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 2q50_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 0.000 176.790 176.870 -0.133 0.000 1.165 6 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 6 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 9 V N 3.946 123.965 119.914 0.176 0.000 2.808 9 V HA 0.632 4.751 4.120 -0.001 0.000 0.308 9 V C -1.329 174.893 176.094 0.213 0.000 1.099 9 V CA -0.836 61.564 62.300 0.167 0.000 0.920 9 V CB 1.799 33.682 31.823 0.100 0.000 1.014 9 V HN 0.702 nan 8.190 nan 0.000 0.425 10 F N 4.115 124.102 119.950 0.061 0.000 2.495 10 F HA 0.836 5.362 4.527 -0.001 0.000 0.327 10 F C -0.598 175.238 175.800 0.060 0.000 1.103 10 F CA -0.668 57.370 58.000 0.062 0.000 0.949 10 F CB 1.909 40.942 39.000 0.055 0.000 1.142 10 F HN 0.272 nan 8.300 nan 0.000 0.457 11 V N 4.638 124.037 119.914 -0.858 0.000 2.459 11 V HA 0.200 4.319 4.120 -0.001 0.000 0.295 11 V C 0.812 176.378 176.094 -0.880 0.000 1.029 11 V CA 0.016 61.969 62.300 -0.578 0.000 0.874 11 V CB 1.476 33.123 31.823 -0.293 0.000 0.985 11 V HN 0.927 nan 8.190 nan 0.000 0.438 12 T N 1.794 116.117 114.554 -0.385 0.000 2.995 12 T HA 0.147 4.496 4.350 -0.001 0.000 0.269 12 T C 0.774 175.411 174.700 -0.106 0.000 1.091 12 T CA 0.778 62.764 62.100 -0.191 0.000 1.128 12 T CB 0.237 69.079 68.868 -0.043 0.000 0.891 12 T HN 0.576 nan 8.240 nan 0.000 0.492 13 R N -0.648 119.830 120.500 -0.036 0.000 2.752 13 R HA 0.421 4.761 4.340 -0.001 0.000 0.277 13 R C -1.456 174.885 176.300 0.067 0.000 1.024 13 R CA -1.046 55.126 56.100 0.121 0.000 0.866 13 R CB 1.390 31.745 30.300 0.092 0.000 1.278 13 R HN 0.095 nan 8.270 nan 0.000 0.473 14 R N 2.441 122.998 120.500 0.095 0.000 2.404 14 R HA 0.176 4.515 4.340 -0.001 0.000 0.315 14 R C 0.089 176.401 176.300 0.021 0.000 1.032 14 R CA 0.091 56.215 56.100 0.041 0.000 0.992 14 R CB -0.203 30.121 30.300 0.039 0.000 0.959 14 R HN 0.444 nan 8.270 nan 0.000 0.428 15 I N 1.606 122.177 120.570 0.003 0.000 3.062 15 I HA 0.640 4.810 4.170 -0.001 0.000 0.316 15 I C -2.271 173.847 176.117 0.002 0.000 1.041 15 I CA -3.543 57.756 61.300 -0.002 0.000 1.069 15 I CB 1.486 39.478 38.000 -0.012 0.000 1.300 15 I HN 0.429 nan 8.210 nan 0.000 0.518 16 P HA 0.030 nan 4.420 nan 0.000 0.266 16 P C 0.380 177.683 177.300 0.006 0.000 1.195 16 P CA 0.282 63.389 63.100 0.011 0.000 0.768 16 P CB 0.934 32.642 31.700 0.014 0.000 0.838 17 A N 4.220 127.045 122.820 0.007 0.000 1.896 17 A HA -0.307 4.012 4.320 -0.001 0.000 0.220 17 A C 1.971 179.555 177.584 -0.001 0.000 1.206 17 A CA 1.760 53.798 52.037 0.001 0.000 0.647 17 A CB -1.235 17.765 19.000 0.001 0.000 0.828 17 A HN 0.591 nan 8.150 nan 0.000 0.455 18 E N -1.188 119.013 120.200 0.001 0.000 2.197 18 E HA -0.249 4.100 4.350 -0.001 0.000 0.205 18 E C 1.997 178.595 176.600 -0.003 0.000 1.029 18 E CA 1.625 58.025 56.400 -0.001 0.000 0.828 18 E CB -0.541 29.159 29.700 0.001 0.000 0.737 18 E HN 0.676 nan 8.360 nan 0.000 0.464 19 G N -0.034 108.764 108.800 -0.004 0.000 2.510 19 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.212 19 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.212 19 G C 1.623 176.519 174.900 -0.008 0.000 1.151 19 G CA -0.077 45.019 45.100 -0.006 0.000 0.817 19 G HN 0.094 nan 8.290 nan 0.000 0.534 20 R N 0.129 120.624 120.500 -0.008 0.000 2.081 20 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 20 R C 2.545 178.840 176.300 -0.008 0.000 1.131 20 R CA 1.249 57.343 56.100 -0.010 0.000 0.960 20 R CB -0.511 29.783 30.300 -0.009 0.000 0.856 20 R HN 0.265 nan 8.270 nan 0.000 0.436 21 V N 1.189 121.099 119.914 -0.006 0.000 2.490 21 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 21 V C 2.313 178.404 176.094 -0.005 0.000 1.061 21 V CA 1.672 63.968 62.300 -0.005 0.000 1.064 21 V CB -0.744 31.076 31.823 -0.005 0.000 0.670 21 V HN 0.378 nan 8.190 nan 0.000 0.461 22 A N 0.714 123.531 122.820 -0.005 0.000 1.848 22 A HA -0.178 4.142 4.320 -0.001 0.000 0.211 22 A C 2.089 179.670 177.584 -0.004 0.000 1.225 22 A CA 1.964 53.998 52.037 -0.005 0.000 0.637 22 A CB -0.944 18.052 19.000 -0.005 0.000 0.867 22 A HN 0.415 nan 8.150 nan 0.000 0.463 23 L N -0.609 120.612 121.223 -0.004 0.000 2.211 23 L HA -0.323 4.016 4.340 -0.001 0.000 0.216 23 L C 2.947 179.816 176.870 -0.001 0.000 1.092 23 L CA 1.174 56.013 54.840 -0.002 0.000 0.767 23 L CB -0.802 41.256 42.059 -0.002 0.000 0.894 23 L HN 0.562 nan 8.230 nan 0.000 0.437 24 A N 0.290 123.108 122.820 -0.002 0.000 1.902 24 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 24 A C 2.376 179.960 177.584 -0.001 0.000 1.181 24 A CA 1.512 53.548 52.037 -0.001 0.000 0.623 24 A CB -0.405 18.594 19.000 -0.002 0.000 0.818 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 R N -0.385 120.114 120.500 -0.002 0.000 2.276 25 R HA 0.152 4.491 4.340 -0.001 0.000 0.203 25 R C 0.902 177.200 176.300 -0.003 0.000 1.017 25 R CA 0.464 56.563 56.100 -0.003 0.000 1.010 25 R CB -0.244 30.054 30.300 -0.004 0.000 0.900 25 R HN 0.396 nan 8.270 nan 0.000 0.469 26 A N 1.242 124.061 122.820 -0.003 0.000 3.026 26 A HA 0.327 4.646 4.320 -0.001 0.000 0.272 26 A C 1.510 179.091 177.584 -0.005 0.000 1.782 26 A CA 0.266 52.300 52.037 -0.004 0.000 1.451 26 A CB -0.356 18.642 19.000 -0.003 0.000 1.081 26 A HN 0.357 nan 8.150 nan 0.000 0.611 27 A N 2.066 124.883 122.820 -0.006 0.000 1.940 27 A HA -0.246 4.073 4.320 -0.001 0.000 0.221 27 A C 1.696 179.273 177.584 -0.011 0.000 1.190 27 A CA 1.910 53.943 52.037 -0.006 0.000 0.647 27 A CB -0.440 18.557 19.000 -0.006 0.000 0.821 27 A HN 0.795 nan 8.150 nan 0.000 0.457 28 D N -1.167 119.223 120.400 -0.016 0.000 2.390 28 D HA 0.001 4.641 4.640 -0.001 0.000 0.235 28 D C 0.294 176.572 176.300 -0.036 0.000 1.040 28 D CA 0.440 54.424 54.000 -0.026 0.000 0.923 28 D CB -0.894 39.890 40.800 -0.027 0.000 0.886 28 D HN 0.369 nan 8.370 nan 0.000 0.532 29 C N 0.096 119.383 119.300 -0.022 0.000 2.614 29 C HA 0.543 5.002 4.460 -0.001 0.000 0.320 29 C C 0.012 175.003 174.990 0.001 0.000 1.200 29 C CA -0.908 58.099 59.018 -0.017 0.000 1.700 29 C CB 1.726 29.465 27.740 -0.003 0.000 2.275 29 C HN 0.152 nan 8.230 nan 0.000 0.492 30 E N 1.218 121.429 120.200 0.018 0.000 2.256 30 E HA 0.481 4.831 4.350 -0.001 0.000 0.243 30 E C -1.210 175.433 176.600 0.071 0.000 0.925 30 E CA -0.138 56.288 56.400 0.044 0.000 0.748 30 E CB 0.446 30.180 29.700 0.056 0.000 1.206 30 E HN 0.451 nan 8.360 nan 0.000 0.428 31 V N 4.171 124.119 119.914 0.057 0.000 2.364 31 V HA 0.338 4.458 4.120 -0.001 0.000 0.272 31 V C 0.320 176.457 176.094 0.072 0.000 1.036 31 V CA -0.635 61.701 62.300 0.060 0.000 0.880 31 V CB 1.219 33.058 31.823 0.026 0.000 0.991 31 V HN 0.594 nan 8.190 nan 0.000 0.460 32 E N 4.150 124.422 120.200 0.120 0.000 2.191 32 E HA 0.551 4.901 4.350 -0.001 0.000 0.274 32 E C -0.867 175.758 176.600 0.041 0.000 0.948 32 E CA -0.631 55.868 56.400 0.166 0.000 0.802 32 E CB 1.784 31.695 29.700 0.350 0.000 1.137 32 E HN 0.750 nan 8.360 nan 0.000 0.397 33 Q N 4.419 124.239 119.800 0.033 0.000 2.305 33 Q HA 0.164 4.503 4.340 -0.001 0.000 0.271 33 Q C -1.679 174.359 176.000 0.064 0.000 1.046 33 Q CA -0.852 54.907 55.803 -0.072 0.000 0.798 33 Q CB 1.166 29.871 28.738 -0.055 0.000 1.286 33 Q HN 0.692 nan 8.270 nan 0.000 0.435 34 W N 6.007 127.215 121.300 -0.153 0.000 2.507 34 W HA 0.222 4.881 4.660 -0.001 0.000 0.334 34 W C -1.288 175.216 176.519 -0.025 0.000 1.165 34 W CA -0.136 57.211 57.345 0.003 0.000 1.460 34 W CB 0.464 29.962 29.460 0.063 0.000 1.404 34 W HN 0.751 nan 8.180 nan 0.000 0.435 35 D N 4.557 124.862 120.400 -0.159 0.000 2.767 35 D HA 0.059 4.698 4.640 -0.001 0.000 0.231 35 D C 0.204 176.404 176.300 -0.168 0.000 1.105 35 D CA 0.544 54.468 54.000 -0.126 0.000 1.024 35 D CB 0.432 41.159 40.800 -0.122 0.000 1.123 35 D HN 0.121 nan 8.370 nan 0.000 0.470 36 S N -0.223 115.457 115.700 -0.034 0.000 2.607 36 S HA 0.246 4.715 4.470 -0.001 0.000 0.273 36 S C -0.419 174.292 174.600 0.185 0.000 1.148 36 S CA -0.821 57.408 58.200 0.048 0.000 0.833 36 S CB 1.477 64.701 63.200 0.040 0.000 1.130 36 S HN 0.029 nan 8.310 nan 0.000 0.470 37 D N 0.667 121.151 120.400 0.139 0.000 2.366 37 D HA 0.146 4.785 4.640 -0.001 0.000 0.205 37 D C -0.272 176.112 176.300 0.139 0.000 1.022 37 D CA 0.330 54.398 54.000 0.113 0.000 0.868 37 D CB 0.233 41.072 40.800 0.066 0.000 0.953 37 D HN 0.464 nan 8.370 nan 0.000 0.514 38 E N 2.740 123.063 120.200 0.205 0.000 2.316 38 E HA 0.152 4.502 4.350 -0.001 0.000 0.275 38 E C -2.104 174.625 176.600 0.215 0.000 1.029 38 E CA -2.038 54.484 56.400 0.204 0.000 0.871 38 E CB 0.647 30.486 29.700 0.232 0.000 1.022 38 E HN 0.124 nan 8.360 nan 0.000 0.418 39 P HA 0.005 nan 4.420 nan 0.000 0.267 39 P C 0.138 177.336 177.300 -0.169 0.000 1.200 39 P CA 0.068 63.142 63.100 -0.043 0.000 0.772 39 P CB 0.793 32.476 31.700 -0.028 0.000 0.855 40 I N 4.034 124.321 120.570 -0.472 0.000 2.441 40 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 40 I C -2.116 173.756 176.117 -0.409 0.000 1.049 40 I CA -2.744 58.033 61.300 -0.871 0.000 1.381 40 I CB 1.046 38.289 38.000 -1.261 0.000 1.409 40 I HN 0.214 nan 8.210 nan 0.000 0.523 41 P HA 0.121 nan 4.420 nan 0.000 0.271 41 P C 0.305 177.531 177.300 -0.123 0.000 1.220 41 P CA -0.123 62.906 63.100 -0.118 0.000 0.768 41 P CB 1.171 32.855 31.700 -0.026 0.000 0.848 42 A N 4.375 127.150 122.820 -0.075 0.000 1.954 42 A HA -0.325 3.994 4.320 -0.001 0.000 0.222 42 A C 2.098 179.641 177.584 -0.067 0.000 1.199 42 A CA 2.169 54.168 52.037 -0.063 0.000 0.657 42 A CB -1.054 17.927 19.000 -0.032 0.000 0.823 42 A HN 0.584 nan 8.150 nan 0.000 0.463 43 K N -1.059 119.313 120.400 -0.046 0.000 2.057 43 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 43 K C 1.989 178.565 176.600 -0.041 0.000 1.049 43 K CA 1.513 57.780 56.287 -0.033 0.000 0.931 43 K CB -0.085 32.412 32.500 -0.006 0.000 0.714 43 K HN 0.433 nan 8.250 nan 0.000 0.440 44 E N 0.546 120.720 120.200 -0.043 0.000 2.152 44 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 44 E C 1.911 178.436 176.600 -0.125 0.000 0.983 44 E CA 0.482 56.869 56.400 -0.021 0.000 0.818 44 E CB -0.076 29.660 29.700 0.060 0.000 0.758 44 E HN 0.209 nan 8.360 nan 0.000 0.467 45 L N 1.758 122.879 121.223 -0.171 0.000 2.017 45 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 45 L C 1.861 178.605 176.870 -0.210 0.000 1.073 45 L CA 1.911 56.642 54.840 -0.181 0.000 0.745 45 L CB -0.485 41.505 42.059 -0.114 0.000 0.894 45 L HN -0.004 nan 8.230 nan 0.000 0.432 46 E N -0.827 119.287 120.200 -0.143 0.000 2.153 46 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 46 E C 2.096 178.606 176.600 -0.150 0.000 0.988 46 E CA 0.568 56.890 56.400 -0.129 0.000 0.811 46 E CB -0.159 29.489 29.700 -0.087 0.000 0.746 46 E HN 0.296 nan 8.360 nan 0.000 0.466 47 R N 0.385 120.799 120.500 -0.144 0.000 2.276 47 R HA -0.034 4.305 4.340 -0.001 0.000 0.203 47 R C 1.750 177.919 176.300 -0.219 0.000 1.017 47 R CA 0.960 56.984 56.100 -0.126 0.000 1.010 47 R CB -0.008 30.257 30.300 -0.058 0.000 0.900 47 R HN 0.220 nan 8.270 nan 0.000 0.469 48 G N -0.246 108.300 108.800 -0.423 0.000 2.608 48 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.210 48 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.210 48 G C 1.123 175.544 174.900 -0.798 0.000 1.139 48 G CA 0.432 45.010 45.100 -0.869 0.000 0.812 48 G HN 0.237 nan 8.290 nan 0.000 0.529 49 V N -0.836 118.785 119.914 -0.488 0.000 3.541 49 V HA 0.567 4.686 4.120 -0.001 0.000 0.272 49 V C 1.207 177.223 176.094 -0.130 0.000 1.215 49 V CA -0.300 61.870 62.300 -0.216 0.000 1.176 49 V CB -1.258 30.497 31.823 -0.115 0.000 0.854 49 V HN 0.357 nan 8.190 nan 0.000 0.496 50 A N 0.744 123.476 122.820 -0.147 0.000 2.477 50 A HA 0.510 4.829 4.320 -0.001 0.000 0.246 50 A C 1.750 179.299 177.584 -0.058 0.000 1.078 50 A CA 0.574 52.556 52.037 -0.091 0.000 0.770 50 A CB -0.491 18.460 19.000 -0.082 0.000 1.011 50 A HN 1.895 nan 8.150 nan 0.000 0.494 51 G N 0.925 109.683 108.800 -0.070 0.000 2.216 51 G HA2 0.021 3.980 3.960 -0.001 0.000 0.269 51 G HA3 0.021 3.980 3.960 -0.001 0.000 0.269 51 G C 0.693 175.534 174.900 -0.099 0.000 0.981 51 G CA 0.947 46.000 45.100 -0.079 0.000 0.658 51 G HN 2.197 nan 8.290 nan 0.000 0.539 52 A N -0.765 122.025 122.820 -0.050 0.000 2.425 52 A HA 0.623 4.942 4.320 -0.001 0.000 0.249 52 A C 0.803 178.348 177.584 -0.065 0.000 1.084 52 A CA 0.890 52.949 52.037 0.038 0.000 0.781 52 A CB 0.239 19.293 19.000 0.090 0.000 1.019 52 A HN 0.530 nan 8.150 nan 0.000 0.490 53 H N 0.960 120.057 119.070 0.043 0.000 2.639 53 H HA 0.355 4.911 4.556 -0.001 0.000 0.267 53 H C 1.032 176.382 175.328 0.038 0.000 0.958 53 H CA 0.839 56.907 56.048 0.033 0.000 1.221 53 H CB 0.697 30.475 29.762 0.028 0.000 1.446 53 H HN 0.754 nan 8.280 nan 0.000 0.512 54 G N 0.273 109.178 108.800 0.175 0.000 2.701 54 G HA2 0.480 4.439 3.960 -0.001 0.000 0.300 54 G HA3 0.480 4.439 3.960 -0.001 0.000 0.300 54 G C -1.864 173.110 174.900 0.123 0.000 1.410 54 G CA -0.614 44.559 45.100 0.121 0.000 1.014 54 G HN 0.093 nan 8.290 nan 0.000 0.509 55 L N 2.189 123.474 121.223 0.104 0.000 2.333 55 L HA 0.742 5.081 4.340 -0.001 0.000 0.280 55 L C -0.895 176.027 176.870 0.087 0.000 1.004 55 L CA -0.973 53.941 54.840 0.124 0.000 0.820 55 L CB 1.710 43.838 42.059 0.115 0.000 1.247 55 L HN 0.472 nan 8.230 nan 0.000 0.416 56 L N 6.558 127.821 121.223 0.066 0.000 2.324 56 L HA 0.520 4.859 4.340 -0.001 0.000 0.274 56 L C -0.333 176.550 176.870 0.023 0.000 1.012 56 L CA -0.430 54.429 54.840 0.031 0.000 0.859 56 L CB 0.473 42.529 42.059 -0.005 0.000 1.224 56 L HN 0.994 nan 8.230 nan 0.000 0.429 57 C N 2.872 122.207 119.300 0.058 0.000 2.768 57 C HA 0.762 5.221 4.460 -0.001 0.000 0.411 57 C C -0.101 174.928 174.990 0.065 0.000 1.793 57 C CA -1.072 57.986 59.018 0.067 0.000 1.747 57 C CB 0.971 28.778 27.740 0.112 0.000 2.128 57 C HN 0.718 nan 8.230 nan 0.000 0.472 58 L N 0.559 121.820 121.223 0.062 0.000 2.309 58 L HA 0.434 4.773 4.340 -0.001 0.000 0.261 58 L C 1.129 177.978 176.870 -0.036 0.000 1.021 58 L CA -0.902 53.943 54.840 0.009 0.000 0.823 58 L CB 1.851 43.891 42.059 -0.033 0.000 1.366 58 L HN 0.922 nan 8.230 nan 0.000 0.423 59 L N -0.290 120.799 121.223 -0.223 0.000 2.189 59 L HA -0.160 4.180 4.340 -0.001 0.000 0.214 59 L C 2.236 178.894 176.870 -0.353 0.000 1.097 59 L CA 2.146 56.617 54.840 -0.615 0.000 0.764 59 L CB -1.273 40.535 42.059 -0.419 0.000 0.900 59 L HN 0.783 nan 8.230 nan 0.000 0.436 60 S N -1.569 114.048 115.700 -0.139 0.000 2.406 60 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 60 S C 0.731 175.342 174.600 0.020 0.000 1.020 60 S CA 0.254 58.422 58.200 -0.053 0.000 0.965 60 S CB -0.901 62.274 63.200 -0.041 0.000 0.798 60 S HN 0.526 nan 8.310 nan 0.000 0.488 61 D N 2.152 122.591 120.400 0.066 0.000 2.371 61 D HA 0.065 4.704 4.640 -0.001 0.000 0.256 61 D C -0.468 175.987 176.300 0.259 0.000 1.193 61 D CA 0.362 54.440 54.000 0.130 0.000 0.881 61 D CB 0.222 41.091 40.800 0.115 0.000 1.143 61 D HN 0.549 nan 8.370 nan 0.000 0.473 62 H N 1.763 120.881 119.070 0.080 0.000 2.782 62 H HA 0.261 4.816 4.556 -0.001 0.000 0.285 62 H C -0.493 174.850 175.328 0.025 0.000 1.093 62 H CA -0.739 55.350 56.048 0.068 0.000 1.410 62 H CB 0.632 30.415 29.762 0.036 0.000 1.439 62 H HN 0.027 nan 8.280 nan 0.000 0.469 63 V N 7.032 127.051 119.914 0.176 0.000 2.184 63 V HA 0.046 4.166 4.120 -0.001 0.000 0.262 63 V C -0.387 175.657 176.094 -0.083 0.000 1.209 63 V CA -0.473 61.827 62.300 -0.001 0.000 1.070 63 V CB -0.265 31.543 31.823 -0.024 0.000 1.244 63 V HN 0.782 nan 8.190 nan 0.000 0.477 64 D N 1.420 121.657 120.400 -0.271 0.000 2.494 64 D HA 0.282 4.921 4.640 -0.001 0.000 0.259 64 D C 1.159 177.350 176.300 -0.181 0.000 1.109 64 D CA -0.966 52.853 54.000 -0.302 0.000 1.040 64 D CB 0.879 41.291 40.800 -0.647 0.000 1.175 64 D HN -0.174 nan 8.370 nan 0.000 0.584 65 K N -0.520 119.799 120.400 -0.136 0.000 2.228 65 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 65 K C 1.673 178.217 176.600 -0.094 0.000 1.045 65 K CA 0.917 57.149 56.287 -0.091 0.000 0.931 65 K CB -0.028 32.431 32.500 -0.069 0.000 0.727 65 K HN 0.325 nan 8.250 nan 0.000 0.458 66 R N 0.204 120.631 120.500 -0.122 0.000 2.115 66 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 66 R C 2.146 178.390 176.300 -0.093 0.000 1.111 66 R CA 0.735 56.773 56.100 -0.103 0.000 0.976 66 R CB -0.287 29.943 30.300 -0.116 0.000 0.870 66 R HN 0.227 nan 8.270 nan 0.000 0.445 67 I N 0.313 120.821 120.570 -0.104 0.000 2.494 67 I HA -0.105 4.064 4.170 -0.001 0.000 0.250 67 I C 2.218 178.296 176.117 -0.065 0.000 1.112 67 I CA 0.583 61.835 61.300 -0.081 0.000 1.438 67 I CB -1.045 36.913 38.000 -0.071 0.000 1.111 67 I HN 0.003 nan 8.210 nan 0.000 0.431 68 L N 0.797 121.982 121.223 -0.064 0.000 2.129 68 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 68 L C 2.179 179.018 176.870 -0.050 0.000 1.087 68 L CA 1.564 56.374 54.840 -0.051 0.000 0.757 68 L CB -0.732 41.299 42.059 -0.048 0.000 0.896 68 L HN 0.202 nan 8.230 nan 0.000 0.434 69 D N -0.434 119.933 120.400 -0.055 0.000 2.077 69 D HA -0.116 4.523 4.640 -0.001 0.000 0.196 69 D C 2.270 178.538 176.300 -0.053 0.000 0.986 69 D CA 1.501 55.471 54.000 -0.050 0.000 0.829 69 D CB -0.136 40.635 40.800 -0.049 0.000 0.983 69 D HN 0.263 nan 8.370 nan 0.000 0.453 70 A N 1.345 124.128 122.820 -0.060 0.000 1.892 70 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 70 A C 2.323 179.865 177.584 -0.069 0.000 1.188 70 A CA 2.971 54.968 52.037 -0.066 0.000 0.631 70 A CB -1.030 17.924 19.000 -0.078 0.000 0.822 70 A HN 0.273 nan 8.150 nan 0.000 0.447 71 A N -1.348 121.432 122.820 -0.067 0.000 1.859 71 A HA 0.317 4.636 4.320 -0.001 0.000 0.218 71 A C 1.987 179.528 177.584 -0.072 0.000 1.209 71 A CA 2.401 54.399 52.037 -0.065 0.000 0.639 71 A CB -1.350 17.621 19.000 -0.048 0.000 0.835 71 A HN 2.435 nan 8.150 nan 0.000 0.450 72 G N -4.276 104.486 108.800 -0.063 0.000 2.603 72 G HA2 0.327 4.286 3.960 -0.001 0.000 0.686 72 G HA3 0.327 4.286 3.960 -0.001 0.000 0.686 72 G C 0.796 175.657 174.900 -0.065 0.000 1.286 72 G CA 0.616 45.678 45.100 -0.063 0.000 0.871 72 G HN 1.611 nan 8.290 nan 0.000 0.568 73 A N -0.170 122.616 122.820 -0.057 0.000 2.009 73 A HA -0.214 4.106 4.320 -0.001 0.000 0.222 73 A C 2.233 179.780 177.584 -0.062 0.000 1.175 73 A CA 2.826 54.834 52.037 -0.047 0.000 0.651 73 A CB -0.662 18.316 19.000 -0.036 0.000 0.815 73 A HN 1.026 nan 8.150 nan 0.000 0.459 74 N N -0.657 117.972 118.700 -0.119 0.000 2.104 74 N HA -0.093 4.646 4.740 -0.001 0.000 0.190 74 N C 0.557 175.993 175.510 -0.123 0.000 1.024 74 N CA 0.639 53.562 53.050 -0.212 0.000 0.853 74 N CB -0.665 37.539 38.487 -0.470 0.000 1.008 74 N HN 0.453 nan 8.380 nan 0.000 0.424 75 L N 2.058 123.231 121.223 -0.084 0.000 2.780 75 L HA -0.110 4.229 4.340 -0.001 0.000 0.275 75 L C 1.243 178.115 176.870 0.003 0.000 1.153 75 L CA 0.679 55.503 54.840 -0.027 0.000 0.993 75 L CB 0.144 42.188 42.059 -0.025 0.000 1.319 75 L HN 0.291 nan 8.230 nan 0.000 0.479 76 K N 3.174 123.595 120.400 0.036 0.000 2.436 76 K HA 0.282 4.602 4.320 -0.001 0.000 0.198 76 K C 0.028 176.654 176.600 0.042 0.000 1.174 76 K CA -0.153 56.160 56.287 0.043 0.000 0.951 76 K CB 0.618 33.158 32.500 0.066 0.000 1.040 76 K HN 0.346 nan 8.250 nan 0.000 0.536 77 V N 1.833 121.779 119.914 0.052 0.000 2.925 77 V HA 0.541 4.660 4.120 -0.001 0.000 0.311 77 V C -1.934 174.190 176.094 0.050 0.000 1.104 77 V CA -0.980 61.349 62.300 0.048 0.000 0.954 77 V CB 2.070 33.924 31.823 0.051 0.000 1.022 77 V HN 0.246 nan 8.190 nan 0.000 0.427 78 I N 4.735 125.332 120.570 0.045 0.000 2.500 78 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 78 I C -0.551 175.599 176.117 0.054 0.000 1.063 78 I CA -0.297 61.032 61.300 0.048 0.000 1.062 78 I CB 2.029 40.048 38.000 0.032 0.000 1.223 78 I HN 0.580 nan 8.210 nan 0.000 0.435 79 S N 4.298 120.033 115.700 0.059 0.000 2.456 79 S HA 0.680 5.149 4.470 -0.001 0.000 0.316 79 S C -0.260 174.384 174.600 0.074 0.000 1.089 79 S CA -0.160 58.076 58.200 0.061 0.000 1.101 79 S CB 1.095 64.321 63.200 0.043 0.000 0.995 79 S HN 0.600 nan 8.310 nan 0.000 0.468 83 V N 1.315 121.332 119.914 0.171 0.000 2.949 83 V HA 0.399 4.518 4.120 -0.001 0.000 0.245 83 V C 1.479 177.703 176.094 0.217 0.000 1.086 83 V CA 1.618 64.118 62.300 0.335 0.000 1.097 83 V CB -0.489 31.479 31.823 0.243 0.000 0.762 83 V HN 1.305 nan 8.190 nan 0.000 0.470 84 G N 0.478 109.348 108.800 0.117 0.000 2.732 84 G HA2 0.252 4.211 3.960 -0.001 0.000 0.244 84 G HA3 0.252 4.211 3.960 -0.001 0.000 0.244 84 G C 0.230 175.205 174.900 0.126 0.000 1.226 84 G CA 0.638 45.783 45.100 0.076 0.000 0.860 84 G HN 0.839 nan 8.290 nan 0.000 0.583 85 I N -3.715 116.912 120.570 0.094 0.000 4.665 85 I HA 0.215 4.384 4.170 -0.001 0.000 0.360 85 I C 1.041 177.173 176.117 0.024 0.000 1.259 85 I CA 0.227 61.537 61.300 0.017 0.000 1.301 85 I CB 0.679 38.587 38.000 -0.154 0.000 1.746 85 I HN 0.366 nan 8.210 nan 0.000 0.598 86 D N 1.660 122.124 120.400 0.106 0.000 2.363 86 D HA -0.175 4.464 4.640 -0.001 0.000 0.226 86 D C 1.115 177.465 176.300 0.083 0.000 1.020 86 D CA 1.079 55.113 54.000 0.057 0.000 0.892 86 D CB -0.662 40.156 40.800 0.031 0.000 0.900 86 D HN 0.822 nan 8.370 nan 0.000 0.531 87 H N -1.508 117.546 119.070 -0.028 0.000 2.594 87 H HA 0.440 4.995 4.556 -0.001 0.000 0.279 87 H C 0.301 175.688 175.328 0.097 0.000 1.042 87 H CA -0.687 55.341 56.048 -0.033 0.000 1.177 87 H CB 0.046 29.788 29.762 -0.034 0.000 1.524 87 H HN -0.025 nan 8.280 nan 0.000 0.537 88 L N 0.752 121.827 121.223 -0.246 0.000 2.330 88 L HA 0.654 4.994 4.340 -0.001 0.000 0.271 88 L C 0.058 176.898 176.870 -0.050 0.000 1.013 88 L CA -1.467 53.256 54.840 -0.196 0.000 0.816 88 L CB 1.912 43.789 42.059 -0.303 0.000 1.287 88 L HN 0.184 nan 8.230 nan 0.000 0.435 89 A N 2.486 125.285 122.820 -0.035 0.000 3.126 89 A HA 0.346 4.665 4.320 -0.001 0.000 0.268 89 A C 1.253 178.818 177.584 -0.033 0.000 1.605 89 A CA -0.349 51.675 52.037 -0.022 0.000 1.305 89 A CB -0.658 18.319 19.000 -0.038 0.000 1.160 89 A HN 0.848 nan 8.150 nan 0.000 0.609 90 L N -0.615 120.585 121.223 -0.037 0.000 2.211 90 L HA -0.276 4.063 4.340 -0.001 0.000 0.216 90 L C 1.714 178.570 176.870 -0.024 0.000 1.092 90 L CA 1.480 56.299 54.840 -0.036 0.000 0.767 90 L CB -0.332 41.703 42.059 -0.039 0.000 0.894 90 L HN 0.469 nan 8.230 nan 0.000 0.437 91 D N -0.824 119.564 120.400 -0.020 0.000 2.154 91 D HA -0.115 4.525 4.640 -0.001 0.000 0.211 91 D C 2.217 178.507 176.300 -0.018 0.000 0.977 91 D CA 0.588 54.578 54.000 -0.016 0.000 0.869 91 D CB -0.017 40.775 40.800 -0.013 0.000 1.022 91 D HN 0.072 nan 8.370 nan 0.000 0.461 92 E N 0.417 120.604 120.200 -0.022 0.000 2.147 92 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 92 E C 2.278 178.864 176.600 -0.024 0.000 1.005 92 E CA 0.599 56.984 56.400 -0.025 0.000 0.810 92 E CB -0.233 29.446 29.700 -0.035 0.000 0.736 92 E HN 0.419 nan 8.360 nan 0.000 0.460 93 I N 0.568 121.123 120.570 -0.024 0.000 2.094 93 I HA -0.249 3.920 4.170 -0.001 0.000 0.234 93 I C 2.639 178.749 176.117 -0.013 0.000 1.063 93 I CA 1.123 62.411 61.300 -0.020 0.000 1.328 93 I CB -0.313 37.672 38.000 -0.024 0.000 1.058 93 I HN 0.015 nan 8.210 nan 0.000 0.400 94 K N 1.398 121.790 120.400 -0.012 0.000 2.211 94 K HA -0.245 4.075 4.320 -0.001 0.000 0.204 94 K C 2.173 178.769 176.600 -0.006 0.000 1.047 94 K CA 1.386 57.670 56.287 -0.007 0.000 0.935 94 K CB -0.008 32.487 32.500 -0.007 0.000 0.728 94 K HN 0.147 nan 8.250 nan 0.000 0.452 95 K N 0.863 121.257 120.400 -0.009 0.000 2.002 95 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 95 K C 1.347 177.942 176.600 -0.008 0.000 1.048 95 K CA 1.384 57.666 56.287 -0.009 0.000 0.930 95 K CB 0.024 32.517 32.500 -0.012 0.000 0.714 95 K HN 0.109 nan 8.250 nan 0.000 0.438 96 R N -0.061 120.433 120.500 -0.010 0.000 2.340 96 R HA 0.045 4.384 4.340 -0.001 0.000 0.215 96 R C 0.790 177.088 176.300 -0.003 0.000 1.017 96 R CA 0.499 56.594 56.100 -0.008 0.000 1.111 96 R CB -0.105 30.188 30.300 -0.013 0.000 1.049 96 R HN 0.560 nan 8.270 nan 0.000 0.490 97 G N 1.954 110.753 108.800 -0.001 0.000 2.244 97 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.274 97 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.274 97 G C 0.292 175.196 174.900 0.007 0.000 1.002 97 G CA 0.216 45.318 45.100 0.003 0.000 0.740 97 G HN 0.387 nan 8.290 nan 0.000 0.516 98 I N 0.729 121.302 120.570 0.005 0.000 2.452 98 I HA 0.178 4.348 4.170 -0.001 0.000 0.287 98 I C 1.345 177.471 176.117 0.014 0.000 1.079 98 I CA -0.389 60.917 61.300 0.010 0.000 1.387 98 I CB 0.457 38.460 38.000 0.005 0.000 1.404 98 I HN 0.064 nan 8.210 nan 0.000 0.522 99 R N 4.722 125.235 120.500 0.022 0.000 2.543 99 R HA 0.469 4.808 4.340 -0.001 0.000 0.277 99 R C -0.504 175.815 176.300 0.033 0.000 1.074 99 R CA -0.361 55.756 56.100 0.028 0.000 1.076 99 R CB 1.100 31.418 30.300 0.030 0.000 0.993 99 R HN 0.411 nan 8.270 nan 0.000 0.459 100 V N 0.299 120.238 119.914 0.042 0.000 3.166 100 V HA 0.817 4.936 4.120 -0.001 0.000 0.317 100 V C 0.339 176.492 176.094 0.098 0.000 1.136 100 V CA -0.796 61.537 62.300 0.055 0.000 1.035 100 V CB 2.215 34.059 31.823 0.035 0.000 1.110 100 V HN 0.968 nan 8.190 nan 0.000 0.450 101 G N 0.362 109.242 108.800 0.135 0.000 2.752 101 G HA2 0.623 4.582 3.960 -0.001 0.000 0.298 101 G HA3 0.623 4.582 3.960 -0.001 0.000 0.298 101 G C -1.798 173.251 174.900 0.248 0.000 1.434 101 G CA -0.473 44.734 45.100 0.178 0.000 1.004 101 G HN 0.838 nan 8.290 nan 0.000 0.560 102 Y N -1.047 119.272 120.300 0.031 0.000 2.686 102 Y HA 0.840 5.390 4.550 -0.001 0.000 0.330 102 Y C 0.446 176.361 175.900 0.026 0.000 1.082 102 Y CA -1.577 56.547 58.100 0.041 0.000 1.158 102 Y CB 1.346 39.837 38.460 0.051 0.000 1.333 102 Y HN 0.580 nan 8.280 nan 0.000 0.519 103 T N 0.477 115.040 114.554 0.015 0.000 3.383 103 T HA 0.447 4.796 4.350 -0.001 0.000 0.324 103 T C -2.741 171.913 174.700 -0.075 0.000 1.822 103 T CA -1.848 60.203 62.100 -0.082 0.000 1.424 103 T CB -0.206 68.653 68.868 -0.015 0.000 1.093 103 T HN 0.550 nan 8.240 nan 0.000 0.748 104 P HA 0.280 nan 4.420 nan 0.000 0.276 104 P C 0.168 177.430 177.300 -0.063 0.000 1.261 104 P CA 0.191 63.245 63.100 -0.076 0.000 0.800 104 P CB 0.889 32.498 31.700 -0.153 0.000 1.066 105 D N -1.543 118.850 120.400 -0.012 0.000 3.177 105 D HA -0.200 4.439 4.640 -0.001 0.000 0.179 105 D C 1.461 177.752 176.300 -0.015 0.000 1.613 105 D CA 2.221 56.212 54.000 -0.014 0.000 2.105 105 D CB -1.518 39.264 40.800 -0.030 0.000 1.351 105 D HN 0.376 nan 8.370 nan 0.000 0.417 106 V N 0.132 120.031 119.914 -0.024 0.000 2.626 106 V HA -0.122 3.997 4.120 -0.001 0.000 0.252 106 V C 2.310 178.397 176.094 -0.012 0.000 1.067 106 V CA 2.211 64.499 62.300 -0.020 0.000 1.081 106 V CB -0.736 31.072 31.823 -0.026 0.000 0.686 106 V HN 0.327 nan 8.190 nan 0.000 0.468 107 L N -2.096 119.123 121.223 -0.007 0.000 2.616 107 L HA 0.410 4.749 4.340 -0.001 0.000 0.229 107 L C 1.979 178.849 176.870 -0.000 0.000 1.110 107 L CA 0.979 55.816 54.840 -0.005 0.000 0.884 107 L CB -1.723 40.335 42.059 -0.002 0.000 1.115 107 L HN 0.022 nan 8.230 nan 0.000 0.481 108 T N 0.092 114.649 114.554 0.004 0.000 2.759 108 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 108 T C 1.433 176.131 174.700 -0.003 0.000 1.042 108 T CA 2.076 64.179 62.100 0.004 0.000 1.140 108 T CB -0.234 68.639 68.868 0.008 0.000 0.864 108 T HN 0.476 nan 8.240 nan 0.000 0.455 109 D N 0.139 120.537 120.400 -0.003 0.000 2.249 109 D HA 0.017 4.656 4.640 -0.001 0.000 0.205 109 D C 2.076 178.372 176.300 -0.007 0.000 0.962 109 D CA 0.887 54.884 54.000 -0.004 0.000 0.860 109 D CB 0.101 40.901 40.800 0.000 0.000 0.955 109 D HN 0.320 nan 8.370 nan 0.000 0.505 110 T N 0.177 114.726 114.554 -0.009 0.000 2.851 110 T HA -0.060 4.289 4.350 -0.001 0.000 0.262 110 T C 2.047 176.737 174.700 -0.017 0.000 1.043 110 T CA 1.022 63.114 62.100 -0.014 0.000 1.140 110 T CB -0.121 68.735 68.868 -0.020 0.000 0.872 110 T HN 0.064 nan 8.240 nan 0.000 0.446 111 T N 2.344 116.890 114.554 -0.013 0.000 2.643 111 T HA -0.065 4.284 4.350 -0.001 0.000 0.264 111 T C 2.405 177.092 174.700 -0.022 0.000 1.045 111 T CA 1.309 63.402 62.100 -0.012 0.000 1.155 111 T CB -0.658 68.209 68.868 -0.002 0.000 0.863 111 T HN 0.399 nan 8.240 nan 0.000 0.420 112 A N 1.169 123.973 122.820 -0.025 0.000 1.978 112 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 112 A C 2.194 179.754 177.584 -0.040 0.000 1.170 112 A CA 2.068 54.081 52.037 -0.040 0.000 0.636 112 A CB -0.643 18.331 19.000 -0.043 0.000 0.810 112 A HN 0.670 nan 8.150 nan 0.000 0.448 113 E N -0.631 119.553 120.200 -0.026 0.000 2.047 113 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 113 E C 1.918 178.501 176.600 -0.029 0.000 0.987 113 E CA 1.313 57.701 56.400 -0.020 0.000 0.799 113 E CB -0.203 29.492 29.700 -0.009 0.000 0.752 113 E HN 0.480 nan 8.360 nan 0.000 0.449 114 L N 0.753 121.958 121.223 -0.029 0.000 2.093 114 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 114 L C 2.269 179.113 176.870 -0.044 0.000 1.085 114 L CA 1.940 56.762 54.840 -0.031 0.000 0.755 114 L CB -0.484 41.562 42.059 -0.022 0.000 0.904 114 L HN 0.190 nan 8.230 nan 0.000 0.435 115 A N -1.119 121.670 122.820 -0.051 0.000 1.908 115 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 115 A C 2.229 179.759 177.584 -0.090 0.000 1.181 115 A CA 2.070 54.066 52.037 -0.069 0.000 0.627 115 A CB -1.086 17.872 19.000 -0.071 0.000 0.818 115 A HN 0.292 nan 8.150 nan 0.000 0.445 116 V N -0.133 119.721 119.914 -0.100 0.000 2.626 116 V HA -0.165 3.954 4.120 -0.001 0.000 0.252 116 V C 2.676 178.690 176.094 -0.134 0.000 1.067 116 V CA 2.079 64.288 62.300 -0.152 0.000 1.081 116 V CB -0.531 31.198 31.823 -0.156 0.000 0.686 116 V HN 0.556 nan 8.190 nan 0.000 0.468 117 S N 0.145 115.798 115.700 -0.079 0.000 2.371 117 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 117 S C 1.855 176.422 174.600 -0.056 0.000 1.029 117 S CA 1.335 59.502 58.200 -0.055 0.000 0.978 117 S CB -0.293 62.888 63.200 -0.033 0.000 0.833 117 S HN 0.448 nan 8.310 nan 0.000 0.466 118 L N 1.987 123.176 121.223 -0.056 0.000 2.056 118 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 118 L C 2.037 178.881 176.870 -0.044 0.000 1.078 118 L CA 1.398 56.209 54.840 -0.047 0.000 0.749 118 L CB -0.692 41.336 42.059 -0.052 0.000 0.901 118 L HN 0.332 nan 8.230 nan 0.000 0.433 119 L N -1.299 119.885 121.223 -0.065 0.000 1.989 119 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 119 L C 2.406 179.255 176.870 -0.035 0.000 1.071 119 L CA 1.730 56.543 54.840 -0.044 0.000 0.749 119 L CB -0.249 41.739 42.059 -0.119 0.000 0.890 119 L HN 0.304 nan 8.230 nan 0.000 0.431 120 L N -0.757 120.405 121.223 -0.101 0.000 2.056 120 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 120 L C 2.511 179.365 176.870 -0.026 0.000 1.078 120 L CA 1.741 56.535 54.840 -0.077 0.000 0.749 120 L CB -0.925 41.071 42.059 -0.105 0.000 0.901 120 L HN 0.299 nan 8.230 nan 0.000 0.433 121 T N -1.240 113.296 114.554 -0.031 0.000 2.803 121 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 121 T C 1.855 176.543 174.700 -0.020 0.000 1.052 121 T CA 1.834 63.918 62.100 -0.027 0.000 1.136 121 T CB -0.209 68.641 68.868 -0.029 0.000 0.864 121 T HN 0.364 nan 8.240 nan 0.000 0.467 122 T N 1.594 116.146 114.554 -0.002 0.000 2.735 122 T HA -0.082 4.268 4.350 -0.001 0.000 0.256 122 T C 2.491 177.212 174.700 0.036 0.000 1.042 122 T CA 1.362 63.470 62.100 0.014 0.000 1.147 122 T CB -0.637 68.248 68.868 0.028 0.000 0.865 122 T HN 0.734 nan 8.240 nan 0.000 0.421 123 C N 1.836 121.189 119.300 0.088 0.000 2.432 123 C HA 0.181 4.640 4.460 -0.001 0.000 0.282 123 C C 2.129 177.160 174.990 0.069 0.000 1.388 123 C CA 0.014 59.114 59.018 0.136 0.000 1.777 123 C CB -1.075 26.860 27.740 0.325 0.000 1.882 123 C HN 0.183 nan 8.230 nan 0.000 0.520 124 R N 0.692 121.206 120.500 0.023 0.000 2.359 124 R HA 0.185 4.524 4.340 -0.001 0.000 0.231 124 R C 0.878 177.129 176.300 -0.082 0.000 0.913 124 R CA -0.113 55.972 56.100 -0.026 0.000 1.075 124 R CB -0.836 29.454 30.300 -0.017 0.000 1.087 124 R HN 0.684 nan 8.270 nan 0.000 0.515 125 R N 0.140 120.597 120.500 -0.072 0.000 3.627 125 R HA -0.194 4.145 4.340 -0.001 0.000 0.281 125 R C 0.778 176.998 176.300 -0.134 0.000 1.140 125 R CA 0.232 56.268 56.100 -0.107 0.000 0.761 125 R CB -2.028 28.180 30.300 -0.154 0.000 1.181 125 R HN 0.038 nan 8.270 nan 0.000 0.472 126 L N 0.391 121.551 121.223 -0.104 0.000 2.043 126 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 126 L C -0.485 176.319 176.870 -0.110 0.000 1.075 126 L CA 2.242 57.015 54.840 -0.112 0.000 0.752 126 L CB -0.957 41.056 42.059 -0.076 0.000 0.891 126 L HN 0.144 nan 8.230 nan 0.000 0.432 127 P HA -0.194 nan 4.420 nan 0.000 0.214 127 P C 1.496 178.745 177.300 -0.084 0.000 1.163 127 P CA 1.413 64.473 63.100 -0.067 0.000 0.889 127 P CB 0.022 31.695 31.700 -0.045 0.000 0.790 128 E N -0.577 119.561 120.200 -0.104 0.000 2.070 128 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 128 E C 2.109 178.603 176.600 -0.177 0.000 1.004 128 E CA 1.368 57.695 56.400 -0.122 0.000 0.805 128 E CB -0.643 28.969 29.700 -0.147 0.000 0.744 128 E HN 0.137 nan 8.360 nan 0.000 0.451 129 A N 1.025 123.694 122.820 -0.251 0.000 1.908 129 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 129 A C 2.170 179.617 177.584 -0.229 0.000 1.181 129 A CA 1.281 53.112 52.037 -0.343 0.000 0.627 129 A CB -0.625 18.153 19.000 -0.371 0.000 0.818 129 A HN 0.163 nan 8.150 nan 0.000 0.445 130 I N -0.681 119.799 120.570 -0.149 0.000 2.226 130 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 130 I C 2.539 178.632 176.117 -0.040 0.000 1.100 130 I CA 1.804 63.051 61.300 -0.089 0.000 1.374 130 I CB -0.256 37.709 38.000 -0.059 0.000 1.057 130 I HN 0.446 nan 8.210 nan 0.000 0.413 131 E N 1.153 121.334 120.200 -0.032 0.000 2.106 131 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 131 E C 1.970 178.597 176.600 0.046 0.000 0.984 131 E CA 1.338 57.742 56.400 0.008 0.000 0.806 131 E CB -0.057 29.646 29.700 0.005 0.000 0.750 131 E HN 0.301 nan 8.360 nan 0.000 0.458 132 E N -0.089 120.136 120.200 0.041 0.000 2.204 132 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 132 E C 2.142 178.878 176.600 0.226 0.000 0.989 132 E CA 0.867 57.358 56.400 0.151 0.000 0.824 132 E CB -0.155 29.669 29.700 0.207 0.000 0.756 132 E HN 0.235 nan 8.360 nan 0.000 0.477 133 V N 1.256 121.260 119.914 0.150 0.000 2.548 133 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 133 V C 2.146 178.381 176.094 0.235 0.000 1.055 133 V CA 1.456 63.922 62.300 0.276 0.000 1.065 133 V CB -0.233 31.668 31.823 0.130 0.000 0.681 133 V HN 0.191 nan 8.190 nan 0.000 0.462 134 K N 1.273 121.757 120.400 0.140 0.000 2.076 134 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 134 K C 1.725 178.388 176.600 0.105 0.000 1.051 134 K CA 1.497 57.850 56.287 0.109 0.000 0.949 134 K CB -0.267 32.276 32.500 0.070 0.000 0.726 134 K HN 0.626 nan 8.250 nan 0.000 0.443 135 N N -0.295 118.470 118.700 0.108 0.000 2.398 135 N HA 0.003 4.742 4.740 -0.001 0.000 0.188 135 N C 0.923 176.495 175.510 0.104 0.000 1.122 135 N CA 0.952 54.058 53.050 0.093 0.000 0.866 135 N CB 0.589 39.125 38.487 0.082 0.000 0.970 135 N HN 0.251 nan 8.380 nan 0.000 0.462 136 G N -1.496 107.389 108.800 0.142 0.000 2.175 136 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 136 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 136 G C 0.991 175.977 174.900 0.144 0.000 0.982 136 G CA 0.162 45.340 45.100 0.131 0.000 0.641 136 G HN 0.679 nan 8.290 nan 0.000 0.527 137 G N -0.635 108.278 108.800 0.188 0.000 2.559 137 G HA2 0.092 4.052 3.960 -0.001 0.000 0.216 137 G HA3 0.092 4.052 3.960 -0.001 0.000 0.216 137 G C 0.660 175.684 174.900 0.206 0.000 1.126 137 G CA 0.836 46.046 45.100 0.183 0.000 0.778 137 G HN 0.602 nan 8.290 nan 0.000 0.543 138 W N 2.690 124.038 121.300 0.080 0.000 2.345 138 W HA 0.482 5.141 4.660 -0.001 0.000 0.308 138 W C 1.028 177.502 176.519 -0.074 0.000 1.273 138 W CA -0.458 56.905 57.345 0.030 0.000 1.243 138 W CB 1.076 30.670 29.460 0.224 0.000 1.260 138 W HN -0.003 nan 8.180 nan 0.000 0.509 139 T N 0.735 115.233 114.554 -0.093 0.000 2.966 139 T HA 0.333 4.682 4.350 -0.001 0.000 0.254 139 T C 0.384 174.938 174.700 -0.244 0.000 0.961 139 T CA 0.522 62.487 62.100 -0.226 0.000 0.915 139 T CB 0.204 68.973 68.868 -0.165 0.000 1.186 139 T HN 0.410 nan 8.240 nan 0.000 0.505 140 S N -1.063 114.575 115.700 -0.105 0.000 2.656 140 S HA 0.383 4.853 4.470 -0.001 0.000 0.265 140 S C -2.343 172.445 174.600 0.313 0.000 1.110 140 S CA -1.012 57.227 58.200 0.065 0.000 0.821 140 S CB -0.077 63.142 63.200 0.031 0.000 1.099 140 S HN 0.443 nan 8.310 nan 0.000 0.471 141 W N 2.921 124.348 121.300 0.212 0.000 2.322 141 W HA 0.487 5.146 4.660 -0.001 0.000 0.328 141 W C -0.189 176.428 176.519 0.162 0.000 1.395 141 W CA 0.480 57.977 57.345 0.252 0.000 1.267 141 W CB 0.276 29.843 29.460 0.178 0.000 1.259 141 W HN 0.572 nan 8.180 nan 0.000 0.560 142 K N 8.349 128.531 120.400 -0.362 0.000 2.463 142 K HA 0.175 4.495 4.320 -0.001 0.000 0.255 142 K C -1.580 174.604 176.600 -0.694 0.000 0.942 142 K CA -1.578 54.508 56.287 -0.335 0.000 0.814 142 K CB 2.407 34.785 32.500 -0.203 0.000 1.122 142 K HN 0.278 nan 8.250 nan 0.000 0.425 143 P HA -0.105 nan 4.420 nan 0.000 0.223 143 P C 0.515 177.717 177.300 -0.164 0.000 1.151 143 P CA 1.086 63.953 63.100 -0.388 0.000 0.787 143 P CB 0.362 32.091 31.700 0.048 0.000 0.788 144 L N -3.798 117.376 121.223 -0.081 0.000 2.808 144 L HA 0.356 4.695 4.340 -0.001 0.000 0.246 144 L C 0.592 177.485 176.870 0.039 0.000 1.153 144 L CA -0.632 54.195 54.840 -0.022 0.000 0.956 144 L CB -0.225 41.834 42.059 0.002 0.000 1.270 144 L HN -0.072 nan 8.230 nan 0.000 0.528 145 W N 1.479 122.650 121.300 -0.216 0.000 2.351 145 W HA 0.439 5.099 4.660 -0.001 0.000 0.311 145 W C 0.726 177.123 176.519 -0.204 0.000 1.168 145 W CA -0.899 56.331 57.345 -0.192 0.000 1.200 145 W CB 0.824 30.167 29.460 -0.196 0.000 1.221 145 W HN -0.027 nan 8.180 nan 0.000 0.519 146 L N 4.731 125.667 121.223 -0.477 0.000 4.001 146 L HA -0.332 4.007 4.340 -0.001 0.000 0.413 146 L C 0.198 176.867 176.870 -0.336 0.000 1.185 146 L CA -0.022 54.484 54.840 -0.557 0.000 0.963 146 L CB -2.114 39.404 42.059 -0.902 0.000 1.976 146 L HN 0.390 nan 8.230 nan 0.000 0.939 147 C N 0.258 119.412 119.300 -0.243 0.000 2.601 147 C HA 0.653 5.112 4.460 -0.001 0.000 0.409 147 C C 1.349 176.174 174.990 -0.275 0.000 1.293 147 C CA 0.378 59.261 59.018 -0.226 0.000 2.101 147 C CB 0.402 28.025 27.740 -0.195 0.000 2.639 147 C HN 0.623 nan 8.230 nan 0.000 0.592 148 G N 0.868 109.501 108.800 -0.279 0.000 3.086 148 G HA2 0.649 4.608 3.960 -0.001 0.000 0.282 148 G HA3 0.649 4.608 3.960 -0.001 0.000 0.282 148 G C -1.945 172.714 174.900 -0.403 0.000 1.343 148 G CA -0.336 44.574 45.100 -0.318 0.000 0.895 148 G HN 0.592 nan 8.290 nan 0.000 0.557 149 Y N -0.270 120.029 120.300 -0.002 0.000 2.341 149 Y HA 0.594 5.143 4.550 -0.001 0.000 0.337 149 Y C 0.973 176.964 175.900 0.152 0.000 1.014 149 Y CA -0.059 58.053 58.100 0.021 0.000 1.111 149 Y CB 1.976 40.389 38.460 -0.079 0.000 1.194 149 Y HN 0.700 nan 8.280 nan 0.000 0.462 150 G N 1.496 110.482 108.800 0.311 0.000 2.671 150 G HA2 0.436 4.395 3.960 -0.001 0.000 0.275 150 G HA3 0.436 4.395 3.960 -0.001 0.000 0.275 150 G C 0.115 175.268 174.900 0.422 0.000 1.368 150 G CA -0.802 44.491 45.100 0.321 0.000 1.044 150 G HN 0.700 nan 8.290 nan 0.000 0.543 151 L N -0.179 121.161 121.223 0.194 0.000 2.607 151 L HA 0.172 4.511 4.340 -0.001 0.000 0.228 151 L C 1.115 178.048 176.870 0.105 0.000 1.123 151 L CA 0.136 55.015 54.840 0.064 0.000 0.890 151 L CB 0.062 42.027 42.059 -0.156 0.000 1.103 151 L HN 0.292 nan 8.230 nan 0.000 0.468 152 T N 1.284 115.914 114.554 0.127 0.000 2.867 152 T HA -0.028 4.321 4.350 -0.001 0.000 0.297 152 T C 0.749 175.497 174.700 0.080 0.000 0.989 152 T CA 0.216 62.371 62.100 0.091 0.000 1.159 152 T CB 0.491 69.409 68.868 0.084 0.000 0.928 152 T HN 0.340 nan 8.240 nan 0.000 0.538 153 Q N 0.202 120.031 119.800 0.049 0.000 2.422 153 Q HA -0.222 4.118 4.340 -0.001 0.000 0.245 153 Q C 0.562 176.585 176.000 0.038 0.000 0.922 153 Q CA 0.786 56.610 55.803 0.034 0.000 1.192 153 Q CB -1.667 27.094 28.738 0.038 0.000 1.641 153 Q HN 0.887 nan 8.270 nan 0.000 0.552 154 S N -0.789 114.947 115.700 0.060 0.000 2.614 154 S HA 0.440 4.909 4.470 -0.001 0.000 0.265 154 S C 0.234 174.847 174.600 0.022 0.000 1.303 154 S CA -0.335 57.930 58.200 0.108 0.000 1.000 154 S CB 1.819 65.203 63.200 0.306 0.000 0.935 154 S HN 0.125 nan 8.310 nan 0.000 0.551 155 T N 1.837 116.422 114.554 0.052 0.000 2.791 155 T HA 0.474 4.823 4.350 -0.001 0.000 0.288 155 T C -0.709 174.018 174.700 0.045 0.000 0.999 155 T CA -0.528 61.567 62.100 -0.009 0.000 0.952 155 T CB 0.947 69.815 68.868 -0.000 0.000 0.938 155 T HN 0.540 nan 8.240 nan 0.000 0.444 156 V N 3.219 123.091 119.914 -0.070 0.000 2.407 156 V HA 0.688 4.807 4.120 -0.001 0.000 0.278 156 V C 0.793 176.969 176.094 0.137 0.000 1.037 156 V CA -0.597 61.726 62.300 0.038 0.000 0.900 156 V CB 1.576 33.329 31.823 -0.116 0.000 0.983 156 V HN 0.986 nan 8.190 nan 0.000 0.459 157 G N 5.380 114.291 108.800 0.185 0.000 2.368 157 G HA2 0.710 4.669 3.960 -0.001 0.000 0.320 157 G HA3 0.710 4.669 3.960 -0.001 0.000 0.320 157 G C -0.833 174.199 174.900 0.220 0.000 1.158 157 G CA -0.453 44.768 45.100 0.202 0.000 0.912 157 G HN 0.615 nan 8.290 nan 0.000 0.456 158 I N 2.707 123.420 120.570 0.239 0.000 2.406 158 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 158 I C -0.270 175.970 176.117 0.203 0.000 0.999 158 I CA -0.699 60.717 61.300 0.194 0.000 1.124 158 I CB 2.228 40.323 38.000 0.158 0.000 1.289 158 I HN 0.207 nan 8.210 nan 0.000 0.441 159 I N 5.382 126.041 120.570 0.148 0.000 2.304 159 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 159 I C 0.705 176.884 176.117 0.103 0.000 1.018 159 I CA -0.138 61.239 61.300 0.128 0.000 1.260 159 I CB 1.196 39.246 38.000 0.083 0.000 1.390 159 I HN 0.900 nan 8.210 nan 0.000 0.475 160 G N 6.234 115.115 108.800 0.136 0.000 2.587 160 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.274 160 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.274 160 G C -0.556 174.410 174.900 0.110 0.000 1.046 160 G CA -0.561 44.606 45.100 0.112 0.000 1.308 160 G HN 0.676 nan 8.290 nan 0.000 0.529 161 L N 2.839 124.166 121.223 0.173 0.000 2.375 161 L HA 0.630 4.969 4.340 -0.001 0.000 0.276 161 L C 1.059 177.965 176.870 0.060 0.000 1.162 161 L CA 0.348 55.249 54.840 0.102 0.000 0.991 161 L CB -0.246 41.880 42.059 0.112 0.000 1.315 161 L HN 0.488 nan 8.230 nan 0.000 0.431 162 G N 2.498 111.318 108.800 0.033 0.000 2.849 162 G HA2 0.231 4.190 3.960 -0.001 0.000 0.174 162 G HA3 0.231 4.190 3.960 -0.001 0.000 0.174 162 G C 0.677 175.587 174.900 0.015 0.000 1.370 162 G CA -0.461 44.657 45.100 0.029 0.000 1.040 162 G HN 0.440 nan 8.290 nan 0.000 0.582 163 R N -0.548 119.966 120.500 0.023 0.000 2.088 163 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 163 R C 2.562 178.863 176.300 0.001 0.000 1.136 163 R CA 1.369 57.481 56.100 0.019 0.000 0.926 163 R CB -1.234 29.084 30.300 0.030 0.000 0.837 163 R HN 0.563 nan 8.270 nan 0.000 0.429 164 I N 0.234 120.802 120.570 -0.002 0.000 2.118 164 I HA -0.225 3.944 4.170 -0.001 0.000 0.241 164 I C 2.600 178.684 176.117 -0.055 0.000 1.070 164 I CA 1.744 63.031 61.300 -0.022 0.000 1.327 164 I CB -1.131 36.861 38.000 -0.014 0.000 1.034 164 I HN 0.293 nan 8.210 nan 0.000 0.405 165 G N 0.328 109.098 108.800 -0.051 0.000 2.545 165 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.222 165 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.222 165 G C 1.585 176.369 174.900 -0.194 0.000 1.126 165 G CA 1.016 46.062 45.100 -0.089 0.000 0.754 165 G HN 0.506 nan 8.290 nan 0.000 0.583 166 Q N -0.058 119.660 119.800 -0.137 0.000 2.137 166 Q HA 0.240 4.579 4.340 -0.001 0.000 0.198 166 Q C 2.896 178.793 176.000 -0.171 0.000 0.960 166 Q CA 0.883 56.597 55.803 -0.148 0.000 0.847 166 Q CB -0.145 28.652 28.738 0.099 0.000 0.915 166 Q HN 0.468 nan 8.270 nan 0.000 0.448 167 A N 0.514 123.282 122.820 -0.088 0.000 2.121 167 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 167 A C 1.871 179.386 177.584 -0.115 0.000 1.154 167 A CA 0.790 52.790 52.037 -0.061 0.000 0.679 167 A CB -0.335 18.648 19.000 -0.028 0.000 0.795 167 A HN 0.275 nan 8.150 nan 0.000 0.458 168 I N -1.040 119.419 120.570 -0.184 0.000 2.429 168 I HA -0.089 4.080 4.170 -0.001 0.000 0.247 168 I C 2.905 178.850 176.117 -0.287 0.000 1.099 168 I CA 0.796 61.988 61.300 -0.180 0.000 1.422 168 I CB -0.357 37.554 38.000 -0.147 0.000 1.112 168 I HN 0.295 nan 8.210 nan 0.000 0.430 169 A N 0.979 123.443 122.820 -0.593 0.000 1.940 169 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 169 A C 2.401 179.444 177.584 -0.902 0.000 1.176 169 A CA 1.839 53.156 52.037 -1.200 0.000 0.631 169 A CB -0.687 16.998 19.000 -2.193 0.000 0.814 169 A HN 0.322 nan 8.150 nan 0.000 0.446 170 R N -0.454 119.723 120.500 -0.539 0.000 2.081 170 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 170 R C 2.204 178.535 176.300 0.051 0.000 1.131 170 R CA 1.469 57.575 56.100 0.009 0.000 0.960 170 R CB -0.168 30.223 30.300 0.152 0.000 0.856 170 R HN 0.525 nan 8.270 nan 0.000 0.436 171 R N -0.141 120.367 120.500 0.014 0.000 2.236 171 R HA 0.019 4.358 4.340 -0.001 0.000 0.208 171 R C 2.011 178.442 176.300 0.218 0.000 1.036 171 R CA 0.559 56.724 56.100 0.108 0.000 1.001 171 R CB 0.090 30.427 30.300 0.061 0.000 0.896 171 R HN 0.293 nan 8.270 nan 0.000 0.464 172 L N 0.430 121.747 121.223 0.156 0.000 2.253 172 L HA 0.013 4.352 4.340 -0.001 0.000 0.205 172 L C 2.485 179.611 176.870 0.427 0.000 1.078 172 L CA 0.605 55.591 54.840 0.244 0.000 0.805 172 L CB -0.282 41.917 42.059 0.233 0.000 0.963 172 L HN 0.062 nan 8.230 nan 0.000 0.459 173 K N 1.001 121.691 120.400 0.485 0.000 2.173 173 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 173 K C -0.777 175.992 176.600 0.281 0.000 1.046 173 K CA 1.559 58.136 56.287 0.483 0.000 0.929 173 K CB -0.565 32.193 32.500 0.429 0.000 0.720 173 K HN 0.246 nan 8.250 nan 0.000 0.453 174 P HA -0.022 nan 4.420 nan 0.000 0.255 174 P C 0.290 177.600 177.300 0.016 0.000 1.248 174 P CA 0.435 63.593 63.100 0.097 0.000 0.807 174 P CB 0.027 31.749 31.700 0.036 0.000 1.150 175 F N 0.502 120.464 119.950 0.019 0.000 2.797 175 F HA 0.327 4.853 4.527 -0.002 0.000 0.302 175 F C 1.832 177.617 175.800 -0.025 0.000 1.130 175 F CA 1.175 59.164 58.000 -0.018 0.000 1.387 175 F CB -0.031 38.933 39.000 -0.060 0.000 1.107 175 F HN 0.100 nan 8.300 nan 0.000 0.577 176 G N -0.229 108.647 108.800 0.126 0.000 2.192 176 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.193 176 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.193 176 G C -0.052 174.861 174.900 0.022 0.000 0.999 176 G CA -0.186 44.953 45.100 0.066 0.000 0.659 176 G HN 0.016 nan 8.290 nan 0.000 0.503 177 V N 1.712 121.610 119.914 -0.026 0.000 2.557 177 V HA 0.145 4.264 4.120 -0.001 0.000 0.301 177 V C 1.624 177.638 176.094 -0.134 0.000 1.026 177 V CA 1.552 63.735 62.300 -0.196 0.000 1.137 177 V CB 1.538 33.013 31.823 -0.580 0.000 0.917 177 V HN 0.565 nan 8.190 nan 0.000 0.484 178 Q N 4.623 124.359 119.800 -0.106 0.000 2.408 178 Q HA 0.130 4.469 4.340 -0.001 0.000 0.205 178 Q C 0.817 176.794 176.000 -0.037 0.000 0.919 178 Q CA 0.362 56.143 55.803 -0.037 0.000 0.932 178 Q CB 0.444 29.176 28.738 -0.010 0.000 1.058 178 Q HN 0.767 nan 8.270 nan 0.000 0.517 179 R N -0.456 119.964 120.500 -0.133 0.000 2.563 179 R HA 0.264 4.604 4.340 -0.001 0.000 0.262 179 R C -2.094 174.109 176.300 -0.162 0.000 1.128 179 R CA -0.484 55.584 56.100 -0.055 0.000 0.969 179 R CB 0.763 31.067 30.300 0.007 0.000 1.251 179 R HN -0.032 nan 8.270 nan 0.000 0.442 180 F N 4.532 124.546 119.950 0.108 0.000 2.458 180 F HA 0.539 5.065 4.527 -0.001 0.000 0.336 180 F C -0.302 175.604 175.800 0.176 0.000 1.114 180 F CA -0.576 57.488 58.000 0.106 0.000 0.987 180 F CB 1.813 40.854 39.000 0.068 0.000 1.130 180 F HN 0.196 nan 8.300 nan 0.000 0.458 181 L N 5.041 126.492 121.223 0.380 0.000 2.381 181 L HA 0.423 4.762 4.340 -0.001 0.000 0.274 181 L C -1.446 175.670 176.870 0.410 0.000 0.988 181 L CA -1.215 53.833 54.840 0.347 0.000 0.824 181 L CB 1.641 43.806 42.059 0.177 0.000 1.263 181 L HN 0.499 nan 8.230 nan 0.000 0.410 182 Y N 0.409 120.828 120.300 0.198 0.000 2.326 182 Y HA 0.637 5.186 4.550 -0.001 0.000 0.331 182 Y C -0.126 175.934 175.900 0.265 0.000 0.962 182 Y CA -1.350 56.870 58.100 0.200 0.000 1.167 182 Y CB 1.049 39.615 38.460 0.178 0.000 1.148 182 Y HN 0.386 nan 8.280 nan 0.000 0.463 183 T N 2.978 117.615 114.554 0.138 0.000 2.899 183 T HA 0.786 5.135 4.350 -0.001 0.000 0.284 183 T C 0.062 174.893 174.700 0.218 0.000 1.004 183 T CA 0.560 62.700 62.100 0.067 0.000 1.043 183 T CB 0.636 69.536 68.868 0.053 0.000 1.013 183 T HN 1.282 nan 8.240 nan 0.000 0.518 184 G N 1.443 110.450 108.800 0.346 0.000 2.338 184 G HA2 0.335 4.294 3.960 -0.001 0.000 0.295 184 G HA3 0.335 4.294 3.960 -0.001 0.000 0.295 184 G C -0.005 175.071 174.900 0.294 0.000 1.461 184 G CA -0.649 44.615 45.100 0.274 0.000 0.817 184 G HN 0.548 nan 8.290 nan 0.000 0.556 185 R N -0.427 120.153 120.500 0.133 0.000 2.075 185 R HA 0.086 4.426 4.340 -0.001 0.000 0.232 185 R C 1.201 177.535 176.300 0.056 0.000 1.126 185 R CA 1.983 58.144 56.100 0.101 0.000 0.963 185 R CB -0.078 30.248 30.300 0.044 0.000 0.858 185 R HN 0.620 nan 8.270 nan 0.000 0.435 186 Q N -0.390 119.363 119.800 -0.078 0.000 2.377 186 Q HA 0.428 4.768 4.340 -0.001 0.000 0.271 186 Q C -2.530 173.138 176.000 -0.555 0.000 1.077 186 Q CA -2.620 53.047 55.803 -0.228 0.000 0.820 186 Q CB 2.255 30.921 28.738 -0.120 0.000 1.347 186 Q HN -0.038 nan 8.270 nan 0.000 0.444 187 P HA 0.195 nan 4.420 nan 0.000 0.272 187 P C -1.245 175.892 177.300 -0.271 0.000 1.230 187 P CA -0.134 62.468 63.100 -0.830 0.000 0.788 187 P CB 0.531 31.898 31.700 -0.555 0.000 0.949 188 R N 1.900 122.374 120.500 -0.043 0.000 2.647 188 R HA 0.166 4.505 4.340 -0.001 0.000 0.295 188 R C -1.936 174.421 176.300 0.095 0.000 1.267 188 R CA -1.116 55.016 56.100 0.053 0.000 1.386 188 R CB 0.707 31.069 30.300 0.103 0.000 1.309 188 R HN 0.393 nan 8.270 nan 0.000 0.692 189 P HA -0.243 nan 4.420 nan 0.000 0.219 189 P C 0.822 178.143 177.300 0.035 0.000 1.145 189 P CA 1.333 64.485 63.100 0.087 0.000 0.813 189 P CB 0.440 32.175 31.700 0.059 0.000 0.771 190 E N -0.092 120.113 120.200 0.008 0.000 2.385 190 E HA -0.079 4.270 4.350 -0.001 0.000 0.194 190 E C 0.964 177.534 176.600 -0.051 0.000 1.013 190 E CA 0.574 56.961 56.400 -0.022 0.000 0.866 190 E CB 0.223 29.912 29.700 -0.019 0.000 0.832 190 E HN 0.296 nan 8.360 nan 0.000 0.500 191 E N -0.905 119.270 120.200 -0.042 0.000 2.481 191 E HA 0.157 4.506 4.350 -0.001 0.000 0.198 191 E C 0.943 177.473 176.600 -0.116 0.000 1.027 191 E CA 0.351 56.711 56.400 -0.067 0.000 0.900 191 E CB 0.960 30.642 29.700 -0.031 0.000 0.993 191 E HN 0.152 nan 8.360 nan 0.000 0.482 192 A N 0.476 123.223 122.820 -0.122 0.000 2.167 192 A HA 0.447 4.766 4.320 -0.001 0.000 0.208 192 A C 2.154 179.691 177.584 -0.078 0.000 1.198 192 A CA 0.624 52.578 52.037 -0.139 0.000 0.863 192 A CB -0.082 18.881 19.000 -0.061 0.000 0.904 192 A HN 0.233 nan 8.150 nan 0.000 0.484 193 A N 0.582 123.342 122.820 -0.100 0.000 1.917 193 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 193 A C 1.938 179.394 177.584 -0.215 0.000 1.182 193 A CA 1.982 53.956 52.037 -0.105 0.000 0.633 193 A CB -0.590 18.356 19.000 -0.089 0.000 0.819 193 A HN 0.640 nan 8.150 nan 0.000 0.448 194 E N -1.332 118.597 120.200 -0.453 0.000 2.118 194 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 194 E C 0.918 177.106 176.600 -0.686 0.000 0.992 194 E CA 1.443 57.428 56.400 -0.692 0.000 0.804 194 E CB -0.126 28.884 29.700 -1.151 0.000 0.741 194 E HN 0.691 nan 8.360 nan 0.000 0.458 195 F N -0.231 119.667 119.950 -0.087 0.000 2.678 195 F HA 0.290 4.816 4.527 -0.002 0.000 0.305 195 F C 0.675 176.519 175.800 0.073 0.000 1.090 195 F CA -0.093 57.877 58.000 -0.050 0.000 1.272 195 F CB 0.208 39.043 39.000 -0.275 0.000 1.060 195 F HN -0.109 nan 8.300 nan 0.000 0.576 196 Q N -0.116 119.763 119.800 0.132 0.000 2.468 196 Q HA -0.225 4.114 4.340 -0.001 0.000 0.256 196 Q C 0.534 176.675 176.000 0.236 0.000 0.984 196 Q CA 0.314 56.209 55.803 0.154 0.000 1.110 196 Q CB -1.633 27.193 28.738 0.146 0.000 1.527 196 Q HN 0.464 nan 8.270 nan 0.000 0.535 197 A N 1.394 124.381 122.820 0.279 0.000 2.531 197 A HA 0.177 4.496 4.320 -0.001 0.000 0.236 197 A C 0.275 178.141 177.584 0.470 0.000 1.062 197 A CA 0.393 52.651 52.037 0.369 0.000 0.760 197 A CB 0.320 19.443 19.000 0.205 0.000 0.995 197 A HN 0.329 nan 8.150 nan 0.000 0.501 198 E N 2.240 122.713 120.200 0.455 0.000 2.081 198 E HA 0.362 4.711 4.350 -0.001 0.000 0.276 198 E C -1.028 175.736 176.600 0.273 0.000 0.950 198 E CA -0.621 55.982 56.400 0.338 0.000 0.776 198 E CB 0.433 30.247 29.700 0.189 0.000 1.094 198 E HN 0.501 nan 8.360 nan 0.000 0.402 199 F N 5.515 125.451 119.950 -0.025 0.000 2.578 199 F HA 0.260 4.786 4.527 -0.001 0.000 0.381 199 F C -0.879 174.795 175.800 -0.210 0.000 1.069 199 F CA 0.080 57.782 58.000 -0.496 0.000 1.231 199 F CB 0.647 39.375 39.000 -0.453 0.000 1.086 199 F HN 0.251 nan 8.300 nan 0.000 0.564 200 V N 5.296 124.732 119.914 -0.796 0.000 3.160 200 V HA 0.605 4.724 4.120 -0.001 0.000 0.310 200 V C -0.705 174.967 176.094 -0.703 0.000 1.181 200 V CA -0.149 61.767 62.300 -0.639 0.000 1.047 200 V CB 2.514 34.189 31.823 -0.247 0.000 1.068 200 V HN 1.043 nan 8.190 nan 0.000 0.441 201 S N 1.351 116.790 115.700 -0.435 0.000 2.652 201 S HA 0.241 4.711 4.470 -0.001 0.000 0.270 201 S C 0.999 175.515 174.600 -0.140 0.000 1.243 201 S CA 0.436 58.467 58.200 -0.280 0.000 0.999 201 S CB 1.319 64.406 63.200 -0.188 0.000 0.973 201 S HN 0.867 nan 8.310 nan 0.000 0.544 202 T N 2.496 117.018 114.554 -0.053 0.000 2.759 202 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 202 T C -1.026 173.676 174.700 0.004 0.000 1.042 202 T CA 1.657 63.789 62.100 0.053 0.000 1.140 202 T CB -1.643 67.297 68.868 0.120 0.000 0.864 202 T HN 0.560 nan 8.240 nan 0.000 0.455 203 P HA -0.088 nan 4.420 nan 0.000 0.212 203 P C 1.675 178.913 177.300 -0.104 0.000 1.178 203 P CA 1.016 64.070 63.100 -0.077 0.000 0.915 203 P CB -0.034 31.626 31.700 -0.066 0.000 0.788 204 E N -0.867 119.278 120.200 -0.092 0.000 2.204 204 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 204 E C 1.983 178.532 176.600 -0.085 0.000 0.990 204 E CA 0.681 57.029 56.400 -0.088 0.000 0.821 204 E CB -0.922 28.728 29.700 -0.083 0.000 0.750 204 E HN 0.188 nan 8.360 nan 0.000 0.477 205 L N 0.961 122.140 121.223 -0.073 0.000 1.948 205 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 205 L C 2.318 179.128 176.870 -0.100 0.000 1.074 205 L CA 2.201 57.021 54.840 -0.033 0.000 0.753 205 L CB -0.759 41.331 42.059 0.053 0.000 0.888 205 L HN 0.072 nan 8.230 nan 0.000 0.432 206 A N -0.736 121.930 122.820 -0.256 0.000 2.042 206 A HA -0.219 4.101 4.320 -0.001 0.000 0.222 206 A C 2.284 179.674 177.584 -0.323 0.000 1.167 206 A CA 2.066 53.770 52.037 -0.555 0.000 0.649 206 A CB -1.119 17.181 19.000 -1.166 0.000 0.809 206 A HN 0.629 nan 8.150 nan 0.000 0.457 207 A N -2.175 120.513 122.820 -0.220 0.000 2.030 207 A HA 0.048 4.367 4.320 -0.001 0.000 0.215 207 A C 1.947 179.464 177.584 -0.111 0.000 1.164 207 A CA 0.959 52.903 52.037 -0.156 0.000 0.697 207 A CB -0.070 18.854 19.000 -0.127 0.000 0.827 207 A HN 0.458 nan 8.150 nan 0.000 0.457 208 Q N 0.080 119.828 119.800 -0.088 0.000 2.282 208 Q HA 0.202 4.541 4.340 -0.001 0.000 0.206 208 Q C -0.322 175.655 176.000 -0.039 0.000 0.878 208 Q CA 0.140 55.910 55.803 -0.055 0.000 0.944 208 Q CB 0.593 29.311 28.738 -0.035 0.000 1.100 208 Q HN 0.487 nan 8.270 nan 0.000 0.509 209 S N 1.038 116.713 115.700 -0.041 0.000 2.525 209 S HA 0.217 4.686 4.470 -0.001 0.000 0.290 209 S C 0.383 174.947 174.600 -0.061 0.000 1.152 209 S CA -0.618 57.578 58.200 -0.007 0.000 1.072 209 S CB 1.433 64.666 63.200 0.056 0.000 1.027 209 S HN 0.101 nan 8.310 nan 0.000 0.500 210 D N 0.593 120.961 120.400 -0.053 0.000 2.327 210 D HA 0.170 4.809 4.640 -0.001 0.000 0.205 210 D C -0.574 175.411 176.300 -0.525 0.000 0.989 210 D CA 1.038 54.885 54.000 -0.255 0.000 0.873 210 D CB 0.286 41.000 40.800 -0.143 0.000 0.955 210 D HN 0.373 nan 8.370 nan 0.000 0.515 211 F N 0.245 120.187 119.950 -0.013 0.000 2.581 211 F HA 0.457 4.984 4.527 -0.001 0.000 0.311 211 F C -0.289 175.548 175.800 0.061 0.000 1.113 211 F CA -0.794 57.214 58.000 0.014 0.000 0.935 211 F CB 2.123 41.112 39.000 -0.018 0.000 1.232 211 F HN -0.368 nan 8.300 nan 0.000 0.445 212 I N 3.715 124.448 120.570 0.272 0.000 2.466 212 I HA 0.542 4.712 4.170 -0.001 0.000 0.289 212 I C -1.289 174.908 176.117 0.135 0.000 1.026 212 I CA -0.946 60.518 61.300 0.272 0.000 1.078 212 I CB 2.032 40.308 38.000 0.461 0.000 1.249 212 I HN 0.222 nan 8.210 nan 0.000 0.429 213 V N 6.992 126.958 119.914 0.086 0.000 2.487 213 V HA 0.374 4.493 4.120 -0.001 0.000 0.298 213 V C -0.156 175.916 176.094 -0.037 0.000 1.028 213 V CA -0.756 61.522 62.300 -0.036 0.000 0.860 213 V CB 2.078 33.893 31.823 -0.013 0.000 0.991 213 V HN 0.363 nan 8.190 nan 0.000 0.427 214 V N 4.087 123.919 119.914 -0.137 0.000 2.333 214 V HA 0.689 4.809 4.120 -0.001 0.000 0.274 214 V C 0.605 176.659 176.094 -0.067 0.000 1.028 214 V CA -0.005 62.246 62.300 -0.082 0.000 0.851 214 V CB 1.231 32.988 31.823 -0.111 0.000 1.000 214 V HN 1.017 nan 8.190 nan 0.000 0.456 215 A N 4.418 127.224 122.820 -0.025 0.000 3.308 215 A HA 0.589 4.909 4.320 -0.001 0.000 0.275 215 A C -0.011 177.574 177.584 0.002 0.000 0.950 215 A CA -0.277 51.749 52.037 -0.019 0.000 0.987 215 A CB 0.185 19.173 19.000 -0.020 0.000 1.146 215 A HN 0.974 nan 8.150 nan 0.000 0.488 216 C N -0.732 118.568 119.300 -0.001 0.000 2.667 216 C HA 0.891 5.350 4.460 -0.001 0.000 0.323 216 C C 0.508 175.497 174.990 -0.002 0.000 1.214 216 C CA -0.598 58.425 59.018 0.008 0.000 1.721 216 C CB 1.038 28.786 27.740 0.014 0.000 2.275 216 C HN 0.510 nan 8.230 nan 0.000 0.491 217 S N 0.855 116.554 115.700 -0.001 0.000 2.589 217 S HA 0.393 4.863 4.470 -0.001 0.000 0.265 217 S C -0.335 174.259 174.600 -0.011 0.000 1.342 217 S CA -0.376 57.819 58.200 -0.008 0.000 1.005 217 S CB 0.443 63.634 63.200 -0.016 0.000 0.909 217 S HN 0.955 nan 8.310 nan 0.000 0.555 218 L N 2.825 124.042 121.223 -0.012 0.000 2.264 218 L HA 0.509 4.848 4.340 -0.001 0.000 0.287 218 L C 0.058 176.920 176.870 -0.013 0.000 1.039 218 L CA 0.202 55.034 54.840 -0.014 0.000 0.829 218 L CB 0.103 42.152 42.059 -0.015 0.000 1.211 218 L HN 0.873 nan 8.230 nan 0.000 0.427 219 T N 1.643 116.189 114.554 -0.014 0.000 2.907 219 T HA 0.580 4.929 4.350 -0.001 0.000 0.290 219 T C -2.167 172.525 174.700 -0.012 0.000 1.066 219 T CA -1.850 60.243 62.100 -0.012 0.000 1.012 219 T CB 1.475 70.336 68.868 -0.011 0.000 1.184 219 T HN 0.247 nan 8.240 nan 0.000 0.522 220 P HA -0.070 nan 4.420 nan 0.000 0.217 220 P C 1.441 178.734 177.300 -0.012 0.000 1.148 220 P CA 1.484 64.578 63.100 -0.009 0.000 0.834 220 P CB -0.219 31.478 31.700 -0.006 0.000 0.783 221 A N -0.982 121.831 122.820 -0.011 0.000 2.067 221 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 221 A C 2.116 179.688 177.584 -0.020 0.000 1.156 221 A CA 1.932 53.962 52.037 -0.012 0.000 0.683 221 A CB -1.480 17.517 19.000 -0.005 0.000 0.808 221 A HN 0.342 nan 8.150 nan 0.000 0.455 222 T N -2.373 112.167 114.554 -0.023 0.000 3.044 222 T HA 0.083 4.432 4.350 -0.001 0.000 0.255 222 T C 0.753 175.428 174.700 -0.042 0.000 1.073 222 T CA 0.424 62.504 62.100 -0.034 0.000 1.125 222 T CB -0.409 68.443 68.868 -0.026 0.000 0.908 222 T HN 0.516 nan 8.240 nan 0.000 0.480 223 E N 1.411 121.593 120.200 -0.031 0.000 2.465 223 E HA 0.298 4.647 4.350 -0.001 0.000 0.260 223 E C 1.242 177.819 176.600 -0.038 0.000 0.980 223 E CA 0.654 57.037 56.400 -0.029 0.000 0.927 223 E CB -0.447 29.241 29.700 -0.019 0.000 0.934 223 E HN 0.568 nan 8.360 nan 0.000 0.459 224 G N 4.687 113.463 108.800 -0.039 0.000 2.187 224 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.261 224 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.261 224 G C 0.665 175.506 174.900 -0.099 0.000 1.000 224 G CA 0.335 45.405 45.100 -0.050 0.000 0.718 224 G HN 0.582 nan 8.290 nan 0.000 0.519 225 L N -0.496 120.654 121.223 -0.121 0.000 2.191 225 L HA 0.056 4.395 4.340 -0.001 0.000 0.212 225 L C 0.878 177.542 176.870 -0.345 0.000 1.103 225 L CA 1.833 56.569 54.840 -0.174 0.000 0.769 225 L CB -0.646 41.326 42.059 -0.146 0.000 0.908 225 L HN 0.435 nan 8.230 nan 0.000 0.438 226 C N 2.092 121.142 119.300 -0.417 0.000 2.242 226 C HA 0.384 4.843 4.460 -0.001 0.000 0.317 226 C C 0.438 175.014 174.990 -0.691 0.000 1.087 226 C CA -1.108 57.423 59.018 -0.812 0.000 1.535 226 C CB -0.699 26.606 27.740 -0.724 0.000 1.893 226 C HN 0.610 nan 8.230 nan 0.000 0.426 227 N N 1.295 119.628 118.700 -0.610 0.000 3.294 227 N HA 0.362 5.101 4.740 -0.001 0.000 0.355 227 N C 0.957 176.329 175.510 -0.230 0.000 1.497 227 N CA -0.972 51.904 53.050 -0.291 0.000 0.707 227 N CB 0.345 38.777 38.487 -0.091 0.000 1.732 227 N HN 0.248 nan 8.380 nan 0.000 0.640 228 K N -0.420 120.025 120.400 0.074 0.000 2.015 228 K HA -0.246 4.073 4.320 -0.001 0.000 0.216 228 K C 0.637 177.264 176.600 0.046 0.000 1.052 228 K CA 2.188 58.557 56.287 0.137 0.000 0.937 228 K CB -0.527 32.026 32.500 0.088 0.000 0.719 228 K HN 0.484 nan 8.250 nan 0.000 0.446 229 D N -0.145 120.252 120.400 -0.005 0.000 2.116 229 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 229 D C 1.809 178.074 176.300 -0.059 0.000 0.998 229 D CA 1.373 55.358 54.000 -0.025 0.000 0.836 229 D CB -0.309 40.478 40.800 -0.022 0.000 0.951 229 D HN 0.264 nan 8.370 nan 0.000 0.449 230 F N 0.791 120.582 119.950 -0.265 0.000 2.102 230 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 230 F C 2.077 177.695 175.800 -0.303 0.000 1.105 230 F CA 1.276 59.070 58.000 -0.344 0.000 1.239 230 F CB -0.324 38.346 39.000 -0.551 0.000 0.991 230 F HN -0.183 nan 8.300 nan 0.000 0.474 231 F N 0.733 120.704 119.950 0.036 0.000 2.234 231 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 231 F C 2.503 178.216 175.800 -0.145 0.000 1.087 231 F CA 1.128 59.073 58.000 -0.091 0.000 1.340 231 F CB -1.283 37.670 39.000 -0.078 0.000 1.031 231 F HN 0.095 nan 8.300 nan 0.000 0.500 232 Q N 0.409 120.235 119.800 0.044 0.000 2.119 232 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 232 Q C 0.944 176.894 176.000 -0.082 0.000 0.972 232 Q CA 0.880 56.674 55.803 -0.015 0.000 0.847 232 Q CB -0.073 28.657 28.738 -0.014 0.000 0.903 232 Q HN 0.387 nan 8.270 nan 0.000 0.433 236 E N 0.267 120.378 120.200 -0.150 0.000 2.510 236 E HA -0.122 4.227 4.350 -0.001 0.000 0.202 236 E C 0.450 176.928 176.600 -0.204 0.000 1.072 236 E CA 1.469 57.785 56.400 -0.141 0.000 0.883 236 E CB -0.215 29.424 29.700 -0.102 0.000 0.818 236 E HN 0.616 nan 8.360 nan 0.000 0.548 237 T N -2.548 111.811 114.554 -0.324 0.000 3.044 237 T HA 0.521 4.871 4.350 -0.001 0.000 0.260 237 T C 0.584 174.886 174.700 -0.663 0.000 1.019 237 T CA -0.124 61.594 62.100 -0.637 0.000 0.921 237 T CB 0.679 69.032 68.868 -0.859 0.000 1.053 237 T HN 0.275 nan 8.240 nan 0.000 0.533 238 A N 1.176 123.757 122.820 -0.399 0.000 2.302 238 A HA 0.727 5.047 4.320 -0.001 0.000 0.285 238 A C -0.159 177.281 177.584 -0.240 0.000 1.105 238 A CA -0.563 51.258 52.037 -0.360 0.000 0.816 238 A CB 0.830 19.698 19.000 -0.219 0.000 1.067 238 A HN 0.321 nan 8.150 nan 0.000 0.489 239 V N 1.452 121.213 119.914 -0.255 0.000 2.513 239 V HA 0.441 4.560 4.120 -0.001 0.000 0.299 239 V C -0.792 175.392 176.094 0.150 0.000 1.035 239 V CA -0.292 61.982 62.300 -0.044 0.000 0.889 239 V CB 1.306 33.108 31.823 -0.036 0.000 0.988 239 V HN 0.748 nan 8.190 nan 0.000 0.440 240 F N 6.078 126.056 119.950 0.047 0.000 2.426 240 F HA 0.710 5.237 4.527 -0.001 0.000 0.348 240 F C -0.661 175.199 175.800 0.099 0.000 1.124 240 F CA -0.801 57.273 58.000 0.124 0.000 1.008 240 F CB 0.830 39.934 39.000 0.174 0.000 1.139 240 F HN 0.217 nan 8.300 nan 0.000 0.452 241 I N 5.264 125.517 120.570 -0.528 0.000 2.509 241 I HA 0.353 4.522 4.170 -0.001 0.000 0.293 241 I C -1.011 174.707 176.117 -0.665 0.000 1.020 241 I CA -0.785 60.241 61.300 -0.457 0.000 1.088 241 I CB 1.679 39.570 38.000 -0.182 0.000 1.267 241 I HN 0.587 nan 8.210 nan 0.000 0.430 242 N N 5.498 123.925 118.700 -0.455 0.000 2.371 242 N HA 0.520 5.260 4.740 -0.001 0.000 0.291 242 N C -0.554 174.847 175.510 -0.183 0.000 1.053 242 N CA -0.484 52.371 53.050 -0.326 0.000 0.870 242 N CB 1.507 39.836 38.487 -0.264 0.000 1.503 242 N HN 0.496 nan 8.380 nan 0.000 0.485 243 I N 0.148 120.634 120.570 -0.141 0.000 3.813 243 I HA 0.503 4.672 4.170 -0.001 0.000 0.323 243 I C 0.268 176.335 176.117 -0.085 0.000 1.536 243 I CA -0.211 61.027 61.300 -0.104 0.000 1.083 243 I CB 0.336 38.295 38.000 -0.068 0.000 1.265 243 I HN 0.164 nan 8.210 nan 0.000 0.507 244 S N 0.780 116.423 115.700 -0.095 0.000 2.566 244 S HA 0.512 4.981 4.470 -0.001 0.000 0.166 244 S C 0.473 175.017 174.600 -0.094 0.000 0.811 244 S CA -0.079 58.082 58.200 -0.065 0.000 0.940 244 S CB 0.221 63.392 63.200 -0.047 0.000 0.768 244 S HN 0.271 nan 8.310 nan 0.000 0.534 245 R N 0.337 120.786 120.500 -0.085 0.000 2.564 245 R HA 0.395 4.734 4.340 -0.001 0.000 0.284 245 R C 0.857 177.113 176.300 -0.074 0.000 1.031 245 R CA -0.254 55.790 56.100 -0.093 0.000 0.904 245 R CB 0.989 31.257 30.300 -0.053 0.000 1.199 245 R HN 0.554 nan 8.270 nan 0.000 0.443 246 G N 1.341 110.086 108.800 -0.091 0.000 2.517 246 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.222 246 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.222 246 G C 0.522 175.413 174.900 -0.016 0.000 1.109 246 G CA 0.951 46.020 45.100 -0.052 0.000 0.746 246 G HN 0.509 nan 8.290 nan 0.000 0.576 247 D N -0.440 119.946 120.400 -0.024 0.000 2.347 247 D HA 0.031 4.670 4.640 -0.001 0.000 0.215 247 D C 2.458 178.751 176.300 -0.011 0.000 0.976 247 D CA 0.052 54.044 54.000 -0.013 0.000 0.884 247 D CB 0.182 40.970 40.800 -0.021 0.000 0.915 247 D HN 0.247 nan 8.370 nan 0.000 0.526 248 V N -0.008 119.900 119.914 -0.011 0.000 2.809 248 V HA -0.037 4.082 4.120 -0.001 0.000 0.256 248 V C 0.942 177.026 176.094 -0.018 0.000 1.080 248 V CA 0.603 62.889 62.300 -0.023 0.000 1.102 248 V CB -0.062 31.747 31.823 -0.024 0.000 0.705 248 V HN -0.037 nan 8.190 nan 0.000 0.475 249 V N 0.670 120.608 119.914 0.041 0.000 2.630 249 V HA 0.370 4.489 4.120 -0.001 0.000 0.305 249 V C -0.046 176.100 176.094 0.087 0.000 1.046 249 V CA -0.815 61.542 62.300 0.095 0.000 0.934 249 V CB 1.887 33.862 31.823 0.253 0.000 1.003 249 V HN 0.356 nan 8.190 nan 0.000 0.451 250 N N 2.643 121.413 118.700 0.116 0.000 2.527 250 N HA 0.204 4.943 4.740 -0.001 0.000 0.236 250 N C 0.814 176.429 175.510 0.174 0.000 0.999 250 N CA -0.093 53.026 53.050 0.116 0.000 0.935 250 N CB 1.470 40.013 38.487 0.094 0.000 1.132 250 N HN 0.690 nan 8.380 nan 0.000 0.511 251 Q N 1.432 121.312 119.800 0.134 0.000 2.181 251 Q HA -0.179 4.161 4.340 -0.001 0.000 0.205 251 Q C 0.490 176.589 176.000 0.164 0.000 0.980 251 Q CA 1.464 57.353 55.803 0.143 0.000 0.862 251 Q CB 0.148 28.961 28.738 0.125 0.000 0.905 251 Q HN 0.590 nan 8.270 nan 0.000 0.429 252 D N 0.373 120.855 120.400 0.137 0.000 2.178 252 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 252 D C 1.246 177.641 176.300 0.159 0.000 0.974 252 D CA 0.935 55.010 54.000 0.125 0.000 0.841 252 D CB 0.117 40.960 40.800 0.072 0.000 0.953 252 D HN 0.134 nan 8.370 nan 0.000 0.478 253 D N -0.407 120.088 120.400 0.157 0.000 2.162 253 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 253 D C 2.080 178.444 176.300 0.108 0.000 0.967 253 D CA 0.242 54.347 54.000 0.176 0.000 0.840 253 D CB -0.175 40.772 40.800 0.244 0.000 0.972 253 D HN 0.208 nan 8.370 nan 0.000 0.482 254 L N 0.490 121.731 121.223 0.031 0.000 2.046 254 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 254 L C 2.271 178.997 176.870 -0.240 0.000 1.077 254 L CA 1.584 56.157 54.840 -0.445 0.000 0.747 254 L CB -1.053 40.817 42.059 -0.315 0.000 0.896 254 L HN 0.041 nan 8.230 nan 0.000 0.432 255 Y N -0.263 119.968 120.300 -0.116 0.000 2.145 255 Y HA -0.268 4.282 4.550 -0.001 0.000 0.286 255 Y C 2.726 178.581 175.900 -0.074 0.000 1.145 255 Y CA 2.253 60.313 58.100 -0.067 0.000 1.148 255 Y CB -0.432 38.027 38.460 -0.001 0.000 0.981 255 Y HN 0.367 nan 8.280 nan 0.000 0.507 256 Q N 0.918 120.675 119.800 -0.072 0.000 2.124 256 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 256 Q C 2.309 178.186 176.000 -0.206 0.000 0.977 256 Q CA 1.613 57.326 55.803 -0.149 0.000 0.850 256 Q CB -0.480 28.282 28.738 0.040 0.000 0.901 256 Q HN 0.651 nan 8.270 nan 0.000 0.429 257 A N 0.587 123.295 122.820 -0.187 0.000 1.902 257 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 257 A C 2.222 179.664 177.584 -0.236 0.000 1.181 257 A CA 1.142 53.062 52.037 -0.195 0.000 0.623 257 A CB -0.580 18.254 19.000 -0.276 0.000 0.818 257 A HN 0.410 nan 8.150 nan 0.000 0.443 258 L N -1.189 119.855 121.223 -0.299 0.000 2.240 258 L HA -0.047 4.292 4.340 -0.001 0.000 0.211 258 L C 2.936 179.646 176.870 -0.267 0.000 1.106 258 L CA 0.718 55.404 54.840 -0.256 0.000 0.793 258 L CB -0.344 41.577 42.059 -0.230 0.000 0.927 258 L HN 0.428 nan 8.230 nan 0.000 0.446 259 A N 0.013 122.599 122.820 -0.390 0.000 1.898 259 A HA -0.139 4.180 4.320 -0.001 0.000 0.214 259 A C 2.516 179.979 177.584 -0.201 0.000 1.183 259 A CA 1.598 53.423 52.037 -0.353 0.000 0.622 259 A CB -0.440 18.231 19.000 -0.548 0.000 0.824 259 A HN 0.454 nan 8.150 nan 0.000 0.444 260 S N -1.820 113.774 115.700 -0.177 0.000 2.362 260 S HA 0.374 4.843 4.470 -0.001 0.000 0.221 260 S C 1.380 175.924 174.600 -0.092 0.000 1.032 260 S CA 1.273 59.407 58.200 -0.109 0.000 0.973 260 S CB -0.307 62.840 63.200 -0.087 0.000 0.849 260 S HN 1.826 nan 8.310 nan 0.000 0.465 261 G N 0.939 109.676 108.800 -0.105 0.000 2.165 261 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.144 261 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.144 261 G C 0.590 175.439 174.900 -0.084 0.000 1.049 261 G CA 0.058 45.106 45.100 -0.087 0.000 0.741 261 G HN 0.232 nan 8.290 nan 0.000 0.493 262 K N 0.090 120.436 120.400 -0.090 0.000 2.057 262 K HA 0.090 4.409 4.320 -0.001 0.000 0.207 262 K C 1.619 178.170 176.600 -0.082 0.000 1.049 262 K CA 1.750 57.995 56.287 -0.069 0.000 0.931 262 K CB -0.114 32.361 32.500 -0.041 0.000 0.714 262 K HN 0.908 nan 8.250 nan 0.000 0.440 263 I N -5.633 114.875 120.570 -0.104 0.000 3.145 263 I HA 0.472 4.641 4.170 -0.001 0.000 0.313 263 I C 0.672 176.726 176.117 -0.104 0.000 1.122 263 I CA -0.784 60.453 61.300 -0.105 0.000 0.987 263 I CB 2.016 39.968 38.000 -0.080 0.000 1.236 263 I HN -0.236 nan 8.210 nan 0.000 0.453 264 A N 2.251 125.007 122.820 -0.107 0.000 1.975 264 A HA 0.738 5.058 4.320 -0.001 0.000 0.215 264 A C 1.029 178.596 177.584 -0.028 0.000 1.170 264 A CA 1.105 53.106 52.037 -0.060 0.000 0.656 264 A CB -0.309 18.654 19.000 -0.061 0.000 0.821 264 A HN 1.363 nan 8.150 nan 0.000 0.449 265 A N -2.697 120.108 122.820 -0.026 0.000 2.567 265 A HA 0.687 5.006 4.320 -0.001 0.000 0.291 265 A C -0.861 176.748 177.584 0.042 0.000 1.048 265 A CA 0.025 52.062 52.037 -0.001 0.000 0.661 265 A CB -0.094 18.916 19.000 0.017 0.000 1.288 265 A HN 1.704 nan 8.150 nan 0.000 0.424 266 A N -0.521 122.330 122.820 0.053 0.000 2.498 266 A HA 0.911 5.230 4.320 -0.001 0.000 0.298 266 A C -0.127 177.494 177.584 0.061 0.000 1.075 266 A CA -0.144 51.964 52.037 0.119 0.000 0.714 266 A CB 1.768 20.873 19.000 0.174 0.000 1.299 266 A HN 2.391 nan 8.150 nan 0.000 0.407 267 G N 0.923 109.740 108.800 0.029 0.000 2.730 267 G HA2 0.570 4.529 3.960 -0.001 0.000 0.291 267 G HA3 0.570 4.529 3.960 -0.001 0.000 0.291 267 G C -1.089 173.780 174.900 -0.053 0.000 1.456 267 G CA -0.315 44.777 45.100 -0.014 0.000 0.996 267 G HN 0.612 nan 8.290 nan 0.000 0.528 268 L N 1.900 123.103 121.223 -0.033 0.000 2.313 268 L HA 0.409 4.749 4.340 -0.001 0.000 0.283 268 L C 0.241 177.071 176.870 -0.067 0.000 1.013 268 L CA -0.743 54.065 54.840 -0.054 0.000 0.816 268 L CB 2.424 44.473 42.059 -0.017 0.000 1.236 268 L HN 0.568 nan 8.230 nan 0.000 0.419 269 D N 1.782 122.124 120.400 -0.096 0.000 2.369 269 D HA 0.150 4.789 4.640 -0.001 0.000 0.211 269 D C -0.332 175.851 176.300 -0.195 0.000 1.077 269 D CA 0.191 54.137 54.000 -0.091 0.000 0.842 269 D CB 0.741 41.508 40.800 -0.056 0.000 0.947 269 D HN 0.240 nan 8.370 nan 0.000 0.509 270 V N -2.008 117.774 119.914 -0.221 0.000 3.012 270 V HA 0.823 4.942 4.120 -0.001 0.000 0.307 270 V C -0.342 175.652 176.094 -0.166 0.000 1.166 270 V CA -0.308 61.806 62.300 -0.311 0.000 0.974 270 V CB 1.318 32.883 31.823 -0.430 0.000 1.040 270 V HN 0.087 nan 8.190 nan 0.000 0.428 271 T N 0.002 114.468 114.554 -0.146 0.000 2.716 271 T HA 0.793 5.143 4.350 -0.001 0.000 0.286 271 T C -0.422 174.225 174.700 -0.088 0.000 1.052 271 T CA -0.642 61.394 62.100 -0.107 0.000 1.024 271 T CB 1.929 70.718 68.868 -0.133 0.000 1.349 271 T HN 1.106 nan 8.240 nan 0.000 0.525 272 S N 2.722 118.376 115.700 -0.078 0.000 2.789 272 S HA 0.603 5.072 4.470 -0.001 0.000 0.286 272 S C -2.504 172.072 174.600 -0.039 0.000 1.153 272 S CA -0.791 57.381 58.200 -0.046 0.000 1.084 272 S CB 1.391 64.579 63.200 -0.020 0.000 1.036 272 S HN 0.805 nan 8.310 nan 0.000 0.484 273 P HA 0.494 nan 4.420 nan 0.000 0.306 273 P C -1.076 176.200 177.300 -0.041 0.000 1.309 273 P CA -0.630 62.454 63.100 -0.028 0.000 0.759 273 P CB 0.974 32.669 31.700 -0.009 0.000 1.314 274 E N 0.305 120.490 120.200 -0.025 0.000 2.199 274 E HA 0.368 4.717 4.350 -0.001 0.000 0.265 274 E C -1.948 174.652 176.600 -0.001 0.000 0.882 274 E CA -1.645 54.746 56.400 -0.015 0.000 0.759 274 E CB 1.230 30.932 29.700 0.004 0.000 1.148 274 E HN 0.434 nan 8.360 nan 0.000 0.412 275 P HA 0.183 nan 4.420 nan 0.000 0.281 275 P C -0.420 176.869 177.300 -0.018 0.000 1.252 275 P CA -0.700 62.397 63.100 -0.004 0.000 0.778 275 P CB 0.875 32.579 31.700 0.007 0.000 0.895 276 L N 6.184 127.379 121.223 -0.047 0.000 2.578 276 L HA 0.125 4.464 4.340 -0.001 0.000 0.279 276 L C -2.078 174.778 176.870 -0.023 0.000 1.227 276 L CA -0.928 53.860 54.840 -0.087 0.000 0.900 276 L CB -0.735 41.226 42.059 -0.163 0.000 1.144 276 L HN 0.339 nan 8.230 nan 0.000 0.496 277 P HA 0.052 nan 4.420 nan 0.000 0.267 277 P C 0.556 177.897 177.300 0.068 0.000 1.200 277 P CA 0.152 63.286 63.100 0.057 0.000 0.772 277 P CB 0.422 32.175 31.700 0.088 0.000 0.855 278 T N -1.978 112.604 114.554 0.046 0.000 3.007 278 T HA -0.131 4.219 4.350 -0.001 0.000 0.270 278 T C 0.993 175.723 174.700 0.049 0.000 1.107 278 T CA 1.005 63.131 62.100 0.043 0.000 1.118 278 T CB -0.707 68.178 68.868 0.029 0.000 0.889 278 T HN 0.467 nan 8.240 nan 0.000 0.506 279 N N 0.264 118.994 118.700 0.050 0.000 2.230 279 N HA -0.027 4.712 4.740 -0.001 0.000 0.202 279 N C 0.226 175.748 175.510 0.020 0.000 1.119 279 N CA -0.410 52.656 53.050 0.027 0.000 0.851 279 N CB -0.734 37.756 38.487 0.005 0.000 0.990 279 N HN 0.498 nan 8.380 nan 0.000 0.497 280 H N 2.114 121.164 119.070 -0.034 0.000 2.871 280 H HA 0.092 4.647 4.556 -0.001 0.000 0.355 280 H C -1.480 173.803 175.328 -0.076 0.000 1.092 280 H CA -0.609 55.404 56.048 -0.059 0.000 1.420 280 H CB 1.512 31.249 29.762 -0.042 0.000 1.400 280 H HN -0.081 nan 8.280 nan 0.000 0.604 281 P HA -0.131 nan 4.420 nan 0.000 0.216 281 P C 1.883 179.255 177.300 0.120 0.000 1.150 281 P CA 0.990 63.894 63.100 -0.326 0.000 0.837 281 P CB 0.200 31.284 31.700 -1.027 0.000 0.786 282 L N -1.493 119.976 121.223 0.410 0.000 2.127 282 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 282 L C 1.987 178.983 176.870 0.210 0.000 1.089 282 L CA 1.165 56.216 54.840 0.352 0.000 0.757 282 L CB -0.682 41.515 42.059 0.230 0.000 0.899 282 L HN 0.028 nan 8.230 nan 0.000 0.434 283 L N -0.504 120.827 121.223 0.181 0.000 2.627 283 L HA -0.034 4.305 4.340 -0.001 0.000 0.233 283 L C 2.043 178.968 176.870 0.091 0.000 1.144 283 L CA 0.627 55.530 54.840 0.104 0.000 0.892 283 L CB -0.396 41.713 42.059 0.082 0.000 1.039 283 L HN 0.373 nan 8.230 nan 0.000 0.442 284 T N -3.849 110.777 114.554 0.119 0.000 3.040 284 T HA 0.222 4.571 4.350 -0.001 0.000 0.250 284 T C 0.615 175.372 174.700 0.095 0.000 1.058 284 T CA -0.186 61.973 62.100 0.099 0.000 0.988 284 T CB 0.043 68.977 68.868 0.110 0.000 0.993 284 T HN 0.030 nan 8.240 nan 0.000 0.519 285 L N 2.826 124.111 121.223 0.104 0.000 2.265 285 L HA 0.441 4.780 4.340 -0.001 0.000 0.288 285 L C 1.503 178.388 176.870 0.026 0.000 1.058 285 L CA -0.823 54.048 54.840 0.052 0.000 0.809 285 L CB 1.407 43.489 42.059 0.037 0.000 1.179 285 L HN 0.258 nan 8.230 nan 0.000 0.429 286 K N 2.003 122.408 120.400 0.008 0.000 2.555 286 K HA -0.068 4.251 4.320 -0.001 0.000 0.193 286 K C 0.509 177.101 176.600 -0.013 0.000 1.032 286 K CA 0.785 57.071 56.287 -0.002 0.000 1.004 286 K CB -0.013 32.484 32.500 -0.006 0.000 0.804 286 K HN 0.686 nan 8.250 nan 0.000 0.496 287 N N 0.605 119.296 118.700 -0.015 0.000 2.416 287 N HA 0.038 4.777 4.740 -0.001 0.000 0.267 287 N C -1.356 174.148 175.510 -0.010 0.000 1.294 287 N CA -0.566 52.473 53.050 -0.019 0.000 0.891 287 N CB 0.070 38.540 38.487 -0.028 0.000 1.238 287 N HN 0.168 nan 8.380 nan 0.000 0.508 288 C N 1.035 120.336 119.300 0.002 0.000 2.442 288 C HA 0.557 5.016 4.460 -0.001 0.000 0.335 288 C C -0.602 174.397 174.990 0.014 0.000 1.134 288 C CA -0.362 58.665 59.018 0.015 0.000 1.344 288 C CB 0.242 28.001 27.740 0.031 0.000 1.956 288 C HN 0.177 nan 8.230 nan 0.000 0.438 289 V N 7.619 127.539 119.914 0.009 0.000 2.465 289 V HA 0.461 4.580 4.120 -0.001 0.000 0.279 289 V C 0.121 176.213 176.094 -0.003 0.000 1.045 289 V CA -0.031 62.269 62.300 -0.001 0.000 0.938 289 V CB 1.398 33.216 31.823 -0.008 0.000 0.986 289 V HN 0.735 nan 8.190 nan 0.000 0.467 290 I N 6.367 126.933 120.570 -0.006 0.000 2.420 290 I HA 0.392 4.561 4.170 -0.001 0.000 0.282 290 I C -0.495 175.613 176.117 -0.014 0.000 1.019 290 I CA -0.255 61.036 61.300 -0.015 0.000 1.130 290 I CB 1.314 39.304 38.000 -0.016 0.000 1.262 290 I HN 0.364 nan 8.210 nan 0.000 0.454 291 L N 7.618 128.830 121.223 -0.018 0.000 2.334 291 L HA 0.438 4.777 4.340 -0.001 0.000 0.277 291 L C -1.662 175.210 176.870 0.003 0.000 1.075 291 L CA -1.599 53.237 54.840 -0.007 0.000 0.804 291 L CB 0.897 42.952 42.059 -0.007 0.000 1.174 291 L HN 0.370 nan 8.230 nan 0.000 0.438 292 P HA -0.058 nan 4.420 nan 0.000 0.246 292 P C 0.014 177.379 177.300 0.109 0.000 1.686 292 P CA 0.146 63.269 63.100 0.039 0.000 0.867 292 P CB -0.447 31.267 31.700 0.023 0.000 1.733 293 H N 0.845 119.892 119.070 -0.039 0.000 2.847 293 H HA -0.113 4.442 4.556 -0.001 0.000 0.336 293 H C 0.084 175.386 175.328 -0.043 0.000 1.221 293 H CA -0.233 55.789 56.048 -0.043 0.000 1.162 293 H CB -1.078 28.656 29.762 -0.046 0.000 1.566 293 H HN 0.382 nan 8.280 nan 0.000 0.430 294 I N -1.458 119.169 120.570 0.094 0.000 3.637 294 I HA 0.375 4.544 4.170 -0.001 0.000 0.342 294 I C 1.623 177.742 176.117 0.004 0.000 1.545 294 I CA 0.063 61.367 61.300 0.006 0.000 1.126 294 I CB 0.333 38.326 38.000 -0.011 0.000 1.375 294 I HN 0.316 nan 8.210 nan 0.000 0.467 295 G N 2.243 111.073 108.800 0.049 0.000 2.491 295 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 295 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 295 G C 1.391 176.282 174.900 -0.014 0.000 1.180 295 G CA 1.286 46.403 45.100 0.028 0.000 0.774 295 G HN 0.634 nan 8.290 nan 0.000 0.562 296 S N -0.165 115.512 115.700 -0.038 0.000 2.622 296 S HA 0.608 5.077 4.470 -0.001 0.000 0.236 296 S C 1.012 175.572 174.600 -0.067 0.000 0.956 296 S CA 0.405 58.576 58.200 -0.048 0.000 0.971 296 S CB 0.583 63.752 63.200 -0.050 0.000 0.782 296 S HN 0.587 nan 8.310 nan 0.000 0.468 297 A N 2.408 125.184 122.820 -0.074 0.000 3.048 297 A HA 0.502 4.821 4.320 -0.001 0.000 0.264 297 A C 0.720 178.216 177.584 -0.146 0.000 1.796 297 A CA -0.173 51.800 52.037 -0.105 0.000 1.445 297 A CB -1.194 17.749 19.000 -0.094 0.000 1.074 297 A HN 0.652 nan 8.150 nan 0.000 0.621 298 T N -3.194 111.273 114.554 -0.146 0.000 2.900 298 T HA 0.474 4.824 4.350 -0.001 0.000 0.295 298 T C 0.758 175.357 174.700 -0.167 0.000 1.044 298 T CA -0.642 61.354 62.100 -0.173 0.000 0.995 298 T CB 0.885 69.714 68.868 -0.066 0.000 1.072 298 T HN 0.418 nan 8.240 nan 0.000 0.473 299 H N 1.327 120.393 119.070 -0.008 0.000 2.289 299 H HA -0.099 4.456 4.556 -0.001 0.000 0.296 299 H C 2.328 177.650 175.328 -0.009 0.000 1.091 299 H CA 2.192 58.235 56.048 -0.008 0.000 1.274 299 H CB -0.116 29.642 29.762 -0.006 0.000 1.364 299 H HN 0.519 nan 8.280 nan 0.000 0.490 300 R N 0.823 121.394 120.500 0.118 0.000 2.096 300 R HA -0.109 4.230 4.340 -0.001 0.000 0.240 300 R C 2.431 178.746 176.300 0.026 0.000 1.139 300 R CA 2.172 58.306 56.100 0.058 0.000 0.952 300 R CB -0.968 29.357 30.300 0.042 0.000 0.854 300 R HN 0.267 nan 8.270 nan 0.000 0.436 301 T N 1.178 115.738 114.554 0.009 0.000 2.674 301 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 301 T C 1.810 176.503 174.700 -0.011 0.000 1.039 301 T CA 1.304 63.399 62.100 -0.008 0.000 1.150 301 T CB -0.163 68.693 68.868 -0.020 0.000 0.864 301 T HN 0.155 nan 8.240 nan 0.000 0.427 302 R N 1.298 121.787 120.500 -0.018 0.000 2.091 302 R HA -0.011 4.328 4.340 -0.001 0.000 0.238 302 R C 2.223 178.522 176.300 -0.001 0.000 1.136 302 R CA 1.470 57.559 56.100 -0.018 0.000 0.959 302 R CB -1.120 29.163 30.300 -0.028 0.000 0.856 302 R HN 0.507 nan 8.270 nan 0.000 0.437 303 N N -0.505 118.205 118.700 0.017 0.000 2.120 303 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 303 N C 0.423 175.936 175.510 0.004 0.000 1.024 303 N CA 1.250 54.310 53.050 0.017 0.000 0.852 303 N CB -0.031 38.474 38.487 0.029 0.000 1.003 303 N HN 0.156 nan 8.380 nan 0.000 0.424 307 L N 2.787 124.005 121.223 -0.009 0.000 2.056 307 L HA 0.280 4.619 4.340 -0.001 0.000 0.207 307 L C 2.078 178.940 176.870 -0.013 0.000 1.078 307 L CA 2.162 56.996 54.840 -0.009 0.000 0.749 307 L CB -0.718 41.336 42.059 -0.009 0.000 0.901 307 L HN 0.577 nan 8.230 nan 0.000 0.433 308 L N 0.030 121.242 121.223 -0.018 0.000 2.012 308 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 308 L C 2.498 179.356 176.870 -0.020 0.000 1.073 308 L CA 2.255 57.079 54.840 -0.027 0.000 0.748 308 L CB -1.263 40.772 42.059 -0.040 0.000 0.891 308 L HN 0.265 nan 8.230 nan 0.000 0.431 309 A N -0.550 122.264 122.820 -0.011 0.000 1.933 309 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 309 A C 2.448 180.033 177.584 0.002 0.000 1.175 309 A CA 1.831 53.869 52.037 0.001 0.000 0.628 309 A CB -1.172 17.833 19.000 0.008 0.000 0.814 309 A HN 0.617 nan 8.150 nan 0.000 0.444 310 A N 0.162 122.980 122.820 -0.003 0.000 1.902 310 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 310 A C 1.906 179.489 177.584 -0.002 0.000 1.181 310 A CA 1.824 53.859 52.037 -0.003 0.000 0.623 310 A CB -0.507 18.490 19.000 -0.006 0.000 0.818 310 A HN 0.533 nan 8.150 nan 0.000 0.443 311 N N 0.119 118.815 118.700 -0.006 0.000 2.376 311 N HA -0.054 4.685 4.740 -0.001 0.000 0.177 311 N C 1.184 176.691 175.510 -0.005 0.000 1.024 311 N CA 0.648 53.694 53.050 -0.006 0.000 0.893 311 N CB -0.432 38.048 38.487 -0.011 0.000 0.980 311 N HN 0.388 nan 8.380 nan 0.000 0.439 312 N N 1.048 119.745 118.700 -0.005 0.000 2.453 312 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 312 N C 1.513 177.030 175.510 0.012 0.000 1.041 312 N CA 0.129 53.178 53.050 -0.001 0.000 0.900 312 N CB 0.053 38.538 38.487 -0.003 0.000 0.961 312 N HN 0.230 nan 8.380 nan 0.000 0.443 313 L N 0.665 121.896 121.223 0.013 0.000 2.071 313 L HA 0.048 4.387 4.340 -0.001 0.000 0.201 313 L C 1.902 178.782 176.870 0.018 0.000 1.076 313 L CA 1.032 55.885 54.840 0.021 0.000 0.755 313 L CB -0.849 41.222 42.059 0.021 0.000 0.915 313 L HN 0.065 nan 8.230 nan 0.000 0.445 314 L N 0.150 121.379 121.223 0.010 0.000 2.046 314 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 314 L C 2.867 179.740 176.870 0.004 0.000 1.077 314 L CA 1.196 56.039 54.840 0.005 0.000 0.747 314 L CB -0.895 41.164 42.059 0.001 0.000 0.896 314 L HN 0.297 nan 8.230 nan 0.000 0.432 315 A N 0.541 123.363 122.820 0.003 0.000 1.877 315 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 315 A C 2.385 179.974 177.584 0.008 0.000 1.186 315 A CA 1.812 53.850 52.037 0.003 0.000 0.620 315 A CB -1.356 17.644 19.000 -0.001 0.000 0.822 315 A HN 0.426 nan 8.150 nan 0.000 0.443 316 G N -0.040 108.768 108.800 0.013 0.000 2.639 316 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 316 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 316 G C 1.473 176.387 174.900 0.023 0.000 1.267 316 G CA 1.279 46.391 45.100 0.021 0.000 0.801 316 G HN 0.502 nan 8.290 nan 0.000 0.592 317 L N 0.896 122.135 121.223 0.027 0.000 2.030 317 L HA -0.210 4.129 4.340 -0.001 0.000 0.222 317 L C 2.843 179.721 176.870 0.013 0.000 1.082 317 L CA 2.262 57.119 54.840 0.028 0.000 0.785 317 L CB -0.575 41.497 42.059 0.022 0.000 0.895 317 L HN 0.246 nan 8.230 nan 0.000 0.439 318 R N -0.723 119.780 120.500 0.004 0.000 2.377 318 R HA 0.020 4.359 4.340 -0.001 0.000 0.207 318 R C 1.608 177.910 176.300 0.003 0.000 1.075 318 R CA 0.675 56.774 56.100 -0.002 0.000 1.035 318 R CB -0.497 29.801 30.300 -0.004 0.000 0.857 318 R HN 0.738 nan 8.270 nan 0.000 0.475 319 G N 0.508 109.314 108.800 0.010 0.000 2.363 319 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.238 319 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.238 319 G C 0.124 175.030 174.900 0.009 0.000 1.062 319 G CA 0.307 45.414 45.100 0.011 0.000 0.629 319 G HN 0.462 nan 8.290 nan 0.000 0.514 320 E N 2.294 122.497 120.200 0.006 0.000 2.470 320 E HA 0.340 4.689 4.350 -0.001 0.000 0.258 320 E C -1.690 174.913 176.600 0.006 0.000 1.295 320 E CA -0.675 55.727 56.400 0.004 0.000 1.032 320 E CB 0.238 29.939 29.700 0.001 0.000 0.980 320 E HN 0.405 nan 8.360 nan 0.000 0.500 324 S N 0.597 116.254 115.700 -0.072 0.000 2.606 324 S HA 0.281 4.750 4.470 -0.001 0.000 0.156 324 S C -0.484 174.050 174.600 -0.110 0.000 1.308 324 S CA -0.472 57.648 58.200 -0.134 0.000 1.228 324 S CB -0.014 63.060 63.200 -0.210 0.000 1.568 324 S HN 0.216 nan 8.310 nan 0.000 0.397 325 E N 1.586 121.769 120.200 -0.028 0.000 2.392 325 E HA 0.554 4.903 4.350 -0.001 0.000 0.256 325 E C -0.314 176.367 176.600 0.135 0.000 1.145 325 E CA -0.440 55.986 56.400 0.042 0.000 0.929 325 E CB 0.634 30.356 29.700 0.037 0.000 0.998 325 E HN 0.460 nan 8.360 nan 0.000 0.442 326 L N 0.000 121.329 121.223 0.177 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.969 54.840 0.214 0.000 0.813 326 L CB 0.000 42.212 42.059 0.256 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502