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 1ar8_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNSASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.583 177.584 -0.001 0.000 1.274 20 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 20 A CB 0.000 19.001 19.000 0.001 0.000 0.831 21 A N 1.822 124.641 122.820 -0.002 0.000 2.491 21 A HA 0.514 4.835 4.320 0.000 0.000 0.261 21 A C 0.743 178.324 177.584 -0.004 0.000 1.101 21 A CA 1.030 53.066 52.037 -0.002 0.000 0.772 21 A CB -0.593 18.405 19.000 -0.003 0.000 1.043 21 A HN 1.431 nan 8.150 nan 0.000 0.501 22 T N 0.314 114.867 114.554 -0.002 0.000 2.928 22 T HA 0.387 4.737 4.350 0.000 0.000 0.284 22 T C 1.409 176.107 174.700 -0.004 0.000 1.008 22 T CA 0.075 62.174 62.100 -0.003 0.000 1.057 22 T CB 1.154 70.022 68.868 0.000 0.000 1.018 22 T HN 1.323 nan 8.240 nan 0.000 0.493 23 S N 2.213 117.909 115.700 -0.006 0.000 2.413 23 S HA -0.292 4.178 4.470 0.000 0.000 0.237 23 S C 1.737 176.336 174.600 -0.003 0.000 1.044 23 S CA 1.480 59.676 58.200 -0.006 0.000 1.024 23 S CB -0.771 62.425 63.200 -0.005 0.000 0.829 23 S HN 0.979 nan 8.310 nan 0.000 0.475 24 R N 1.105 121.606 120.500 0.001 0.000 2.359 24 R HA 0.237 4.578 4.340 0.000 0.000 0.231 24 R C -0.982 175.322 176.300 0.007 0.000 0.913 24 R CA -0.169 55.933 56.100 0.004 0.000 1.075 24 R CB -0.245 30.058 30.300 0.005 0.000 1.087 24 R HN 0.200 nan 8.270 nan 0.000 0.515 25 D N 2.389 122.792 120.400 0.005 0.000 2.423 25 D HA 0.115 4.755 4.640 0.000 0.000 0.238 25 D C 0.102 176.406 176.300 0.007 0.000 1.142 25 D CA 0.369 54.373 54.000 0.007 0.000 0.884 25 D CB 1.159 41.961 40.800 0.003 0.000 1.199 25 D HN 0.363 nan 8.370 nan 0.000 0.438 26 A N 2.294 125.121 122.820 0.012 0.000 2.483 26 A HA 0.202 4.522 4.320 0.000 0.000 0.238 26 A C 0.555 178.133 177.584 -0.010 0.000 1.070 26 A CA -0.259 51.782 52.037 0.007 0.000 0.770 26 A CB 0.066 19.073 19.000 0.012 0.000 1.008 26 A HN 0.571 nan 8.150 nan 0.000 0.497 27 L N 2.100 123.312 121.223 -0.020 0.000 2.472 27 L HA 0.256 4.596 4.340 0.000 0.000 0.260 27 L C -1.700 175.146 176.870 -0.039 0.000 1.209 27 L CA -1.675 53.149 54.840 -0.027 0.000 0.817 27 L CB 0.024 42.066 42.059 -0.027 0.000 1.106 27 L HN 0.486 nan 8.230 nan 0.000 0.479 28 P HA -0.004 nan 4.420 nan 0.000 0.264 28 P C -1.087 176.179 177.300 -0.057 0.000 1.183 28 P CA -0.080 62.999 63.100 -0.034 0.000 0.763 28 P CB 0.145 31.832 31.700 -0.021 0.000 0.807 29 N N 1.062 119.725 118.700 -0.061 0.000 2.479 29 N HA 0.076 4.816 4.740 0.000 0.000 0.257 29 N C 0.033 175.499 175.510 -0.074 0.000 1.232 29 N CA 0.386 53.375 53.050 -0.102 0.000 0.920 29 N CB -0.171 38.262 38.487 -0.090 0.000 1.105 29 N HN 0.295 nan 8.380 nan 0.000 0.444 30 T N 2.442 116.926 114.554 -0.116 0.000 2.851 30 T HA 0.131 4.481 4.350 0.000 0.000 0.298 30 T C 0.263 174.961 174.700 -0.003 0.000 0.977 30 T CA -0.317 61.746 62.100 -0.062 0.000 1.126 30 T CB 0.578 69.403 68.868 -0.071 0.000 0.916 30 T HN 0.212 nan 8.240 nan 0.000 0.529 31 E N 1.586 121.823 120.200 0.062 0.000 2.231 31 E HA 0.504 4.854 4.350 0.000 0.000 0.277 31 E C -0.115 176.545 176.600 0.100 0.000 0.999 31 E CA -0.748 55.737 56.400 0.142 0.000 0.827 31 E CB 1.501 31.254 29.700 0.089 0.000 1.101 31 E HN 0.724 nan 8.360 nan 0.000 0.393 32 A N 2.234 125.125 122.820 0.118 0.000 2.520 32 A HA 0.315 4.635 4.320 0.000 0.000 0.245 32 A C 0.208 177.814 177.584 0.036 0.000 1.072 32 A CA 0.088 52.166 52.037 0.068 0.000 0.761 32 A CB -0.135 18.898 19.000 0.054 0.000 1.004 32 A HN 0.566 nan 8.150 nan 0.000 0.499 33 S N 1.707 117.423 115.700 0.027 0.000 2.540 33 S HA 0.794 5.264 4.470 0.000 0.000 0.275 33 S C 0.072 174.682 174.600 0.016 0.000 1.123 33 S CA -0.135 58.076 58.200 0.019 0.000 0.907 33 S CB 1.515 64.725 63.200 0.017 0.000 1.081 33 S HN 1.474 nan 8.310 nan 0.000 0.476 34 G N 1.026 109.834 108.800 0.015 0.000 2.671 34 G HA2 0.761 4.721 3.960 0.000 0.000 0.275 34 G HA3 0.761 4.721 3.960 0.000 0.000 0.275 34 G C -2.864 172.046 174.900 0.017 0.000 1.368 34 G CA -1.945 43.164 45.100 0.015 0.000 1.044 34 G HN 0.637 nan 8.290 nan 0.000 0.543 35 P HA 0.307 nan 4.420 nan 0.000 0.269 35 P C -0.503 176.817 177.300 0.035 0.000 1.215 35 P CA 0.173 63.288 63.100 0.026 0.000 0.780 35 P CB 0.916 32.634 31.700 0.030 0.000 0.898 36 T N 0.755 115.334 114.554 0.042 0.000 2.909 36 T HA 0.373 4.723 4.350 0.000 0.000 0.299 36 T C -1.264 173.492 174.700 0.094 0.000 1.073 36 T CA -0.344 61.789 62.100 0.055 0.000 0.999 36 T CB 0.846 69.731 68.868 0.030 0.000 1.098 36 T HN 0.549 nan 8.240 nan 0.000 0.477 37 H N 1.370 120.441 119.070 0.002 0.000 2.750 37 H HA 0.537 5.093 4.556 0.000 0.000 0.261 37 H C -0.455 174.874 175.328 0.002 0.000 1.387 37 H CA -0.276 55.773 56.048 0.002 0.000 1.557 37 H CB 0.087 29.850 29.762 0.002 0.000 1.756 37 H HN 0.667 nan 8.280 nan 0.000 0.580 38 S N 1.858 117.632 115.700 0.123 0.000 2.819 38 S HA 0.341 4.811 4.470 0.000 0.000 0.299 38 S C 0.171 174.803 174.600 0.052 0.000 1.192 38 S CA -1.034 57.227 58.200 0.102 0.000 0.847 38 S CB 1.814 65.051 63.200 0.063 0.000 1.224 38 S HN 0.468 nan 8.310 nan 0.000 0.537 39 K N 0.360 120.785 120.400 0.042 0.000 2.393 39 K HA 0.208 4.528 4.320 0.000 0.000 0.193 39 K C -0.265 176.343 176.600 0.014 0.000 1.026 39 K CA 0.249 56.551 56.287 0.024 0.000 1.064 39 K CB -0.001 32.514 32.500 0.024 0.000 0.833 39 K HN 0.557 nan 8.250 nan 0.000 0.521 40 E N 1.724 121.933 120.200 0.015 0.000 2.290 40 E HA 0.074 4.424 4.350 0.000 0.000 0.277 40 E C -0.079 176.524 176.600 0.004 0.000 1.035 40 E CA -0.075 56.331 56.400 0.010 0.000 0.873 40 E CB 0.544 30.251 29.700 0.011 0.000 1.029 40 E HN 0.230 nan 8.360 nan 0.000 0.419 41 I N 0.497 121.068 120.570 0.002 0.000 2.934 41 I HA 0.262 4.433 4.170 0.000 0.000 0.312 41 I C -2.111 174.005 176.117 -0.001 0.000 1.342 41 I CA -2.011 59.288 61.300 -0.002 0.000 0.946 41 I CB 0.486 38.484 38.000 -0.003 0.000 2.034 41 I HN 0.243 nan 8.210 nan 0.000 0.604 42 P HA -0.308 nan 4.420 nan 0.000 0.217 42 P C 1.785 179.085 177.300 -0.000 0.000 1.158 42 P CA 2.294 65.394 63.100 0.001 0.000 0.887 42 P CB 0.218 31.919 31.700 0.002 0.000 0.792 43 A N -0.658 122.161 122.820 -0.002 0.000 1.972 43 A HA -0.072 4.248 4.320 0.000 0.000 0.219 43 A C 1.441 179.023 177.584 -0.003 0.000 1.169 43 A CA 0.857 52.893 52.037 -0.003 0.000 0.635 43 A CB -1.184 17.813 19.000 -0.005 0.000 0.810 43 A HN 0.166 nan 8.150 nan 0.000 0.446 44 L N -0.104 121.117 121.223 -0.003 0.000 2.305 44 L HA 0.462 4.802 4.340 0.000 0.000 0.281 44 L C 0.467 177.336 176.870 -0.001 0.000 1.085 44 L CA -0.246 54.593 54.840 -0.003 0.000 0.813 44 L CB 1.376 43.433 42.059 -0.004 0.000 1.157 44 L HN 0.293 nan 8.230 nan 0.000 0.436 45 T N 1.659 116.213 114.554 -0.000 0.000 2.626 45 T HA 0.793 5.143 4.350 0.000 0.000 0.299 45 T C -1.868 172.833 174.700 0.001 0.000 1.181 45 T CA -0.179 61.922 62.100 0.001 0.000 1.053 45 T CB 1.835 70.704 68.868 0.002 0.000 1.566 45 T HN 0.613 nan 8.240 nan 0.000 0.486 46 A N 1.554 124.375 122.820 0.002 0.000 2.679 46 A HA 0.551 4.871 4.320 0.000 0.000 0.288 46 A C 0.904 178.490 177.584 0.003 0.000 1.160 46 A CA -0.021 52.017 52.037 0.002 0.000 0.763 46 A CB 0.399 19.401 19.000 0.002 0.000 1.270 46 A HN 1.390 nan 8.150 nan 0.000 0.417 47 V N 0.372 120.287 119.914 0.002 0.000 3.078 47 V HA -0.106 4.014 4.120 0.000 0.000 0.265 47 V C 1.523 177.619 176.094 0.004 0.000 1.122 47 V CA 2.186 64.488 62.300 0.003 0.000 1.141 47 V CB -0.892 30.932 31.823 0.002 0.000 0.735 47 V HN 0.744 nan 8.190 nan 0.000 0.498 48 E N 2.159 122.361 120.200 0.003 0.000 2.187 48 E HA -0.214 4.136 4.350 0.000 0.000 0.199 48 E C 2.378 178.981 176.600 0.005 0.000 1.004 48 E CA 2.318 58.720 56.400 0.004 0.000 0.813 48 E CB -0.781 28.921 29.700 0.003 0.000 0.736 48 E HN 0.943 nan 8.360 nan 0.000 0.468 49 T N -3.322 111.236 114.554 0.006 0.000 2.849 49 T HA -0.081 4.269 4.350 0.000 0.000 0.270 49 T C 1.785 176.491 174.700 0.009 0.000 1.066 49 T CA 1.106 63.211 62.100 0.007 0.000 1.130 49 T CB -0.281 68.591 68.868 0.007 0.000 0.864 49 T HN 0.376 nan 8.240 nan 0.000 0.481 50 G N 0.771 109.577 108.800 0.009 0.000 2.176 50 G HA2 0.065 4.025 3.960 0.000 0.000 0.232 50 G HA3 0.065 4.025 3.960 0.000 0.000 0.232 50 G C 0.207 175.114 174.900 0.012 0.000 0.986 50 G CA -0.081 45.026 45.100 0.011 0.000 0.643 50 G HN 1.194 nan 8.290 nan 0.000 0.522 51 A N -0.305 122.522 122.820 0.011 0.000 2.269 51 A HA 0.852 5.172 4.320 0.000 0.000 0.319 51 A C 0.292 177.881 177.584 0.009 0.000 1.110 51 A CA 0.555 52.598 52.037 0.011 0.000 0.847 51 A CB 1.003 20.010 19.000 0.010 0.000 1.161 51 A HN 0.667 nan 8.150 nan 0.000 0.497 52 T N 1.870 116.430 114.554 0.009 0.000 2.779 52 T HA 0.247 4.597 4.350 0.000 0.000 0.280 52 T C 0.045 174.749 174.700 0.006 0.000 0.987 52 T CA -0.404 61.700 62.100 0.007 0.000 0.966 52 T CB 0.495 69.368 68.868 0.008 0.000 0.933 52 T HN 0.622 nan 8.240 nan 0.000 0.442 53 N N 4.616 123.318 118.700 0.005 0.000 2.417 53 N HA 0.072 4.812 4.740 0.000 0.000 0.272 53 N C -1.851 173.661 175.510 0.004 0.000 1.304 53 N CA -1.504 51.549 53.050 0.004 0.000 0.906 53 N CB 0.709 39.198 38.487 0.003 0.000 1.135 53 N HN 0.287 nan 8.380 nan 0.000 0.483 54 P HA 0.117 nan 4.420 nan 0.000 0.235 54 P C -0.176 177.125 177.300 0.002 0.000 1.725 54 P CA 0.042 63.144 63.100 0.003 0.000 0.894 54 P CB -0.124 31.579 31.700 0.004 0.000 1.704 55 L N 0.341 121.565 121.223 0.002 0.000 2.452 55 L HA 0.310 4.650 4.340 0.000 0.000 0.267 55 L C 0.883 177.753 176.870 -0.000 0.000 1.188 55 L CA -0.606 54.235 54.840 0.001 0.000 0.821 55 L CB 0.836 42.896 42.059 0.001 0.000 1.102 55 L HN -0.066 nan 8.230 nan 0.000 0.470 56 V N -0.628 119.286 119.914 -0.000 0.000 2.960 56 V HA 0.429 4.549 4.120 0.000 0.000 0.315 56 V C -2.049 174.044 176.094 -0.001 0.000 1.087 56 V CA -1.623 60.676 62.300 -0.002 0.000 0.982 56 V CB 1.306 33.128 31.823 -0.002 0.000 1.039 56 V HN 0.494 nan 8.190 nan 0.000 0.437 57 P HA -0.179 nan 4.420 nan 0.000 0.216 57 P C 1.729 179.029 177.300 0.001 0.000 1.154 57 P CA 2.425 65.524 63.100 -0.002 0.000 0.865 57 P CB -0.124 31.573 31.700 -0.005 0.000 0.789 58 S N -1.318 114.384 115.700 0.003 0.000 2.500 58 S HA -0.139 4.331 4.470 0.000 0.000 0.239 58 S C 1.471 176.075 174.600 0.007 0.000 0.989 58 S CA 1.079 59.283 58.200 0.007 0.000 0.951 58 S CB -0.996 62.210 63.200 0.011 0.000 0.759 58 S HN 0.119 nan 8.310 nan 0.000 0.523 59 D N 2.015 122.418 120.400 0.004 0.000 2.194 59 D HA -0.012 4.628 4.640 0.000 0.000 0.204 59 D C 1.962 178.264 176.300 0.002 0.000 0.964 59 D CA 1.845 55.847 54.000 0.004 0.000 0.846 59 D CB -0.174 40.627 40.800 0.003 0.000 0.962 59 D HN 0.768 nan 8.370 nan 0.000 0.490 60 T N -2.698 111.857 114.554 0.001 0.000 2.975 60 T HA 0.274 4.624 4.350 0.000 0.000 0.261 60 T C 0.581 175.282 174.700 0.000 0.000 0.984 60 T CA -0.239 61.861 62.100 -0.000 0.000 0.911 60 T CB 0.167 69.035 68.868 -0.001 0.000 1.127 60 T HN -0.009 nan 8.240 nan 0.000 0.514 61 V N -1.480 118.435 119.914 0.002 0.000 3.102 61 V HA 0.602 4.722 4.120 0.000 0.000 0.312 61 V C -1.290 174.807 176.094 0.005 0.000 1.135 61 V CA -1.398 60.904 62.300 0.003 0.000 1.022 61 V CB 2.031 33.855 31.823 0.002 0.000 1.056 61 V HN 0.160 nan 8.190 nan 0.000 0.436 62 Q N 2.226 122.030 119.800 0.007 0.000 2.296 62 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 62 Q C 0.095 176.100 176.000 0.010 0.000 1.026 62 Q CA 0.043 55.851 55.803 0.010 0.000 0.912 62 Q CB 1.145 29.889 28.738 0.010 0.000 1.198 62 Q HN 1.011 nan 8.270 nan 0.000 0.407 63 T N 0.177 114.739 114.554 0.013 0.000 2.929 63 T HA 0.613 4.963 4.350 0.000 0.000 0.284 63 T C 0.040 174.754 174.700 0.024 0.000 1.014 63 T CA -1.076 61.033 62.100 0.014 0.000 1.051 63 T CB 1.520 70.395 68.868 0.012 0.000 1.028 63 T HN 0.651 nan 8.240 nan 0.000 0.485 64 R N 0.615 121.129 120.500 0.024 0.000 2.606 64 R HA 0.419 4.759 4.340 0.000 0.000 0.249 64 R C -0.087 176.255 176.300 0.071 0.000 1.127 64 R CA -1.006 55.121 56.100 0.044 0.000 1.133 64 R CB 0.529 30.848 30.300 0.032 0.000 1.243 64 R HN 0.831 nan 8.270 nan 0.000 0.558 65 H N 0.420 119.484 119.070 -0.009 0.000 2.527 65 H HA 0.352 4.908 4.556 0.000 0.000 0.321 65 H C -1.342 173.975 175.328 -0.018 0.000 1.087 65 H CA -0.501 55.539 56.048 -0.014 0.000 1.337 65 H CB 1.239 30.994 29.762 -0.011 0.000 1.440 65 H HN 0.270 nan 8.280 nan 0.000 0.490 66 V N 6.338 125.936 119.914 -0.527 0.000 2.577 66 V HA 0.088 4.208 4.120 0.000 0.000 0.303 66 V C -0.187 175.592 176.094 -0.526 0.000 1.042 66 V CA -0.915 61.136 62.300 -0.414 0.000 0.872 66 V CB 1.850 33.551 31.823 -0.203 0.000 0.998 66 V HN 0.546 nan 8.190 nan 0.000 0.423 67 V N 4.386 124.045 119.914 -0.425 0.000 2.372 67 V HA 0.213 4.333 4.120 0.000 0.000 0.261 67 V C 0.316 176.092 176.094 -0.531 0.000 1.055 67 V CA -0.224 61.854 62.300 -0.371 0.000 0.930 67 V CB 1.124 32.825 31.823 -0.203 0.000 1.031 67 V HN 0.938 nan 8.190 nan 0.000 0.479 68 Q N 4.047 123.595 119.800 -0.420 0.000 2.293 68 Q HA 0.153 4.493 4.340 0.000 0.000 0.263 68 Q C 0.633 176.369 176.000 -0.440 0.000 1.002 68 Q CA 0.412 55.985 55.803 -0.382 0.000 0.910 68 Q CB 0.517 29.141 28.738 -0.190 0.000 1.185 68 Q HN 0.684 nan 8.270 nan 0.000 0.401 69 H N 2.988 122.040 119.070 -0.030 0.000 2.639 69 H HA 0.235 4.791 4.556 0.000 0.000 0.267 69 H C -0.088 175.229 175.328 -0.017 0.000 0.958 69 H CA 0.072 56.107 56.048 -0.021 0.000 1.221 69 H CB 0.561 30.312 29.762 -0.018 0.000 1.446 69 H HN 0.426 nan 8.280 nan 0.000 0.512 70 R N 1.852 122.389 120.500 0.063 0.000 2.679 70 R HA 0.163 4.503 4.340 0.000 0.000 0.268 70 R C 0.493 176.803 176.300 0.017 0.000 1.044 70 R CA 0.273 56.394 56.100 0.035 0.000 1.105 70 R CB 0.617 30.924 30.300 0.012 0.000 0.989 70 R HN 0.212 nan 8.270 nan 0.000 0.447 71 S N 0.948 116.656 115.700 0.014 0.000 2.632 71 S HA 0.365 4.835 4.470 0.000 0.000 0.289 71 S C 0.142 174.741 174.600 -0.001 0.000 1.115 71 S CA -1.117 57.086 58.200 0.006 0.000 0.889 71 S CB 2.157 65.363 63.200 0.010 0.000 1.116 71 S HN 0.638 nan 8.310 nan 0.000 0.486 72 R N 1.154 121.650 120.500 -0.006 0.000 2.449 72 R HA 0.156 4.496 4.340 0.000 0.000 0.262 72 R C 1.739 178.033 176.300 -0.009 0.000 1.006 72 R CA 0.498 56.591 56.100 -0.012 0.000 1.104 72 R CB -0.266 30.023 30.300 -0.019 0.000 1.206 72 R HN 0.852 nan 8.270 nan 0.000 0.538 73 S N 0.866 116.564 115.700 -0.003 0.000 2.380 73 S HA -0.271 4.199 4.470 0.000 0.000 0.229 73 S C 1.750 176.352 174.600 0.003 0.000 1.043 73 S CA 1.355 59.555 58.200 0.000 0.000 1.038 73 S CB -0.100 63.102 63.200 0.003 0.000 0.872 73 S HN 0.442 nan 8.310 nan 0.000 0.456 74 E N 1.104 121.306 120.200 0.003 0.000 2.481 74 E HA 0.026 4.376 4.350 0.000 0.000 0.195 74 E C 0.972 177.584 176.600 0.021 0.000 1.047 74 E CA 0.636 57.042 56.400 0.010 0.000 0.867 74 E CB 0.069 29.773 29.700 0.006 0.000 0.858 74 E HN 0.783 nan 8.360 nan 0.000 0.513 75 S N -0.279 115.423 115.700 0.004 0.000 2.575 75 S HA 0.094 4.564 4.470 0.000 0.000 0.237 75 S C 0.533 175.110 174.600 -0.039 0.000 0.975 75 S CA -0.342 57.848 58.200 -0.016 0.000 0.960 75 S CB 0.245 63.411 63.200 -0.056 0.000 0.822 75 S HN 0.145 nan 8.310 nan 0.000 0.472 76 S N 1.356 117.053 115.700 -0.006 0.000 2.589 76 S HA 0.308 4.778 4.470 0.000 0.000 0.265 76 S C 1.352 175.967 174.600 0.024 0.000 1.342 76 S CA -0.777 57.419 58.200 -0.007 0.000 1.005 76 S CB 0.044 63.247 63.200 0.005 0.000 0.909 76 S HN 0.135 nan 8.310 nan 0.000 0.555 77 I N 0.899 121.479 120.570 0.017 0.000 2.226 77 I HA -0.099 4.071 4.170 0.000 0.000 0.245 77 I C 2.653 178.913 176.117 0.238 0.000 1.100 77 I CA 1.617 62.982 61.300 0.107 0.000 1.374 77 I CB -1.785 36.205 38.000 -0.016 0.000 1.057 77 I HN 0.849 nan 8.210 nan 0.000 0.413 78 E N 1.161 121.437 120.200 0.126 0.000 2.038 78 E HA -0.170 4.180 4.350 0.000 0.000 0.195 78 E C 2.389 179.061 176.600 0.119 0.000 1.000 78 E CA 1.907 58.378 56.400 0.118 0.000 0.803 78 E CB -0.087 29.648 29.700 0.058 0.000 0.750 78 E HN 0.262 nan 8.360 nan 0.000 0.448 79 S N -0.435 115.316 115.700 0.085 0.000 2.382 79 S HA -0.125 4.345 4.470 0.000 0.000 0.228 79 S C 1.576 176.212 174.600 0.060 0.000 1.027 79 S CA 0.955 59.189 58.200 0.055 0.000 0.991 79 S CB -0.479 62.745 63.200 0.040 0.000 0.823 79 S HN 0.385 nan 8.310 nan 0.000 0.469 80 F N 1.077 120.960 119.950 -0.111 0.000 2.171 80 F HA -0.034 4.493 4.527 0.000 0.000 0.300 80 F C 1.227 176.798 175.800 -0.382 0.000 1.090 80 F CA 1.188 59.021 58.000 -0.278 0.000 1.293 80 F CB -0.193 38.568 39.000 -0.398 0.000 1.013 80 F HN 0.163 nan 8.300 nan 0.000 0.486 81 F N -0.293 119.632 119.950 -0.043 0.000 2.695 81 F HA 0.382 4.909 4.527 0.000 0.000 0.303 81 F C 1.654 177.355 175.800 -0.164 0.000 1.091 81 F CA 0.259 58.160 58.000 -0.165 0.000 1.300 81 F CB -0.739 38.192 39.000 -0.115 0.000 1.071 81 F HN -0.074 nan 8.300 nan 0.000 0.578 82 A N 1.435 124.265 122.820 0.017 0.000 3.004 82 A HA 0.296 4.617 4.320 0.000 0.000 0.252 82 A C 0.315 177.865 177.584 -0.058 0.000 1.802 82 A CA 0.196 52.218 52.037 -0.024 0.000 1.424 82 A CB -0.834 18.155 19.000 -0.018 0.000 1.005 82 A HN 0.037 nan 8.150 nan 0.000 0.631 83 R N -0.187 120.273 120.500 -0.067 0.000 2.584 83 R HA 0.371 4.712 4.340 0.000 0.000 0.276 83 R C -0.036 176.228 176.300 -0.061 0.000 1.046 83 R CA -0.354 55.701 56.100 -0.076 0.000 0.906 83 R CB 1.385 31.625 30.300 -0.100 0.000 1.215 83 R HN 0.393 nan 8.270 nan 0.000 0.449 84 G N 0.864 109.632 108.800 -0.054 0.000 2.361 84 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 84 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 84 G C -0.538 174.398 174.900 0.061 0.000 1.261 84 G CA -0.075 45.019 45.100 -0.011 0.000 0.897 84 G HN 0.580 nan 8.290 nan 0.000 0.499 85 A N 2.089 124.952 122.820 0.072 0.000 2.355 85 A HA 0.519 4.839 4.320 0.000 0.000 0.317 85 A C 0.047 177.627 177.584 -0.007 0.000 1.094 85 A CA -0.577 51.501 52.037 0.067 0.000 0.764 85 A CB 1.222 20.217 19.000 -0.009 0.000 1.230 85 A HN 1.063 nan 8.150 nan 0.000 0.448 86 C N 3.415 122.664 119.300 -0.085 0.000 2.657 86 C HA 0.368 4.828 4.460 0.000 0.000 0.404 86 C C 1.607 176.415 174.990 -0.303 0.000 1.369 86 C CA 0.444 59.186 59.018 -0.460 0.000 1.665 86 C CB -1.316 26.177 27.740 -0.412 0.000 2.453 86 C HN 1.066 nan 8.230 nan 0.000 0.599 87 V N 3.416 123.116 119.914 -0.358 0.000 3.661 87 V HA 0.387 4.507 4.120 0.000 0.000 0.271 87 V C 0.681 176.584 176.094 -0.319 0.000 1.315 87 V CA 0.723 62.898 62.300 -0.210 0.000 1.072 87 V CB -0.524 31.265 31.823 -0.056 0.000 0.830 87 V HN 0.894 nan 8.190 nan 0.000 0.443 88 T N -0.101 114.130 114.554 -0.538 0.000 2.831 88 T HA 0.579 4.929 4.350 0.000 0.000 0.333 88 T C -2.044 172.330 174.700 -0.545 0.000 1.684 88 T CA -0.361 61.358 62.100 -0.634 0.000 1.049 88 T CB 1.679 69.746 68.868 -1.334 0.000 1.518 88 T HN 0.214 nan 8.240 nan 0.000 0.491 89 I N 3.552 123.881 120.570 -0.402 0.000 2.418 89 I HA 0.475 4.645 4.170 0.000 0.000 0.287 89 I C -0.269 175.710 176.117 -0.229 0.000 1.008 89 I CA -0.708 60.427 61.300 -0.277 0.000 1.104 89 I CB 1.830 39.724 38.000 -0.176 0.000 1.264 89 I HN 0.493 nan 8.210 nan 0.000 0.438 90 M N 5.116 124.608 119.600 -0.180 0.000 2.268 90 M HA 0.410 4.890 4.480 0.000 0.000 0.344 90 M C -0.576 175.704 176.300 -0.033 0.000 1.106 90 M CA -0.393 54.854 55.300 -0.089 0.000 1.010 90 M CB 2.010 34.586 32.600 -0.041 0.000 1.649 90 M HN 0.423 nan 8.290 nan 0.000 0.443 91 T N 3.388 117.936 114.554 -0.009 0.000 2.771 91 T HA 0.622 4.972 4.350 0.000 0.000 0.281 91 T C -0.237 174.485 174.700 0.035 0.000 0.982 91 T CA -0.721 61.383 62.100 0.008 0.000 0.978 91 T CB 0.925 69.790 68.868 -0.005 0.000 0.930 91 T HN 0.576 nan 8.240 nan 0.000 0.447 92 V N 0.601 120.552 119.914 0.062 0.000 3.141 92 V HA 0.998 5.118 4.120 0.000 0.000 0.312 92 V C -1.203 174.921 176.094 0.051 0.000 1.157 92 V CA -1.229 61.119 62.300 0.080 0.000 1.041 92 V CB 2.344 34.259 31.823 0.154 0.000 1.071 92 V HN 0.858 nan 8.190 nan 0.000 0.441 93 D N 0.216 120.625 120.400 0.014 0.000 2.798 93 D HA 0.435 5.075 4.640 0.000 0.000 0.308 93 D C -0.952 175.290 176.300 -0.098 0.000 1.187 93 D CA -0.602 53.381 54.000 -0.028 0.000 1.033 93 D CB 1.441 42.219 40.800 -0.036 0.000 1.445 93 D HN 0.588 nan 8.370 nan 0.000 0.550 94 N N -0.655 117.972 118.700 -0.121 0.000 2.723 94 N HA 0.290 5.030 4.740 0.000 0.000 0.290 94 N C -1.551 173.885 175.510 -0.124 0.000 1.882 94 N CA -0.362 52.575 53.050 -0.188 0.000 0.851 94 N CB 0.409 38.776 38.487 -0.199 0.000 1.234 94 N HN 0.488 nan 8.380 nan 0.000 0.491 95 S N -0.771 114.844 115.700 -0.142 0.000 2.722 95 S HA 0.766 5.236 4.470 0.000 0.000 0.292 95 S C 0.320 174.736 174.600 -0.308 0.000 1.135 95 S CA -0.971 57.154 58.200 -0.125 0.000 1.003 95 S CB 1.445 64.586 63.200 -0.098 0.000 1.067 95 S HN 0.401 nan 8.310 nan 0.000 0.546 96 A N 1.685 124.195 122.820 -0.518 0.000 2.476 96 A HA 0.420 4.740 4.320 0.000 0.000 0.275 96 A C 0.525 177.889 177.584 -0.366 0.000 1.133 96 A CA -0.455 51.048 52.037 -0.890 0.000 0.797 96 A CB -0.890 17.621 19.000 -0.814 0.000 1.081 96 A HN 0.723 nan 8.150 nan 0.000 0.510 97 S N 2.515 118.067 115.700 -0.246 0.000 2.670 97 S HA 0.268 4.738 4.470 0.000 0.000 0.308 97 S C 0.811 175.387 174.600 -0.040 0.000 1.232 97 S CA 0.779 58.942 58.200 -0.061 0.000 1.126 97 S CB -0.436 62.815 63.200 0.084 0.000 0.897 97 S HN 0.973 nan 8.310 nan 0.000 0.508 98 T N -0.413 114.124 114.554 -0.029 0.000 2.876 98 T HA 0.447 4.798 4.350 0.000 0.000 0.289 98 T C 1.581 176.286 174.700 0.007 0.000 1.014 98 T CA -0.433 61.659 62.100 -0.014 0.000 0.986 98 T CB 1.341 70.191 68.868 -0.030 0.000 1.021 98 T HN 0.489 nan 8.240 nan 0.000 0.458 99 T N 1.236 115.799 114.554 0.015 0.000 2.719 99 T HA -0.416 3.934 4.350 0.000 0.000 0.254 99 T C 1.648 176.361 174.700 0.022 0.000 1.106 99 T CA 2.475 64.588 62.100 0.021 0.000 1.146 99 T CB -1.210 67.669 68.868 0.017 0.000 0.839 99 T HN 0.865 nan 8.240 nan 0.000 0.473 100 N N 1.435 120.144 118.700 0.015 0.000 2.336 100 N HA 0.009 4.749 4.740 0.000 0.000 0.177 100 N C 0.764 176.284 175.510 0.016 0.000 1.018 100 N CA 0.495 53.554 53.050 0.015 0.000 0.878 100 N CB 0.099 38.592 38.487 0.010 0.000 0.997 100 N HN 0.536 nan 8.380 nan 0.000 0.433 101 K N 0.666 121.072 120.400 0.010 0.000 2.221 101 K HA 0.214 4.534 4.320 0.000 0.000 0.258 101 K C -1.388 175.219 176.600 0.012 0.000 0.944 101 K CA -0.626 55.666 56.287 0.007 0.000 0.823 101 K CB 1.691 34.187 32.500 -0.007 0.000 1.113 101 K HN -0.063 nan 8.250 nan 0.000 0.431 102 D N 2.253 122.672 120.400 0.031 0.000 2.326 102 D HA 0.112 4.752 4.640 0.000 0.000 0.251 102 D C -0.580 175.738 176.300 0.030 0.000 1.023 102 D CA -0.436 53.603 54.000 0.064 0.000 0.966 102 D CB 1.492 42.380 40.800 0.146 0.000 1.156 102 D HN 0.394 nan 8.370 nan 0.000 0.494 103 K N 1.089 121.493 120.400 0.008 0.000 2.484 103 K HA -0.004 4.316 4.320 0.000 0.000 0.280 103 K C -0.371 176.252 176.600 0.038 0.000 1.013 103 K CA -0.413 55.808 56.287 -0.111 0.000 1.029 103 K CB 0.336 32.560 32.500 -0.460 0.000 0.902 103 K HN 0.163 nan 8.250 nan 0.000 0.481 104 L N 7.740 128.959 121.223 -0.007 0.000 2.342 104 L HA 0.267 4.607 4.340 0.000 0.000 0.285 104 L C -0.987 175.954 176.870 0.119 0.000 1.095 104 L CA 0.015 54.869 54.840 0.024 0.000 0.843 104 L CB -0.412 41.633 42.059 -0.024 0.000 1.201 104 L HN 0.516 nan 8.230 nan 0.000 0.445 105 F N 3.802 123.826 119.950 0.123 0.000 2.440 105 F HA 0.939 5.466 4.527 0.000 0.000 0.328 105 F C -0.084 175.826 175.800 0.184 0.000 1.070 105 F CA -0.786 57.319 58.000 0.175 0.000 1.011 105 F CB 0.770 39.951 39.000 0.301 0.000 1.226 105 F HN 0.592 nan 8.300 nan 0.000 0.491 106 A N 1.805 124.809 122.820 0.305 0.000 2.340 106 A HA 0.793 5.113 4.320 0.000 0.000 0.331 106 A C -1.472 176.298 177.584 0.310 0.000 1.140 106 A CA -0.841 51.295 52.037 0.165 0.000 0.801 106 A CB 1.550 20.641 19.000 0.150 0.000 1.234 106 A HN 0.789 nan 8.150 nan 0.000 0.469 107 V N 1.452 121.488 119.914 0.205 0.000 2.531 107 V HA 0.538 4.659 4.120 0.000 0.000 0.301 107 V C -1.419 174.840 176.094 0.274 0.000 1.034 107 V CA -0.208 62.240 62.300 0.246 0.000 0.865 107 V CB 1.571 33.505 31.823 0.184 0.000 0.995 107 V HN 0.932 nan 8.190 nan 0.000 0.424 108 W N 5.721 127.071 121.300 0.084 0.000 2.781 108 W HA 0.532 5.192 4.660 0.000 0.000 0.333 108 W C -0.436 176.120 176.519 0.061 0.000 1.047 108 W CA -1.239 56.140 57.345 0.057 0.000 1.236 108 W CB 1.544 31.038 29.460 0.057 0.000 1.394 108 W HN 0.477 nan 8.180 nan 0.000 0.466 109 K N 6.638 126.748 120.400 -0.483 0.000 2.338 109 K HA 0.273 4.593 4.320 0.000 0.000 0.290 109 K C 0.080 175.916 176.600 -1.274 0.000 1.069 109 K CA -0.330 55.588 56.287 -0.615 0.000 0.941 109 K CB 0.211 32.508 32.500 -0.338 0.000 1.023 109 K HN 0.579 nan 8.250 nan 0.000 0.477 110 I N 3.647 123.571 120.570 -1.077 0.000 2.741 110 I HA -0.074 4.096 4.170 0.000 0.000 0.288 110 I C 0.679 176.432 176.117 -0.606 0.000 1.192 110 I CA 0.932 61.508 61.300 -1.207 0.000 1.426 110 I CB 0.541 38.267 38.000 -0.457 0.000 1.367 110 I HN 0.635 nan 8.210 nan 0.000 0.563 111 T N 4.724 118.989 114.554 -0.481 0.000 2.786 111 T HA 0.335 4.685 4.350 0.000 0.000 0.316 111 T C -0.144 174.576 174.700 0.035 0.000 1.503 111 T CA -0.596 61.390 62.100 -0.190 0.000 1.019 111 T CB 0.835 69.568 68.868 -0.225 0.000 1.415 111 T HN 0.434 nan 8.240 nan 0.000 0.496 112 Y N 0.832 121.126 120.300 -0.010 0.000 2.485 112 Y HA 0.565 5.115 4.550 0.000 0.000 0.260 112 Y C 1.315 177.181 175.900 -0.057 0.000 1.173 112 Y CA -0.296 57.793 58.100 -0.017 0.000 1.252 112 Y CB -0.122 38.294 38.460 -0.073 0.000 1.123 112 Y HN 0.446 nan 8.280 nan 0.000 0.524 113 K N 0.219 120.500 120.400 -0.198 0.000 2.374 113 K HA 0.052 4.373 4.320 0.000 0.000 0.196 113 K C 0.189 176.727 176.600 -0.103 0.000 1.023 113 K CA 0.305 56.469 56.287 -0.204 0.000 1.103 113 K CB 0.272 32.563 32.500 -0.347 0.000 0.848 113 K HN 0.199 nan 8.250 nan 0.000 0.528 114 D N 1.331 121.732 120.400 0.002 0.000 2.277 114 D HA -0.066 4.574 4.640 0.000 0.000 0.208 114 D C 1.025 177.325 176.300 0.000 0.000 0.962 114 D CA 0.997 55.015 54.000 0.031 0.000 0.865 114 D CB 0.244 41.118 40.800 0.124 0.000 0.939 114 D HN 0.275 nan 8.370 nan 0.000 0.510 115 T N -2.594 111.956 114.554 -0.007 0.000 2.938 115 T HA 0.448 4.798 4.350 0.000 0.000 0.285 115 T C 1.280 175.976 174.700 -0.006 0.000 1.028 115 T CA -0.496 61.598 62.100 -0.009 0.000 1.005 115 T CB 1.990 70.842 68.868 -0.027 0.000 1.157 115 T HN -0.131 nan 8.240 nan 0.000 0.550 116 V N -1.574 118.365 119.914 0.042 0.000 3.379 116 V HA 0.147 4.267 4.120 0.000 0.000 0.249 116 V C 2.315 178.498 176.094 0.147 0.000 1.184 116 V CA 0.404 62.767 62.300 0.104 0.000 1.106 116 V CB -1.115 30.864 31.823 0.261 0.000 0.826 116 V HN 0.843 nan 8.190 nan 0.000 0.465 117 Q N 0.302 120.161 119.800 0.098 0.000 1.993 117 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 117 Q C 2.255 178.303 176.000 0.081 0.000 0.984 117 Q CA 2.305 58.161 55.803 0.088 0.000 0.837 117 Q CB -0.306 28.457 28.738 0.042 0.000 0.902 117 Q HN 0.612 nan 8.270 nan 0.000 0.423 118 L N 0.910 122.162 121.223 0.048 0.000 2.093 118 L HA -0.161 4.179 4.340 0.000 0.000 0.208 118 L C 2.387 179.291 176.870 0.056 0.000 1.085 118 L CA 1.627 56.492 54.840 0.041 0.000 0.755 118 L CB -0.407 41.651 42.059 -0.002 0.000 0.904 118 L HN 0.073 nan 8.230 nan 0.000 0.435 119 R N -0.473 120.069 120.500 0.071 0.000 2.096 119 R HA -0.247 4.093 4.340 0.000 0.000 0.240 119 R C 2.572 178.969 176.300 0.161 0.000 1.139 119 R CA 2.041 58.190 56.100 0.083 0.000 0.952 119 R CB -0.328 29.948 30.300 -0.039 0.000 0.854 119 R HN 0.377 nan 8.270 nan 0.000 0.436 120 R N 0.521 121.186 120.500 0.275 0.000 2.081 120 R HA -0.133 4.207 4.340 0.000 0.000 0.235 120 R C 2.160 178.668 176.300 0.347 0.000 1.131 120 R CA 1.879 58.188 56.100 0.348 0.000 0.960 120 R CB -0.003 30.480 30.300 0.304 0.000 0.856 120 R HN 0.198 nan 8.270 nan 0.000 0.436 121 K N 0.228 120.849 120.400 0.369 0.000 2.026 121 K HA -0.131 4.189 4.320 0.000 0.000 0.208 121 K C 2.131 179.207 176.600 0.793 0.000 1.048 121 K CA 1.433 58.057 56.287 0.561 0.000 0.929 121 K CB -0.162 32.459 32.500 0.203 0.000 0.713 121 K HN 0.184 nan 8.250 nan 0.000 0.439 122 L N 1.008 122.543 121.223 0.519 0.000 2.083 122 L HA -0.189 4.152 4.340 0.000 0.000 0.209 122 L C 1.777 178.894 176.870 0.412 0.000 1.083 122 L CA 1.272 56.303 54.840 0.319 0.000 0.752 122 L CB -0.256 41.522 42.059 -0.469 0.000 0.899 122 L HN 0.233 nan 8.230 nan 0.000 0.433 123 E N -0.677 119.717 120.200 0.322 0.000 2.512 123 E HA -0.116 4.234 4.350 0.000 0.000 0.195 123 E C 1.581 178.391 176.600 0.350 0.000 1.083 123 E CA 0.124 56.789 56.400 0.441 0.000 0.873 123 E CB 0.031 29.983 29.700 0.421 0.000 0.897 123 E HN 0.386 nan 8.360 nan 0.000 0.514 124 F N -0.072 119.957 119.950 0.132 0.000 2.546 124 F HA -0.041 4.486 4.527 0.000 0.000 0.298 124 F C 0.337 175.743 175.800 -0.657 0.000 1.120 124 F CA 0.797 58.601 58.000 -0.326 0.000 1.456 124 F CB 0.220 38.820 39.000 -0.666 0.000 1.088 124 F HN -0.103 nan 8.300 nan 0.000 0.572 125 F N -2.110 118.167 119.950 0.546 0.000 2.577 125 F HA 0.292 4.819 4.527 0.000 0.000 0.318 125 F C 1.181 177.233 175.800 0.421 0.000 1.065 125 F CA -1.036 57.220 58.000 0.427 0.000 0.929 125 F CB 0.901 40.145 39.000 0.406 0.000 1.237 125 F HN -0.468 nan 8.300 nan 0.000 0.468 126 T N -0.364 114.399 114.554 0.348 0.000 2.851 126 T HA -0.017 4.333 4.350 0.000 0.000 0.262 126 T C -0.514 173.981 174.700 -0.341 0.000 1.043 126 T CA 1.421 63.528 62.100 0.013 0.000 1.140 126 T CB -0.188 68.442 68.868 -0.397 0.000 0.872 126 T HN 0.327 nan 8.240 nan 0.000 0.446 127 Y N 0.556 120.939 120.300 0.138 0.000 2.545 127 Y HA 0.617 5.167 4.550 0.000 0.000 0.348 127 Y C 0.045 176.027 175.900 0.138 0.000 1.002 127 Y CA -1.624 56.484 58.100 0.014 0.000 1.039 127 Y CB 1.877 40.397 38.460 0.100 0.000 1.271 127 Y HN 0.044 nan 8.280 nan 0.000 0.467 128 S N 1.360 117.267 115.700 0.345 0.000 2.607 128 S HA 0.830 5.300 4.470 0.000 0.000 0.273 128 S C -1.433 173.397 174.600 0.383 0.000 1.148 128 S CA -1.185 57.290 58.200 0.457 0.000 0.833 128 S CB 2.719 66.258 63.200 0.565 0.000 1.130 128 S HN 0.715 nan 8.310 nan 0.000 0.470 129 R N 0.650 121.313 120.500 0.272 0.000 2.538 129 R HA 0.741 5.081 4.340 0.000 0.000 0.292 129 R C -1.848 174.509 176.300 0.095 0.000 1.008 129 R CA -0.620 55.420 56.100 -0.101 0.000 0.896 129 R CB 1.501 31.706 30.300 -0.158 0.000 1.187 129 R HN 0.787 nan 8.270 nan 0.000 0.440 130 F N -0.927 119.126 119.950 0.171 0.000 2.744 130 F HA 0.405 4.932 4.527 0.000 0.000 0.311 130 F C -1.267 174.675 175.800 0.236 0.000 1.144 130 F CA -1.403 56.692 58.000 0.159 0.000 0.938 130 F CB 0.827 39.870 39.000 0.071 0.000 1.292 130 F HN 0.184 nan 8.300 nan 0.000 0.444 131 D N 2.164 122.821 120.400 0.428 0.000 2.313 131 D HA 0.348 4.988 4.640 0.000 0.000 0.247 131 D C -0.709 175.813 176.300 0.369 0.000 1.094 131 D CA 0.099 54.302 54.000 0.338 0.000 0.925 131 D CB 1.748 42.749 40.800 0.335 0.000 1.188 131 D HN 0.667 nan 8.370 nan 0.000 0.430 132 M N 1.250 121.006 119.600 0.261 0.000 2.311 132 M HA 0.174 4.654 4.480 0.000 0.000 0.325 132 M C -0.726 175.617 176.300 0.070 0.000 1.061 132 M CA -0.534 54.883 55.300 0.196 0.000 0.957 132 M CB 1.800 34.519 32.600 0.197 0.000 1.646 132 M HN 0.221 nan 8.290 nan 0.000 0.434 133 E N 5.769 125.976 120.200 0.011 0.000 2.129 133 E HA 0.413 4.763 4.350 0.000 0.000 0.268 133 E C -1.802 174.768 176.600 -0.050 0.000 0.900 133 E CA -0.435 55.959 56.400 -0.011 0.000 0.755 133 E CB 1.134 30.816 29.700 -0.030 0.000 1.117 133 E HN 0.708 nan 8.360 nan 0.000 0.410 134 L N 3.979 125.167 121.223 -0.059 0.000 2.272 134 L HA 0.386 4.726 4.340 0.000 0.000 0.289 134 L C -0.174 176.529 176.870 -0.278 0.000 1.032 134 L CA -0.498 54.215 54.840 -0.213 0.000 0.810 134 L CB 1.767 43.690 42.059 -0.226 0.000 1.205 134 L HN 0.465 nan 8.230 nan 0.000 0.422 135 T N 2.903 117.246 114.554 -0.351 0.000 2.797 135 T HA 0.572 4.922 4.350 0.000 0.000 0.279 135 T C -0.628 173.843 174.700 -0.382 0.000 0.991 135 T CA -0.289 61.675 62.100 -0.226 0.000 0.979 135 T CB 0.855 69.671 68.868 -0.086 0.000 0.943 135 T HN 0.086 nan 8.240 nan 0.000 0.444 136 F N 1.885 121.812 119.950 -0.039 0.000 2.402 136 F HA 0.512 5.039 4.527 0.000 0.000 0.355 136 F C -0.004 175.674 175.800 -0.202 0.000 1.123 136 F CA -1.099 56.832 58.000 -0.114 0.000 1.021 136 F CB 1.161 40.033 39.000 -0.213 0.000 1.160 136 F HN 0.170 nan 8.300 nan 0.000 0.451 137 V N 4.819 124.764 119.914 0.051 0.000 2.370 137 V HA 0.454 4.574 4.120 0.000 0.000 0.279 137 V C -0.325 175.708 176.094 -0.102 0.000 1.029 137 V CA -0.727 61.549 62.300 -0.040 0.000 0.870 137 V CB 1.540 33.400 31.823 0.061 0.000 0.984 137 V HN 0.491 nan 8.190 nan 0.000 0.451 138 V N 4.756 124.548 119.914 -0.204 0.000 2.384 138 V HA 0.637 4.757 4.120 0.000 0.000 0.287 138 V C 0.184 176.277 176.094 -0.003 0.000 1.020 138 V CA -0.400 61.786 62.300 -0.190 0.000 0.850 138 V CB 1.859 33.450 31.823 -0.387 0.000 0.987 138 V HN 0.999 nan 8.190 nan 0.000 0.436 139 T N 1.828 116.427 114.554 0.074 0.000 2.876 139 T HA 0.916 5.266 4.350 0.000 0.000 0.289 139 T C -0.438 174.387 174.700 0.208 0.000 1.014 139 T CA -0.543 61.678 62.100 0.203 0.000 0.986 139 T CB 2.166 71.089 68.868 0.092 0.000 1.021 139 T HN 1.026 nan 8.240 nan 0.000 0.458 140 A N 2.783 125.740 122.820 0.228 0.000 2.479 140 A HA 0.959 5.279 4.320 0.000 0.000 0.296 140 A C -0.701 176.820 177.584 -0.105 0.000 1.121 140 A CA -0.977 51.046 52.037 -0.024 0.000 0.743 140 A CB 1.473 20.316 19.000 -0.262 0.000 1.323 140 A HN 1.193 nan 8.150 nan 0.000 0.415 141 N N -0.778 117.815 118.700 -0.178 0.000 2.927 141 N HA 0.449 5.189 4.740 0.000 0.000 0.248 141 N C -1.811 173.547 175.510 -0.254 0.000 1.443 141 N CA -0.527 52.397 53.050 -0.210 0.000 0.870 141 N CB 0.740 39.202 38.487 -0.040 0.000 1.444 141 N HN 0.263 nan 8.380 nan 0.000 0.519 142 F N 0.690 120.635 119.950 -0.009 0.000 2.420 142 F HA 0.282 4.809 4.527 0.000 0.000 0.352 142 F C 1.984 177.776 175.800 -0.015 0.000 1.108 142 F CA -0.288 57.700 58.000 -0.019 0.000 1.162 142 F CB 1.414 40.401 39.000 -0.021 0.000 1.118 142 F HN 0.654 nan 8.300 nan 0.000 0.510 143 T N -1.512 113.151 114.554 0.182 0.000 3.065 143 T HA 0.214 4.565 4.350 0.000 0.000 0.252 143 T C 0.298 175.042 174.700 0.074 0.000 1.099 143 T CA 0.178 62.335 62.100 0.095 0.000 1.063 143 T CB -0.210 68.690 68.868 0.053 0.000 0.948 143 T HN 0.525 nan 8.240 nan 0.000 0.506 144 E N 0.975 121.219 120.200 0.074 0.000 2.312 144 E HA 0.394 4.744 4.350 0.000 0.000 0.267 144 E C -0.570 176.020 176.600 -0.017 0.000 0.894 144 E CA -0.816 55.596 56.400 0.019 0.000 0.773 144 E CB 1.652 31.352 29.700 -0.000 0.000 1.241 144 E HN 0.027 nan 8.360 nan 0.000 0.432 145 T N 0.519 115.057 114.554 -0.026 0.000 3.802 145 T HA 0.021 4.371 4.350 0.000 0.000 0.243 145 T C 0.511 175.166 174.700 -0.075 0.000 0.934 145 T CA -0.001 62.072 62.100 -0.046 0.000 0.931 145 T CB -0.651 68.200 68.868 -0.028 0.000 1.167 145 T HN 0.285 nan 8.240 nan 0.000 0.655 146 N N 1.876 120.509 118.700 -0.112 0.000 2.284 146 N HA 0.144 4.884 4.740 0.000 0.000 0.266 146 N C 0.979 176.371 175.510 -0.196 0.000 1.321 146 N CA -0.089 52.872 53.050 -0.149 0.000 0.933 146 N CB 0.390 38.772 38.487 -0.175 0.000 1.067 146 N HN 0.324 nan 8.380 nan 0.000 0.447 147 N N -2.006 116.522 118.700 -0.287 0.000 2.004 147 N HA -0.011 4.729 4.740 0.000 0.000 0.282 147 N C 0.163 175.350 175.510 -0.539 0.000 1.294 147 N CA -0.098 52.761 53.050 -0.318 0.000 0.738 147 N CB 0.149 38.526 38.487 -0.184 0.000 1.528 147 N HN 0.386 nan 8.380 nan 0.000 0.642 148 G N 0.558 109.049 108.800 -0.515 0.000 2.750 148 G HA2 0.188 4.148 3.960 0.000 0.000 0.250 148 G HA3 0.188 4.148 3.960 0.000 0.000 0.250 148 G C -0.323 174.021 174.900 -0.927 0.000 1.230 148 G CA 0.359 45.084 45.100 -0.626 0.000 0.883 148 G HN 0.255 nan 8.290 nan 0.000 0.573 149 H N -1.326 117.710 119.070 -0.057 0.000 2.906 149 H HA 0.712 5.268 4.556 0.000 0.000 0.337 149 H C -0.376 175.026 175.328 0.123 0.000 1.257 149 H CA -0.257 55.821 56.048 0.049 0.000 1.192 149 H CB 1.864 31.651 29.762 0.043 0.000 1.912 149 H HN 0.765 nan 8.280 nan 0.000 0.573 150 A N 1.478 124.486 122.820 0.313 0.000 2.427 150 A HA 0.497 4.817 4.320 0.000 0.000 0.298 150 A C -0.672 176.964 177.584 0.086 0.000 1.036 150 A CA -0.644 51.483 52.037 0.151 0.000 0.701 150 A CB 1.026 20.092 19.000 0.109 0.000 1.250 150 A HN 0.481 nan 8.150 nan 0.000 0.412 151 L N 1.080 122.319 121.223 0.027 0.000 2.466 151 L HA 0.225 4.565 4.340 0.000 0.000 0.257 151 L C 0.888 177.740 176.870 -0.029 0.000 1.189 151 L CA -0.774 54.070 54.840 0.006 0.000 0.813 151 L CB 0.394 42.450 42.059 -0.006 0.000 1.118 151 L HN 0.858 nan 8.230 nan 0.000 0.471 152 N N 1.163 119.856 118.700 -0.011 0.000 2.359 152 N HA -0.056 4.685 4.740 0.000 0.000 0.261 152 N C -0.749 174.732 175.510 -0.048 0.000 1.267 152 N CA 0.434 53.479 53.050 -0.007 0.000 0.864 152 N CB 0.370 38.886 38.487 0.049 0.000 1.063 152 N HN 0.410 nan 8.380 nan 0.000 0.474 153 Q N 1.122 120.863 119.800 -0.098 0.000 2.293 153 Q HA 0.377 4.717 4.340 0.000 0.000 0.251 153 Q C -0.745 175.161 176.000 -0.156 0.000 0.930 153 Q CA -0.564 55.111 55.803 -0.213 0.000 0.893 153 Q CB 1.370 29.837 28.738 -0.452 0.000 1.215 153 Q HN 0.312 nan 8.270 nan 0.000 0.425 154 V N 3.440 123.232 119.914 -0.202 0.000 2.398 154 V HA 0.304 4.424 4.120 0.000 0.000 0.286 154 V C -1.049 174.955 176.094 -0.151 0.000 1.026 154 V CA -0.692 61.579 62.300 -0.048 0.000 0.868 154 V CB 0.499 32.354 31.823 0.052 0.000 0.982 154 V HN 0.601 nan 8.190 nan 0.000 0.443 155 Y N 2.703 123.100 120.300 0.163 0.000 2.361 155 Y HA 0.545 5.095 4.550 0.000 0.000 0.332 155 Y C 0.340 176.256 175.900 0.026 0.000 1.101 155 Y CA -0.539 57.633 58.100 0.120 0.000 1.137 155 Y CB 1.326 39.898 38.460 0.187 0.000 1.207 155 Y HN 0.553 nan 8.280 nan 0.000 0.463 156 Q N 3.605 123.415 119.800 0.017 0.000 2.348 156 Q HA 0.524 4.864 4.340 0.000 0.000 0.265 156 Q C -1.520 174.427 176.000 -0.089 0.000 0.998 156 Q CA -0.457 55.169 55.803 -0.295 0.000 0.831 156 Q CB 0.798 29.251 28.738 -0.475 0.000 1.251 156 Q HN 0.759 nan 8.270 nan 0.000 0.456 157 I N 5.218 125.695 120.570 -0.155 0.000 2.307 157 I HA 0.265 4.435 4.170 0.000 0.000 0.287 157 I C -0.160 175.939 176.117 -0.030 0.000 1.054 157 I CA -0.305 60.946 61.300 -0.082 0.000 1.218 157 I CB 0.956 38.759 38.000 -0.328 0.000 1.398 157 I HN 0.585 nan 8.210 nan 0.000 0.475 158 M N 6.671 126.334 119.600 0.105 0.000 2.209 158 M HA 0.321 4.801 4.480 0.000 0.000 0.355 158 M C -1.194 175.183 176.300 0.127 0.000 1.171 158 M CA -0.605 54.738 55.300 0.072 0.000 1.069 158 M CB 1.257 33.858 32.600 0.001 0.000 1.622 158 M HN 0.448 nan 8.290 nan 0.000 0.459 159 Y N 5.453 125.752 120.300 -0.002 0.000 2.404 159 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 159 Y C -1.320 174.562 175.900 -0.030 0.000 0.995 159 Y CA -0.868 57.240 58.100 0.014 0.000 1.201 159 Y CB 0.682 39.166 38.460 0.040 0.000 1.151 159 Y HN 0.427 nan 8.280 nan 0.000 0.517 160 V N 10.172 129.870 119.914 -0.359 0.000 2.277 160 V HA 0.317 4.437 4.120 0.000 0.000 0.269 160 V C -2.184 173.528 176.094 -0.636 0.000 1.036 160 V CA -1.892 60.138 62.300 -0.450 0.000 0.821 160 V CB 0.599 32.263 31.823 -0.265 0.000 1.052 160 V HN 0.674 nan 8.190 nan 0.000 0.462 161 P HA 0.268 nan 4.420 nan 0.000 0.274 161 P C -2.686 174.456 177.300 -0.263 0.000 1.231 161 P CA -2.095 60.670 63.100 -0.558 0.000 0.790 161 P CB -0.172 31.266 31.700 -0.436 0.000 0.951 162 P HA 0.045 nan 4.420 nan 0.000 0.257 162 P C 0.946 178.177 177.300 -0.115 0.000 1.189 162 P CA 1.196 64.218 63.100 -0.129 0.000 0.780 162 P CB -0.454 31.175 31.700 -0.119 0.000 0.772 163 G N 2.245 110.979 108.800 -0.110 0.000 2.617 163 G HA2 -0.052 3.908 3.960 0.000 0.000 0.197 163 G HA3 -0.052 3.908 3.960 0.000 0.000 0.197 163 G C 0.305 175.150 174.900 -0.091 0.000 1.017 163 G CA -0.012 45.035 45.100 -0.089 0.000 0.713 163 G HN 0.801 nan 8.290 nan 0.000 0.481 164 A N 1.665 124.411 122.820 -0.123 0.000 2.386 164 A HA 0.649 4.969 4.320 0.000 0.000 0.248 164 A C -1.783 175.722 177.584 -0.131 0.000 1.082 164 A CA -0.498 51.462 52.037 -0.129 0.000 0.789 164 A CB -0.211 18.683 19.000 -0.177 0.000 1.025 164 A HN 0.230 nan 8.150 nan 0.000 0.490 165 P HA 0.169 nan 4.420 nan 0.000 0.260 165 P C -0.457 176.708 177.300 -0.225 0.000 1.207 165 P CA 0.064 63.086 63.100 -0.131 0.000 0.780 165 P CB 0.089 31.732 31.700 -0.095 0.000 0.789 166 V N 7.364 127.173 119.914 -0.174 0.000 2.637 166 V HA 0.107 4.227 4.120 0.000 0.000 0.296 166 V C -1.637 174.312 176.094 -0.242 0.000 1.046 166 V CA -1.216 60.970 62.300 -0.190 0.000 1.066 166 V CB 0.169 31.940 31.823 -0.087 0.000 0.968 166 V HN 0.531 nan 8.190 nan 0.000 0.483 167 P HA 0.170 nan 4.420 nan 0.000 0.268 167 P C 0.129 177.374 177.300 -0.092 0.000 1.204 167 P CA 0.057 62.874 63.100 -0.471 0.000 0.768 167 P CB 0.822 31.952 31.700 -0.950 0.000 0.842 168 E N 0.967 121.142 120.200 -0.041 0.000 2.431 168 E HA 0.069 4.419 4.350 0.000 0.000 0.200 168 E C 0.112 176.909 176.600 0.329 0.000 0.995 168 E CA 0.435 56.957 56.400 0.202 0.000 0.915 168 E CB 0.355 30.125 29.700 0.118 0.000 0.930 168 E HN 0.328 nan 8.360 nan 0.000 0.496 169 K N 0.085 120.542 120.400 0.095 0.000 2.469 169 K HA 0.073 4.393 4.320 0.000 0.000 0.254 169 K C 0.188 176.776 176.600 -0.019 0.000 0.939 169 K CA -0.644 55.755 56.287 0.186 0.000 0.812 169 K CB 0.975 33.536 32.500 0.102 0.000 1.301 169 K HN 0.092 nan 8.250 nan 0.000 0.433 170 W N 3.311 124.616 121.300 0.007 0.000 2.336 170 W HA -0.179 4.481 4.660 0.000 0.000 0.277 170 W C -0.101 176.187 176.519 -0.384 0.000 1.211 170 W CA 1.940 59.167 57.345 -0.197 0.000 1.187 170 W CB -0.152 29.300 29.460 -0.015 0.000 1.132 170 W HN 0.589 nan 8.180 nan 0.000 0.562 171 D N 0.277 120.103 120.400 -0.956 0.000 2.599 171 D HA 0.016 4.656 4.640 0.000 0.000 0.249 171 D C -0.089 176.019 176.300 -0.320 0.000 1.313 171 D CA -0.284 53.110 54.000 -1.010 0.000 0.815 171 D CB -0.825 38.979 40.800 -1.660 0.000 1.077 171 D HN 0.076 nan 8.370 nan 0.000 0.492 172 D N -0.151 120.233 120.400 -0.027 0.000 2.433 172 D HA -0.020 4.620 4.640 0.000 0.000 0.255 172 D C 1.645 177.955 176.300 0.016 0.000 1.226 172 D CA -0.694 53.305 54.000 -0.002 0.000 1.015 172 D CB 0.071 40.846 40.800 -0.043 0.000 1.091 172 D HN 0.118 nan 8.370 nan 0.000 0.527 173 Y N -1.933 118.353 120.300 -0.023 0.000 2.384 173 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 173 Y C 2.132 178.003 175.900 -0.048 0.000 1.152 173 Y CA 1.631 59.716 58.100 -0.024 0.000 1.258 173 Y CB -1.649 36.788 38.460 -0.038 0.000 0.979 173 Y HN 0.395 nan 8.280 nan 0.000 0.549 174 T N -3.476 110.495 114.554 -0.973 0.000 2.833 174 T HA -0.261 4.090 4.350 0.000 0.000 0.269 174 T C 1.200 175.610 174.700 -0.485 0.000 1.054 174 T CA 1.224 62.817 62.100 -0.846 0.000 1.135 174 T CB -1.122 67.160 68.868 -0.976 0.000 0.869 174 T HN 0.618 nan 8.240 nan 0.000 0.466 175 W N 2.286 123.433 121.300 -0.255 0.000 2.848 175 W HA 0.166 4.826 4.660 0.000 0.000 0.241 175 W C 2.454 178.953 176.519 -0.034 0.000 1.289 175 W CA -0.163 57.098 57.345 -0.140 0.000 1.396 175 W CB -0.499 28.873 29.460 -0.148 0.000 1.138 175 W HN 0.375 nan 8.180 nan 0.000 0.677 176 Q N -0.024 119.856 119.800 0.133 0.000 2.226 176 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 176 Q C 1.307 177.380 176.000 0.121 0.000 0.975 176 Q CA 1.772 57.652 55.803 0.128 0.000 0.866 176 Q CB -0.761 28.037 28.738 0.101 0.000 0.915 176 Q HN 0.324 nan 8.270 nan 0.000 0.440 177 T N -1.495 113.099 114.554 0.068 0.000 3.708 177 T HA -0.230 4.121 4.350 0.000 0.000 0.375 177 T C 1.007 175.745 174.700 0.065 0.000 0.763 177 T CA 0.487 62.620 62.100 0.055 0.000 1.915 177 T CB -2.321 66.612 68.868 0.109 0.000 1.783 177 T HN 0.526 nan 8.240 nan 0.000 0.734 178 S N -0.322 115.407 115.700 0.049 0.000 2.399 178 S HA -0.094 4.376 4.470 0.000 0.000 0.231 178 S C 1.860 176.483 174.600 0.040 0.000 1.022 178 S CA 1.077 59.306 58.200 0.048 0.000 0.983 178 S CB -0.136 63.088 63.200 0.040 0.000 0.803 178 S HN 0.761 nan 8.310 nan 0.000 0.480 179 S N 0.961 116.675 115.700 0.024 0.000 2.670 179 S HA 0.293 4.763 4.470 0.000 0.000 0.241 179 S C 0.099 174.710 174.600 0.018 0.000 1.077 179 S CA -0.591 57.621 58.200 0.020 0.000 0.899 179 S CB -0.230 62.973 63.200 0.005 0.000 0.835 179 S HN 0.431 nan 8.310 nan 0.000 0.481 180 N N 3.556 122.252 118.700 -0.007 0.000 2.454 180 N HA 0.208 4.948 4.740 0.000 0.000 0.254 180 N C -2.881 172.666 175.510 0.061 0.000 1.228 180 N CA -0.894 52.150 53.050 -0.010 0.000 0.900 180 N CB -0.183 38.258 38.487 -0.077 0.000 1.089 180 N HN 0.171 nan 8.380 nan 0.000 0.449 181 P HA 0.214 nan 4.420 nan 0.000 0.281 181 P C -0.727 176.649 177.300 0.126 0.000 1.252 181 P CA -0.105 63.081 63.100 0.144 0.000 0.778 181 P CB 0.804 32.615 31.700 0.185 0.000 0.895 182 S N 2.454 118.216 115.700 0.103 0.000 2.542 182 S HA 0.613 5.083 4.470 0.000 0.000 0.293 182 S C -0.183 174.424 174.600 0.012 0.000 1.089 182 S CA -0.610 57.604 58.200 0.023 0.000 0.961 182 S CB 0.856 64.036 63.200 -0.034 0.000 1.062 182 S HN 0.267 nan 8.310 nan 0.000 0.483 183 I N 2.506 123.012 120.570 -0.106 0.000 2.378 183 I HA 0.381 4.551 4.170 0.000 0.000 0.291 183 I C -1.314 174.728 176.117 -0.124 0.000 0.992 183 I CA -0.421 60.855 61.300 -0.040 0.000 1.154 183 I CB 1.054 38.992 38.000 -0.103 0.000 1.315 183 I HN 0.491 nan 8.210 nan 0.000 0.448 184 F N 6.458 126.470 119.950 0.103 0.000 2.334 184 F HA 0.265 4.792 4.527 0.000 0.000 0.367 184 F C -0.159 175.736 175.800 0.157 0.000 1.115 184 F CA -0.505 57.568 58.000 0.122 0.000 1.116 184 F CB 0.513 39.562 39.000 0.081 0.000 1.230 184 F HN 0.341 nan 8.300 nan 0.000 0.484 185 Y N 2.957 123.377 120.300 0.200 0.000 2.326 185 Y HA 0.380 4.930 4.550 0.000 0.000 0.337 185 Y C 0.129 176.191 175.900 0.270 0.000 1.023 185 Y CA -0.744 57.467 58.100 0.186 0.000 1.143 185 Y CB 0.869 39.392 38.460 0.106 0.000 1.183 185 Y HN 0.429 nan 8.280 nan 0.000 0.485 186 T N 7.418 121.635 114.554 -0.561 0.000 2.780 186 T HA 0.084 4.434 4.350 0.000 0.000 0.294 186 T C -0.887 173.417 174.700 -0.660 0.000 0.949 186 T CA -0.116 61.745 62.100 -0.399 0.000 1.074 186 T CB -0.178 68.564 68.868 -0.211 0.000 0.910 186 T HN 0.555 nan 8.240 nan 0.000 0.501 187 Y N 2.325 122.493 120.300 -0.219 0.000 2.712 187 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 187 Y C 1.476 177.351 175.900 -0.042 0.000 1.225 187 Y CA 1.622 59.727 58.100 0.007 0.000 1.499 187 Y CB 0.096 38.686 38.460 0.217 0.000 1.288 187 Y HN 0.943 nan 8.280 nan 0.000 0.575 188 G N 2.581 111.057 108.800 -0.541 0.000 2.199 188 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 188 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 188 G C 0.291 175.107 174.900 -0.140 0.000 0.982 188 G CA 0.409 45.328 45.100 -0.302 0.000 0.632 188 G HN 1.066 nan 8.290 nan 0.000 0.529 189 T N -0.904 113.564 114.554 -0.143 0.000 2.847 189 T HA 0.750 5.101 4.350 0.000 0.000 0.279 189 T C 0.937 175.688 174.700 0.085 0.000 0.984 189 T CA 0.499 62.569 62.100 -0.050 0.000 0.988 189 T CB 1.634 70.440 68.868 -0.103 0.000 1.040 189 T HN 1.835 nan 8.240 nan 0.000 0.528 190 A N 2.388 125.259 122.820 0.085 0.000 2.587 190 A HA 0.404 4.724 4.320 0.000 0.000 0.233 190 A C -1.874 175.821 177.584 0.184 0.000 1.049 190 A CA -0.982 51.112 52.037 0.096 0.000 0.754 190 A CB -1.214 17.826 19.000 0.066 0.000 0.977 190 A HN 0.773 nan 8.150 nan 0.000 0.509 191 P HA 0.211 nan 4.420 nan 0.000 0.264 191 P C 0.035 177.384 177.300 0.081 0.000 1.183 191 P CA 0.567 63.679 63.100 0.020 0.000 0.763 191 P CB 0.307 31.974 31.700 -0.053 0.000 0.807 192 A N 3.822 126.667 122.820 0.042 0.000 2.445 192 A HA 0.409 4.729 4.320 0.000 0.000 0.242 192 A C 0.449 178.189 177.584 0.260 0.000 1.075 192 A CA 0.081 52.225 52.037 0.178 0.000 0.777 192 A CB -0.076 18.992 19.000 0.113 0.000 1.013 192 A HN 0.671 nan 8.150 nan 0.000 0.493 193 R N 0.890 121.528 120.500 0.231 0.000 2.535 193 R HA 0.556 4.897 4.340 0.000 0.000 0.274 193 R C -1.733 174.675 176.300 0.180 0.000 1.090 193 R CA -0.516 55.703 56.100 0.198 0.000 0.930 193 R CB 1.103 31.462 30.300 0.099 0.000 1.223 193 R HN 0.948 nan 8.270 nan 0.000 0.441 194 I N -0.759 119.925 120.570 0.191 0.000 3.074 194 I HA 0.636 4.806 4.170 0.000 0.000 0.310 194 I C -0.878 175.300 176.117 0.101 0.000 1.153 194 I CA -0.625 60.762 61.300 0.145 0.000 0.993 194 I CB 2.550 40.648 38.000 0.164 0.000 1.237 194 I HN 0.355 nan 8.210 nan 0.000 0.443 195 S N 1.437 117.188 115.700 0.086 0.000 2.537 195 S HA 0.881 5.351 4.470 0.000 0.000 0.301 195 S C -0.805 173.836 174.600 0.068 0.000 1.092 195 S CA -0.628 57.617 58.200 0.074 0.000 1.048 195 S CB 2.006 65.257 63.200 0.084 0.000 1.053 195 S HN 0.521 nan 8.310 nan 0.000 0.501 196 V N 3.964 123.917 119.914 0.065 0.000 2.709 196 V HA 0.491 4.611 4.120 0.000 0.000 0.308 196 V C -2.235 173.906 176.094 0.079 0.000 1.062 196 V CA -1.918 60.410 62.300 0.046 0.000 0.901 196 V CB 2.095 33.912 31.823 -0.011 0.000 1.003 196 V HN 0.650 nan 8.190 nan 0.000 0.425 197 P HA 0.115 nan 4.420 nan 0.000 0.286 197 P C -0.974 176.378 177.300 0.087 0.000 1.293 197 P CA -0.349 62.810 63.100 0.098 0.000 0.770 197 P CB 0.391 32.136 31.700 0.076 0.000 1.206 198 Y N 1.074 121.371 120.300 -0.006 0.000 2.637 198 Y HA 0.204 4.754 4.550 0.000 0.000 0.350 198 Y C 0.872 176.729 175.900 -0.070 0.000 1.069 198 Y CA -0.164 57.873 58.100 -0.105 0.000 1.397 198 Y CB -0.275 38.073 38.460 -0.188 0.000 1.163 198 Y HN 0.073 nan 8.280 nan 0.000 0.527 199 V N 3.742 123.312 119.914 -0.574 0.000 3.444 199 V HA 0.469 4.589 4.120 0.000 0.000 0.308 199 V C 0.983 176.838 176.094 -0.398 0.000 1.371 199 V CA 0.097 62.181 62.300 -0.360 0.000 1.141 199 V CB -0.770 31.007 31.823 -0.076 0.000 1.037 199 V HN 0.896 nan 8.190 nan 0.000 0.433 200 G N 1.225 109.425 108.800 -1.001 0.000 2.441 200 G HA2 0.370 4.330 3.960 0.000 0.000 0.243 200 G HA3 0.370 4.330 3.960 0.000 0.000 0.243 200 G C 0.707 175.505 174.900 -0.170 0.000 1.281 200 G CA 0.004 44.842 45.100 -0.436 0.000 0.854 200 G HN 0.744 nan 8.290 nan 0.000 0.560 201 I N -0.643 119.910 120.570 -0.029 0.000 3.564 201 I HA 0.202 4.372 4.170 0.000 0.000 0.294 201 I C 0.667 176.780 176.117 -0.007 0.000 1.289 201 I CA -0.108 61.178 61.300 -0.024 0.000 1.325 201 I CB -0.165 37.812 38.000 -0.038 0.000 1.039 201 I HN 0.113 nan 8.210 nan 0.000 0.474 202 S N 0.994 116.709 115.700 0.024 0.000 2.739 202 S HA 0.328 4.798 4.470 0.000 0.000 0.306 202 S C 0.482 175.107 174.600 0.041 0.000 1.115 202 S CA -0.596 57.613 58.200 0.015 0.000 0.985 202 S CB 1.570 64.777 63.200 0.012 0.000 1.133 202 S HN 0.267 nan 8.310 nan 0.000 0.541 203 N N 0.654 119.307 118.700 -0.078 0.000 2.494 203 N HA 0.336 5.076 4.740 0.000 0.000 0.182 203 N C -0.113 175.194 175.510 -0.339 0.000 1.076 203 N CA 0.398 53.346 53.050 -0.169 0.000 0.908 203 N CB 0.184 38.531 38.487 -0.232 0.000 0.967 203 N HN 0.576 nan 8.380 nan 0.000 0.449 204 A N -0.672 121.998 122.820 -0.250 0.000 2.606 204 A HA 0.506 4.826 4.320 0.000 0.000 0.293 204 A C -1.640 175.975 177.584 0.052 0.000 1.082 204 A CA -0.746 51.135 52.037 -0.261 0.000 0.685 204 A CB 0.539 19.327 19.000 -0.354 0.000 1.284 204 A HN 0.032 nan 8.150 nan 0.000 0.408 205 Y N 0.968 121.432 120.300 0.273 0.000 2.425 205 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 205 Y C 0.982 177.074 175.900 0.319 0.000 1.157 205 Y CA 0.090 58.374 58.100 0.308 0.000 1.372 205 Y CB 0.930 39.582 38.460 0.319 0.000 1.253 205 Y HN 0.459 nan 8.280 nan 0.000 0.536 206 S N 3.158 119.161 115.700 0.505 0.000 2.404 206 S HA 0.155 4.625 4.470 0.000 0.000 0.309 206 S C 0.593 175.423 174.600 0.382 0.000 1.076 206 S CA -0.686 57.790 58.200 0.459 0.000 1.095 206 S CB -0.188 63.266 63.200 0.423 0.000 0.972 206 S HN 0.754 nan 8.310 nan 0.000 0.484 207 H N 1.752 120.959 119.070 0.229 0.000 2.456 207 H HA 0.034 4.590 4.556 0.000 0.000 0.296 207 H C -0.496 174.510 175.328 -0.537 0.000 1.079 207 H CA 0.745 56.767 56.048 -0.043 0.000 1.322 207 H CB 0.152 29.906 29.762 -0.012 0.000 1.388 207 H HN 0.431 nan 8.280 nan 0.000 0.538 208 F N -0.534 119.550 119.950 0.223 0.000 2.556 208 F HA 0.225 4.752 4.527 0.000 0.000 0.314 208 F C -0.927 174.968 175.800 0.159 0.000 1.106 208 F CA -1.213 56.865 58.000 0.130 0.000 0.911 208 F CB 1.640 40.674 39.000 0.057 0.000 1.190 208 F HN -0.114 nan 8.300 nan 0.000 0.448 209 Y N 2.686 123.044 120.300 0.095 0.000 2.488 209 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 209 Y C -0.482 175.351 175.900 -0.113 0.000 1.013 209 Y CA -1.552 56.556 58.100 0.013 0.000 1.304 209 Y CB 0.709 39.145 38.460 -0.040 0.000 1.098 209 Y HN 0.574 nan 8.280 nan 0.000 0.498 210 D N 3.932 124.115 120.400 -0.360 0.000 2.600 210 D HA 0.447 5.087 4.640 0.000 0.000 0.226 210 D C 0.211 176.148 176.300 -0.605 0.000 1.119 210 D CA 1.106 54.865 54.000 -0.402 0.000 1.051 210 D CB -0.373 40.361 40.800 -0.110 0.000 1.106 210 D HN 0.856 nan 8.370 nan 0.000 0.491 211 G N 0.178 108.357 108.800 -1.035 0.000 2.427 211 G HA2 0.428 4.388 3.960 0.000 0.000 0.306 211 G HA3 0.428 4.388 3.960 0.000 0.000 0.306 211 G C -1.466 173.000 174.900 -0.723 0.000 1.280 211 G CA -0.835 43.797 45.100 -0.779 0.000 0.837 211 G HN 0.122 nan 8.290 nan 0.000 0.482 212 F N -0.172 119.794 119.950 0.026 0.000 2.598 212 F HA 0.573 5.100 4.527 0.000 0.000 0.327 212 F C 1.403 177.349 175.800 0.243 0.000 1.057 212 F CA -0.134 57.968 58.000 0.170 0.000 0.957 212 F CB 2.527 41.597 39.000 0.117 0.000 1.278 212 F HN 0.457 nan 8.300 nan 0.000 0.484 213 S N -0.676 115.239 115.700 0.358 0.000 2.556 213 S HA 0.313 4.783 4.470 0.000 0.000 0.216 213 S C 0.036 174.727 174.600 0.151 0.000 0.970 213 S CA -0.122 58.198 58.200 0.199 0.000 0.912 213 S CB -0.332 62.921 63.200 0.089 0.000 0.790 213 S HN 0.564 nan 8.310 nan 0.000 0.504 214 K N 1.030 121.540 120.400 0.184 0.000 2.513 214 K HA 0.482 4.802 4.320 0.000 0.000 0.251 214 K C -1.723 174.910 176.600 0.055 0.000 0.939 214 K CA -0.583 55.762 56.287 0.096 0.000 0.793 214 K CB 2.661 35.202 32.500 0.068 0.000 1.241 214 K HN 0.008 nan 8.250 nan 0.000 0.431 215 V N 5.032 124.963 119.914 0.028 0.000 2.368 215 V HA 0.203 4.323 4.120 0.000 0.000 0.266 215 V C -2.102 173.970 176.094 -0.035 0.000 1.045 215 V CA -1.763 60.532 62.300 -0.008 0.000 0.899 215 V CB 0.616 32.443 31.823 0.008 0.000 1.006 215 V HN 0.627 nan 8.190 nan 0.000 0.470 216 P HA 0.192 nan 4.420 nan 0.000 0.265 216 P C -0.639 176.632 177.300 -0.047 0.000 1.222 216 P CA 0.116 63.174 63.100 -0.070 0.000 0.767 216 P CB 0.401 32.037 31.700 -0.107 0.000 0.801 217 L N 4.536 125.740 121.223 -0.032 0.000 2.265 217 L HA 0.221 4.561 4.340 0.000 0.000 0.289 217 L C 1.626 178.483 176.870 -0.022 0.000 1.033 217 L CA -0.675 54.151 54.840 -0.023 0.000 0.814 217 L CB 0.978 43.028 42.059 -0.015 0.000 1.203 217 L HN 0.324 nan 8.230 nan 0.000 0.423 218 K N 1.231 121.618 120.400 -0.022 0.000 2.044 218 K HA -0.316 4.004 4.320 0.000 0.000 0.224 218 K C 1.622 178.213 176.600 -0.015 0.000 1.056 218 K CA 2.339 58.615 56.287 -0.019 0.000 0.962 218 K CB -0.226 32.265 32.500 -0.016 0.000 0.730 218 K HN 0.704 nan 8.250 nan 0.000 0.453 219 D N 0.821 121.214 120.400 -0.012 0.000 2.170 219 D HA -0.205 4.435 4.640 0.000 0.000 0.193 219 D C 0.740 177.033 176.300 -0.010 0.000 1.004 219 D CA 1.138 55.132 54.000 -0.010 0.000 0.860 219 D CB 0.059 40.854 40.800 -0.008 0.000 0.931 219 D HN 0.283 nan 8.370 nan 0.000 0.448 220 Q N 1.152 120.945 119.800 -0.012 0.000 2.259 220 Q HA 0.111 4.452 4.340 0.000 0.000 0.249 220 Q C -0.378 175.614 176.000 -0.013 0.000 0.914 220 Q CA -0.321 55.475 55.803 -0.011 0.000 0.904 220 Q CB 1.375 30.107 28.738 -0.011 0.000 1.213 220 Q HN 0.103 nan 8.270 nan 0.000 0.428 221 S N 2.687 118.380 115.700 -0.011 0.000 2.571 221 S HA -0.013 4.457 4.470 0.000 0.000 0.298 221 S C 1.173 175.764 174.600 -0.015 0.000 1.280 221 S CA 0.450 58.642 58.200 -0.012 0.000 1.052 221 S CB 0.497 63.692 63.200 -0.009 0.000 0.799 221 S HN 0.752 nan 8.310 nan 0.000 0.501 222 A N 5.418 128.228 122.820 -0.017 0.000 1.883 222 A HA 0.068 4.388 4.320 0.000 0.000 0.217 222 A C 2.588 180.162 177.584 -0.018 0.000 1.186 222 A CA 2.215 54.239 52.037 -0.022 0.000 0.624 222 A CB -1.799 17.189 19.000 -0.022 0.000 0.822 222 A HN 1.680 nan 8.150 nan 0.000 0.444 223 A N -0.929 121.884 122.820 -0.011 0.000 1.958 223 A HA -0.155 4.165 4.320 0.000 0.000 0.221 223 A C 2.104 179.684 177.584 -0.006 0.000 1.178 223 A CA 2.003 54.036 52.037 -0.006 0.000 0.642 223 A CB -0.578 18.420 19.000 -0.004 0.000 0.816 223 A HN 0.462 nan 8.150 nan 0.000 0.453 224 L N -0.533 120.685 121.223 -0.008 0.000 2.072 224 L HA 0.013 4.353 4.340 0.000 0.000 0.205 224 L C 2.692 179.557 176.870 -0.009 0.000 1.079 224 L CA 1.888 56.724 54.840 -0.007 0.000 0.752 224 L CB -1.020 41.035 42.059 -0.008 0.000 0.906 224 L HN 0.380 nan 8.230 nan 0.000 0.436 225 G N -1.637 107.152 108.800 -0.018 0.000 2.479 225 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 225 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 225 G C 0.630 175.511 174.900 -0.032 0.000 1.115 225 G CA 0.236 45.319 45.100 -0.028 0.000 0.757 225 G HN 0.305 nan 8.290 nan 0.000 0.560 226 D N 0.194 120.582 120.400 -0.021 0.000 2.382 226 D HA 0.437 5.077 4.640 0.000 0.000 0.240 226 D C 0.325 176.649 176.300 0.040 0.000 1.146 226 D CA 0.502 54.497 54.000 -0.008 0.000 0.897 226 D CB 1.177 41.979 40.800 0.003 0.000 1.197 226 D HN 0.301 nan 8.370 nan 0.000 0.432 227 S N 0.924 116.682 115.700 0.096 0.000 2.597 227 S HA 0.330 4.800 4.470 0.000 0.000 0.274 227 S C -0.784 174.006 174.600 0.316 0.000 1.132 227 S CA -1.063 57.245 58.200 0.180 0.000 0.835 227 S CB 0.144 63.466 63.200 0.203 0.000 1.092 227 S HN 0.341 nan 8.310 nan 0.000 0.457 228 L N 2.413 123.769 121.223 0.222 0.000 2.490 228 L HA 0.204 4.544 4.340 0.000 0.000 0.274 228 L C 0.039 177.012 176.870 0.171 0.000 1.201 228 L CA -0.451 54.508 54.840 0.198 0.000 0.869 228 L CB 0.025 42.129 42.059 0.075 0.000 1.123 228 L HN 0.808 nan 8.230 nan 0.000 0.484 229 Y N 2.576 122.875 120.300 -0.003 0.000 2.544 229 Y HA 0.310 4.861 4.550 0.000 0.000 0.330 229 Y C 1.122 176.841 175.900 -0.303 0.000 1.136 229 Y CA 0.525 58.375 58.100 -0.417 0.000 1.417 229 Y CB 0.667 38.997 38.460 -0.216 0.000 1.229 229 Y HN 0.784 nan 8.280 nan 0.000 0.532 230 G N 3.379 111.507 108.800 -1.120 0.000 2.179 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 230 G C 0.028 174.849 174.900 -0.132 0.000 0.977 230 G CA 0.031 44.717 45.100 -0.689 0.000 0.641 230 G HN 1.316 nan 8.290 nan 0.000 0.533 231 A N -0.086 122.677 122.820 -0.096 0.000 2.274 231 A HA 0.965 5.285 4.320 0.000 0.000 0.309 231 A C 0.883 178.438 177.584 -0.048 0.000 1.226 231 A CA 0.826 52.830 52.037 -0.055 0.000 0.853 231 A CB 1.083 20.048 19.000 -0.058 0.000 1.146 231 A HN 1.706 nan 8.150 nan 0.000 0.518 232 A N 1.975 124.666 122.820 -0.216 0.000 3.585 232 A HA 0.548 4.868 4.320 0.000 0.000 0.191 232 A C 0.998 178.451 177.584 -0.220 0.000 1.981 232 A CA 0.634 52.458 52.037 -0.355 0.000 1.145 232 A CB -0.914 17.733 19.000 -0.588 0.000 1.217 232 A HN 1.386 nan 8.150 nan 0.000 0.404 233 S N 0.711 116.265 115.700 -0.244 0.000 2.455 233 S HA 0.338 4.808 4.470 0.000 0.000 0.278 233 S C 0.992 175.475 174.600 -0.194 0.000 1.216 233 S CA -0.417 57.664 58.200 -0.199 0.000 1.055 233 S CB 0.459 63.524 63.200 -0.225 0.000 0.939 233 S HN 0.447 nan 8.310 nan 0.000 0.494 234 L N 1.018 122.159 121.223 -0.137 0.000 2.186 234 L HA -0.233 4.107 4.340 0.000 0.000 0.221 234 L C 1.118 177.896 176.870 -0.154 0.000 1.087 234 L CA 1.527 56.294 54.840 -0.122 0.000 0.794 234 L CB -0.411 41.596 42.059 -0.087 0.000 0.893 234 L HN 0.718 nan 8.230 nan 0.000 0.442 235 N N -0.513 118.077 118.700 -0.183 0.000 2.790 235 N HA 0.071 4.811 4.740 0.000 0.000 0.256 235 N C 0.245 175.570 175.510 -0.309 0.000 1.409 235 N CA -0.247 52.678 53.050 -0.209 0.000 0.799 235 N CB 0.557 38.952 38.487 -0.154 0.000 1.170 235 N HN -0.044 nan 8.380 nan 0.000 0.507 236 D N 0.800 120.919 120.400 -0.469 0.000 2.242 236 D HA -0.196 4.444 4.640 0.000 0.000 0.193 236 D C 0.474 176.200 176.300 -0.957 0.000 1.005 236 D CA 1.948 55.392 54.000 -0.927 0.000 0.856 236 D CB 0.073 40.049 40.800 -1.374 0.000 1.001 236 D HN 0.522 nan 8.370 nan 0.000 0.452 237 F N -0.837 119.062 119.950 -0.085 0.000 2.724 237 F HA 0.435 4.962 4.527 0.000 0.000 0.310 237 F C 1.354 177.189 175.800 0.057 0.000 1.107 237 F CA 0.181 58.171 58.000 -0.017 0.000 1.218 237 F CB 0.645 39.608 39.000 -0.063 0.000 1.042 237 F HN 0.140 nan 8.300 nan 0.000 0.540 238 G N 1.914 110.739 108.800 0.042 0.000 2.598 238 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 238 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 238 G C -0.621 174.295 174.900 0.027 0.000 1.302 238 G CA -0.214 44.888 45.100 0.004 0.000 0.903 238 G HN 0.520 nan 8.290 nan 0.000 0.575 239 I N -3.037 117.553 120.570 0.032 0.000 2.934 239 I HA 0.824 4.994 4.170 0.000 0.000 0.306 239 I C -0.156 176.080 176.117 0.198 0.000 1.110 239 I CA -1.446 59.880 61.300 0.044 0.000 1.019 239 I CB 2.040 40.038 38.000 -0.003 0.000 1.227 239 I HN 0.641 nan 8.210 nan 0.000 0.434 240 L N 3.470 124.846 121.223 0.255 0.000 2.289 240 L HA 0.806 5.146 4.340 0.000 0.000 0.285 240 L C -0.059 176.985 176.870 0.291 0.000 1.049 240 L CA -0.751 54.292 54.840 0.338 0.000 0.804 240 L CB 1.627 43.976 42.059 0.483 0.000 1.195 240 L HN 0.903 nan 8.230 nan 0.000 0.428 241 A N 4.341 127.304 122.820 0.238 0.000 2.311 241 A HA 0.717 5.037 4.320 0.000 0.000 0.306 241 A C -0.744 177.118 177.584 0.463 0.000 1.189 241 A CA -0.446 51.777 52.037 0.310 0.000 0.791 241 A CB 1.294 20.332 19.000 0.063 0.000 1.172 241 A HN 0.405 nan 8.150 nan 0.000 0.481 242 V N 3.481 123.691 119.914 0.494 0.000 2.581 242 V HA 0.783 4.903 4.120 0.000 0.000 0.303 242 V C 0.219 176.539 176.094 0.377 0.000 1.041 242 V CA -0.586 61.945 62.300 0.385 0.000 0.907 242 V CB 1.599 33.570 31.823 0.247 0.000 0.994 242 V HN 1.115 nan 8.190 nan 0.000 0.442 243 R N 2.266 122.845 120.500 0.131 0.000 2.799 243 R HA 0.819 5.159 4.340 0.000 0.000 0.270 243 R C -2.089 174.196 176.300 -0.024 0.000 1.010 243 R CA -0.818 55.263 56.100 -0.031 0.000 0.916 243 R CB 2.030 31.980 30.300 -0.583 0.000 1.228 243 R HN 0.318 nan 8.270 nan 0.000 0.469 244 V N 2.858 122.726 119.914 -0.077 0.000 2.385 244 V HA 0.096 4.216 4.120 0.000 0.000 0.269 244 V C 1.225 177.240 176.094 -0.131 0.000 1.043 244 V CA -0.436 61.729 62.300 -0.226 0.000 0.906 244 V CB 1.474 33.113 31.823 -0.307 0.000 0.995 244 V HN 0.741 nan 8.190 nan 0.000 0.467 245 V N 4.203 124.071 119.914 -0.077 0.000 2.515 245 V HA -0.117 4.003 4.120 0.000 0.000 0.250 245 V C 1.050 177.218 176.094 0.123 0.000 1.058 245 V CA 0.881 63.234 62.300 0.089 0.000 1.064 245 V CB -0.782 31.115 31.823 0.125 0.000 0.675 245 V HN 0.939 nan 8.190 nan 0.000 0.461 246 N N 1.329 120.005 118.700 -0.041 0.000 2.407 246 N HA 0.048 4.788 4.740 0.000 0.000 0.250 246 N C -0.339 175.124 175.510 -0.079 0.000 1.236 246 N CA 0.189 53.205 53.050 -0.056 0.000 0.879 246 N CB -0.047 38.361 38.487 -0.132 0.000 1.088 246 N HN 0.254 nan 8.380 nan 0.000 0.450 247 D N 0.695 121.097 120.400 0.003 0.000 2.400 247 D HA -0.047 4.593 4.640 0.000 0.000 0.238 247 D C 0.483 176.684 176.300 -0.165 0.000 1.157 247 D CA 0.049 54.042 54.000 -0.013 0.000 0.889 247 D CB 0.274 41.102 40.800 0.047 0.000 1.199 247 D HN 0.526 nan 8.370 nan 0.000 0.436 248 H N 0.434 119.378 119.070 -0.211 0.000 2.815 248 H HA 0.130 4.686 4.556 0.000 0.000 0.350 248 H C -0.337 174.934 175.328 -0.095 0.000 1.080 248 H CA -0.059 55.878 56.048 -0.185 0.000 1.433 248 H CB 0.041 29.683 29.762 -0.200 0.000 1.432 248 H HN 0.197 nan 8.280 nan 0.000 0.592 249 N N 3.576 122.163 118.700 -0.189 0.000 2.424 249 N HA 0.077 4.818 4.740 0.000 0.000 0.257 249 N C -1.512 173.977 175.510 -0.036 0.000 1.250 249 N CA -1.114 51.849 53.050 -0.144 0.000 0.946 249 N CB 0.572 39.036 38.487 -0.039 0.000 1.175 249 N HN 0.459 nan 8.380 nan 0.000 0.477 250 P HA -0.084 nan 4.420 nan 0.000 0.215 250 P C -0.251 177.071 177.300 0.036 0.000 1.153 250 P CA 1.167 64.288 63.100 0.035 0.000 0.853 250 P CB 0.082 31.780 31.700 -0.004 0.000 0.788 251 T N 1.690 116.252 114.554 0.013 0.000 2.919 251 T HA 0.142 4.492 4.350 0.000 0.000 0.302 251 T C 0.250 175.001 174.700 0.084 0.000 1.031 251 T CA -0.191 61.927 62.100 0.030 0.000 1.127 251 T CB 0.252 69.132 68.868 0.021 0.000 0.952 251 T HN 0.046 nan 8.240 nan 0.000 0.540 252 K N 2.055 122.510 120.400 0.091 0.000 2.227 252 K HA 0.550 4.870 4.320 0.000 0.000 0.280 252 K C -0.967 175.696 176.600 0.106 0.000 1.041 252 K CA -0.727 55.605 56.287 0.075 0.000 0.905 252 K CB 1.257 33.782 32.500 0.041 0.000 1.068 252 K HN 0.238 nan 8.250 nan 0.000 0.470 253 V N 2.857 122.778 119.914 0.012 0.000 2.448 253 V HA 0.221 4.341 4.120 0.000 0.000 0.295 253 V C -0.237 175.812 176.094 -0.074 0.000 1.025 253 V CA -0.726 61.523 62.300 -0.086 0.000 0.859 253 V CB 1.860 33.560 31.823 -0.206 0.000 0.988 253 V HN 0.783 nan 8.190 nan 0.000 0.431 254 T N 3.652 118.169 114.554 -0.062 0.000 2.829 254 T HA 0.569 4.919 4.350 0.000 0.000 0.282 254 T C -0.107 174.583 174.700 -0.016 0.000 0.990 254 T CA -0.340 61.745 62.100 -0.026 0.000 1.028 254 T CB 1.336 70.198 68.868 -0.010 0.000 0.951 254 T HN 0.682 nan 8.240 nan 0.000 0.460 255 S N 2.427 118.150 115.700 0.039 0.000 2.542 255 S HA 0.598 5.068 4.470 0.000 0.000 0.293 255 S C -0.643 173.985 174.600 0.046 0.000 1.089 255 S CA -1.042 57.205 58.200 0.078 0.000 0.961 255 S CB 1.795 65.143 63.200 0.247 0.000 1.062 255 S HN 0.505 nan 8.310 nan 0.000 0.483 256 K N 1.204 121.611 120.400 0.012 0.000 2.324 256 K HA 0.609 4.929 4.320 0.000 0.000 0.253 256 K C -1.494 175.068 176.600 -0.063 0.000 0.932 256 K CA -0.570 55.705 56.287 -0.022 0.000 0.799 256 K CB 1.397 33.884 32.500 -0.022 0.000 1.154 256 K HN 0.375 nan 8.250 nan 0.000 0.425 257 I N 3.043 123.567 120.570 -0.077 0.000 2.390 257 I HA 0.299 4.469 4.170 0.000 0.000 0.283 257 I C -0.309 175.740 176.117 -0.113 0.000 1.016 257 I CA -0.348 60.898 61.300 -0.090 0.000 1.151 257 I CB 1.389 39.357 38.000 -0.053 0.000 1.293 257 I HN 0.296 nan 8.210 nan 0.000 0.458 258 R N 4.649 125.083 120.500 -0.110 0.000 2.254 258 R HA 0.648 4.988 4.340 0.000 0.000 0.318 258 R C -0.935 175.155 176.300 -0.350 0.000 1.031 258 R CA -0.678 55.276 56.100 -0.242 0.000 0.905 258 R CB 1.480 31.704 30.300 -0.127 0.000 1.050 258 R HN 0.323 nan 8.270 nan 0.000 0.456 259 V N 4.874 124.432 119.914 -0.594 0.000 2.370 259 V HA 0.263 4.383 4.120 0.000 0.000 0.279 259 V C -0.805 174.801 176.094 -0.815 0.000 1.029 259 V CA -0.723 61.190 62.300 -0.644 0.000 0.870 259 V CB 0.733 32.210 31.823 -0.576 0.000 0.984 259 V HN 0.591 nan 8.190 nan 0.000 0.451 260 Y N 4.756 124.830 120.300 -0.377 0.000 2.331 260 Y HA 0.619 5.169 4.550 0.000 0.000 0.338 260 Y C -0.058 175.691 175.900 -0.252 0.000 0.992 260 Y CA -0.522 57.421 58.100 -0.262 0.000 1.121 260 Y CB 1.729 40.059 38.460 -0.217 0.000 1.184 260 Y HN 0.523 nan 8.280 nan 0.000 0.469 261 L N 4.815 125.987 121.223 -0.085 0.000 2.307 261 L HA 0.572 4.912 4.340 0.000 0.000 0.284 261 L C -0.878 175.942 176.870 -0.083 0.000 1.023 261 L CA -0.685 54.102 54.840 -0.088 0.000 0.810 261 L CB 1.065 43.081 42.059 -0.071 0.000 1.231 261 L HN 0.594 nan 8.230 nan 0.000 0.423 262 K N 6.663 127.004 120.400 -0.100 0.000 2.502 262 K HA 0.521 4.841 4.320 0.000 0.000 0.254 262 K C -2.637 173.846 176.600 -0.194 0.000 0.947 262 K CA -1.915 54.295 56.287 -0.128 0.000 0.834 262 K CB 1.909 34.353 32.500 -0.092 0.000 1.112 262 K HN 0.222 nan 8.250 nan 0.000 0.427 263 P HA 0.076 nan 4.420 nan 0.000 0.269 263 P C -1.438 175.704 177.300 -0.264 0.000 1.263 263 P CA -0.137 62.619 63.100 -0.572 0.000 0.813 263 P CB 0.338 31.308 31.700 -1.216 0.000 0.868 264 K N 1.785 122.090 120.400 -0.157 0.000 2.123 264 K HA 0.435 4.755 4.320 0.000 0.000 0.248 264 K C -0.002 176.471 176.600 -0.210 0.000 0.969 264 K CA -0.899 55.211 56.287 -0.295 0.000 0.882 264 K CB 0.265 32.397 32.500 -0.613 0.000 1.080 264 K HN 0.416 nan 8.250 nan 0.000 0.441 265 H N -0.686 118.420 119.070 0.059 0.000 2.677 265 H HA -0.195 4.361 4.556 0.000 0.000 0.321 265 H C -0.598 174.768 175.328 0.063 0.000 1.171 265 H CA 0.147 56.227 56.048 0.053 0.000 1.139 265 H CB -1.538 28.261 29.762 0.060 0.000 1.515 265 H HN 0.514 nan 8.280 nan 0.000 0.423 266 I N 0.763 121.392 120.570 0.098 0.000 2.440 266 I HA 0.374 4.544 4.170 0.000 0.000 0.294 266 I C 0.174 176.251 176.117 -0.068 0.000 0.995 266 I CA -0.540 60.794 61.300 0.058 0.000 1.306 266 I CB 0.574 38.534 38.000 -0.067 0.000 1.407 266 I HN 0.261 nan 8.210 nan 0.000 0.501 267 R N 6.254 126.673 120.500 -0.136 0.000 2.686 267 R HA 0.699 5.039 4.340 0.000 0.000 0.286 267 R C -1.448 174.498 176.300 -0.590 0.000 0.969 267 R CA -0.820 55.016 56.100 -0.439 0.000 0.898 267 R CB 2.344 32.301 30.300 -0.572 0.000 1.183 267 R HN 0.539 nan 8.270 nan 0.000 0.456 268 V N -1.528 117.887 119.914 -0.831 0.000 2.876 268 V HA 0.718 4.838 4.120 0.000 0.000 0.312 268 V C -1.067 174.679 176.094 -0.580 0.000 1.085 268 V CA -0.939 60.992 62.300 -0.615 0.000 0.945 268 V CB 2.371 33.625 31.823 -0.948 0.000 1.017 268 V HN 0.702 nan 8.190 nan 0.000 0.428 269 W N 0.204 121.551 121.300 0.078 0.000 2.950 269 W HA 0.565 5.225 4.660 0.000 0.000 0.340 269 W C -0.593 176.113 176.519 0.311 0.000 1.139 269 W CA -0.792 56.673 57.345 0.200 0.000 1.188 269 W CB 1.867 31.467 29.460 0.232 0.000 1.426 269 W HN 1.124 nan 8.180 nan 0.000 0.531 270 C N 2.482 122.083 119.300 0.501 0.000 2.329 270 C HA -0.167 4.293 4.460 0.000 0.000 0.248 270 C C -1.937 173.239 174.990 0.309 0.000 1.015 270 C CA -1.207 58.016 59.018 0.343 0.000 2.869 270 C CB -2.542 25.359 27.740 0.268 0.000 1.688 270 C HN 0.122 nan 8.230 nan 0.000 0.347 271 P HA 0.390 nan 4.420 nan 0.000 0.269 271 P C 0.099 177.425 177.300 0.043 0.000 1.209 271 P CA 0.641 63.837 63.100 0.159 0.000 0.776 271 P CB 0.581 32.359 31.700 0.130 0.000 0.876 272 R N 2.207 122.685 120.500 -0.037 0.000 2.795 272 R HA 0.518 4.858 4.340 0.000 0.000 0.275 272 R C -2.453 173.772 176.300 -0.125 0.000 0.981 272 R CA -2.246 53.803 56.100 -0.085 0.000 0.917 272 R CB 0.928 31.152 30.300 -0.127 0.000 1.202 272 R HN 0.322 nan 8.270 nan 0.000 0.469 273 P HA 0.050 nan 4.420 nan 0.000 0.266 273 P C -2.367 174.759 177.300 -0.291 0.000 1.195 273 P CA -0.895 62.106 63.100 -0.165 0.000 0.768 273 P CB -0.248 31.384 31.700 -0.113 0.000 0.838 274 P HA 0.185 nan 4.420 nan 0.000 0.272 274 P C -0.110 177.018 177.300 -0.287 0.000 1.230 274 P CA -0.399 62.338 63.100 -0.605 0.000 0.788 274 P CB 0.440 31.675 31.700 -0.775 0.000 0.949 275 R N 1.634 122.002 120.500 -0.220 0.000 2.480 275 R HA 0.223 4.563 4.340 0.000 0.000 0.303 275 R C 0.867 177.048 176.300 -0.199 0.000 0.985 275 R CA 0.655 56.634 56.100 -0.201 0.000 1.051 275 R CB -0.693 29.390 30.300 -0.361 0.000 0.935 275 R HN 0.557 nan 8.270 nan 0.000 0.410 276 A N 4.257 126.985 122.820 -0.153 0.000 2.169 276 A HA 0.201 4.521 4.320 0.000 0.000 0.210 276 A C 0.108 177.621 177.584 -0.117 0.000 1.168 276 A CA 0.583 52.547 52.037 -0.121 0.000 0.813 276 A CB 0.171 19.113 19.000 -0.096 0.000 0.861 276 A HN 0.549 nan 8.150 nan 0.000 0.481 277 V N -4.066 115.769 119.914 -0.131 0.000 3.001 277 V HA 0.857 4.978 4.120 0.000 0.000 0.314 277 V C 0.226 176.244 176.094 -0.126 0.000 1.099 277 V CA -1.173 61.065 62.300 -0.103 0.000 0.989 277 V CB 0.841 32.615 31.823 -0.082 0.000 1.040 277 V HN 0.743 nan 8.190 nan 0.000 0.434 278 A N 2.033 124.815 122.820 -0.064 0.000 2.584 278 A HA 0.302 4.622 4.320 0.000 0.000 0.239 278 A C -0.241 177.371 177.584 0.047 0.000 1.043 278 A CA 0.315 52.340 52.037 -0.020 0.000 0.756 278 A CB -0.768 18.258 19.000 0.044 0.000 0.963 278 A HN 0.865 nan 8.150 nan 0.000 0.511 279 Y N 0.615 120.995 120.300 0.134 0.000 2.702 279 Y HA 0.183 4.733 4.550 0.000 0.000 0.336 279 Y C 0.178 176.217 175.900 0.231 0.000 1.235 279 Y CA 1.505 59.701 58.100 0.160 0.000 1.492 279 Y CB 0.246 38.775 38.460 0.115 0.000 1.308 279 Y HN 0.583 nan 8.280 nan 0.000 0.589 280 Y N 2.428 122.880 120.300 0.254 0.000 2.563 280 Y HA 0.542 5.092 4.550 0.000 0.000 0.351 280 Y C 0.029 175.999 175.900 0.117 0.000 1.087 280 Y CA -0.349 57.843 58.100 0.153 0.000 1.272 280 Y CB 0.547 39.085 38.460 0.130 0.000 1.095 280 Y HN 0.830 nan 8.280 nan 0.000 0.620 281 G N 5.078 113.817 108.800 -0.101 0.000 2.685 281 G HA2 -0.180 3.780 3.960 0.000 0.000 0.387 281 G HA3 -0.180 3.780 3.960 0.000 0.000 0.387 281 G C -2.257 172.583 174.900 -0.101 0.000 1.324 281 G CA -0.500 44.484 45.100 -0.192 0.000 0.878 281 G HN 0.307 nan 8.290 nan 0.000 0.527 282 P HA 0.203 nan 4.420 nan 0.000 0.237 282 P C 1.283 178.523 177.300 -0.099 0.000 1.178 282 P CA 1.805 64.823 63.100 -0.136 0.000 0.766 282 P CB 0.087 31.698 31.700 -0.149 0.000 0.876 283 G N -0.027 108.745 108.800 -0.047 0.000 2.828 283 G HA2 0.344 4.304 3.960 0.000 0.000 0.244 283 G HA3 0.344 4.304 3.960 0.000 0.000 0.244 283 G C 0.698 175.674 174.900 0.125 0.000 1.365 283 G CA -0.062 45.049 45.100 0.018 0.000 1.041 283 G HN -0.047 nan 8.290 nan 0.000 0.560 284 V N -1.869 118.145 119.914 0.166 0.000 3.623 284 V HA 0.161 4.281 4.120 0.000 0.000 0.271 284 V C 0.019 176.176 176.094 0.104 0.000 1.248 284 V CA -0.191 62.237 62.300 0.212 0.000 1.156 284 V CB -1.002 30.957 31.823 0.226 0.000 0.870 284 V HN 0.321 nan 8.190 nan 0.000 0.453 285 D N 2.394 122.822 120.400 0.047 0.000 2.472 285 D HA 0.177 4.817 4.640 0.000 0.000 0.237 285 D C -0.504 175.907 176.300 0.186 0.000 1.141 285 D CA 0.760 54.745 54.000 -0.024 0.000 0.875 285 D CB 0.586 41.404 40.800 0.030 0.000 1.192 285 D HN 0.654 nan 8.370 nan 0.000 0.450 286 Y N -1.237 119.237 120.300 0.290 0.000 2.462 286 Y HA 0.441 4.991 4.550 0.000 0.000 0.346 286 Y C -0.036 175.902 175.900 0.065 0.000 0.976 286 Y CA -1.530 56.690 58.100 0.199 0.000 1.044 286 Y CB 1.027 39.535 38.460 0.081 0.000 1.230 286 Y HN 0.104 nan 8.280 nan 0.000 0.455 287 K N 2.076 122.498 120.400 0.036 0.000 2.143 287 K HA 0.188 4.508 4.320 0.000 0.000 0.272 287 K C -0.616 175.928 176.600 -0.094 0.000 1.001 287 K CA -0.639 55.467 56.287 -0.301 0.000 0.915 287 K CB 0.845 32.866 32.500 -0.798 0.000 1.047 287 K HN 0.882 nan 8.250 nan 0.000 0.458 288 D N 1.916 122.268 120.400 -0.080 0.000 2.478 288 D HA 0.032 4.672 4.640 0.000 0.000 0.234 288 D C 0.959 177.220 176.300 -0.065 0.000 1.154 288 D CA 2.104 56.076 54.000 -0.047 0.000 0.874 288 D CB 0.445 41.223 40.800 -0.036 0.000 1.198 288 D HN 0.801 nan 8.370 nan 0.000 0.455 289 G N 1.930 110.698 108.800 -0.054 0.000 2.184 289 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 289 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 289 G C 0.817 175.684 174.900 -0.054 0.000 0.975 289 G CA 1.161 46.231 45.100 -0.051 0.000 0.642 289 G HN 0.811 nan 8.290 nan 0.000 0.536 290 T N -1.883 112.633 114.554 -0.063 0.000 3.084 290 T HA 0.532 4.882 4.350 0.000 0.000 0.270 290 T C 1.737 176.390 174.700 -0.078 0.000 1.008 290 T CA 0.445 62.511 62.100 -0.057 0.000 0.900 290 T CB -0.003 68.840 68.868 -0.041 0.000 1.084 290 T HN 0.335 nan 8.240 nan 0.000 0.538 291 L N 2.132 123.291 121.223 -0.106 0.000 2.611 291 L HA 0.273 4.613 4.340 0.000 0.000 0.229 291 L C 1.062 177.857 176.870 -0.125 0.000 1.137 291 L CA 0.134 54.880 54.840 -0.157 0.000 0.901 291 L CB -0.377 41.547 42.059 -0.225 0.000 1.098 291 L HN 0.394 nan 8.230 nan 0.000 0.456 292 T N -3.746 110.756 114.554 -0.088 0.000 3.375 292 T HA 0.327 4.677 4.350 0.000 0.000 0.363 292 T C -1.361 173.304 174.700 -0.058 0.000 1.837 292 T CA -1.246 60.812 62.100 -0.071 0.000 1.445 292 T CB 0.571 69.405 68.868 -0.057 0.000 1.089 292 T HN -0.053 nan 8.240 nan 0.000 0.722 293 P HA 0.087 nan 4.420 nan 0.000 0.214 293 P C 0.708 177.984 177.300 -0.040 0.000 1.162 293 P CA 0.385 63.454 63.100 -0.051 0.000 0.874 293 P CB 0.121 31.786 31.700 -0.058 0.000 0.784 294 L N 0.406 121.604 121.223 -0.041 0.000 2.467 294 L HA 0.137 4.477 4.340 0.000 0.000 0.270 294 L C 0.982 177.836 176.870 -0.028 0.000 1.205 294 L CA -0.095 54.726 54.840 -0.032 0.000 0.828 294 L CB 0.063 42.102 42.059 -0.033 0.000 1.101 294 L HN 0.114 nan 8.230 nan 0.000 0.479 295 S N -0.293 115.394 115.700 -0.022 0.000 2.664 295 S HA 0.412 4.883 4.470 0.000 0.000 0.304 295 S C -0.183 174.406 174.600 -0.018 0.000 1.099 295 S CA -0.887 57.302 58.200 -0.019 0.000 1.003 295 S CB 1.559 64.750 63.200 -0.014 0.000 1.092 295 S HN 0.552 nan 8.310 nan 0.000 0.525 296 T N 2.137 116.680 114.554 -0.017 0.000 2.905 296 T HA 0.299 4.649 4.350 0.000 0.000 0.299 296 T C -0.116 174.575 174.700 -0.015 0.000 1.024 296 T CA 0.410 62.500 62.100 -0.017 0.000 1.151 296 T CB -0.302 68.557 68.868 -0.015 0.000 0.987 296 T HN 0.707 nan 8.240 nan 0.000 0.535 297 K N 2.727 123.117 120.400 -0.018 0.000 2.610 297 K HA 0.157 4.477 4.320 0.000 0.000 0.274 297 K C -1.692 174.891 176.600 -0.027 0.000 1.049 297 K CA -0.456 55.820 56.287 -0.018 0.000 0.945 297 K CB 0.898 33.389 32.500 -0.015 0.000 1.313 297 K HN 0.403 nan 8.250 nan 0.000 0.463 298 D N 4.047 124.429 120.400 -0.031 0.000 2.414 298 D HA -0.012 4.628 4.640 0.000 0.000 0.242 298 D C 1.359 177.624 176.300 -0.059 0.000 1.129 298 D CA -0.201 53.775 54.000 -0.040 0.000 0.885 298 D CB 1.163 41.940 40.800 -0.038 0.000 1.198 298 D HN 0.468 nan 8.370 nan 0.000 0.437 299 L N 2.943 124.131 121.223 -0.058 0.000 2.064 299 L HA -0.233 4.107 4.340 0.000 0.000 0.216 299 L C 1.850 178.653 176.870 -0.112 0.000 1.077 299 L CA 2.068 56.865 54.840 -0.072 0.000 0.766 299 L CB -0.843 41.181 42.059 -0.058 0.000 0.890 299 L HN 0.597 nan 8.230 nan 0.000 0.435 300 T N -4.689 109.792 114.554 -0.121 0.000 3.269 300 T HA 0.244 4.594 4.350 0.000 0.000 0.269 300 T C 0.366 174.932 174.700 -0.224 0.000 0.993 300 T CA -0.284 61.706 62.100 -0.183 0.000 0.909 300 T CB -0.534 68.255 68.868 -0.130 0.000 1.115 300 T HN 0.141 nan 8.240 nan 0.000 0.543 301 T N 2.385 116.826 114.554 -0.188 0.000 2.772 301 T HA 0.499 4.849 4.350 0.000 0.000 0.288 301 T C -0.545 174.072 174.700 -0.138 0.000 0.994 301 T CA -0.478 61.542 62.100 -0.132 0.000 0.951 301 T CB 0.479 69.318 68.868 -0.047 0.000 0.933 301 T HN 0.241 nan 8.240 nan 0.000 0.447 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758