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 2h2s_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.028 0.000 1.182 2 V CA 0.000 62.306 62.300 0.009 0.000 1.235 2 V CB 0.000 31.582 31.823 -0.401 0.000 1.184 3 R N 3.617 124.206 120.500 0.149 0.000 2.670 3 R HA 0.871 5.214 4.340 0.006 0.000 0.289 3 R C -1.547 174.844 176.300 0.151 0.000 0.965 3 R CA -0.983 55.181 56.100 0.107 0.000 0.899 3 R CB 2.192 32.539 30.300 0.078 0.000 1.173 3 R HN 0.842 nan 8.270 nan 0.000 0.456 4 L N 5.607 126.895 121.223 0.108 0.000 2.345 4 L HA 0.403 4.747 4.340 0.006 0.000 0.274 4 L C -1.002 175.916 176.870 0.079 0.000 0.999 4 L CA -0.903 53.999 54.840 0.103 0.000 0.849 4 L CB 1.605 43.713 42.059 0.080 0.000 1.220 4 L HN 0.396 nan 8.230 nan 0.000 0.422 5 L N 4.875 126.134 121.223 0.062 0.000 2.296 5 L HA 0.472 4.815 4.340 0.006 0.000 0.286 5 L C -0.204 176.707 176.870 0.068 0.000 1.023 5 L CA 0.074 54.952 54.840 0.063 0.000 0.812 5 L CB 1.302 43.389 42.059 0.047 0.000 1.223 5 L HN 0.556 nan 8.230 nan 0.000 0.421 6 E N 3.176 123.440 120.200 0.106 0.000 2.238 6 E HA 0.735 5.089 4.350 0.006 0.000 0.267 6 E C -1.163 175.524 176.600 0.145 0.000 0.887 6 E CA -0.787 55.706 56.400 0.155 0.000 0.769 6 E CB 1.746 31.582 29.700 0.226 0.000 1.187 6 E HN 0.570 nan 8.360 nan 0.000 0.416 7 S N 0.173 115.963 115.700 0.150 0.000 2.806 7 S HA 0.781 5.255 4.470 0.006 0.000 0.306 7 S C 0.847 175.506 174.600 0.099 0.000 1.167 7 S CA -0.308 57.956 58.200 0.107 0.000 0.847 7 S CB 1.281 64.531 63.200 0.083 0.000 1.216 7 S HN 1.151 nan 8.310 nan 0.000 0.532 8 G N -0.522 108.313 108.800 0.059 0.000 2.217 8 G HA2 -0.046 3.917 3.960 0.006 0.000 0.246 8 G HA3 -0.046 3.917 3.960 0.006 0.000 0.246 8 G C 0.636 175.531 174.900 -0.008 0.000 0.990 8 G CA 0.110 45.225 45.100 0.025 0.000 0.627 8 G HN 1.521 nan 8.290 nan 0.000 0.522 9 G N 0.047 108.852 108.800 0.008 0.000 2.491 9 G HA2 0.667 4.630 3.960 0.006 0.000 0.238 9 G HA3 0.667 4.630 3.960 0.006 0.000 0.238 9 G C 0.608 175.506 174.900 -0.003 0.000 1.277 9 G CA 1.083 46.178 45.100 -0.008 0.000 0.851 9 G HN 1.638 nan 8.290 nan 0.000 0.573 10 G N -0.329 108.466 108.800 -0.009 0.000 2.435 10 G HA2 0.477 4.441 3.960 0.006 0.000 0.296 10 G HA3 0.477 4.441 3.960 0.006 0.000 0.296 10 G C -1.772 173.134 174.900 0.009 0.000 1.240 10 G CA -0.661 44.440 45.100 0.002 0.000 0.872 10 G HN 0.988 nan 8.290 nan 0.000 0.480 11 L N 0.860 122.097 121.223 0.023 0.000 2.322 11 L HA 0.849 5.193 4.340 0.006 0.000 0.279 11 L C 0.143 177.043 176.870 0.051 0.000 1.036 11 L CA -0.831 54.042 54.840 0.056 0.000 0.807 11 L CB 1.544 43.662 42.059 0.099 0.000 1.226 11 L HN 1.219 nan 8.230 nan 0.000 0.433 12 V N 1.458 121.408 119.914 0.061 0.000 3.087 12 V HA 0.590 4.714 4.120 0.006 0.000 0.306 12 V C -1.004 175.117 176.094 0.045 0.000 1.187 12 V CA -0.995 61.325 62.300 0.035 0.000 0.999 12 V CB 1.893 33.718 31.823 0.004 0.000 1.049 12 V HN 0.744 nan 8.190 nan 0.000 0.431 13 Q N 1.458 121.272 119.800 0.024 0.000 2.314 13 Q HA 0.418 4.762 4.340 0.006 0.000 0.258 13 Q C -2.590 173.415 176.000 0.008 0.000 0.954 13 Q CA -1.660 54.154 55.803 0.018 0.000 0.890 13 Q CB 0.857 29.598 28.738 0.004 0.000 1.210 13 Q HN 0.550 nan 8.270 nan 0.000 0.410 14 P HA 0.013 nan 4.420 nan 0.000 0.268 14 P C 0.709 178.001 177.300 -0.013 0.000 1.204 14 P CA 1.031 64.132 63.100 0.001 0.000 0.768 14 P CB 0.504 32.206 31.700 0.003 0.000 0.842 15 G N 1.672 110.458 108.800 -0.023 0.000 2.308 15 G HA2 -0.192 3.771 3.960 0.006 0.000 0.221 15 G HA3 -0.192 3.771 3.960 0.006 0.000 0.221 15 G C 0.825 175.701 174.900 -0.040 0.000 1.032 15 G CA -0.033 45.047 45.100 -0.033 0.000 0.623 15 G HN 0.857 nan 8.290 nan 0.000 0.506 16 G N -0.188 108.593 108.800 -0.032 0.000 2.332 16 G HA2 0.443 4.406 3.960 0.006 0.000 0.311 16 G HA3 0.443 4.406 3.960 0.006 0.000 0.311 16 G C 0.168 175.036 174.900 -0.054 0.000 1.392 16 G CA 1.200 46.278 45.100 -0.037 0.000 1.110 16 G HN 1.468 nan 8.290 nan 0.000 0.594 17 S N -0.424 115.241 115.700 -0.058 0.000 2.481 17 S HA 0.284 4.758 4.470 0.006 0.000 0.262 17 S C -0.374 174.180 174.600 -0.077 0.000 1.061 17 S CA -0.670 57.484 58.200 -0.077 0.000 1.039 17 S CB 0.481 63.634 63.200 -0.079 0.000 1.170 17 S HN 0.836 nan 8.310 nan 0.000 0.437 18 L N 0.647 121.814 121.223 -0.092 0.000 2.365 18 L HA 0.812 5.155 4.340 0.006 0.000 0.267 18 L C -0.525 176.275 176.870 -0.117 0.000 1.033 18 L CA -0.811 53.972 54.840 -0.095 0.000 0.802 18 L CB 1.555 43.555 42.059 -0.099 0.000 1.267 18 L HN 0.544 nan 8.230 nan 0.000 0.457 19 K N 2.041 122.381 120.400 -0.099 0.000 2.463 19 K HA 0.608 4.932 4.320 0.006 0.000 0.255 19 K C -1.511 175.045 176.600 -0.073 0.000 0.942 19 K CA -0.630 55.601 56.287 -0.093 0.000 0.814 19 K CB 1.776 34.241 32.500 -0.058 0.000 1.122 19 K HN 0.721 nan 8.250 nan 0.000 0.425 20 L N 2.349 123.486 121.223 -0.143 0.000 2.334 20 L HA 0.499 4.843 4.340 0.006 0.000 0.275 20 L C -0.201 176.741 176.870 0.121 0.000 1.036 20 L CA -0.885 53.905 54.840 -0.085 0.000 0.807 20 L CB 1.927 43.810 42.059 -0.294 0.000 1.231 20 L HN 0.624 nan 8.230 nan 0.000 0.438 21 S N 0.446 116.306 115.700 0.265 0.000 2.566 21 S HA 0.487 4.961 4.470 0.006 0.000 0.298 21 S C -1.168 173.609 174.600 0.296 0.000 1.083 21 S CA -0.526 57.853 58.200 0.300 0.000 0.978 21 S CB 2.195 65.534 63.200 0.232 0.000 1.073 21 S HN 0.689 nan 8.310 nan 0.000 0.491 22 c N 2.908 121.578 118.600 0.116 0.000 2.346 22 c HA 0.807 5.380 4.570 0.006 0.000 0.326 22 c C -0.031 173.992 174.090 -0.112 0.000 1.224 22 c CA -0.437 55.890 56.329 -0.004 0.000 1.408 22 c CB -0.853 41.557 42.510 -0.167 0.000 2.089 22 c HN 0.928 nan 8.230 nan 0.000 0.456 23 A N 4.862 127.640 122.820 -0.069 0.000 2.253 23 A HA 0.745 5.069 4.320 0.006 0.000 0.316 23 A C 0.191 177.721 177.584 -0.090 0.000 1.327 23 A CA -0.084 51.884 52.037 -0.115 0.000 0.917 23 A CB 0.423 19.386 19.000 -0.062 0.000 1.162 23 A HN 1.582 nan 8.150 nan 0.000 0.535 24 A N 3.110 125.820 122.820 -0.182 0.000 2.269 24 A HA 0.632 4.956 4.320 0.006 0.000 0.302 24 A C 0.434 177.921 177.584 -0.161 0.000 1.266 24 A CA 0.009 51.974 52.037 -0.119 0.000 0.894 24 A CB 0.003 18.899 19.000 -0.172 0.000 1.147 24 A HN 1.609 nan 8.150 nan 0.000 0.537 25 S N 1.703 117.410 115.700 0.012 0.000 2.519 25 S HA 0.742 5.215 4.470 0.006 0.000 0.309 25 S C 0.498 175.207 174.600 0.181 0.000 1.100 25 S CA 0.008 58.223 58.200 0.026 0.000 1.059 25 S CB 1.349 64.568 63.200 0.032 0.000 1.008 25 S HN 2.372 nan 8.310 nan 0.000 0.478 26 G N 1.248 110.146 108.800 0.163 0.000 2.205 26 G HA2 0.032 3.995 3.960 0.006 0.000 0.180 26 G HA3 0.032 3.995 3.960 0.006 0.000 0.180 26 G C -0.338 174.828 174.900 0.444 0.000 1.004 26 G CA 0.047 45.317 45.100 0.283 0.000 0.670 26 G HN 1.801 nan 8.290 nan 0.000 0.496 27 F N -1.065 118.902 119.950 0.027 0.000 2.725 27 F HA 0.639 5.169 4.527 0.005 0.000 0.309 27 F C -0.807 175.063 175.800 0.117 0.000 1.132 27 F CA -2.156 55.876 58.000 0.054 0.000 0.957 27 F CB 0.449 39.448 39.000 -0.001 0.000 1.286 27 F HN -0.013 nan 8.300 nan 0.000 0.440 28 D N 2.108 122.645 120.400 0.229 0.000 2.376 28 D HA -0.044 4.599 4.640 0.006 0.000 0.278 28 D C 0.957 177.351 176.300 0.157 0.000 1.384 28 D CA 0.583 54.664 54.000 0.135 0.000 1.033 28 D CB -0.017 40.862 40.800 0.131 0.000 1.102 28 D HN 0.579 nan 8.370 nan 0.000 0.530 29 Y N 3.230 123.422 120.300 -0.181 0.000 2.151 29 Y HA -0.258 4.294 4.550 0.005 0.000 0.284 29 Y C 1.355 177.285 175.900 0.049 0.000 1.166 29 Y CA 1.358 59.319 58.100 -0.230 0.000 1.163 29 Y CB -0.300 37.989 38.460 -0.285 0.000 0.974 29 Y HN 0.325 nan 8.280 nan 0.000 0.511 30 S N -0.224 115.499 115.700 0.039 0.000 2.592 30 S HA -0.032 4.442 4.470 0.006 0.000 0.247 30 S C 1.259 175.853 174.600 -0.011 0.000 1.322 30 S CA 0.227 58.415 58.200 -0.021 0.000 0.973 30 S CB 0.019 63.227 63.200 0.014 0.000 0.971 30 S HN 0.499 nan 8.310 nan 0.000 0.545 31 R N -0.985 119.487 120.500 -0.046 0.000 4.119 31 R HA -0.281 4.062 4.340 0.006 0.000 0.421 31 R C -0.850 175.363 176.300 -0.146 0.000 0.954 31 R CA 1.531 57.570 56.100 -0.102 0.000 1.727 31 R CB -1.443 28.745 30.300 -0.187 0.000 2.374 31 R HN 0.619 nan 8.270 nan 0.000 0.515 32 Y N -1.466 118.855 120.300 0.035 0.000 2.488 32 Y HA 0.403 4.957 4.550 0.005 0.000 0.325 32 Y C 0.219 176.157 175.900 0.063 0.000 1.204 32 Y CA -0.857 57.320 58.100 0.128 0.000 1.229 32 Y CB 0.790 39.286 38.460 0.061 0.000 1.274 32 Y HN 0.014 nan 8.280 nan 0.000 0.493 33 W N 2.249 123.720 121.300 0.285 0.000 2.639 33 W HA 0.661 5.325 4.660 0.006 0.000 0.347 33 W C -1.017 175.560 176.519 0.096 0.000 1.067 33 W CA -0.752 56.675 57.345 0.135 0.000 1.218 33 W CB 1.289 30.830 29.460 0.136 0.000 1.393 33 W HN 0.052 nan 8.180 nan 0.000 0.557 34 M N 2.210 121.929 119.600 0.199 0.000 2.501 34 M HA 0.524 5.007 4.480 0.006 0.000 0.293 34 M C -0.452 175.913 176.300 0.108 0.000 1.192 34 M CA -0.862 54.490 55.300 0.086 0.000 0.886 34 M CB 1.643 34.236 32.600 -0.011 0.000 1.710 34 M HN 0.484 nan 8.290 nan 0.000 0.457 35 S N 0.274 115.985 115.700 0.018 0.000 2.607 35 S HA 0.809 5.283 4.470 0.006 0.000 0.273 35 S C -2.209 172.284 174.600 -0.179 0.000 1.148 35 S CA -0.845 57.409 58.200 0.090 0.000 0.833 35 S CB 1.617 65.120 63.200 0.504 0.000 1.130 35 S HN 0.649 nan 8.310 nan 0.000 0.470 36 W N 0.875 122.139 121.300 -0.060 0.000 2.529 36 W HA 0.711 5.374 4.660 0.005 0.000 0.321 36 W C -0.801 175.611 176.519 -0.178 0.000 1.047 36 W CA -0.602 56.692 57.345 -0.085 0.000 1.216 36 W CB 1.817 31.239 29.460 -0.062 0.000 1.357 36 W HN 0.598 nan 8.180 nan 0.000 0.489 37 V N 4.088 124.039 119.914 0.061 0.000 2.769 37 V HA 0.679 4.803 4.120 0.006 0.000 0.312 37 V C -0.251 175.889 176.094 0.076 0.000 1.061 37 V CA -1.349 60.949 62.300 -0.005 0.000 0.931 37 V CB 2.041 33.743 31.823 -0.202 0.000 1.010 37 V HN 0.574 nan 8.190 nan 0.000 0.433 38 R N 2.992 123.470 120.500 -0.037 0.000 2.725 38 R HA 0.736 5.080 4.340 0.006 0.000 0.277 38 R C -1.278 174.964 176.300 -0.097 0.000 0.987 38 R CA -0.843 55.114 56.100 -0.239 0.000 0.901 38 R CB 2.204 32.030 30.300 -0.789 0.000 1.207 38 R HN 0.668 nan 8.270 nan 0.000 0.463 39 Q N 2.705 122.439 119.800 -0.111 0.000 2.327 39 Q HA 0.508 4.852 4.340 0.006 0.000 0.270 39 Q C -1.033 174.936 176.000 -0.052 0.000 1.022 39 Q CA -0.628 55.173 55.803 -0.004 0.000 0.773 39 Q CB 2.071 30.884 28.738 0.126 0.000 1.251 39 Q HN 0.839 nan 8.270 nan 0.000 0.457 40 A N 4.806 127.614 122.820 -0.019 0.000 2.406 40 A HA 0.350 4.673 4.320 0.006 0.000 0.243 40 A C -2.130 175.467 177.584 0.022 0.000 1.082 40 A CA -1.115 50.924 52.037 0.003 0.000 0.786 40 A CB -0.338 18.677 19.000 0.024 0.000 1.029 40 A HN 0.685 nan 8.150 nan 0.000 0.495 41 P HA 0.112 nan 4.420 nan 0.000 0.225 41 P C 0.586 177.912 177.300 0.043 0.000 1.054 41 P CA 2.176 65.303 63.100 0.044 0.000 1.244 41 P CB -0.549 31.189 31.700 0.062 0.000 1.310 42 G N 1.757 110.580 108.800 0.039 0.000 2.385 42 G HA2 -0.253 3.710 3.960 0.006 0.000 0.294 42 G HA3 -0.253 3.710 3.960 0.006 0.000 0.294 42 G C -0.186 174.737 174.900 0.038 0.000 1.070 42 G CA -0.189 44.934 45.100 0.039 0.000 1.172 42 G HN 0.492 nan 8.290 nan 0.000 0.516 43 K N -1.150 119.274 120.400 0.040 0.000 2.556 43 K HA 0.629 4.952 4.320 0.006 0.000 0.289 43 K C 0.785 177.413 176.600 0.046 0.000 1.040 43 K CA -0.617 55.694 56.287 0.040 0.000 0.894 43 K CB 0.851 33.374 32.500 0.040 0.000 1.547 43 K HN 0.629 nan 8.250 nan 0.000 0.417 44 G N 0.848 109.677 108.800 0.047 0.000 2.630 44 G HA2 0.244 4.207 3.960 0.006 0.000 0.236 44 G HA3 0.244 4.207 3.960 0.006 0.000 0.236 44 G C -0.246 174.697 174.900 0.071 0.000 1.248 44 G CA -0.342 44.792 45.100 0.056 0.000 0.844 44 G HN 0.296 nan 8.290 nan 0.000 0.588 45 L N 1.186 122.464 121.223 0.092 0.000 2.326 45 L HA 0.434 4.777 4.340 0.006 0.000 0.278 45 L C 0.163 177.101 176.870 0.114 0.000 1.092 45 L CA -0.591 54.326 54.840 0.129 0.000 0.810 45 L CB 1.063 43.232 42.059 0.183 0.000 1.153 45 L HN 0.249 nan 8.230 nan 0.000 0.439 46 K N 2.145 122.604 120.400 0.098 0.000 2.422 46 K HA 0.238 4.561 4.320 0.006 0.000 0.251 46 K C -1.373 175.306 176.600 0.132 0.000 0.933 46 K CA -0.575 55.781 56.287 0.115 0.000 0.798 46 K CB 2.328 34.876 32.500 0.080 0.000 1.238 46 K HN 0.467 nan 8.250 nan 0.000 0.428 47 W N 5.631 126.918 121.300 -0.021 0.000 2.387 47 W HA 0.161 4.824 4.660 0.005 0.000 0.310 47 W C 0.549 177.059 176.519 -0.014 0.000 1.181 47 W CA -0.599 56.730 57.345 -0.027 0.000 1.333 47 W CB 0.271 29.762 29.460 0.051 0.000 1.286 47 W HN 0.502 nan 8.180 nan 0.000 0.455 48 I N 4.653 124.925 120.570 -0.496 0.000 2.193 48 I HA 0.156 4.329 4.170 0.006 0.000 0.240 48 I C 1.439 176.959 176.117 -0.994 0.000 1.084 48 I CA 1.569 62.465 61.300 -0.674 0.000 1.365 48 I CB -1.651 36.016 38.000 -0.556 0.000 1.064 48 I HN 0.522 nan 8.210 nan 0.000 0.410 49 G N 0.280 108.305 108.800 -1.292 0.000 2.356 49 G HA2 0.462 4.425 3.960 0.006 0.000 0.294 49 G HA3 0.462 4.425 3.960 0.006 0.000 0.294 49 G C -1.552 173.028 174.900 -0.533 0.000 1.423 49 G CA -0.549 43.776 45.100 -1.293 0.000 0.806 49 G HN 0.286 nan 8.290 nan 0.000 0.527 50 E N -1.596 118.532 120.200 -0.120 0.000 2.393 50 E HA 0.764 5.117 4.350 0.006 0.000 0.273 50 E C -1.667 174.993 176.600 0.101 0.000 0.918 50 E CA -1.090 55.461 56.400 0.251 0.000 0.773 50 E CB 3.036 33.111 29.700 0.624 0.000 1.275 50 E HN 0.933 nan 8.360 nan 0.000 0.451 51 I N 2.176 122.811 120.570 0.107 0.000 2.610 51 I HA 0.257 4.431 4.170 0.006 0.000 0.289 51 I C -1.127 174.802 176.117 -0.313 0.000 1.163 51 I CA -0.576 60.678 61.300 -0.075 0.000 1.044 51 I CB 1.590 39.576 38.000 -0.023 0.000 1.251 51 I HN 0.776 nan 8.210 nan 0.000 0.424 52 N N 7.679 125.897 118.700 -0.803 0.000 2.294 52 N HA 0.413 5.156 4.740 0.006 0.000 0.275 52 N C -2.376 172.713 175.510 -0.702 0.000 1.291 52 N CA -0.908 51.265 53.050 -1.461 0.000 0.933 52 N CB -0.575 36.673 38.487 -2.065 0.000 1.096 52 N HN 0.306 nan 8.380 nan 0.000 0.525 53 P HA -0.066 nan 4.420 nan 0.000 0.209 53 P C 1.254 178.448 177.300 -0.176 0.000 1.203 53 P CA 1.546 64.475 63.100 -0.285 0.000 0.916 53 P CB -0.255 31.326 31.700 -0.199 0.000 0.763 54 V N -2.716 117.104 119.914 -0.156 0.000 3.485 54 V HA -0.095 4.029 4.120 0.006 0.000 0.273 54 V C 0.503 176.545 176.094 -0.087 0.000 1.243 54 V CA 1.108 63.355 62.300 -0.089 0.000 1.201 54 V CB -2.329 29.456 31.823 -0.064 0.000 0.927 54 V HN 0.181 nan 8.190 nan 0.000 0.540 55 S N 0.080 115.705 115.700 -0.125 0.000 3.214 55 S HA -0.256 4.218 4.470 0.006 0.000 0.342 55 S C 1.307 175.865 174.600 -0.071 0.000 1.204 55 S CA 1.406 59.553 58.200 -0.089 0.000 0.984 55 S CB -2.098 61.094 63.200 -0.014 0.000 0.975 55 S HN 1.363 nan 8.310 nan 0.000 0.607 56 S N -1.155 114.490 115.700 -0.091 0.000 2.631 56 S HA 0.348 4.822 4.470 0.006 0.000 0.217 56 S C 0.347 174.923 174.600 -0.039 0.000 0.958 56 S CA -0.044 58.128 58.200 -0.047 0.000 0.920 56 S CB 0.326 63.507 63.200 -0.032 0.000 0.776 56 S HN 0.408 nan 8.310 nan 0.000 0.517 57 T N 2.438 116.941 114.554 -0.085 0.000 3.143 57 T HA 0.532 4.886 4.350 0.006 0.000 0.312 57 T C -0.935 173.737 174.700 -0.046 0.000 0.986 57 T CA -0.427 61.653 62.100 -0.033 0.000 1.024 57 T CB 1.018 69.894 68.868 0.013 0.000 1.030 57 T HN 0.250 nan 8.240 nan 0.000 0.448 58 I N 3.672 124.242 120.570 0.000 0.000 2.533 58 I HA 0.520 4.694 4.170 0.006 0.000 0.290 58 I C -0.845 175.221 176.117 -0.086 0.000 1.056 58 I CA -1.026 60.221 61.300 -0.088 0.000 1.057 58 I CB 2.094 40.047 38.000 -0.079 0.000 1.240 58 I HN 0.447 nan 8.210 nan 0.000 0.423 59 N N 5.347 123.926 118.700 -0.202 0.000 2.225 59 N HA 0.580 5.323 4.740 0.006 0.000 0.298 59 N C -1.602 173.717 175.510 -0.319 0.000 1.076 59 N CA -0.625 52.411 53.050 -0.023 0.000 0.792 59 N CB 2.477 41.117 38.487 0.254 0.000 1.498 59 N HN 0.369 nan 8.380 nan 0.000 0.474 60 Y N -0.896 119.414 120.300 0.017 0.000 2.545 60 Y HA 0.351 4.903 4.550 0.003 0.000 0.348 60 Y C 1.049 176.930 175.900 -0.032 0.000 1.002 60 Y CA -0.876 57.121 58.100 -0.170 0.000 1.039 60 Y CB 1.308 39.752 38.460 -0.026 0.000 1.271 60 Y HN 0.362 nan 8.280 nan 0.000 0.467 61 T N 2.439 117.004 114.554 0.019 0.000 2.855 61 T HA 0.136 4.490 4.350 0.006 0.000 0.322 61 T C -2.487 172.353 174.700 0.234 0.000 1.088 61 T CA -0.967 61.275 62.100 0.236 0.000 1.104 61 T CB 0.124 69.099 68.868 0.179 0.000 0.996 61 T HN 0.315 nan 8.240 nan 0.000 0.549 62 P HA 0.239 nan 4.420 nan 0.000 0.257 62 P C -1.174 176.226 177.300 0.165 0.000 1.189 62 P CA 0.440 63.645 63.100 0.175 0.000 0.780 62 P CB 0.308 32.097 31.700 0.148 0.000 0.772 63 S N 2.935 118.723 115.700 0.146 0.000 2.602 63 S HA 0.185 4.658 4.470 0.006 0.000 0.301 63 S C -1.208 173.407 174.600 0.026 0.000 1.091 63 S CA -0.671 57.597 58.200 0.115 0.000 0.895 63 S CB 0.161 63.499 63.200 0.230 0.000 1.090 63 S HN 0.120 nan 8.310 nan 0.000 0.449 64 L N 4.272 125.484 121.223 -0.019 0.000 3.176 64 L HA -0.152 4.192 4.340 0.006 0.000 0.334 64 L C 1.281 178.087 176.870 -0.107 0.000 1.074 64 L CA 1.056 55.859 54.840 -0.061 0.000 0.865 64 L CB -0.795 41.216 42.059 -0.080 0.000 1.320 64 L HN 0.830 nan 8.230 nan 0.000 0.553 65 K N 2.286 122.635 120.400 -0.085 0.000 2.484 65 K HA -0.330 3.994 4.320 0.006 0.000 0.120 65 K C 1.086 177.570 176.600 -0.193 0.000 0.719 65 K CA 2.331 58.551 56.287 -0.112 0.000 0.821 65 K CB -0.836 31.616 32.500 -0.080 0.000 0.348 65 K HN 0.779 nan 8.250 nan 0.000 1.032 66 D N 0.564 120.859 120.400 -0.174 0.000 2.490 66 D HA -0.052 4.591 4.640 0.006 0.000 0.255 66 D C 1.116 177.254 176.300 -0.270 0.000 1.248 66 D CA 0.198 54.076 54.000 -0.204 0.000 0.887 66 D CB 0.043 40.760 40.800 -0.138 0.000 0.978 66 D HN 0.183 nan 8.370 nan 0.000 0.491 67 K N -0.174 120.020 120.400 -0.343 0.000 2.209 67 K HA -0.077 4.246 4.320 0.006 0.000 0.204 67 K C -0.358 175.689 176.600 -0.922 0.000 1.048 67 K CA 0.935 56.870 56.287 -0.586 0.000 0.940 67 K CB -0.074 32.079 32.500 -0.579 0.000 0.729 67 K HN 0.104 nan 8.250 nan 0.000 0.451 68 F N -0.432 119.371 119.950 -0.245 0.000 2.608 68 F HA 0.421 4.951 4.527 0.004 0.000 0.309 68 F C -0.575 175.087 175.800 -0.230 0.000 1.103 68 F CA -1.202 56.683 58.000 -0.191 0.000 0.954 68 F CB 1.714 40.671 39.000 -0.071 0.000 1.267 68 F HN -0.368 nan 8.300 nan 0.000 0.444 69 I N 4.563 125.232 120.570 0.164 0.000 2.466 69 I HA 0.370 4.543 4.170 0.006 0.000 0.279 69 I C -0.513 175.762 176.117 0.264 0.000 1.033 69 I CA -0.407 61.008 61.300 0.191 0.000 1.123 69 I CB 1.367 39.408 38.000 0.069 0.000 1.237 69 I HN 0.522 nan 8.210 nan 0.000 0.460 70 I N 5.712 126.535 120.570 0.423 0.000 2.385 70 I HA 0.403 4.576 4.170 0.006 0.000 0.294 70 I C 0.280 176.541 176.117 0.239 0.000 0.988 70 I CA 0.051 61.509 61.300 0.263 0.000 1.265 70 I CB 1.525 39.616 38.000 0.151 0.000 1.388 70 I HN 0.599 nan 8.210 nan 0.000 0.480 71 S N 6.119 121.991 115.700 0.287 0.000 2.607 71 S HA 0.727 5.201 4.470 0.006 0.000 0.273 71 S C -0.820 173.991 174.600 0.352 0.000 1.148 71 S CA -1.076 57.289 58.200 0.276 0.000 0.833 71 S CB 2.633 65.980 63.200 0.246 0.000 1.130 71 S HN 0.677 nan 8.310 nan 0.000 0.470 72 R N 0.197 120.868 120.500 0.284 0.000 2.604 72 R HA 0.451 4.795 4.340 0.006 0.000 0.281 72 R C -2.343 174.099 176.300 0.236 0.000 1.020 72 R CA -0.364 55.886 56.100 0.250 0.000 0.899 72 R CB 1.638 32.078 30.300 0.232 0.000 1.205 72 R HN 0.737 nan 8.270 nan 0.000 0.450 73 D N 2.709 123.226 120.400 0.195 0.000 2.473 73 D HA 0.167 4.811 4.640 0.006 0.000 0.226 73 D C -0.498 175.822 176.300 0.032 0.000 1.089 73 D CA -0.365 53.726 54.000 0.151 0.000 0.883 73 D CB 0.853 41.790 40.800 0.229 0.000 1.029 73 D HN 0.411 nan 8.370 nan 0.000 0.517 74 N N 2.392 121.147 118.700 0.092 0.000 2.581 74 N HA 0.084 4.828 4.740 0.006 0.000 0.230 74 N C 0.261 175.786 175.510 0.025 0.000 1.310 74 N CA 0.123 53.237 53.050 0.106 0.000 0.886 74 N CB 0.559 39.134 38.487 0.147 0.000 1.205 74 N HN 0.431 nan 8.380 nan 0.000 0.488 75 A N -0.775 122.035 122.820 -0.018 0.000 2.671 75 A HA 0.248 4.571 4.320 0.006 0.000 0.265 75 A C 1.120 178.674 177.584 -0.051 0.000 1.148 75 A CA -0.159 51.866 52.037 -0.020 0.000 0.977 75 A CB 0.679 19.682 19.000 0.005 0.000 1.242 75 A HN 0.102 nan 8.150 nan 0.000 0.591 76 K N -0.137 120.198 120.400 -0.109 0.000 2.608 76 K HA 0.123 4.446 4.320 0.006 0.000 0.209 76 K C -0.925 175.497 176.600 -0.298 0.000 1.369 76 K CA 0.002 56.208 56.287 -0.136 0.000 1.029 76 K CB 0.953 33.418 32.500 -0.057 0.000 1.139 76 K HN 0.094 nan 8.250 nan 0.000 0.623 77 D N 2.055 122.174 120.400 -0.468 0.000 2.697 77 D HA -0.131 4.513 4.640 0.006 0.000 0.235 77 D C -0.941 174.673 176.300 -1.144 0.000 1.167 77 D CA 1.417 54.771 54.000 -1.075 0.000 0.656 77 D CB -1.069 39.320 40.800 -0.685 0.000 1.025 77 D HN 0.126 nan 8.370 nan 0.000 0.419 78 T N 0.118 114.166 114.554 -0.843 0.000 2.893 78 T HA 0.642 4.995 4.350 0.006 0.000 0.291 78 T C -0.251 174.085 174.700 -0.607 0.000 1.028 78 T CA -0.755 60.957 62.100 -0.646 0.000 0.995 78 T CB 2.236 70.777 68.868 -0.545 0.000 1.051 78 T HN 0.118 nan 8.240 nan 0.000 0.470 79 L N 3.259 124.224 121.223 -0.430 0.000 2.333 79 L HA 0.662 5.005 4.340 0.006 0.000 0.280 79 L C -1.736 175.113 176.870 -0.035 0.000 1.004 79 L CA -0.506 54.260 54.840 -0.124 0.000 0.820 79 L CB 0.634 42.719 42.059 0.045 0.000 1.247 79 L HN 0.635 nan 8.230 nan 0.000 0.416 80 Y N 4.735 125.287 120.300 0.419 0.000 2.528 80 Y HA 0.725 5.278 4.550 0.006 0.000 0.335 80 Y C -0.730 175.241 175.900 0.118 0.000 1.093 80 Y CA -1.001 57.273 58.100 0.290 0.000 1.134 80 Y CB 1.841 40.371 38.460 0.116 0.000 1.253 80 Y HN 0.517 nan 8.280 nan 0.000 0.478 81 L N 2.025 123.158 121.223 -0.150 0.000 2.441 81 L HA 0.479 4.823 4.340 0.006 0.000 0.270 81 L C -1.396 175.323 176.870 -0.253 0.000 0.973 81 L CA -0.555 53.976 54.840 -0.516 0.000 0.842 81 L CB 1.876 43.050 42.059 -1.475 0.000 1.239 81 L HN 0.665 nan 8.230 nan 0.000 0.406 82 Q N 5.055 124.803 119.800 -0.087 0.000 2.340 82 Q HA 0.627 4.970 4.340 0.006 0.000 0.259 82 Q C -1.077 174.900 176.000 -0.038 0.000 0.964 82 Q CA -0.079 55.685 55.803 -0.065 0.000 0.900 82 Q CB 1.580 30.297 28.738 -0.034 0.000 1.228 82 Q HN 0.625 nan 8.270 nan 0.000 0.449 83 I N 1.461 121.978 120.570 -0.088 0.000 2.377 83 I HA 0.427 4.601 4.170 0.006 0.000 0.293 83 I C -0.116 175.904 176.117 -0.161 0.000 0.987 83 I CA -0.522 60.712 61.300 -0.109 0.000 1.185 83 I CB 1.817 39.762 38.000 -0.091 0.000 1.341 83 I HN 0.470 nan 8.210 nan 0.000 0.455 84 S N 4.267 119.828 115.700 -0.232 0.000 2.689 84 S HA 0.416 4.890 4.470 0.006 0.000 0.306 84 S C -0.232 174.259 174.600 -0.181 0.000 1.104 84 S CA -0.939 57.151 58.200 -0.184 0.000 0.973 84 S CB 1.466 64.557 63.200 -0.182 0.000 1.121 84 S HN 0.515 nan 8.310 nan 0.000 0.523 85 K N 0.553 120.876 120.400 -0.128 0.000 3.356 85 K HA -0.132 4.191 4.320 0.006 0.000 0.270 85 K C -0.566 175.976 176.600 -0.097 0.000 0.901 85 K CA 0.109 56.334 56.287 -0.103 0.000 0.688 85 K CB -2.359 30.076 32.500 -0.109 0.000 1.460 85 K HN 0.495 nan 8.250 nan 0.000 0.458 86 V N 1.547 121.411 119.914 -0.083 0.000 2.583 86 V HA -0.174 3.949 4.120 0.006 0.000 0.302 86 V C 1.736 177.814 176.094 -0.026 0.000 1.033 86 V CA 0.982 63.249 62.300 -0.055 0.000 1.194 86 V CB -0.036 31.763 31.823 -0.040 0.000 0.879 86 V HN 0.344 nan 8.190 nan 0.000 0.482 87 R N 3.273 123.768 120.500 -0.009 0.000 2.722 87 R HA 0.389 4.733 4.340 0.006 0.000 0.210 87 R C 1.627 177.947 176.300 0.034 0.000 1.453 87 R CA 0.123 56.227 56.100 0.007 0.000 0.964 87 R CB 0.034 30.337 30.300 0.006 0.000 2.311 87 R HN 0.702 nan 8.270 nan 0.000 0.517 88 S N -0.105 115.619 115.700 0.040 0.000 2.483 88 S HA 0.004 4.477 4.470 0.006 0.000 0.221 88 S C 1.466 176.109 174.600 0.072 0.000 1.030 88 S CA 0.174 58.407 58.200 0.055 0.000 0.925 88 S CB 0.099 63.325 63.200 0.044 0.000 0.795 88 S HN 0.354 nan 8.310 nan 0.000 0.511 89 E N 2.514 122.756 120.200 0.071 0.000 2.077 89 E HA -0.077 4.276 4.350 0.006 0.000 0.193 89 E C 1.184 177.857 176.600 0.121 0.000 0.989 89 E CA 1.372 57.824 56.400 0.086 0.000 0.800 89 E CB -0.464 29.286 29.700 0.084 0.000 0.746 89 E HN 0.528 nan 8.360 nan 0.000 0.452 90 D N 0.352 120.839 120.400 0.146 0.000 2.403 90 D HA -0.060 4.583 4.640 0.006 0.000 0.227 90 D C -0.157 176.296 176.300 0.256 0.000 0.995 90 D CA 0.673 54.817 54.000 0.240 0.000 0.928 90 D CB -0.326 40.596 40.800 0.202 0.000 0.887 90 D HN 0.080 nan 8.370 nan 0.000 0.529 91 T N 1.374 116.028 114.554 0.167 0.000 2.775 91 T HA 0.498 4.852 4.350 0.006 0.000 0.287 91 T C 0.267 175.057 174.700 0.151 0.000 0.909 91 T CA -0.269 61.925 62.100 0.158 0.000 1.081 91 T CB 0.813 69.752 68.868 0.119 0.000 0.891 91 T HN 0.109 nan 8.240 nan 0.000 0.544 92 A N 3.163 126.108 122.820 0.207 0.000 2.493 92 A HA 0.729 5.053 4.320 0.006 0.000 0.300 92 A C -1.881 175.758 177.584 0.092 0.000 1.152 92 A CA -0.850 51.234 52.037 0.078 0.000 0.643 92 A CB 0.851 19.803 19.000 -0.079 0.000 1.316 92 A HN 0.554 nan 8.150 nan 0.000 0.469 93 L N 1.057 122.228 121.223 -0.087 0.000 2.265 93 L HA 0.614 4.958 4.340 0.006 0.000 0.289 93 L C -1.529 175.156 176.870 -0.309 0.000 1.033 93 L CA -0.475 54.278 54.840 -0.145 0.000 0.814 93 L CB -0.279 41.622 42.059 -0.263 0.000 1.203 93 L HN 0.522 nan 8.230 nan 0.000 0.423 94 Y N 5.292 125.507 120.300 -0.142 0.000 2.341 94 Y HA 0.431 4.984 4.550 0.005 0.000 0.340 94 Y C -0.707 175.237 175.900 0.073 0.000 0.997 94 Y CA -0.130 57.981 58.100 0.019 0.000 1.149 94 Y CB 0.897 39.432 38.460 0.126 0.000 1.171 94 Y HN 0.451 nan 8.280 nan 0.000 0.494 95 Y N 2.160 122.652 120.300 0.320 0.000 2.409 95 Y HA 0.513 5.066 4.550 0.005 0.000 0.339 95 Y C 0.144 176.040 175.900 -0.007 0.000 1.033 95 Y CA -1.762 56.459 58.100 0.203 0.000 1.094 95 Y CB 1.234 39.836 38.460 0.236 0.000 1.210 95 Y HN 0.665 nan 8.280 nan 0.000 0.456 96 c N 0.816 119.380 118.600 -0.060 0.000 2.435 96 c HA 1.041 5.615 4.570 0.006 0.000 0.333 96 c C -0.080 173.806 174.090 -0.339 0.000 1.202 96 c CA -0.818 55.172 56.329 -0.564 0.000 1.830 96 c CB 0.374 42.267 42.510 -1.029 0.000 2.326 96 c HN 1.049 nan 8.230 nan 0.000 0.507 97 A N 2.370 124.968 122.820 -0.369 0.000 2.587 97 A HA 0.843 5.166 4.320 0.006 0.000 0.293 97 A C -0.912 176.598 177.584 -0.122 0.000 1.087 97 A CA -0.704 51.158 52.037 -0.292 0.000 0.692 97 A CB 1.230 19.873 19.000 -0.595 0.000 1.291 97 A HN 1.004 nan 8.150 nan 0.000 0.407 98 R N 0.620 121.069 120.500 -0.085 0.000 2.297 98 R HA 0.549 4.893 4.340 0.006 0.000 0.308 98 R C -1.368 174.990 176.300 0.096 0.000 1.029 98 R CA -0.602 55.468 56.100 -0.051 0.000 0.929 98 R CB 0.452 30.539 30.300 -0.355 0.000 1.046 98 R HN 0.549 nan 8.270 nan 0.000 0.461 99 L N 5.049 126.431 121.223 0.264 0.000 2.292 99 L HA 0.416 4.760 4.340 0.006 0.000 0.284 99 L C -0.660 176.508 176.870 0.496 0.000 1.065 99 L CA 0.004 55.042 54.840 0.329 0.000 0.806 99 L CB 0.622 42.907 42.059 0.376 0.000 1.175 99 L HN 0.513 nan 8.230 nan 0.000 0.431 100 Y N 3.026 123.303 120.300 -0.037 0.000 2.677 100 Y HA 0.567 5.120 4.550 0.005 0.000 0.334 100 Y C -1.063 174.086 175.900 -1.252 0.000 1.196 100 Y CA -1.516 56.352 58.100 -0.387 0.000 1.059 100 Y CB 1.503 39.927 38.460 -0.059 0.000 1.315 100 Y HN 0.559 nan 8.280 nan 0.000 0.455 101 Y N -0.424 118.769 120.300 -1.844 0.000 2.705 101 Y HA 0.870 5.423 4.550 0.006 0.000 0.332 101 Y C 0.151 175.444 175.900 -1.012 0.000 1.157 101 Y CA -0.541 56.569 58.100 -1.649 0.000 1.091 101 Y CB 1.199 38.616 38.460 -1.739 0.000 1.301 101 Y HN 0.592 nan 8.280 nan 0.000 0.488 102 G N -0.497 108.076 108.800 -0.379 0.000 2.710 102 G HA2 0.024 3.988 3.960 0.006 0.000 0.215 102 G HA3 0.024 3.988 3.960 0.006 0.000 0.215 102 G C 0.360 175.175 174.900 -0.141 0.000 1.345 102 G CA 0.118 45.021 45.100 -0.328 0.000 0.812 102 G HN 0.584 nan 8.290 nan 0.000 0.606 103 Y N 0.667 120.950 120.300 -0.029 0.000 2.269 103 Y HA 0.332 4.885 4.550 0.005 0.000 0.294 103 Y C 2.210 177.931 175.900 -0.297 0.000 1.120 103 Y CA 0.531 58.585 58.100 -0.076 0.000 1.159 103 Y CB 0.167 38.642 38.460 0.024 0.000 1.024 103 Y HN 0.404 nan 8.280 nan 0.000 0.532 104 G N -2.160 106.418 108.800 -0.370 0.000 2.665 104 G HA2 -0.143 3.820 3.960 0.006 0.000 0.220 104 G HA3 -0.143 3.820 3.960 0.006 0.000 0.220 104 G C -0.666 173.754 174.900 -0.800 0.000 1.002 104 G CA -0.663 43.890 45.100 -0.911 0.000 0.893 104 G HN 0.282 nan 8.290 nan 0.000 0.586 105 Y N 0.328 120.510 120.300 -0.195 0.000 2.635 105 Y HA 0.439 4.992 4.550 0.006 0.000 0.373 105 Y C 0.541 176.403 175.900 -0.064 0.000 1.000 105 Y CA -1.864 56.213 58.100 -0.038 0.000 1.219 105 Y CB -0.077 38.390 38.460 0.011 0.000 1.294 105 Y HN 0.232 nan 8.280 nan 0.000 0.612 106 W N 1.672 122.789 121.300 -0.306 0.000 2.747 106 W HA -0.147 4.518 4.660 0.009 0.000 0.316 106 W C -0.012 176.279 176.519 -0.380 0.000 0.951 106 W CA -0.052 57.029 57.345 -0.439 0.000 1.160 106 W CB -0.605 28.551 29.460 -0.507 0.000 1.103 106 W HN 0.372 nan 8.180 nan 0.000 0.540 107 Y N -0.396 119.846 120.300 -0.096 0.000 2.605 107 Y HA 0.685 5.239 4.550 0.006 0.000 0.343 107 Y C -0.757 174.975 175.900 -0.280 0.000 1.036 107 Y CA -3.687 54.306 58.100 -0.179 0.000 1.065 107 Y CB 0.247 38.710 38.460 0.004 0.000 1.288 107 Y HN 0.185 nan 8.280 nan 0.000 0.481 108 F N 2.592 122.828 119.950 0.476 0.000 2.515 108 F HA 0.174 4.704 4.527 0.005 0.000 0.353 108 F C 1.418 177.491 175.800 0.455 0.000 1.213 108 F CA -0.259 57.921 58.000 0.299 0.000 1.194 108 F CB -0.240 38.802 39.000 0.071 0.000 1.488 108 F HN 0.733 nan 8.300 nan 0.000 0.619 109 D N 1.902 122.619 120.400 0.529 0.000 2.435 109 D HA -0.207 4.436 4.640 0.006 0.000 0.206 109 D C 0.209 176.679 176.300 0.283 0.000 1.055 109 D CA 1.567 55.829 54.000 0.437 0.000 0.908 109 D CB 0.179 41.186 40.800 0.345 0.000 1.151 109 D HN 0.100 nan 8.370 nan 0.000 0.479 110 V N 0.632 120.637 119.914 0.152 0.000 2.448 110 V HA 0.274 4.398 4.120 0.006 0.000 0.295 110 V C -0.172 176.029 176.094 0.179 0.000 1.025 110 V CA -0.899 61.482 62.300 0.135 0.000 0.859 110 V CB 1.341 33.111 31.823 -0.088 0.000 0.988 110 V HN 0.243 nan 8.190 nan 0.000 0.431 111 W N 2.606 123.876 121.300 -0.050 0.000 1.940 111 W HA 0.761 5.426 4.660 0.008 0.000 0.516 111 W C 0.877 177.371 176.519 -0.043 0.000 2.058 111 W CA 0.051 57.355 57.345 -0.068 0.000 2.332 111 W CB 0.228 29.570 29.460 -0.196 0.000 1.870 111 W HN 0.705 nan 8.180 nan 0.000 0.766 112 G N -1.578 107.374 108.800 0.254 0.000 2.725 112 G HA2 0.512 4.476 3.960 0.006 0.000 0.288 112 G HA3 0.512 4.476 3.960 0.006 0.000 0.288 112 G C 0.059 175.127 174.900 0.280 0.000 1.399 112 G CA -0.206 45.014 45.100 0.199 0.000 0.859 112 G HN 0.606 nan 8.290 nan 0.000 0.479 113 A N -0.793 122.162 122.820 0.225 0.000 1.873 113 A HA 0.454 4.778 4.320 0.006 0.000 0.218 113 A C 1.697 179.504 177.584 0.372 0.000 1.193 113 A CA 2.460 54.642 52.037 0.242 0.000 0.629 113 A CB -0.989 18.104 19.000 0.155 0.000 0.826 113 A HN 2.778 nan 8.150 nan 0.000 0.447 114 G N -3.200 105.792 108.800 0.320 0.000 2.539 114 G HA2 0.424 4.387 3.960 0.006 0.000 0.686 114 G HA3 0.424 4.387 3.960 0.006 0.000 0.686 114 G C -0.390 174.590 174.900 0.132 0.000 1.258 114 G CA -0.054 45.179 45.100 0.222 0.000 0.846 114 G HN 1.667 nan 8.290 nan 0.000 0.647 115 T N -1.453 113.174 114.554 0.122 0.000 2.916 115 T HA 0.753 5.106 4.350 0.006 0.000 0.298 115 T C -0.056 174.705 174.700 0.101 0.000 1.031 115 T CA -0.114 62.050 62.100 0.107 0.000 0.993 115 T CB 1.992 70.936 68.868 0.126 0.000 1.045 115 T HN 1.062 nan 8.240 nan 0.000 0.454 116 T N 2.224 116.819 114.554 0.067 0.000 2.856 116 T HA 0.515 4.869 4.350 0.006 0.000 0.292 116 T C -0.027 174.714 174.700 0.070 0.000 0.980 116 T CA -0.617 61.529 62.100 0.076 0.000 1.091 116 T CB 1.038 69.930 68.868 0.039 0.000 0.936 116 T HN 0.608 nan 8.240 nan 0.000 0.503 117 V N 4.016 123.997 119.914 0.112 0.000 2.334 117 V HA 0.337 4.460 4.120 0.006 0.000 0.281 117 V C 0.258 176.403 176.094 0.085 0.000 1.016 117 V CA -0.651 61.680 62.300 0.051 0.000 0.832 117 V CB 1.428 33.235 31.823 -0.027 0.000 0.999 117 V HN 1.005 nan 8.190 nan 0.000 0.439 118 T N 4.930 119.517 114.554 0.056 0.000 2.756 118 T HA 0.424 4.778 4.350 0.006 0.000 0.290 118 T C -0.155 174.599 174.700 0.090 0.000 0.985 118 T CA -0.282 61.862 62.100 0.073 0.000 0.955 118 T CB 1.299 70.181 68.868 0.025 0.000 0.930 118 T HN 0.302 nan 8.240 nan 0.000 0.451 119 V N 3.777 123.755 119.914 0.106 0.000 2.304 119 V HA 0.655 4.778 4.120 0.006 0.000 0.269 119 V C 0.175 176.339 176.094 0.117 0.000 1.036 119 V CA -0.260 62.096 62.300 0.094 0.000 0.840 119 V CB 0.766 32.633 31.823 0.072 0.000 1.036 119 V HN 0.908 nan 8.190 nan 0.000 0.466 120 S N 2.686 118.470 115.700 0.140 0.000 2.570 120 S HA 0.417 4.890 4.470 0.006 0.000 0.270 120 S C 0.758 175.407 174.600 0.081 0.000 1.149 120 S CA 0.138 58.417 58.200 0.132 0.000 0.837 120 S CB 2.233 65.591 63.200 0.265 0.000 1.124 120 S HN 0.782 nan 8.310 nan 0.000 0.465 121 S N 1.462 117.168 115.700 0.010 0.000 2.575 121 S HA 0.453 4.927 4.470 0.006 0.000 0.215 121 S C 0.801 175.357 174.600 -0.073 0.000 0.966 121 S CA 0.183 58.370 58.200 -0.021 0.000 0.911 121 S CB -0.188 62.991 63.200 -0.035 0.000 0.780 121 S HN 1.048 nan 8.310 nan 0.000 0.514 122 A N 2.206 124.932 122.820 -0.157 0.000 2.386 122 A HA 0.532 4.855 4.320 0.006 0.000 0.248 122 A C 0.262 177.720 177.584 -0.210 0.000 1.082 122 A CA -0.305 51.505 52.037 -0.379 0.000 0.789 122 A CB 0.316 18.715 19.000 -1.001 0.000 1.025 122 A HN 0.187 nan 8.150 nan 0.000 0.490 123 K N 1.111 121.401 120.400 -0.185 0.000 2.110 123 K HA 0.367 4.691 4.320 0.006 0.000 0.263 123 K C 0.110 176.790 176.600 0.133 0.000 0.975 123 K CA -0.265 56.021 56.287 -0.002 0.000 0.895 123 K CB 1.116 33.606 32.500 -0.017 0.000 1.060 123 K HN 0.709 nan 8.250 nan 0.000 0.448 124 T N 2.172 116.856 114.554 0.217 0.000 2.933 124 T HA 0.081 4.434 4.350 0.006 0.000 0.306 124 T C -0.158 174.659 174.700 0.194 0.000 1.045 124 T CA 0.709 62.965 62.100 0.261 0.000 1.143 124 T CB 0.080 69.020 68.868 0.119 0.000 1.003 124 T HN 0.368 nan 8.240 nan 0.000 0.540 125 T N 6.421 121.140 114.554 0.275 0.000 3.109 125 T HA 0.386 4.739 4.350 0.006 0.000 0.311 125 T C -2.617 172.257 174.700 0.290 0.000 1.011 125 T CA -1.010 61.222 62.100 0.220 0.000 1.026 125 T CB 1.972 70.957 68.868 0.195 0.000 1.047 125 T HN 0.340 nan 8.240 nan 0.000 0.448 126 P HA 0.242 nan 4.420 nan 0.000 0.268 126 P C -2.902 174.547 177.300 0.248 0.000 1.208 126 P CA -1.184 62.035 63.100 0.199 0.000 0.777 126 P CB -0.250 31.498 31.700 0.081 0.000 0.875 127 P HA 0.241 nan 4.420 nan 0.000 0.286 127 P C -0.510 176.790 177.300 -0.001 0.000 1.261 127 P CA -0.424 62.772 63.100 0.161 0.000 0.821 127 P CB 0.706 32.441 31.700 0.058 0.000 1.013 128 S N 1.212 116.867 115.700 -0.075 0.000 2.410 128 S HA 0.326 4.799 4.470 0.006 0.000 0.304 128 S C -0.151 174.129 174.600 -0.532 0.000 1.095 128 S CA -0.516 57.490 58.200 -0.324 0.000 1.089 128 S CB -0.056 62.947 63.200 -0.329 0.000 0.968 128 S HN 0.129 nan 8.310 nan 0.000 0.480 129 V N 5.765 125.392 119.914 -0.477 0.000 2.406 129 V HA 0.389 4.512 4.120 0.006 0.000 0.272 129 V C -0.937 174.902 176.094 -0.425 0.000 1.043 129 V CA -0.538 61.550 62.300 -0.354 0.000 0.915 129 V CB -0.047 31.662 31.823 -0.190 0.000 0.988 129 V HN 0.680 nan 8.190 nan 0.000 0.466 130 Y N 5.923 126.243 120.300 0.033 0.000 2.393 130 Y HA 0.539 5.092 4.550 0.006 0.000 0.341 130 Y C -2.208 173.720 175.900 0.048 0.000 0.988 130 Y CA -3.211 54.914 58.100 0.041 0.000 1.078 130 Y CB 2.221 40.710 38.460 0.048 0.000 1.203 130 Y HN 0.420 nan 8.280 nan 0.000 0.453 131 P HA 0.250 nan 4.420 nan 0.000 0.281 131 P C -0.978 176.418 177.300 0.160 0.000 1.252 131 P CA -0.102 63.100 63.100 0.171 0.000 0.778 131 P CB 1.315 33.111 31.700 0.159 0.000 0.895 132 L N 3.263 124.578 121.223 0.152 0.000 2.283 132 L HA 0.625 4.969 4.340 0.006 0.000 0.281 132 L C 0.458 177.377 176.870 0.081 0.000 1.033 132 L CA -0.528 54.383 54.840 0.118 0.000 0.848 132 L CB 1.147 43.281 42.059 0.125 0.000 1.226 132 L HN 0.404 nan 8.230 nan 0.000 0.429 133 A N 4.768 127.643 122.820 0.092 0.000 2.374 133 A HA 0.900 5.223 4.320 0.006 0.000 0.317 133 A C -2.607 175.050 177.584 0.121 0.000 1.094 133 A CA -1.663 50.438 52.037 0.107 0.000 0.765 133 A CB 1.137 20.273 19.000 0.225 0.000 1.268 133 A HN 0.397 nan 8.150 nan 0.000 0.438 134 P HA 0.344 nan 4.420 nan 0.000 0.266 134 P C 0.420 177.798 177.300 0.130 0.000 1.195 134 P CA 0.552 63.733 63.100 0.136 0.000 0.768 134 P CB 0.908 32.718 31.700 0.183 0.000 0.838 135 G N -0.035 108.817 108.800 0.087 0.000 3.251 135 G HA2 0.285 4.249 3.960 0.006 0.000 0.248 135 G HA3 0.285 4.249 3.960 0.006 0.000 0.248 135 G C 1.010 175.941 174.900 0.051 0.000 1.320 135 G CA -0.143 44.998 45.100 0.069 0.000 0.982 135 G HN 0.357 nan 8.290 nan 0.000 0.575 136 S N -1.067 114.657 115.700 0.039 0.000 2.465 136 S HA -0.290 4.183 4.470 0.006 0.000 0.263 136 S C 1.906 176.522 174.600 0.026 0.000 1.135 136 S CA 2.974 61.191 58.200 0.029 0.000 1.118 136 S CB -0.381 62.832 63.200 0.022 0.000 0.994 136 S HN 1.395 nan 8.310 nan 0.000 0.455 137 A N -0.838 121.999 122.820 0.027 0.000 2.571 137 A HA 0.773 5.097 4.320 0.006 0.000 0.274 137 A C 0.606 178.206 177.584 0.027 0.000 1.196 137 A CA 0.525 52.576 52.037 0.024 0.000 0.957 137 A CB -0.091 18.920 19.000 0.019 0.000 1.150 137 A HN 0.678 nan 8.150 nan 0.000 0.539 138 A N 0.059 122.901 122.820 0.036 0.000 2.407 138 A HA 0.551 4.874 4.320 0.006 0.000 0.257 138 A C 0.685 178.292 177.584 0.038 0.000 1.131 138 A CA 0.554 52.616 52.037 0.042 0.000 0.803 138 A CB 0.015 19.051 19.000 0.060 0.000 1.083 138 A HN 1.711 nan 8.150 nan 0.000 0.512 139 A N -0.630 122.214 122.820 0.040 0.000 3.158 139 A HA 0.603 4.927 4.320 0.006 0.000 0.302 139 A C 0.224 177.832 177.584 0.039 0.000 1.162 139 A CA 0.258 52.315 52.037 0.034 0.000 0.824 139 A CB -0.417 18.598 19.000 0.025 0.000 1.322 139 A HN 2.386 nan 8.150 nan 0.000 0.510 140 A N 1.155 124.006 122.820 0.051 0.000 2.802 140 A HA 0.364 4.687 4.320 0.006 0.000 0.291 140 A C 0.987 178.597 177.584 0.044 0.000 1.609 140 A CA 1.048 53.122 52.037 0.061 0.000 1.132 140 A CB -1.041 17.998 19.000 0.065 0.000 0.930 140 A HN 2.072 nan 8.150 nan 0.000 0.583 141 A N 2.420 125.263 122.820 0.039 0.000 2.340 141 A HA 0.534 4.858 4.320 0.006 0.000 0.268 141 A C 1.637 179.238 177.584 0.028 0.000 1.100 141 A CA 0.401 52.454 52.037 0.027 0.000 0.803 141 A CB 0.268 19.280 19.000 0.020 0.000 1.043 141 A HN 1.604 nan 8.150 nan 0.000 0.488 142 S N 1.631 117.344 115.700 0.021 0.000 2.461 142 S HA -0.220 4.254 4.470 0.006 0.000 0.266 142 S C 1.024 175.636 174.600 0.020 0.000 1.138 142 S CA 1.903 60.114 58.200 0.019 0.000 1.146 142 S CB -0.525 62.681 63.200 0.010 0.000 1.042 142 S HN 0.634 nan 8.310 nan 0.000 0.448 143 M N 1.484 121.090 119.600 0.010 0.000 2.209 143 M HA 0.520 5.003 4.480 0.006 0.000 0.355 143 M C -0.602 175.698 176.300 0.001 0.000 1.171 143 M CA -0.303 54.995 55.300 -0.003 0.000 1.069 143 M CB 1.156 33.744 32.600 -0.020 0.000 1.622 143 M HN 0.147 nan 8.290 nan 0.000 0.459 144 V N 4.066 123.974 119.914 -0.009 0.000 2.540 144 V HA 0.568 4.692 4.120 0.006 0.000 0.302 144 V C -0.480 175.548 176.094 -0.110 0.000 1.035 144 V CA -0.241 62.049 62.300 -0.016 0.000 0.873 144 V CB 2.256 34.122 31.823 0.072 0.000 0.992 144 V HN 0.928 nan 8.190 nan 0.000 0.428 145 T N 8.198 122.688 114.554 -0.107 0.000 2.799 145 T HA 0.588 4.942 4.350 0.006 0.000 0.286 145 T C 0.193 174.767 174.700 -0.211 0.000 0.973 145 T CA -0.108 61.903 62.100 -0.149 0.000 1.035 145 T CB 1.097 69.925 68.868 -0.066 0.000 0.932 145 T HN 0.537 nan 8.240 nan 0.000 0.469 146 L N 1.696 122.736 121.223 -0.305 0.000 2.740 146 L HA 0.886 5.229 4.340 0.006 0.000 0.217 146 L C 0.895 177.690 176.870 -0.125 0.000 1.869 146 L CA -1.011 53.636 54.840 -0.322 0.000 2.863 146 L CB 0.003 41.726 42.059 -0.561 0.000 2.720 146 L HN 0.878 nan 8.230 nan 0.000 0.700 147 G N -0.368 108.431 108.800 -0.001 0.000 2.587 147 G HA2 0.042 4.005 3.960 0.006 0.000 0.686 147 G HA3 0.042 4.005 3.960 0.006 0.000 0.686 147 G C -1.039 174.125 174.900 0.440 0.000 1.236 147 G CA -0.657 44.702 45.100 0.431 0.000 0.820 147 G HN 0.981 nan 8.290 nan 0.000 0.645 148 c N -0.222 118.612 118.600 0.390 0.000 2.994 148 c HA 0.908 5.481 4.570 0.006 0.000 0.304 148 c C -0.320 173.858 174.090 0.146 0.000 1.273 148 c CA -1.314 55.124 56.329 0.182 0.000 1.537 148 c CB 1.289 43.814 42.510 0.026 0.000 2.001 148 c HN 1.509 nan 8.230 nan 0.000 0.471 149 L N 2.185 123.491 121.223 0.137 0.000 2.295 149 L HA 0.754 5.097 4.340 0.006 0.000 0.285 149 L C -0.430 176.482 176.870 0.070 0.000 1.035 149 L CA -0.288 54.635 54.840 0.138 0.000 0.806 149 L CB 1.735 43.916 42.059 0.203 0.000 1.214 149 L HN 0.735 nan 8.230 nan 0.000 0.426 150 V N 5.753 125.709 119.914 0.070 0.000 2.276 150 V HA 0.384 4.507 4.120 0.006 0.000 0.268 150 V C -0.188 176.012 176.094 0.176 0.000 1.032 150 V CA -0.695 61.628 62.300 0.038 0.000 0.810 150 V CB 0.665 32.464 31.823 -0.041 0.000 1.060 150 V HN 0.821 nan 8.190 nan 0.000 0.446 151 K N 2.220 122.706 120.400 0.143 0.000 2.281 151 K HA 0.817 5.141 4.320 0.006 0.000 0.242 151 K C 0.667 177.369 176.600 0.171 0.000 0.971 151 K CA 0.051 56.448 56.287 0.182 0.000 0.834 151 K CB 2.074 34.675 32.500 0.169 0.000 1.181 151 K HN 0.709 nan 8.250 nan 0.000 0.435 152 G N 1.054 109.939 108.800 0.142 0.000 2.141 152 G HA2 -0.272 3.691 3.960 0.006 0.000 0.242 152 G HA3 -0.272 3.691 3.960 0.006 0.000 0.242 152 G C -0.523 174.489 174.900 0.187 0.000 0.982 152 G CA 0.721 45.896 45.100 0.124 0.000 0.662 152 G HN 0.826 nan 8.290 nan 0.000 0.527 153 Y N -1.311 119.085 120.300 0.160 0.000 2.488 153 Y HA 0.864 5.417 4.550 0.005 0.000 0.325 153 Y C -0.465 175.672 175.900 0.395 0.000 1.204 153 Y CA -2.757 55.483 58.100 0.233 0.000 1.229 153 Y CB 1.367 39.868 38.460 0.067 0.000 1.274 153 Y HN 0.470 nan 8.280 nan 0.000 0.493 154 F N 3.700 123.922 119.950 0.454 0.000 2.669 154 F HA 0.511 5.041 4.527 0.005 0.000 0.315 154 F C -2.871 173.244 175.800 0.524 0.000 1.109 154 F CA -1.837 56.377 58.000 0.357 0.000 1.028 154 F CB 2.120 41.181 39.000 0.103 0.000 1.287 154 F HN 0.459 nan 8.300 nan 0.000 0.452 155 P HA 0.274 nan 4.420 nan 0.000 0.323 155 P C -1.009 176.341 177.300 0.084 0.000 1.363 155 P CA 0.151 62.869 63.100 -0.636 0.000 0.851 155 P CB 1.198 32.402 31.700 -0.828 0.000 2.110 156 E N 0.024 120.205 120.200 -0.031 0.000 2.214 156 E HA 0.534 4.888 4.350 0.006 0.000 0.274 156 E C -1.952 174.649 176.600 0.002 0.000 0.977 156 E CA -1.335 55.032 56.400 -0.055 0.000 0.827 156 E CB 1.252 30.841 29.700 -0.186 0.000 1.130 156 E HN 0.405 nan 8.360 nan 0.000 0.394 157 P HA 0.409 nan 4.420 nan 0.000 0.306 157 P C -0.985 176.155 177.300 -0.266 0.000 1.210 157 P CA -0.592 62.422 63.100 -0.144 0.000 1.021 157 P CB 1.460 33.087 31.700 -0.122 0.000 1.435 158 V N -3.509 116.134 119.914 -0.451 0.000 3.193 158 V HA 0.983 5.106 4.120 0.006 0.000 0.320 158 V C -0.323 175.614 176.094 -0.261 0.000 1.112 158 V CA -0.627 61.388 62.300 -0.476 0.000 1.026 158 V CB 1.033 32.406 31.823 -0.750 0.000 1.128 158 V HN 0.873 nan 8.190 nan 0.000 0.452 159 T N -1.126 113.302 114.554 -0.209 0.000 3.170 159 T HA 0.658 5.012 4.350 0.006 0.000 0.315 159 T C -0.956 173.648 174.700 -0.159 0.000 0.967 159 T CA -0.484 61.529 62.100 -0.144 0.000 1.024 159 T CB 0.773 69.583 68.868 -0.096 0.000 1.018 159 T HN 0.818 nan 8.240 nan 0.000 0.449 160 V N 4.009 123.828 119.914 -0.158 0.000 2.532 160 V HA 0.890 5.013 4.120 0.006 0.000 0.295 160 V C 0.621 176.599 176.094 -0.194 0.000 1.041 160 V CA -0.422 61.746 62.300 -0.220 0.000 0.926 160 V CB 1.583 33.268 31.823 -0.230 0.000 0.992 160 V HN 1.238 nan 8.190 nan 0.000 0.457 161 T N 0.180 114.564 114.554 -0.283 0.000 2.894 161 T HA 0.630 4.983 4.350 0.006 0.000 0.309 161 T C -1.499 173.019 174.700 -0.304 0.000 1.208 161 T CA -0.738 61.265 62.100 -0.161 0.000 1.016 161 T CB 1.428 70.258 68.868 -0.064 0.000 1.192 161 T HN 0.441 nan 8.240 nan 0.000 0.491 162 W N 1.080 122.362 121.300 -0.030 0.000 2.520 162 W HA 0.575 5.239 4.660 0.006 0.000 0.323 162 W C 0.369 176.877 176.519 -0.019 0.000 1.062 162 W CA -0.370 56.959 57.345 -0.028 0.000 1.215 162 W CB 0.755 30.192 29.460 -0.040 0.000 1.340 162 W HN 0.779 nan 8.180 nan 0.000 0.516 163 N N 2.081 120.909 118.700 0.214 0.000 2.699 163 N HA -0.245 4.498 4.740 0.006 0.000 0.256 163 N C 0.248 175.804 175.510 0.077 0.000 0.993 163 N CA 1.659 54.786 53.050 0.130 0.000 0.759 163 N CB -1.361 37.208 38.487 0.137 0.000 0.906 163 N HN 0.611 nan 8.380 nan 0.000 0.541 164 S N -2.845 112.878 115.700 0.037 0.000 3.419 164 S HA -0.228 4.245 4.470 0.006 0.000 0.350 164 S C 1.478 176.092 174.600 0.024 0.000 1.128 164 S CA 2.110 60.318 58.200 0.013 0.000 0.999 164 S CB -1.380 61.828 63.200 0.013 0.000 0.923 164 S HN 1.330 nan 8.310 nan 0.000 0.522 165 G N 0.033 108.862 108.800 0.048 0.000 2.659 165 G HA2 -0.230 3.734 3.960 0.006 0.000 0.202 165 G HA3 -0.230 3.734 3.960 0.006 0.000 0.202 165 G C 0.155 175.091 174.900 0.060 0.000 1.186 165 G CA 0.102 45.232 45.100 0.049 0.000 0.783 165 G HN 1.827 nan 8.290 nan 0.000 0.521 166 S N 0.945 116.676 115.700 0.052 0.000 2.898 166 S HA 0.557 5.030 4.470 0.006 0.000 0.324 166 S C 0.474 175.111 174.600 0.061 0.000 1.171 166 S CA 1.001 59.229 58.200 0.046 0.000 1.288 166 S CB 0.482 63.706 63.200 0.040 0.000 1.490 166 S HN 1.709 nan 8.310 nan 0.000 0.570 167 L N 1.134 122.389 121.223 0.053 0.000 0.951 167 L HA 0.100 4.443 4.340 0.006 0.000 0.497 167 L C 0.047 176.938 176.870 0.035 0.000 0.815 167 L CA 0.164 55.027 54.840 0.038 0.000 1.565 167 L CB -1.115 40.991 42.059 0.078 0.000 1.391 167 L HN 0.688 nan 8.230 nan 0.000 0.291 168 A N 1.236 124.071 122.820 0.024 0.000 3.215 168 A HA 0.835 5.158 4.320 0.006 0.000 0.269 168 A C 0.499 178.070 177.584 -0.022 0.000 1.517 168 A CA 0.588 52.636 52.037 0.017 0.000 1.221 168 A CB -0.075 18.938 19.000 0.022 0.000 1.160 168 A HN 0.991 nan 8.150 nan 0.000 0.620 169 A N -0.644 122.140 122.820 -0.058 0.000 2.521 169 A HA 0.573 4.897 4.320 0.006 0.000 0.298 169 A C 0.612 178.112 177.584 -0.140 0.000 1.044 169 A CA 0.206 52.191 52.037 -0.086 0.000 0.911 169 A CB -0.138 18.824 19.000 -0.065 0.000 1.376 169 A HN 2.138 nan 8.150 nan 0.000 0.392 170 G N 0.463 109.151 108.800 -0.186 0.000 2.141 170 G HA2 0.014 3.977 3.960 0.006 0.000 0.231 170 G HA3 0.014 3.977 3.960 0.006 0.000 0.231 170 G C 0.097 174.803 174.900 -0.325 0.000 0.984 170 G CA 0.137 45.084 45.100 -0.256 0.000 0.660 170 G HN 1.742 nan 8.290 nan 0.000 0.525 171 V N 0.616 120.370 119.914 -0.267 0.000 2.407 171 V HA 0.502 4.625 4.120 0.006 0.000 0.278 171 V C 0.228 176.243 176.094 -0.132 0.000 1.037 171 V CA -0.513 61.653 62.300 -0.224 0.000 0.900 171 V CB 1.446 33.218 31.823 -0.084 0.000 0.983 171 V HN 0.381 nan 8.190 nan 0.000 0.459 172 H N 2.255 121.223 119.070 -0.169 0.000 2.792 172 H HA 0.375 4.934 4.556 0.006 0.000 0.298 172 H C -0.391 174.709 175.328 -0.381 0.000 1.042 172 H CA -0.479 55.387 56.048 -0.303 0.000 1.300 172 H CB 1.164 30.705 29.762 -0.369 0.000 1.431 172 H HN 0.655 nan 8.280 nan 0.000 0.496 173 T N 4.573 119.018 114.554 -0.182 0.000 2.767 173 T HA 0.215 4.568 4.350 0.006 0.000 0.288 173 T C -0.298 174.221 174.700 -0.303 0.000 0.963 173 T CA -0.430 61.587 62.100 -0.137 0.000 1.019 173 T CB 0.340 69.206 68.868 -0.004 0.000 0.923 173 T HN 0.219 nan 8.240 nan 0.000 0.468 174 F N 3.598 123.570 119.950 0.037 0.000 2.404 174 F HA 0.422 4.952 4.527 0.006 0.000 0.339 174 F C -1.841 173.965 175.800 0.010 0.000 1.105 174 F CA -2.636 55.368 58.000 0.005 0.000 1.087 174 F CB 0.416 39.420 39.000 0.008 0.000 1.143 174 F HN 0.332 nan 8.300 nan 0.000 0.491 175 P HA 0.158 nan 4.420 nan 0.000 0.268 175 P C -0.787 176.579 177.300 0.109 0.000 1.205 175 P CA -0.198 62.960 63.100 0.096 0.000 0.771 175 P CB 0.553 32.299 31.700 0.075 0.000 0.858 176 A N 2.872 125.726 122.820 0.057 0.000 2.386 176 A HA 0.458 4.781 4.320 0.006 0.000 0.248 176 A C 0.099 177.759 177.584 0.127 0.000 1.082 176 A CA -0.220 51.863 52.037 0.078 0.000 0.789 176 A CB -0.019 18.968 19.000 -0.022 0.000 1.025 176 A HN 0.471 nan 8.150 nan 0.000 0.490 177 V N 0.427 120.450 119.914 0.181 0.000 2.555 177 V HA 0.687 4.811 4.120 0.006 0.000 0.302 177 V C -0.477 175.755 176.094 0.230 0.000 1.038 177 V CA -0.861 61.549 62.300 0.183 0.000 0.887 177 V CB 1.312 33.191 31.823 0.094 0.000 0.991 177 V HN 0.879 nan 8.190 nan 0.000 0.434 178 L N 4.010 125.331 121.223 0.163 0.000 2.288 178 L HA 0.536 4.879 4.340 0.006 0.000 0.283 178 L C -0.003 176.820 176.870 -0.078 0.000 1.072 178 L CA 0.323 55.106 54.840 -0.095 0.000 0.862 178 L CB 0.815 42.689 42.059 -0.308 0.000 1.245 178 L HN 0.981 nan 8.230 nan 0.000 0.432 179 Q N 4.886 124.644 119.800 -0.069 0.000 2.307 179 Q HA 0.618 4.961 4.340 0.006 0.000 0.262 179 Q C 0.245 176.196 176.000 -0.082 0.000 0.961 179 Q CA -0.094 55.677 55.803 -0.054 0.000 0.882 179 Q CB 1.535 30.259 28.738 -0.023 0.000 1.264 179 Q HN 0.928 nan 8.270 nan 0.000 0.446 180 A N 3.478 126.250 122.820 -0.080 0.000 2.303 180 A HA -0.080 4.244 4.320 0.006 0.000 0.286 180 A C 0.776 178.274 177.584 -0.142 0.000 1.429 180 A CA 0.755 52.737 52.037 -0.092 0.000 0.738 180 A CB -2.185 16.774 19.000 -0.068 0.000 1.149 180 A HN 2.075 nan 8.150 nan 0.000 0.364 181 A N -0.994 121.718 122.820 -0.180 0.000 2.550 181 A HA -0.026 4.297 4.320 0.006 0.000 0.298 181 A C 0.300 177.676 177.584 -0.346 0.000 1.485 181 A CA 1.811 53.678 52.037 -0.284 0.000 0.780 181 A CB -1.446 17.369 19.000 -0.310 0.000 1.045 181 A HN 2.001 nan 8.150 nan 0.000 0.423 182 L N -1.564 119.498 121.223 -0.267 0.000 2.611 182 L HA 0.400 4.744 4.340 0.006 0.000 0.260 182 L C -0.580 176.148 176.870 -0.237 0.000 0.924 182 L CA -0.751 53.972 54.840 -0.194 0.000 0.901 182 L CB 1.775 43.770 42.059 -0.108 0.000 1.369 182 L HN 0.404 nan 8.230 nan 0.000 0.415 183 Y N 1.190 121.347 120.300 -0.239 0.000 2.307 183 Y HA 0.474 5.027 4.550 0.005 0.000 0.324 183 Y C 0.621 176.272 175.900 -0.415 0.000 1.238 183 Y CA 0.041 57.852 58.100 -0.482 0.000 1.280 183 Y CB 1.984 39.776 38.460 -1.113 0.000 1.248 183 Y HN 0.406 nan 8.280 nan 0.000 0.508 184 T N 4.095 118.680 114.554 0.051 0.000 2.993 184 T HA 0.585 4.938 4.350 0.006 0.000 0.312 184 T C -1.906 172.913 174.700 0.199 0.000 1.115 184 T CA -0.680 61.510 62.100 0.149 0.000 1.027 184 T CB 0.571 69.504 68.868 0.107 0.000 1.116 184 T HN 0.515 nan 8.240 nan 0.000 0.464 185 L N 2.011 123.379 121.223 0.241 0.000 2.469 185 L HA 1.035 5.378 4.340 0.006 0.000 0.256 185 L C -0.787 176.184 176.870 0.169 0.000 1.006 185 L CA -0.856 54.101 54.840 0.194 0.000 0.832 185 L CB 1.636 43.811 42.059 0.193 0.000 1.421 185 L HN 0.636 nan 8.230 nan 0.000 0.410 186 S N -0.080 115.744 115.700 0.207 0.000 2.595 186 S HA 0.911 5.384 4.470 0.006 0.000 0.281 186 S C -0.701 174.141 174.600 0.404 0.000 1.117 186 S CA -0.344 58.004 58.200 0.246 0.000 0.873 186 S CB 1.507 64.816 63.200 0.182 0.000 1.108 186 S HN 1.287 nan 8.310 nan 0.000 0.477 187 S N 1.039 116.969 115.700 0.383 0.000 2.720 187 S HA 0.647 5.121 4.470 0.006 0.000 0.278 187 S C -0.772 174.134 174.600 0.510 0.000 1.172 187 S CA -0.372 58.075 58.200 0.411 0.000 1.019 187 S CB 0.956 64.359 63.200 0.337 0.000 1.049 187 S HN 1.371 nan 8.310 nan 0.000 0.483 188 S N 3.577 119.494 115.700 0.361 0.000 2.549 188 S HA 0.868 5.342 4.470 0.006 0.000 0.297 188 S C -0.779 173.728 174.600 -0.155 0.000 1.115 188 S CA -0.602 57.690 58.200 0.154 0.000 1.059 188 S CB 1.671 64.981 63.200 0.183 0.000 1.046 188 S HN 0.989 nan 8.310 nan 0.000 0.506 189 V N 2.383 121.967 119.914 -0.551 0.000 2.760 189 V HA 0.665 4.789 4.120 0.006 0.000 0.309 189 V C -0.780 174.992 176.094 -0.537 0.000 1.077 189 V CA -0.247 61.605 62.300 -0.746 0.000 0.910 189 V CB 2.388 33.300 31.823 -1.518 0.000 1.008 189 V HN 1.158 nan 8.190 nan 0.000 0.424 190 T N 5.810 120.137 114.554 -0.378 0.000 2.824 190 T HA 0.762 5.115 4.350 0.006 0.000 0.280 190 T C -0.567 173.992 174.700 -0.234 0.000 0.995 190 T CA -0.355 61.584 62.100 -0.268 0.000 1.009 190 T CB 1.416 70.172 68.868 -0.187 0.000 0.955 190 T HN 1.133 nan 8.240 nan 0.000 0.452 191 V N 0.202 120.007 119.914 -0.183 0.000 3.147 191 V HA 0.736 4.859 4.120 0.006 0.000 0.306 191 V C -3.024 173.042 176.094 -0.047 0.000 1.209 191 V CA -3.137 59.093 62.300 -0.116 0.000 1.023 191 V CB 1.990 33.743 31.823 -0.117 0.000 1.059 191 V HN 0.584 nan 8.190 nan 0.000 0.435 192 P HA 0.010 nan 4.420 nan 0.000 0.258 192 P C 0.339 177.674 177.300 0.057 0.000 1.187 192 P CA 0.664 63.772 63.100 0.013 0.000 0.767 192 P CB 0.808 32.515 31.700 0.011 0.000 0.770 193 S N 2.649 118.388 115.700 0.066 0.000 4.027 193 S HA 0.119 4.593 4.470 0.006 0.000 0.188 193 S C 1.145 175.796 174.600 0.085 0.000 1.230 193 S CA 0.477 58.747 58.200 0.116 0.000 0.920 193 S CB -1.314 61.947 63.200 0.101 0.000 1.577 193 S HN 0.609 nan 8.310 nan 0.000 0.445 194 S N 0.514 116.265 115.700 0.086 0.000 2.786 194 S HA 0.011 4.485 4.470 0.006 0.000 0.269 194 S C 1.311 175.947 174.600 0.060 0.000 1.040 194 S CA 0.380 58.611 58.200 0.051 0.000 1.099 194 S CB -0.649 62.572 63.200 0.034 0.000 0.936 194 S HN 0.583 nan 8.310 nan 0.000 0.450 195 S N -0.484 115.272 115.700 0.094 0.000 2.575 195 S HA 0.370 4.844 4.470 0.006 0.000 0.215 195 S C -0.209 174.520 174.600 0.216 0.000 0.966 195 S CA -0.453 57.814 58.200 0.112 0.000 0.911 195 S CB -0.524 62.731 63.200 0.091 0.000 0.780 195 S HN 0.744 nan 8.310 nan 0.000 0.514 196 W N 1.098 122.396 121.300 -0.003 0.000 3.624 196 W HA 0.449 5.112 4.660 0.006 0.000 0.312 196 W C -3.106 173.416 176.519 0.004 0.000 1.203 196 W CA -1.460 55.887 57.345 0.004 0.000 1.225 196 W CB 1.147 30.609 29.460 0.002 0.000 1.321 196 W HN -0.173 nan 8.180 nan 0.000 0.506 197 P HA -0.071 nan 4.420 nan 0.000 0.242 197 P C 1.567 178.581 177.300 -0.477 0.000 1.197 197 P CA 1.190 63.426 63.100 -1.440 0.000 0.765 197 P CB 0.384 31.351 31.700 -1.222 0.000 0.936 198 S N 0.058 115.649 115.700 -0.180 0.000 2.470 198 S HA -0.194 4.280 4.470 0.006 0.000 0.255 198 S C 1.101 175.698 174.600 -0.006 0.000 1.058 198 S CA 1.340 59.506 58.200 -0.057 0.000 1.310 198 S CB -0.504 62.702 63.200 0.011 0.000 1.222 198 S HN 0.069 nan 8.310 nan 0.000 0.431 199 E N 0.617 120.865 120.200 0.079 0.000 2.385 199 E HA 0.321 4.675 4.350 0.006 0.000 0.254 199 E C -0.334 176.378 176.600 0.187 0.000 1.228 199 E CA -0.037 56.427 56.400 0.106 0.000 0.956 199 E CB 0.047 29.813 29.700 0.109 0.000 1.116 199 E HN 0.356 nan 8.360 nan 0.000 0.507 200 T N 0.799 115.461 114.554 0.179 0.000 2.733 200 T HA 0.296 4.649 4.350 0.006 0.000 0.294 200 T C -0.440 174.410 174.700 0.250 0.000 0.956 200 T CA -0.473 61.767 62.100 0.233 0.000 0.987 200 T CB 0.317 69.274 68.868 0.149 0.000 0.920 200 T HN 0.065 nan 8.240 nan 0.000 0.470 201 V N 5.557 125.666 119.914 0.326 0.000 2.284 201 V HA 0.265 4.388 4.120 0.006 0.000 0.260 201 V C 0.794 177.060 176.094 0.287 0.000 1.084 201 V CA -0.580 61.857 62.300 0.228 0.000 0.894 201 V CB 0.352 32.170 31.823 -0.008 0.000 1.119 201 V HN 0.832 nan 8.190 nan 0.000 0.484 202 T N 4.196 118.896 114.554 0.243 0.000 2.837 202 T HA 0.320 4.673 4.350 0.006 0.000 0.285 202 T C 0.044 174.765 174.700 0.034 0.000 0.984 202 T CA -0.202 61.982 62.100 0.141 0.000 1.049 202 T CB 0.865 69.777 68.868 0.074 0.000 0.947 202 T HN 0.896 nan 8.240 nan 0.000 0.472 203 c N 4.601 123.043 118.600 -0.263 0.000 2.281 203 c HA 0.613 5.187 4.570 0.006 0.000 0.325 203 c C -0.018 173.785 174.090 -0.478 0.000 1.282 203 c CA -1.230 54.601 56.329 -0.830 0.000 1.640 203 c CB -1.334 40.367 42.510 -1.348 0.000 2.288 203 c HN 0.904 nan 8.230 nan 0.000 0.507 204 N N 4.024 122.469 118.700 -0.424 0.000 2.801 204 N HA 0.440 5.184 4.740 0.006 0.000 0.235 204 N C -0.469 174.892 175.510 -0.247 0.000 1.069 204 N CA -0.528 52.368 53.050 -0.255 0.000 0.946 204 N CB 1.189 39.579 38.487 -0.162 0.000 1.212 204 N HN 0.593 nan 8.380 nan 0.000 0.509 205 V N 0.933 120.705 119.914 -0.236 0.000 2.834 205 V HA 0.733 4.856 4.120 0.006 0.000 0.301 205 V C 0.472 176.470 176.094 -0.159 0.000 1.066 205 V CA -0.471 61.700 62.300 -0.215 0.000 1.052 205 V CB 1.132 32.826 31.823 -0.215 0.000 1.021 205 V HN 0.738 nan 8.190 nan 0.000 0.480 206 A N 2.487 125.212 122.820 -0.158 0.000 2.547 206 A HA 0.699 5.023 4.320 0.006 0.000 0.297 206 A C -1.070 176.466 177.584 -0.080 0.000 1.056 206 A CA -0.500 51.479 52.037 -0.097 0.000 0.688 206 A CB 1.338 20.292 19.000 -0.077 0.000 1.282 206 A HN 1.007 nan 8.150 nan 0.000 0.400 207 H N 3.171 122.153 119.070 -0.146 0.000 3.177 207 H HA 0.336 4.896 4.556 0.006 0.000 0.314 207 H C -2.341 172.942 175.328 -0.074 0.000 1.059 207 H CA -2.094 53.870 56.048 -0.141 0.000 1.515 207 H CB 2.019 31.694 29.762 -0.144 0.000 1.672 207 H HN 0.389 nan 8.280 nan 0.000 0.514 208 P HA -0.182 nan 4.420 nan 0.000 0.215 208 P C 1.456 178.696 177.300 -0.100 0.000 1.153 208 P CA 1.863 64.956 63.100 -0.011 0.000 0.853 208 P CB 0.215 31.922 31.700 0.012 0.000 0.788 209 A N 0.492 123.212 122.820 -0.168 0.000 1.873 209 A HA -0.300 4.024 4.320 0.006 0.000 0.219 209 A C 2.191 179.584 177.584 -0.318 0.000 1.269 209 A CA 3.380 55.239 52.037 -0.297 0.000 0.671 209 A CB -1.855 16.853 19.000 -0.487 0.000 0.842 209 A HN 0.382 nan 8.150 nan 0.000 0.460 210 S N -1.232 114.162 115.700 -0.510 0.000 2.671 210 S HA 0.303 4.777 4.470 0.006 0.000 0.220 210 S C 0.517 175.039 174.600 -0.130 0.000 0.951 210 S CA 0.713 58.765 58.200 -0.247 0.000 0.932 210 S CB -0.433 62.647 63.200 -0.200 0.000 0.777 210 S HN 1.135 nan 8.310 nan 0.000 0.508 211 S N 0.715 116.345 115.700 -0.117 0.000 3.631 211 S HA -0.132 4.341 4.470 0.006 0.000 0.366 211 S C -0.083 174.491 174.600 -0.043 0.000 0.993 211 S CA 0.850 59.014 58.200 -0.061 0.000 1.167 211 S CB -2.421 60.752 63.200 -0.044 0.000 0.909 211 S HN 0.738 nan 8.310 nan 0.000 0.478 212 T N 2.014 116.545 114.554 -0.038 0.000 2.809 212 T HA 0.416 4.769 4.350 0.006 0.000 0.296 212 T C -0.100 174.588 174.700 -0.019 0.000 1.015 212 T CA -0.592 61.498 62.100 -0.017 0.000 0.954 212 T CB 1.185 70.057 68.868 0.008 0.000 0.950 212 T HN 0.224 nan 8.240 nan 0.000 0.450 213 K N 2.567 122.950 120.400 -0.029 0.000 2.307 213 K HA 0.707 5.030 4.320 0.006 0.000 0.263 213 K C -1.252 175.320 176.600 -0.046 0.000 0.973 213 K CA -0.719 55.544 56.287 -0.040 0.000 0.846 213 K CB 1.875 34.355 32.500 -0.034 0.000 1.100 213 K HN 0.298 nan 8.250 nan 0.000 0.438 214 V N 3.256 123.130 119.914 -0.067 0.000 2.655 214 V HA 0.150 4.274 4.120 0.006 0.000 0.301 214 V C -1.337 174.700 176.094 -0.095 0.000 1.082 214 V CA -0.951 61.307 62.300 -0.070 0.000 0.899 214 V CB 2.037 33.815 31.823 -0.075 0.000 1.014 214 V HN 0.726 nan 8.190 nan 0.000 0.429 215 D N 3.918 124.272 120.400 -0.077 0.000 2.505 215 D HA 0.242 4.885 4.640 0.006 0.000 0.242 215 D C -0.045 176.214 176.300 -0.069 0.000 1.136 215 D CA -0.606 53.340 54.000 -0.090 0.000 0.954 215 D CB 1.465 42.231 40.800 -0.057 0.000 1.002 215 D HN 0.212 nan 8.370 nan 0.000 0.512 216 K N 1.517 121.860 120.400 -0.095 0.000 2.379 216 K HA 0.042 4.366 4.320 0.006 0.000 0.284 216 K C 0.043 176.636 176.600 -0.011 0.000 1.044 216 K CA -0.149 56.112 56.287 -0.042 0.000 0.974 216 K CB 0.581 33.053 32.500 -0.047 0.000 0.962 216 K HN 0.046 nan 8.250 nan 0.000 0.474 217 K N 6.547 126.978 120.400 0.052 0.000 2.292 217 K HA 0.184 4.507 4.320 0.006 0.000 0.270 217 K C -0.313 176.390 176.600 0.171 0.000 1.062 217 K CA -0.615 55.739 56.287 0.111 0.000 0.916 217 K CB 0.405 32.969 32.500 0.108 0.000 1.166 217 K HN 0.512 nan 8.250 nan 0.000 0.458 218 I N 5.247 125.947 120.570 0.216 0.000 2.752 218 I HA -0.045 4.128 4.170 0.006 0.000 0.289 218 I C 0.459 176.837 176.117 0.435 0.000 1.197 218 I CA 0.211 61.663 61.300 0.253 0.000 1.432 218 I CB 0.089 38.172 38.000 0.137 0.000 1.359 218 I HN 0.392 nan 8.210 nan 0.000 0.571 219 V N 5.589 125.756 119.914 0.423 0.000 2.971 219 V HA 0.611 4.734 4.120 0.006 0.000 0.309 219 V C -2.572 173.764 176.094 0.403 0.000 1.130 219 V CA -1.939 60.621 62.300 0.433 0.000 0.964 219 V CB 1.930 33.879 31.823 0.210 0.000 1.029 219 V HN 0.651 nan 8.190 nan 0.000 0.427 220 P HA 0.057 nan 4.420 nan 0.000 0.260 220 P C -0.180 177.190 177.300 0.117 0.000 1.172 220 P CA 0.290 63.462 63.100 0.120 0.000 0.760 220 P CB 0.311 31.900 31.700 -0.186 0.000 0.773 221 R N 1.923 122.509 120.500 0.144 0.000 2.679 221 R HA 0.322 4.666 4.340 0.006 0.000 0.268 221 R C 1.055 177.389 176.300 0.056 0.000 1.044 221 R CA -0.245 55.914 56.100 0.098 0.000 1.105 221 R CB 0.294 30.653 30.300 0.098 0.000 0.989 221 R HN 0.570 nan 8.270 nan 0.000 0.447 222 A N 0.000 122.846 122.820 0.044 0.000 2.254 222 A HA 0.000 4.323 4.320 0.006 0.000 0.244 222 A CA 0.000 52.053 52.037 0.027 0.000 0.836 222 A CB 0.000 19.015 19.000 0.024 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486