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 1umc_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.061 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.034 19.000 0.057 0.000 0.831 3 L N 2.623 123.877 121.223 0.050 0.000 2.380 3 L HA 0.807 5.147 4.340 0.000 0.000 0.273 3 L C 0.459 177.367 176.870 0.063 0.000 1.138 3 L CA 0.888 55.761 54.840 0.054 0.000 0.832 3 L CB 0.733 42.817 42.059 0.041 0.000 1.124 3 L HN 0.855 nan 8.230 nan 0.000 0.454 4 M N 0.179 119.825 119.600 0.075 0.000 2.643 4 M HA 0.514 4.994 4.480 0.000 0.000 0.276 4 M C -0.375 175.977 176.300 0.088 0.000 1.200 4 M CA -0.868 54.479 55.300 0.078 0.000 0.863 4 M CB 1.666 34.316 32.600 0.083 0.000 1.711 4 M HN 0.438 nan 8.290 nan 0.000 0.492 5 T N -1.485 113.120 114.554 0.086 0.000 2.732 5 T HA 0.335 4.685 4.350 0.000 0.000 0.287 5 T C 0.880 175.651 174.700 0.117 0.000 0.993 5 T CA -0.466 61.693 62.100 0.098 0.000 0.966 5 T CB 1.080 70.007 68.868 0.098 0.000 1.047 5 T HN 0.922 nan 8.240 nan 0.000 0.527 6 M N 0.360 120.044 119.600 0.141 0.000 2.117 6 M HA -0.086 4.394 4.480 0.000 0.000 0.262 6 M C 1.956 178.370 176.300 0.190 0.000 1.065 6 M CA 1.619 57.020 55.300 0.169 0.000 1.114 6 M CB -0.549 32.156 32.600 0.176 0.000 1.361 6 M HN 0.571 nan 8.290 nan 0.000 0.408 7 V N 0.890 120.917 119.914 0.188 0.000 2.282 7 V HA -0.347 3.773 4.120 0.000 0.000 0.249 7 V C 2.228 178.357 176.094 0.058 0.000 1.057 7 V CA 2.304 64.649 62.300 0.075 0.000 1.032 7 V CB -0.980 30.827 31.823 -0.026 0.000 0.645 7 V HN 0.590 nan 8.190 nan 0.000 0.447 8 Q N -0.486 119.354 119.800 0.067 0.000 2.084 8 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 8 Q C 2.383 178.421 176.000 0.063 0.000 0.978 8 Q CA 1.918 57.756 55.803 0.057 0.000 0.844 8 Q CB -0.463 28.312 28.738 0.062 0.000 0.898 8 Q HN 0.698 nan 8.270 nan 0.000 0.426 9 A N 0.602 123.473 122.820 0.084 0.000 1.877 9 A HA -0.168 4.152 4.320 0.000 0.000 0.216 9 A C 2.055 179.669 177.584 0.050 0.000 1.186 9 A CA 1.171 53.256 52.037 0.080 0.000 0.620 9 A CB -0.761 18.305 19.000 0.109 0.000 0.822 9 A HN 0.311 nan 8.150 nan 0.000 0.443 10 L N -0.029 121.237 121.223 0.073 0.000 2.042 10 L HA -0.234 4.107 4.340 0.000 0.000 0.210 10 L C 2.658 179.530 176.870 0.005 0.000 1.076 10 L CA 1.641 56.510 54.840 0.049 0.000 0.749 10 L CB -0.695 41.435 42.059 0.119 0.000 0.893 10 L HN 0.582 nan 8.230 nan 0.000 0.432 11 N N 0.646 119.357 118.700 0.018 0.000 2.120 11 N HA -0.243 4.498 4.740 0.000 0.000 0.188 11 N C 2.071 177.587 175.510 0.009 0.000 1.024 11 N CA 1.473 54.529 53.050 0.009 0.000 0.852 11 N CB 0.088 38.584 38.487 0.015 0.000 1.003 11 N HN 0.167 nan 8.380 nan 0.000 0.424 12 R N 0.672 121.180 120.500 0.014 0.000 2.092 12 R HA 0.036 4.376 4.340 0.000 0.000 0.231 12 R C 2.223 178.511 176.300 -0.021 0.000 1.119 12 R CA 1.425 57.532 56.100 0.012 0.000 0.970 12 R CB -0.475 29.841 30.300 0.027 0.000 0.864 12 R HN 0.284 nan 8.270 nan 0.000 0.440 13 A N 0.460 123.248 122.820 -0.053 0.000 1.877 13 A HA -0.130 4.190 4.320 0.000 0.000 0.216 13 A C 2.137 179.656 177.584 -0.107 0.000 1.186 13 A CA 1.418 53.388 52.037 -0.111 0.000 0.620 13 A CB -0.631 18.279 19.000 -0.149 0.000 0.822 13 A HN 0.331 nan 8.150 nan 0.000 0.443 14 L N -0.630 120.539 121.223 -0.090 0.000 2.017 14 L HA -0.198 4.142 4.340 0.000 0.000 0.208 14 L C 2.516 179.346 176.870 -0.068 0.000 1.073 14 L CA 1.656 56.439 54.840 -0.096 0.000 0.745 14 L CB -0.663 41.352 42.059 -0.073 0.000 0.894 14 L HN 0.391 nan 8.230 nan 0.000 0.432 15 D N 0.314 120.720 120.400 0.010 0.000 2.106 15 D HA -0.227 4.413 4.640 0.000 0.000 0.191 15 D C 2.040 178.380 176.300 0.067 0.000 0.997 15 D CA 1.590 55.658 54.000 0.112 0.000 0.834 15 D CB 0.080 40.951 40.800 0.118 0.000 0.956 15 D HN 0.325 nan 8.370 nan 0.000 0.448 16 E N -0.155 120.051 120.200 0.010 0.000 2.038 16 E HA -0.180 4.170 4.350 0.000 0.000 0.195 16 E C 2.148 178.720 176.600 -0.047 0.000 1.000 16 E CA 1.023 57.417 56.400 -0.010 0.000 0.803 16 E CB 0.030 29.707 29.700 -0.039 0.000 0.750 16 E HN 0.280 nan 8.360 nan 0.000 0.448 17 E N 0.176 120.320 120.200 -0.092 0.000 2.110 17 E HA -0.151 4.199 4.350 0.000 0.000 0.193 17 E C 2.026 178.535 176.600 -0.152 0.000 0.988 17 E CA 1.010 57.339 56.400 -0.119 0.000 0.804 17 E CB -0.150 29.465 29.700 -0.141 0.000 0.745 17 E HN 0.377 nan 8.360 nan 0.000 0.458 18 M N -0.041 119.423 119.600 -0.227 0.000 2.229 18 M HA -0.067 4.413 4.480 0.000 0.000 0.264 18 M C 2.254 178.362 176.300 -0.320 0.000 1.063 18 M CA 1.283 56.325 55.300 -0.429 0.000 1.114 18 M CB -0.152 31.916 32.600 -0.887 0.000 1.387 18 M HN 0.038 nan 8.290 nan 0.000 0.420 19 A N 0.340 123.113 122.820 -0.078 0.000 1.968 19 A HA -0.117 4.203 4.320 0.000 0.000 0.217 19 A C 2.104 179.700 177.584 0.020 0.000 1.169 19 A CA 1.376 53.468 52.037 0.093 0.000 0.638 19 A CB -0.330 18.759 19.000 0.148 0.000 0.812 19 A HN 0.385 nan 8.150 nan 0.000 0.446 20 K N -1.022 119.363 120.400 -0.024 0.000 2.116 20 K HA -0.047 4.273 4.320 0.000 0.000 0.203 20 K C -0.266 176.311 176.600 -0.039 0.000 1.052 20 K CA 0.993 57.264 56.287 -0.027 0.000 0.952 20 K CB 0.123 32.599 32.500 -0.039 0.000 0.729 20 K HN 0.355 nan 8.250 nan 0.000 0.446 21 D N -0.751 119.609 120.400 -0.068 0.000 2.620 21 D HA 0.169 4.809 4.640 0.000 0.000 0.252 21 D C -2.348 173.899 176.300 -0.087 0.000 1.207 21 D CA -2.395 51.565 54.000 -0.068 0.000 0.884 21 D CB 1.974 42.731 40.800 -0.072 0.000 1.262 21 D HN -0.256 nan 8.370 nan 0.000 0.552 22 P HA 0.016 nan 4.420 nan 0.000 0.222 22 P C 0.926 178.188 177.300 -0.063 0.000 1.147 22 P CA 0.733 63.800 63.100 -0.055 0.000 0.790 22 P CB 0.340 32.029 31.700 -0.020 0.000 0.780 23 R N -0.988 119.477 120.500 -0.058 0.000 2.235 23 R HA 0.054 4.394 4.340 0.000 0.000 0.213 23 R C 0.277 176.535 176.300 -0.070 0.000 1.059 23 R CA 0.239 56.310 56.100 -0.049 0.000 0.997 23 R CB -0.457 29.820 30.300 -0.039 0.000 0.884 23 R HN 0.079 nan 8.270 nan 0.000 0.462 24 V N 3.043 122.895 119.914 -0.104 0.000 2.470 24 V HA 0.098 4.218 4.120 0.000 0.000 0.276 24 V C 0.222 176.231 176.094 -0.143 0.000 1.040 24 V CA -0.227 61.997 62.300 -0.127 0.000 1.008 24 V CB 0.990 32.716 31.823 -0.162 0.000 0.990 24 V HN 0.010 nan 8.190 nan 0.000 0.477 25 V N 3.790 123.639 119.914 -0.108 0.000 2.962 25 V HA 0.788 4.908 4.120 0.000 0.000 0.313 25 V C -0.626 175.418 176.094 -0.082 0.000 1.099 25 V CA -0.808 61.436 62.300 -0.094 0.000 0.971 25 V CB 2.088 33.876 31.823 -0.058 0.000 1.028 25 V HN 0.362 nan 8.190 nan 0.000 0.430 26 V N 4.742 124.615 119.914 -0.069 0.000 2.459 26 V HA 0.709 4.830 4.120 0.000 0.000 0.295 26 V C -0.201 175.872 176.094 -0.034 0.000 1.029 26 V CA -0.348 61.920 62.300 -0.054 0.000 0.874 26 V CB 1.318 33.111 31.823 -0.049 0.000 0.985 26 V HN 1.048 nan 8.190 nan 0.000 0.438 27 L N 3.093 124.297 121.223 -0.031 0.000 2.434 27 L HA 1.154 5.495 4.340 0.000 0.000 0.260 27 L C -0.267 176.594 176.870 -0.016 0.000 0.983 27 L CA -0.284 54.543 54.840 -0.021 0.000 0.820 27 L CB 2.355 44.401 42.059 -0.021 0.000 1.361 27 L HN 0.835 nan 8.230 nan 0.000 0.410 28 G N 1.050 109.844 108.800 -0.010 0.000 2.341 28 G HA2 0.177 4.137 3.960 0.000 0.000 0.293 28 G HA3 0.177 4.137 3.960 0.000 0.000 0.293 28 G C -1.861 173.037 174.900 -0.003 0.000 1.298 28 G CA -0.945 44.152 45.100 -0.004 0.000 0.868 28 G HN 0.772 nan 8.290 nan 0.000 0.540 29 E N 1.294 121.496 120.200 0.002 0.000 2.257 29 E HA 0.361 4.711 4.350 0.000 0.000 0.278 29 E C -0.379 176.217 176.600 -0.007 0.000 1.049 29 E CA 0.149 56.549 56.400 -0.000 0.000 0.876 29 E CB 0.500 30.204 29.700 0.007 0.000 1.035 29 E HN 0.466 nan 8.360 nan 0.000 0.419 30 D N 1.763 122.157 120.400 -0.010 0.000 2.837 30 D HA -0.173 4.467 4.640 0.000 0.000 0.230 30 D C 0.926 177.215 176.300 -0.019 0.000 1.152 30 D CA 0.933 54.924 54.000 -0.016 0.000 0.736 30 D CB -1.479 39.309 40.800 -0.020 0.000 1.084 30 D HN 0.377 nan 8.370 nan 0.000 0.429 31 V N -3.386 116.520 119.914 -0.014 0.000 3.354 31 V HA 0.270 4.390 4.120 0.000 0.000 0.258 31 V C 1.949 178.038 176.094 -0.008 0.000 1.159 31 V CA 1.519 63.811 62.300 -0.013 0.000 1.125 31 V CB 0.429 32.245 31.823 -0.011 0.000 0.774 31 V HN 0.220 nan 8.190 nan 0.000 0.464 32 G N 0.023 108.820 108.800 -0.005 0.000 2.620 32 G HA2 0.046 4.006 3.960 0.000 0.000 0.200 32 G HA3 0.046 4.006 3.960 0.000 0.000 0.200 32 G C 1.347 176.246 174.900 -0.002 0.000 1.710 32 G CA 0.444 45.544 45.100 0.001 0.000 0.919 32 G HN 0.180 nan 8.290 nan 0.000 0.455 33 K N 0.242 120.639 120.400 -0.004 0.000 2.077 33 K HA -0.105 4.215 4.320 0.000 0.000 0.213 33 K C 2.497 179.091 176.600 -0.009 0.000 1.051 33 K CA 1.247 57.531 56.287 -0.006 0.000 0.929 33 K CB -0.302 32.194 32.500 -0.007 0.000 0.715 33 K HN 0.175 nan 8.250 nan 0.000 0.451 34 R N -0.945 119.547 120.500 -0.013 0.000 2.189 34 R HA -0.081 4.259 4.340 0.000 0.000 0.218 34 R C 1.069 177.356 176.300 -0.021 0.000 1.074 34 R CA 0.910 56.999 56.100 -0.018 0.000 0.991 34 R CB -0.081 30.206 30.300 -0.023 0.000 0.883 34 R HN 0.545 nan 8.270 nan 0.000 0.457 35 G N 0.069 108.858 108.800 -0.018 0.000 2.143 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 35 G C 0.330 175.211 174.900 -0.031 0.000 0.991 35 G CA 0.434 45.524 45.100 -0.018 0.000 0.689 35 G HN 0.781 nan 8.290 nan 0.000 0.522 36 G N -2.716 106.061 108.800 -0.039 0.000 2.719 36 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 36 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 36 G C 0.931 175.766 174.900 -0.109 0.000 1.201 36 G CA 0.647 45.712 45.100 -0.058 0.000 0.768 36 G HN 1.816 nan 8.290 nan 0.000 0.629 37 V N -1.495 118.310 119.914 -0.183 0.000 3.078 37 V HA 0.252 4.372 4.120 0.000 0.000 0.265 37 V C 1.796 177.509 176.094 -0.635 0.000 1.122 37 V CA 2.222 64.308 62.300 -0.357 0.000 1.141 37 V CB -0.635 30.929 31.823 -0.432 0.000 0.735 37 V HN 0.866 nan 8.190 nan 0.000 0.498 38 F N -0.330 119.483 119.950 -0.228 0.000 2.688 38 F HA 0.610 5.138 4.527 0.000 0.000 0.310 38 F C 1.026 176.645 175.800 -0.301 0.000 1.098 38 F CA -0.739 57.056 58.000 -0.340 0.000 1.228 38 F CB 0.357 38.964 39.000 -0.656 0.000 1.042 38 F HN -0.081 nan 8.300 nan 0.000 0.557 39 L N -1.216 119.962 121.223 -0.076 0.000 4.496 39 L HA -0.313 4.027 4.340 0.000 0.000 0.419 39 L C 1.114 177.946 176.870 -0.063 0.000 1.139 39 L CA -0.200 54.606 54.840 -0.058 0.000 0.975 39 L CB -2.189 39.848 42.059 -0.037 0.000 2.099 39 L HN 0.002 nan 8.230 nan 0.000 0.818 40 V N -0.457 119.406 119.914 -0.085 0.000 2.626 40 V HA -0.195 3.925 4.120 0.000 0.000 0.252 40 V C 2.100 178.180 176.094 -0.025 0.000 1.067 40 V CA 2.651 64.911 62.300 -0.066 0.000 1.081 40 V CB -0.417 31.372 31.823 -0.056 0.000 0.686 40 V HN 0.761 nan 8.190 nan 0.000 0.468 41 T N -2.453 112.089 114.554 -0.020 0.000 3.176 41 T HA 0.187 4.537 4.350 0.000 0.000 0.263 41 T C 0.455 175.157 174.700 0.004 0.000 1.021 41 T CA -0.273 61.825 62.100 -0.004 0.000 0.905 41 T CB -0.194 68.671 68.868 -0.005 0.000 1.057 41 T HN 0.557 nan 8.240 nan 0.000 0.558 42 E N 1.004 121.201 120.200 -0.004 0.000 2.529 42 E HA 0.298 4.649 4.350 0.000 0.000 0.259 42 E C 1.487 178.092 176.600 0.009 0.000 0.966 42 E CA 1.021 57.421 56.400 -0.001 0.000 0.937 42 E CB -0.422 29.274 29.700 -0.006 0.000 0.923 42 E HN 0.483 nan 8.360 nan 0.000 0.468 43 G N 3.935 112.737 108.800 0.005 0.000 2.245 43 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 43 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 43 G C 0.842 175.748 174.900 0.010 0.000 0.985 43 G CA 0.571 45.670 45.100 -0.001 0.000 0.625 43 G HN 0.547 nan 8.290 nan 0.000 0.536 44 L N -0.466 120.789 121.223 0.054 0.000 2.046 44 L HA 0.012 4.352 4.340 0.000 0.000 0.208 44 L C 2.783 179.735 176.870 0.137 0.000 1.077 44 L CA 1.665 56.591 54.840 0.144 0.000 0.747 44 L CB -0.529 41.620 42.059 0.151 0.000 0.896 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 L N 0.051 121.317 121.223 0.071 0.000 2.046 45 L HA -0.252 4.088 4.340 0.000 0.000 0.208 45 L C 2.608 179.491 176.870 0.022 0.000 1.077 45 L CA 1.790 56.663 54.840 0.054 0.000 0.747 45 L CB -0.740 41.335 42.059 0.027 0.000 0.896 45 L HN 0.292 nan 8.230 nan 0.000 0.432 46 Q N -0.408 119.389 119.800 -0.006 0.000 2.135 46 Q HA -0.300 4.041 4.340 0.000 0.000 0.204 46 Q C 2.288 178.241 176.000 -0.079 0.000 0.981 46 Q CA 2.295 58.077 55.803 -0.034 0.000 0.856 46 Q CB -0.138 28.578 28.738 -0.036 0.000 0.902 46 Q HN 0.644 nan 8.270 nan 0.000 0.425 47 K N -1.235 119.081 120.400 -0.140 0.000 2.166 47 K HA -0.085 4.235 4.320 0.000 0.000 0.201 47 K C 0.988 177.333 176.600 -0.426 0.000 1.052 47 K CA 0.809 56.895 56.287 -0.336 0.000 0.969 47 K CB 0.166 32.343 32.500 -0.538 0.000 0.761 47 K HN 0.223 nan 8.250 nan 0.000 0.459 48 Y N -0.035 120.257 120.300 -0.013 0.000 2.458 48 Y HA 0.308 4.859 4.550 0.001 0.000 0.254 48 Y C 0.734 176.627 175.900 -0.013 0.000 1.120 48 Y CA 0.313 58.404 58.100 -0.014 0.000 1.282 48 Y CB 1.137 39.587 38.460 -0.017 0.000 1.109 48 Y HN 0.265 nan 8.280 nan 0.000 0.526 49 G N 1.025 109.885 108.800 0.100 0.000 2.699 49 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 49 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 49 G C -1.968 172.964 174.900 0.054 0.000 1.301 49 G CA -0.502 44.633 45.100 0.059 0.000 0.816 49 G HN 0.004 nan 8.290 nan 0.000 0.595 50 P HA 0.001 nan 4.420 nan 0.000 0.225 50 P C 0.643 177.952 177.300 0.016 0.000 1.148 50 P CA 1.528 64.639 63.100 0.019 0.000 0.779 50 P CB 0.149 31.855 31.700 0.010 0.000 0.780 51 D N -0.977 119.435 120.400 0.021 0.000 2.349 51 D HA 0.020 4.660 4.640 0.000 0.000 0.215 51 D C 1.893 178.198 176.300 0.009 0.000 1.016 51 D CA 0.422 54.430 54.000 0.012 0.000 0.870 51 D CB 0.113 40.922 40.800 0.014 0.000 0.917 51 D HN 0.100 nan 8.370 nan 0.000 0.524 52 R N -0.394 120.119 120.500 0.022 0.000 2.287 52 R HA 0.228 4.568 4.340 0.000 0.000 0.197 52 R C -0.053 176.242 176.300 -0.008 0.000 0.900 52 R CA 0.219 56.320 56.100 0.001 0.000 1.052 52 R CB 1.336 31.652 30.300 0.028 0.000 1.117 52 R HN -0.062 nan 8.270 nan 0.000 0.568 53 V N 3.546 123.471 119.914 0.019 0.000 2.447 53 V HA 0.407 4.527 4.120 0.000 0.000 0.292 53 V C -0.389 175.709 176.094 0.007 0.000 1.021 53 V CA -0.655 61.653 62.300 0.013 0.000 0.850 53 V CB 1.619 33.466 31.823 0.040 0.000 1.005 53 V HN 0.129 nan 8.190 nan 0.000 0.426 54 M N 1.705 121.302 119.600 -0.004 0.000 2.259 54 M HA 0.709 5.189 4.480 0.000 0.000 0.304 54 M C -1.267 175.028 176.300 -0.007 0.000 1.019 54 M CA -0.622 54.675 55.300 -0.004 0.000 0.922 54 M CB 2.077 34.672 32.600 -0.007 0.000 1.600 54 M HN 0.277 nan 8.290 nan 0.000 0.433 55 D N 3.810 124.207 120.400 -0.006 0.000 2.424 55 D HA 0.268 4.908 4.640 0.000 0.000 0.244 55 D C 0.160 176.456 176.300 -0.008 0.000 1.134 55 D CA 0.729 54.724 54.000 -0.007 0.000 0.881 55 D CB 1.599 42.395 40.800 -0.007 0.000 1.191 55 D HN 0.805 nan 8.370 nan 0.000 0.445 56 T N -0.774 113.776 114.554 -0.008 0.000 2.949 56 T HA 0.675 5.025 4.350 0.000 0.000 0.287 56 T C -2.492 172.203 174.700 -0.008 0.000 1.034 56 T CA -1.866 60.230 62.100 -0.008 0.000 1.018 56 T CB 1.481 70.345 68.868 -0.007 0.000 1.135 56 T HN -0.047 nan 8.240 nan 0.000 0.532 57 P HA 0.233 nan 4.420 nan 0.000 0.273 57 P C -0.465 176.830 177.300 -0.008 0.000 1.250 57 P CA -0.686 62.409 63.100 -0.009 0.000 0.793 57 P CB 0.341 32.036 31.700 -0.008 0.000 1.011 58 L N 1.365 122.580 121.223 -0.012 0.000 2.384 58 L HA 0.252 4.593 4.340 0.000 0.000 0.258 58 L C -0.181 176.682 176.870 -0.011 0.000 1.266 58 L CA 0.396 55.226 54.840 -0.017 0.000 1.162 58 L CB -0.885 41.156 42.059 -0.030 0.000 1.375 58 L HN 0.268 nan 8.230 nan 0.000 0.420 59 S N 1.257 116.957 115.700 0.000 0.000 2.706 59 S HA 0.243 4.713 4.470 0.000 0.000 0.270 59 S C 0.389 175.004 174.600 0.025 0.000 1.163 59 S CA -0.688 57.519 58.200 0.012 0.000 1.042 59 S CB 1.326 64.532 63.200 0.009 0.000 1.079 59 S HN 0.591 nan 8.310 nan 0.000 0.474 60 E N 3.066 123.292 120.200 0.044 0.000 2.150 60 E HA 0.108 4.458 4.350 0.000 0.000 0.193 60 E C 2.130 178.762 176.600 0.053 0.000 0.985 60 E CA 1.463 57.898 56.400 0.059 0.000 0.814 60 E CB -0.157 29.601 29.700 0.097 0.000 0.752 60 E HN 0.728 nan 8.360 nan 0.000 0.466 61 A N 1.006 123.859 122.820 0.055 0.000 1.902 61 A HA -0.078 4.243 4.320 0.000 0.000 0.217 61 A C 2.361 179.959 177.584 0.023 0.000 1.181 61 A CA 1.799 53.864 52.037 0.047 0.000 0.623 61 A CB -0.814 18.215 19.000 0.049 0.000 0.818 61 A HN 0.290 nan 8.150 nan 0.000 0.443 62 A N -0.154 122.676 122.820 0.017 0.000 1.933 62 A HA -0.040 4.280 4.320 0.000 0.000 0.218 62 A C 2.118 179.702 177.584 -0.000 0.000 1.175 62 A CA 1.459 53.499 52.037 0.004 0.000 0.628 62 A CB -0.558 18.444 19.000 0.002 0.000 0.814 62 A HN 0.508 nan 8.150 nan 0.000 0.444 63 I N -0.588 119.985 120.570 0.005 0.000 2.133 63 I HA -0.193 3.977 4.170 0.000 0.000 0.238 63 I C 2.364 178.476 176.117 -0.007 0.000 1.074 63 I CA 1.224 62.523 61.300 -0.000 0.000 1.342 63 I CB -0.480 37.525 38.000 0.007 0.000 1.053 63 I HN 0.144 nan 8.210 nan 0.000 0.404 64 V N 1.169 121.081 119.914 -0.003 0.000 2.295 64 V HA -0.210 3.910 4.120 0.000 0.000 0.246 64 V C 2.600 178.681 176.094 -0.021 0.000 1.049 64 V CA 2.230 64.520 62.300 -0.017 0.000 1.024 64 V CB -1.517 30.298 31.823 -0.013 0.000 0.648 64 V HN 0.586 nan 8.190 nan 0.000 0.447 65 G N -0.418 108.374 108.800 -0.013 0.000 2.421 65 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 65 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 65 G C 1.763 176.649 174.900 -0.024 0.000 1.171 65 G CA 1.055 46.144 45.100 -0.018 0.000 0.775 65 G HN 0.612 nan 8.290 nan 0.000 0.543 66 A N 1.104 123.911 122.820 -0.021 0.000 1.930 66 A HA 0.308 4.628 4.320 0.000 0.000 0.217 66 A C 2.806 180.376 177.584 -0.025 0.000 1.175 66 A CA 2.125 54.147 52.037 -0.026 0.000 0.627 66 A CB -0.735 18.251 19.000 -0.024 0.000 0.815 66 A HN 0.772 nan 8.150 nan 0.000 0.443 67 A N -0.156 122.650 122.820 -0.024 0.000 1.908 67 A HA -0.096 4.224 4.320 0.000 0.000 0.218 67 A C 2.153 179.724 177.584 -0.021 0.000 1.181 67 A CA 1.593 53.615 52.037 -0.025 0.000 0.627 67 A CB -0.593 18.389 19.000 -0.030 0.000 0.818 67 A HN 0.523 nan 8.150 nan 0.000 0.445 68 L N -0.132 121.076 121.223 -0.025 0.000 2.012 68 L HA -0.144 4.196 4.340 0.000 0.000 0.210 68 L C 2.366 179.226 176.870 -0.016 0.000 1.073 68 L CA 2.547 57.374 54.840 -0.022 0.000 0.748 68 L CB -1.589 40.452 42.059 -0.030 0.000 0.891 68 L HN 0.407 nan 8.230 nan 0.000 0.431 69 G N -0.266 108.520 108.800 -0.023 0.000 2.418 69 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 69 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 69 G C 1.582 176.491 174.900 0.015 0.000 1.158 69 G CA 0.932 46.019 45.100 -0.022 0.000 0.771 69 G HN 0.383 nan 8.290 nan 0.000 0.545 70 M N 0.873 120.477 119.600 0.008 0.000 2.086 70 M HA 0.008 4.488 4.480 0.000 0.000 0.261 70 M C 3.053 179.390 176.300 0.061 0.000 1.067 70 M CA 1.487 56.807 55.300 0.033 0.000 1.116 70 M CB -0.287 32.316 32.600 0.005 0.000 1.348 70 M HN 0.289 nan 8.290 nan 0.000 0.407 71 A N 0.437 123.274 122.820 0.030 0.000 1.902 71 A HA -0.036 4.284 4.320 0.000 0.000 0.217 71 A C 2.381 179.996 177.584 0.051 0.000 1.181 71 A CA 1.908 53.960 52.037 0.026 0.000 0.623 71 A CB -0.934 18.069 19.000 0.006 0.000 0.818 71 A HN 0.504 nan 8.150 nan 0.000 0.443 72 A N -1.667 121.192 122.820 0.066 0.000 1.969 72 A HA -0.165 4.155 4.320 0.000 0.000 0.218 72 A C 2.128 179.794 177.584 0.138 0.000 1.169 72 A CA 1.675 53.775 52.037 0.105 0.000 0.635 72 A CB -0.743 18.292 19.000 0.058 0.000 0.810 72 A HN 0.766 nan 8.150 nan 0.000 0.445 73 H N -1.589 117.499 119.070 0.031 0.000 2.344 73 H HA 0.126 4.682 4.556 0.000 0.000 0.307 73 H C 1.599 176.942 175.328 0.024 0.000 1.057 73 H CA 1.906 57.973 56.048 0.032 0.000 1.373 73 H CB 0.361 30.128 29.762 0.009 0.000 1.421 73 H HN 0.440 nan 8.280 nan 0.000 0.532 74 G N 0.042 108.870 108.800 0.046 0.000 4.476 74 G HA2 0.112 4.072 3.960 0.000 0.000 0.169 74 G HA3 0.112 4.072 3.960 0.000 0.000 0.169 74 G C -0.079 174.833 174.900 0.021 0.000 0.802 74 G CA -0.280 44.803 45.100 -0.030 0.000 0.782 74 G HN 0.157 nan 8.290 nan 0.000 0.461 75 L N 0.520 121.774 121.223 0.051 0.000 2.416 75 L HA 0.663 5.003 4.340 0.000 0.000 0.263 75 L C 0.317 177.181 176.870 -0.010 0.000 1.065 75 L CA -1.134 53.714 54.840 0.014 0.000 0.798 75 L CB 1.088 43.157 42.059 0.017 0.000 1.267 75 L HN -0.143 nan 8.230 nan 0.000 0.467 76 R N 1.784 122.264 120.500 -0.033 0.000 2.587 76 R HA 0.291 4.631 4.340 0.000 0.000 0.283 76 R C -2.566 173.698 176.300 -0.060 0.000 1.472 76 R CA -1.562 54.509 56.100 -0.048 0.000 1.578 76 R CB 0.791 31.053 30.300 -0.063 0.000 1.130 76 R HN 0.304 nan 8.270 nan 0.000 0.602 77 P HA 0.103 nan 4.420 nan 0.000 0.276 77 P C -0.203 177.056 177.300 -0.069 0.000 1.230 77 P CA -0.223 62.844 63.100 -0.055 0.000 0.776 77 P CB 1.654 33.331 31.700 -0.039 0.000 0.888 78 V N 3.369 123.237 119.914 -0.077 0.000 2.284 78 V HA 0.437 4.558 4.120 0.000 0.000 0.274 78 V C 0.625 176.681 176.094 -0.064 0.000 1.023 78 V CA -0.676 61.572 62.300 -0.087 0.000 0.808 78 V CB 0.736 32.490 31.823 -0.114 0.000 1.035 78 V HN 0.712 nan 8.190 nan 0.000 0.445 79 A N 3.973 126.762 122.820 -0.052 0.000 2.304 79 A HA 0.737 5.058 4.320 0.000 0.000 0.301 79 A C -0.089 177.481 177.584 -0.024 0.000 1.132 79 A CA -0.433 51.583 52.037 -0.035 0.000 0.819 79 A CB 0.833 19.814 19.000 -0.032 0.000 1.094 79 A HN 0.789 nan 8.150 nan 0.000 0.492 80 E N 1.655 121.849 120.200 -0.010 0.000 2.187 80 E HA 0.487 4.837 4.350 0.000 0.000 0.268 80 E C -1.409 175.202 176.600 0.019 0.000 0.896 80 E CA -0.636 55.768 56.400 0.005 0.000 0.766 80 E CB 0.931 30.633 29.700 0.005 0.000 1.142 80 E HN 0.482 nan 8.360 nan 0.000 0.408 81 I N 4.717 125.307 120.570 0.033 0.000 2.330 81 I HA 0.063 4.234 4.170 0.000 0.000 0.289 81 I C 1.349 177.511 176.117 0.074 0.000 1.001 81 I CA 0.003 61.344 61.300 0.069 0.000 1.193 81 I CB 1.211 39.255 38.000 0.073 0.000 1.345 81 I HN 0.862 nan 8.210 nan 0.000 0.461 82 Q N 4.067 123.926 119.800 0.098 0.000 2.242 82 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 82 Q C -0.689 175.170 176.000 -0.236 0.000 0.992 82 Q CA 1.968 57.772 55.803 0.002 0.000 0.889 82 Q CB 0.254 29.078 28.738 0.143 0.000 0.913 82 Q HN 0.520 nan 8.270 nan 0.000 0.422 83 F N -3.722 116.376 119.950 0.247 0.000 2.628 83 F HA 0.366 4.893 4.527 0.000 0.000 0.309 83 F C 0.404 176.183 175.800 -0.036 0.000 1.108 83 F CA -0.347 57.711 58.000 0.097 0.000 0.971 83 F CB 0.950 39.946 39.000 -0.007 0.000 1.279 83 F HN -0.192 nan 8.300 nan 0.000 0.441 84 A N 1.207 124.113 122.820 0.143 0.000 1.958 84 A HA -0.200 4.120 4.320 0.000 0.000 0.221 84 A C 1.841 179.362 177.584 -0.105 0.000 1.178 84 A CA 2.394 54.467 52.037 0.060 0.000 0.642 84 A CB -0.553 18.497 19.000 0.083 0.000 0.816 84 A HN 0.825 nan 8.150 nan 0.000 0.453 85 D N -1.229 119.063 120.400 -0.180 0.000 2.182 85 D HA -0.161 4.480 4.640 0.000 0.000 0.201 85 D C 0.764 176.876 176.300 -0.315 0.000 0.986 85 D CA 1.320 55.149 54.000 -0.286 0.000 0.847 85 D CB -0.260 40.375 40.800 -0.275 0.000 0.942 85 D HN 0.644 nan 8.370 nan 0.000 0.467 86 Y N 0.249 120.550 120.300 0.002 0.000 2.470 86 Y HA 0.116 4.666 4.550 0.000 0.000 0.302 86 Y C 1.674 177.553 175.900 -0.035 0.000 1.194 86 Y CA -0.736 57.371 58.100 0.012 0.000 1.271 86 Y CB -0.549 37.964 38.460 0.089 0.000 1.092 86 Y HN -0.077 nan 8.280 nan 0.000 0.513 87 I N -0.901 119.613 120.570 -0.093 0.000 2.617 87 I HA -0.163 4.007 4.170 0.000 0.000 0.256 87 I C 1.622 177.817 176.117 0.130 0.000 1.167 87 I CA 0.989 62.291 61.300 0.003 0.000 1.469 87 I CB -0.390 37.638 38.000 0.046 0.000 1.098 87 I HN -0.013 nan 8.210 nan 0.000 0.436 88 F N 1.518 121.615 119.950 0.245 0.000 2.120 88 F HA -0.086 4.441 4.527 0.000 0.000 0.300 88 F C -0.161 175.746 175.800 0.178 0.000 1.095 88 F CA 1.186 59.278 58.000 0.153 0.000 1.249 88 F CB -2.783 36.209 39.000 -0.014 0.000 0.995 88 F HN 0.173 nan 8.300 nan 0.000 0.480 89 P HA -0.085 nan 4.420 nan 0.000 0.219 89 P C 1.247 178.663 177.300 0.194 0.000 1.146 89 P CA 1.796 65.022 63.100 0.210 0.000 0.808 89 P CB -0.142 31.647 31.700 0.149 0.000 0.779 90 G N -2.682 106.246 108.800 0.214 0.000 3.936 90 G HA2 0.002 3.962 3.960 0.000 0.000 0.296 90 G HA3 0.002 3.962 3.960 0.000 0.000 0.296 90 G C 0.563 175.592 174.900 0.214 0.000 1.121 90 G CA -0.280 44.920 45.100 0.167 0.000 0.899 90 G HN 0.053 nan 8.290 nan 0.000 0.542 91 F N 1.005 121.042 119.950 0.146 0.000 2.134 91 F HA -0.049 4.478 4.527 0.000 0.000 0.299 91 F C 2.065 177.940 175.800 0.126 0.000 1.097 91 F CA 1.714 59.819 58.000 0.175 0.000 1.264 91 F CB 0.200 39.341 39.000 0.235 0.000 1.001 91 F HN 0.301 nan 8.300 nan 0.000 0.479 92 D N -0.802 119.705 120.400 0.179 0.000 2.144 92 D HA -0.178 4.462 4.640 0.000 0.000 0.199 92 D C 2.128 178.423 176.300 -0.008 0.000 0.984 92 D CA 1.078 55.119 54.000 0.067 0.000 0.834 92 D CB -0.049 40.810 40.800 0.099 0.000 0.955 92 D HN 0.170 nan 8.370 nan 0.000 0.465 93 Q N -0.193 119.612 119.800 0.009 0.000 2.096 93 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 93 Q C 2.297 178.261 176.000 -0.060 0.000 0.982 93 Q CA 0.720 56.514 55.803 -0.016 0.000 0.850 93 Q CB -0.649 28.089 28.738 0.000 0.000 0.901 93 Q HN 0.364 nan 8.270 nan 0.000 0.422 94 L N 0.395 121.558 121.223 -0.100 0.000 2.027 94 L HA -0.138 4.202 4.340 0.000 0.000 0.206 94 L C 2.279 179.035 176.870 -0.191 0.000 1.074 94 L CA 1.639 56.383 54.840 -0.159 0.000 0.745 94 L CB -0.514 41.422 42.059 -0.204 0.000 0.898 94 L HN 0.168 nan 8.230 nan 0.000 0.433 95 V N -5.105 114.642 119.914 -0.279 0.000 2.725 95 V HA 0.049 4.169 4.120 0.000 0.000 0.247 95 V C 2.011 178.048 176.094 -0.094 0.000 1.058 95 V CA 1.481 63.652 62.300 -0.214 0.000 1.080 95 V CB -0.236 31.397 31.823 -0.317 0.000 0.713 95 V HN 0.367 nan 8.190 nan 0.000 0.465 96 S N -0.701 114.959 115.700 -0.067 0.000 2.456 96 S HA 0.101 4.571 4.470 0.000 0.000 0.224 96 S C 1.921 176.514 174.600 -0.012 0.000 1.035 96 S CA 0.598 58.787 58.200 -0.018 0.000 0.940 96 S CB 0.057 63.260 63.200 0.004 0.000 0.799 96 S HN 0.586 nan 8.310 nan 0.000 0.508 97 Q N 0.412 120.196 119.800 -0.026 0.000 2.389 97 Q HA 0.213 4.553 4.340 0.000 0.000 0.201 97 Q C 2.397 178.384 176.000 -0.021 0.000 0.956 97 Q CA 0.730 56.520 55.803 -0.022 0.000 0.871 97 Q CB -0.665 28.056 28.738 -0.028 0.000 0.990 97 Q HN 0.333 nan 8.270 nan 0.000 0.554 98 V N 1.778 121.669 119.914 -0.037 0.000 2.237 98 V HA -0.233 3.887 4.120 0.000 0.000 0.245 98 V C 2.435 178.513 176.094 -0.026 0.000 1.046 98 V CA 2.138 64.416 62.300 -0.036 0.000 1.007 98 V CB -1.224 30.563 31.823 -0.061 0.000 0.638 98 V HN 0.348 nan 8.190 nan 0.000 0.445 99 A N -0.107 122.688 122.820 -0.042 0.000 1.940 99 A HA -0.232 4.088 4.320 0.000 0.000 0.219 99 A C 2.116 179.698 177.584 -0.004 0.000 1.176 99 A CA 2.030 54.048 52.037 -0.032 0.000 0.631 99 A CB -0.371 18.599 19.000 -0.050 0.000 0.814 99 A HN 0.635 nan 8.150 nan 0.000 0.446 100 K N -0.921 119.489 120.400 0.016 0.000 2.358 100 K HA 0.234 4.554 4.320 0.000 0.000 0.197 100 K C 1.361 178.026 176.600 0.108 0.000 1.025 100 K CA -0.090 56.240 56.287 0.070 0.000 1.104 100 K CB 0.080 32.624 32.500 0.074 0.000 0.855 100 K HN 0.316 nan 8.250 nan 0.000 0.531 101 L N 2.280 123.548 121.223 0.075 0.000 1.971 101 L HA -0.203 4.137 4.340 0.000 0.000 0.215 101 L C 2.411 179.363 176.870 0.138 0.000 1.072 101 L CA 1.886 56.782 54.840 0.094 0.000 0.758 101 L CB -0.423 41.679 42.059 0.071 0.000 0.889 101 L HN 0.115 nan 8.230 nan 0.000 0.433 102 R N -2.157 118.419 120.500 0.127 0.000 2.073 102 R HA -0.252 4.088 4.340 0.000 0.000 0.234 102 R C 2.413 178.800 176.300 0.146 0.000 1.134 102 R CA 1.992 58.166 56.100 0.123 0.000 0.952 102 R CB -0.665 29.692 30.300 0.097 0.000 0.850 102 R HN 0.486 nan 8.270 nan 0.000 0.433 103 Y N 1.731 122.046 120.300 0.026 0.000 2.089 103 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 103 Y C 2.506 178.423 175.900 0.028 0.000 1.139 103 Y CA 2.433 60.545 58.100 0.020 0.000 1.123 103 Y CB -0.292 38.176 38.460 0.012 0.000 0.980 103 Y HN 0.126 nan 8.280 nan 0.000 0.493 104 R N -0.176 120.405 120.500 0.134 0.000 2.189 104 R HA -0.071 4.269 4.340 0.000 0.000 0.223 104 R C 1.650 177.962 176.300 0.021 0.000 1.092 104 R CA 1.533 57.656 56.100 0.039 0.000 0.989 104 R CB -0.849 29.506 30.300 0.092 0.000 0.876 104 R HN 0.374 nan 8.270 nan 0.000 0.457 105 S N -0.764 114.977 115.700 0.068 0.000 2.577 105 S HA 0.236 4.706 4.470 0.000 0.000 0.219 105 S C 1.226 175.827 174.600 0.002 0.000 0.962 105 S CA -0.093 58.169 58.200 0.103 0.000 0.921 105 S CB 0.511 63.886 63.200 0.292 0.000 0.789 105 S HN 0.619 nan 8.310 nan 0.000 0.497 106 G N 0.831 109.595 108.800 -0.059 0.000 2.203 106 G HA2 0.017 3.977 3.960 0.000 0.000 0.263 106 G HA3 0.017 3.977 3.960 0.000 0.000 0.263 106 G C 1.088 175.947 174.900 -0.068 0.000 1.012 106 G CA 0.365 45.409 45.100 -0.093 0.000 0.749 106 G HN 1.897 nan 8.290 nan 0.000 0.512 107 G N -1.708 107.070 108.800 -0.037 0.000 2.175 107 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 107 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 107 G C 0.999 175.837 174.900 -0.104 0.000 0.982 107 G CA 1.205 46.280 45.100 -0.041 0.000 0.641 107 G HN 0.902 nan 8.290 nan 0.000 0.527 108 Q N -1.243 118.450 119.800 -0.179 0.000 2.230 108 Q HA 0.212 4.552 4.340 0.000 0.000 0.202 108 Q C 0.179 175.780 176.000 -0.665 0.000 0.963 108 Q CA 0.848 56.384 55.803 -0.446 0.000 0.866 108 Q CB 0.169 28.551 28.738 -0.594 0.000 0.931 108 Q HN 0.564 nan 8.270 nan 0.000 0.452 109 F N 0.077 120.022 119.950 -0.008 0.000 2.540 109 F HA 0.318 4.845 4.527 0.000 0.000 0.317 109 F C 0.257 176.056 175.800 -0.001 0.000 1.104 109 F CA -0.998 57.000 58.000 -0.004 0.000 0.913 109 F CB 1.903 40.903 39.000 0.001 0.000 1.170 109 F HN -0.236 nan 8.300 nan 0.000 0.450 110 T N -0.826 113.833 114.554 0.176 0.000 2.930 110 T HA 0.842 5.192 4.350 0.000 0.000 0.290 110 T C -0.626 174.121 174.700 0.079 0.000 1.052 110 T CA -0.984 61.173 62.100 0.094 0.000 1.017 110 T CB 1.965 70.859 68.868 0.043 0.000 1.137 110 T HN 0.797 nan 8.240 nan 0.000 0.511 111 A N 2.490 125.337 122.820 0.044 0.000 3.204 111 A HA 0.550 4.870 4.320 0.000 0.000 0.327 111 A C -2.533 175.051 177.584 0.000 0.000 0.998 111 A CA -1.557 50.492 52.037 0.021 0.000 0.891 111 A CB 0.259 19.266 19.000 0.011 0.000 1.061 111 A HN 0.673 nan 8.150 nan 0.000 0.478 112 P HA 0.300 nan 4.420 nan 0.000 0.249 112 P C -0.807 176.474 177.300 -0.031 0.000 1.737 112 P CA 0.182 63.271 63.100 -0.019 0.000 1.128 112 P CB -0.328 31.360 31.700 -0.019 0.000 1.942 113 L N 0.873 122.074 121.223 -0.037 0.000 2.350 113 L HA 0.811 5.152 4.340 0.000 0.000 0.260 113 L C -0.995 175.838 176.870 -0.061 0.000 1.015 113 L CA -1.233 53.578 54.840 -0.048 0.000 0.821 113 L CB 1.823 43.857 42.059 -0.042 0.000 1.370 113 L HN -0.206 nan 8.230 nan 0.000 0.416 114 V N 1.622 121.492 119.914 -0.073 0.000 2.588 114 V HA 0.665 4.785 4.120 0.000 0.000 0.304 114 V C -0.631 175.421 176.094 -0.071 0.000 1.042 114 V CA -0.573 61.679 62.300 -0.081 0.000 0.877 114 V CB 2.041 33.788 31.823 -0.126 0.000 0.996 114 V HN 0.629 nan 8.190 nan 0.000 0.425 115 V N 5.844 125.722 119.914 -0.060 0.000 2.304 115 V HA 0.480 4.600 4.120 0.000 0.000 0.278 115 V C 0.196 176.287 176.094 -0.004 0.000 1.018 115 V CA -0.750 61.517 62.300 -0.056 0.000 0.814 115 V CB 1.182 32.941 31.823 -0.108 0.000 1.021 115 V HN 0.975 nan 8.190 nan 0.000 0.440 116 R N 4.920 125.439 120.500 0.031 0.000 2.573 116 R HA 0.973 5.313 4.340 0.000 0.000 0.272 116 R C -0.566 175.784 176.300 0.082 0.000 1.009 116 R CA -0.789 55.386 56.100 0.125 0.000 1.059 116 R CB 1.628 32.022 30.300 0.157 0.000 1.112 116 R HN 0.690 nan 8.270 nan 0.000 0.517 117 M N -1.846 117.811 119.600 0.097 0.000 2.523 117 M HA 0.426 4.906 4.480 0.000 0.000 0.287 117 M C -3.117 173.194 176.300 0.017 0.000 1.160 117 M CA -2.390 52.942 55.300 0.053 0.000 0.902 117 M CB 2.489 35.122 32.600 0.054 0.000 1.752 117 M HN 0.270 nan 8.290 nan 0.000 0.504 118 P HA 0.512 nan 4.420 nan 0.000 0.281 118 P C -1.046 176.244 177.300 -0.017 0.000 1.249 118 P CA -0.161 62.866 63.100 -0.122 0.000 0.810 118 P CB 1.455 33.032 31.700 -0.204 0.000 1.008 119 S N 0.193 115.844 115.700 -0.082 0.000 2.671 119 S HA 0.845 5.315 4.470 0.000 0.000 0.277 119 S C -0.162 174.383 174.600 -0.092 0.000 1.165 119 S CA -0.203 57.979 58.200 -0.030 0.000 0.822 119 S CB 1.021 64.214 63.200 -0.013 0.000 1.150 119 S HN 0.873 nan 8.310 nan 0.000 0.479 120 G N -0.544 108.188 108.800 -0.114 0.000 2.860 120 G HA2 0.358 4.318 3.960 0.000 0.000 0.553 120 G HA3 0.358 4.318 3.960 0.000 0.000 0.553 120 G C 0.248 174.972 174.900 -0.293 0.000 1.439 120 G CA 0.032 45.028 45.100 -0.173 0.000 0.879 120 G HN 1.712 nan 8.290 nan 0.000 0.545 121 G N -1.696 106.871 108.800 -0.387 0.000 3.434 121 G HA2 0.692 4.652 3.960 0.000 0.000 0.197 121 G HA3 0.692 4.652 3.960 0.000 0.000 0.197 121 G C 1.691 176.414 174.900 -0.294 0.000 1.559 121 G CA 1.275 46.035 45.100 -0.567 0.000 0.852 121 G HN 2.682 nan 8.290 nan 0.000 0.682 122 G N -1.924 106.714 108.800 -0.271 0.000 2.155 122 G HA2 0.119 4.079 3.960 0.000 0.000 0.257 122 G HA3 0.119 4.079 3.960 0.000 0.000 0.257 122 G C 0.034 174.904 174.900 -0.049 0.000 0.983 122 G CA 1.002 46.039 45.100 -0.105 0.000 0.676 122 G HN 1.774 nan 8.290 nan 0.000 0.528 123 V N -0.932 118.968 119.914 -0.023 0.000 2.882 123 V HA 0.709 4.829 4.120 0.000 0.000 0.295 123 V C -0.321 175.947 176.094 0.291 0.000 1.273 123 V CA -0.387 61.985 62.300 0.119 0.000 0.949 123 V CB 1.816 33.717 31.823 0.131 0.000 1.071 123 V HN 0.512 nan 8.190 nan 0.000 0.432 124 R N 4.365 125.014 120.500 0.248 0.000 3.256 124 R HA 0.499 4.840 4.340 0.000 0.000 0.263 124 R C 0.839 177.261 176.300 0.205 0.000 1.388 124 R CA 0.533 56.796 56.100 0.271 0.000 1.580 124 R CB 0.545 30.957 30.300 0.187 0.000 1.255 124 R HN 0.930 nan 8.270 nan 0.000 0.640 125 G N 0.211 109.159 108.800 0.247 0.000 3.284 125 G HA2 0.249 4.209 3.960 0.000 0.000 0.236 125 G HA3 0.249 4.209 3.960 0.000 0.000 0.236 125 G C 0.862 175.813 174.900 0.086 0.000 1.158 125 G CA 0.228 45.453 45.100 0.208 0.000 0.774 125 G HN 0.742 nan 8.290 nan 0.000 0.545 126 G N -0.461 108.377 108.800 0.062 0.000 2.175 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 126 G C 0.197 175.006 174.900 -0.152 0.000 0.982 126 G CA -0.001 45.056 45.100 -0.071 0.000 0.641 126 G HN 0.580 nan 8.290 nan 0.000 0.527 127 H N -0.466 118.693 119.070 0.149 0.000 2.525 127 H HA 0.468 5.024 4.556 0.000 0.000 0.340 127 H C 0.531 175.886 175.328 0.044 0.000 1.168 127 H CA -0.510 55.653 56.048 0.191 0.000 1.247 127 H CB 1.167 31.215 29.762 0.477 0.000 1.568 127 H HN 0.349 nan 8.280 nan 0.000 0.536 128 H N 0.855 119.860 119.070 -0.109 0.000 3.001 128 H HA -0.024 4.532 4.556 0.000 0.000 0.334 128 H C -0.380 174.791 175.328 -0.262 0.000 1.034 128 H CA 0.545 56.345 56.048 -0.413 0.000 1.420 128 H CB -0.047 29.189 29.762 -0.876 0.000 1.405 128 H HN 0.489 nan 8.280 nan 0.000 0.593 129 H N 3.405 122.035 119.070 -0.734 0.000 2.668 129 H HA 0.167 4.723 4.556 0.000 0.000 0.303 129 H C -0.169 174.504 175.328 -1.091 0.000 1.074 129 H CA -0.541 55.071 56.048 -0.727 0.000 1.406 129 H CB 0.855 30.248 29.762 -0.615 0.000 1.442 129 H HN 0.455 nan 8.280 nan 0.000 0.482 130 S N 3.557 118.907 115.700 -0.583 0.000 2.422 130 S HA 0.035 4.505 4.470 0.000 0.000 0.298 130 S C -0.204 174.208 174.600 -0.313 0.000 1.118 130 S CA -0.832 57.134 58.200 -0.389 0.000 1.083 130 S CB 0.663 63.831 63.200 -0.054 0.000 0.971 130 S HN 0.650 nan 8.310 nan 0.000 0.478 131 Q N 3.909 123.599 119.800 -0.184 0.000 2.286 131 Q HA 0.189 4.529 4.340 0.000 0.000 0.267 131 Q C -0.480 175.554 176.000 0.057 0.000 1.028 131 Q CA -0.066 55.745 55.803 0.013 0.000 0.901 131 Q CB 0.434 29.251 28.738 0.132 0.000 1.183 131 Q HN 0.639 nan 8.270 nan 0.000 0.392 132 S N 6.922 122.667 115.700 0.075 0.000 2.555 132 S HA 0.062 4.532 4.470 0.000 0.000 0.293 132 S C -1.794 172.853 174.600 0.077 0.000 1.248 132 S CA -0.725 57.520 58.200 0.075 0.000 1.096 132 S CB 0.565 63.819 63.200 0.090 0.000 0.881 132 S HN 0.631 nan 8.310 nan 0.000 0.498 133 P HA 0.106 nan 4.420 nan 0.000 0.263 133 P C 1.025 178.063 177.300 -0.436 0.000 1.448 133 P CA -0.133 62.942 63.100 -0.042 0.000 0.983 133 P CB 0.310 32.013 31.700 0.004 0.000 1.481 134 E N 0.938 120.999 120.200 -0.232 0.000 2.130 134 E HA -0.229 4.121 4.350 0.000 0.000 0.196 134 E C 1.679 178.163 176.600 -0.193 0.000 0.998 134 E CA 1.712 58.001 56.400 -0.186 0.000 0.806 134 E CB -1.288 28.397 29.700 -0.026 0.000 0.738 134 E HN 0.194 nan 8.360 nan 0.000 0.459 135 A N 2.304 125.039 122.820 -0.142 0.000 1.917 135 A HA -0.237 4.083 4.320 0.000 0.000 0.219 135 A C 2.109 179.652 177.584 -0.068 0.000 1.182 135 A CA 1.754 53.744 52.037 -0.079 0.000 0.633 135 A CB -1.000 17.916 19.000 -0.141 0.000 0.819 135 A HN 0.354 nan 8.150 nan 0.000 0.448 136 H N -1.316 117.701 119.070 -0.088 0.000 2.387 136 H HA -0.150 4.406 4.556 0.000 0.000 0.299 136 H C 1.897 177.380 175.328 0.258 0.000 1.099 136 H CA 1.898 58.009 56.048 0.106 0.000 1.315 136 H CB -0.383 29.458 29.762 0.132 0.000 1.380 136 H HN 0.604 nan 8.280 nan 0.000 0.513 137 F N -0.105 120.051 119.950 0.342 0.000 2.149 137 F HA -0.067 4.460 4.527 0.000 0.000 0.294 137 F C 2.724 178.600 175.800 0.127 0.000 1.095 137 F CA 0.193 58.304 58.000 0.185 0.000 1.276 137 F CB -1.273 37.790 39.000 0.105 0.000 1.023 137 F HN -0.125 nan 8.300 nan 0.000 0.480 138 V N -0.046 120.030 119.914 0.271 0.000 2.392 138 V HA -0.316 3.804 4.120 0.000 0.000 0.249 138 V C 2.375 178.612 176.094 0.238 0.000 1.059 138 V CA 2.326 64.745 62.300 0.198 0.000 1.051 138 V CB -0.940 30.976 31.823 0.154 0.000 0.658 138 V HN 0.390 nan 8.190 nan 0.000 0.455 139 H N 0.414 119.577 119.070 0.156 0.000 2.491 139 H HA -0.035 4.521 4.556 0.000 0.000 0.290 139 H C 0.864 176.272 175.328 0.133 0.000 1.050 139 H CA 1.135 57.267 56.048 0.140 0.000 1.309 139 H CB -0.216 29.628 29.762 0.137 0.000 1.392 139 H HN 0.402 nan 8.280 nan 0.000 0.554 140 T N 1.997 116.621 114.554 0.118 0.000 2.747 140 T HA 0.526 4.876 4.350 0.000 0.000 0.301 140 T C -0.069 174.625 174.700 -0.010 0.000 0.952 140 T CA -0.015 62.099 62.100 0.023 0.000 0.983 140 T CB 0.670 69.591 68.868 0.088 0.000 0.930 140 T HN 0.493 nan 8.240 nan 0.000 0.494 141 A N 2.565 125.338 122.820 -0.079 0.000 2.520 141 A HA 0.538 4.858 4.320 0.000 0.000 0.245 141 A C 1.534 179.068 177.584 -0.082 0.000 1.072 141 A CA 0.382 52.365 52.037 -0.090 0.000 0.761 141 A CB -0.539 18.363 19.000 -0.163 0.000 1.004 141 A HN 1.439 nan 8.150 nan 0.000 0.499 142 G N 0.967 109.733 108.800 -0.057 0.000 2.211 142 G HA2 -0.139 3.821 3.960 0.000 0.000 0.201 142 G HA3 -0.139 3.821 3.960 0.000 0.000 0.201 142 G C -0.112 174.774 174.900 -0.022 0.000 0.997 142 G CA 0.044 45.119 45.100 -0.041 0.000 0.652 142 G HN 0.846 nan 8.290 nan 0.000 0.500 143 L N 0.994 122.211 121.223 -0.011 0.000 2.322 143 L HA 0.578 4.918 4.340 0.000 0.000 0.281 143 L C 0.298 177.169 176.870 0.002 0.000 1.014 143 L CA -0.909 53.922 54.840 -0.014 0.000 0.815 143 L CB 1.828 43.878 42.059 -0.013 0.000 1.247 143 L HN -0.055 nan 8.230 nan 0.000 0.421 144 K N 2.236 122.629 120.400 -0.010 0.000 2.143 144 K HA 0.618 4.938 4.320 0.000 0.000 0.272 144 K C -1.071 175.522 176.600 -0.011 0.000 1.001 144 K CA -0.586 55.700 56.287 -0.001 0.000 0.915 144 K CB 2.155 34.656 32.500 0.002 0.000 1.047 144 K HN 0.265 nan 8.250 nan 0.000 0.458 145 V N 3.216 123.118 119.914 -0.021 0.000 2.531 145 V HA 0.380 4.500 4.120 0.000 0.000 0.301 145 V C -0.567 175.463 176.094 -0.107 0.000 1.034 145 V CA -0.943 61.327 62.300 -0.050 0.000 0.865 145 V CB 1.768 33.567 31.823 -0.040 0.000 0.995 145 V HN 0.436 nan 8.190 nan 0.000 0.424 146 V N 3.097 122.944 119.914 -0.110 0.000 2.735 146 V HA 0.911 5.032 4.120 0.000 0.000 0.310 146 V C -0.057 175.836 176.094 -0.335 0.000 1.061 146 V CA -0.506 61.685 62.300 -0.182 0.000 0.913 146 V CB 2.099 33.882 31.823 -0.066 0.000 1.005 146 V HN 1.037 nan 8.190 nan 0.000 0.428 147 A N 3.960 126.588 122.820 -0.320 0.000 2.357 147 A HA 0.832 5.152 4.320 0.000 0.000 0.295 147 A C -0.644 176.808 177.584 -0.221 0.000 1.121 147 A CA -0.530 51.338 52.037 -0.282 0.000 0.742 147 A CB 1.489 20.426 19.000 -0.105 0.000 1.181 147 A HN 1.285 nan 8.150 nan 0.000 0.454 148 V N 1.001 120.725 119.914 -0.316 0.000 2.973 148 V HA 0.891 5.011 4.120 0.000 0.000 0.314 148 V C 0.596 176.634 176.094 -0.093 0.000 1.066 148 V CA 0.226 62.425 62.300 -0.170 0.000 1.021 148 V CB 1.588 33.310 31.823 -0.167 0.000 1.076 148 V HN 1.361 nan 8.190 nan 0.000 0.462 149 S N -0.715 114.970 115.700 -0.025 0.000 2.820 149 S HA 0.294 4.764 4.470 0.000 0.000 0.265 149 S C 0.437 175.048 174.600 0.018 0.000 1.043 149 S CA 0.367 58.557 58.200 -0.016 0.000 1.245 149 S CB -0.194 63.005 63.200 -0.001 0.000 1.187 149 S HN 1.655 nan 8.310 nan 0.000 0.673 150 T N -1.355 113.231 114.554 0.054 0.000 2.903 150 T HA 0.640 4.990 4.350 0.000 0.000 0.299 150 T C -2.861 171.916 174.700 0.128 0.000 1.093 150 T CA -1.637 60.520 62.100 0.095 0.000 1.002 150 T CB 1.797 70.745 68.868 0.132 0.000 1.127 150 T HN -0.262 nan 8.240 nan 0.000 0.488 151 P HA -0.073 nan 4.420 nan 0.000 0.216 151 P C 0.991 178.416 177.300 0.209 0.000 1.150 151 P CA 0.721 63.917 63.100 0.160 0.000 0.837 151 P CB -0.130 31.660 31.700 0.150 0.000 0.786 152 Y N 0.976 121.349 120.300 0.122 0.000 2.145 152 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 152 Y C 1.855 177.887 175.900 0.220 0.000 1.145 152 Y CA 1.749 59.953 58.100 0.173 0.000 1.148 152 Y CB -0.827 37.694 38.460 0.102 0.000 0.981 152 Y HN -0.083 nan 8.280 nan 0.000 0.507 153 D N -0.084 120.414 120.400 0.163 0.000 2.144 153 D HA -0.135 4.505 4.640 0.000 0.000 0.200 153 D C 2.302 178.651 176.300 0.080 0.000 0.978 153 D CA 1.246 55.295 54.000 0.083 0.000 0.833 153 D CB -0.521 40.352 40.800 0.123 0.000 0.961 153 D HN 0.467 nan 8.370 nan 0.000 0.470 154 A N 1.614 124.505 122.820 0.120 0.000 1.873 154 A HA -0.273 4.047 4.320 0.000 0.000 0.218 154 A C 2.127 179.785 177.584 0.123 0.000 1.193 154 A CA 2.229 54.382 52.037 0.193 0.000 0.629 154 A CB -0.586 18.518 19.000 0.173 0.000 0.826 154 A HN 0.213 nan 8.150 nan 0.000 0.447 155 K N -0.912 119.496 120.400 0.013 0.000 2.001 155 K HA -0.070 4.250 4.320 0.000 0.000 0.208 155 K C 2.108 178.525 176.600 -0.306 0.000 1.048 155 K CA 1.514 57.723 56.287 -0.130 0.000 0.932 155 K CB -0.684 31.745 32.500 -0.118 0.000 0.715 155 K HN 0.345 nan 8.250 nan 0.000 0.437 156 G N 1.506 110.082 108.800 -0.374 0.000 2.446 156 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 156 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 156 G C 1.522 176.310 174.900 -0.187 0.000 1.168 156 G CA 1.044 45.890 45.100 -0.423 0.000 0.771 156 G HN 0.254 nan 8.290 nan 0.000 0.551 157 L N -0.474 120.729 121.223 -0.033 0.000 2.109 157 L HA 0.078 4.419 4.340 0.000 0.000 0.207 157 L C 2.651 179.530 176.870 0.015 0.000 1.086 157 L CA 0.221 55.109 54.840 0.080 0.000 0.760 157 L CB -0.373 41.826 42.059 0.234 0.000 0.910 157 L HN 0.212 nan 8.230 nan 0.000 0.437 158 L N 0.249 121.388 121.223 -0.140 0.000 2.046 158 L HA -0.203 4.137 4.340 0.000 0.000 0.208 158 L C 2.438 179.094 176.870 -0.356 0.000 1.077 158 L CA 1.839 56.324 54.840 -0.592 0.000 0.747 158 L CB -0.489 41.180 42.059 -0.650 0.000 0.896 158 L HN 0.085 nan 8.230 nan 0.000 0.432 159 K N -0.610 119.633 120.400 -0.263 0.000 2.097 159 K HA -0.079 4.241 4.320 0.000 0.000 0.206 159 K C 2.095 178.592 176.600 -0.171 0.000 1.049 159 K CA 1.248 57.401 56.287 -0.224 0.000 0.933 159 K CB -0.378 31.968 32.500 -0.255 0.000 0.717 159 K HN 0.477 nan 8.250 nan 0.000 0.442 160 A N 1.541 124.276 122.820 -0.141 0.000 1.902 160 A HA -0.109 4.212 4.320 0.000 0.000 0.217 160 A C 2.383 179.921 177.584 -0.077 0.000 1.181 160 A CA 1.794 53.781 52.037 -0.084 0.000 0.623 160 A CB -0.707 18.269 19.000 -0.041 0.000 0.818 160 A HN 0.322 nan 8.150 nan 0.000 0.443 161 A N 0.083 122.846 122.820 -0.095 0.000 1.902 161 A HA -0.100 4.220 4.320 0.000 0.000 0.217 161 A C 2.063 179.580 177.584 -0.113 0.000 1.181 161 A CA 1.546 53.529 52.037 -0.090 0.000 0.623 161 A CB -0.655 18.271 19.000 -0.124 0.000 0.818 161 A HN 0.501 nan 8.150 nan 0.000 0.443 162 I N -1.137 119.340 120.570 -0.155 0.000 2.567 162 I HA -0.228 3.942 4.170 0.000 0.000 0.257 162 I C 2.548 178.605 176.117 -0.100 0.000 1.184 162 I CA 1.139 62.357 61.300 -0.137 0.000 1.451 162 I CB -0.248 37.654 38.000 -0.162 0.000 1.089 162 I HN 0.301 nan 8.210 nan 0.000 0.441 163 R N -0.217 120.230 120.500 -0.089 0.000 2.223 163 R HA 0.041 4.381 4.340 0.000 0.000 0.198 163 R C 0.639 176.908 176.300 -0.051 0.000 0.984 163 R CA -0.009 56.050 56.100 -0.067 0.000 1.018 163 R CB 0.025 30.287 30.300 -0.063 0.000 0.945 163 R HN 0.196 nan 8.270 nan 0.000 0.479 164 D N 1.263 121.634 120.400 -0.049 0.000 2.389 164 D HA -0.044 4.596 4.640 0.000 0.000 0.247 164 D C 0.616 176.897 176.300 -0.032 0.000 1.128 164 D CA 0.323 54.303 54.000 -0.034 0.000 0.884 164 D CB 1.150 41.934 40.800 -0.027 0.000 1.194 164 D HN 0.002 nan 8.370 nan 0.000 0.441 165 E N 1.862 122.048 120.200 -0.023 0.000 2.299 165 E HA -0.021 4.329 4.350 0.000 0.000 0.193 165 E C -0.065 176.528 176.600 -0.013 0.000 0.998 165 E CA 0.510 56.899 56.400 -0.019 0.000 0.851 165 E CB 0.207 29.899 29.700 -0.014 0.000 0.795 165 E HN 0.537 nan 8.360 nan 0.000 0.492 166 D N 2.051 122.444 120.400 -0.012 0.000 2.304 166 D HA 0.176 4.816 4.640 0.000 0.000 0.247 166 D C -2.347 173.942 176.300 -0.017 0.000 1.089 166 D CA -1.680 52.315 54.000 -0.009 0.000 0.910 166 D CB 0.802 41.599 40.800 -0.006 0.000 1.199 166 D HN -0.136 nan 8.370 nan 0.000 0.426 167 P HA 0.013 nan 4.420 nan 0.000 0.264 167 P C -0.637 176.640 177.300 -0.039 0.000 1.193 167 P CA 0.022 63.100 63.100 -0.036 0.000 0.763 167 P CB 0.631 32.307 31.700 -0.041 0.000 0.810 168 V N 4.952 124.841 119.914 -0.043 0.000 2.531 168 V HA 0.226 4.346 4.120 0.000 0.000 0.301 168 V C -0.019 176.053 176.094 -0.037 0.000 1.034 168 V CA -0.730 61.556 62.300 -0.024 0.000 0.865 168 V CB 2.335 34.164 31.823 0.010 0.000 0.995 168 V HN 0.181 nan 8.190 nan 0.000 0.424 169 V N 5.434 125.306 119.914 -0.070 0.000 2.364 169 V HA 0.380 4.500 4.120 0.000 0.000 0.272 169 V C -0.540 175.562 176.094 0.013 0.000 1.036 169 V CA -0.269 61.947 62.300 -0.139 0.000 0.880 169 V CB 1.119 32.701 31.823 -0.401 0.000 0.991 169 V HN 0.703 nan 8.190 nan 0.000 0.460 170 F N 6.551 126.432 119.950 -0.114 0.000 2.332 170 F HA 0.622 5.149 4.527 0.000 0.000 0.368 170 F C -0.331 175.441 175.800 -0.047 0.000 1.110 170 F CA -0.636 57.322 58.000 -0.071 0.000 1.087 170 F CB 0.986 39.948 39.000 -0.063 0.000 1.235 170 F HN 0.299 nan 8.300 nan 0.000 0.470 171 L N 5.585 126.634 121.223 -0.290 0.000 2.276 171 L HA 0.385 4.725 4.340 0.000 0.000 0.286 171 L C -0.500 176.167 176.870 -0.337 0.000 1.061 171 L CA -0.113 54.607 54.840 -0.199 0.000 0.807 171 L CB 1.286 43.291 42.059 -0.091 0.000 1.177 171 L HN 0.502 nan 8.230 nan 0.000 0.429 172 E N 4.720 124.786 120.200 -0.224 0.000 2.141 172 E HA 0.292 4.643 4.350 0.000 0.000 0.259 172 E C -2.417 173.910 176.600 -0.455 0.000 0.883 172 E CA -1.938 54.274 56.400 -0.314 0.000 0.744 172 E CB 1.254 30.845 29.700 -0.181 0.000 1.150 172 E HN 0.286 nan 8.360 nan 0.000 0.420 173 P HA -0.095 nan 4.420 nan 0.000 0.264 173 P C 0.344 177.298 177.300 -0.577 0.000 1.229 173 P CA 0.160 63.045 63.100 -0.359 0.000 0.780 173 P CB 0.455 32.017 31.700 -0.229 0.000 0.808 174 K N 6.362 126.427 120.400 -0.558 0.000 2.113 174 K HA -0.240 4.080 4.320 0.000 0.000 0.208 174 K C 1.592 178.026 176.600 -0.277 0.000 1.047 174 K CA 1.409 57.324 56.287 -0.619 0.000 0.928 174 K CB -0.322 31.990 32.500 -0.313 0.000 0.716 174 K HN 0.284 nan 8.250 nan 0.000 0.446 175 R N 1.185 121.590 120.500 -0.159 0.000 2.193 175 R HA -0.054 4.287 4.340 0.000 0.000 0.229 175 R C 1.578 177.848 176.300 -0.050 0.000 1.110 175 R CA 1.287 57.357 56.100 -0.051 0.000 0.988 175 R CB -0.476 29.795 30.300 -0.048 0.000 0.871 175 R HN 0.294 nan 8.270 nan 0.000 0.458 176 L N -0.234 120.907 121.223 -0.136 0.000 2.607 176 L HA 0.165 4.505 4.340 0.000 0.000 0.228 176 L C 1.126 177.983 176.870 -0.021 0.000 1.123 176 L CA -0.262 54.529 54.840 -0.081 0.000 0.890 176 L CB -0.170 41.824 42.059 -0.109 0.000 1.103 176 L HN -0.004 nan 8.230 nan 0.000 0.468 177 Y N 1.255 121.525 120.300 -0.051 0.000 2.207 177 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 177 Y C 2.046 177.957 175.900 0.018 0.000 1.156 177 Y CA 1.271 59.348 58.100 -0.039 0.000 1.182 177 Y CB -0.035 38.371 38.460 -0.090 0.000 0.979 177 Y HN 0.124 nan 8.280 nan 0.000 0.521 178 R N -1.578 119.041 120.500 0.199 0.000 2.549 178 R HA 0.113 4.453 4.340 0.000 0.000 0.399 178 R C 1.688 178.048 176.300 0.101 0.000 0.964 178 R CA 0.713 56.897 56.100 0.140 0.000 1.173 178 R CB 0.168 30.552 30.300 0.139 0.000 1.535 178 R HN 0.169 nan 8.270 nan 0.000 0.551 179 S N -0.323 115.428 115.700 0.085 0.000 2.469 179 S HA -0.019 4.451 4.470 0.000 0.000 0.238 179 S C 0.811 175.441 174.600 0.051 0.000 0.998 179 S CA 0.473 58.709 58.200 0.059 0.000 0.957 179 S CB 0.221 63.443 63.200 0.037 0.000 0.764 179 S HN 0.095 nan 8.310 nan 0.000 0.514 180 V N 0.168 120.117 119.914 0.057 0.000 3.036 180 V HA 0.342 4.463 4.120 0.000 0.000 0.280 180 V C -1.787 174.342 176.094 0.059 0.000 1.497 180 V CA -1.044 61.286 62.300 0.050 0.000 0.982 180 V CB 2.056 33.902 31.823 0.039 0.000 1.171 180 V HN 0.355 nan 8.190 nan 0.000 0.444 181 K N 3.788 124.220 120.400 0.054 0.000 2.087 181 K HA 0.729 5.049 4.320 0.000 0.000 0.255 181 K C -0.603 176.031 176.600 0.056 0.000 0.988 181 K CA -0.586 55.736 56.287 0.059 0.000 0.915 181 K CB 1.769 34.300 32.500 0.052 0.000 1.043 181 K HN 0.746 nan 8.250 nan 0.000 0.457 182 E N 1.029 121.270 120.200 0.068 0.000 2.412 182 E HA 0.057 4.407 4.350 0.000 0.000 0.279 182 E C -1.641 175.001 176.600 0.070 0.000 0.984 182 E CA -0.667 55.770 56.400 0.062 0.000 0.788 182 E CB 1.926 31.676 29.700 0.083 0.000 1.277 182 E HN 0.456 nan 8.360 nan 0.000 0.455 183 E N 1.517 121.740 120.200 0.039 0.000 2.265 183 E HA 0.221 4.571 4.350 0.000 0.000 0.272 183 E C -1.532 175.129 176.600 0.103 0.000 1.067 183 E CA -0.004 56.420 56.400 0.040 0.000 0.900 183 E CB 0.799 30.491 29.700 -0.015 0.000 1.017 183 E HN 0.174 nan 8.360 nan 0.000 0.431 184 V N 8.282 128.285 119.914 0.150 0.000 2.380 184 V HA 0.331 4.451 4.120 0.000 0.000 0.286 184 V C -2.174 174.045 176.094 0.209 0.000 1.015 184 V CA -2.064 60.391 62.300 0.257 0.000 0.834 184 V CB 1.587 33.561 31.823 0.251 0.000 1.009 184 V HN 0.767 nan 8.190 nan 0.000 0.428 185 P HA 0.025 nan 4.420 nan 0.000 0.265 185 P C 0.524 177.957 177.300 0.221 0.000 1.187 185 P CA 0.281 63.469 63.100 0.147 0.000 0.766 185 P CB 0.898 32.621 31.700 0.039 0.000 0.820 186 E N 2.376 122.663 120.200 0.146 0.000 2.385 186 E HA -0.072 4.278 4.350 0.000 0.000 0.194 186 E C 0.074 176.751 176.600 0.128 0.000 1.013 186 E CA 0.372 56.847 56.400 0.126 0.000 0.866 186 E CB -0.234 29.515 29.700 0.082 0.000 0.832 186 E HN 0.552 nan 8.360 nan 0.000 0.500 187 E N 0.176 120.463 120.200 0.144 0.000 2.404 187 E HA 0.076 4.426 4.350 0.000 0.000 0.261 187 E C -0.443 176.273 176.600 0.194 0.000 1.074 187 E CA -0.321 56.160 56.400 0.135 0.000 0.917 187 E CB 0.444 30.212 29.700 0.113 0.000 0.965 187 E HN -0.065 nan 8.360 nan 0.000 0.433 188 D N 1.061 121.535 120.400 0.123 0.000 2.417 188 D HA 0.145 4.785 4.640 0.000 0.000 0.250 188 D C -1.351 175.049 176.300 0.167 0.000 1.166 188 D CA 0.325 54.374 54.000 0.082 0.000 0.881 188 D CB 0.201 41.019 40.800 0.030 0.000 1.164 188 D HN 0.461 nan 8.370 nan 0.000 0.467 189 Y N -0.089 120.202 120.300 -0.014 0.000 2.604 189 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 189 Y C -1.268 174.602 175.900 -0.051 0.000 1.158 189 Y CA -1.053 57.037 58.100 -0.017 0.000 1.056 189 Y CB 0.742 39.205 38.460 0.004 0.000 1.330 189 Y HN 0.304 nan 8.280 nan 0.000 0.457 190 T N 0.938 115.501 114.554 0.014 0.000 2.901 190 T HA 0.810 5.160 4.350 0.000 0.000 0.293 190 T C -1.372 173.368 174.700 0.066 0.000 1.084 190 T CA -0.957 61.084 62.100 -0.098 0.000 1.008 190 T CB 1.882 70.707 68.868 -0.073 0.000 1.170 190 T HN 0.862 nan 8.240 nan 0.000 0.509 191 L N 1.506 122.739 121.223 0.015 0.000 2.333 191 L HA 0.639 4.979 4.340 0.000 0.000 0.269 191 L C -2.249 174.649 176.870 0.046 0.000 1.010 191 L CA -2.630 52.251 54.840 0.067 0.000 0.818 191 L CB 2.536 44.633 42.059 0.063 0.000 1.306 191 L HN 0.568 nan 8.230 nan 0.000 0.430 192 P HA 0.261 nan 4.420 nan 0.000 0.287 192 P C -0.615 176.713 177.300 0.047 0.000 1.281 192 P CA -0.214 62.913 63.100 0.045 0.000 0.781 192 P CB 0.980 32.709 31.700 0.048 0.000 0.903 193 I N 2.545 123.137 120.570 0.037 0.000 2.556 193 I HA 0.213 4.383 4.170 0.000 0.000 0.284 193 I C 1.569 177.709 176.117 0.038 0.000 1.114 193 I CA 1.024 62.348 61.300 0.040 0.000 1.418 193 I CB 0.064 38.083 38.000 0.032 0.000 1.394 193 I HN 0.765 nan 8.210 nan 0.000 0.552 194 G N 4.469 113.298 108.800 0.048 0.000 2.184 194 G HA2 -0.203 3.757 3.960 0.000 0.000 0.206 194 G HA3 -0.203 3.757 3.960 0.000 0.000 0.206 194 G C -0.030 174.912 174.900 0.070 0.000 0.995 194 G CA -0.542 44.591 45.100 0.054 0.000 0.651 194 G HN 0.476 nan 8.290 nan 0.000 0.511 195 K N 1.056 121.499 120.400 0.072 0.000 2.274 195 K HA 0.823 5.143 4.320 0.000 0.000 0.262 195 K C 0.558 177.214 176.600 0.093 0.000 0.961 195 K CA 0.422 56.757 56.287 0.080 0.000 0.833 195 K CB 1.538 34.079 32.500 0.068 0.000 1.102 195 K HN 0.614 nan 8.250 nan 0.000 0.436 196 A N 1.806 124.690 122.820 0.107 0.000 2.296 196 A HA 0.727 5.047 4.320 0.000 0.000 0.264 196 A C -0.601 177.039 177.584 0.093 0.000 1.097 196 A CA -0.144 51.960 52.037 0.111 0.000 0.811 196 A CB 0.418 19.494 19.000 0.127 0.000 1.072 196 A HN 0.691 nan 8.150 nan 0.000 0.495 197 A N 0.487 123.362 122.820 0.091 0.000 2.343 197 A HA 0.576 4.897 4.320 0.000 0.000 0.316 197 A C -0.663 176.961 177.584 0.067 0.000 1.104 197 A CA -0.492 51.595 52.037 0.083 0.000 0.768 197 A CB 0.836 19.893 19.000 0.096 0.000 1.213 197 A HN 0.874 nan 8.150 nan 0.000 0.456 198 L N 4.045 125.300 121.223 0.054 0.000 2.295 198 L HA 0.276 4.616 4.340 0.000 0.000 0.288 198 L C 0.828 177.716 176.870 0.031 0.000 1.079 198 L CA 0.005 54.868 54.840 0.039 0.000 0.830 198 L CB 0.474 42.552 42.059 0.031 0.000 1.200 198 L HN 0.830 nan 8.230 nan 0.000 0.438 199 R N 3.479 123.996 120.500 0.028 0.000 2.093 199 R HA 0.120 4.461 4.340 0.000 0.000 0.224 199 R C 0.546 176.851 176.300 0.009 0.000 1.101 199 R CA 0.525 56.637 56.100 0.020 0.000 0.979 199 R CB 0.176 30.488 30.300 0.020 0.000 0.877 199 R HN 0.522 nan 8.270 nan 0.000 0.441 200 R N 0.916 121.421 120.500 0.008 0.000 2.535 200 R HA 0.172 4.512 4.340 0.000 0.000 0.274 200 R C -1.335 174.966 176.300 0.003 0.000 1.090 200 R CA -0.276 55.825 56.100 0.002 0.000 0.930 200 R CB 1.752 32.051 30.300 -0.001 0.000 1.223 200 R HN -0.024 nan 8.270 nan 0.000 0.441 201 E N 1.199 121.400 120.200 0.001 0.000 2.301 201 E HA 0.491 4.841 4.350 0.000 0.000 0.275 201 E C -0.269 176.330 176.600 -0.001 0.000 1.030 201 E CA -0.317 56.084 56.400 0.001 0.000 0.852 201 E CB 1.801 31.502 29.700 0.001 0.000 1.060 201 E HN 0.731 nan 8.360 nan 0.000 0.401 202 G N 0.854 109.653 108.800 -0.002 0.000 2.684 202 G HA2 0.326 4.287 3.960 0.000 0.000 0.290 202 G HA3 0.326 4.287 3.960 0.000 0.000 0.290 202 G C -0.384 174.514 174.900 -0.004 0.000 1.425 202 G CA -0.666 44.432 45.100 -0.004 0.000 0.822 202 G HN 0.520 nan 8.290 nan 0.000 0.482 203 K N -1.497 118.901 120.400 -0.004 0.000 2.521 203 K HA 0.286 4.606 4.320 0.000 0.000 0.213 203 K C -0.242 176.355 176.600 -0.004 0.000 1.223 203 K CA -0.132 56.153 56.287 -0.004 0.000 1.013 203 K CB 1.096 33.594 32.500 -0.002 0.000 1.017 203 K HN 0.248 nan 8.250 nan 0.000 0.591 204 D N 0.923 121.320 120.400 -0.005 0.000 2.380 204 D HA 0.160 4.801 4.640 0.000 0.000 0.212 204 D C 0.210 176.505 176.300 -0.008 0.000 1.021 204 D CA 0.312 54.309 54.000 -0.005 0.000 0.884 204 D CB 1.185 41.983 40.800 -0.003 0.000 1.001 204 D HN 0.113 nan 8.370 nan 0.000 0.506 205 L N 0.604 121.820 121.223 -0.012 0.000 2.482 205 L HA 0.272 4.612 4.340 0.000 0.000 0.263 205 L C -1.396 175.461 176.870 -0.021 0.000 0.957 205 L CA -0.206 54.623 54.840 -0.018 0.000 0.836 205 L CB 2.605 44.652 42.059 -0.019 0.000 1.324 205 L HN -0.272 nan 8.230 nan 0.000 0.406 206 T N 5.102 119.639 114.554 -0.027 0.000 2.771 206 T HA 0.512 4.863 4.350 0.000 0.000 0.281 206 T C -0.271 174.409 174.700 -0.034 0.000 0.982 206 T CA -0.248 61.836 62.100 -0.026 0.000 0.978 206 T CB 0.971 69.822 68.868 -0.029 0.000 0.930 206 T HN 0.326 nan 8.240 nan 0.000 0.447 207 L N 4.723 125.930 121.223 -0.028 0.000 2.301 207 L HA 0.511 4.851 4.340 0.000 0.000 0.278 207 L C -0.260 176.594 176.870 -0.026 0.000 1.022 207 L CA -0.593 54.226 54.840 -0.036 0.000 0.854 207 L CB 0.743 42.782 42.059 -0.034 0.000 1.226 207 L HN 0.522 nan 8.230 nan 0.000 0.429 208 I N 3.416 123.964 120.570 -0.035 0.000 2.371 208 I HA 0.362 4.532 4.170 0.000 0.000 0.290 208 I C 0.265 176.377 176.117 -0.009 0.000 1.028 208 I CA -0.187 61.106 61.300 -0.012 0.000 1.345 208 I CB 0.854 38.831 38.000 -0.039 0.000 1.407 208 I HN 0.731 nan 8.210 nan 0.000 0.501 209 C N 4.689 124.015 119.300 0.044 0.000 3.276 209 C HA 0.861 5.321 4.460 0.000 0.000 0.370 209 C C -1.266 173.816 174.990 0.152 0.000 1.624 209 C CA -0.906 58.111 59.018 -0.002 0.000 1.179 209 C CB 1.606 29.297 27.740 -0.082 0.000 1.909 209 C HN 0.874 nan 8.230 nan 0.000 0.434 210 Y N -1.875 118.423 120.300 -0.004 0.000 2.841 210 Y HA 0.621 5.171 4.550 0.000 0.000 0.373 210 Y C 0.400 176.276 175.900 -0.039 0.000 1.170 210 Y CA 0.220 58.312 58.100 -0.012 0.000 1.196 210 Y CB -0.191 38.269 38.460 0.001 0.000 1.433 210 Y HN 2.616 nan 8.280 nan 0.000 0.479 211 G N 1.261 110.146 108.800 0.142 0.000 2.652 211 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 211 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 211 G C 0.916 175.761 174.900 -0.092 0.000 1.295 211 G CA 1.724 46.838 45.100 0.023 0.000 0.999 211 G HN 1.539 nan 8.290 nan 0.000 0.548 212 T N 0.802 115.288 114.554 -0.115 0.000 2.653 212 T HA -0.235 4.115 4.350 0.000 0.000 0.267 212 T C 2.559 177.186 174.700 -0.121 0.000 1.037 212 T CA 4.154 66.182 62.100 -0.119 0.000 1.159 212 T CB -0.819 67.988 68.868 -0.102 0.000 0.859 212 T HN 1.706 nan 8.240 nan 0.000 0.449 213 V N -1.522 118.291 119.914 -0.167 0.000 3.380 213 V HA 0.062 4.182 4.120 0.000 0.000 0.268 213 V C 2.169 178.194 176.094 -0.114 0.000 1.168 213 V CA 0.810 63.022 62.300 -0.148 0.000 1.156 213 V CB -0.943 30.762 31.823 -0.197 0.000 0.785 213 V HN 0.138 nan 8.190 nan 0.000 0.487 214 M N 1.471 121.011 119.600 -0.100 0.000 2.147 214 M HA -0.125 4.355 4.480 0.000 0.000 0.253 214 M C 0.050 176.321 176.300 -0.047 0.000 1.075 214 M CA 2.489 57.752 55.300 -0.062 0.000 1.085 214 M CB -2.104 30.473 32.600 -0.039 0.000 1.305 214 M HN 0.315 nan 8.290 nan 0.000 0.409 215 P HA -0.157 nan 4.420 nan 0.000 0.213 215 P C 1.193 178.472 177.300 -0.035 0.000 1.170 215 P CA 1.517 64.598 63.100 -0.031 0.000 0.902 215 P CB -0.068 31.616 31.700 -0.028 0.000 0.789 216 E N -0.820 119.352 120.200 -0.046 0.000 2.110 216 E HA -0.113 4.237 4.350 0.000 0.000 0.193 216 E C 2.015 178.585 176.600 -0.049 0.000 0.988 216 E CA 0.819 57.191 56.400 -0.048 0.000 0.804 216 E CB -1.311 28.353 29.700 -0.060 0.000 0.745 216 E HN 0.013 nan 8.360 nan 0.000 0.458 217 V N 0.654 120.534 119.914 -0.058 0.000 2.343 217 V HA -0.234 3.886 4.120 0.000 0.000 0.247 217 V C 2.221 178.292 176.094 -0.037 0.000 1.051 217 V CA 1.444 63.712 62.300 -0.054 0.000 1.036 217 V CB -0.460 31.325 31.823 -0.063 0.000 0.654 217 V HN 0.244 nan 8.190 nan 0.000 0.451 218 L N -0.397 120.808 121.223 -0.030 0.000 2.046 218 L HA -0.214 4.126 4.340 0.000 0.000 0.208 218 L C 2.658 179.517 176.870 -0.018 0.000 1.077 218 L CA 1.694 56.522 54.840 -0.020 0.000 0.747 218 L CB -0.559 41.491 42.059 -0.014 0.000 0.896 218 L HN 0.349 nan 8.230 nan 0.000 0.432 219 Q N 0.274 120.062 119.800 -0.020 0.000 2.167 219 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 219 Q C 2.123 178.111 176.000 -0.019 0.000 0.970 219 Q CA 1.860 57.653 55.803 -0.017 0.000 0.855 219 Q CB -0.211 28.517 28.738 -0.017 0.000 0.911 219 Q HN 0.426 nan 8.270 nan 0.000 0.438 220 A N 0.199 123.004 122.820 -0.025 0.000 1.933 220 A HA -0.027 4.293 4.320 0.000 0.000 0.218 220 A C 2.279 179.850 177.584 -0.021 0.000 1.175 220 A CA 1.768 53.789 52.037 -0.026 0.000 0.628 220 A CB -1.090 17.889 19.000 -0.034 0.000 0.814 220 A HN 0.506 nan 8.150 nan 0.000 0.444 221 A N -0.110 122.698 122.820 -0.021 0.000 1.933 221 A HA 0.165 4.486 4.320 0.000 0.000 0.218 221 A C 2.493 180.069 177.584 -0.013 0.000 1.175 221 A CA 2.025 54.052 52.037 -0.017 0.000 0.628 221 A CB -0.969 18.022 19.000 -0.015 0.000 0.814 221 A HN 1.027 nan 8.150 nan 0.000 0.444 222 A N -0.263 122.550 122.820 -0.012 0.000 1.877 222 A HA -0.154 4.166 4.320 0.000 0.000 0.216 222 A C 1.946 179.525 177.584 -0.009 0.000 1.186 222 A CA 1.702 53.734 52.037 -0.010 0.000 0.620 222 A CB -0.440 18.555 19.000 -0.009 0.000 0.822 222 A HN 0.467 nan 8.150 nan 0.000 0.443 223 E N 0.190 120.384 120.200 -0.011 0.000 2.051 223 E HA -0.170 4.181 4.350 0.000 0.000 0.192 223 E C 2.074 178.668 176.600 -0.010 0.000 0.991 223 E CA 1.084 57.478 56.400 -0.010 0.000 0.799 223 E CB -0.580 29.113 29.700 -0.012 0.000 0.748 223 E HN 0.674 nan 8.360 nan 0.000 0.449 224 L N 0.652 121.868 121.223 -0.011 0.000 2.079 224 L HA -0.198 4.142 4.340 0.000 0.000 0.210 224 L C 2.557 179.422 176.870 -0.008 0.000 1.081 224 L CA 1.222 56.056 54.840 -0.010 0.000 0.752 224 L CB -0.556 41.496 42.059 -0.012 0.000 0.896 224 L HN 0.075 nan 8.230 nan 0.000 0.433 225 A N 0.152 122.968 122.820 -0.008 0.000 1.933 225 A HA -0.226 4.094 4.320 0.000 0.000 0.218 225 A C 2.270 179.851 177.584 -0.006 0.000 1.175 225 A CA 1.680 53.713 52.037 -0.007 0.000 0.628 225 A CB -0.362 18.634 19.000 -0.006 0.000 0.814 225 A HN 0.364 nan 8.150 nan 0.000 0.444 226 K N -0.357 120.039 120.400 -0.006 0.000 2.280 226 K HA -0.020 4.301 4.320 0.000 0.000 0.202 226 K C 1.527 178.124 176.600 -0.005 0.000 1.047 226 K CA 1.013 57.297 56.287 -0.005 0.000 0.942 226 K CB -0.216 32.281 32.500 -0.005 0.000 0.739 226 K HN 0.432 nan 8.250 nan 0.000 0.457 227 A N 0.306 123.123 122.820 -0.005 0.000 2.379 227 A HA 0.335 4.655 4.320 0.000 0.000 0.236 227 A C 1.151 178.732 177.584 -0.004 0.000 1.272 227 A CA 0.398 52.432 52.037 -0.005 0.000 0.886 227 A CB -0.123 18.874 19.000 -0.005 0.000 0.962 227 A HN 0.344 nan 8.150 nan 0.000 0.504 228 G N -1.305 107.493 108.800 -0.004 0.000 2.148 228 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 228 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 228 G C 0.074 174.972 174.900 -0.003 0.000 0.981 228 G CA 0.260 45.358 45.100 -0.003 0.000 0.670 228 G HN 0.863 nan 8.290 nan 0.000 0.528 229 V N 1.670 121.582 119.914 -0.004 0.000 2.370 229 V HA 0.648 4.768 4.120 0.000 0.000 0.283 229 V C 0.699 176.789 176.094 -0.006 0.000 1.023 229 V CA -0.062 62.235 62.300 -0.005 0.000 0.857 229 V CB 1.722 33.542 31.823 -0.005 0.000 0.985 229 V HN 0.911 nan 8.190 nan 0.000 0.443 230 S N 4.191 119.888 115.700 -0.005 0.000 2.410 230 S HA 0.782 5.252 4.470 0.000 0.000 0.304 230 S C -0.114 174.481 174.600 -0.007 0.000 1.095 230 S CA -0.392 57.805 58.200 -0.006 0.000 1.089 230 S CB 1.284 64.481 63.200 -0.005 0.000 0.968 230 S HN 1.087 nan 8.310 nan 0.000 0.480 231 A N 2.694 125.508 122.820 -0.009 0.000 2.312 231 A HA 0.625 4.945 4.320 0.000 0.000 0.326 231 A C -0.041 177.538 177.584 -0.009 0.000 1.172 231 A CA -0.795 51.236 52.037 -0.011 0.000 0.821 231 A CB 0.686 19.677 19.000 -0.015 0.000 1.166 231 A HN 0.905 nan 8.150 nan 0.000 0.493 232 E N 2.105 122.300 120.200 -0.009 0.000 2.081 232 E HA 0.469 4.819 4.350 0.000 0.000 0.276 232 E C -1.302 175.296 176.600 -0.004 0.000 0.950 232 E CA -0.396 56.001 56.400 -0.005 0.000 0.776 232 E CB 0.959 30.657 29.700 -0.003 0.000 1.094 232 E HN 0.382 nan 8.360 nan 0.000 0.402 233 V N 6.172 126.086 119.914 -0.000 0.000 2.385 233 V HA 0.228 4.348 4.120 0.000 0.000 0.269 233 V C -0.363 175.740 176.094 0.016 0.000 1.043 233 V CA -0.610 61.691 62.300 0.002 0.000 0.906 233 V CB 0.995 32.818 31.823 -0.001 0.000 0.995 233 V HN 0.584 nan 8.190 nan 0.000 0.467 234 L N 4.988 126.225 121.223 0.023 0.000 2.316 234 L HA 0.567 4.907 4.340 0.000 0.000 0.280 234 L C -0.401 176.510 176.870 0.069 0.000 1.006 234 L CA -0.154 54.712 54.840 0.045 0.000 0.836 234 L CB 1.482 43.569 42.059 0.045 0.000 1.221 234 L HN 0.626 nan 8.230 nan 0.000 0.418 235 D N 4.371 124.818 120.400 0.079 0.000 2.365 235 D HA 0.152 4.792 4.640 0.000 0.000 0.237 235 D C 1.159 177.538 176.300 0.132 0.000 1.190 235 D CA -0.016 54.049 54.000 0.108 0.000 0.867 235 D CB 0.762 41.614 40.800 0.087 0.000 1.050 235 D HN 0.603 nan 8.370 nan 0.000 0.491 236 L N 3.813 125.143 121.223 0.177 0.000 2.042 236 L HA -0.206 4.134 4.340 0.000 0.000 0.210 236 L C 2.102 179.033 176.870 0.103 0.000 1.076 236 L CA 0.815 55.755 54.840 0.166 0.000 0.749 236 L CB -0.325 41.858 42.059 0.206 0.000 0.893 236 L HN 0.567 nan 8.230 nan 0.000 0.432 237 R N -2.230 118.312 120.500 0.069 0.000 1.247 237 R HA -0.199 4.141 4.340 0.000 0.000 0.031 237 R C 0.530 176.781 176.300 -0.082 0.000 0.958 237 R CA 2.000 58.104 56.100 0.005 0.000 1.979 237 R CB -1.894 28.431 30.300 0.042 0.000 0.185 237 R HN 0.289 nan 8.270 nan 0.000 0.728 238 T N 2.058 116.593 114.554 -0.031 0.000 2.744 238 T HA 0.459 4.809 4.350 0.000 0.000 0.291 238 T C 1.243 175.889 174.700 -0.090 0.000 0.957 238 T CA -0.313 61.756 62.100 -0.052 0.000 1.002 238 T CB 1.247 70.132 68.868 0.029 0.000 0.919 238 T HN 0.179 nan 8.240 nan 0.000 0.468 239 L N 2.207 123.246 121.223 -0.307 0.000 2.446 239 L HA 0.379 4.719 4.340 0.000 0.000 0.219 239 L C 0.502 177.261 176.870 -0.184 0.000 1.116 239 L CA 0.348 54.801 54.840 -0.645 0.000 0.844 239 L CB -0.007 41.291 42.059 -1.268 0.000 0.970 239 L HN 0.496 nan 8.230 nan 0.000 0.457 240 M N 1.085 120.674 119.600 -0.019 0.000 2.265 240 M HA 0.409 4.889 4.480 0.000 0.000 0.251 240 M C -3.019 173.318 176.300 0.061 0.000 1.005 240 M CA -1.920 53.446 55.300 0.111 0.000 0.998 240 M CB 1.898 34.547 32.600 0.082 0.000 2.070 240 M HN -0.329 nan 8.290 nan 0.000 0.476 241 P HA 0.300 nan 4.420 nan 0.000 0.286 241 P C -0.793 176.586 177.300 0.133 0.000 1.269 241 P CA -0.142 63.003 63.100 0.075 0.000 0.787 241 P CB 0.325 32.015 31.700 -0.016 0.000 0.920 242 W N 2.401 123.763 121.300 0.104 0.000 2.215 242 W HA 0.267 4.927 4.660 0.000 0.000 0.342 242 W C -0.126 176.475 176.519 0.138 0.000 1.237 242 W CA -0.565 56.861 57.345 0.134 0.000 1.283 242 W CB -0.404 29.224 29.460 0.279 0.000 1.131 242 W HN 0.308 nan 8.180 nan 0.000 0.606 243 D N 1.954 122.551 120.400 0.329 0.000 2.540 243 D HA -0.096 4.545 4.640 0.000 0.000 0.237 243 D C 0.969 177.370 176.300 0.168 0.000 1.181 243 D CA 0.033 54.140 54.000 0.178 0.000 1.119 243 D CB -0.640 40.266 40.800 0.176 0.000 1.119 243 D HN 0.392 nan 8.370 nan 0.000 0.498 244 Y N 3.202 123.356 120.300 -0.244 0.000 2.081 244 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 244 Y C 1.822 177.692 175.900 -0.050 0.000 1.163 244 Y CA 1.723 59.624 58.100 -0.332 0.000 1.135 244 Y CB 0.343 38.495 38.460 -0.514 0.000 0.970 244 Y HN 0.263 nan 8.280 nan 0.000 0.498 245 E N 0.494 120.754 120.200 0.100 0.000 2.033 245 E HA -0.283 4.067 4.350 0.000 0.000 0.199 245 E C 2.480 179.076 176.600 -0.006 0.000 1.011 245 E CA 1.315 57.748 56.400 0.054 0.000 0.815 245 E CB -1.150 28.597 29.700 0.078 0.000 0.755 245 E HN 0.585 nan 8.360 nan 0.000 0.451 246 A N 1.391 124.232 122.820 0.035 0.000 1.892 246 A HA -0.188 4.132 4.320 0.000 0.000 0.218 246 A C 2.708 180.307 177.584 0.025 0.000 1.188 246 A CA 1.984 54.046 52.037 0.042 0.000 0.631 246 A CB -0.909 18.137 19.000 0.076 0.000 0.822 246 A HN 0.139 nan 8.150 nan 0.000 0.447 247 V N -0.038 119.902 119.914 0.043 0.000 2.220 247 V HA -0.314 3.806 4.120 0.000 0.000 0.246 247 V C 2.700 178.756 176.094 -0.063 0.000 1.049 247 V CA 2.201 64.519 62.300 0.029 0.000 1.003 247 V CB -0.670 31.243 31.823 0.151 0.000 0.634 247 V HN 0.533 nan 8.190 nan 0.000 0.444 248 M N 0.163 119.652 119.600 -0.184 0.000 2.149 248 M HA -0.146 4.334 4.480 0.000 0.000 0.261 248 M C 1.962 178.207 176.300 -0.091 0.000 1.064 248 M CA 1.486 56.668 55.300 -0.197 0.000 1.102 248 M CB -1.817 30.562 32.600 -0.369 0.000 1.369 248 M HN 0.399 nan 8.290 nan 0.000 0.408 249 N N -0.090 118.574 118.700 -0.060 0.000 2.188 249 N HA -0.092 4.649 4.740 0.000 0.000 0.184 249 N C 1.957 177.456 175.510 -0.019 0.000 1.018 249 N CA 1.351 54.386 53.050 -0.025 0.000 0.858 249 N CB -0.272 38.211 38.487 -0.007 0.000 0.989 249 N HN 0.328 nan 8.380 nan 0.000 0.426 250 S N 0.124 115.813 115.700 -0.019 0.000 2.357 250 S HA -0.010 4.460 4.470 0.000 0.000 0.221 250 S C 2.035 176.622 174.600 -0.022 0.000 1.031 250 S CA 0.708 58.900 58.200 -0.013 0.000 0.982 250 S CB -0.249 62.947 63.200 -0.006 0.000 0.853 250 S HN 0.035 nan 8.310 nan 0.000 0.458 251 V N 2.399 122.294 119.914 -0.033 0.000 2.407 251 V HA -0.125 3.995 4.120 0.000 0.000 0.248 251 V C 2.844 178.920 176.094 -0.030 0.000 1.055 251 V CA 1.691 63.968 62.300 -0.038 0.000 1.049 251 V CB -1.346 30.447 31.823 -0.051 0.000 0.662 251 V HN 0.602 nan 8.190 nan 0.000 0.455 252 A N -0.206 122.597 122.820 -0.029 0.000 1.908 252 A HA -0.270 4.050 4.320 0.000 0.000 0.218 252 A C 2.359 179.935 177.584 -0.012 0.000 1.181 252 A CA 2.238 54.264 52.037 -0.018 0.000 0.627 252 A CB -0.452 18.539 19.000 -0.015 0.000 0.818 252 A HN 0.522 nan 8.150 nan 0.000 0.445 253 K N -0.515 119.878 120.400 -0.011 0.000 1.973 253 K HA -0.162 4.158 4.320 0.000 0.000 0.210 253 K C 2.270 178.865 176.600 -0.008 0.000 1.045 253 K CA 2.207 58.490 56.287 -0.007 0.000 0.937 253 K CB -0.514 31.983 32.500 -0.006 0.000 0.721 253 K HN 0.587 nan 8.250 nan 0.000 0.438 254 T N -2.991 111.556 114.554 -0.011 0.000 2.904 254 T HA 0.051 4.401 4.350 0.000 0.000 0.267 254 T C 1.622 176.314 174.700 -0.013 0.000 1.059 254 T CA 1.438 63.531 62.100 -0.012 0.000 1.137 254 T CB -0.411 68.448 68.868 -0.016 0.000 0.879 254 T HN 0.548 nan 8.240 nan 0.000 0.467 255 G N 2.417 111.206 108.800 -0.018 0.000 2.234 255 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 255 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 255 G C 0.237 175.117 174.900 -0.033 0.000 0.987 255 G CA 0.280 45.368 45.100 -0.020 0.000 0.625 255 G HN 1.005 nan 8.290 nan 0.000 0.532 256 R N -0.971 119.507 120.500 -0.036 0.000 2.604 256 R HA 0.806 5.146 4.340 0.000 0.000 0.281 256 R C -1.708 174.559 176.300 -0.055 0.000 1.020 256 R CA -0.639 55.429 56.100 -0.053 0.000 0.899 256 R CB 2.281 32.559 30.300 -0.038 0.000 1.205 256 R HN 0.743 nan 8.270 nan 0.000 0.450 257 V N 2.213 122.083 119.914 -0.073 0.000 2.925 257 V HA 0.620 4.741 4.120 0.000 0.000 0.311 257 V C -1.412 174.632 176.094 -0.084 0.000 1.104 257 V CA -0.720 61.537 62.300 -0.072 0.000 0.954 257 V CB 2.503 34.281 31.823 -0.075 0.000 1.022 257 V HN 0.628 nan 8.190 nan 0.000 0.427 258 V N 6.875 126.743 119.914 -0.077 0.000 2.531 258 V HA 0.554 4.674 4.120 0.000 0.000 0.301 258 V C -0.804 175.235 176.094 -0.092 0.000 1.034 258 V CA -0.556 61.693 62.300 -0.085 0.000 0.865 258 V CB 1.605 33.384 31.823 -0.073 0.000 0.995 258 V HN 0.732 nan 8.190 nan 0.000 0.424 259 L N 5.884 127.040 121.223 -0.111 0.000 2.307 259 L HA 0.733 5.073 4.340 0.000 0.000 0.284 259 L C -0.277 176.514 176.870 -0.131 0.000 1.023 259 L CA -0.267 54.501 54.840 -0.120 0.000 0.810 259 L CB 1.790 43.759 42.059 -0.150 0.000 1.231 259 L HN 0.383 nan 8.230 nan 0.000 0.423 260 V N 1.416 121.246 119.914 -0.139 0.000 2.656 260 V HA 0.877 4.997 4.120 0.000 0.000 0.307 260 V C -0.269 175.671 176.094 -0.257 0.000 1.051 260 V CA -0.425 61.768 62.300 -0.178 0.000 0.893 260 V CB 1.846 33.572 31.823 -0.161 0.000 0.999 260 V HN 0.794 nan 8.190 nan 0.000 0.426 261 S N 1.269 116.811 115.700 -0.263 0.000 2.567 261 S HA 0.329 4.800 4.470 0.000 0.000 0.270 261 S C -0.441 174.026 174.600 -0.223 0.000 1.152 261 S CA -0.085 57.920 58.200 -0.325 0.000 0.835 261 S CB 2.076 65.119 63.200 -0.262 0.000 1.115 261 S HN 0.977 nan 8.310 nan 0.000 0.459 262 D N 1.600 121.903 120.400 -0.162 0.000 2.349 262 D HA 0.256 4.896 4.640 0.000 0.000 0.214 262 D C 0.715 177.060 176.300 0.076 0.000 1.063 262 D CA -0.004 53.966 54.000 -0.050 0.000 0.847 262 D CB 0.045 40.871 40.800 0.044 0.000 0.933 262 D HN 0.588 nan 8.370 nan 0.000 0.513 263 A N 1.366 124.208 122.820 0.036 0.000 2.351 263 A HA 0.459 4.780 4.320 0.000 0.000 0.257 263 A C -2.380 175.245 177.584 0.069 0.000 1.087 263 A CA -1.117 50.977 52.037 0.096 0.000 0.798 263 A CB -0.063 18.996 19.000 0.098 0.000 1.033 263 A HN -0.004 nan 8.150 nan 0.000 0.488 264 P HA 0.016 nan 4.420 nan 0.000 0.265 264 P C 0.893 178.216 177.300 0.038 0.000 1.187 264 P CA -0.004 63.164 63.100 0.113 0.000 0.766 264 P CB 0.474 32.259 31.700 0.141 0.000 0.820 265 R N 2.663 123.176 120.500 0.022 0.000 2.088 265 R HA -0.147 4.193 4.340 0.000 0.000 0.232 265 R C 0.229 176.493 176.300 -0.061 0.000 1.136 265 R CA 1.247 57.322 56.100 -0.042 0.000 0.926 265 R CB -0.758 29.508 30.300 -0.056 0.000 0.837 265 R HN 0.600 nan 8.270 nan 0.000 0.429 266 H N -0.277 118.775 119.070 -0.030 0.000 3.157 266 H HA 0.062 4.618 4.556 0.000 0.000 0.299 266 H C 0.535 175.824 175.328 -0.064 0.000 0.961 266 H CA 0.950 56.973 56.048 -0.041 0.000 1.428 266 H CB 0.564 30.308 29.762 -0.029 0.000 1.459 266 H HN 0.569 nan 8.280 nan 0.000 0.566 267 A N 2.514 125.319 122.820 -0.025 0.000 2.826 267 A HA -0.248 4.072 4.320 0.000 0.000 0.274 267 A C 1.201 178.745 177.584 -0.067 0.000 1.443 267 A CA 0.762 52.765 52.037 -0.057 0.000 0.833 267 A CB -2.226 16.731 19.000 -0.073 0.000 1.023 267 A HN 0.832 nan 8.150 nan 0.000 0.600 268 S N -1.681 113.985 115.700 -0.057 0.000 2.634 268 S HA 0.613 5.084 4.470 0.000 0.000 0.261 268 S C 0.797 175.402 174.600 0.009 0.000 1.271 268 S CA 0.180 58.370 58.200 -0.018 0.000 0.985 268 S CB 0.520 63.712 63.200 -0.013 0.000 0.968 268 S HN 1.374 nan 8.310 nan 0.000 0.568 269 F N 1.508 121.420 119.950 -0.065 0.000 2.134 269 F HA -0.066 4.461 4.527 0.000 0.000 0.299 269 F C 2.096 177.815 175.800 -0.136 0.000 1.097 269 F CA 1.757 59.702 58.000 -0.091 0.000 1.264 269 F CB -0.896 38.055 39.000 -0.081 0.000 1.001 269 F HN 0.453 nan 8.300 nan 0.000 0.479 270 V N -2.170 117.583 119.914 -0.268 0.000 2.594 270 V HA -0.186 3.934 4.120 0.000 0.000 0.253 270 V C 2.202 178.071 176.094 -0.375 0.000 1.069 270 V CA 1.986 64.049 62.300 -0.395 0.000 1.082 270 V CB -1.490 30.230 31.823 -0.173 0.000 0.680 270 V HN 0.328 nan 8.190 nan 0.000 0.469 271 S N 0.434 115.976 115.700 -0.264 0.000 2.383 271 S HA -0.177 4.293 4.470 0.000 0.000 0.227 271 S C 1.913 176.373 174.600 -0.234 0.000 1.026 271 S CA 1.778 59.849 58.200 -0.214 0.000 0.981 271 S CB -0.339 62.767 63.200 -0.158 0.000 0.818 271 S HN 0.796 nan 8.310 nan 0.000 0.472 272 E N 1.629 121.652 120.200 -0.295 0.000 2.031 272 E HA -0.096 4.254 4.350 0.000 0.000 0.193 272 E C 1.903 178.293 176.600 -0.350 0.000 0.994 272 E CA 1.315 57.563 56.400 -0.253 0.000 0.800 272 E CB -0.552 29.014 29.700 -0.224 0.000 0.752 272 E HN 0.251 nan 8.360 nan 0.000 0.447 273 V N 1.160 120.647 119.914 -0.712 0.000 2.332 273 V HA -0.275 3.845 4.120 0.000 0.000 0.248 273 V C 2.451 178.334 176.094 -0.351 0.000 1.055 273 V CA 1.931 63.773 62.300 -0.763 0.000 1.038 273 V CB -1.170 30.028 31.823 -1.041 0.000 0.651 273 V HN 0.456 nan 8.190 nan 0.000 0.450 274 A N 0.175 122.813 122.820 -0.302 0.000 1.877 274 A HA -0.138 4.182 4.320 0.000 0.000 0.216 274 A C 2.420 179.934 177.584 -0.117 0.000 1.186 274 A CA 2.211 54.135 52.037 -0.188 0.000 0.620 274 A CB -0.873 18.018 19.000 -0.180 0.000 0.822 274 A HN 0.596 nan 8.150 nan 0.000 0.443 275 A N -1.343 121.413 122.820 -0.105 0.000 2.019 275 A HA -0.039 4.281 4.320 0.000 0.000 0.219 275 A C 2.218 179.807 177.584 0.009 0.000 1.164 275 A CA 2.151 54.160 52.037 -0.046 0.000 0.644 275 A CB -0.974 18.003 19.000 -0.037 0.000 0.805 275 A HN 0.438 nan 8.150 nan 0.000 0.449 276 T N -0.129 114.449 114.554 0.040 0.000 2.942 276 T HA 0.065 4.415 4.350 0.000 0.000 0.265 276 T C 1.723 176.503 174.700 0.132 0.000 1.062 276 T CA 1.058 63.253 62.100 0.158 0.000 1.139 276 T CB -0.266 68.819 68.868 0.361 0.000 0.883 276 T HN 0.426 nan 8.240 nan 0.000 0.468 277 I N 1.367 121.966 120.570 0.048 0.000 2.252 277 I HA -0.119 4.051 4.170 0.000 0.000 0.245 277 I C 2.834 178.953 176.117 0.003 0.000 1.102 277 I CA 0.947 62.252 61.300 0.008 0.000 1.385 277 I CB -0.329 37.642 38.000 -0.049 0.000 1.064 277 I HN 0.183 nan 8.210 nan 0.000 0.414 278 A N 0.059 122.874 122.820 -0.009 0.000 1.969 278 A HA -0.228 4.092 4.320 0.000 0.000 0.218 278 A C 2.272 179.863 177.584 0.011 0.000 1.169 278 A CA 1.650 53.679 52.037 -0.013 0.000 0.635 278 A CB -0.482 18.501 19.000 -0.029 0.000 0.810 278 A HN 0.482 nan 8.150 nan 0.000 0.445 279 E N -0.754 119.466 120.200 0.034 0.000 2.216 279 E HA -0.144 4.206 4.350 0.000 0.000 0.192 279 E C 0.609 177.245 176.600 0.060 0.000 0.988 279 E CA 1.203 57.630 56.400 0.046 0.000 0.834 279 E CB 0.111 29.847 29.700 0.060 0.000 0.772 279 E HN 0.528 nan 8.360 nan 0.000 0.479 280 D N -0.619 119.829 120.400 0.079 0.000 2.455 280 D HA 0.100 4.741 4.640 0.000 0.000 0.228 280 D C 0.846 177.182 176.300 0.060 0.000 1.070 280 D CA 0.317 54.374 54.000 0.095 0.000 0.881 280 D CB 0.571 41.482 40.800 0.186 0.000 1.087 280 D HN 0.159 nan 8.370 nan 0.000 0.498 281 L N 1.338 122.580 121.223 0.032 0.000 3.141 281 L HA 0.234 4.575 4.340 0.000 0.000 0.267 281 L C 1.313 178.183 176.870 -0.001 0.000 1.281 281 L CA -0.095 54.751 54.840 0.010 0.000 1.037 281 L CB 0.767 42.819 42.059 -0.011 0.000 1.407 281 L HN -0.060 nan 8.230 nan 0.000 0.566 282 L N 1.522 122.748 121.223 0.004 0.000 2.013 282 L HA -0.249 4.091 4.340 0.000 0.000 0.212 282 L C 2.335 179.204 176.870 -0.002 0.000 1.073 282 L CA 2.334 57.171 54.840 -0.004 0.000 0.753 282 L CB -0.355 41.706 42.059 0.003 0.000 0.890 282 L HN 0.525 nan 8.230 nan 0.000 0.432 283 D N -1.482 118.921 120.400 0.005 0.000 2.378 283 D HA -0.212 4.429 4.640 0.000 0.000 0.222 283 D C 1.478 177.780 176.300 0.004 0.000 0.980 283 D CA 0.880 54.885 54.000 0.007 0.000 0.907 283 D CB -0.134 40.673 40.800 0.011 0.000 0.899 283 D HN 0.389 nan 8.370 nan 0.000 0.527 284 M N 0.167 119.766 119.600 -0.002 0.000 2.333 284 M HA 0.266 4.746 4.480 0.000 0.000 0.257 284 M C 0.435 176.727 176.300 -0.014 0.000 1.078 284 M CA -0.183 55.114 55.300 -0.006 0.000 1.005 284 M CB 0.517 33.112 32.600 -0.008 0.000 1.444 284 M HN -0.060 nan 8.290 nan 0.000 0.496 285 L N 0.932 122.143 121.223 -0.021 0.000 2.305 285 L HA 0.261 4.601 4.340 0.000 0.000 0.281 285 L C 1.039 177.894 176.870 -0.024 0.000 1.085 285 L CA -0.217 54.600 54.840 -0.039 0.000 0.813 285 L CB 1.162 43.182 42.059 -0.065 0.000 1.157 285 L HN 0.174 nan 8.230 nan 0.000 0.436 286 L N 3.064 124.273 121.223 -0.024 0.000 2.664 286 L HA 0.435 4.775 4.340 0.000 0.000 0.233 286 L C 0.508 177.392 176.870 0.023 0.000 1.113 286 L CA 0.060 54.916 54.840 0.026 0.000 0.896 286 L CB 0.286 42.366 42.059 0.034 0.000 1.163 286 L HN 0.715 nan 8.230 nan 0.000 0.497 287 A N -0.549 122.179 122.820 -0.152 0.000 2.610 287 A HA 0.727 5.047 4.320 0.000 0.000 0.291 287 A C -2.821 174.481 177.584 -0.471 0.000 1.086 287 A CA -1.052 50.698 52.037 -0.479 0.000 0.677 287 A CB 0.907 19.757 19.000 -0.250 0.000 1.278 287 A HN -0.221 nan 8.150 nan 0.000 0.414 288 P HA 0.327 nan 4.420 nan 0.000 0.275 288 P C -2.589 174.572 177.300 -0.232 0.000 1.227 288 P CA -0.968 61.914 63.100 -0.362 0.000 0.781 288 P CB 0.110 31.600 31.700 -0.350 0.000 0.906 289 P HA 0.128 nan 4.420 nan 0.000 0.270 289 P C -0.564 176.656 177.300 -0.132 0.000 1.242 289 P CA 0.600 63.618 63.100 -0.137 0.000 0.768 289 P CB 0.386 32.012 31.700 -0.123 0.000 0.820 290 I N 4.660 125.157 120.570 -0.122 0.000 2.359 290 I HA 0.339 4.509 4.170 0.000 0.000 0.294 290 I C 0.977 177.026 176.117 -0.113 0.000 0.987 290 I CA -0.820 60.415 61.300 -0.109 0.000 1.225 290 I CB 1.468 39.413 38.000 -0.091 0.000 1.366 290 I HN 0.126 nan 8.210 nan 0.000 0.466 291 R N 4.993 125.423 120.500 -0.116 0.000 2.295 291 R HA 0.567 4.907 4.340 0.000 0.000 0.324 291 R C -1.179 175.043 176.300 -0.131 0.000 0.968 291 R CA -0.655 55.367 56.100 -0.131 0.000 0.837 291 R CB 2.007 32.221 30.300 -0.143 0.000 1.133 291 R HN 0.347 nan 8.270 nan 0.000 0.450 292 V N 3.726 123.553 119.914 -0.146 0.000 2.311 292 V HA 0.347 4.467 4.120 0.000 0.000 0.275 292 V C 0.277 176.238 176.094 -0.221 0.000 1.022 292 V CA -0.383 61.815 62.300 -0.171 0.000 0.830 292 V CB 1.142 32.873 31.823 -0.153 0.000 1.012 292 V HN 0.984 nan 8.190 nan 0.000 0.452 293 T N 1.635 116.023 114.554 -0.278 0.000 2.804 293 T HA 0.749 5.099 4.350 0.000 0.000 0.290 293 T C 0.327 174.697 174.700 -0.551 0.000 1.099 293 T CA -0.282 61.629 62.100 -0.316 0.000 1.011 293 T CB 1.631 70.370 68.868 -0.214 0.000 1.291 293 T HN 0.758 nan 8.240 nan 0.000 0.523 294 G N -0.090 108.408 108.800 -0.502 0.000 2.544 294 G HA2 0.481 4.441 3.960 0.000 0.000 0.242 294 G HA3 0.481 4.441 3.960 0.000 0.000 0.242 294 G C -0.609 173.818 174.900 -0.789 0.000 1.247 294 G CA -0.602 43.940 45.100 -0.929 0.000 0.840 294 G HN 0.487 nan 8.290 nan 0.000 0.578 295 F N -0.593 118.886 119.950 -0.786 0.000 2.440 295 F HA 0.167 4.694 4.527 0.000 0.000 0.323 295 F C 1.193 177.019 175.800 0.045 0.000 1.192 295 F CA -0.667 57.185 58.000 -0.248 0.000 1.252 295 F CB 0.665 39.543 39.000 -0.204 0.000 1.214 295 F HN 0.286 nan 8.300 nan 0.000 0.578 296 D N 1.243 121.808 120.400 0.274 0.000 2.801 296 D HA 0.088 4.728 4.640 0.000 0.000 0.232 296 D C 0.182 176.587 176.300 0.175 0.000 1.128 296 D CA 0.326 54.449 54.000 0.206 0.000 1.003 296 D CB -0.328 40.575 40.800 0.172 0.000 1.110 296 D HN 0.600 nan 8.370 nan 0.000 0.477 297 T N -2.883 111.820 114.554 0.248 0.000 2.864 297 T HA 0.562 4.912 4.350 0.000 0.000 0.299 297 T C -2.972 171.815 174.700 0.145 0.000 1.166 297 T CA -2.102 60.103 62.100 0.175 0.000 1.007 297 T CB 2.269 71.249 68.868 0.186 0.000 1.219 297 T HN -0.268 nan 8.240 nan 0.000 0.506 298 P HA 0.214 nan 4.420 nan 0.000 0.272 298 P C -1.138 176.136 177.300 -0.044 0.000 1.240 298 P CA -0.436 62.695 63.100 0.052 0.000 0.791 298 P CB 0.093 31.828 31.700 0.060 0.000 0.978 299 Y N 3.173 123.359 120.300 -0.191 0.000 2.587 299 Y HA 0.145 4.695 4.550 0.000 0.000 0.344 299 Y C -1.582 174.221 175.900 -0.162 0.000 1.061 299 Y CA -1.596 56.268 58.100 -0.394 0.000 1.370 299 Y CB -0.263 37.989 38.460 -0.345 0.000 1.163 299 Y HN 0.231 nan 8.280 nan 0.000 0.527 300 P HA -0.000 nan 4.420 nan 0.000 0.282 300 P C -0.194 177.233 177.300 0.211 0.000 1.262 300 P CA -0.102 63.026 63.100 0.046 0.000 0.773 300 P CB 1.056 32.758 31.700 0.004 0.000 0.879 301 Y N 4.629 125.025 120.300 0.159 0.000 2.184 301 Y HA -0.086 4.465 4.550 0.000 0.000 0.290 301 Y C 2.458 178.460 175.900 0.170 0.000 1.129 301 Y CA 2.207 60.427 58.100 0.199 0.000 1.144 301 Y CB -0.809 37.701 38.460 0.084 0.000 0.995 301 Y HN 0.450 nan 8.280 nan 0.000 0.513 302 A N 0.057 122.887 122.820 0.017 0.000 1.877 302 A HA -0.196 4.124 4.320 0.000 0.000 0.216 302 A C 1.686 179.232 177.584 -0.064 0.000 1.186 302 A CA 1.765 53.756 52.037 -0.078 0.000 0.620 302 A CB -0.629 18.400 19.000 0.048 0.000 0.822 302 A HN 0.585 nan 8.150 nan 0.000 0.443 303 Q N -0.177 119.624 119.800 0.001 0.000 2.242 303 Q HA 0.166 4.506 4.340 0.000 0.000 0.246 303 Q C 0.708 176.727 176.000 0.032 0.000 0.883 303 Q CA 0.391 56.205 55.803 0.018 0.000 0.984 303 Q CB 0.156 28.919 28.738 0.042 0.000 1.096 303 Q HN 0.727 nan 8.270 nan 0.000 0.452 304 D N 1.243 121.656 120.400 0.021 0.000 2.133 304 D HA -0.229 4.412 4.640 0.000 0.000 0.195 304 D C 1.147 177.474 176.300 0.045 0.000 0.997 304 D CA 1.484 55.522 54.000 0.064 0.000 0.840 304 D CB 0.378 41.228 40.800 0.083 0.000 0.947 304 D HN 0.158 nan 8.370 nan 0.000 0.452 305 K N -0.451 119.961 120.400 0.020 0.000 2.103 305 K HA -0.113 4.207 4.320 0.000 0.000 0.207 305 K C 2.182 178.799 176.600 0.029 0.000 1.048 305 K CA 1.080 57.377 56.287 0.016 0.000 0.930 305 K CB -0.106 32.398 32.500 0.007 0.000 0.716 305 K HN 0.320 nan 8.250 nan 0.000 0.444 306 L N -1.063 120.193 121.223 0.056 0.000 2.202 306 L HA -0.053 4.287 4.340 0.000 0.000 0.205 306 L C 2.372 179.324 176.870 0.137 0.000 1.083 306 L CA 0.556 55.452 54.840 0.094 0.000 0.790 306 L CB -0.446 41.677 42.059 0.106 0.000 0.942 306 L HN 0.090 nan 8.230 nan 0.000 0.452 307 Y N 1.413 121.703 120.300 -0.016 0.000 2.114 307 Y HA -0.128 4.423 4.550 0.000 0.000 0.284 307 Y C 1.196 176.918 175.900 -0.296 0.000 1.143 307 Y CA 0.440 58.448 58.100 -0.154 0.000 1.135 307 Y CB -0.041 38.160 38.460 -0.431 0.000 0.980 307 Y HN 0.021 nan 8.280 nan 0.000 0.499 308 L N 3.327 124.563 121.223 0.021 0.000 2.513 308 L HA 0.204 4.544 4.340 0.000 0.000 0.272 308 L C -2.515 174.265 176.870 -0.150 0.000 1.187 308 L CA -1.638 53.189 54.840 -0.023 0.000 0.895 308 L CB -0.039 42.048 42.059 0.046 0.000 1.147 308 L HN -0.026 nan 8.230 nan 0.000 0.483 309 P HA 0.048 nan 4.420 nan 0.000 0.262 309 P C -0.843 176.384 177.300 -0.122 0.000 1.182 309 P CA 0.150 63.120 63.100 -0.216 0.000 0.761 309 P CB 0.278 31.843 31.700 -0.226 0.000 0.795 310 T N -1.046 113.453 114.554 -0.092 0.000 2.912 310 T HA 0.223 4.574 4.350 0.000 0.000 0.280 310 T C 1.287 175.954 174.700 -0.055 0.000 0.989 310 T CA -0.758 61.308 62.100 -0.056 0.000 0.995 310 T CB 0.433 69.281 68.868 -0.032 0.000 1.077 310 T HN -0.003 nan 8.240 nan 0.000 0.531 311 V N 1.204 121.093 119.914 -0.041 0.000 2.343 311 V HA -0.175 3.945 4.120 0.000 0.000 0.247 311 V C 2.968 179.042 176.094 -0.034 0.000 1.051 311 V CA 2.450 64.728 62.300 -0.037 0.000 1.036 311 V CB -1.462 30.345 31.823 -0.027 0.000 0.654 311 V HN 1.089 nan 8.190 nan 0.000 0.451 312 T N -0.433 114.105 114.554 -0.027 0.000 2.708 312 T HA -0.255 4.095 4.350 0.000 0.000 0.266 312 T C 2.075 176.760 174.700 -0.025 0.000 1.037 312 T CA 1.908 63.995 62.100 -0.021 0.000 1.146 312 T CB -0.262 68.598 68.868 -0.014 0.000 0.865 312 T HN 0.351 nan 8.240 nan 0.000 0.435 313 R N 0.488 120.969 120.500 -0.032 0.000 2.096 313 R HA 0.037 4.377 4.340 0.000 0.000 0.235 313 R C 2.302 178.571 176.300 -0.052 0.000 1.127 313 R CA 1.190 57.267 56.100 -0.037 0.000 0.968 313 R CB -0.413 29.855 30.300 -0.054 0.000 0.861 313 R HN 0.419 nan 8.270 nan 0.000 0.440 314 I N 0.126 120.660 120.570 -0.060 0.000 2.252 314 I HA -0.262 3.908 4.170 0.000 0.000 0.245 314 I C 1.974 178.063 176.117 -0.047 0.000 1.102 314 I CA 1.024 62.286 61.300 -0.064 0.000 1.385 314 I CB -0.184 37.776 38.000 -0.068 0.000 1.064 314 I HN 0.211 nan 8.210 nan 0.000 0.414 315 L N 0.538 121.739 121.223 -0.036 0.000 2.093 315 L HA -0.197 4.143 4.340 0.000 0.000 0.208 315 L C 2.290 179.146 176.870 -0.022 0.000 1.085 315 L CA 1.136 55.960 54.840 -0.027 0.000 0.755 315 L CB -0.708 41.338 42.059 -0.021 0.000 0.904 315 L HN 0.327 nan 8.230 nan 0.000 0.435 316 N N 0.320 119.007 118.700 -0.021 0.000 2.223 316 N HA -0.160 4.580 4.740 0.000 0.000 0.185 316 N C 1.814 177.314 175.510 -0.016 0.000 1.016 316 N CA 1.541 54.582 53.050 -0.015 0.000 0.863 316 N CB -0.167 38.312 38.487 -0.012 0.000 0.983 316 N HN 0.335 nan 8.380 nan 0.000 0.429 317 A N 0.814 123.617 122.820 -0.027 0.000 1.930 317 A HA 0.184 4.504 4.320 0.000 0.000 0.215 317 A C 2.367 179.934 177.584 -0.029 0.000 1.176 317 A CA 1.432 53.449 52.037 -0.033 0.000 0.632 317 A CB -0.562 18.407 19.000 -0.052 0.000 0.819 317 A HN 0.286 nan 8.150 nan 0.000 0.445 318 A N 0.192 122.995 122.820 -0.029 0.000 1.877 318 A HA -0.170 4.150 4.320 0.000 0.000 0.216 318 A C 2.130 179.709 177.584 -0.010 0.000 1.186 318 A CA 1.995 54.017 52.037 -0.024 0.000 0.620 318 A CB -0.483 18.502 19.000 -0.025 0.000 0.822 318 A HN 0.543 nan 8.150 nan 0.000 0.443 319 K N -0.423 119.974 120.400 -0.006 0.000 2.032 319 K HA -0.207 4.113 4.320 0.000 0.000 0.209 319 K C 2.330 178.941 176.600 0.018 0.000 1.048 319 K CA 1.689 57.979 56.287 0.004 0.000 0.927 319 K CB -0.237 32.263 32.500 0.001 0.000 0.712 319 K HN 0.409 nan 8.250 nan 0.000 0.441 320 R N -0.018 120.493 120.500 0.019 0.000 2.105 320 R HA -0.144 4.196 4.340 0.000 0.000 0.239 320 R C 2.095 178.437 176.300 0.070 0.000 1.135 320 R CA 1.504 57.630 56.100 0.044 0.000 0.967 320 R CB -0.276 30.042 30.300 0.029 0.000 0.861 320 R HN 0.332 nan 8.270 nan 0.000 0.442 321 A N 0.480 123.315 122.820 0.025 0.000 1.929 321 A HA -0.055 4.265 4.320 0.000 0.000 0.216 321 A C 2.106 179.719 177.584 0.048 0.000 1.176 321 A CA 0.900 52.942 52.037 0.009 0.000 0.628 321 A CB -0.306 18.673 19.000 -0.036 0.000 0.816 321 A HN 0.314 nan 8.150 nan 0.000 0.444 322 L N -0.529 120.717 121.223 0.038 0.000 2.072 322 L HA -0.112 4.228 4.340 0.000 0.000 0.205 322 L C 1.540 178.445 176.870 0.058 0.000 1.079 322 L CA 1.189 56.052 54.840 0.038 0.000 0.752 322 L CB -0.507 41.563 42.059 0.018 0.000 0.906 322 L HN 0.245 nan 8.230 nan 0.000 0.436 323 D N -1.220 119.216 120.400 0.059 0.000 2.371 323 D HA -0.100 4.540 4.640 0.000 0.000 0.221 323 D C 0.718 177.054 176.300 0.059 0.000 0.986 323 D CA 0.429 54.456 54.000 0.044 0.000 0.899 323 D CB -0.106 40.708 40.800 0.024 0.000 0.902 323 D HN 0.165 nan 8.370 nan 0.000 0.530 324 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758