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 2gcg_1_B DATA FIRST_RESID 6 DATA SEQUENCE LMKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTMSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKMK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTM DATA SEQUENCE SLLAANNLLA GLRGEPMPSE LKL 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 0.000 176.808 176.870 -0.104 0.000 1.165 6 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 6 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 7 M N 2.755 122.244 119.600 -0.185 0.000 2.219 7 M HA 0.267 4.745 4.480 -0.004 0.000 0.353 7 M C 0.199 176.495 176.300 -0.007 0.000 1.304 7 M CA -0.136 54.964 55.300 -0.334 0.000 1.115 7 M CB 0.661 33.067 32.600 -0.325 0.000 1.664 7 M HN 0.426 nan 8.290 nan 0.000 0.459 8 K N 3.248 123.804 120.400 0.260 0.000 2.234 8 K HA 0.497 4.815 4.320 -0.004 0.000 0.282 8 K C -1.554 175.172 176.600 0.210 0.000 1.039 8 K CA -0.358 56.070 56.287 0.236 0.000 0.928 8 K CB 0.935 33.584 32.500 0.249 0.000 1.039 8 K HN 0.507 nan 8.250 nan 0.000 0.470 9 V N 5.792 125.801 119.914 0.159 0.000 2.540 9 V HA 0.468 4.586 4.120 -0.004 0.000 0.302 9 V C -1.068 175.148 176.094 0.202 0.000 1.035 9 V CA -0.827 61.563 62.300 0.149 0.000 0.873 9 V CB 1.166 33.042 31.823 0.088 0.000 0.992 9 V HN 0.763 nan 8.190 nan 0.000 0.428 10 F N 4.852 124.837 119.950 0.058 0.000 2.444 10 F HA 0.753 5.278 4.527 -0.004 0.000 0.342 10 F C -0.436 175.402 175.800 0.063 0.000 1.121 10 F CA -0.511 57.525 58.000 0.060 0.000 0.997 10 F CB 1.630 40.659 39.000 0.048 0.000 1.130 10 F HN 0.277 nan 8.300 nan 0.000 0.454 11 V N 4.649 124.133 119.914 -0.717 0.000 2.417 11 V HA 0.188 4.306 4.120 -0.004 0.000 0.291 11 V C 0.671 176.312 176.094 -0.754 0.000 1.024 11 V CA -0.241 61.764 62.300 -0.491 0.000 0.861 11 V CB 1.430 33.114 31.823 -0.232 0.000 0.985 11 V HN 0.877 nan 8.190 nan 0.000 0.436 12 T N 1.304 115.640 114.554 -0.365 0.000 3.129 12 T HA 0.298 4.646 4.350 -0.004 0.000 0.251 12 T C 0.485 175.227 174.700 0.069 0.000 1.117 12 T CA 0.117 62.117 62.100 -0.166 0.000 1.034 12 T CB 0.018 68.887 68.868 0.002 0.000 0.968 12 T HN 0.509 nan 8.240 nan 0.000 0.526 13 R N -0.073 120.472 120.500 0.076 0.000 2.728 13 R HA 0.448 4.785 4.340 -0.004 0.000 0.274 13 R C -1.633 174.698 176.300 0.052 0.000 1.032 13 R CA -0.789 55.418 56.100 0.178 0.000 0.866 13 R CB 0.945 31.316 30.300 0.118 0.000 1.263 13 R HN 0.148 nan 8.270 nan 0.000 0.475 14 R N 3.029 123.549 120.500 0.033 0.000 2.446 14 R HA 0.221 4.559 4.340 -0.004 0.000 0.325 14 R C 0.050 176.352 176.300 0.002 0.000 0.997 14 R CA 0.058 56.154 56.100 -0.005 0.000 1.010 14 R CB -0.442 29.847 30.300 -0.018 0.000 0.946 14 R HN 0.522 nan 8.270 nan 0.000 0.422 15 I N 2.127 122.692 120.570 -0.007 0.000 2.677 15 I HA 0.538 4.705 4.170 -0.004 0.000 0.305 15 I C -2.138 173.980 176.117 0.002 0.000 0.988 15 I CA -3.215 58.084 61.300 -0.002 0.000 1.260 15 I CB 1.141 39.136 38.000 -0.007 0.000 1.410 15 I HN 0.427 nan 8.210 nan 0.000 0.523 16 P HA -0.070 nan 4.420 nan 0.000 0.261 16 P C 0.636 177.940 177.300 0.007 0.000 1.173 16 P CA 0.511 63.622 63.100 0.019 0.000 0.760 16 P CB 0.765 32.484 31.700 0.031 0.000 0.783 17 A N 4.722 127.543 122.820 0.002 0.000 1.916 17 A HA -0.355 3.962 4.320 -0.004 0.000 0.224 17 A C 1.949 179.530 177.584 -0.005 0.000 1.366 17 A CA 2.327 54.360 52.037 -0.006 0.000 0.692 17 A CB -1.412 17.581 19.000 -0.012 0.000 0.841 17 A HN 0.671 nan 8.150 nan 0.000 0.480 18 E N -1.492 118.706 120.200 -0.002 0.000 2.130 18 E HA -0.166 4.182 4.350 -0.004 0.000 0.196 18 E C 2.110 178.709 176.600 -0.002 0.000 0.998 18 E CA 0.935 57.334 56.400 -0.003 0.000 0.806 18 E CB -0.384 29.316 29.700 -0.001 0.000 0.738 18 E HN 0.689 nan 8.360 nan 0.000 0.459 19 G N 0.499 109.299 108.800 -0.001 0.000 2.430 19 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.216 19 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.216 19 G C 1.576 176.474 174.900 -0.004 0.000 1.146 19 G CA 0.072 45.172 45.100 -0.001 0.000 0.793 19 G HN 0.057 nan 8.290 nan 0.000 0.537 20 R N -0.344 120.153 120.500 -0.006 0.000 2.090 20 R HA 0.055 4.393 4.340 -0.004 0.000 0.228 20 R C 2.644 178.940 176.300 -0.008 0.000 1.110 20 R CA 0.758 56.852 56.100 -0.010 0.000 0.973 20 R CB -0.256 30.036 30.300 -0.012 0.000 0.869 20 R HN 0.242 nan 8.270 nan 0.000 0.440 21 V N 0.729 120.639 119.914 -0.007 0.000 2.261 21 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 21 V C 2.367 178.459 176.094 -0.003 0.000 1.047 21 V CA 2.024 64.321 62.300 -0.006 0.000 1.015 21 V CB -0.716 31.103 31.823 -0.006 0.000 0.642 21 V HN 0.492 nan 8.190 nan 0.000 0.446 22 A N -0.218 122.601 122.820 -0.002 0.000 1.927 22 A HA -0.236 4.082 4.320 -0.004 0.000 0.220 22 A C 2.163 179.747 177.584 0.001 0.000 1.185 22 A CA 2.273 54.310 52.037 -0.001 0.000 0.639 22 A CB -0.605 18.396 19.000 0.001 0.000 0.820 22 A HN 0.555 nan 8.150 nan 0.000 0.451 23 L N -1.441 119.782 121.223 0.000 0.000 2.179 23 L HA -0.031 4.306 4.340 -0.004 0.000 0.208 23 L C 2.901 179.772 176.870 0.002 0.000 1.096 23 L CA 0.768 55.609 54.840 0.002 0.000 0.779 23 L CB -0.490 41.569 42.059 0.000 0.000 0.922 23 L HN 0.403 nan 8.230 nan 0.000 0.443 24 A N 0.224 123.044 122.820 -0.001 0.000 2.066 24 A HA -0.090 4.227 4.320 -0.004 0.000 0.218 24 A C 2.230 179.814 177.584 0.000 0.000 1.157 24 A CA 0.931 52.968 52.037 -0.000 0.000 0.670 24 A CB -0.309 18.689 19.000 -0.003 0.000 0.804 24 A HN 0.328 nan 8.150 nan 0.000 0.453 25 R N -0.484 120.016 120.500 -0.000 0.000 2.317 25 R HA 0.282 4.620 4.340 -0.004 0.000 0.208 25 R C 0.419 176.719 176.300 -0.000 0.000 0.914 25 R CA 0.390 56.489 56.100 -0.001 0.000 1.060 25 R CB 0.148 30.447 30.300 -0.002 0.000 1.015 25 R HN 0.357 nan 8.270 nan 0.000 0.498 26 A N 0.874 123.695 122.820 0.001 0.000 2.376 26 A HA 0.440 4.758 4.320 -0.004 0.000 0.298 26 A C 1.175 178.759 177.584 -0.001 0.000 1.271 26 A CA -0.063 51.974 52.037 0.000 0.000 0.926 26 A CB 0.418 19.419 19.000 0.002 0.000 1.141 26 A HN 0.346 nan 8.150 nan 0.000 0.539 27 A N 2.541 125.359 122.820 -0.003 0.000 2.015 27 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 27 A C 1.526 179.106 177.584 -0.008 0.000 1.163 27 A CA 1.560 53.595 52.037 -0.004 0.000 0.646 27 A CB -0.303 18.695 19.000 -0.004 0.000 0.806 27 A HN 0.795 nan 8.150 nan 0.000 0.448 28 D N -1.112 119.281 120.400 -0.012 0.000 2.371 28 D HA -0.000 4.638 4.640 -0.004 0.000 0.221 28 D C 0.428 176.710 176.300 -0.029 0.000 0.986 28 D CA 0.238 54.224 54.000 -0.023 0.000 0.899 28 D CB -0.806 39.977 40.800 -0.028 0.000 0.902 28 D HN 0.270 nan 8.370 nan 0.000 0.530 29 C N 0.452 119.744 119.300 -0.013 0.000 2.493 29 C HA 0.544 5.002 4.460 -0.004 0.000 0.326 29 C C -0.112 174.886 174.990 0.013 0.000 1.200 29 C CA -1.020 57.996 59.018 -0.003 0.000 1.739 29 C CB 1.382 29.126 27.740 0.007 0.000 2.300 29 C HN 0.296 nan 8.230 nan 0.000 0.500 30 E N 1.659 121.878 120.200 0.031 0.000 2.102 30 E HA 0.541 4.889 4.350 -0.004 0.000 0.263 30 E C -1.367 175.275 176.600 0.069 0.000 0.894 30 E CA -0.196 56.233 56.400 0.048 0.000 0.746 30 E CB 0.756 30.489 29.700 0.056 0.000 1.129 30 E HN 0.495 nan 8.360 nan 0.000 0.416 31 V N 4.833 124.781 119.914 0.056 0.000 2.370 31 V HA 0.287 4.405 4.120 -0.004 0.000 0.279 31 V C -0.090 176.046 176.094 0.070 0.000 1.029 31 V CA -0.564 61.770 62.300 0.057 0.000 0.870 31 V CB 1.296 33.135 31.823 0.027 0.000 0.984 31 V HN 0.742 nan 8.190 nan 0.000 0.451 32 E N 4.329 124.594 120.200 0.108 0.000 2.171 32 E HA 0.518 4.865 4.350 -0.004 0.000 0.271 32 E C -0.989 175.625 176.600 0.023 0.000 0.916 32 E CA -0.651 55.839 56.400 0.150 0.000 0.774 32 E CB 1.592 31.479 29.700 0.310 0.000 1.128 32 E HN 0.717 nan 8.360 nan 0.000 0.403 33 Q N 3.189 122.986 119.800 -0.004 0.000 2.309 33 Q HA 0.204 4.541 4.340 -0.004 0.000 0.264 33 Q C -1.138 174.879 176.000 0.028 0.000 1.008 33 Q CA -0.824 54.907 55.803 -0.119 0.000 0.853 33 Q CB 1.905 30.605 28.738 -0.063 0.000 1.314 33 Q HN 0.617 nan 8.270 nan 0.000 0.448 34 W N 4.925 126.067 121.300 -0.264 0.000 2.485 34 W HA 0.076 4.734 4.660 -0.004 0.000 0.315 34 W C -1.119 175.374 176.519 -0.044 0.000 1.304 34 W CA -0.163 57.165 57.345 -0.029 0.000 1.345 34 W CB 0.632 30.094 29.460 0.003 0.000 1.368 34 W HN 0.640 nan 8.180 nan 0.000 0.497 35 D N 5.596 125.800 120.400 -0.327 0.000 2.713 35 D HA 0.065 4.703 4.640 -0.004 0.000 0.229 35 D C -0.151 175.920 176.300 -0.382 0.000 1.136 35 D CA 0.537 54.375 54.000 -0.270 0.000 1.010 35 D CB 0.804 41.487 40.800 -0.195 0.000 1.084 35 D HN 0.187 nan 8.370 nan 0.000 0.495 36 S N 0.317 115.807 115.700 -0.350 0.000 2.578 36 S HA 0.107 4.575 4.470 -0.004 0.000 0.272 36 S C -0.513 174.036 174.600 -0.084 0.000 1.145 36 S CA -0.661 57.349 58.200 -0.317 0.000 0.835 36 S CB 1.679 64.475 63.200 -0.673 0.000 1.104 36 S HN -0.014 nan 8.310 nan 0.000 0.458 37 D N 1.089 121.471 120.400 -0.029 0.000 2.350 37 D HA 0.201 4.838 4.640 -0.004 0.000 0.213 37 D C -0.040 176.315 176.300 0.091 0.000 1.031 37 D CA 0.445 54.465 54.000 0.033 0.000 0.861 37 D CB 0.335 41.142 40.800 0.013 0.000 0.926 37 D HN 0.420 nan 8.370 nan 0.000 0.520 38 E N 1.451 121.738 120.200 0.144 0.000 2.248 38 E HA 0.304 4.652 4.350 -0.004 0.000 0.272 38 E C -2.229 174.595 176.600 0.373 0.000 1.008 38 E CA -2.205 54.320 56.400 0.208 0.000 0.856 38 E CB 1.112 30.921 29.700 0.182 0.000 1.120 38 E HN 0.003 nan 8.360 nan 0.000 0.397 39 P HA 0.191 nan 4.420 nan 0.000 0.274 39 P C 0.052 177.365 177.300 0.022 0.000 1.237 39 P CA -0.323 62.849 63.100 0.120 0.000 0.793 39 P CB 0.769 32.491 31.700 0.038 0.000 0.977 40 I N 3.052 123.417 120.570 -0.341 0.000 2.452 40 I HA 0.173 4.341 4.170 -0.004 0.000 0.287 40 I C -2.008 173.858 176.117 -0.418 0.000 1.079 40 I CA -2.479 58.307 61.300 -0.857 0.000 1.387 40 I CB 0.499 37.839 38.000 -1.100 0.000 1.404 40 I HN 0.213 nan 8.210 nan 0.000 0.522 41 P HA -0.029 nan 4.420 nan 0.000 0.261 41 P C 0.299 177.488 177.300 -0.185 0.000 1.173 41 P CA 0.130 63.123 63.100 -0.178 0.000 0.760 41 P CB 0.817 32.452 31.700 -0.109 0.000 0.783 42 A N 4.758 127.513 122.820 -0.109 0.000 1.927 42 A HA -0.293 4.025 4.320 -0.004 0.000 0.220 42 A C 2.081 179.608 177.584 -0.094 0.000 1.185 42 A CA 2.168 54.158 52.037 -0.079 0.000 0.639 42 A CB -1.018 17.960 19.000 -0.038 0.000 0.820 42 A HN 0.636 nan 8.150 nan 0.000 0.451 43 K N -0.714 119.635 120.400 -0.084 0.000 2.103 43 K HA -0.189 4.129 4.320 -0.004 0.000 0.207 43 K C 1.725 178.263 176.600 -0.104 0.000 1.048 43 K CA 1.650 57.892 56.287 -0.075 0.000 0.930 43 K CB -0.119 32.353 32.500 -0.045 0.000 0.716 43 K HN 0.433 nan 8.250 nan 0.000 0.444 44 E N 0.625 120.737 120.200 -0.146 0.000 2.216 44 E HA -0.127 4.220 4.350 -0.004 0.000 0.192 44 E C 1.957 178.400 176.600 -0.262 0.000 0.988 44 E CA 0.493 56.789 56.400 -0.174 0.000 0.834 44 E CB -0.069 29.489 29.700 -0.236 0.000 0.772 44 E HN 0.269 nan 8.360 nan 0.000 0.479 45 L N 1.754 122.818 121.223 -0.265 0.000 2.056 45 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 45 L C 1.870 178.576 176.870 -0.272 0.000 1.078 45 L CA 1.754 56.441 54.840 -0.254 0.000 0.749 45 L CB -0.255 41.725 42.059 -0.133 0.000 0.901 45 L HN -0.012 nan 8.230 nan 0.000 0.433 46 E N -0.654 119.437 120.200 -0.182 0.000 2.077 46 E HA -0.267 4.081 4.350 -0.004 0.000 0.193 46 E C 2.282 178.772 176.600 -0.182 0.000 0.989 46 E CA 1.280 57.591 56.400 -0.149 0.000 0.800 46 E CB -0.240 29.404 29.700 -0.095 0.000 0.746 46 E HN 0.443 nan 8.360 nan 0.000 0.452 47 R N 0.622 121.010 120.500 -0.187 0.000 2.062 47 R HA -0.115 4.222 4.340 -0.004 0.000 0.231 47 R C 2.450 178.577 176.300 -0.288 0.000 1.136 47 R CA 1.625 57.621 56.100 -0.174 0.000 0.948 47 R CB -0.567 29.666 30.300 -0.112 0.000 0.845 47 R HN 0.216 nan 8.270 nan 0.000 0.430 48 G N 0.173 108.662 108.800 -0.518 0.000 2.469 48 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.219 48 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.219 48 G C 1.272 175.585 174.900 -0.978 0.000 1.150 48 G CA 0.956 45.386 45.100 -1.117 0.000 0.763 48 G HN 0.333 nan 8.290 nan 0.000 0.561 49 V N 1.035 120.569 119.914 -0.633 0.000 3.623 49 V HA 0.563 4.681 4.120 -0.004 0.000 0.271 49 V C 1.666 177.673 176.094 -0.145 0.000 1.248 49 V CA 0.507 62.646 62.300 -0.267 0.000 1.156 49 V CB -0.680 31.063 31.823 -0.134 0.000 0.870 49 V HN 0.466 nan 8.190 nan 0.000 0.453 50 A N 0.180 122.905 122.820 -0.158 0.000 2.505 50 A HA 0.475 4.793 4.320 -0.004 0.000 0.271 50 A C 1.594 179.134 177.584 -0.074 0.000 1.112 50 A CA 0.732 52.709 52.037 -0.101 0.000 0.781 50 A CB -0.862 18.084 19.000 -0.090 0.000 1.059 50 A HN 1.568 nan 8.150 nan 0.000 0.508 51 G N 1.352 110.103 108.800 -0.082 0.000 2.213 51 G HA2 0.130 4.088 3.960 -0.004 0.000 0.236 51 G HA3 0.130 4.088 3.960 -0.004 0.000 0.236 51 G C 0.669 175.484 174.900 -0.141 0.000 0.991 51 G CA 0.269 45.311 45.100 -0.096 0.000 0.629 51 G HN 2.182 nan 8.290 nan 0.000 0.517 52 A N 0.294 123.071 122.820 -0.073 0.000 2.498 52 A HA 0.544 4.861 4.320 -0.004 0.000 0.239 52 A C 1.098 178.615 177.584 -0.112 0.000 1.068 52 A CA 0.919 52.954 52.037 -0.004 0.000 0.766 52 A CB 0.031 19.075 19.000 0.073 0.000 1.003 52 A HN 0.480 nan 8.150 nan 0.000 0.497 53 H N 1.651 120.746 119.070 0.042 0.000 2.486 53 H HA 0.156 4.709 4.556 -0.004 0.000 0.287 53 H C 1.093 176.443 175.328 0.036 0.000 1.010 53 H CA 1.130 57.197 56.048 0.032 0.000 1.324 53 H CB 0.616 30.395 29.762 0.028 0.000 1.446 53 H HN 0.717 nan 8.280 nan 0.000 0.537 54 G N 0.891 109.791 108.800 0.167 0.000 2.662 54 G HA2 0.445 4.402 3.960 -0.004 0.000 0.302 54 G HA3 0.445 4.402 3.960 -0.004 0.000 0.302 54 G C -1.818 173.153 174.900 0.118 0.000 1.389 54 G CA -0.489 44.681 45.100 0.118 0.000 0.998 54 G HN 0.070 nan 8.290 nan 0.000 0.502 55 L N 2.309 123.592 121.223 0.100 0.000 2.349 55 L HA 0.703 5.041 4.340 -0.004 0.000 0.278 55 L C -0.945 175.975 176.870 0.083 0.000 0.996 55 L CA -0.876 54.035 54.840 0.119 0.000 0.825 55 L CB 1.721 43.853 42.059 0.123 0.000 1.243 55 L HN 0.489 nan 8.230 nan 0.000 0.412 56 L N 6.379 127.638 121.223 0.059 0.000 2.280 56 L HA 0.654 4.991 4.340 -0.004 0.000 0.287 56 L C -0.541 176.347 176.870 0.029 0.000 1.023 56 L CA -0.344 54.518 54.840 0.036 0.000 0.819 56 L CB 0.730 42.795 42.059 0.009 0.000 1.212 56 L HN 0.977 nan 8.230 nan 0.000 0.420 57 C N 3.527 122.863 119.300 0.060 0.000 3.044 57 C HA 0.774 5.232 4.460 -0.004 0.000 0.315 57 C C -0.682 174.339 174.990 0.052 0.000 1.320 57 C CA -1.027 58.034 59.018 0.071 0.000 1.582 57 C CB 1.343 29.158 27.740 0.124 0.000 2.039 57 C HN 0.661 nan 8.230 nan 0.000 0.466 58 L N 1.328 122.551 121.223 0.000 0.000 2.313 58 L HA 0.549 4.886 4.340 -0.004 0.000 0.268 58 L C 1.281 177.963 176.870 -0.313 0.000 1.010 58 L CA -0.562 54.221 54.840 -0.094 0.000 0.814 58 L CB 1.343 43.351 42.059 -0.085 0.000 1.304 58 L HN 0.935 nan 8.230 nan 0.000 0.441 59 L N -0.696 120.266 121.223 -0.435 0.000 2.349 59 L HA -0.047 4.291 4.340 -0.004 0.000 0.220 59 L C 1.572 178.095 176.870 -0.578 0.000 1.130 59 L CA 1.786 56.152 54.840 -0.789 0.000 0.791 59 L CB -1.341 40.508 42.059 -0.350 0.000 0.918 59 L HN 0.652 nan 8.230 nan 0.000 0.444 60 S N -2.711 112.808 115.700 -0.302 0.000 2.535 60 S HA 0.161 4.629 4.470 -0.004 0.000 0.214 60 S C 0.398 174.972 174.600 -0.045 0.000 0.980 60 S CA -0.510 57.613 58.200 -0.128 0.000 0.907 60 S CB -0.546 62.597 63.200 -0.094 0.000 0.790 60 S HN 0.407 nan 8.310 nan 0.000 0.510 61 D N 2.409 122.782 120.400 -0.045 0.000 2.350 61 D HA 0.134 4.772 4.640 -0.004 0.000 0.249 61 D C -0.650 175.758 176.300 0.178 0.000 1.119 61 D CA 0.172 54.209 54.000 0.061 0.000 0.886 61 D CB 0.617 41.454 40.800 0.062 0.000 1.195 61 D HN 0.317 nan 8.370 nan 0.000 0.437 62 H N 1.550 120.655 119.070 0.057 0.000 2.818 62 H HA 0.269 4.822 4.556 -0.004 0.000 0.269 62 H C -0.753 174.605 175.328 0.050 0.000 1.277 62 H CA -0.458 55.630 56.048 0.067 0.000 1.290 62 H CB -0.034 29.744 29.762 0.027 0.000 1.479 62 H HN -0.039 nan 8.280 nan 0.000 0.507 63 V N 6.563 126.405 119.914 -0.121 0.000 2.223 63 V HA 0.105 4.223 4.120 -0.004 0.000 0.249 63 V C 0.063 176.009 176.094 -0.246 0.000 1.233 63 V CA -0.466 61.757 62.300 -0.128 0.000 1.131 63 V CB -0.703 31.073 31.823 -0.079 0.000 1.298 63 V HN 0.793 nan 8.190 nan 0.000 0.498 64 D N 2.324 122.576 120.400 -0.246 0.000 2.564 64 D HA 0.235 4.873 4.640 -0.004 0.000 0.273 64 D C 1.175 177.424 176.300 -0.085 0.000 1.192 64 D CA -0.969 52.911 54.000 -0.200 0.000 1.080 64 D CB 0.984 41.705 40.800 -0.131 0.000 1.160 64 D HN 0.011 nan 8.370 nan 0.000 0.607 65 K N -0.666 119.703 120.400 -0.051 0.000 2.034 65 K HA -0.208 4.110 4.320 -0.004 0.000 0.214 65 K C 2.103 178.688 176.600 -0.025 0.000 1.051 65 K CA 1.659 57.927 56.287 -0.033 0.000 0.931 65 K CB 0.020 32.509 32.500 -0.018 0.000 0.715 65 K HN 0.288 nan 8.250 nan 0.000 0.446 66 R N -0.137 120.358 120.500 -0.009 0.000 2.096 66 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 66 R C 2.295 178.581 176.300 -0.024 0.000 1.127 66 R CA 1.473 57.567 56.100 -0.011 0.000 0.968 66 R CB -0.398 29.904 30.300 0.003 0.000 0.861 66 R HN 0.204 nan 8.270 nan 0.000 0.440 67 I N 0.796 121.351 120.570 -0.024 0.000 2.439 67 I HA -0.190 3.978 4.170 -0.004 0.000 0.251 67 I C 2.138 178.230 176.117 -0.042 0.000 1.139 67 I CA 1.047 62.325 61.300 -0.036 0.000 1.438 67 I CB -0.074 37.910 38.000 -0.027 0.000 1.085 67 I HN 0.068 nan 8.210 nan 0.000 0.427 68 L N -0.310 120.888 121.223 -0.042 0.000 2.109 68 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 68 L C 1.985 178.830 176.870 -0.042 0.000 1.086 68 L CA 1.044 55.859 54.840 -0.042 0.000 0.760 68 L CB -0.678 41.354 42.059 -0.044 0.000 0.910 68 L HN 0.201 nan 8.230 nan 0.000 0.437 69 D N 0.413 120.790 120.400 -0.038 0.000 2.097 69 D HA -0.111 4.526 4.640 -0.004 0.000 0.197 69 D C 2.280 178.555 176.300 -0.043 0.000 0.984 69 D CA 1.403 55.381 54.000 -0.036 0.000 0.826 69 D CB -0.127 40.655 40.800 -0.030 0.000 0.973 69 D HN 0.238 nan 8.370 nan 0.000 0.460 70 A N 1.407 124.199 122.820 -0.047 0.000 1.869 70 A HA -0.234 4.083 4.320 -0.004 0.000 0.218 70 A C 2.351 179.894 177.584 -0.067 0.000 1.203 70 A CA 3.094 55.096 52.037 -0.059 0.000 0.638 70 A CB -1.085 17.872 19.000 -0.071 0.000 0.831 70 A HN 0.264 nan 8.150 nan 0.000 0.450 71 A N -1.667 121.113 122.820 -0.065 0.000 1.883 71 A HA 0.361 4.678 4.320 -0.004 0.000 0.217 71 A C 2.016 179.555 177.584 -0.075 0.000 1.186 71 A CA 2.078 54.074 52.037 -0.069 0.000 0.624 71 A CB -1.332 17.636 19.000 -0.053 0.000 0.822 71 A HN 2.435 nan 8.150 nan 0.000 0.444 72 G N -3.262 105.500 108.800 -0.064 0.000 2.728 72 G HA2 0.238 4.195 3.960 -0.004 0.000 0.294 72 G HA3 0.238 4.195 3.960 -0.004 0.000 0.294 72 G C 0.804 175.663 174.900 -0.069 0.000 1.342 72 G CA 0.414 45.477 45.100 -0.063 0.000 0.866 72 G HN 1.498 nan 8.290 nan 0.000 0.534 73 A N -0.505 122.279 122.820 -0.061 0.000 2.125 73 A HA -0.012 4.306 4.320 -0.004 0.000 0.219 73 A C 2.161 179.705 177.584 -0.066 0.000 1.156 73 A CA 2.288 54.294 52.037 -0.050 0.000 0.671 73 A CB -0.488 18.492 19.000 -0.033 0.000 0.794 73 A HN 0.758 nan 8.150 nan 0.000 0.459 74 N N 0.080 118.703 118.700 -0.129 0.000 2.149 74 N HA -0.076 4.662 4.740 -0.004 0.000 0.188 74 N C 0.675 176.080 175.510 -0.175 0.000 1.019 74 N CA 0.346 53.245 53.050 -0.253 0.000 0.857 74 N CB -0.493 37.669 38.487 -0.542 0.000 0.997 74 N HN 0.446 nan 8.380 nan 0.000 0.426 75 L N 2.482 123.636 121.223 -0.115 0.000 2.615 75 L HA -0.075 4.262 4.340 -0.004 0.000 0.271 75 L C 1.292 178.162 176.870 -0.000 0.000 1.183 75 L CA 0.715 55.528 54.840 -0.045 0.000 0.933 75 L CB 0.404 42.441 42.059 -0.037 0.000 1.199 75 L HN 0.371 nan 8.230 nan 0.000 0.487 76 K N 3.761 124.186 120.400 0.041 0.000 2.435 76 K HA 0.172 4.490 4.320 -0.004 0.000 0.199 76 K C -0.083 176.539 176.600 0.037 0.000 1.153 76 K CA -0.137 56.178 56.287 0.046 0.000 0.974 76 K CB 0.961 33.508 32.500 0.078 0.000 0.997 76 K HN 0.356 nan 8.250 nan 0.000 0.547 77 V N 2.076 122.016 119.914 0.044 0.000 2.733 77 V HA 0.465 4.583 4.120 -0.004 0.000 0.306 77 V C -1.875 174.241 176.094 0.038 0.000 1.084 77 V CA -0.878 61.444 62.300 0.037 0.000 0.905 77 V CB 1.784 33.634 31.823 0.045 0.000 1.010 77 V HN 0.229 nan 8.190 nan 0.000 0.424 78 I N 5.387 125.972 120.570 0.025 0.000 2.378 78 I HA 0.527 4.695 4.170 -0.004 0.000 0.291 78 I C -0.040 176.101 176.117 0.041 0.000 0.992 78 I CA -0.167 61.151 61.300 0.029 0.000 1.154 78 I CB 2.001 40.003 38.000 0.003 0.000 1.315 78 I HN 0.613 nan 8.210 nan 0.000 0.448 79 S N 4.487 120.223 115.700 0.059 0.000 2.669 79 S HA 0.377 4.844 4.470 -0.004 0.000 0.315 79 S C -0.447 174.207 174.600 0.091 0.000 1.106 79 S CA -0.418 57.826 58.200 0.074 0.000 1.107 79 S CB 0.961 64.198 63.200 0.062 0.000 0.990 79 S HN 0.642 nan 8.310 nan 0.000 0.471 80 T N 4.717 119.347 114.554 0.126 0.000 2.837 80 T HA 0.384 4.732 4.350 -0.004 0.000 0.285 80 T C 0.269 175.043 174.700 0.123 0.000 0.984 80 T CA -0.525 61.673 62.100 0.163 0.000 1.049 80 T CB 0.543 69.583 68.868 0.287 0.000 0.947 80 T HN 0.762 nan 8.240 nan 0.000 0.472 81 M N 5.502 125.146 119.600 0.073 0.000 3.586 81 M HA 0.288 4.766 4.480 -0.004 0.000 0.225 81 M C -0.583 175.732 176.300 0.024 0.000 1.428 81 M CA -0.028 55.293 55.300 0.035 0.000 1.613 81 M CB -1.222 31.382 32.600 0.007 0.000 1.063 81 M HN 0.821 nan 8.290 nan 0.000 0.593 82 S N -0.512 115.226 115.700 0.064 0.000 2.645 82 S HA 0.185 4.653 4.470 -0.004 0.000 0.268 82 S C -0.406 174.272 174.600 0.131 0.000 1.110 82 S CA -0.807 57.434 58.200 0.068 0.000 0.823 82 S CB 1.380 64.618 63.200 0.063 0.000 1.091 82 S HN 0.150 nan 8.310 nan 0.000 0.466 83 V N 1.229 121.215 119.914 0.121 0.000 2.492 83 V HA 0.382 4.500 4.120 -0.004 0.000 0.241 83 V C 1.477 177.752 176.094 0.302 0.000 1.041 83 V CA 1.688 64.099 62.300 0.185 0.000 1.057 83 V CB -0.582 31.283 31.823 0.069 0.000 0.711 83 V HN 1.353 nan 8.190 nan 0.000 0.468 84 G N 0.342 109.265 108.800 0.205 0.000 2.562 84 G HA2 0.262 4.219 3.960 -0.004 0.000 0.233 84 G HA3 0.262 4.219 3.960 -0.004 0.000 0.233 84 G C 0.097 175.142 174.900 0.241 0.000 1.266 84 G CA 0.628 45.845 45.100 0.196 0.000 0.852 84 G HN 0.737 nan 8.290 nan 0.000 0.581 85 I N -1.874 118.788 120.570 0.154 0.000 4.541 85 I HA 0.191 4.359 4.170 -0.004 0.000 0.337 85 I C 1.447 177.534 176.117 -0.049 0.000 1.338 85 I CA 0.051 61.361 61.300 0.016 0.000 1.244 85 I CB 0.689 38.634 38.000 -0.092 0.000 1.417 85 I HN 0.472 nan 8.210 nan 0.000 0.501 86 D N 2.138 122.585 120.400 0.078 0.000 2.411 86 D HA -0.278 4.359 4.640 -0.004 0.000 0.226 86 D C 1.231 177.576 176.300 0.076 0.000 0.988 86 D CA 1.362 55.397 54.000 0.058 0.000 0.938 86 D CB -0.515 40.337 40.800 0.086 0.000 0.883 86 D HN 0.722 nan 8.370 nan 0.000 0.525 87 H N -0.223 118.850 119.070 0.005 0.000 2.551 87 H HA 0.274 4.827 4.556 -0.004 0.000 0.271 87 H C 0.405 175.678 175.328 -0.092 0.000 0.984 87 H CA -0.417 55.622 56.048 -0.015 0.000 1.164 87 H CB -0.155 29.619 29.762 0.021 0.000 1.437 87 H HN 0.109 nan 8.280 nan 0.000 0.550 88 L N 1.552 122.472 121.223 -0.506 0.000 2.295 88 L HA 0.497 4.834 4.340 -0.004 0.000 0.285 88 L C 0.454 177.186 176.870 -0.231 0.000 1.035 88 L CA -1.036 53.573 54.840 -0.385 0.000 0.806 88 L CB 1.749 43.566 42.059 -0.402 0.000 1.214 88 L HN 0.081 nan 8.230 nan 0.000 0.426 89 A N 4.446 127.148 122.820 -0.197 0.000 3.030 89 A HA 0.215 4.532 4.320 -0.004 0.000 0.273 89 A C 1.381 178.898 177.584 -0.113 0.000 1.841 89 A CA -0.213 51.741 52.037 -0.138 0.000 1.479 89 A CB -0.562 18.363 19.000 -0.125 0.000 1.048 89 A HN 0.874 nan 8.150 nan 0.000 0.612 90 L N -0.139 121.016 121.223 -0.114 0.000 2.043 90 L HA -0.252 4.086 4.340 -0.004 0.000 0.212 90 L C 2.007 178.832 176.870 -0.075 0.000 1.075 90 L CA 1.756 56.536 54.840 -0.101 0.000 0.752 90 L CB -0.488 41.508 42.059 -0.104 0.000 0.891 90 L HN 0.509 nan 8.230 nan 0.000 0.432 91 D N -0.282 120.081 120.400 -0.062 0.000 2.116 91 D HA -0.197 4.440 4.640 -0.004 0.000 0.193 91 D C 2.270 178.542 176.300 -0.046 0.000 0.998 91 D CA 1.104 55.076 54.000 -0.048 0.000 0.836 91 D CB 0.043 40.820 40.800 -0.039 0.000 0.951 91 D HN 0.207 nan 8.370 nan 0.000 0.449 92 E N -0.147 120.023 120.200 -0.050 0.000 2.106 92 E HA -0.098 4.250 4.350 -0.004 0.000 0.192 92 E C 2.385 178.957 176.600 -0.047 0.000 0.984 92 E CA 0.400 56.773 56.400 -0.046 0.000 0.806 92 E CB -0.097 29.573 29.700 -0.049 0.000 0.750 92 E HN 0.428 nan 8.360 nan 0.000 0.458 93 I N 0.905 121.441 120.570 -0.057 0.000 2.202 93 I HA -0.239 3.928 4.170 -0.004 0.000 0.242 93 I C 2.504 178.594 176.117 -0.045 0.000 1.091 93 I CA 0.850 62.117 61.300 -0.055 0.000 1.368 93 I CB -0.190 37.767 38.000 -0.071 0.000 1.058 93 I HN -0.051 nan 8.210 nan 0.000 0.410 94 K N 1.967 122.338 120.400 -0.048 0.000 2.020 94 K HA -0.247 4.070 4.320 -0.004 0.000 0.212 94 K C 2.036 178.617 176.600 -0.030 0.000 1.050 94 K CA 2.117 58.380 56.287 -0.040 0.000 0.929 94 K CB -0.427 32.048 32.500 -0.041 0.000 0.714 94 K HN 0.417 nan 8.250 nan 0.000 0.443 95 K N -0.009 120.373 120.400 -0.030 0.000 2.148 95 K HA -0.068 4.249 4.320 -0.004 0.000 0.204 95 K C 1.895 178.482 176.600 -0.022 0.000 1.050 95 K CA 1.149 57.421 56.287 -0.024 0.000 0.942 95 K CB -0.143 32.343 32.500 -0.023 0.000 0.724 95 K HN -0.010 nan 8.250 nan 0.000 0.446 96 R N 0.022 120.507 120.500 -0.025 0.000 2.316 96 R HA 0.033 4.370 4.340 -0.004 0.000 0.202 96 R C 0.830 177.120 176.300 -0.017 0.000 1.029 96 R CA 0.632 56.719 56.100 -0.022 0.000 1.018 96 R CB -0.119 30.166 30.300 -0.026 0.000 0.888 96 R HN 0.600 nan 8.270 nan 0.000 0.471 97 G N 1.409 110.198 108.800 -0.018 0.000 2.160 97 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.251 97 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.251 97 G C 0.119 175.012 174.900 -0.011 0.000 1.008 97 G CA -0.074 45.018 45.100 -0.014 0.000 0.724 97 G HN 0.249 nan 8.290 nan 0.000 0.514 98 I N 0.828 121.389 120.570 -0.016 0.000 2.441 98 I HA 0.280 4.447 4.170 -0.004 0.000 0.287 98 I C 1.276 177.385 176.117 -0.014 0.000 1.049 98 I CA -0.596 60.697 61.300 -0.011 0.000 1.381 98 I CB 0.627 38.616 38.000 -0.017 0.000 1.409 98 I HN 0.041 nan 8.210 nan 0.000 0.523 99 R N 4.787 125.286 120.500 -0.003 0.000 2.490 99 R HA 0.529 4.867 4.340 -0.004 0.000 0.278 99 R C -0.965 175.331 176.300 -0.005 0.000 1.069 99 R CA -0.593 55.505 56.100 -0.003 0.000 1.080 99 R CB 1.391 31.697 30.300 0.010 0.000 1.030 99 R HN 0.342 nan 8.270 nan 0.000 0.491 100 V N 1.332 121.236 119.914 -0.016 0.000 2.540 100 V HA 0.458 4.575 4.120 -0.004 0.000 0.302 100 V C 0.431 176.540 176.094 0.025 0.000 1.035 100 V CA -0.819 61.470 62.300 -0.018 0.000 0.873 100 V CB 1.929 33.706 31.823 -0.076 0.000 0.992 100 V HN 0.949 nan 8.190 nan 0.000 0.428 101 G N 3.306 112.151 108.800 0.074 0.000 2.388 101 G HA2 0.714 4.672 3.960 -0.004 0.000 0.330 101 G HA3 0.714 4.672 3.960 -0.004 0.000 0.330 101 G C -1.298 173.757 174.900 0.258 0.000 1.142 101 G CA -0.320 44.875 45.100 0.159 0.000 0.908 101 G HN 0.786 nan 8.290 nan 0.000 0.473 102 Y N -1.413 118.899 120.300 0.020 0.000 2.889 102 Y HA 0.786 5.334 4.550 -0.004 0.000 0.317 102 Y C -0.126 175.788 175.900 0.024 0.000 1.414 102 Y CA -1.678 56.439 58.100 0.030 0.000 1.091 102 Y CB 1.099 39.578 38.460 0.032 0.000 1.358 102 Y HN 0.631 nan 8.280 nan 0.000 0.487 103 T N 0.262 114.706 114.554 -0.182 0.000 3.466 103 T HA 0.487 4.835 4.350 -0.004 0.000 0.297 103 T C -3.018 171.482 174.700 -0.333 0.000 1.640 103 T CA -1.671 60.279 62.100 -0.249 0.000 1.631 103 T CB 0.306 69.122 68.868 -0.086 0.000 0.928 103 T HN 0.541 nan 8.240 nan 0.000 0.688 104 P HA 0.288 nan 4.420 nan 0.000 0.274 104 P C 0.141 177.313 177.300 -0.214 0.000 1.246 104 P CA 0.328 63.190 63.100 -0.396 0.000 0.795 104 P CB 0.848 32.228 31.700 -0.535 0.000 1.006 105 D N -1.418 118.909 120.400 -0.121 0.000 3.737 105 D HA -0.214 4.424 4.640 -0.004 0.000 0.202 105 D C 1.507 177.772 176.300 -0.058 0.000 1.425 105 D CA 2.253 56.208 54.000 -0.075 0.000 2.310 105 D CB -1.797 38.960 40.800 -0.071 0.000 1.268 105 D HN 0.380 nan 8.370 nan 0.000 0.410 106 V N 0.359 120.232 119.914 -0.068 0.000 2.594 106 V HA -0.135 3.982 4.120 -0.004 0.000 0.253 106 V C 2.196 178.269 176.094 -0.035 0.000 1.069 106 V CA 2.327 64.599 62.300 -0.047 0.000 1.082 106 V CB -0.858 30.936 31.823 -0.048 0.000 0.680 106 V HN 0.358 nan 8.190 nan 0.000 0.469 107 L N -2.022 119.177 121.223 -0.039 0.000 2.667 107 L HA 0.449 4.786 4.340 -0.004 0.000 0.232 107 L C 1.781 178.640 176.870 -0.020 0.000 1.138 107 L CA 0.710 55.535 54.840 -0.026 0.000 0.921 107 L CB -1.602 40.444 42.059 -0.022 0.000 1.180 107 L HN 0.024 nan 8.230 nan 0.000 0.487 108 T N -0.209 114.331 114.554 -0.023 0.000 2.777 108 T HA -0.107 4.241 4.350 -0.004 0.000 0.266 108 T C 1.387 176.079 174.700 -0.014 0.000 1.040 108 T CA 1.874 63.963 62.100 -0.018 0.000 1.141 108 T CB -0.096 68.760 68.868 -0.019 0.000 0.868 108 T HN 0.404 nan 8.240 nan 0.000 0.444 109 D N 0.787 121.180 120.400 -0.011 0.000 2.103 109 D HA -0.037 4.601 4.640 -0.004 0.000 0.199 109 D C 2.370 178.667 176.300 -0.006 0.000 0.978 109 D CA 1.177 55.173 54.000 -0.006 0.000 0.829 109 D CB -0.513 40.286 40.800 -0.002 0.000 0.981 109 D HN 0.285 nan 8.370 nan 0.000 0.464 110 T N 0.571 115.121 114.554 -0.007 0.000 2.699 110 T HA -0.134 4.213 4.350 -0.004 0.000 0.268 110 T C 1.989 176.683 174.700 -0.010 0.000 1.036 110 T CA 1.812 63.908 62.100 -0.007 0.000 1.147 110 T CB -0.506 68.357 68.868 -0.009 0.000 0.862 110 T HN 0.152 nan 8.240 nan 0.000 0.446 111 T N 1.880 116.428 114.554 -0.010 0.000 2.777 111 T HA 0.042 4.390 4.350 -0.004 0.000 0.266 111 T C 2.425 177.111 174.700 -0.023 0.000 1.040 111 T CA 1.046 63.139 62.100 -0.011 0.000 1.141 111 T CB -0.532 68.334 68.868 -0.004 0.000 0.868 111 T HN 0.438 nan 8.240 nan 0.000 0.444 112 A N 1.333 124.137 122.820 -0.025 0.000 1.972 112 A HA -0.134 4.183 4.320 -0.004 0.000 0.219 112 A C 2.190 179.753 177.584 -0.034 0.000 1.169 112 A CA 1.840 53.855 52.037 -0.036 0.000 0.635 112 A CB -0.544 18.436 19.000 -0.034 0.000 0.810 112 A HN 0.635 nan 8.150 nan 0.000 0.446 113 E N -0.579 119.609 120.200 -0.019 0.000 2.072 113 E HA -0.152 4.196 4.350 -0.004 0.000 0.190 113 E C 1.888 178.476 176.600 -0.021 0.000 0.982 113 E CA 1.159 57.552 56.400 -0.011 0.000 0.803 113 E CB -0.172 29.527 29.700 -0.002 0.000 0.755 113 E HN 0.505 nan 8.360 nan 0.000 0.453 114 L N 0.472 121.681 121.223 -0.023 0.000 2.109 114 L HA 0.032 4.369 4.340 -0.004 0.000 0.207 114 L C 2.244 179.088 176.870 -0.043 0.000 1.086 114 L CA 1.820 56.644 54.840 -0.027 0.000 0.760 114 L CB -0.335 41.713 42.059 -0.019 0.000 0.910 114 L HN 0.163 nan 8.230 nan 0.000 0.437 115 A N -1.063 121.725 122.820 -0.053 0.000 1.930 115 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 115 A C 2.162 179.692 177.584 -0.089 0.000 1.175 115 A CA 1.823 53.816 52.037 -0.073 0.000 0.627 115 A CB -0.916 18.037 19.000 -0.078 0.000 0.815 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 V N -0.341 119.517 119.914 -0.095 0.000 2.548 116 V HA -0.155 3.963 4.120 -0.004 0.000 0.249 116 V C 2.668 178.694 176.094 -0.114 0.000 1.055 116 V CA 1.909 64.124 62.300 -0.141 0.000 1.065 116 V CB -0.692 31.042 31.823 -0.149 0.000 0.681 116 V HN 0.527 nan 8.190 nan 0.000 0.462 117 S N 0.222 115.884 115.700 -0.064 0.000 2.359 117 S HA -0.208 4.259 4.470 -0.004 0.000 0.223 117 S C 1.938 176.510 174.600 -0.046 0.000 1.039 117 S CA 1.834 60.010 58.200 -0.041 0.000 1.042 117 S CB -0.406 62.780 63.200 -0.024 0.000 0.915 117 S HN 0.504 nan 8.310 nan 0.000 0.439 118 L N 1.343 122.536 121.223 -0.051 0.000 2.056 118 L HA -0.083 4.254 4.340 -0.004 0.000 0.207 118 L C 2.339 179.184 176.870 -0.042 0.000 1.078 118 L CA 1.112 55.925 54.840 -0.044 0.000 0.749 118 L CB -0.336 41.691 42.059 -0.054 0.000 0.901 118 L HN 0.334 nan 8.230 nan 0.000 0.433 119 L N 0.142 121.328 121.223 -0.063 0.000 2.017 119 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 119 L C 2.214 179.066 176.870 -0.031 0.000 1.073 119 L CA 1.865 56.678 54.840 -0.045 0.000 0.745 119 L CB -1.230 40.770 42.059 -0.098 0.000 0.894 119 L HN 0.218 nan 8.230 nan 0.000 0.432 120 L N -0.611 120.562 121.223 -0.084 0.000 2.056 120 L HA -0.172 4.166 4.340 -0.004 0.000 0.207 120 L C 2.558 179.421 176.870 -0.011 0.000 1.078 120 L CA 1.627 56.433 54.840 -0.057 0.000 0.749 120 L CB -1.018 40.994 42.059 -0.078 0.000 0.901 120 L HN 0.317 nan 8.230 nan 0.000 0.433 121 T N -0.905 113.638 114.554 -0.017 0.000 2.746 121 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 121 T C 1.841 176.539 174.700 -0.003 0.000 1.039 121 T CA 2.092 64.184 62.100 -0.014 0.000 1.142 121 T CB -0.083 68.775 68.868 -0.018 0.000 0.866 121 T HN 0.385 nan 8.240 nan 0.000 0.444 122 T N 1.010 115.570 114.554 0.009 0.000 2.737 122 T HA -0.114 4.234 4.350 -0.004 0.000 0.265 122 T C 2.345 177.086 174.700 0.068 0.000 1.038 122 T CA 1.535 63.651 62.100 0.026 0.000 1.144 122 T CB -0.706 68.176 68.868 0.023 0.000 0.866 122 T HN 0.776 nan 8.240 nan 0.000 0.434 123 C N 1.475 120.842 119.300 0.112 0.000 2.485 123 C HA 0.257 4.714 4.460 -0.004 0.000 0.277 123 C C 2.234 177.332 174.990 0.181 0.000 1.376 123 C CA -0.238 58.914 59.018 0.224 0.000 1.759 123 C CB -0.847 27.118 27.740 0.376 0.000 1.970 123 C HN 0.193 nan 8.230 nan 0.000 0.509 124 R N 0.858 121.406 120.500 0.079 0.000 2.317 124 R HA 0.188 4.526 4.340 -0.004 0.000 0.208 124 R C 0.604 176.871 176.300 -0.054 0.000 0.914 124 R CA -0.010 56.094 56.100 0.007 0.000 1.060 124 R CB -0.797 29.506 30.300 0.004 0.000 1.015 124 R HN 0.690 nan 8.270 nan 0.000 0.498 125 R N -0.072 120.408 120.500 -0.034 0.000 3.532 125 R HA -0.164 4.174 4.340 -0.004 0.000 0.284 125 R C 0.579 176.812 176.300 -0.111 0.000 1.140 125 R CA 0.111 56.166 56.100 -0.075 0.000 0.768 125 R CB -2.179 28.051 30.300 -0.117 0.000 1.252 125 R HN 0.035 nan 8.270 nan 0.000 0.454 126 L N 0.230 121.403 121.223 -0.083 0.000 2.046 126 L HA -0.087 4.251 4.340 -0.004 0.000 0.208 126 L C -0.518 176.297 176.870 -0.091 0.000 1.077 126 L CA 2.091 56.875 54.840 -0.093 0.000 0.747 126 L CB -0.954 41.067 42.059 -0.062 0.000 0.896 126 L HN 0.142 nan 8.230 nan 0.000 0.432 127 P HA -0.198 nan 4.420 nan 0.000 0.213 127 P C 1.486 178.746 177.300 -0.066 0.000 1.170 127 P CA 1.379 64.448 63.100 -0.051 0.000 0.902 127 P CB 0.036 31.717 31.700 -0.032 0.000 0.789 128 E N -0.552 119.599 120.200 -0.082 0.000 2.065 128 E HA -0.246 4.102 4.350 -0.004 0.000 0.201 128 E C 2.110 178.618 176.600 -0.153 0.000 1.016 128 E CA 1.542 57.881 56.400 -0.102 0.000 0.818 128 E CB -0.711 28.915 29.700 -0.123 0.000 0.749 128 E HN 0.133 nan 8.360 nan 0.000 0.453 129 A N 1.091 123.775 122.820 -0.227 0.000 1.865 129 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 129 A C 2.223 179.681 177.584 -0.209 0.000 1.191 129 A CA 1.486 53.333 52.037 -0.316 0.000 0.623 129 A CB -0.771 18.026 19.000 -0.338 0.000 0.826 129 A HN 0.187 nan 8.150 nan 0.000 0.444 130 I N -0.779 119.710 120.570 -0.136 0.000 2.151 130 I HA -0.273 3.895 4.170 -0.004 0.000 0.243 130 I C 2.640 178.738 176.117 -0.031 0.000 1.080 130 I CA 1.820 63.074 61.300 -0.077 0.000 1.339 130 I CB -0.283 37.688 38.000 -0.047 0.000 1.039 130 I HN 0.441 nan 8.210 nan 0.000 0.409 131 E N 0.272 120.457 120.200 -0.025 0.000 2.230 131 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 131 E C 1.923 178.555 176.600 0.054 0.000 0.987 131 E CA 0.433 56.843 56.400 0.017 0.000 0.841 131 E CB 0.171 29.880 29.700 0.016 0.000 0.783 131 E HN 0.353 nan 8.360 nan 0.000 0.481 132 E N 0.366 120.592 120.200 0.044 0.000 2.219 132 E HA -0.152 4.196 4.350 -0.004 0.000 0.198 132 E C 2.084 178.829 176.600 0.242 0.000 0.998 132 E CA 0.532 57.030 56.400 0.164 0.000 0.818 132 E CB -0.102 29.727 29.700 0.215 0.000 0.741 132 E HN 0.154 nan 8.360 nan 0.000 0.477 133 V N 0.895 120.909 119.914 0.166 0.000 2.346 133 V HA -0.173 3.944 4.120 -0.004 0.000 0.244 133 V C 2.120 178.358 176.094 0.241 0.000 1.037 133 V CA 1.531 63.998 62.300 0.279 0.000 1.029 133 V CB -0.233 31.683 31.823 0.156 0.000 0.663 133 V HN 0.182 nan 8.190 nan 0.000 0.454 134 K N 1.269 121.757 120.400 0.146 0.000 2.366 134 K HA -0.067 4.251 4.320 -0.004 0.000 0.198 134 K C 1.387 178.049 176.600 0.104 0.000 1.044 134 K CA 1.218 57.573 56.287 0.114 0.000 0.973 134 K CB -0.146 32.400 32.500 0.077 0.000 0.767 134 K HN 0.614 nan 8.250 nan 0.000 0.475 135 N N -0.728 118.041 118.700 0.115 0.000 2.203 135 N HA 0.033 4.771 4.740 -0.004 0.000 0.207 135 N C 0.756 176.331 175.510 0.107 0.000 1.130 135 N CA 0.639 53.747 53.050 0.096 0.000 0.861 135 N CB 0.891 39.429 38.487 0.085 0.000 1.005 135 N HN 0.126 nan 8.380 nan 0.000 0.507 136 G N -1.052 107.832 108.800 0.141 0.000 2.143 136 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.249 136 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.249 136 G C 0.894 175.877 174.900 0.139 0.000 0.981 136 G CA 0.221 45.396 45.100 0.125 0.000 0.665 136 G HN 0.667 nan 8.290 nan 0.000 0.528 137 G N -0.732 108.187 108.800 0.198 0.000 2.464 137 G HA2 0.121 4.078 3.960 -0.004 0.000 0.217 137 G HA3 0.121 4.078 3.960 -0.004 0.000 0.217 137 G C 0.746 175.803 174.900 0.263 0.000 1.138 137 G CA 0.600 45.826 45.100 0.210 0.000 0.793 137 G HN 0.527 nan 8.290 nan 0.000 0.539 138 W N 3.444 124.832 121.300 0.147 0.000 2.469 138 W HA 0.358 5.015 4.660 -0.006 0.000 0.321 138 W C 1.174 177.657 176.519 -0.059 0.000 1.415 138 W CA 0.011 57.413 57.345 0.095 0.000 1.308 138 W CB 0.574 30.173 29.460 0.233 0.000 1.368 138 W HN 0.038 nan 8.180 nan 0.000 0.546 139 T N 0.765 115.310 114.554 -0.015 0.000 2.964 139 T HA 0.303 4.651 4.350 -0.004 0.000 0.250 139 T C 0.496 175.084 174.700 -0.188 0.000 0.982 139 T CA 0.487 62.484 62.100 -0.172 0.000 0.959 139 T CB 0.347 69.127 68.868 -0.148 0.000 1.141 139 T HN 0.273 nan 8.240 nan 0.000 0.494 140 S N -1.215 114.441 115.700 -0.073 0.000 2.727 140 S HA 0.512 4.979 4.470 -0.004 0.000 0.278 140 S C -2.310 172.500 174.600 0.350 0.000 1.186 140 S CA -1.082 57.161 58.200 0.071 0.000 0.836 140 S CB 0.572 63.794 63.200 0.037 0.000 1.186 140 S HN 0.471 nan 8.310 nan 0.000 0.499 141 W N 2.313 123.753 121.300 0.233 0.000 2.190 141 W HA 0.551 5.212 4.660 0.003 0.000 0.330 141 W C -0.403 176.200 176.519 0.141 0.000 1.299 141 W CA 0.336 57.837 57.345 0.259 0.000 1.215 141 W CB 0.356 29.934 29.460 0.198 0.000 1.147 141 W HN 0.497 nan 8.180 nan 0.000 0.563 142 K N 7.099 127.208 120.400 -0.485 0.000 2.553 142 K HA 0.131 4.449 4.320 -0.004 0.000 0.250 142 K C -1.789 174.290 176.600 -0.868 0.000 0.953 142 K CA -1.492 54.524 56.287 -0.452 0.000 0.800 142 K CB 2.552 34.887 32.500 -0.276 0.000 1.243 142 K HN 0.238 nan 8.250 nan 0.000 0.435 143 P HA -0.111 nan 4.420 nan 0.000 0.220 143 P C 0.445 177.618 177.300 -0.213 0.000 1.148 143 P CA 1.077 63.898 63.100 -0.465 0.000 0.803 143 P CB 0.366 32.056 31.700 -0.016 0.000 0.782 144 L N -3.114 118.035 121.223 -0.124 0.000 3.066 144 L HA 0.383 4.720 4.340 -0.004 0.000 0.265 144 L C 0.001 176.890 176.870 0.031 0.000 1.232 144 L CA -0.582 54.233 54.840 -0.041 0.000 1.031 144 L CB -0.057 41.993 42.059 -0.016 0.000 1.379 144 L HN -0.055 nan 8.230 nan 0.000 0.563 145 W N 0.684 121.846 121.300 -0.230 0.000 2.656 145 W HA 0.517 5.173 4.660 -0.005 0.000 0.327 145 W C 0.419 176.816 176.519 -0.203 0.000 1.041 145 W CA -1.187 56.040 57.345 -0.197 0.000 1.229 145 W CB 1.091 30.428 29.460 -0.206 0.000 1.397 145 W HN -0.013 nan 8.180 nan 0.000 0.479 146 L N 4.610 125.524 121.223 -0.515 0.000 4.137 146 L HA -0.331 4.006 4.340 -0.004 0.000 0.421 146 L C 0.352 177.015 176.870 -0.345 0.000 1.162 146 L CA 0.021 54.518 54.840 -0.571 0.000 0.978 146 L CB -2.209 39.295 42.059 -0.925 0.000 1.957 146 L HN 0.429 nan 8.230 nan 0.000 0.978 147 C N 1.012 120.160 119.300 -0.253 0.000 2.633 147 C HA 0.426 4.884 4.460 -0.004 0.000 0.415 147 C C 1.562 176.372 174.990 -0.301 0.000 1.393 147 C CA 0.349 59.230 59.018 -0.229 0.000 1.700 147 C CB -0.341 27.285 27.740 -0.189 0.000 2.541 147 C HN 0.585 nan 8.230 nan 0.000 0.603 148 G N 1.809 110.442 108.800 -0.280 0.000 2.971 148 G HA2 0.598 4.555 3.960 -0.004 0.000 0.235 148 G HA3 0.598 4.555 3.960 -0.004 0.000 0.235 148 G C -1.598 173.032 174.900 -0.448 0.000 1.351 148 G CA -0.342 44.560 45.100 -0.331 0.000 1.039 148 G HN 0.643 nan 8.290 nan 0.000 0.563 149 Y N 0.199 120.517 120.300 0.031 0.000 2.369 149 Y HA 0.520 5.068 4.550 -0.003 0.000 0.337 149 Y C 1.017 177.044 175.900 0.211 0.000 0.961 149 Y CA -0.518 57.629 58.100 0.079 0.000 1.186 149 Y CB 1.423 39.882 38.460 -0.002 0.000 1.139 149 Y HN 0.622 nan 8.280 nan 0.000 0.494 150 G N 2.140 111.101 108.800 0.268 0.000 2.572 150 G HA2 0.299 4.256 3.960 -0.004 0.000 0.261 150 G HA3 0.299 4.256 3.960 -0.004 0.000 0.261 150 G C 0.440 175.506 174.900 0.277 0.000 1.197 150 G CA -0.474 44.761 45.100 0.225 0.000 0.870 150 G HN 0.829 nan 8.290 nan 0.000 0.548 151 L N -0.046 121.235 121.223 0.095 0.000 2.529 151 L HA 0.102 4.439 4.340 -0.004 0.000 0.223 151 L C 1.411 178.298 176.870 0.029 0.000 1.113 151 L CA 0.222 55.019 54.840 -0.072 0.000 0.861 151 L CB -0.040 41.898 42.059 -0.203 0.000 1.012 151 L HN 0.393 nan 8.230 nan 0.000 0.461 152 T N 1.335 115.937 114.554 0.080 0.000 2.867 152 T HA 0.045 4.392 4.350 -0.004 0.000 0.297 152 T C 0.764 175.501 174.700 0.062 0.000 0.989 152 T CA 0.268 62.408 62.100 0.066 0.000 1.159 152 T CB 0.622 69.528 68.868 0.064 0.000 0.928 152 T HN 0.464 nan 8.240 nan 0.000 0.538 153 Q N 1.577 121.400 119.800 0.037 0.000 2.468 153 Q HA -0.229 4.109 4.340 -0.004 0.000 0.256 153 Q C 0.120 176.143 176.000 0.039 0.000 0.984 153 Q CA 1.457 57.279 55.803 0.032 0.000 1.110 153 Q CB -2.455 26.306 28.738 0.038 0.000 1.527 153 Q HN 0.727 nan 8.270 nan 0.000 0.535 154 S N -1.124 114.602 115.700 0.042 0.000 2.632 154 S HA 0.682 5.150 4.470 -0.004 0.000 0.267 154 S C 0.073 174.679 174.600 0.009 0.000 1.276 154 S CA -0.001 58.257 58.200 0.097 0.000 0.998 154 S CB 1.763 65.101 63.200 0.230 0.000 0.953 154 S HN 0.393 nan 8.310 nan 0.000 0.547 155 T N 1.716 116.305 114.554 0.058 0.000 2.758 155 T HA 0.510 4.858 4.350 -0.004 0.000 0.285 155 T C -0.412 174.317 174.700 0.050 0.000 0.981 155 T CA -0.576 61.523 62.100 -0.002 0.000 0.965 155 T CB 0.952 69.832 68.868 0.019 0.000 0.927 155 T HN 0.933 nan 8.240 nan 0.000 0.448 156 V N 2.421 122.285 119.914 -0.083 0.000 2.398 156 V HA 0.917 5.035 4.120 -0.004 0.000 0.286 156 V C 0.172 176.334 176.094 0.114 0.000 1.026 156 V CA -0.411 61.906 62.300 0.027 0.000 0.868 156 V CB 1.077 32.867 31.823 -0.054 0.000 0.982 156 V HN 0.905 nan 8.190 nan 0.000 0.443 157 G N 6.303 115.196 108.800 0.155 0.000 2.335 157 G HA2 0.640 4.597 3.960 -0.004 0.000 0.314 157 G HA3 0.640 4.597 3.960 -0.004 0.000 0.314 157 G C -0.693 174.314 174.900 0.179 0.000 1.129 157 G CA -0.700 44.507 45.100 0.179 0.000 0.912 157 G HN 0.860 nan 8.290 nan 0.000 0.443 158 I N 2.803 123.492 120.570 0.198 0.000 2.339 158 I HA 0.276 4.444 4.170 -0.004 0.000 0.290 158 I C -0.051 176.161 176.117 0.159 0.000 0.994 158 I CA -0.568 60.818 61.300 0.144 0.000 1.191 158 I CB 1.928 39.989 38.000 0.102 0.000 1.343 158 I HN 0.242 nan 8.210 nan 0.000 0.458 159 I N 6.246 126.876 120.570 0.100 0.000 2.291 159 I HA 0.334 4.502 4.170 -0.004 0.000 0.292 159 I C 0.662 176.823 176.117 0.073 0.000 1.064 159 I CA 0.021 61.368 61.300 0.079 0.000 1.269 159 I CB 0.641 38.651 38.000 0.017 0.000 1.418 159 I HN 0.905 nan 8.210 nan 0.000 0.485 160 G N 5.767 114.645 108.800 0.130 0.000 2.894 160 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.263 160 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.263 160 G C -0.571 174.388 174.900 0.098 0.000 1.013 160 G CA -0.884 44.285 45.100 0.114 0.000 1.226 160 G HN 0.514 nan 8.290 nan 0.000 0.563 161 L N 2.650 123.958 121.223 0.142 0.000 2.727 161 L HA 0.562 4.899 4.340 -0.004 0.000 0.237 161 L C 1.379 178.250 176.870 0.002 0.000 1.370 161 L CA 0.804 55.650 54.840 0.011 0.000 1.248 161 L CB -0.471 41.488 42.059 -0.167 0.000 1.556 161 L HN 0.638 nan 8.230 nan 0.000 0.420 162 G N -0.325 108.488 108.800 0.020 0.000 2.582 162 G HA2 0.150 4.108 3.960 -0.004 0.000 0.232 162 G HA3 0.150 4.108 3.960 -0.004 0.000 0.232 162 G C 0.952 175.853 174.900 0.003 0.000 1.458 162 G CA -0.407 44.705 45.100 0.021 0.000 1.062 162 G HN 0.367 nan 8.290 nan 0.000 0.566 163 R N -1.151 119.355 120.500 0.010 0.000 2.094 163 R HA -0.096 4.242 4.340 -0.004 0.000 0.239 163 R C 2.557 178.851 176.300 -0.010 0.000 1.137 163 R CA 1.673 57.774 56.100 0.003 0.000 0.943 163 R CB -0.456 29.846 30.300 0.003 0.000 0.850 163 R HN 0.472 nan 8.270 nan 0.000 0.433 164 I N -0.466 120.095 120.570 -0.013 0.000 2.193 164 I HA -0.122 4.046 4.170 -0.004 0.000 0.240 164 I C 2.612 178.696 176.117 -0.055 0.000 1.084 164 I CA 1.316 62.599 61.300 -0.028 0.000 1.365 164 I CB -0.777 37.211 38.000 -0.019 0.000 1.064 164 I HN 0.319 nan 8.210 nan 0.000 0.410 165 G N 0.221 108.989 108.800 -0.054 0.000 2.545 165 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.222 165 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.222 165 G C 1.575 176.362 174.900 -0.188 0.000 1.126 165 G CA 0.921 45.965 45.100 -0.093 0.000 0.754 165 G HN 0.429 nan 8.290 nan 0.000 0.583 166 Q N -0.027 119.689 119.800 -0.140 0.000 2.046 166 Q HA 0.128 4.466 4.340 -0.004 0.000 0.200 166 Q C 3.033 178.951 176.000 -0.136 0.000 0.975 166 Q CA 1.204 56.922 55.803 -0.142 0.000 0.836 166 Q CB -0.265 28.511 28.738 0.063 0.000 0.896 166 Q HN 0.474 nan 8.270 nan 0.000 0.428 167 A N 0.586 123.369 122.820 -0.061 0.000 2.019 167 A HA -0.159 4.159 4.320 -0.004 0.000 0.219 167 A C 1.970 179.507 177.584 -0.078 0.000 1.164 167 A CA 1.002 53.016 52.037 -0.037 0.000 0.644 167 A CB -0.563 18.426 19.000 -0.019 0.000 0.805 167 A HN 0.304 nan 8.150 nan 0.000 0.449 168 I N -0.465 120.028 120.570 -0.129 0.000 2.133 168 I HA -0.244 3.924 4.170 -0.004 0.000 0.238 168 I C 3.000 179.003 176.117 -0.190 0.000 1.074 168 I CA 1.065 62.284 61.300 -0.135 0.000 1.342 168 I CB -0.448 37.478 38.000 -0.123 0.000 1.053 168 I HN 0.335 nan 8.210 nan 0.000 0.404 169 A N 0.630 123.203 122.820 -0.412 0.000 1.986 169 A HA -0.274 4.043 4.320 -0.004 0.000 0.220 169 A C 2.419 179.708 177.584 -0.492 0.000 1.171 169 A CA 1.967 53.584 52.037 -0.699 0.000 0.640 169 A CB -0.731 17.194 19.000 -1.792 0.000 0.811 169 A HN 0.395 nan 8.150 nan 0.000 0.451 170 R N -0.754 119.576 120.500 -0.284 0.000 2.090 170 R HA -0.036 4.302 4.340 -0.004 0.000 0.228 170 R C 2.260 178.629 176.300 0.115 0.000 1.110 170 R CA 1.262 57.439 56.100 0.129 0.000 0.973 170 R CB -0.161 30.263 30.300 0.208 0.000 0.869 170 R HN 0.490 nan 8.270 nan 0.000 0.440 171 R N -0.252 120.286 120.500 0.064 0.000 2.148 171 R HA -0.024 4.314 4.340 -0.004 0.000 0.223 171 R C 1.852 178.286 176.300 0.224 0.000 1.088 171 R CA 0.568 56.744 56.100 0.128 0.000 0.985 171 R CB -0.022 30.319 30.300 0.068 0.000 0.880 171 R HN 0.139 nan 8.270 nan 0.000 0.451 172 L N 0.938 122.247 121.223 0.143 0.000 2.209 172 L HA -0.011 4.326 4.340 -0.004 0.000 0.207 172 L C 2.084 179.177 176.870 0.372 0.000 1.094 172 L CA 1.523 56.453 54.840 0.150 0.000 0.790 172 L CB -0.675 41.430 42.059 0.077 0.000 0.932 172 L HN 0.026 nan 8.230 nan 0.000 0.447 173 K N 0.474 121.141 120.400 0.446 0.000 2.034 173 K HA -0.181 4.137 4.320 -0.004 0.000 0.214 173 K C -0.729 176.038 176.600 0.279 0.000 1.051 173 K CA 2.107 58.662 56.287 0.446 0.000 0.931 173 K CB -0.865 31.867 32.500 0.387 0.000 0.715 173 K HN 0.235 nan 8.250 nan 0.000 0.446 174 P HA -0.085 nan 4.420 nan 0.000 0.242 174 P C 0.317 177.600 177.300 -0.028 0.000 1.197 174 P CA 0.772 63.908 63.100 0.060 0.000 0.765 174 P CB -0.045 31.638 31.700 -0.029 0.000 0.936 175 F N 0.506 120.460 119.950 0.007 0.000 2.802 175 F HA 0.244 4.769 4.527 -0.003 0.000 0.300 175 F C 1.912 177.692 175.800 -0.032 0.000 1.168 175 F CA 1.154 59.138 58.000 -0.027 0.000 1.433 175 F CB -0.759 38.198 39.000 -0.072 0.000 1.115 175 F HN 0.089 nan 8.300 nan 0.000 0.582 176 G N -0.109 108.765 108.800 0.123 0.000 2.141 176 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.231 176 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.231 176 G C 0.185 175.102 174.900 0.029 0.000 0.984 176 G CA -0.044 45.095 45.100 0.066 0.000 0.660 176 G HN 0.103 nan 8.290 nan 0.000 0.525 177 V N 1.451 121.359 119.914 -0.010 0.000 2.625 177 V HA 0.007 4.125 4.120 -0.004 0.000 0.305 177 V C 1.726 177.749 176.094 -0.119 0.000 1.055 177 V CA 1.753 63.952 62.300 -0.169 0.000 1.209 177 V CB 1.523 33.065 31.823 -0.469 0.000 0.877 177 V HN 0.629 nan 8.190 nan 0.000 0.489 178 Q N 4.932 124.671 119.800 -0.101 0.000 2.339 178 Q HA 0.089 4.426 4.340 -0.004 0.000 0.205 178 Q C 0.946 176.924 176.000 -0.037 0.000 0.925 178 Q CA 0.550 56.334 55.803 -0.032 0.000 0.898 178 Q CB 0.490 29.225 28.738 -0.004 0.000 1.013 178 Q HN 0.762 nan 8.270 nan 0.000 0.504 179 R N -0.342 120.075 120.500 -0.138 0.000 2.548 179 R HA 0.347 4.685 4.340 -0.004 0.000 0.280 179 R C -1.979 174.210 176.300 -0.184 0.000 1.061 179 R CA -0.440 55.624 56.100 -0.060 0.000 0.915 179 R CB 1.063 31.375 30.300 0.019 0.000 1.210 179 R HN -0.045 nan 8.270 nan 0.000 0.442 180 F N 4.627 124.646 119.950 0.115 0.000 2.458 180 F HA 0.522 5.047 4.527 -0.004 0.000 0.336 180 F C -0.173 175.728 175.800 0.168 0.000 1.114 180 F CA -0.658 57.415 58.000 0.121 0.000 0.987 180 F CB 1.720 40.791 39.000 0.118 0.000 1.130 180 F HN 0.166 nan 8.300 nan 0.000 0.458 181 L N 3.554 124.987 121.223 0.350 0.000 2.323 181 L HA 0.655 4.993 4.340 -0.004 0.000 0.265 181 L C -1.162 175.942 176.870 0.390 0.000 1.012 181 L CA -1.273 53.751 54.840 0.307 0.000 0.820 181 L CB 2.141 44.295 42.059 0.158 0.000 1.334 181 L HN 0.625 nan 8.230 nan 0.000 0.427 182 Y N -1.137 119.251 120.300 0.147 0.000 2.625 182 Y HA 0.829 5.377 4.550 -0.004 0.000 0.338 182 Y C -0.887 175.049 175.900 0.059 0.000 1.123 182 Y CA -1.064 57.115 58.100 0.132 0.000 1.046 182 Y CB 1.888 40.451 38.460 0.172 0.000 1.299 182 Y HN 0.493 nan 8.280 nan 0.000 0.464 183 T N 0.119 114.631 114.554 -0.070 0.000 2.841 183 T HA 0.868 5.216 4.350 -0.004 0.000 0.296 183 T C -0.631 174.124 174.700 0.091 0.000 1.166 183 T CA -0.002 61.915 62.100 -0.305 0.000 1.007 183 T CB 1.529 70.198 68.868 -0.331 0.000 1.253 183 T HN 1.777 nan 8.240 nan 0.000 0.511 184 G N 0.823 109.718 108.800 0.158 0.000 2.321 184 G HA2 0.274 4.232 3.960 -0.004 0.000 0.296 184 G HA3 0.274 4.232 3.960 -0.004 0.000 0.296 184 G C 0.020 175.109 174.900 0.315 0.000 1.287 184 G CA -0.548 44.715 45.100 0.272 0.000 0.846 184 G HN 0.665 nan 8.290 nan 0.000 0.508 185 R N -0.595 120.041 120.500 0.226 0.000 2.092 185 R HA 0.093 4.431 4.340 -0.004 0.000 0.231 185 R C 0.776 177.206 176.300 0.216 0.000 1.119 185 R CA 1.423 57.631 56.100 0.181 0.000 0.970 185 R CB 0.049 30.409 30.300 0.100 0.000 0.864 185 R HN 0.445 nan 8.270 nan 0.000 0.440 186 Q N -0.566 119.313 119.800 0.131 0.000 2.340 186 Q HA 0.323 4.660 4.340 -0.004 0.000 0.276 186 Q C -2.764 172.933 176.000 -0.506 0.000 1.048 186 Q CA -2.375 53.343 55.803 -0.141 0.000 0.832 186 Q CB 2.362 31.064 28.738 -0.060 0.000 1.373 186 Q HN -0.227 nan 8.270 nan 0.000 0.409 187 P HA 0.273 nan 4.420 nan 0.000 0.272 187 P C -1.103 176.090 177.300 -0.179 0.000 1.230 187 P CA -0.179 62.404 63.100 -0.862 0.000 0.788 187 P CB 0.535 31.775 31.700 -0.768 0.000 0.949 188 R N 2.444 122.991 120.500 0.078 0.000 2.587 188 R HA 0.242 4.580 4.340 -0.004 0.000 0.283 188 R C -1.910 174.389 176.300 -0.002 0.000 1.472 188 R CA -1.246 54.864 56.100 0.017 0.000 1.578 188 R CB 0.609 30.910 30.300 0.003 0.000 1.130 188 R HN 0.375 nan 8.270 nan 0.000 0.602 189 P HA -0.152 nan 4.420 nan 0.000 0.218 189 P C 0.788 178.074 177.300 -0.024 0.000 1.149 189 P CA 1.019 64.124 63.100 0.008 0.000 0.817 189 P CB 0.499 32.197 31.700 -0.003 0.000 0.785 190 E N -0.226 119.950 120.200 -0.040 0.000 2.046 190 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 190 E C 1.877 178.424 176.600 -0.089 0.000 0.982 190 E CA 1.273 57.639 56.400 -0.056 0.000 0.800 190 E CB -0.606 29.066 29.700 -0.047 0.000 0.756 190 E HN 0.262 nan 8.360 nan 0.000 0.449 191 E N 0.179 120.328 120.200 -0.085 0.000 2.106 191 E HA -0.054 4.293 4.350 -0.004 0.000 0.192 191 E C 1.895 178.420 176.600 -0.125 0.000 0.984 191 E CA 1.051 57.392 56.400 -0.099 0.000 0.806 191 E CB -0.308 29.356 29.700 -0.060 0.000 0.750 191 E HN 0.268 nan 8.360 nan 0.000 0.458 192 A N 1.493 124.226 122.820 -0.146 0.000 1.908 192 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 192 A C 2.432 179.969 177.584 -0.078 0.000 1.181 192 A CA 1.924 53.880 52.037 -0.136 0.000 0.627 192 A CB -1.010 17.951 19.000 -0.065 0.000 0.818 192 A HN 0.300 nan 8.150 nan 0.000 0.445 193 A N -0.345 122.412 122.820 -0.106 0.000 1.948 193 A HA -0.257 4.060 4.320 -0.004 0.000 0.220 193 A C 1.997 179.433 177.584 -0.246 0.000 1.177 193 A CA 1.976 53.941 52.037 -0.118 0.000 0.636 193 A CB -0.609 18.333 19.000 -0.096 0.000 0.815 193 A HN 0.722 nan 8.150 nan 0.000 0.449 194 E N -1.273 118.628 120.200 -0.497 0.000 2.209 194 E HA -0.175 4.172 4.350 -0.004 0.000 0.196 194 E C 0.828 176.915 176.600 -0.856 0.000 0.993 194 E CA 1.250 57.169 56.400 -0.802 0.000 0.819 194 E CB -0.141 28.838 29.700 -1.203 0.000 0.745 194 E HN 0.747 nan 8.360 nan 0.000 0.477 195 F N -0.283 119.565 119.950 -0.170 0.000 2.682 195 F HA 0.274 4.798 4.527 -0.004 0.000 0.308 195 F C 0.392 176.198 175.800 0.010 0.000 1.093 195 F CA -0.369 57.489 58.000 -0.237 0.000 1.244 195 F CB 0.410 38.995 39.000 -0.693 0.000 1.052 195 F HN -0.174 nan 8.300 nan 0.000 0.573 196 Q N 0.664 120.516 119.800 0.086 0.000 2.435 196 Q HA -0.226 4.111 4.340 -0.004 0.000 0.286 196 Q C 0.362 176.497 176.000 0.226 0.000 1.229 196 Q CA 0.172 56.056 55.803 0.136 0.000 0.884 196 Q CB -1.267 27.556 28.738 0.142 0.000 1.245 196 Q HN 0.485 nan 8.270 nan 0.000 0.488 197 A N 0.941 123.908 122.820 0.245 0.000 2.425 197 A HA 0.277 4.594 4.320 -0.004 0.000 0.249 197 A C 0.155 177.993 177.584 0.423 0.000 1.084 197 A CA -0.012 52.242 52.037 0.362 0.000 0.781 197 A CB 0.519 19.696 19.000 0.296 0.000 1.019 197 A HN 0.357 nan 8.150 nan 0.000 0.490 198 E N 1.637 122.084 120.200 0.411 0.000 2.156 198 E HA 0.374 4.721 4.350 -0.004 0.000 0.279 198 E C -1.271 175.488 176.600 0.265 0.000 0.965 198 E CA -0.468 56.127 56.400 0.325 0.000 0.789 198 E CB 0.676 30.491 29.700 0.191 0.000 1.098 198 E HN 0.538 nan 8.360 nan 0.000 0.397 199 F N 6.031 125.939 119.950 -0.071 0.000 2.472 199 F HA 0.226 4.750 4.527 -0.004 0.000 0.364 199 F C -0.325 175.336 175.800 -0.230 0.000 1.090 199 F CA -0.221 57.467 58.000 -0.520 0.000 1.188 199 F CB 0.426 39.163 39.000 -0.438 0.000 1.105 199 F HN 0.246 nan 8.300 nan 0.000 0.536 200 V N 2.340 121.878 119.914 -0.627 0.000 3.160 200 V HA 0.664 4.782 4.120 -0.004 0.000 0.310 200 V C -0.200 175.557 176.094 -0.562 0.000 1.181 200 V CA -0.516 61.536 62.300 -0.413 0.000 1.047 200 V CB 1.020 32.733 31.823 -0.183 0.000 1.068 200 V HN 0.816 nan 8.190 nan 0.000 0.441 201 S N 0.464 115.968 115.700 -0.327 0.000 2.606 201 S HA 0.187 4.655 4.470 -0.004 0.000 0.257 201 S C 1.056 175.557 174.600 -0.165 0.000 1.327 201 S CA 0.531 58.579 58.200 -0.254 0.000 0.984 201 S CB 0.599 63.714 63.200 -0.140 0.000 0.941 201 S HN 1.074 nan 8.310 nan 0.000 0.576 202 T N 1.471 115.972 114.554 -0.088 0.000 2.812 202 T HA 0.067 4.414 4.350 -0.004 0.000 0.264 202 T C -1.032 173.714 174.700 0.077 0.000 1.042 202 T CA 1.124 63.247 62.100 0.039 0.000 1.140 202 T CB -1.663 67.244 68.868 0.065 0.000 0.870 202 T HN 0.521 nan 8.240 nan 0.000 0.445 203 P HA -0.039 nan 4.420 nan 0.000 0.215 203 P C 1.402 178.656 177.300 -0.076 0.000 1.157 203 P CA 1.112 64.183 63.100 -0.047 0.000 0.868 203 P CB -0.018 31.654 31.700 -0.047 0.000 0.788 204 E N -0.860 119.301 120.200 -0.065 0.000 2.110 204 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 204 E C 1.916 178.484 176.600 -0.052 0.000 0.988 204 E CA 0.692 57.054 56.400 -0.063 0.000 0.804 204 E CB -0.780 28.881 29.700 -0.066 0.000 0.745 204 E HN 0.100 nan 8.360 nan 0.000 0.458 205 L N 0.020 121.223 121.223 -0.034 0.000 2.093 205 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 205 L C 2.102 178.968 176.870 -0.007 0.000 1.085 205 L CA 1.610 56.458 54.840 0.014 0.000 0.755 205 L CB -0.229 41.872 42.059 0.069 0.000 0.904 205 L HN 0.116 nan 8.230 nan 0.000 0.435 206 A N -0.403 122.351 122.820 -0.110 0.000 1.873 206 A HA -0.095 4.223 4.320 -0.004 0.000 0.215 206 A C 2.459 179.915 177.584 -0.212 0.000 1.186 206 A CA 1.520 53.354 52.037 -0.339 0.000 0.616 206 A CB -1.131 17.409 19.000 -0.766 0.000 0.823 206 A HN 0.534 nan 8.150 nan 0.000 0.442 207 A N -0.785 121.940 122.820 -0.158 0.000 1.908 207 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 207 A C 2.099 179.636 177.584 -0.079 0.000 1.181 207 A CA 1.775 53.744 52.037 -0.114 0.000 0.627 207 A CB -0.387 18.561 19.000 -0.086 0.000 0.818 207 A HN 0.579 nan 8.150 nan 0.000 0.445 208 Q N -0.095 119.672 119.800 -0.055 0.000 2.339 208 Q HA 0.134 4.471 4.340 -0.004 0.000 0.205 208 Q C 0.304 176.293 176.000 -0.019 0.000 0.925 208 Q CA 0.283 56.069 55.803 -0.028 0.000 0.898 208 Q CB -0.156 28.577 28.738 -0.007 0.000 1.013 208 Q HN 0.494 nan 8.270 nan 0.000 0.504 209 S N 2.542 118.233 115.700 -0.015 0.000 2.528 209 S HA 0.071 4.539 4.470 -0.004 0.000 0.277 209 S C 0.546 175.128 174.600 -0.031 0.000 1.297 209 S CA -0.347 57.862 58.200 0.016 0.000 1.052 209 S CB 0.861 64.101 63.200 0.067 0.000 0.917 209 S HN 0.152 nan 8.310 nan 0.000 0.492 210 D N 1.243 121.636 120.400 -0.011 0.000 2.277 210 D HA 0.078 4.715 4.640 -0.004 0.000 0.208 210 D C -0.298 175.709 176.300 -0.490 0.000 0.962 210 D CA 1.130 55.022 54.000 -0.180 0.000 0.865 210 D CB 0.184 40.949 40.800 -0.058 0.000 0.939 210 D HN 0.415 nan 8.370 nan 0.000 0.510 211 F N 0.039 119.965 119.950 -0.039 0.000 2.569 211 F HA 0.453 4.977 4.527 -0.004 0.000 0.312 211 F C -0.283 175.525 175.800 0.013 0.000 1.109 211 F CA -0.882 57.099 58.000 -0.031 0.000 0.919 211 F CB 2.148 41.110 39.000 -0.064 0.000 1.211 211 F HN -0.382 nan 8.300 nan 0.000 0.446 212 I N 3.827 124.519 120.570 0.203 0.000 2.418 212 I HA 0.484 4.652 4.170 -0.004 0.000 0.287 212 I C -1.187 174.949 176.117 0.032 0.000 1.008 212 I CA -0.893 60.523 61.300 0.193 0.000 1.104 212 I CB 1.822 40.059 38.000 0.394 0.000 1.264 212 I HN 0.224 nan 8.210 nan 0.000 0.438 213 V N 6.968 126.890 119.914 0.013 0.000 2.417 213 V HA 0.391 4.509 4.120 -0.004 0.000 0.291 213 V C -0.099 175.943 176.094 -0.086 0.000 1.024 213 V CA -0.793 61.454 62.300 -0.089 0.000 0.861 213 V CB 1.703 33.492 31.823 -0.058 0.000 0.985 213 V HN 0.362 nan 8.190 nan 0.000 0.436 214 V N 4.113 123.920 119.914 -0.179 0.000 2.311 214 V HA 0.593 4.710 4.120 -0.004 0.000 0.275 214 V C 0.783 176.821 176.094 -0.093 0.000 1.022 214 V CA 0.105 62.332 62.300 -0.122 0.000 0.830 214 V CB 1.103 32.831 31.823 -0.158 0.000 1.012 214 V HN 1.019 nan 8.190 nan 0.000 0.452 215 A N 3.550 126.342 122.820 -0.046 0.000 2.637 215 A HA 0.387 4.704 4.320 -0.004 0.000 0.293 215 A C 0.749 178.330 177.584 -0.004 0.000 1.216 215 A CA -0.120 51.898 52.037 -0.032 0.000 0.956 215 A CB -0.256 18.724 19.000 -0.033 0.000 1.174 215 A HN 0.886 nan 8.150 nan 0.000 0.525 216 C N -0.105 119.195 119.300 0.001 0.000 2.396 216 C HA 0.776 5.233 4.460 -0.004 0.000 0.359 216 C C 1.027 176.032 174.990 0.025 0.000 1.307 216 C CA -0.158 58.873 59.018 0.021 0.000 2.392 216 C CB 0.489 28.241 27.740 0.020 0.000 2.245 216 C HN 0.696 nan 8.230 nan 0.000 0.615 217 S N 0.619 116.341 115.700 0.037 0.000 2.617 217 S HA 0.468 4.935 4.470 -0.004 0.000 0.269 217 S C -0.571 174.049 174.600 0.033 0.000 1.292 217 S CA -0.563 57.662 58.200 0.042 0.000 1.010 217 S CB 0.735 63.964 63.200 0.047 0.000 0.944 217 S HN 1.068 nan 8.310 nan 0.000 0.536 218 L N 3.257 124.503 121.223 0.039 0.000 2.295 218 L HA 0.481 4.818 4.340 -0.004 0.000 0.288 218 L C 0.271 177.157 176.870 0.028 0.000 1.079 218 L CA 0.473 55.333 54.840 0.033 0.000 0.830 218 L CB -0.053 42.033 42.059 0.045 0.000 1.200 218 L HN 1.080 nan 8.230 nan 0.000 0.438 219 T N 1.827 116.392 114.554 0.018 0.000 2.910 219 T HA 0.594 4.942 4.350 -0.004 0.000 0.287 219 T C -2.031 172.674 174.700 0.009 0.000 1.050 219 T CA -1.788 60.320 62.100 0.012 0.000 1.011 219 T CB 1.420 70.294 68.868 0.010 0.000 1.195 219 T HN 0.271 nan 8.240 nan 0.000 0.540 220 P HA -0.028 nan 4.420 nan 0.000 0.217 220 P C 1.265 178.565 177.300 0.000 0.000 1.148 220 P CA 1.504 64.607 63.100 0.004 0.000 0.834 220 P CB -0.208 31.494 31.700 0.002 0.000 0.783 221 A N -1.324 121.496 122.820 -0.000 0.000 2.178 221 A HA 0.006 4.324 4.320 -0.004 0.000 0.211 221 A C 1.966 179.542 177.584 -0.013 0.000 1.157 221 A CA 1.479 53.514 52.037 -0.004 0.000 0.780 221 A CB -1.202 17.799 19.000 0.002 0.000 0.828 221 A HN 0.320 nan 8.150 nan 0.000 0.476 222 T N -2.720 111.828 114.554 -0.010 0.000 3.037 222 T HA 0.121 4.469 4.350 -0.004 0.000 0.251 222 T C 0.632 175.316 174.700 -0.027 0.000 1.079 222 T CA 0.310 62.397 62.100 -0.022 0.000 1.067 222 T CB -0.315 68.548 68.868 -0.009 0.000 0.948 222 T HN 0.442 nan 8.240 nan 0.000 0.496 223 E N 1.317 121.509 120.200 -0.013 0.000 2.415 223 E HA 0.366 4.713 4.350 -0.004 0.000 0.260 223 E C 1.159 177.748 176.600 -0.019 0.000 1.016 223 E CA 0.743 57.139 56.400 -0.007 0.000 0.924 223 E CB -0.449 29.254 29.700 0.004 0.000 0.961 223 E HN 0.552 nan 8.360 nan 0.000 0.459 224 G N 4.019 112.809 108.800 -0.017 0.000 2.225 224 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.267 224 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.267 224 G C 0.504 175.359 174.900 -0.076 0.000 1.024 224 G CA 0.500 45.583 45.100 -0.029 0.000 0.784 224 G HN 0.584 nan 8.290 nan 0.000 0.507 225 L N -0.295 120.863 121.223 -0.108 0.000 2.109 225 L HA 0.242 4.579 4.340 -0.004 0.000 0.207 225 L C 1.792 178.469 176.870 -0.322 0.000 1.086 225 L CA 1.666 56.401 54.840 -0.176 0.000 0.760 225 L CB 0.059 42.011 42.059 -0.177 0.000 0.910 225 L HN 0.376 nan 8.230 nan 0.000 0.437 226 C N 2.409 121.493 119.300 -0.360 0.000 2.135 226 C HA 0.456 4.913 4.460 -0.004 0.000 0.345 226 C C 0.215 174.873 174.990 -0.553 0.000 1.067 226 C CA -0.904 57.729 59.018 -0.641 0.000 1.517 226 C CB -2.070 25.394 27.740 -0.460 0.000 1.923 226 C HN 0.671 nan 8.230 nan 0.000 0.466 227 N N 1.090 119.451 118.700 -0.566 0.000 3.167 227 N HA 0.328 5.066 4.740 -0.004 0.000 0.323 227 N C 0.872 176.260 175.510 -0.203 0.000 1.478 227 N CA -0.896 52.008 53.050 -0.242 0.000 0.753 227 N CB 0.408 38.837 38.487 -0.097 0.000 1.721 227 N HN -0.020 nan 8.380 nan 0.000 0.618 228 K N -0.133 120.287 120.400 0.034 0.000 2.052 228 K HA -0.226 4.092 4.320 -0.004 0.000 0.215 228 K C 0.582 177.194 176.600 0.019 0.000 1.053 228 K CA 2.296 58.639 56.287 0.092 0.000 0.934 228 K CB -0.598 31.938 32.500 0.060 0.000 0.717 228 K HN 0.641 nan 8.250 nan 0.000 0.450 229 D N -0.926 119.457 120.400 -0.028 0.000 2.183 229 D HA -0.068 4.569 4.640 -0.004 0.000 0.203 229 D C 1.697 177.945 176.300 -0.087 0.000 0.969 229 D CA 0.494 54.468 54.000 -0.043 0.000 0.842 229 D CB -0.082 40.699 40.800 -0.032 0.000 0.957 229 D HN 0.170 nan 8.370 nan 0.000 0.484 230 F N 0.111 119.889 119.950 -0.286 0.000 2.043 230 F HA -0.291 4.234 4.527 -0.004 0.000 0.297 230 F C 1.670 177.285 175.800 -0.309 0.000 1.121 230 F CA 1.503 59.276 58.000 -0.378 0.000 1.199 230 F CB -0.190 38.430 39.000 -0.633 0.000 0.968 230 F HN -0.055 nan 8.300 nan 0.000 0.478 231 F N 0.351 120.242 119.950 -0.099 0.000 2.234 231 F HA -0.171 4.353 4.527 -0.004 0.000 0.299 231 F C 2.497 178.179 175.800 -0.195 0.000 1.087 231 F CA 1.318 59.205 58.000 -0.188 0.000 1.340 231 F CB -1.486 37.431 39.000 -0.137 0.000 1.031 231 F HN 0.085 nan 8.300 nan 0.000 0.500 232 Q N 1.195 120.997 119.800 0.004 0.000 2.096 232 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 232 Q C 1.793 177.733 176.000 -0.100 0.000 0.982 232 Q CA 1.973 57.751 55.803 -0.042 0.000 0.850 232 Q CB -0.290 28.428 28.738 -0.034 0.000 0.901 232 Q HN 0.322 nan 8.270 nan 0.000 0.422 233 K N -0.895 119.402 120.400 -0.172 0.000 2.305 233 K HA 0.121 4.438 4.320 -0.004 0.000 0.199 233 K C 0.442 176.908 176.600 -0.224 0.000 1.047 233 K CA -0.022 56.151 56.287 -0.190 0.000 0.976 233 K CB 0.062 32.432 32.500 -0.217 0.000 0.765 233 K HN 0.241 nan 8.250 nan 0.000 0.474 234 M N 1.802 121.229 119.600 -0.289 0.000 2.252 234 M HA -0.029 4.449 4.480 -0.004 0.000 0.321 234 M C 0.019 176.227 176.300 -0.153 0.000 1.070 234 M CA 0.594 55.749 55.300 -0.242 0.000 1.143 234 M CB 0.352 32.827 32.600 -0.208 0.000 1.498 234 M HN -0.042 nan 8.290 nan 0.000 0.445 235 K N 1.959 122.275 120.400 -0.140 0.000 2.436 235 K HA -0.040 4.277 4.320 -0.004 0.000 0.275 235 K C 0.622 177.143 176.600 -0.131 0.000 0.999 235 K CA 0.065 56.278 56.287 -0.123 0.000 0.980 235 K CB 0.473 32.896 32.500 -0.128 0.000 0.919 235 K HN 0.611 nan 8.250 nan 0.000 0.484 236 E N 0.591 120.726 120.200 -0.108 0.000 2.338 236 E HA -0.126 4.221 4.350 -0.004 0.000 0.197 236 E C 1.327 177.845 176.600 -0.137 0.000 1.007 236 E CA 1.389 57.725 56.400 -0.106 0.000 0.849 236 E CB 0.092 29.749 29.700 -0.072 0.000 0.774 236 E HN 0.688 nan 8.360 nan 0.000 0.506 237 T N -1.825 112.635 114.554 -0.156 0.000 3.100 237 T HA 0.325 4.673 4.350 -0.004 0.000 0.253 237 T C 0.716 175.109 174.700 -0.512 0.000 1.118 237 T CA 0.029 61.983 62.100 -0.244 0.000 1.058 237 T CB 0.314 69.128 68.868 -0.091 0.000 0.953 237 T HN 0.049 nan 8.240 nan 0.000 0.515 238 A N 1.052 123.635 122.820 -0.395 0.000 2.287 238 A HA 0.673 4.991 4.320 -0.004 0.000 0.273 238 A C -0.185 177.134 177.584 -0.441 0.000 1.091 238 A CA -0.576 51.191 52.037 -0.450 0.000 0.817 238 A CB 0.732 19.581 19.000 -0.251 0.000 1.069 238 A HN 0.301 nan 8.150 nan 0.000 0.492 239 V N 0.797 120.442 119.914 -0.448 0.000 2.495 239 V HA 0.423 4.541 4.120 -0.004 0.000 0.298 239 V C -0.943 175.165 176.094 0.023 0.000 1.031 239 V CA -0.213 61.941 62.300 -0.243 0.000 0.871 239 V CB 1.317 32.975 31.823 -0.275 0.000 0.988 239 V HN 0.736 nan 8.190 nan 0.000 0.432 240 F N 6.282 126.209 119.950 -0.038 0.000 2.402 240 F HA 0.667 5.191 4.527 -0.004 0.000 0.355 240 F C -0.504 175.332 175.800 0.060 0.000 1.123 240 F CA -0.661 57.382 58.000 0.071 0.000 1.021 240 F CB 0.782 39.874 39.000 0.154 0.000 1.160 240 F HN 0.253 nan 8.300 nan 0.000 0.451 241 I N 5.279 125.529 120.570 -0.533 0.000 2.378 241 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 241 I C -0.844 174.856 176.117 -0.695 0.000 0.992 241 I CA -0.715 60.308 61.300 -0.461 0.000 1.154 241 I CB 1.345 39.220 38.000 -0.208 0.000 1.315 241 I HN 0.551 nan 8.210 nan 0.000 0.448 242 N N 5.975 124.397 118.700 -0.464 0.000 2.442 242 N HA 0.488 5.226 4.740 -0.004 0.000 0.274 242 N C 0.048 175.450 175.510 -0.180 0.000 1.002 242 N CA -0.527 52.337 53.050 -0.310 0.000 0.910 242 N CB 1.292 39.698 38.487 -0.134 0.000 1.244 242 N HN 0.573 nan 8.380 nan 0.000 0.492 243 I N 0.591 121.065 120.570 -0.160 0.000 4.154 243 I HA 0.352 4.520 4.170 -0.004 0.000 0.334 243 I C 1.216 177.259 176.117 -0.124 0.000 1.371 243 I CA -0.267 60.949 61.300 -0.140 0.000 1.110 243 I CB 0.164 38.099 38.000 -0.110 0.000 1.085 243 I HN 0.327 nan 8.210 nan 0.000 0.398 244 S N 1.141 116.784 115.700 -0.095 0.000 2.321 244 S HA 0.345 4.812 4.470 -0.004 0.000 0.188 244 S C 0.962 175.530 174.600 -0.053 0.000 1.080 244 S CA 0.156 58.325 58.200 -0.051 0.000 1.198 244 S CB -0.140 63.043 63.200 -0.027 0.000 0.926 244 S HN 0.270 nan 8.310 nan 0.000 0.426 245 R N -0.171 120.312 120.500 -0.029 0.000 2.771 245 R HA 0.514 4.852 4.340 -0.004 0.000 0.274 245 R C 1.328 177.626 176.300 -0.004 0.000 0.987 245 R CA -0.112 55.981 56.100 -0.012 0.000 0.908 245 R CB 1.070 31.391 30.300 0.035 0.000 1.213 245 R HN 0.536 nan 8.270 nan 0.000 0.468 246 G N 0.807 109.607 108.800 0.000 0.000 2.476 246 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.218 246 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.218 246 G C 0.545 175.468 174.900 0.039 0.000 1.164 246 G CA 0.886 45.996 45.100 0.017 0.000 0.768 246 G HN 0.517 nan 8.290 nan 0.000 0.560 247 D N 0.134 120.556 120.400 0.036 0.000 2.350 247 D HA -0.067 4.570 4.640 -0.004 0.000 0.216 247 D C 2.796 179.114 176.300 0.031 0.000 0.968 247 D CA 0.934 54.956 54.000 0.036 0.000 0.894 247 D CB -0.090 40.732 40.800 0.036 0.000 0.909 247 D HN 0.373 nan 8.370 nan 0.000 0.520 248 V N -1.683 118.250 119.914 0.031 0.000 2.515 248 V HA -0.063 4.055 4.120 -0.004 0.000 0.250 248 V C 1.051 177.160 176.094 0.026 0.000 1.058 248 V CA 0.537 62.847 62.300 0.017 0.000 1.064 248 V CB -0.606 31.224 31.823 0.012 0.000 0.675 248 V HN -0.136 nan 8.190 nan 0.000 0.461 249 V N 2.665 122.629 119.914 0.082 0.000 2.465 249 V HA 0.291 4.409 4.120 -0.004 0.000 0.279 249 V C 0.402 176.557 176.094 0.102 0.000 1.045 249 V CA -0.438 61.938 62.300 0.127 0.000 0.938 249 V CB 0.948 32.917 31.823 0.243 0.000 0.986 249 V HN 0.574 nan 8.190 nan 0.000 0.467 250 N N 4.061 122.822 118.700 0.102 0.000 2.399 250 N HA 0.081 4.819 4.740 -0.004 0.000 0.259 250 N C 0.932 176.553 175.510 0.184 0.000 1.160 250 N CA 0.308 53.431 53.050 0.121 0.000 0.946 250 N CB 1.103 39.648 38.487 0.097 0.000 1.156 250 N HN 0.713 nan 8.380 nan 0.000 0.489 251 Q N 1.962 121.849 119.800 0.145 0.000 2.079 251 Q HA -0.124 4.213 4.340 -0.004 0.000 0.200 251 Q C 0.808 176.912 176.000 0.173 0.000 0.974 251 Q CA 1.118 57.016 55.803 0.158 0.000 0.840 251 Q CB 0.208 29.034 28.738 0.147 0.000 0.898 251 Q HN 0.641 nan 8.270 nan 0.000 0.430 252 D N 0.424 120.911 120.400 0.145 0.000 2.117 252 D HA -0.158 4.480 4.640 -0.004 0.000 0.197 252 D C 1.212 177.607 176.300 0.158 0.000 0.987 252 D CA 1.135 55.217 54.000 0.137 0.000 0.829 252 D CB 0.115 40.966 40.800 0.085 0.000 0.961 252 D HN 0.225 nan 8.370 nan 0.000 0.460 253 D N 0.692 121.188 120.400 0.160 0.000 2.144 253 D HA -0.103 4.535 4.640 -0.004 0.000 0.200 253 D C 2.154 178.497 176.300 0.073 0.000 0.978 253 D CA 0.068 54.180 54.000 0.186 0.000 0.833 253 D CB -0.356 40.622 40.800 0.297 0.000 0.961 253 D HN 0.218 nan 8.370 nan 0.000 0.470 254 L N -0.034 121.187 121.223 -0.004 0.000 1.994 254 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 254 L C 2.388 179.110 176.870 -0.247 0.000 1.071 254 L CA 1.461 56.018 54.840 -0.472 0.000 0.745 254 L CB -0.545 41.322 42.059 -0.319 0.000 0.892 254 L HN 0.059 nan 8.230 nan 0.000 0.431 255 Y N 0.797 121.024 120.300 -0.121 0.000 2.069 255 Y HA -0.389 4.158 4.550 -0.004 0.000 0.278 255 Y C 2.901 178.743 175.900 -0.097 0.000 1.175 255 Y CA 2.420 60.473 58.100 -0.078 0.000 1.134 255 Y CB -0.490 37.952 38.460 -0.029 0.000 0.965 255 Y HN 0.295 nan 8.280 nan 0.000 0.498 256 Q N 0.399 120.172 119.800 -0.045 0.000 2.096 256 Q HA -0.215 4.123 4.340 -0.004 0.000 0.204 256 Q C 2.410 178.282 176.000 -0.212 0.000 0.982 256 Q CA 1.807 57.542 55.803 -0.113 0.000 0.850 256 Q CB -0.564 28.190 28.738 0.026 0.000 0.901 256 Q HN 0.646 nan 8.270 nan 0.000 0.422 257 A N 0.580 123.266 122.820 -0.223 0.000 1.902 257 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 257 A C 2.275 179.698 177.584 -0.269 0.000 1.181 257 A CA 1.177 53.069 52.037 -0.243 0.000 0.623 257 A CB -0.686 18.095 19.000 -0.365 0.000 0.818 257 A HN 0.399 nan 8.150 nan 0.000 0.443 258 L N -0.921 120.105 121.223 -0.328 0.000 2.056 258 L HA -0.145 4.192 4.340 -0.004 0.000 0.207 258 L C 3.026 179.731 176.870 -0.276 0.000 1.078 258 L CA 1.023 55.695 54.840 -0.280 0.000 0.749 258 L CB -0.441 41.462 42.059 -0.261 0.000 0.901 258 L HN 0.429 nan 8.230 nan 0.000 0.433 259 A N -0.366 122.213 122.820 -0.401 0.000 2.014 259 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 259 A C 2.283 179.733 177.584 -0.223 0.000 1.163 259 A CA 1.597 53.407 52.037 -0.378 0.000 0.652 259 A CB -0.360 18.247 19.000 -0.654 0.000 0.808 259 A HN 0.493 nan 8.150 nan 0.000 0.449 260 S N -2.365 113.218 115.700 -0.195 0.000 2.540 260 S HA 0.422 4.889 4.470 -0.004 0.000 0.218 260 S C 1.218 175.756 174.600 -0.103 0.000 0.977 260 S CA 0.815 58.941 58.200 -0.124 0.000 0.918 260 S CB -0.036 63.104 63.200 -0.100 0.000 0.806 260 S HN 1.816 nan 8.310 nan 0.000 0.496 261 G N 1.805 110.533 108.800 -0.119 0.000 2.147 261 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.244 261 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.244 261 G C 0.611 175.453 174.900 -0.095 0.000 1.005 261 G CA 0.509 45.551 45.100 -0.097 0.000 0.713 261 G HN 0.526 nan 8.290 nan 0.000 0.515 262 K N -0.545 119.789 120.400 -0.110 0.000 2.217 262 K HA 0.251 4.568 4.320 -0.004 0.000 0.202 262 K C 1.534 178.068 176.600 -0.109 0.000 1.051 262 K CA 1.382 57.612 56.287 -0.095 0.000 0.952 262 K CB 0.067 32.519 32.500 -0.081 0.000 0.736 262 K HN 0.836 nan 8.250 nan 0.000 0.453 263 I N -5.520 114.965 120.570 -0.142 0.000 3.042 263 I HA 0.445 4.612 4.170 -0.004 0.000 0.310 263 I C 0.530 176.544 176.117 -0.172 0.000 1.117 263 I CA -0.875 60.331 61.300 -0.156 0.000 1.003 263 I CB 1.998 39.909 38.000 -0.149 0.000 1.228 263 I HN -0.270 nan 8.210 nan 0.000 0.443 264 A N 2.866 125.547 122.820 -0.231 0.000 1.929 264 A HA 0.655 4.972 4.320 -0.004 0.000 0.216 264 A C 1.098 178.580 177.584 -0.170 0.000 1.176 264 A CA 1.392 53.282 52.037 -0.246 0.000 0.628 264 A CB -0.407 18.249 19.000 -0.573 0.000 0.816 264 A HN 1.435 nan 8.150 nan 0.000 0.444 265 A N -3.134 119.586 122.820 -0.166 0.000 2.490 265 A HA 0.680 4.998 4.320 -0.004 0.000 0.292 265 A C -1.001 176.564 177.584 -0.031 0.000 1.047 265 A CA 0.018 52.004 52.037 -0.085 0.000 0.632 265 A CB -0.239 18.732 19.000 -0.049 0.000 1.323 265 A HN 1.815 nan 8.150 nan 0.000 0.448 266 A N -0.476 122.350 122.820 0.010 0.000 2.488 266 A HA 0.823 5.141 4.320 -0.004 0.000 0.298 266 A C -0.164 177.449 177.584 0.049 0.000 1.044 266 A CA 0.101 52.189 52.037 0.085 0.000 0.693 266 A CB 1.472 20.555 19.000 0.139 0.000 1.272 266 A HN 2.364 nan 8.150 nan 0.000 0.402 267 G N 1.033 109.849 108.800 0.027 0.000 2.478 267 G HA2 0.607 4.564 3.960 -0.004 0.000 0.317 267 G HA3 0.607 4.564 3.960 -0.004 0.000 0.317 267 G C -0.970 173.912 174.900 -0.029 0.000 1.259 267 G CA -0.468 44.627 45.100 -0.007 0.000 0.933 267 G HN 0.712 nan 8.290 nan 0.000 0.478 268 L N 1.917 123.130 121.223 -0.016 0.000 2.376 268 L HA 0.377 4.715 4.340 -0.004 0.000 0.275 268 L C 0.098 176.934 176.870 -0.056 0.000 0.987 268 L CA -0.793 54.028 54.840 -0.032 0.000 0.828 268 L CB 2.465 44.531 42.059 0.013 0.000 1.249 268 L HN 0.520 nan 8.230 nan 0.000 0.409 269 D N 1.534 121.876 120.400 -0.096 0.000 2.350 269 D HA 0.092 4.730 4.640 -0.004 0.000 0.213 269 D C -0.059 176.122 176.300 -0.198 0.000 1.031 269 D CA 0.436 54.365 54.000 -0.117 0.000 0.861 269 D CB 0.695 41.423 40.800 -0.121 0.000 0.926 269 D HN 0.273 nan 8.370 nan 0.000 0.520 270 V N -2.121 117.678 119.914 -0.190 0.000 2.925 270 V HA 0.854 4.972 4.120 -0.004 0.000 0.311 270 V C -0.240 175.804 176.094 -0.084 0.000 1.104 270 V CA -0.426 61.745 62.300 -0.215 0.000 0.954 270 V CB 1.490 33.132 31.823 -0.302 0.000 1.022 270 V HN 0.082 nan 8.190 nan 0.000 0.427 271 T N -0.153 114.370 114.554 -0.051 0.000 2.778 271 T HA 0.765 5.112 4.350 -0.004 0.000 0.293 271 T C -0.468 174.217 174.700 -0.025 0.000 1.144 271 T CA -0.714 61.360 62.100 -0.043 0.000 1.010 271 T CB 1.848 70.666 68.868 -0.084 0.000 1.325 271 T HN 0.987 nan 8.240 nan 0.000 0.515 272 S N 2.725 118.402 115.700 -0.039 0.000 2.707 272 S HA 0.626 5.094 4.470 -0.004 0.000 0.303 272 S C -2.550 172.029 174.600 -0.036 0.000 1.132 272 S CA -0.871 57.320 58.200 -0.016 0.000 1.046 272 S CB 1.447 64.654 63.200 0.011 0.000 1.004 272 S HN 0.780 nan 8.310 nan 0.000 0.483 273 P HA 0.370 nan 4.420 nan 0.000 0.279 273 P C -0.927 176.366 177.300 -0.012 0.000 1.282 273 P CA -0.540 62.555 63.100 -0.009 0.000 0.788 273 P CB 0.801 32.497 31.700 -0.005 0.000 1.139 274 E N 0.210 120.415 120.200 0.009 0.000 2.187 274 E HA 0.371 4.719 4.350 -0.004 0.000 0.268 274 E C -1.893 174.715 176.600 0.014 0.000 0.896 274 E CA -1.789 54.622 56.400 0.019 0.000 0.766 274 E CB 0.708 30.445 29.700 0.061 0.000 1.142 274 E HN 0.424 nan 8.360 nan 0.000 0.408 275 P HA 0.055 nan 4.420 nan 0.000 0.271 275 P C -0.375 176.918 177.300 -0.012 0.000 1.218 275 P CA -0.422 62.681 63.100 0.006 0.000 0.780 275 P CB 0.792 32.499 31.700 0.011 0.000 0.901 276 L N 4.191 125.394 121.223 -0.033 0.000 2.455 276 L HA 0.152 4.489 4.340 -0.004 0.000 0.272 276 L C -1.851 175.008 176.870 -0.019 0.000 1.174 276 L CA -1.367 53.429 54.840 -0.074 0.000 0.869 276 L CB 0.389 42.365 42.059 -0.138 0.000 1.130 276 L HN 0.315 nan 8.230 nan 0.000 0.474 277 P HA 0.045 nan 4.420 nan 0.000 0.268 277 P C 0.680 178.018 177.300 0.062 0.000 1.208 277 P CA -0.130 62.998 63.100 0.046 0.000 0.777 277 P CB 0.451 32.195 31.700 0.074 0.000 0.875 278 T N -2.436 112.146 114.554 0.047 0.000 3.055 278 T HA -0.101 4.247 4.350 -0.004 0.000 0.265 278 T C 0.870 175.602 174.700 0.052 0.000 1.111 278 T CA 0.970 63.097 62.100 0.044 0.000 1.118 278 T CB -0.982 67.905 68.868 0.031 0.000 0.909 278 T HN 0.628 nan 8.240 nan 0.000 0.501 279 N N -0.179 118.553 118.700 0.053 0.000 2.279 279 N HA 0.092 4.830 4.740 -0.004 0.000 0.226 279 N C 0.134 175.662 175.510 0.030 0.000 1.126 279 N CA -0.706 52.364 53.050 0.032 0.000 0.846 279 N CB -0.288 38.204 38.487 0.008 0.000 1.050 279 N HN 0.484 nan 8.380 nan 0.000 0.502 280 H N 0.919 119.973 119.070 -0.026 0.000 2.707 280 H HA 0.173 4.726 4.556 -0.004 0.000 0.359 280 H C -1.448 173.840 175.328 -0.068 0.000 1.113 280 H CA -1.214 54.805 56.048 -0.049 0.000 1.422 280 H CB 1.217 30.961 29.762 -0.029 0.000 1.443 280 H HN -0.087 nan 8.280 nan 0.000 0.591 281 P HA -0.189 nan 4.420 nan 0.000 0.216 281 P C 1.291 178.622 177.300 0.051 0.000 1.150 281 P CA 1.349 64.186 63.100 -0.438 0.000 0.843 281 P CB 0.165 31.190 31.700 -1.126 0.000 0.787 282 L N -1.762 119.657 121.223 0.327 0.000 2.201 282 L HA -0.102 4.235 4.340 -0.004 0.000 0.212 282 L C 2.081 179.081 176.870 0.217 0.000 1.105 282 L CA 0.899 55.952 54.840 0.355 0.000 0.775 282 L CB -0.778 41.465 42.059 0.306 0.000 0.913 282 L HN -0.033 nan 8.230 nan 0.000 0.440 283 L N -0.367 120.970 121.223 0.189 0.000 2.610 283 L HA -0.058 4.279 4.340 -0.004 0.000 0.232 283 L C 2.136 179.061 176.870 0.092 0.000 1.149 283 L CA 0.874 55.782 54.840 0.113 0.000 0.872 283 L CB -0.613 41.502 42.059 0.093 0.000 0.992 283 L HN 0.372 nan 8.230 nan 0.000 0.447 284 T N -3.188 111.434 114.554 0.113 0.000 3.086 284 T HA 0.255 4.603 4.350 -0.004 0.000 0.250 284 T C 0.449 175.204 174.700 0.090 0.000 1.074 284 T CA -0.176 61.981 62.100 0.095 0.000 0.988 284 T CB -0.123 68.805 68.868 0.100 0.000 0.988 284 T HN 0.058 nan 8.240 nan 0.000 0.530 285 L N 2.233 123.509 121.223 0.089 0.000 2.296 285 L HA 0.498 4.836 4.340 -0.004 0.000 0.286 285 L C 1.420 178.302 176.870 0.019 0.000 1.023 285 L CA -1.021 53.843 54.840 0.039 0.000 0.812 285 L CB 1.853 43.918 42.059 0.010 0.000 1.223 285 L HN 0.136 nan 8.230 nan 0.000 0.421 286 K N 1.578 121.980 120.400 0.003 0.000 2.515 286 K HA -0.091 4.227 4.320 -0.004 0.000 0.196 286 K C 0.563 177.157 176.600 -0.010 0.000 1.038 286 K CA 1.100 57.385 56.287 -0.002 0.000 0.967 286 K CB 0.001 32.498 32.500 -0.005 0.000 0.780 286 K HN 0.706 nan 8.250 nan 0.000 0.483 287 N N 0.450 119.140 118.700 -0.017 0.000 2.275 287 N HA 0.031 4.768 4.740 -0.004 0.000 0.236 287 N C -1.158 174.340 175.510 -0.020 0.000 1.154 287 N CA -0.559 52.478 53.050 -0.021 0.000 0.866 287 N CB -0.088 38.378 38.487 -0.034 0.000 1.093 287 N HN 0.156 nan 8.380 nan 0.000 0.515 288 C N 0.907 120.205 119.300 -0.004 0.000 2.397 288 C HA 0.650 5.107 4.460 -0.004 0.000 0.325 288 C C -0.705 174.294 174.990 0.016 0.000 1.201 288 C CA -0.418 58.606 59.018 0.011 0.000 1.377 288 C CB 0.334 28.091 27.740 0.029 0.000 2.038 288 C HN 0.176 nan 8.230 nan 0.000 0.457 289 V N 7.449 127.371 119.914 0.013 0.000 2.435 289 V HA 0.581 4.699 4.120 -0.004 0.000 0.290 289 V C -0.177 175.922 176.094 0.008 0.000 1.030 289 V CA -0.299 62.005 62.300 0.007 0.000 0.881 289 V CB 1.615 33.438 31.823 -0.001 0.000 0.983 289 V HN 0.746 nan 8.190 nan 0.000 0.445 290 I N 5.761 126.334 120.570 0.006 0.000 2.478 290 I HA 0.484 4.652 4.170 -0.004 0.000 0.287 290 I C -0.739 175.376 176.117 -0.004 0.000 1.042 290 I CA -0.263 61.037 61.300 -0.000 0.000 1.067 290 I CB 1.812 39.813 38.000 0.002 0.000 1.233 290 I HN 0.382 nan 8.210 nan 0.000 0.431 291 L N 7.264 128.481 121.223 -0.011 0.000 2.330 291 L HA 0.574 4.911 4.340 -0.004 0.000 0.271 291 L C -2.141 174.732 176.870 0.005 0.000 1.013 291 L CA -1.664 53.174 54.840 -0.004 0.000 0.816 291 L CB 1.436 43.490 42.059 -0.009 0.000 1.287 291 L HN 0.345 nan 8.230 nan 0.000 0.435 292 P HA 0.088 nan 4.420 nan 0.000 0.214 292 P C -0.310 177.060 177.300 0.117 0.000 1.807 292 P CA -0.160 62.969 63.100 0.049 0.000 0.921 292 P CB -0.419 31.300 31.700 0.031 0.000 1.835 293 H N 1.045 120.102 119.070 -0.021 0.000 2.750 293 H HA -0.135 4.419 4.556 -0.004 0.000 0.327 293 H C 0.308 175.621 175.328 -0.026 0.000 1.199 293 H CA -0.159 55.875 56.048 -0.023 0.000 1.149 293 H CB -1.012 28.738 29.762 -0.021 0.000 1.543 293 H HN 0.378 nan 8.280 nan 0.000 0.427 294 I N -2.570 118.078 120.570 0.130 0.000 3.914 294 I HA 0.368 4.536 4.170 -0.004 0.000 0.333 294 I C 1.956 178.099 176.117 0.044 0.000 1.449 294 I CA 0.123 61.457 61.300 0.057 0.000 1.135 294 I CB 0.388 38.396 38.000 0.014 0.000 1.073 294 I HN 0.325 nan 8.210 nan 0.000 0.401 295 G N 2.562 111.411 108.800 0.082 0.000 2.681 295 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.220 295 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.220 295 G C 1.486 176.399 174.900 0.020 0.000 1.210 295 G CA 1.606 46.732 45.100 0.044 0.000 0.783 295 G HN 0.638 nan 8.290 nan 0.000 0.609 296 S N 0.117 115.830 115.700 0.022 0.000 2.710 296 S HA 0.586 5.053 4.470 -0.004 0.000 0.224 296 S C 1.053 175.637 174.600 -0.026 0.000 0.948 296 S CA 0.465 58.662 58.200 -0.004 0.000 0.949 296 S CB 0.497 63.694 63.200 -0.005 0.000 0.778 296 S HN 0.745 nan 8.310 nan 0.000 0.498 297 A N 2.640 125.440 122.820 -0.034 0.000 2.990 297 A HA 0.494 4.811 4.320 -0.004 0.000 0.282 297 A C 0.713 178.244 177.584 -0.088 0.000 1.688 297 A CA -0.259 51.734 52.037 -0.073 0.000 1.391 297 A CB -1.039 17.917 19.000 -0.074 0.000 1.112 297 A HN 0.549 nan 8.150 nan 0.000 0.588 298 T N -2.604 111.905 114.554 -0.075 0.000 2.863 298 T HA 0.465 4.813 4.350 -0.004 0.000 0.285 298 T C 0.747 175.409 174.700 -0.063 0.000 1.009 298 T CA -0.398 61.657 62.100 -0.075 0.000 0.989 298 T CB 0.773 69.632 68.868 -0.015 0.000 1.004 298 T HN 0.509 nan 8.240 nan 0.000 0.455 299 H N 1.076 120.144 119.070 -0.003 0.000 2.357 299 H HA -0.117 4.436 4.556 -0.004 0.000 0.296 299 H C 2.489 177.814 175.328 -0.006 0.000 1.108 299 H CA 2.408 58.453 56.048 -0.004 0.000 1.273 299 H CB 0.153 29.913 29.762 -0.004 0.000 1.367 299 H HN 0.637 nan 8.280 nan 0.000 0.498 300 R N 0.068 120.640 120.500 0.119 0.000 2.075 300 R HA -0.108 4.230 4.340 -0.004 0.000 0.232 300 R C 1.946 178.266 176.300 0.033 0.000 1.126 300 R CA 1.840 57.977 56.100 0.061 0.000 0.963 300 R CB -0.149 30.176 30.300 0.042 0.000 0.858 300 R HN 0.197 nan 8.270 nan 0.000 0.435 301 T N 0.805 115.371 114.554 0.020 0.000 2.833 301 T HA -0.029 4.319 4.350 -0.004 0.000 0.269 301 T C 1.708 176.409 174.700 0.002 0.000 1.054 301 T CA 0.882 62.984 62.100 0.003 0.000 1.135 301 T CB -0.056 68.808 68.868 -0.007 0.000 0.869 301 T HN 0.208 nan 8.240 nan 0.000 0.466 302 R N 1.141 121.647 120.500 0.010 0.000 2.075 302 R HA 0.130 4.467 4.340 -0.004 0.000 0.226 302 R C 2.174 178.486 176.300 0.020 0.000 1.114 302 R CA 0.953 57.057 56.100 0.007 0.000 0.972 302 R CB -0.760 29.539 30.300 -0.002 0.000 0.869 302 R HN 0.406 nan 8.270 nan 0.000 0.437 303 N N -0.124 118.599 118.700 0.038 0.000 2.149 303 N HA -0.114 4.623 4.740 -0.004 0.000 0.188 303 N C 1.528 177.045 175.510 0.011 0.000 1.019 303 N CA 1.937 55.003 53.050 0.027 0.000 0.857 303 N CB -0.247 38.258 38.487 0.029 0.000 0.997 303 N HN 0.134 nan 8.380 nan 0.000 0.426 304 T N 0.434 114.992 114.554 0.008 0.000 2.788 304 T HA -0.082 4.266 4.350 -0.004 0.000 0.268 304 T C 1.850 176.545 174.700 -0.008 0.000 1.044 304 T CA 0.996 63.094 62.100 -0.002 0.000 1.139 304 T CB -0.165 68.700 68.868 -0.006 0.000 0.867 304 T HN 0.219 nan 8.240 nan 0.000 0.454 305 M N 0.748 120.343 119.600 -0.009 0.000 2.086 305 M HA -0.091 4.386 4.480 -0.004 0.000 0.261 305 M C 2.734 179.031 176.300 -0.005 0.000 1.067 305 M CA 1.161 56.453 55.300 -0.013 0.000 1.116 305 M CB -0.386 32.206 32.600 -0.014 0.000 1.348 305 M HN 0.191 nan 8.290 nan 0.000 0.407 306 S N 0.675 116.375 115.700 -0.000 0.000 2.351 306 S HA -0.168 4.299 4.470 -0.004 0.000 0.220 306 S C 1.780 176.381 174.600 0.002 0.000 1.035 306 S CA 1.451 59.653 58.200 0.002 0.000 1.031 306 S CB -0.361 62.842 63.200 0.005 0.000 0.928 306 S HN 0.365 nan 8.310 nan 0.000 0.433 307 L N 1.738 122.962 121.223 0.001 0.000 2.042 307 L HA -0.002 4.336 4.340 -0.004 0.000 0.210 307 L C 2.219 179.090 176.870 0.000 0.000 1.076 307 L CA 1.629 56.470 54.840 0.000 0.000 0.749 307 L CB -0.784 41.274 42.059 -0.001 0.000 0.893 307 L HN 0.427 nan 8.230 nan 0.000 0.432 308 L N -0.883 120.338 121.223 -0.004 0.000 1.970 308 L HA -0.267 4.070 4.340 -0.004 0.000 0.212 308 L C 2.574 179.448 176.870 0.008 0.000 1.071 308 L CA 1.744 56.581 54.840 -0.005 0.000 0.751 308 L CB -0.654 41.392 42.059 -0.021 0.000 0.889 308 L HN 0.423 nan 8.230 nan 0.000 0.432 309 A N -0.544 122.283 122.820 0.011 0.000 1.948 309 A HA -0.242 4.075 4.320 -0.004 0.000 0.220 309 A C 2.366 179.964 177.584 0.024 0.000 1.177 309 A CA 1.947 53.999 52.037 0.025 0.000 0.636 309 A CB -0.726 18.289 19.000 0.024 0.000 0.815 309 A HN 0.579 nan 8.150 nan 0.000 0.449 310 A N -0.005 122.824 122.820 0.015 0.000 1.872 310 A HA -0.138 4.179 4.320 -0.004 0.000 0.214 310 A C 1.929 179.522 177.584 0.015 0.000 1.187 310 A CA 1.580 53.624 52.037 0.013 0.000 0.614 310 A CB -0.530 18.474 19.000 0.007 0.000 0.826 310 A HN 0.530 nan 8.150 nan 0.000 0.442 311 N N 0.784 119.492 118.700 0.013 0.000 2.188 311 N HA -0.118 4.620 4.740 -0.004 0.000 0.184 311 N C 1.349 176.871 175.510 0.020 0.000 1.018 311 N CA 1.191 54.249 53.050 0.013 0.000 0.858 311 N CB -0.540 37.953 38.487 0.009 0.000 0.989 311 N HN 0.432 nan 8.380 nan 0.000 0.426 312 N N 1.120 119.836 118.700 0.027 0.000 2.120 312 N HA -0.111 4.626 4.740 -0.004 0.000 0.188 312 N C 1.812 177.346 175.510 0.039 0.000 1.024 312 N CA 0.440 53.514 53.050 0.039 0.000 0.852 312 N CB -0.495 38.027 38.487 0.057 0.000 1.003 312 N HN 0.170 nan 8.380 nan 0.000 0.424 313 L N 1.320 122.565 121.223 0.037 0.000 1.961 313 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 313 L C 2.195 179.084 176.870 0.032 0.000 1.072 313 L CA 1.281 56.143 54.840 0.037 0.000 0.749 313 L CB -0.793 41.288 42.059 0.036 0.000 0.889 313 L HN 0.101 nan 8.230 nan 0.000 0.432 314 L N -0.632 120.605 121.223 0.024 0.000 2.010 314 L HA -0.345 3.993 4.340 -0.004 0.000 0.219 314 L C 2.666 179.545 176.870 0.016 0.000 1.077 314 L CA 1.677 56.527 54.840 0.017 0.000 0.773 314 L CB -1.148 40.918 42.059 0.012 0.000 0.892 314 L HN 0.451 nan 8.230 nan 0.000 0.436 315 A N 0.095 122.926 122.820 0.018 0.000 1.940 315 A HA -0.145 4.172 4.320 -0.004 0.000 0.219 315 A C 2.403 179.998 177.584 0.020 0.000 1.176 315 A CA 1.904 53.951 52.037 0.017 0.000 0.631 315 A CB -1.275 17.736 19.000 0.019 0.000 0.814 315 A HN 0.498 nan 8.150 nan 0.000 0.446 316 G N -0.523 108.292 108.800 0.026 0.000 2.404 316 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.215 316 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.215 316 G C 1.366 176.283 174.900 0.028 0.000 1.174 316 G CA 1.024 46.141 45.100 0.028 0.000 0.780 316 G HN 0.336 nan 8.290 nan 0.000 0.537 317 L N 0.530 121.771 121.223 0.029 0.000 2.079 317 L HA 0.011 4.348 4.340 -0.004 0.000 0.210 317 L C 2.654 179.527 176.870 0.006 0.000 1.081 317 L CA 1.429 56.283 54.840 0.024 0.000 0.752 317 L CB -0.465 41.606 42.059 0.019 0.000 0.896 317 L HN 0.182 nan 8.230 nan 0.000 0.433 318 R N -0.935 119.568 120.500 0.005 0.000 2.356 318 R HA 0.287 4.624 4.340 -0.004 0.000 0.234 318 R C 1.078 177.380 176.300 0.004 0.000 0.929 318 R CA 0.569 56.669 56.100 -0.001 0.000 1.084 318 R CB -0.140 30.159 30.300 -0.002 0.000 1.105 318 R HN 0.353 nan 8.270 nan 0.000 0.515 319 G N 1.616 110.421 108.800 0.009 0.000 2.249 319 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.273 319 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.273 319 G C -0.307 174.599 174.900 0.009 0.000 1.036 319 G CA 0.330 45.436 45.100 0.010 0.000 0.824 319 G HN 0.427 nan 8.290 nan 0.000 0.504 320 E N -0.080 120.126 120.200 0.010 0.000 2.239 320 E HA 0.500 4.847 4.350 -0.004 0.000 0.261 320 E C -2.479 174.129 176.600 0.013 0.000 1.016 320 E CA -2.300 54.106 56.400 0.010 0.000 0.882 320 E CB 1.133 30.838 29.700 0.009 0.000 1.190 320 E HN 0.118 nan 8.360 nan 0.000 0.415 321 P HA 0.052 nan 4.420 nan 0.000 0.271 321 P C -0.925 176.386 177.300 0.019 0.000 1.216 321 P CA 0.412 63.521 63.100 0.016 0.000 0.771 321 P CB 0.444 32.152 31.700 0.014 0.000 0.864 322 M N 5.091 124.707 119.600 0.026 0.000 2.277 322 M HA 0.245 4.723 4.480 -0.004 0.000 0.350 322 M C -1.250 175.069 176.300 0.031 0.000 1.180 322 M CA -1.771 53.548 55.300 0.032 0.000 1.103 322 M CB 1.038 33.664 32.600 0.044 0.000 1.577 322 M HN 0.279 nan 8.290 nan 0.000 0.459 323 P HA -0.101 nan 4.420 nan 0.000 0.215 323 P C -0.566 176.745 177.300 0.018 0.000 1.157 323 P CA 1.134 64.243 63.100 0.015 0.000 0.874 323 P CB 0.311 32.015 31.700 0.006 0.000 0.790 324 S N -0.627 115.092 115.700 0.033 0.000 2.389 324 S HA 0.210 4.678 4.470 -0.004 0.000 0.201 324 S C -0.594 174.115 174.600 0.182 0.000 1.422 324 S CA -0.709 57.528 58.200 0.061 0.000 1.216 324 S CB 0.702 63.869 63.200 -0.054 0.000 1.130 324 S HN 0.070 nan 8.310 nan 0.000 0.465 325 E N 3.027 123.327 120.200 0.167 0.000 2.313 325 E HA 0.320 4.668 4.350 -0.004 0.000 0.276 325 E C -0.563 176.153 176.600 0.193 0.000 1.031 325 E CA -0.574 55.922 56.400 0.159 0.000 0.857 325 E CB 0.656 30.401 29.700 0.075 0.000 1.040 325 E HN 0.479 nan 8.360 nan 0.000 0.408 326 L N 4.369 125.598 121.223 0.011 0.000 2.410 326 L HA 0.151 4.489 4.340 -0.004 0.000 0.273 326 L C -0.344 176.437 176.870 -0.148 0.000 1.152 326 L CA -0.180 54.466 54.840 -0.323 0.000 0.855 326 L CB 0.479 42.198 42.059 -0.566 0.000 1.129 326 L HN 0.522 nan 8.230 nan 0.000 0.463 327 K N 6.120 126.450 120.400 -0.117 0.000 2.248 327 K HA 0.421 4.739 4.320 -0.004 0.000 0.281 327 K C -0.297 176.251 176.600 -0.086 0.000 1.054 327 K CA -0.292 55.956 56.287 -0.065 0.000 0.903 327 K CB 1.330 33.816 32.500 -0.024 0.000 1.077 327 K HN 0.510 nan 8.250 nan 0.000 0.474 328 L N 0.000 121.180 121.223 -0.071 0.000 2.949 328 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 328 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 328 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502