2.150 132 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 132 E C 2.102 178.841 176.600 0.232 0.000 0.985 132 E CA 0.819 57.314 56.400 0.159 0.000 0.814 132 E CB -0.169 29.661 29.700 0.217 0.000 0.752 132 E HN 0.221 nan 8.360 nan 0.000 0.466 133 V N 1.269 121.280 119.914 0.160 0.000 2.358 133 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 133 V C 2.045 178.272 176.094 0.223 0.000 1.047 133 V CA 1.729 64.195 62.300 0.276 0.000 1.035 133 V CB -0.316 31.615 31.823 0.181 0.000 0.658 133 V HN 0.212 nan 8.190 nan 0.000 0.452 134 K N 1.433 121.915 120.400 0.136 0.000 2.365 134 K HA -0.070 4.250 4.320 -0.001 0.000 0.199 134 K C 1.322 177.982 176.600 0.100 0.000 1.045 134 K CA 1.252 57.603 56.287 0.107 0.000 0.962 134 K CB -0.170 32.372 32.500 0.071 0.000 0.759 134 K HN 0.652 nan 8.250 nan 0.000 0.469 135 N N -0.853 117.914 118.700 0.112 0.000 2.187 135 N HA 0.071 4.810 4.740 -0.001 0.000 0.212 135 N C 0.804 176.375 175.510 0.102 0.000 1.152 135 N CA 0.508 53.614 53.050 0.093 0.000 0.872 135 N CB 0.948 39.484 38.487 0.082 0.000 1.025 135 N HN 0.140 nan 8.380 nan 0.000 0.514 136 G N -0.858 108.022 108.800 0.133 0.000 2.176 136 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 136 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 136 G C 1.064 176.045 174.900 0.136 0.000 0.979 136 G CA 0.274 45.446 45.100 0.119 0.000 0.641 136 G HN 0.664 nan 8.290 nan 0.000 0.530 137 G N -0.475 108.435 108.800 0.184 0.000 2.462 137 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.220 137 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.220 137 G C 0.768 175.795 174.900 0.211 0.000 1.121 137 G CA 1.012 46.231 45.100 0.198 0.000 0.758 137 G HN 0.626 nan 8.290 nan 0.000 0.559 138 W N 2.816 124.171 121.300 0.092 0.000 2.419 138 W HA 0.457 5.116 4.660 -0.001 0.000 0.312 138 W C 1.045 177.521 176.519 -0.071 0.000 1.323 138 W CA -0.280 57.090 57.345 0.042 0.000 1.293 138 W CB 0.790 30.375 29.460 0.208 0.000 1.324 138 W HN 0.020 nan 8.180 nan 0.000 0.512 139 T N 0.769 115.309 114.554 -0.022 0.000 2.966 139 T HA 0.317 4.667 4.350 -0.001 0.000 0.254 139 T C 0.431 175.027 174.700 -0.173 0.000 0.961 139 T CA 0.492 62.494 62.100 -0.163 0.000 0.915 139 T CB 0.300 69.084 68.868 -0.140 0.000 1.186 139 T HN 0.338 nan 8.240 nan 0.000 0.505 140 S N -1.086 114.585 115.700 -0.048 0.000 2.669 140 S HA 0.440 4.909 4.470 -0.001 0.000 0.266 140 S C -2.363 172.441 174.600 0.341 0.000 1.149 140 S CA -1.023 57.227 58.200 0.083 0.000 0.842 140 S CB 0.098 63.326 63.200 0.047 0.000 1.160 140 S HN 0.428 nan 8.310 nan 0.000 0.487 141 W N 2.754 124.184 121.300 0.216 0.000 2.253 141 W HA 0.550 5.210 4.660 -0.001 0.000 0.322 141 W C -0.296 176.310 176.519 0.146 0.000 1.342 141 W CA 0.205 57.698 57.345 0.247 0.000 1.218 141 W CB 0.408 29.979 29.460 0.184 0.000 1.205 141 W HN 0.501 nan 8.180 nan 0.000 0.551 142 K N 8.042 128.119 120.400 -0.538 0.000 2.507 142 K HA 0.169 4.488 4.320 -0.001 0.000 0.252 142 K C -1.820 174.318 176.600 -0.769 0.000 0.943 142 K CA -1.559 54.464 56.287 -0.440 0.000 0.808 142 K CB 2.371 34.688 32.500 -0.304 0.000 1.142 142 K HN 0.250 nan 8.250 nan 0.000 0.426 143 P HA -0.095 nan 4.420 nan 0.000 0.220 143 P C 0.710 177.895 177.300 -0.191 0.000 1.148 143 P CA 1.008 63.855 63.100 -0.422 0.000 0.803 143 P CB 0.385 32.093 31.700 0.013 0.000 0.782 144 L N -3.486 117.672 121.223 -0.108 0.000 2.728 144 L HA 0.290 4.629 4.340 -0.001 0.000 0.238 144 L C 0.490 177.380 176.870 0.033 0.000 1.143 144 L CA -0.522 54.300 54.840 -0.030 0.000 0.937 144 L CB -0.085 41.969 42.059 -0.008 0.000 1.225 144 L HN -0.009 nan 8.230 nan 0.000 0.507 145 W N 0.474 121.639 121.300 -0.225 0.000 2.551 145 W HA 0.456 5.116 4.660 -0.001 0.000 0.330 145 W C 0.515 176.914 176.519 -0.199 0.000 1.063 145 W CA -1.178 56.050 57.345 -0.194 0.000 1.222 145 W CB 1.021 30.355 29.460 -0.210 0.000 1.349 145 W HN -0.059 nan 8.180 nan 0.000 0.536 146 L N 4.252 125.196 121.223 -0.465 0.000 3.976 146 L HA -0.328 4.011 4.340 -0.001 0.000 0.418 146 L C 0.149 176.829 176.870 -0.318 0.000 1.177 146 L CA 0.051 54.569 54.840 -0.537 0.000 0.968 146 L CB -2.122 39.420 42.059 -0.862 0.000 1.933 146 L HN 0.389 nan 8.230 nan 0.000 0.976 147 C N 0.714 119.876 119.300 -0.230 0.000 2.629 147 C HA 0.537 4.996 4.460 -0.001 0.000 0.410 147 C C 1.475 176.299 174.990 -0.276 0.000 1.339 147 C CA 0.142 59.029 59.018 -0.220 0.000 1.810 147 C CB -0.202 27.423 27.740 -0.193 0.000 2.549 147 C HN 0.588 nan 8.230 nan 0.000 0.589 148 G N 1.643 110.290 108.800 -0.255 0.000 2.938 148 G HA2 0.656 4.616 3.960 -0.001 0.000 0.258 148 G HA3 0.656 4.616 3.960 -0.001 0.000 0.258 148 G C -1.667 173.017 174.900 -0.360 0.000 1.356 148 G CA -0.348 44.598 45.100 -0.257 0.000 1.052 148 G HN 0.642 nan 8.290 nan 0.000 0.550 149 Y N -0.747 119.562 120.300 0.015 0.000 2.352 149 Y HA 0.597 5.146 4.550 -0.001 0.000 0.339 149 Y C 0.889 176.902 175.900 0.189 0.000 0.992 149 Y CA -0.203 57.924 58.100 0.044 0.000 1.100 149 Y CB 2.131 40.555 38.460 -0.059 0.000 1.192 149 Y HN 0.711 nan 8.280 nan 0.000 0.458 150 G N 1.324 110.331 108.800 0.344 0.000 2.938 150 G HA2 0.481 4.440 3.960 -0.001 0.000 0.258 150 G HA3 0.481 4.440 3.960 -0.001 0.000 0.258 150 G C -0.086 175.052 174.900 0.396 0.000 1.356 150 G CA -0.849 44.451 45.100 0.332 0.000 1.052 150 G HN 0.672 nan 8.290 nan 0.000 0.550 151 L N -0.085 121.222 121.223 0.141 0.000 2.640 151 L HA 0.196 4.535 4.340 -0.001 0.000 0.230 151 L C 1.062 177.979 176.870 0.079 0.000 1.123 151 L CA 0.152 54.987 54.840 -0.008 0.000 0.900 151 L CB 0.262 42.182 42.059 -0.231 0.000 1.146 151 L HN 0.298 nan 8.230 nan 0.000 0.484 152 T N 1.182 115.806 114.554 0.116 0.000 2.867 152 T HA -0.007 4.342 4.350 -0.001 0.000 0.297 152 T C 0.650 175.399 174.700 0.082 0.000 0.989 152 T CA 0.107 62.261 62.100 0.091 0.000 1.159 152 T CB 0.479 69.398 68.868 0.085 0.000 0.928 152 T HN 0.322 nan 8.240 nan 0.000 0.538 153 Q N 0.714 120.546 119.800 0.054 0.000 2.436 153 Q HA -0.216 4.123 4.340 -0.001 0.000 0.264 153 Q C 0.547 176.573 176.000 0.043 0.000 1.093 153 Q CA 0.682 56.508 55.803 0.039 0.000 0.994 153 Q CB -1.740 27.023 28.738 0.041 0.000 1.434 153 Q HN 0.859 nan 8.270 nan 0.000 0.520 154 S N -1.141 114.597 115.700 0.063 0.000 2.600 154 S HA 0.400 4.870 4.470 -0.001 0.000 0.265 154 S C 0.309 174.915 174.600 0.010 0.000 1.325 154 S CA -0.415 57.851 58.200 0.110 0.000 1.002 154 S CB 1.600 64.986 63.200 0.309 0.000 0.921 154 S HN 0.143 nan 8.310 nan 0.000 0.554 155 T N 2.006 116.580 114.554 0.034 0.000 2.758 155 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 155 T C -0.583 174.134 174.700 0.028 0.000 0.981 155 T CA -0.552 61.533 62.100 -0.024 0.000 0.965 155 T CB 0.926 69.790 68.868 -0.007 0.000 0.927 155 T HN 0.541 nan 8.240 nan 0.000 0.448 156 V N 3.174 123.033 119.914 -0.092 0.000 2.394 156 V HA 0.692 4.811 4.120 -0.001 0.000 0.282 156 V C 0.744 176.887 176.094 0.082 0.000 1.031 156 V CA -0.695 61.604 62.300 -0.001 0.000 0.881 156 V CB 1.630 33.360 31.823 -0.155 0.000 0.982 156 V HN 1.005 nan 8.190 nan 0.000 0.451 157 G N 5.391 114.273 108.800 0.137 0.000 2.368 157 G HA2 0.714 4.673 3.960 -0.001 0.000 0.320 157 G HA3 0.714 4.673 3.960 -0.001 0.000 0.320 157 G C -0.776 174.230 174.900 0.176 0.000 1.158 157 G CA -0.478 44.721 45.100 0.164 0.000 0.912 157 G HN 0.613 nan 8.290 nan 0.000 0.456 158 I N 2.900 123.590 120.570 0.200 0.000 2.389 158 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 158 I C -0.347 175.878 176.117 0.181 0.000 0.999 158 I CA -0.691 60.704 61.300 0.159 0.000 1.129 158 I CB 2.136 40.207 38.000 0.119 0.000 1.288 158 I HN 0.234 nan 8.210 nan 0.000 0.444 159 I N 5.622 126.268 120.570 0.128 0.000 2.301 159 I HA 0.406 4.575 4.170 -0.001 0.000 0.292 159 I C 0.682 176.859 176.117 0.099 0.000 1.046 159 I CA -0.030 61.340 61.300 0.117 0.000 1.282 159 I CB 0.869 38.905 38.000 0.059 0.000 1.409 159 I HN 0.897 nan 8.210 nan 0.000 0.484 160 G N 5.764 114.652 108.800 0.147 0.000 2.897 160 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.436 160 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.436 160 G C -0.833 174.117 174.900 0.083 0.000 1.079 160 G CA -0.900 44.267 45.100 0.112 0.000 1.090 160 G HN 0.541 nan 8.290 nan 0.000 0.480 161 L N 3.301 124.578 121.223 0.090 0.000 2.783 161 L HA 0.636 4.975 4.340 -0.001 0.000 0.235 161 L C 1.218 178.065 176.870 -0.038 0.000 1.260 161 L CA 0.680 55.502 54.840 -0.028 0.000 1.184 161 L CB -0.106 41.828 42.059 -0.208 0.000 1.472 161 L HN 0.746 nan 8.230 nan 0.000 0.426 162 G N -0.353 108.443 108.800 -0.007 0.000 2.574 162 G HA2 0.199 4.159 3.960 -0.001 0.000 0.248 162 G HA3 0.199 4.159 3.960 -0.001 0.000 0.248 162 G C 0.785 175.681 174.900 -0.006 0.000 1.422 162 G CA -0.419 44.682 45.100 0.001 0.000 1.051 162 G HN 0.221 nan 8.290 nan 0.000 0.560 163 R N -0.903 119.600 120.500 0.005 0.000 2.073 163 R HA -0.007 4.332 4.340 -0.001 0.000 0.234 163 R C 2.517 178.814 176.300 -0.005 0.000 1.134 163 R CA 0.932 57.034 56.100 0.004 0.000 0.952 163 R CB -0.899 29.405 30.300 0.005 0.000 0.850 163 R HN 0.552 nan 8.270 nan 0.000 0.433 164 I N -0.174 120.392 120.570 -0.007 0.000 2.202 164 I HA -0.158 4.011 4.170 -0.001 0.000 0.242 164 I C 2.552 178.644 176.117 -0.042 0.000 1.091 164 I CA 1.517 62.806 61.300 -0.018 0.000 1.368 164 I CB -0.818 37.176 38.000 -0.009 0.000 1.058 164 I HN 0.229 nan 8.210 nan 0.000 0.410 165 G N 0.175 108.946 108.800 -0.047 0.000 2.476 165 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 165 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 165 G C 1.561 176.354 174.900 -0.178 0.000 1.164 165 G CA 0.716 45.764 45.100 -0.087 0.000 0.768 165 G HN 0.409 nan 8.290 nan 0.000 0.560 166 Q N 0.143 119.860 119.800 -0.138 0.000 2.152 166 Q HA -0.063 4.277 4.340 -0.001 0.000 0.206 166 Q C 2.883 178.813 176.000 -0.117 0.000 0.985 166 Q CA 1.516 57.242 55.803 -0.129 0.000 0.863 166 Q CB -0.269 28.539 28.738 0.117 0.000 0.904 166 Q HN 0.515 nan 8.270 nan 0.000 0.422 167 A N -0.001 122.786 122.820 -0.055 0.000 2.067 167 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 167 A C 1.879 179.423 177.584 -0.066 0.000 1.156 167 A CA 0.539 52.562 52.037 -0.023 0.000 0.683 167 A CB -0.251 18.745 19.000 -0.007 0.000 0.808 167 A HN 0.274 nan 8.150 nan 0.000 0.455 168 I N -0.442 120.058 120.570 -0.117 0.000 2.235 168 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 168 I C 2.985 178.999 176.117 -0.172 0.000 1.085 168 I CA 0.888 62.118 61.300 -0.117 0.000 1.378 168 I CB -0.448 37.491 38.000 -0.102 0.000 1.076 168 I HN 0.308 nan 8.210 nan 0.000 0.415 169 A N 1.017 123.604 122.820 -0.388 0.000 1.903 169 A HA -0.309 4.011 4.320 -0.001 0.000 0.219 169 A C 2.448 179.733 177.584 -0.498 0.000 1.191 169 A CA 2.274 53.868 52.037 -0.739 0.000 0.638 169 A CB -0.830 17.041 19.000 -1.881 0.000 0.823 169 A HN 0.375 nan 8.150 nan 0.000 0.451 170 R N -0.631 119.707 120.500 -0.270 0.000 2.096 170 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 170 R C 2.370 178.743 176.300 0.122 0.000 1.127 170 R CA 1.408 57.596 56.100 0.146 0.000 0.968 170 R CB -0.196 30.256 30.300 0.253 0.000 0.861 170 R HN 0.564 nan 8.270 nan 0.000 0.440 171 R N -0.056 120.489 120.500 0.075 0.000 2.115 171 R HA -0.038 4.302 4.340 -0.001 0.000 0.226 171 R C 2.235 178.678 176.300 0.238 0.000 1.100 171 R CA 0.997 57.179 56.100 0.137 0.000 0.980 171 R CB -0.111 30.238 30.300 0.081 0.000 0.875 171 R HN 0.274 nan 8.270 nan 0.000 0.445 172 L N 0.565 121.878 121.223 0.150 0.000 2.270 172 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 172 L C 2.519 179.605 176.870 0.361 0.000 1.104 172 L CA 0.739 55.667 54.840 0.147 0.000 0.804 172 L CB -0.318 41.749 42.059 0.013 0.000 0.937 172 L HN 0.125 nan 8.230 nan 0.000 0.450 173 K N 1.049 121.706 120.400 0.429 0.000 2.052 173 K HA -0.202 4.117 4.320 -0.001 0.000 0.215 173 K C -0.725 176.047 176.600 0.285 0.000 1.053 173 K CA 2.027 58.577 56.287 0.438 0.000 0.934 173 K CB -0.828 31.905 32.500 0.388 0.000 0.717 173 K HN 0.204 nan 8.250 nan 0.000 0.450 174 P HA -0.067 nan 4.420 nan 0.000 0.242 174 P C 0.309 177.620 177.300 0.018 0.000 1.197 174 P CA 0.698 63.853 63.100 0.093 0.000 0.765 174 P CB -0.120 31.585 31.700 0.008 0.000 0.936 175 F N 0.437 120.392 119.950 0.009 0.000 2.802 175 F HA 0.276 4.802 4.527 -0.001 0.000 0.300 175 F C 1.880 177.665 175.800 -0.025 0.000 1.168 175 F CA 1.118 59.104 58.000 -0.023 0.000 1.433 175 F CB -0.711 38.248 39.000 -0.069 0.000 1.115 175 F HN 0.102 nan 8.300 nan 0.000 0.582 176 G N -0.148 108.740 108.800 0.147 0.000 2.138 176 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.193 176 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.193 176 G C 0.015 174.939 174.900 0.040 0.000 0.998 176 G CA -0.185 44.963 45.100 0.081 0.000 0.668 176 G HN 0.074 nan 8.290 nan 0.000 0.516 177 V N 1.306 121.220 119.914 -0.001 0.000 2.584 177 V HA 0.052 4.171 4.120 -0.001 0.000 0.303 177 V C 1.715 177.747 176.094 -0.104 0.000 1.035 177 V CA 1.625 63.832 62.300 -0.155 0.000 1.172 177 V CB 1.512 33.064 31.823 -0.451 0.000 0.896 177 V HN 0.601 nan 8.190 nan 0.000 0.486 178 Q N 4.300 124.046 119.800 -0.090 0.000 2.302 178 Q HA 0.097 4.436 4.340 -0.001 0.000 0.202 178 Q C 0.983 176.971 176.000 -0.020 0.000 0.936 178 Q CA 0.643 56.432 55.803 -0.023 0.000 0.886 178 Q CB 0.444 29.181 28.738 -0.001 0.000 0.986 178 Q HN 0.728 nan 8.270 nan 0.000 0.487 179 R N -0.276 120.151 120.500 -0.123 0.000 2.523 179 R HA 0.309 4.648 4.340 -0.001 0.000 0.278 179 R C -1.979 174.229 176.300 -0.153 0.000 1.150 179 R CA -0.352 55.724 56.100 -0.039 0.000 0.987 179 R CB 0.957 31.259 30.300 0.004 0.000 1.232 179 R HN -0.043 nan 8.270 nan 0.000 0.424 180 F N 5.077 125.092 119.950 0.108 0.000 2.436 180 F HA 0.521 5.048 4.527 -0.001 0.000 0.340 180 F C -0.163 175.733 175.800 0.161 0.000 1.113 180 F CA -0.561 57.504 58.000 0.109 0.000 1.022 180 F CB 1.445 40.500 39.000 0.091 0.000 1.128 180 F HN 0.157 nan 8.300 nan 0.000 0.466 181 L N 3.777 125.199 121.223 0.333 0.000 2.323 181 L HA 0.639 4.978 4.340 -0.001 0.000 0.265 181 L C -1.180 175.918 176.870 0.380 0.000 1.012 181 L CA -1.287 53.730 54.840 0.295 0.000 0.820 181 L CB 2.069 44.206 42.059 0.131 0.000 1.334 181 L HN 0.593 nan 8.230 nan 0.000 0.427 182 Y N -1.272 119.128 120.300 0.166 0.000 2.588 182 Y HA 0.833 5.383 4.550 -0.001 0.000 0.343 182 Y C -0.734 175.280 175.900 0.189 0.000 1.065 182 Y CA -1.049 57.159 58.100 0.179 0.000 1.038 182 Y CB 1.881 40.459 38.460 0.197 0.000 1.297 182 Y HN 0.475 nan 8.280 nan 0.000 0.467 183 T N 0.162 114.842 114.554 0.211 0.000 2.887 183 T HA 0.884 5.234 4.350 -0.001 0.000 0.292 183 T C -0.411 174.537 174.700 0.414 0.000 1.087 183 T CA 0.029 62.223 62.100 0.157 0.000 1.009 183 T CB 1.510 70.324 68.868 -0.090 0.000 1.203 183 T HN 1.652 nan 8.240 nan 0.000 0.518 184 G N 1.064 110.179 108.800 0.525 0.000 2.356 184 G HA2 0.334 4.293 3.960 -0.001 0.000 0.281 184 G HA3 0.334 4.293 3.960 -0.001 0.000 0.281 184 G C -0.483 174.605 174.900 0.314 0.000 1.246 184 G CA -0.404 44.897 45.100 0.334 0.000 0.889 184 G HN 0.591 nan 8.290 nan 0.000 0.486 185 R N -0.272 120.318 120.500 0.151 0.000 2.280 185 R HA 0.390 4.729 4.340 -0.001 0.000 0.195 185 R C 0.569 176.883 176.300 0.023 0.000 0.935 185 R CA 0.968 57.130 56.100 0.103 0.000 1.033 185 R CB 0.115 30.447 30.300 0.053 0.000 0.964 185 R HN 0.597 nan 8.270 nan 0.000 0.489 186 Q N -0.345 119.362 119.800 -0.155 0.000 2.378 186 Q HA 0.351 4.690 4.340 -0.001 0.000 0.262 186 Q C -2.713 172.906 176.000 -0.634 0.000 0.978 186 Q CA -2.041 53.577 55.803 -0.309 0.000 0.918 186 Q CB 1.937 30.595 28.738 -0.133 0.000 1.415 186 Q HN -0.110 nan 8.270 nan 0.000 0.409 187 P HA 0.051 nan 4.420 nan 0.000 0.267 187 P C -1.082 176.129 177.300 -0.149 0.000 1.201 187 P CA 0.123 62.863 63.100 -0.599 0.000 0.775 187 P CB 0.431 31.941 31.700 -0.317 0.000 0.854 188 R N 2.938 123.478 120.500 0.067 0.000 2.681 188 R HA 0.187 4.526 4.340 -0.001 0.000 0.277 188 R C -1.866 174.448 176.300 0.022 0.000 1.563 188 R CA -1.363 54.743 56.100 0.011 0.000 1.673 188 R CB 0.799 31.071 30.300 -0.047 0.000 1.258 188 R HN 0.397 nan 8.270 nan 0.000 0.650 189 P HA -0.238 nan 4.420 nan 0.000 0.215 189 P C 0.874 178.173 177.300 -0.002 0.000 1.163 189 P CA 1.444 64.571 63.100 0.045 0.000 0.894 189 P CB 0.345 32.064 31.700 0.032 0.000 0.791 190 E N -0.199 119.988 120.200 -0.022 0.000 2.085 190 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 190 E C 1.972 178.526 176.600 -0.076 0.000 0.994 190 E CA 1.337 57.709 56.400 -0.046 0.000 0.801 190 E CB -0.285 29.391 29.700 -0.039 0.000 0.743 190 E HN 0.417 nan 8.360 nan 0.000 0.453 191 E N 0.262 120.419 120.200 -0.072 0.000 2.216 191 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 191 E C 1.687 178.234 176.600 -0.089 0.000 0.988 191 E CA 0.858 57.209 56.400 -0.082 0.000 0.834 191 E CB 0.053 29.715 29.700 -0.064 0.000 0.772 191 E HN 0.218 nan 8.360 nan 0.000 0.479 192 A N 0.847 123.608 122.820 -0.098 0.000 2.021 192 A HA 0.202 4.521 4.320 -0.001 0.000 0.216 192 A C 2.273 179.838 177.584 -0.032 0.000 1.163 192 A CA 0.960 52.968 52.037 -0.050 0.000 0.676 192 A CB -0.349 18.615 19.000 -0.059 0.000 0.818 192 A HN 0.259 nan 8.150 nan 0.000 0.453 193 A N 0.012 122.777 122.820 -0.092 0.000 1.972 193 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 193 A C 1.917 179.372 177.584 -0.214 0.000 1.169 193 A CA 1.644 53.623 52.037 -0.097 0.000 0.635 193 A CB -0.490 18.467 19.000 -0.071 0.000 0.810 193 A HN 0.639 nan 8.150 nan 0.000 0.446 194 E N -1.278 118.646 120.200 -0.460 0.000 2.209 194 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 194 E C 0.524 176.706 176.600 -0.695 0.000 0.993 194 E CA 1.263 57.246 56.400 -0.696 0.000 0.819 194 E CB -0.094 28.938 29.700 -1.114 0.000 0.745 194 E HN 0.699 nan 8.360 nan 0.000 0.477 195 F N -0.465 119.406 119.950 -0.131 0.000 2.706 195 F HA 0.282 4.808 4.527 -0.001 0.000 0.313 195 F C 0.559 176.367 175.800 0.014 0.000 1.096 195 F CA -0.254 57.638 58.000 -0.180 0.000 1.219 195 F CB 0.198 38.876 39.000 -0.538 0.000 1.051 195 F HN -0.161 nan 8.300 nan 0.000 0.568 196 Q N 0.492 120.374 119.800 0.138 0.000 2.437 196 Q HA -0.228 4.112 4.340 -0.001 0.000 0.274 196 Q C 0.510 176.668 176.000 0.263 0.000 1.165 196 Q CA 0.277 56.183 55.803 0.172 0.000 0.925 196 Q CB -1.195 27.639 28.738 0.161 0.000 1.327 196 Q HN 0.475 nan 8.270 nan 0.000 0.505 197 A N 1.123 124.127 122.820 0.307 0.000 2.483 197 A HA 0.222 4.541 4.320 -0.001 0.000 0.238 197 A C 0.231 178.104 177.584 0.481 0.000 1.070 197 A CA 0.397 52.680 52.037 0.410 0.000 0.770 197 A CB 0.392 19.596 19.000 0.341 0.000 1.008 197 A HN 0.367 nan 8.150 nan 0.000 0.497 198 E N 1.706 122.180 120.200 0.457 0.000 2.129 198 E HA 0.420 4.769 4.350 -0.001 0.000 0.268 198 E C -1.243 175.417 176.600 0.100 0.000 0.900 198 E CA -0.630 55.942 56.400 0.286 0.000 0.755 198 E CB 0.625 30.425 29.700 0.167 0.000 1.117 198 E HN 0.485 nan 8.360 nan 0.000 0.410 199 F N 5.202 124.987 119.950 -0.274 0.000 2.543 199 F HA 0.310 4.836 4.527 -0.001 0.000 0.375 199 F C -0.844 174.762 175.800 -0.323 0.000 1.075 199 F CA 0.116 57.677 58.000 -0.732 0.000 1.225 199 F CB 0.702 39.380 39.000 -0.537 0.000 1.099 199 F HN 0.277 nan 8.300 nan 0.000 0.561 200 V N 5.084 124.430 119.914 -0.948 0.000 3.159 200 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 200 V C -0.740 174.908 176.094 -0.744 0.000 1.190 200 V CA -0.376 61.537 62.300 -0.645 0.000 1.037 200 V CB 2.611 34.265 31.823 -0.281 0.000 1.060 200 V HN 0.958 nan 8.190 nan 0.000 0.437 201 S N 1.630 117.066 115.700 -0.441 0.000 2.603 201 S HA 0.168 4.638 4.470 -0.001 0.000 0.268 201 S C 1.092 175.594 174.600 -0.164 0.000 1.317 201 S CA 0.470 58.492 58.200 -0.298 0.000 1.012 201 S CB 1.252 64.346 63.200 -0.177 0.000 0.926 201 S HN 0.860 nan 8.310 nan 0.000 0.539 202 T N 2.808 117.315 114.554 -0.078 0.000 2.665 202 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 202 T C -0.928 173.820 174.700 0.080 0.000 1.035 202 T CA 1.841 63.971 62.100 0.050 0.000 1.151 202 T CB -1.744 67.160 68.868 0.060 0.000 0.862 202 T HN 0.581 nan 8.240 nan 0.000 0.438 203 P HA -0.071 nan 4.420 nan 0.000 0.215 203 P C 1.670 178.932 177.300 -0.064 0.000 1.157 203 P CA 0.968 64.052 63.100 -0.028 0.000 0.868 203 P CB -0.035 31.642 31.700 -0.039 0.000 0.788 204 E N -0.702 119.456 120.200 -0.070 0.000 2.110 204 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 204 E C 2.017 178.578 176.600 -0.065 0.000 0.988 204 E CA 0.833 57.187 56.400 -0.076 0.000 0.804 204 E CB -0.931 28.715 29.700 -0.090 0.000 0.745 204 E HN 0.180 nan 8.360 nan 0.000 0.458 205 L N 0.860 122.058 121.223 -0.042 0.000 1.989 205 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 205 L C 2.327 179.181 176.870 -0.026 0.000 1.071 205 L CA 2.229 57.072 54.840 0.005 0.000 0.749 205 L CB -0.498 41.611 42.059 0.085 0.000 0.890 205 L HN 0.067 nan 8.230 nan 0.000 0.431 206 A N -0.824 121.932 122.820 -0.106 0.000 1.902 206 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 206 A C 2.404 179.849 177.584 -0.232 0.000 1.181 206 A CA 1.750 53.584 52.037 -0.338 0.000 0.623 206 A CB -1.116 17.410 19.000 -0.790 0.000 0.818 206 A HN 0.574 nan 8.150 nan 0.000 0.443 207 A N -1.253 121.467 122.820 -0.167 0.000 1.930 207 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 207 A C 2.090 179.615 177.584 -0.099 0.000 1.175 207 A CA 1.548 53.508 52.037 -0.128 0.000 0.627 207 A CB -0.298 18.642 19.000 -0.100 0.000 0.815 207 A HN 0.526 nan 8.150 nan 0.000 0.443 208 Q N 0.031 119.785 119.800 -0.076 0.000 2.376 208 Q HA 0.138 4.477 4.340 -0.001 0.000 0.206 208 Q C 0.192 176.165 176.000 -0.046 0.000 0.921 208 Q CA 0.278 56.050 55.803 -0.052 0.000 0.911 208 Q CB 0.119 28.837 28.738 -0.032 0.000 1.032 208 Q HN 0.526 nan 8.270 nan 0.000 0.510 209 S N 1.715 117.388 115.700 -0.045 0.000 2.562 209 S HA 0.141 4.610 4.470 -0.001 0.000 0.275 209 S C 0.478 175.033 174.600 -0.075 0.000 1.281 209 S CA -0.521 57.668 58.200 -0.018 0.000 1.045 209 S CB 1.118 64.339 63.200 0.035 0.000 0.962 209 S HN 0.129 nan 8.310 nan 0.000 0.503 210 D N 0.424 120.782 120.400 -0.070 0.000 2.305 210 D HA 0.147 4.786 4.640 -0.001 0.000 0.206 210 D C -0.494 175.481 176.300 -0.543 0.000 0.974 210 D CA 1.039 54.868 54.000 -0.285 0.000 0.871 210 D CB 0.223 40.896 40.800 -0.212 0.000 0.947 210 D HN 0.366 nan 8.370 nan 0.000 0.516 211 F N 0.144 120.072 119.950 -0.036 0.000 2.581 211 F HA 0.469 4.995 4.527 -0.001 0.000 0.311 211 F C -0.331 175.483 175.800 0.023 0.000 1.113 211 F CA -0.849 57.143 58.000 -0.014 0.000 0.935 211 F CB 2.034 41.006 39.000 -0.048 0.000 1.232 211 F HN -0.376 nan 8.300 nan 0.000 0.445 212 I N 3.277 123.983 120.570 0.227 0.000 2.447 212 I HA 0.559 4.729 4.170 -0.001 0.000 0.287 212 I C -1.315 174.852 176.117 0.083 0.000 1.023 212 I CA -0.832 60.595 61.300 0.213 0.000 1.083 212 I CB 2.001 40.221 38.000 0.368 0.000 1.245 212 I HN 0.245 nan 8.210 nan 0.000 0.434 213 V N 7.056 126.999 119.914 0.048 0.000 2.444 213 V HA 0.374 4.493 4.120 -0.001 0.000 0.294 213 V C -0.236 175.828 176.094 -0.050 0.000 1.022 213 V CA -0.772 61.496 62.300 -0.054 0.000 0.850 213 V CB 1.897 33.702 31.823 -0.030 0.000 0.992 213 V HN 0.347 nan 8.190 nan 0.000 0.426 214 V N 4.154 123.986 119.914 -0.138 0.000 2.333 214 V HA 0.659 4.778 4.120 -0.001 0.000 0.274 214 V C 0.668 176.723 176.094 -0.064 0.000 1.028 214 V CA -0.003 62.247 62.300 -0.083 0.000 0.851 214 V CB 1.202 32.961 31.823 -0.107 0.000 1.000 214 V HN 1.005 nan 8.190 nan 0.000 0.456 215 A N 4.459 127.264 122.820 -0.024 0.000 3.253 215 A HA 0.589 4.908 4.320 -0.001 0.000 0.290 215 A C 0.131 177.719 177.584 0.008 0.000 0.950 215 A CA -0.306 51.722 52.037 -0.015 0.000 0.986 215 A CB 0.052 19.040 19.000 -0.019 0.000 1.104 215 A HN 0.925 nan 8.150 nan 0.000 0.481 216 C N -0.997 118.309 119.300 0.010 0.000 2.771 216 C HA 0.907 5.366 4.460 -0.001 0.000 0.333 216 C C 0.503 175.507 174.990 0.024 0.000 1.267 216 C CA -0.672 58.361 59.018 0.024 0.000 1.721 216 C CB 1.088 28.844 27.740 0.026 0.000 2.222 216 C HN 0.508 nan 8.230 nan 0.000 0.485 217 S N 0.663 116.382 115.700 0.031 0.000 2.592 217 S HA 0.442 4.912 4.470 -0.001 0.000 0.271 217 S C -0.412 174.202 174.600 0.023 0.000 1.326 217 S CA -0.463 57.757 58.200 0.034 0.000 1.024 217 S CB 0.628 63.850 63.200 0.036 0.000 0.921 217 S HN 0.892 nan 8.310 nan 0.000 0.527 218 L N 3.207 124.445 121.223 0.025 0.000 2.278 218 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 218 L C 0.100 176.979 176.870 0.015 0.000 1.072 218 L CA 0.497 55.347 54.840 0.016 0.000 0.819 218 L CB -0.214 41.855 42.059 0.017 0.000 1.176 218 L HN 0.919 nan 8.230 nan 0.000 0.435 219 T N 2.228 116.787 114.554 0.009 0.000 2.883 219 T HA 0.562 4.911 4.350 -0.001 0.000 0.296 219 T C -2.122 172.579 174.700 0.003 0.000 1.117 219 T CA -1.651 60.453 62.100 0.007 0.000 1.006 219 T CB 1.358 70.231 68.868 0.007 0.000 1.191 219 T HN 0.259 nan 8.240 nan 0.000 0.508 220 P HA -0.240 nan 4.420 nan 0.000 0.222 220 P C 1.583 178.882 177.300 -0.003 0.000 1.157 220 P CA 2.222 65.323 63.100 0.000 0.000 0.905 220 P CB -0.395 31.306 31.700 0.001 0.000 0.792 221 A N -1.296 121.524 122.820 -0.001 0.000 2.121 221 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 221 A C 1.999 179.575 177.584 -0.013 0.000 1.154 221 A CA 2.101 54.136 52.037 -0.003 0.000 0.679 221 A CB -1.352 17.652 19.000 0.006 0.000 0.795 221 A HN 0.412 nan 8.150 nan 0.000 0.458 222 T N -2.988 111.558 114.554 -0.013 0.000 2.985 222 T HA 0.166 4.515 4.350 -0.001 0.000 0.254 222 T C 0.565 175.247 174.700 -0.031 0.000 1.021 222 T CA 0.281 62.365 62.100 -0.026 0.000 0.957 222 T CB -0.322 68.537 68.868 -0.015 0.000 1.047 222 T HN 0.505 nan 8.240 nan 0.000 0.511 223 E N 1.556 121.745 120.200 -0.019 0.000 2.480 223 E HA 0.335 4.685 4.350 -0.001 0.000 0.258 223 E C 1.189 177.774 176.600 -0.025 0.000 0.984 223 E CA 0.711 57.102 56.400 -0.015 0.000 0.930 223 E CB -0.494 29.202 29.700 -0.006 0.000 0.936 223 E HN 0.553 nan 8.360 nan 0.000 0.466 224 G N 4.664 113.450 108.800 -0.024 0.000 2.153 224 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 224 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 224 G C 0.603 175.457 174.900 -0.076 0.000 0.994 224 G CA 0.250 45.333 45.100 -0.029 0.000 0.698 224 G HN 0.577 nan 8.290 nan 0.000 0.521 225 L N -0.144 121.013 121.223 -0.109 0.000 1.994 225 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 225 L C 1.643 178.301 176.870 -0.352 0.000 1.071 225 L CA 2.094 56.820 54.840 -0.190 0.000 0.745 225 L CB -0.706 41.243 42.059 -0.182 0.000 0.892 225 L HN 0.441 nan 8.230 nan 0.000 0.431 226 C N 2.668 121.735 119.300 -0.389 0.000 2.305 226 C HA 0.173 4.633 4.460 -0.001 0.000 0.378 226 C C 0.727 175.426 174.990 -0.484 0.000 1.047 226 C CA -1.053 57.576 59.018 -0.648 0.000 1.385 226 C CB -2.137 25.357 27.740 -0.410 0.000 1.825 226 C HN 0.561 nan 8.230 nan 0.000 0.508 227 N N 1.569 120.004 118.700 -0.440 0.000 3.100 227 N HA 0.255 4.994 4.740 -0.001 0.000 0.344 227 N C 0.858 176.291 175.510 -0.129 0.000 1.413 227 N CA -0.976 51.980 53.050 -0.157 0.000 0.752 227 N CB 0.388 38.836 38.487 -0.065 0.000 1.519 227 N HN 0.261 nan 8.380 nan 0.000 0.620 228 K N -0.529 119.905 120.400 0.057 0.000 2.032 228 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 228 K C 0.625 177.246 176.600 0.036 0.000 1.048 228 K CA 1.784 58.138 56.287 0.111 0.000 0.927 228 K CB -0.241 32.305 32.500 0.077 0.000 0.712 228 K HN 0.425 nan 8.250 nan 0.000 0.441 229 D N -0.173 120.223 120.400 -0.007 0.000 2.144 229 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 229 D C 1.707 177.973 176.300 -0.056 0.000 0.978 229 D CA 0.843 54.829 54.000 -0.023 0.000 0.833 229 D CB -0.163 40.628 40.800 -0.015 0.000 0.961 229 D HN 0.215 nan 8.370 nan 0.000 0.470 230 F N 0.682 120.469 119.950 -0.271 0.000 2.075 230 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 230 F C 2.006 177.598 175.800 -0.347 0.000 1.113 230 F CA 1.375 59.151 58.000 -0.373 0.000 1.218 230 F CB -0.200 38.446 39.000 -0.590 0.000 0.984 230 F HN -0.177 nan 8.300 nan 0.000 0.472 231 F N 0.691 120.592 119.950 -0.082 0.000 2.234 231 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 231 F C 2.490 178.171 175.800 -0.199 0.000 1.087 231 F CA 1.139 59.022 58.000 -0.196 0.000 1.340 231 F CB -1.339 37.575 39.000 -0.143 0.000 1.031 231 F HN 0.068 nan 8.300 nan 0.000 0.500 232 Q N 0.617 120.420 119.800 0.004 0.000 2.096 232 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 232 Q C 1.009 176.946 176.000 -0.105 0.000 0.982 232 Q CA 1.153 56.930 55.803 -0.042 0.000 0.850 232 Q CB -0.224 28.495 28.738 -0.031 0.000 0.901 232 Q HN 0.400 nan 8.270 nan 0.000 0.422 236 E N -0.025 120.078 120.200 -0.162 0.000 2.478 236 E HA -0.092 4.257 4.350 -0.001 0.000 0.198 236 E C 0.537 176.995 176.600 -0.237 0.000 1.046 236 E CA 1.369 57.672 56.400 -0.161 0.000 0.870 236 E CB -0.131 29.501 29.700 -0.114 0.000 0.818 236 E HN 0.599 nan 8.360 nan 0.000 0.527 237 T N -1.816 112.527 114.554 -0.352 0.000 3.122 237 T HA 0.516 4.865 4.350 -0.001 0.000 0.250 237 T C 0.559 174.829 174.700 -0.717 0.000 1.067 237 T CA -0.115 61.572 62.100 -0.688 0.000 0.966 237 T CB 0.552 68.926 68.868 -0.823 0.000 1.002 237 T HN 0.283 nan 8.240 nan 0.000 0.542 238 A N 0.879 123.438 122.820 -0.434 0.000 2.282 238 A HA 0.767 5.086 4.320 -0.001 0.000 0.319 238 A C -0.429 176.989 177.584 -0.277 0.000 1.121 238 A CA -0.682 51.116 52.037 -0.398 0.000 0.836 238 A CB 1.290 20.135 19.000 -0.258 0.000 1.146 238 A HN 0.303 nan 8.150 nan 0.000 0.494 239 V N 1.216 120.963 119.914 -0.277 0.000 2.495 239 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 239 V C -1.041 175.136 176.094 0.138 0.000 1.031 239 V CA -0.279 61.982 62.300 -0.065 0.000 0.871 239 V CB 1.351 33.134 31.823 -0.066 0.000 0.988 239 V HN 0.765 nan 8.190 nan 0.000 0.432 240 F N 6.342 126.316 119.950 0.041 0.000 2.426 240 F HA 0.727 5.254 4.527 -0.001 0.000 0.348 240 F C -0.722 175.141 175.800 0.105 0.000 1.124 240 F CA -0.722 57.351 58.000 0.121 0.000 1.008 240 F CB 0.911 40.021 39.000 0.183 0.000 1.139 240 F HN 0.236 nan 8.300 nan 0.000 0.452 241 I N 5.375 125.647 120.570 -0.498 0.000 2.465 241 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 241 I C -1.009 174.717 176.117 -0.652 0.000 1.014 241 I CA -0.746 60.295 61.300 -0.432 0.000 1.093 241 I CB 1.602 39.497 38.000 -0.174 0.000 1.267 241 I HN 0.573 nan 8.210 nan 0.000 0.431 242 N N 5.582 124.014 118.700 -0.447 0.000 2.399 242 N HA 0.478 5.217 4.740 -0.001 0.000 0.284 242 N C -0.204 175.204 175.510 -0.169 0.000 1.025 242 N CA -0.489 52.373 53.050 -0.312 0.000 0.885 242 N CB 1.494 39.863 38.487 -0.198 0.000 1.339 242 N HN 0.534 nan 8.380 nan 0.000 0.487 243 I N 0.177 120.667 120.570 -0.134 0.000 4.050 243 I HA 0.481 4.651 4.170 -0.001 0.000 0.327 243 I C 0.601 176.671 176.117 -0.078 0.000 1.473 243 I CA -0.074 61.167 61.300 -0.098 0.000 1.124 243 I CB 0.273 38.234 38.000 -0.064 0.000 1.129 243 I HN 0.137 nan 8.210 nan 0.000 0.428 244 S N 0.922 116.577 115.700 -0.075 0.000 2.349 244 S HA 0.448 4.917 4.470 -0.001 0.000 0.167 244 S C 0.629 175.195 174.600 -0.055 0.000 1.027 244 S CA 0.144 58.320 58.200 -0.040 0.000 1.284 244 S CB 0.079 63.265 63.200 -0.024 0.000 0.774 244 S HN 0.274 nan 8.310 nan 0.000 0.448 245 R N -0.219 120.253 120.500 -0.046 0.000 2.771 245 R HA 0.434 4.774 4.340 -0.001 0.000 0.274 245 R C 1.109 177.383 176.300 -0.044 0.000 0.987 245 R CA -0.223 55.845 56.100 -0.054 0.000 0.908 245 R CB 0.811 31.104 30.300 -0.011 0.000 1.213 245 R HN 0.530 nan 8.270 nan 0.000 0.468 246 G N 0.940 109.705 108.800 -0.058 0.000 2.513 246 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 246 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 246 G C 0.441 175.344 174.900 0.005 0.000 1.160 246 G CA 0.974 46.056 45.100 -0.030 0.000 0.767 246 G HN 0.522 nan 8.290 nan 0.000 0.571 247 D N -0.099 120.301 120.400 -0.001 0.000 2.378 247 D HA 0.039 4.678 4.640 -0.001 0.000 0.227 247 D C 2.408 178.715 176.300 0.012 0.000 1.012 247 D CA 0.005 54.009 54.000 0.008 0.000 0.905 247 D CB 0.175 40.975 40.800 -0.001 0.000 0.895 247 D HN 0.251 nan 8.370 nan 0.000 0.532 248 V N -0.066 119.857 119.914 0.016 0.000 2.667 248 V HA -0.072 4.047 4.120 -0.001 0.000 0.252 248 V C 1.081 177.192 176.094 0.027 0.000 1.065 248 V CA 0.698 63.005 62.300 0.010 0.000 1.083 248 V CB -0.044 31.785 31.823 0.010 0.000 0.692 248 V HN -0.011 nan 8.190 nan 0.000 0.468 249 V N 0.759 120.724 119.914 0.084 0.000 2.612 249 V HA 0.315 4.434 4.120 -0.001 0.000 0.301 249 V C 0.110 176.272 176.094 0.114 0.000 1.046 249 V CA -0.796 61.591 62.300 0.144 0.000 0.946 249 V CB 1.690 33.673 31.823 0.266 0.000 1.003 249 V HN 0.369 nan 8.190 nan 0.000 0.459 250 N N 2.794 121.577 118.700 0.139 0.000 2.437 250 N HA 0.157 4.896 4.740 -0.001 0.000 0.243 250 N C 0.813 176.426 175.510 0.172 0.000 1.041 250 N CA 0.056 53.185 53.050 0.132 0.000 0.940 250 N CB 1.403 39.962 38.487 0.120 0.000 1.133 250 N HN 0.703 nan 8.380 nan 0.000 0.506 251 Q N 1.719 121.600 119.800 0.135 0.000 2.124 251 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 251 Q C 0.556 176.654 176.000 0.163 0.000 0.977 251 Q CA 1.381 57.270 55.803 0.143 0.000 0.850 251 Q CB 0.168 28.986 28.738 0.134 0.000 0.901 251 Q HN 0.594 nan 8.270 nan 0.000 0.429 252 D N 0.357 120.843 120.400 0.143 0.000 2.117 252 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 252 D C 1.281 177.675 176.300 0.156 0.000 0.987 252 D CA 1.011 55.100 54.000 0.148 0.000 0.829 252 D CB -0.012 40.846 40.800 0.097 0.000 0.961 252 D HN 0.149 nan 8.370 nan 0.000 0.460 253 D N -0.212 120.274 120.400 0.143 0.000 2.117 253 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 253 D C 2.141 178.450 176.300 0.016 0.000 0.987 253 D CA 0.382 54.474 54.000 0.153 0.000 0.829 253 D CB -0.411 40.552 40.800 0.271 0.000 0.961 253 D HN 0.200 nan 8.370 nan 0.000 0.460 254 L N 0.220 121.393 121.223 -0.084 0.000 2.012 254 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 254 L C 2.314 179.021 176.870 -0.272 0.000 1.073 254 L CA 1.639 56.159 54.840 -0.533 0.000 0.748 254 L CB -1.058 40.779 42.059 -0.370 0.000 0.891 254 L HN 0.091 nan 8.230 nan 0.000 0.431 255 Y N -0.344 119.873 120.300 -0.140 0.000 2.081 255 Y HA -0.346 4.204 4.550 -0.001 0.000 0.280 255 Y C 2.788 178.628 175.900 -0.100 0.000 1.163 255 Y CA 2.372 60.420 58.100 -0.085 0.000 1.135 255 Y CB -0.353 38.091 38.460 -0.026 0.000 0.970 255 Y HN 0.352 nan 8.280 nan 0.000 0.498 256 Q N 0.639 120.302 119.800 -0.229 0.000 2.096 256 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 256 Q C 2.420 178.265 176.000 -0.258 0.000 0.982 256 Q CA 1.677 57.325 55.803 -0.257 0.000 0.850 256 Q CB -0.545 28.161 28.738 -0.053 0.000 0.901 256 Q HN 0.660 nan 8.270 nan 0.000 0.422 257 A N 0.541 123.213 122.820 -0.247 0.000 1.902 257 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 257 A C 2.244 179.669 177.584 -0.265 0.000 1.181 257 A CA 1.183 53.070 52.037 -0.249 0.000 0.623 257 A CB -0.648 18.122 19.000 -0.383 0.000 0.818 257 A HN 0.401 nan 8.150 nan 0.000 0.443 258 L N -1.154 119.879 121.223 -0.316 0.000 2.109 258 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 258 L C 3.020 179.741 176.870 -0.249 0.000 1.086 258 L CA 0.910 55.598 54.840 -0.254 0.000 0.760 258 L CB -0.395 41.532 42.059 -0.220 0.000 0.910 258 L HN 0.436 nan 8.230 nan 0.000 0.437 259 A N -0.256 122.344 122.820 -0.366 0.000 1.930 259 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 259 A C 2.381 179.840 177.584 -0.209 0.000 1.176 259 A CA 1.578 53.412 52.037 -0.338 0.000 0.632 259 A CB -0.366 18.298 19.000 -0.561 0.000 0.819 259 A HN 0.472 nan 8.150 nan 0.000 0.445 260 S N -2.119 113.467 115.700 -0.191 0.000 2.524 260 S HA 0.394 4.863 4.470 -0.001 0.000 0.216 260 S C 1.332 175.871 174.600 -0.103 0.000 0.987 260 S CA 0.850 58.974 58.200 -0.126 0.000 0.909 260 S CB -0.008 63.126 63.200 -0.110 0.000 0.781 260 S HN 1.831 nan 8.310 nan 0.000 0.521 261 G N 2.047 110.777 108.800 -0.116 0.000 2.132 261 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.228 261 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.228 261 G C 0.771 175.613 174.900 -0.095 0.000 1.000 261 G CA 0.254 45.297 45.100 -0.095 0.000 0.693 261 G HN 0.332 nan 8.290 nan 0.000 0.515 262 K N -0.276 120.061 120.400 -0.105 0.000 2.103 262 K HA 0.032 4.351 4.320 -0.001 0.000 0.207 262 K C 1.672 178.210 176.600 -0.105 0.000 1.048 262 K CA 1.868 58.099 56.287 -0.092 0.000 0.930 262 K CB -0.239 32.217 32.500 -0.074 0.000 0.716 262 K HN 0.993 nan 8.250 nan 0.000 0.444 263 I N -5.813 114.681 120.570 -0.126 0.000 3.042 263 I HA 0.482 4.651 4.170 -0.001 0.000 0.310 263 I C 0.727 176.770 176.117 -0.122 0.000 1.117 263 I CA -0.812 60.411 61.300 -0.129 0.000 1.003 263 I CB 2.055 39.988 38.000 -0.112 0.000 1.228 263 I HN -0.252 nan 8.210 nan 0.000 0.443 264 A N 2.561 125.302 122.820 -0.131 0.000 1.930 264 A HA 0.729 5.048 4.320 -0.001 0.000 0.215 264 A C 1.067 178.630 177.584 -0.034 0.000 1.176 264 A CA 1.199 53.187 52.037 -0.082 0.000 0.632 264 A CB -0.331 18.590 19.000 -0.133 0.000 0.819 264 A HN 1.338 nan 8.150 nan 0.000 0.445 265 A N -2.790 120.011 122.820 -0.032 0.000 2.566 265 A HA 0.705 5.024 4.320 -0.001 0.000 0.290 265 A C -0.819 176.792 177.584 0.046 0.000 1.071 265 A CA 0.016 52.055 52.037 0.002 0.000 0.658 265 A CB -0.019 18.997 19.000 0.026 0.000 1.285 265 A HN 1.708 nan 8.150 nan 0.000 0.427 266 A N -0.657 122.201 122.820 0.063 0.000 2.498 266 A HA 0.927 5.247 4.320 -0.001 0.000 0.298 266 A C -0.147 177.493 177.584 0.093 0.000 1.075 266 A CA -0.182 51.941 52.037 0.144 0.000 0.714 266 A CB 1.771 20.902 19.000 0.218 0.000 1.299 266 A HN 2.396 nan 8.150 nan 0.000 0.407 267 G N 0.635 109.480 108.800 0.075 0.000 2.737 267 G HA2 0.574 4.533 3.960 -0.001 0.000 0.290 267 G HA3 0.574 4.533 3.960 -0.001 0.000 0.290 267 G C -1.199 173.692 174.900 -0.015 0.000 1.482 267 G CA -0.338 44.774 45.100 0.020 0.000 1.017 267 G HN 0.620 nan 8.290 nan 0.000 0.529 268 L N 1.940 123.162 121.223 -0.002 0.000 2.313 268 L HA 0.389 4.728 4.340 -0.001 0.000 0.283 268 L C 0.450 177.291 176.870 -0.049 0.000 1.013 268 L CA -0.769 54.056 54.840 -0.024 0.000 0.816 268 L CB 2.349 44.417 42.059 0.014 0.000 1.236 268 L HN 0.563 nan 8.230 nan 0.000 0.419 269 D N 1.594 121.945 120.400 -0.082 0.000 2.354 269 D HA 0.060 4.699 4.640 -0.001 0.000 0.209 269 D C -0.031 176.151 176.300 -0.197 0.000 1.015 269 D CA 0.378 54.322 54.000 -0.094 0.000 0.867 269 D CB 0.685 41.442 40.800 -0.071 0.000 0.933 269 D HN 0.246 nan 8.370 nan 0.000 0.520 270 V N -2.022 117.762 119.914 -0.217 0.000 2.925 270 V HA 0.851 4.970 4.120 -0.001 0.000 0.311 270 V C -0.295 175.709 176.094 -0.150 0.000 1.104 270 V CA -0.290 61.826 62.300 -0.306 0.000 0.954 270 V CB 1.461 33.031 31.823 -0.421 0.000 1.022 270 V HN 0.095 nan 8.190 nan 0.000 0.427 271 T N -0.016 114.462 114.554 -0.127 0.000 2.778 271 T HA 0.772 5.121 4.350 -0.001 0.000 0.293 271 T C -0.526 174.129 174.700 -0.075 0.000 1.144 271 T CA -0.542 61.503 62.100 -0.092 0.000 1.010 271 T CB 1.850 70.645 68.868 -0.122 0.000 1.325 271 T HN 1.168 nan 8.240 nan 0.000 0.515 272 S N 2.493 118.149 115.700 -0.073 0.000 2.659 272 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 272 S C -2.595 171.970 174.600 -0.057 0.000 1.114 272 S CA -0.919 57.253 58.200 -0.047 0.000 1.063 272 S CB 1.335 64.525 63.200 -0.017 0.000 0.996 272 S HN 0.816 nan 8.310 nan 0.000 0.478 273 P HA 0.452 nan 4.420 nan 0.000 0.306 273 P C -0.985 176.292 177.300 -0.039 0.000 1.309 273 P CA -0.696 62.386 63.100 -0.031 0.000 0.759 273 P CB 0.760 32.453 31.700 -0.013 0.000 1.314 274 E N 0.205 120.395 120.200 -0.018 0.000 2.165 274 E HA 0.386 4.735 4.350 -0.001 0.000 0.266 274 E C -1.872 174.733 176.600 0.008 0.000 0.889 274 E CA -1.598 54.801 56.400 -0.002 0.000 0.756 274 E CB 0.825 30.543 29.700 0.030 0.000 1.131 274 E HN 0.432 nan 8.360 nan 0.000 0.411 275 P HA 0.215 nan 4.420 nan 0.000 0.278 275 P C -0.694 176.593 177.300 -0.020 0.000 1.258 275 P CA -0.797 62.303 63.100 -0.000 0.000 0.811 275 P CB 0.791 32.497 31.700 0.010 0.000 1.063 276 L N 2.828 124.024 121.223 -0.045 0.000 2.416 276 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 276 L C -2.156 174.700 176.870 -0.023 0.000 1.161 276 L CA -1.515 53.273 54.840 -0.087 0.000 0.845 276 L CB -0.465 41.503 42.059 -0.152 0.000 1.119 276 L HN 0.318 nan 8.230 nan 0.000 0.464 277 P HA 0.191 nan 4.420 nan 0.000 0.272 277 P C 0.428 177.765 177.300 0.062 0.000 1.223 277 P CA -0.278 62.853 63.100 0.051 0.000 0.784 277 P CB 0.428 32.175 31.700 0.079 0.000 0.923 278 T N -2.270 112.309 114.554 0.043 0.000 2.962 278 T HA -0.132 4.217 4.350 -0.001 0.000 0.270 278 T C 0.947 175.673 174.700 0.044 0.000 1.088 278 T CA 0.918 63.041 62.100 0.039 0.000 1.127 278 T CB -0.847 68.037 68.868 0.026 0.000 0.883 278 T HN 0.460 nan 8.240 nan 0.000 0.493 279 N N 0.557 119.281 118.700 0.040 0.000 2.322 279 N HA -0.019 4.720 4.740 -0.001 0.000 0.216 279 N C 0.072 175.583 175.510 0.002 0.000 1.144 279 N CA -0.392 52.668 53.050 0.016 0.000 0.830 279 N CB -0.907 37.577 38.487 -0.005 0.000 1.034 279 N HN 0.528 nan 8.380 nan 0.000 0.484 280 H N 1.528 120.569 119.070 -0.048 0.000 2.732 280 H HA 0.101 4.657 4.556 -0.001 0.000 0.351 280 H C -1.442 173.815 175.328 -0.118 0.000 1.090 280 H CA -1.021 54.979 56.048 -0.081 0.000 1.431 280 H CB 1.593 31.320 29.762 -0.058 0.000 1.447 280 H HN -0.075 nan 8.280 nan 0.000 0.582 281 P HA -0.199 nan 4.420 nan 0.000 0.216 281 P C 1.910 179.144 177.300 -0.109 0.000 1.157 281 P CA 1.126 63.909 63.100 -0.529 0.000 0.880 281 P CB 0.184 31.132 31.700 -1.253 0.000 0.791 282 L N -1.696 119.628 121.223 0.168 0.000 2.189 282 L HA -0.180 4.160 4.340 -0.001 0.000 0.214 282 L C 2.100 179.078 176.870 0.180 0.000 1.097 282 L CA 1.256 56.266 54.840 0.285 0.000 0.764 282 L CB -0.628 41.597 42.059 0.276 0.000 0.900 282 L HN 0.052 nan 8.230 nan 0.000 0.436 283 L N -0.802 120.508 121.223 0.145 0.000 2.591 283 L HA -0.032 4.308 4.340 -0.001 0.000 0.228 283 L C 2.181 179.095 176.870 0.074 0.000 1.133 283 L CA 0.620 55.514 54.840 0.090 0.000 0.880 283 L CB -0.259 41.845 42.059 0.074 0.000 1.033 283 L HN 0.338 nan 8.230 nan 0.000 0.450 284 T N -2.864 111.742 114.554 0.086 0.000 3.129 284 T HA 0.173 4.522 4.350 -0.001 0.000 0.251 284 T C 0.583 175.337 174.700 0.091 0.000 1.117 284 T CA -0.040 62.107 62.100 0.079 0.000 1.034 284 T CB -0.148 68.766 68.868 0.077 0.000 0.968 284 T HN 0.048 nan 8.240 nan 0.000 0.526 285 L N 2.377 123.661 121.223 0.102 0.000 2.272 285 L HA 0.455 4.795 4.340 -0.001 0.000 0.289 285 L C 1.486 178.379 176.870 0.038 0.000 1.032 285 L CA -0.915 53.968 54.840 0.072 0.000 0.810 285 L CB 1.714 43.823 42.059 0.084 0.000 1.205 285 L HN 0.216 nan 8.230 nan 0.000 0.422 286 K N 1.663 122.074 120.400 0.019 0.000 2.504 286 K HA -0.085 4.234 4.320 -0.001 0.000 0.195 286 K C 0.665 177.264 176.600 -0.003 0.000 1.036 286 K CA 1.025 57.315 56.287 0.006 0.000 0.984 286 K CB 0.021 32.521 32.500 -0.000 0.000 0.788 286 K HN 0.666 nan 8.250 nan 0.000 0.488 287 N N 0.444 119.142 118.700 -0.003 0.000 2.234 287 N HA 0.013 4.752 4.740 -0.001 0.000 0.227 287 N C -1.093 174.420 175.510 0.004 0.000 1.151 287 N CA -0.527 52.519 53.050 -0.006 0.000 0.865 287 N CB -0.081 38.396 38.487 -0.017 0.000 1.066 287 N HN 0.151 nan 8.380 nan 0.000 0.515 288 C N 1.203 120.513 119.300 0.017 0.000 2.319 288 C HA 0.639 5.099 4.460 -0.001 0.000 0.323 288 C C -0.439 174.568 174.990 0.029 0.000 1.277 288 C CA -0.390 58.648 59.018 0.032 0.000 1.517 288 C CB 0.115 27.887 27.740 0.053 0.000 2.206 288 C HN 0.170 nan 8.230 nan 0.000 0.486 289 V N 7.874 127.803 119.914 0.025 0.000 2.398 289 V HA 0.510 4.630 4.120 -0.001 0.000 0.286 289 V C -0.074 176.027 176.094 0.013 0.000 1.026 289 V CA -0.210 62.099 62.300 0.014 0.000 0.868 289 V CB 1.443 33.270 31.823 0.006 0.000 0.982 289 V HN 0.738 nan 8.190 nan 0.000 0.443 290 I N 6.097 126.671 120.570 0.007 0.000 2.418 290 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 290 I C -0.488 175.625 176.117 -0.006 0.000 1.008 290 I CA -0.290 61.009 61.300 -0.003 0.000 1.104 290 I CB 1.609 39.605 38.000 -0.007 0.000 1.264 290 I HN 0.387 nan 8.210 nan 0.000 0.438 291 L N 7.421 128.638 121.223 -0.010 0.000 2.344 291 L HA 0.538 4.877 4.340 -0.001 0.000 0.272 291 L C -1.962 174.911 176.870 0.005 0.000 1.035 291 L CA -1.599 53.240 54.840 -0.002 0.000 0.807 291 L CB 0.888 42.946 42.059 -0.001 0.000 1.237 291 L HN 0.387 nan 8.230 nan 0.000 0.442 292 P HA 0.047 nan 4.420 nan 0.000 0.220 292 P C -0.159 177.210 177.300 0.114 0.000 1.793 292 P CA -0.045 63.082 63.100 0.045 0.000 0.917 292 P CB -0.360 31.358 31.700 0.029 0.000 1.755 293 H N 0.993 120.046 119.070 -0.028 0.000 2.904 293 H HA -0.107 4.448 4.556 -0.001 0.000 0.333 293 H C 0.251 175.559 175.328 -0.033 0.000 1.271 293 H CA -0.190 55.839 56.048 -0.031 0.000 1.183 293 H CB -1.083 28.660 29.762 -0.032 0.000 1.519 293 H HN 0.357 nan 8.280 nan 0.000 0.441 294 I N -2.510 118.129 120.570 0.115 0.000 3.914 294 I HA 0.350 4.519 4.170 -0.001 0.000 0.333 294 I C 1.947 178.078 176.117 0.024 0.000 1.449 294 I CA 0.184 61.501 61.300 0.029 0.000 1.135 294 I CB 0.343 38.345 38.000 0.003 0.000 1.073 294 I HN 0.310 nan 8.210 nan 0.000 0.401 295 G N 2.427 111.272 108.800 0.075 0.000 2.624 295 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.221 295 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.221 295 G C 1.485 176.387 174.900 0.003 0.000 1.169 295 G CA 1.525 46.652 45.100 0.045 0.000 0.771 295 G HN 0.640 nan 8.290 nan 0.000 0.598 296 S N -0.311 115.379 115.700 -0.016 0.000 2.583 296 S HA 0.627 5.096 4.470 -0.001 0.000 0.239 296 S C 0.975 175.542 174.600 -0.055 0.000 0.966 296 S CA 0.477 58.656 58.200 -0.035 0.000 0.973 296 S CB 0.631 63.806 63.200 -0.042 0.000 0.794 296 S HN 0.696 nan 8.310 nan 0.000 0.463 297 A N 2.487 125.271 122.820 -0.060 0.000 3.063 297 A HA 0.519 4.838 4.320 -0.001 0.000 0.263 297 A C 0.713 178.222 177.584 -0.125 0.000 1.736 297 A CA -0.266 51.714 52.037 -0.094 0.000 1.408 297 A CB -1.088 17.860 19.000 -0.087 0.000 1.108 297 A HN 0.618 nan 8.150 nan 0.000 0.621 298 T N -2.903 111.581 114.554 -0.117 0.000 2.908 298 T HA 0.449 4.798 4.350 -0.001 0.000 0.290 298 T C 0.895 175.510 174.700 -0.142 0.000 1.034 298 T CA -0.596 61.421 62.100 -0.138 0.000 1.010 298 T CB 0.793 69.638 68.868 -0.039 0.000 1.068 298 T HN 0.453 nan 8.240 nan 0.000 0.481 299 H N 1.115 120.180 119.070 -0.008 0.000 2.289 299 H HA -0.122 4.434 4.556 -0.001 0.000 0.296 299 H C 2.343 177.664 175.328 -0.011 0.000 1.091 299 H CA 2.217 58.260 56.048 -0.010 0.000 1.274 299 H CB -0.104 29.654 29.762 -0.008 0.000 1.364 299 H HN 0.493 nan 8.280 nan 0.000 0.490 300 R N 0.829 121.400 120.500 0.119 0.000 2.094 300 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 300 R C 2.461 178.775 176.300 0.023 0.000 1.137 300 R CA 2.273 58.407 56.100 0.057 0.000 0.943 300 R CB -1.093 29.232 30.300 0.041 0.000 0.850 300 R HN 0.264 nan 8.270 nan 0.000 0.433 301 T N 1.401 115.958 114.554 0.005 0.000 2.708 301 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 301 T C 1.829 176.517 174.700 -0.020 0.000 1.037 301 T CA 1.294 63.386 62.100 -0.014 0.000 1.146 301 T CB -0.138 68.716 68.868 -0.023 0.000 0.865 301 T HN 0.174 nan 8.240 nan 0.000 0.435 302 R N 1.300 121.784 120.500 -0.026 0.000 2.081 302 R HA 0.012 4.351 4.340 -0.001 0.000 0.235 302 R C 2.209 178.503 176.300 -0.010 0.000 1.131 302 R CA 1.349 57.432 56.100 -0.028 0.000 0.960 302 R CB -0.992 29.282 30.300 -0.044 0.000 0.856 302 R HN 0.513 nan 8.270 nan 0.000 0.436 303 N N -0.377 118.328 118.700 0.009 0.000 2.120 303 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 303 N C 0.469 175.980 175.510 0.001 0.000 1.024 303 N CA 1.239 54.296 53.050 0.012 0.000 0.852 303 N CB -0.071 38.432 38.487 0.027 0.000 1.003 303 N HN 0.146 nan 8.380 nan 0.000 0.424 307 L N 2.805 124.024 121.223 -0.005 0.000 2.046 307 L HA 0.189 4.528 4.340 -0.001 0.000 0.208 307 L C 2.065 178.933 176.870 -0.005 0.000 1.077 307 L CA 1.995 56.832 54.840 -0.004 0.000 0.747 307 L CB -0.673 41.383 42.059 -0.005 0.000 0.896 307 L HN 0.557 nan 8.230 nan 0.000 0.432 308 L N -0.259 120.958 121.223 -0.010 0.000 2.012 308 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 308 L C 2.544 179.414 176.870 -0.001 0.000 1.073 308 L CA 2.197 57.030 54.840 -0.013 0.000 0.748 308 L CB -1.298 40.742 42.059 -0.031 0.000 0.891 308 L HN 0.309 nan 8.230 nan 0.000 0.431 309 A N -0.845 121.977 122.820 0.004 0.000 1.933 309 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 309 A C 2.439 180.036 177.584 0.021 0.000 1.175 309 A CA 1.813 53.862 52.037 0.020 0.000 0.628 309 A CB -1.090 17.924 19.000 0.023 0.000 0.814 309 A HN 0.552 nan 8.150 nan 0.000 0.444 310 A N 0.299 123.126 122.820 0.012 0.000 1.902 310 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 310 A C 1.941 179.533 177.584 0.014 0.000 1.181 310 A CA 1.913 53.957 52.037 0.011 0.000 0.623 310 A CB -0.592 18.411 19.000 0.004 0.000 0.818 310 A HN 0.538 nan 8.150 nan 0.000 0.443 311 N N 0.365 119.072 118.700 0.010 0.000 2.216 311 N HA -0.098 4.642 4.740 -0.001 0.000 0.183 311 N C 1.419 176.939 175.510 0.017 0.000 1.017 311 N CA 1.110 54.167 53.050 0.011 0.000 0.861 311 N CB -0.557 37.933 38.487 0.005 0.000 0.986 311 N HN 0.432 nan 8.380 nan 0.000 0.428 312 N N 1.451 120.165 118.700 0.023 0.000 2.069 312 N HA -0.121 4.618 4.740 -0.001 0.000 0.191 312 N C 1.744 177.277 175.510 0.039 0.000 1.031 312 N CA 0.374 53.446 53.050 0.035 0.000 0.852 312 N CB -0.518 37.998 38.487 0.048 0.000 1.018 312 N HN 0.208 nan 8.380 nan 0.000 0.423 313 L N 0.965 122.210 121.223 0.038 0.000 1.970 313 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 313 L C 2.078 178.969 176.870 0.035 0.000 1.071 313 L CA 1.466 56.331 54.840 0.041 0.000 0.751 313 L CB -0.750 41.333 42.059 0.039 0.000 0.889 313 L HN 0.181 nan 8.230 nan 0.000 0.432 314 L N -0.340 120.898 121.223 0.026 0.000 2.012 314 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 314 L C 2.848 179.729 176.870 0.018 0.000 1.073 314 L CA 1.316 56.168 54.840 0.019 0.000 0.748 314 L CB -0.800 41.266 42.059 0.013 0.000 0.891 314 L HN 0.318 nan 8.230 nan 0.000 0.431 315 A N 0.383 123.215 122.820 0.019 0.000 1.908 315 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 315 A C 2.423 180.021 177.584 0.023 0.000 1.181 315 A CA 1.825 53.873 52.037 0.019 0.000 0.627 315 A CB -1.365 17.647 19.000 0.020 0.000 0.818 315 A HN 0.453 nan 8.150 nan 0.000 0.445 316 G N -0.157 108.661 108.800 0.030 0.000 2.491 316 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 316 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 316 G C 1.365 176.285 174.900 0.034 0.000 1.180 316 G CA 1.220 46.340 45.100 0.034 0.000 0.774 316 G HN 0.340 nan 8.290 nan 0.000 0.562 317 L N 0.477 121.721 121.223 0.035 0.000 2.081 317 L HA -0.023 4.316 4.340 -0.001 0.000 0.212 317 L C 2.694 179.574 176.870 0.016 0.000 1.080 317 L CA 1.478 56.337 54.840 0.031 0.000 0.754 317 L CB -0.654 41.419 42.059 0.023 0.000 0.893 317 L HN 0.220 nan 8.230 nan 0.000 0.433 318 R N -1.091 119.416 120.500 0.012 0.000 2.359 318 R HA 0.271 4.610 4.340 -0.001 0.000 0.231 318 R C 1.142 177.448 176.300 0.010 0.000 0.913 318 R CA 0.565 56.669 56.100 0.006 0.000 1.075 318 R CB -0.078 30.224 30.300 0.004 0.000 1.087 318 R HN 0.360 nan 8.270 nan 0.000 0.515 319 G N 1.636 110.445 108.800 0.015 0.000 2.225 319 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 319 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 319 G C -0.328 174.580 174.900 0.013 0.000 1.024 319 G CA 0.450 45.559 45.100 0.015 0.000 0.784 319 G HN 0.425 nan 8.290 nan 0.000 0.507 320 E N 0.480 120.688 120.200 0.014 0.000 2.232 320 E HA 0.555 4.904 4.350 -0.001 0.000 0.265 320 E C -1.599 175.010 176.600 0.016 0.000 1.001 320 E CA -1.851 54.557 56.400 0.013 0.000 0.870 320 E CB 1.053 30.759 29.700 0.011 0.000 1.175 320 E HN 0.207 nan 8.360 nan 0.000 0.407 324 S N 0.589 116.301 115.700 0.020 0.000 2.423 324 S HA 0.418 4.887 4.470 -0.001 0.000 0.213 324 S C -1.153 173.532 174.600 0.140 0.000 1.131 324 S CA -0.439 57.778 58.200 0.029 0.000 1.155 324 S CB 0.514 63.663 63.200 -0.085 0.000 1.202 324 S HN 0.179 nan 8.310 nan 0.000 0.441 325 E N 3.597 123.898 120.200 0.169 0.000 2.231 325 E HA 0.616 4.965 4.350 -0.001 0.000 0.277 325 E C -0.469 176.261 176.600 0.217 0.000 0.999 325 E CA -0.790 55.715 56.400 0.176 0.000 0.827 325 E CB 1.012 30.765 29.700 0.089 0.000 1.101 325 E HN 0.596 nan 8.360 nan 0.000 0.393 326 L N 0.000 121.273 121.223 0.083 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.738 54.840 -0.169 0.000 0.813 326 L CB 0.000 41.768 42.059 -0.486 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502