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 1vsp_1_F DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVRLKPGKA GAK 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.860 176.870 -0.017 0.000 1.165 7 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 7 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 8 P HA 0.562 nan 4.420 nan 0.000 0.318 8 P C -1.078 176.220 177.300 -0.004 0.000 1.309 8 P CA -0.048 63.048 63.100 -0.006 0.000 0.736 8 P CB 1.641 33.339 31.700 -0.005 0.000 1.440 9 I N -2.460 118.110 120.570 -0.000 0.000 2.494 9 I HA 0.096 4.266 4.170 -0.000 0.000 0.305 9 I C -2.561 173.559 176.117 0.005 0.000 1.954 9 I CA -1.098 60.204 61.300 0.003 0.000 1.006 9 I CB 0.805 38.809 38.000 0.006 0.000 1.650 9 I HN 0.258 nan 8.210 nan 0.000 0.559 10 P HA 0.025 nan 4.420 nan 0.000 0.230 10 P C 0.181 177.485 177.300 0.007 0.000 1.291 10 P CA 0.961 64.065 63.100 0.007 0.000 0.702 10 P CB 0.232 31.937 31.700 0.008 0.000 0.903 11 V N -2.089 117.830 119.914 0.008 0.000 3.426 11 V HA 0.148 4.268 4.120 -0.000 0.000 0.461 11 V C -2.284 173.815 176.094 0.008 0.000 1.576 11 V CA -0.755 61.550 62.300 0.007 0.000 1.732 11 V CB 0.375 32.201 31.823 0.006 0.000 1.199 11 V HN 0.420 nan 8.190 nan 0.000 0.603 12 P HA 0.172 nan 4.420 nan 0.000 0.275 12 P C 0.627 177.932 177.300 0.009 0.000 1.227 12 P CA 0.390 63.495 63.100 0.010 0.000 0.781 12 P CB 1.554 33.263 31.700 0.013 0.000 0.906 13 K N 0.861 121.264 120.400 0.006 0.000 3.539 13 K HA -0.319 4.001 4.320 -0.000 0.000 0.283 13 K C 0.928 177.531 176.600 0.005 0.000 1.072 13 K CA 2.069 58.359 56.287 0.004 0.000 1.092 13 K CB -1.584 30.919 32.500 0.004 0.000 1.433 13 K HN 0.847 nan 8.250 nan 0.000 0.429 14 G N -1.613 107.191 108.800 0.007 0.000 2.467 14 G HA2 0.017 3.977 3.960 -0.000 0.000 0.103 14 G HA3 0.017 3.977 3.960 -0.000 0.000 0.103 14 G C 0.687 175.591 174.900 0.008 0.000 1.456 14 G CA 0.992 46.096 45.100 0.007 0.000 1.071 14 G HN 1.241 nan 8.290 nan 0.000 0.307 15 V N -0.314 119.606 119.914 0.010 0.000 2.055 15 V HA -0.245 3.875 4.120 -0.000 0.000 0.094 15 V C 0.202 176.301 176.094 0.009 0.000 0.455 15 V CA 1.848 64.155 62.300 0.011 0.000 1.372 15 V CB -2.432 29.399 31.823 0.013 0.000 1.621 15 V HN 1.439 nan 8.190 nan 0.000 0.901 16 S N 1.175 116.880 115.700 0.008 0.000 2.430 16 S HA 0.660 5.130 4.470 -0.000 0.000 0.289 16 S C 0.540 175.144 174.600 0.007 0.000 1.143 16 S CA -0.038 58.166 58.200 0.007 0.000 1.067 16 S CB 1.410 64.614 63.200 0.006 0.000 0.964 16 S HN 1.582 nan 8.310 nan 0.000 0.485 17 V N 2.704 122.622 119.914 0.007 0.000 4.031 17 V HA 0.388 4.508 4.120 -0.000 0.000 0.263 17 V C 0.906 177.004 176.094 0.006 0.000 0.872 17 V CA 0.447 62.752 62.300 0.007 0.000 0.854 17 V CB 0.086 31.914 31.823 0.008 0.000 1.183 17 V HN 0.924 nan 8.190 nan 0.000 0.390 18 E N -2.434 117.770 120.200 0.006 0.000 3.091 18 E HA 0.345 4.695 4.350 -0.000 0.000 0.264 18 E C -1.196 175.407 176.600 0.005 0.000 1.170 18 E CA 0.664 57.067 56.400 0.005 0.000 1.898 18 E CB 1.777 31.480 29.700 0.005 0.000 2.460 18 E HN 0.782 nan 8.360 nan 0.000 1.009 19 V N 0.718 120.636 119.914 0.006 0.000 3.041 19 V HA 0.053 4.173 4.120 -0.000 0.000 0.441 19 V C -0.737 175.360 176.094 0.005 0.000 0.682 19 V CA 0.251 62.554 62.300 0.005 0.000 1.975 19 V CB -0.972 30.854 31.823 0.005 0.000 2.460 19 V HN 0.488 nan 8.190 nan 0.000 0.490 20 A N 7.099 129.923 122.820 0.006 0.000 2.486 20 A HA 1.087 5.407 4.320 -0.000 0.000 0.289 20 A C -2.670 174.917 177.584 0.005 0.000 1.176 20 A CA -1.632 50.409 52.037 0.005 0.000 0.757 20 A CB 1.721 20.724 19.000 0.006 0.000 1.337 20 A HN 0.713 nan 8.150 nan 0.000 0.423 21 P HA 0.033 nan 4.420 nan 0.000 0.225 21 P C 0.842 178.146 177.300 0.006 0.000 1.054 21 P CA 1.927 65.029 63.100 0.005 0.000 1.244 21 P CB -0.790 30.913 31.700 0.005 0.000 1.310 22 G N 2.898 111.701 108.800 0.006 0.000 2.283 22 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 22 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 22 G C -0.025 174.880 174.900 0.008 0.000 1.029 22 G CA -0.200 44.904 45.100 0.006 0.000 0.840 22 G HN 0.625 nan 8.290 nan 0.000 0.505 23 R N -1.132 119.372 120.500 0.008 0.000 2.549 23 R HA 0.398 4.737 4.340 -0.000 0.000 0.291 23 R C -0.728 175.577 176.300 0.009 0.000 1.164 23 R CA -0.891 55.215 56.100 0.009 0.000 0.973 23 R CB 1.973 32.279 30.300 0.009 0.000 1.210 23 R HN 0.090 nan 8.270 nan 0.000 0.422 24 V N 4.096 124.016 119.914 0.010 0.000 2.356 24 V HA 0.156 4.276 4.120 -0.000 0.000 0.258 24 V C 0.265 176.364 176.094 0.010 0.000 1.065 24 V CA -0.373 61.933 62.300 0.009 0.000 0.935 24 V CB 0.510 32.339 31.823 0.010 0.000 1.061 24 V HN 0.526 nan 8.190 nan 0.000 0.484 25 K N 3.990 124.395 120.400 0.009 0.000 2.312 25 K HA 0.438 4.758 4.320 -0.000 0.000 0.287 25 K C -0.228 176.377 176.600 0.008 0.000 1.062 25 K CA -0.429 55.864 56.287 0.009 0.000 0.934 25 K CB 1.456 33.961 32.500 0.008 0.000 1.027 25 K HN 0.432 nan 8.250 nan 0.000 0.478 26 V N 2.985 122.904 119.914 0.009 0.000 3.133 26 V HA 0.108 4.228 4.120 -0.000 0.000 0.305 26 V C 0.305 176.404 176.094 0.009 0.000 1.084 26 V CA -0.209 62.097 62.300 0.009 0.000 1.089 26 V CB 0.842 32.672 31.823 0.011 0.000 1.073 26 V HN 0.702 nan 8.190 nan 0.000 0.477 27 K N 0.926 121.331 120.400 0.008 0.000 2.756 27 K HA 0.500 4.820 4.320 -0.000 0.000 0.218 27 K C 0.176 176.781 176.600 0.008 0.000 1.057 27 K CA -0.038 56.253 56.287 0.007 0.000 1.056 27 K CB 0.878 33.382 32.500 0.006 0.000 1.235 27 K HN 0.905 nan 8.250 nan 0.000 0.547 28 G N 1.402 110.207 108.800 0.009 0.000 3.441 28 G HA2 0.220 4.180 3.960 -0.000 0.000 0.195 28 G HA3 0.220 4.180 3.960 -0.000 0.000 0.195 28 G C -1.776 173.128 174.900 0.006 0.000 1.633 28 G CA -0.406 44.699 45.100 0.009 0.000 0.895 28 G HN 0.364 nan 8.290 nan 0.000 0.654 29 P HA 0.148 nan 4.420 nan 0.000 0.263 29 P C -0.242 177.059 177.300 0.002 0.000 1.386 29 P CA 0.745 63.846 63.100 0.001 0.000 0.797 29 P CB -0.119 31.581 31.700 -0.001 0.000 1.381 30 K N -2.472 117.930 120.400 0.004 0.000 1.801 30 K HA 0.570 4.890 4.320 -0.000 0.000 0.309 30 K C 0.987 177.589 176.600 0.004 0.000 0.932 30 K CA -0.120 56.169 56.287 0.004 0.000 0.487 30 K CB -0.506 31.997 32.500 0.005 0.000 3.409 30 K HN -0.228 nan 8.250 nan 0.000 1.215 31 G N -0.577 108.226 108.800 0.005 0.000 2.818 31 G HA2 0.215 4.175 3.960 -0.000 0.000 0.170 31 G HA3 0.215 4.175 3.960 -0.000 0.000 0.170 31 G C -1.009 173.894 174.900 0.006 0.000 1.345 31 G CA -0.125 44.978 45.100 0.005 0.000 0.861 31 G HN 0.300 nan 8.290 nan 0.000 0.936 32 E N 0.601 120.805 120.200 0.007 0.000 2.302 32 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 32 E C -1.178 175.427 176.600 0.009 0.000 0.897 32 E CA -0.333 56.072 56.400 0.007 0.000 0.809 32 E CB 2.002 31.706 29.700 0.007 0.000 1.270 32 E HN 0.052 nan 8.360 nan 0.000 0.410 33 L N 2.875 124.104 121.223 0.009 0.000 2.732 33 L HA 0.320 4.660 4.340 -0.000 0.000 0.246 33 L C 0.390 177.266 176.870 0.011 0.000 1.407 33 L CA -0.361 54.485 54.840 0.011 0.000 0.861 33 L CB 0.533 42.599 42.059 0.012 0.000 1.161 33 L HN 0.538 nan 8.230 nan 0.000 0.510 34 E N 1.221 121.427 120.200 0.010 0.000 2.435 34 E HA 0.281 4.631 4.350 -0.000 0.000 0.256 34 E C -0.959 175.648 176.600 0.011 0.000 1.245 34 E CA -0.035 56.371 56.400 0.010 0.000 0.989 34 E CB 1.737 31.443 29.700 0.009 0.000 0.983 34 E HN 0.126 nan 8.360 nan 0.000 0.480 35 V N 3.485 123.406 119.914 0.011 0.000 2.818 35 V HA 0.237 4.357 4.120 -0.000 0.000 0.283 35 V C -2.709 173.392 176.094 0.012 0.000 1.366 35 V CA -1.396 60.911 62.300 0.012 0.000 0.934 35 V CB 2.007 33.839 31.823 0.014 0.000 1.100 35 V HN 0.628 nan 8.190 nan 0.000 0.447 36 P HA 0.326 nan 4.420 nan 0.000 0.268 36 P C -0.365 176.944 177.300 0.014 0.000 1.205 36 P CA 0.405 63.512 63.100 0.012 0.000 0.771 36 P CB 1.539 33.246 31.700 0.011 0.000 0.858 37 V N 0.089 120.012 119.914 0.014 0.000 3.145 37 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 37 V C 0.307 176.412 176.094 0.018 0.000 1.238 37 V CA -0.616 61.694 62.300 0.018 0.000 1.066 37 V CB 1.225 33.059 31.823 0.018 0.000 1.144 37 V HN 0.710 nan 8.190 nan 0.000 0.465 38 S N 0.550 116.263 115.700 0.022 0.000 2.623 38 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 38 S C -2.289 172.323 174.600 0.020 0.000 1.123 38 S CA -0.856 57.358 58.200 0.024 0.000 1.016 38 S CB 0.451 63.670 63.200 0.033 0.000 1.233 38 S HN 1.042 nan 8.310 nan 0.000 0.512 39 P HA 0.422 nan 4.420 nan 0.000 0.284 39 P C 0.004 177.302 177.300 -0.004 0.000 1.292 39 P CA -0.235 62.873 63.100 0.014 0.000 0.800 39 P CB 0.361 32.076 31.700 0.025 0.000 1.188 40 E N -2.181 118.007 120.200 -0.021 0.000 5.224 40 E HA -0.282 4.069 4.350 -0.000 0.000 0.171 40 E C 0.007 176.572 176.600 -0.059 0.000 1.375 40 E CA 1.785 58.151 56.400 -0.057 0.000 2.098 40 E CB -1.380 28.250 29.700 -0.116 0.000 1.920 40 E HN 0.408 nan 8.360 nan 0.000 0.310 41 M N 0.986 120.557 119.600 -0.048 0.000 2.120 41 M HA 0.183 4.663 4.480 -0.000 0.000 0.354 41 M C 0.164 176.463 176.300 -0.001 0.000 1.287 41 M CA 0.872 56.155 55.300 -0.027 0.000 1.103 41 M CB 0.825 33.417 32.600 -0.013 0.000 1.623 41 M HN 0.116 nan 8.290 nan 0.000 0.471 42 R N 2.044 122.545 120.500 0.002 0.000 2.606 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.202 42 R C -1.375 174.931 176.300 0.009 0.000 1.371 42 R CA -0.441 55.665 56.100 0.008 0.000 1.355 42 R CB -0.659 29.643 30.300 0.004 0.000 1.477 42 R HN 0.478 nan 8.270 nan 0.000 0.775 43 V N 1.568 121.491 119.914 0.015 0.000 2.521 43 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 43 V C 0.703 176.805 176.094 0.012 0.000 1.034 43 V CA -0.125 62.183 62.300 0.014 0.000 1.045 43 V CB 1.373 33.209 31.823 0.022 0.000 0.974 43 V HN 0.368 nan 8.190 nan 0.000 0.480 44 V N 7.346 127.265 119.914 0.008 0.000 3.264 44 V HA 0.143 4.263 4.120 -0.000 0.000 0.304 44 V C 1.405 177.504 176.094 0.007 0.000 1.086 44 V CA 0.984 63.288 62.300 0.007 0.000 1.090 44 V CB 1.837 33.663 31.823 0.005 0.000 1.112 44 V HN 0.873 nan 8.190 nan 0.000 0.472 45 V N 2.338 122.256 119.914 0.007 0.000 2.660 45 V HA -0.140 3.980 4.120 -0.000 0.000 0.257 45 V C 1.570 177.668 176.094 0.005 0.000 1.088 45 V CA 2.211 64.514 62.300 0.006 0.000 1.106 45 V CB -1.413 30.414 31.823 0.006 0.000 0.686 45 V HN 1.191 nan 8.190 nan 0.000 0.481 46 E N 1.111 121.314 120.200 0.005 0.000 2.023 46 E HA -0.264 4.086 4.350 -0.000 0.000 0.164 46 E C 0.013 176.615 176.600 0.004 0.000 1.456 46 E CA 0.711 57.114 56.400 0.004 0.000 0.617 46 E CB -1.392 28.311 29.700 0.005 0.000 1.042 46 E HN 0.896 nan 8.360 nan 0.000 0.301 47 E N -0.302 119.901 120.200 0.004 0.000 2.966 47 E HA -0.231 4.119 4.350 -0.000 0.000 0.153 47 E C 0.777 177.379 176.600 0.003 0.000 1.949 47 E CA 0.375 56.777 56.400 0.003 0.000 0.672 47 E CB -1.360 28.342 29.700 0.003 0.000 1.072 47 E HN 0.827 nan 8.360 nan 0.000 0.344 48 G N 0.728 109.530 108.800 0.004 0.000 2.468 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.311 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.311 48 G C 0.190 175.092 174.900 0.003 0.000 0.942 48 G CA 0.788 45.890 45.100 0.004 0.000 0.893 48 G HN 0.529 nan 8.290 nan 0.000 0.513 49 V N -1.761 118.155 119.914 0.003 0.000 3.077 49 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 49 V C -0.522 175.574 176.094 0.003 0.000 1.276 49 V CA -0.851 61.450 62.300 0.002 0.000 0.993 49 V CB 2.581 34.405 31.823 0.002 0.000 1.076 49 V HN 0.227 nan 8.190 nan 0.000 0.434 50 V N 3.597 123.512 119.914 0.002 0.000 2.398 50 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 50 V C 0.258 176.356 176.094 0.007 0.000 1.014 50 V CA -0.554 61.748 62.300 0.004 0.000 0.838 50 V CB 1.505 33.330 31.823 0.002 0.000 1.018 50 V HN 0.832 nan 8.190 nan 0.000 0.432 51 R N 2.864 123.372 120.500 0.014 0.000 4.680 51 R HA 0.195 4.535 4.340 -0.000 0.000 0.222 51 R C 0.414 176.739 176.300 0.042 0.000 1.803 51 R CA -0.332 55.781 56.100 0.022 0.000 1.560 51 R CB 0.328 30.639 30.300 0.018 0.000 1.412 51 R HN 0.764 nan 8.270 nan 0.000 0.815 52 V N -0.356 119.587 119.914 0.048 0.000 3.417 52 V HA -0.256 3.864 4.120 -0.000 0.000 0.269 52 V C 0.486 176.653 176.094 0.121 0.000 1.071 52 V CA 0.669 63.025 62.300 0.094 0.000 1.170 52 V CB -0.848 31.034 31.823 0.099 0.000 0.707 52 V HN 0.599 nan 8.190 nan 0.000 0.388 53 E N 5.875 126.112 120.200 0.061 0.000 2.414 53 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 53 E C 0.443 177.035 176.600 -0.014 0.000 1.000 53 E CA -0.270 56.141 56.400 0.019 0.000 0.914 53 E CB 0.504 30.205 29.700 0.002 0.000 0.948 53 E HN 0.967 nan 8.360 nan 0.000 0.444 54 R N 2.661 123.115 120.500 -0.077 0.000 2.752 54 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 54 R C -2.419 173.753 176.300 -0.214 0.000 1.026 54 R CA -1.461 54.530 56.100 -0.181 0.000 0.901 54 R CB 0.500 30.626 30.300 -0.290 0.000 1.243 54 R HN 0.305 nan 8.270 nan 0.000 0.463 55 P HA 0.068 nan 4.420 nan 0.000 0.239 55 P C 0.156 177.317 177.300 -0.232 0.000 1.302 55 P CA 0.192 63.070 63.100 -0.370 0.000 0.676 55 P CB 0.105 31.337 31.700 -0.781 0.000 1.093 56 S N -1.868 113.723 115.700 -0.180 0.000 2.650 56 S HA 0.040 4.510 4.470 -0.000 0.000 0.182 56 S C 1.186 175.799 174.600 0.021 0.000 0.832 56 S CA 0.781 58.960 58.200 -0.035 0.000 0.860 56 S CB -0.235 62.975 63.200 0.017 0.000 0.818 56 S HN 0.561 nan 8.310 nan 0.000 0.600 57 D N -0.181 120.296 120.400 0.129 0.000 1.847 57 D HA -0.031 4.609 4.640 -0.000 0.000 0.433 57 D C -0.721 175.643 176.300 0.107 0.000 1.046 57 D CA 0.142 54.205 54.000 0.105 0.000 1.009 57 D CB -0.189 40.639 40.800 0.047 0.000 1.834 57 D HN 0.432 nan 8.370 nan 0.000 0.542 58 E N 3.018 123.267 120.200 0.081 0.000 2.864 58 E HA -0.247 4.103 4.350 -0.000 0.000 0.285 58 E C 1.134 177.659 176.600 -0.126 0.000 0.965 58 E CA 0.625 57.004 56.400 -0.035 0.000 0.985 58 E CB 0.793 30.455 29.700 -0.063 0.000 1.000 58 E HN 0.275 nan 8.360 nan 0.000 0.475 59 R N 2.559 123.000 120.500 -0.098 0.000 2.288 59 R HA -0.346 3.994 4.340 -0.000 0.000 0.239 59 R C 2.031 178.251 176.300 -0.134 0.000 1.109 59 R CA 2.690 58.735 56.100 -0.092 0.000 0.896 59 R CB -0.313 29.941 30.300 -0.077 0.000 0.967 59 R HN 0.624 nan 8.270 nan 0.000 0.420 60 R N -0.351 120.010 120.500 -0.232 0.000 2.133 60 R HA -0.185 4.155 4.340 -0.000 0.000 0.245 60 R C 2.278 178.477 176.300 -0.169 0.000 1.137 60 R CA 2.251 58.210 56.100 -0.236 0.000 0.947 60 R CB -1.348 28.758 30.300 -0.324 0.000 0.865 60 R HN 0.652 nan 8.270 nan 0.000 0.437 61 H N 0.121 119.166 119.070 -0.042 0.000 2.321 61 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 61 H C 2.033 177.315 175.328 -0.077 0.000 1.087 61 H CA 1.253 57.253 56.048 -0.081 0.000 1.319 61 H CB -0.291 29.411 29.762 -0.101 0.000 1.379 61 H HN 0.004 nan 8.280 nan 0.000 0.501 62 K N 0.684 121.116 120.400 0.052 0.000 2.360 62 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 62 K C 1.616 178.241 176.600 0.042 0.000 1.046 62 K CA 0.587 56.897 56.287 0.038 0.000 0.945 62 K CB 0.170 32.684 32.500 0.024 0.000 0.750 62 K HN 0.060 nan 8.250 nan 0.000 0.464 63 S N -0.504 115.211 115.700 0.025 0.000 2.664 63 S HA 0.163 4.633 4.470 -0.000 0.000 0.245 63 S C 0.450 175.074 174.600 0.040 0.000 1.019 63 S CA -0.365 57.851 58.200 0.026 0.000 0.996 63 S CB -0.045 63.156 63.200 0.001 0.000 0.878 63 S HN 0.270 nan 8.310 nan 0.000 0.493 64 L N -1.971 119.295 121.223 0.071 0.000 2.902 64 L HA 0.571 4.911 4.340 -0.000 0.000 0.254 64 L C 0.361 177.329 176.870 0.165 0.000 1.115 64 L CA 0.078 54.973 54.840 0.091 0.000 0.947 64 L CB -0.665 41.443 42.059 0.081 0.000 1.369 64 L HN 0.177 nan 8.230 nan 0.000 0.538 65 H N 1.072 120.163 119.070 0.034 0.000 2.955 65 H HA 0.462 5.018 4.556 -0.000 0.000 0.290 65 H C 0.942 176.281 175.328 0.017 0.000 1.047 65 H CA 0.668 56.732 56.048 0.026 0.000 1.484 65 H CB 0.714 30.492 29.762 0.027 0.000 1.501 65 H HN 0.530 nan 8.280 nan 0.000 0.521 66 G N 3.158 111.965 108.800 0.013 0.000 4.020 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.195 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.195 66 G C 0.611 175.505 174.900 -0.011 0.000 1.819 66 G CA 0.167 45.257 45.100 -0.016 0.000 1.109 66 G HN 0.500 nan 8.290 nan 0.000 0.385 67 L N 1.888 123.124 121.223 0.022 0.000 1.993 67 L HA 0.260 4.600 4.340 -0.000 0.000 0.206 67 L C 2.806 179.692 176.870 0.028 0.000 1.074 67 L CA 3.510 58.364 54.840 0.022 0.000 0.746 67 L CB -0.983 41.095 42.059 0.031 0.000 0.896 67 L HN 0.344 nan 8.230 nan 0.000 0.435 68 T N -0.156 114.436 114.554 0.062 0.000 2.996 68 T HA -0.189 4.161 4.350 -0.000 0.000 0.271 68 T C 1.865 176.599 174.700 0.057 0.000 1.126 68 T CA 1.351 63.502 62.100 0.084 0.000 1.103 68 T CB -0.514 68.441 68.868 0.145 0.000 0.870 68 T HN 0.390 nan 8.240 nan 0.000 0.528 69 R N 1.352 121.840 120.500 -0.019 0.000 2.210 69 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 69 R C 2.075 178.328 176.300 -0.079 0.000 1.010 69 R CA 1.481 57.497 56.100 -0.140 0.000 1.008 69 R CB 0.005 30.133 30.300 -0.287 0.000 0.923 69 R HN 0.527 nan 8.270 nan 0.000 0.469 70 T N -2.095 112.436 114.554 -0.039 0.000 2.978 70 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 70 T C 1.660 176.356 174.700 -0.007 0.000 1.018 70 T CA -0.075 62.010 62.100 -0.025 0.000 1.026 70 T CB -0.083 68.771 68.868 -0.023 0.000 1.032 70 T HN 0.035 nan 8.240 nan 0.000 0.485 71 L N 1.651 122.876 121.223 0.002 0.000 2.318 71 L HA -0.241 4.099 4.340 -0.000 0.000 0.240 71 L C 1.815 178.691 176.870 0.011 0.000 1.135 71 L CA 2.219 57.065 54.840 0.010 0.000 0.850 71 L CB -0.581 41.488 42.059 0.016 0.000 0.970 71 L HN 0.520 nan 8.230 nan 0.000 0.442 72 I N -2.974 117.602 120.570 0.010 0.000 4.240 72 I HA 0.136 4.306 4.170 -0.000 0.000 0.331 72 I C 1.953 178.076 176.117 0.010 0.000 1.381 72 I CA 0.523 61.831 61.300 0.012 0.000 1.136 72 I CB -0.141 37.867 38.000 0.014 0.000 1.137 72 I HN 0.229 nan 8.210 nan 0.000 0.411 73 A N 1.728 124.550 122.820 0.004 0.000 1.933 73 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 73 A C 1.972 179.559 177.584 0.004 0.000 1.175 73 A CA 1.749 53.787 52.037 0.001 0.000 0.628 73 A CB -0.496 18.498 19.000 -0.010 0.000 0.814 73 A HN 0.407 nan 8.150 nan 0.000 0.444 74 N N 0.552 119.255 118.700 0.005 0.000 2.244 74 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 74 N C 1.897 177.422 175.510 0.025 0.000 1.016 74 N CA 1.322 54.378 53.050 0.009 0.000 0.866 74 N CB -0.549 37.943 38.487 0.007 0.000 0.980 74 N HN 0.490 nan 8.380 nan 0.000 0.430 75 A N 1.414 124.249 122.820 0.024 0.000 1.859 75 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 75 A C 2.537 180.143 177.584 0.038 0.000 1.198 75 A CA 2.559 54.615 52.037 0.031 0.000 0.629 75 A CB -1.148 17.867 19.000 0.024 0.000 0.830 75 A HN 0.196 nan 8.150 nan 0.000 0.446 76 V N -2.214 117.718 119.914 0.031 0.000 2.343 76 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 76 V C 2.254 178.378 176.094 0.049 0.000 1.051 76 V CA 2.417 64.737 62.300 0.033 0.000 1.036 76 V CB -0.966 30.871 31.823 0.024 0.000 0.654 76 V HN 0.426 nan 8.190 nan 0.000 0.451 77 K N 1.742 122.172 120.400 0.049 0.000 2.113 77 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 77 K C 2.034 178.719 176.600 0.142 0.000 1.047 77 K CA 1.938 58.266 56.287 0.069 0.000 0.928 77 K CB -0.936 31.583 32.500 0.031 0.000 0.716 77 K HN 0.647 nan 8.250 nan 0.000 0.446 78 G N 0.192 109.072 108.800 0.133 0.000 2.777 78 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 78 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 78 G C 1.372 176.339 174.900 0.111 0.000 1.149 78 G CA 0.540 45.758 45.100 0.196 0.000 0.785 78 G HN 0.249 nan 8.290 nan 0.000 0.536 79 V N -1.498 118.456 119.914 0.068 0.000 3.041 79 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 79 V C 2.462 178.562 176.094 0.010 0.000 1.105 79 V CA 1.813 64.131 62.300 0.030 0.000 1.125 79 V CB -0.191 31.647 31.823 0.025 0.000 0.730 79 V HN 0.237 nan 8.190 nan 0.000 0.479 80 S N -0.113 115.604 115.700 0.028 0.000 2.462 80 S HA -0.265 4.205 4.470 -0.000 0.000 0.243 80 S C 1.668 176.227 174.600 -0.068 0.000 1.003 80 S CA 2.367 60.570 58.200 0.005 0.000 0.970 80 S CB -0.126 63.112 63.200 0.063 0.000 0.762 80 S HN 0.943 nan 8.310 nan 0.000 0.510 81 E N -2.242 117.882 120.200 -0.126 0.000 2.628 81 E HA 0.213 4.563 4.350 -0.000 0.000 0.275 81 E C 0.190 176.687 176.600 -0.172 0.000 1.118 81 E CA 0.617 56.901 56.400 -0.193 0.000 1.989 81 E CB 0.137 29.628 29.700 -0.348 0.000 2.738 81 E HN 0.420 nan 8.360 nan 0.000 1.053 82 G N 1.344 110.008 108.800 -0.226 0.000 2.423 82 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.234 82 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.234 82 G C -1.392 173.444 174.900 -0.107 0.000 2.480 82 G CA -0.387 44.649 45.100 -0.107 0.000 0.953 82 G HN 0.083 nan 8.290 nan 0.000 0.575 83 Y N 1.789 122.095 120.300 0.010 0.000 2.620 83 Y HA 0.532 5.082 4.550 -0.000 0.000 0.352 83 Y C 1.156 177.063 175.900 0.012 0.000 1.140 83 Y CA 0.769 58.873 58.100 0.007 0.000 1.529 83 Y CB 0.532 38.993 38.460 0.001 0.000 1.321 83 Y HN 0.361 nan 8.280 nan 0.000 0.501 84 S N 1.664 117.450 115.700 0.144 0.000 3.121 84 S HA 0.694 5.164 4.470 -0.000 0.000 0.324 84 S C -0.821 173.833 174.600 0.089 0.000 1.192 84 S CA -1.177 57.088 58.200 0.108 0.000 0.937 84 S CB 2.057 65.315 63.200 0.096 0.000 1.336 84 S HN 0.356 nan 8.310 nan 0.000 0.664 85 K N 0.586 121.047 120.400 0.101 0.000 2.283 85 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 85 K C -1.494 175.187 176.600 0.135 0.000 1.066 85 K CA -0.939 55.410 56.287 0.104 0.000 0.891 85 K CB 1.174 33.725 32.500 0.085 0.000 1.438 85 K HN 0.716 nan 8.250 nan 0.000 0.464 86 E N 0.771 121.057 120.200 0.144 0.000 2.343 86 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 86 E C -1.055 175.635 176.600 0.150 0.000 0.895 86 E CA -0.965 55.512 56.400 0.128 0.000 0.767 86 E CB 1.417 31.168 29.700 0.084 0.000 1.248 86 E HN 0.101 nan 8.360 nan 0.000 0.440 87 L N 3.096 124.376 121.223 0.096 0.000 2.287 87 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 87 L C -0.187 176.691 176.870 0.012 0.000 1.022 87 L CA -0.642 54.228 54.840 0.050 0.000 0.814 87 L CB 0.945 42.993 42.059 -0.017 0.000 1.217 87 L HN 0.690 nan 8.230 nan 0.000 0.420 88 L N 4.674 125.904 121.223 0.011 0.000 2.365 88 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 88 L C -0.685 176.119 176.870 -0.109 0.000 1.033 88 L CA -0.588 54.222 54.840 -0.049 0.000 0.802 88 L CB 1.846 43.895 42.059 -0.017 0.000 1.267 88 L HN 0.490 nan 8.230 nan 0.000 0.457 89 I N 0.219 120.651 120.570 -0.229 0.000 2.846 89 I HA 0.676 4.846 4.170 -0.000 0.000 0.307 89 I C -0.951 174.983 176.117 -0.304 0.000 1.053 89 I CA -0.729 60.408 61.300 -0.271 0.000 1.050 89 I CB 1.726 39.520 38.000 -0.343 0.000 1.239 89 I HN 0.525 nan 8.210 nan 0.000 0.439 90 K N 1.437 121.769 120.400 -0.114 0.000 2.439 90 K HA 0.846 5.166 4.320 -0.000 0.000 0.260 90 K C 0.336 177.035 176.600 0.165 0.000 1.032 90 K CA -0.393 55.933 56.287 0.065 0.000 0.882 90 K CB 0.942 33.482 32.500 0.067 0.000 1.420 90 K HN 1.191 nan 8.250 nan 0.000 0.455 91 G N 1.139 110.067 108.800 0.213 0.000 2.889 91 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.308 91 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.308 91 G C 0.208 175.244 174.900 0.227 0.000 1.248 91 G CA 0.549 45.750 45.100 0.169 0.000 0.982 91 G HN 1.052 nan 8.290 nan 0.000 0.571 92 I N -0.552 120.148 120.570 0.216 0.000 2.864 92 I HA 0.597 4.767 4.170 -0.000 0.000 0.328 92 I C 0.693 176.941 176.117 0.219 0.000 1.436 92 I CA 0.711 62.146 61.300 0.224 0.000 0.821 92 I CB 0.148 38.218 38.000 0.116 0.000 2.121 92 I HN 1.054 nan 8.210 nan 0.000 0.582 93 G N 0.574 109.514 108.800 0.233 0.000 3.936 93 G HA2 0.164 4.124 3.960 -0.000 0.000 0.296 93 G HA3 0.164 4.124 3.960 -0.000 0.000 0.296 93 G C -0.273 174.665 174.900 0.064 0.000 1.121 93 G CA -0.134 45.026 45.100 0.101 0.000 0.899 93 G HN 0.363 nan 8.290 nan 0.000 0.542 94 Y N 1.250 121.561 120.300 0.018 0.000 3.040 94 Y HA 0.335 4.885 4.550 -0.000 0.000 0.392 94 Y C 0.958 176.868 175.900 0.016 0.000 1.105 94 Y CA -0.001 58.111 58.100 0.018 0.000 1.950 94 Y CB -0.121 38.351 38.460 0.020 0.000 2.014 94 Y HN 0.030 nan 8.280 nan 0.000 0.433 95 R N 0.696 121.249 120.500 0.087 0.000 2.569 95 R HA 0.738 5.078 4.340 -0.000 0.000 0.293 95 R C -0.928 175.387 176.300 0.025 0.000 1.186 95 R CA -0.371 55.765 56.100 0.060 0.000 0.956 95 R CB 1.276 31.606 30.300 0.050 0.000 1.196 95 R HN 0.272 nan 8.270 nan 0.000 0.444 96 A N 2.425 125.268 122.820 0.039 0.000 2.552 96 A HA 0.925 5.245 4.320 -0.000 0.000 0.288 96 A C -1.073 176.558 177.584 0.079 0.000 1.193 96 A CA -0.685 51.383 52.037 0.051 0.000 0.713 96 A CB 2.174 21.211 19.000 0.062 0.000 1.305 96 A HN 0.639 nan 8.150 nan 0.000 0.424 97 R N -1.978 118.607 120.500 0.141 0.000 3.110 97 R HA 0.412 4.752 4.340 -0.000 0.000 0.287 97 R C -2.329 174.121 176.300 0.251 0.000 0.969 97 R CA -0.531 55.650 56.100 0.135 0.000 0.828 97 R CB 0.560 30.902 30.300 0.069 0.000 1.354 97 R HN 1.117 nan 8.270 nan 0.000 0.524 98 L N -0.083 121.209 121.223 0.115 0.000 2.409 98 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 98 L C 0.005 176.910 176.870 0.058 0.000 0.980 98 L CA -1.001 53.918 54.840 0.131 0.000 0.826 98 L CB 1.755 43.662 42.059 -0.253 0.000 1.268 98 L HN 0.324 nan 8.230 nan 0.000 0.407 99 V N 1.764 121.733 119.914 0.092 0.000 5.856 99 V HA 0.289 4.409 4.120 -0.000 0.000 0.254 99 V C 1.500 177.613 176.094 0.032 0.000 1.440 99 V CA 0.472 62.800 62.300 0.047 0.000 0.700 99 V CB 0.099 31.949 31.823 0.045 0.000 1.340 99 V HN 0.954 nan 8.190 nan 0.000 0.353 100 G N -0.807 108.012 108.800 0.030 0.000 3.455 100 G HA2 0.349 4.309 3.960 -0.000 0.000 0.250 100 G HA3 0.349 4.309 3.960 -0.000 0.000 0.250 100 G C 0.787 175.709 174.900 0.036 0.000 1.071 100 G CA 0.733 45.846 45.100 0.022 0.000 1.812 100 G HN 0.700 nan 8.290 nan 0.000 0.643 101 R N -1.550 118.982 120.500 0.054 0.000 2.252 101 R HA -0.165 4.175 4.340 -0.000 0.000 0.253 101 R C 1.297 177.728 176.300 0.217 0.000 0.643 101 R CA 1.828 57.988 56.100 0.099 0.000 1.646 101 R CB -1.677 28.666 30.300 0.072 0.000 1.298 101 R HN 0.999 nan 8.270 nan 0.000 0.491 102 A N 1.183 124.092 122.820 0.149 0.000 2.275 102 A HA 0.444 4.764 4.320 -0.000 0.000 0.276 102 A C 0.041 177.750 177.584 0.208 0.000 1.232 102 A CA 0.731 52.844 52.037 0.127 0.000 0.814 102 A CB -0.010 19.022 19.000 0.054 0.000 1.145 102 A HN 0.380 nan 8.150 nan 0.000 0.508 103 L N -0.737 120.512 121.223 0.043 0.000 2.376 103 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 103 L C -0.814 176.048 176.870 -0.013 0.000 0.987 103 L CA -0.450 54.394 54.840 0.005 0.000 0.828 103 L CB 1.682 43.529 42.059 -0.353 0.000 1.249 103 L HN 0.846 nan 8.230 nan 0.000 0.409 104 E N 5.330 125.547 120.200 0.029 0.000 2.042 104 E HA 0.272 4.622 4.350 -0.000 0.000 0.260 104 E C -1.509 175.069 176.600 -0.037 0.000 0.975 104 E CA -0.302 56.087 56.400 -0.019 0.000 0.799 104 E CB 0.591 30.285 29.700 -0.009 0.000 1.131 104 E HN 0.396 nan 8.360 nan 0.000 0.423 105 L N 3.801 124.980 121.223 -0.073 0.000 2.343 105 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 105 L C -0.898 175.902 176.870 -0.118 0.000 1.056 105 L CA -0.158 54.636 54.840 -0.077 0.000 0.804 105 L CB 1.630 43.641 42.059 -0.079 0.000 1.203 105 L HN 0.591 nan 8.230 nan 0.000 0.440 106 T N 3.604 118.101 114.554 -0.096 0.000 3.105 106 T HA 0.515 4.865 4.350 -0.000 0.000 0.321 106 T C 0.186 174.850 174.700 -0.061 0.000 1.135 106 T CA -0.379 61.646 62.100 -0.124 0.000 1.053 106 T CB 2.207 71.010 68.868 -0.109 0.000 1.133 106 T HN 0.371 nan 8.240 nan 0.000 0.463 107 V N 0.862 120.736 119.914 -0.067 0.000 3.889 107 V HA 0.640 4.760 4.120 -0.000 0.000 0.184 107 V C 1.173 177.294 176.094 0.046 0.000 1.311 107 V CA 0.716 63.028 62.300 0.020 0.000 1.277 107 V CB -0.061 31.805 31.823 0.072 0.000 1.364 107 V HN 0.920 nan 8.190 nan 0.000 0.567 108 G N -0.643 108.200 108.800 0.072 0.000 3.259 108 G HA2 0.502 4.462 3.960 -0.000 0.000 0.178 108 G HA3 0.502 4.462 3.960 -0.000 0.000 0.178 108 G C 0.313 175.228 174.900 0.025 0.000 1.129 108 G CA 0.127 45.322 45.100 0.159 0.000 0.816 108 G HN 0.383 nan 8.290 nan 0.000 0.634 109 F N 0.807 120.772 119.950 0.026 0.000 3.387 109 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 109 F C 1.121 176.943 175.800 0.037 0.000 1.466 109 F CA 0.435 58.450 58.000 0.025 0.000 1.488 109 F CB -1.779 37.230 39.000 0.015 0.000 0.684 109 F HN 0.560 nan 8.300 nan 0.000 0.595 110 S N 0.068 115.603 115.700 -0.276 0.000 2.580 110 S HA 0.108 4.578 4.470 -0.000 0.000 0.266 110 S C 0.851 175.282 174.600 -0.281 0.000 1.354 110 S CA 0.373 58.455 58.200 -0.197 0.000 1.008 110 S CB 0.527 63.684 63.200 -0.070 0.000 0.898 110 S HN 0.758 nan 8.310 nan 0.000 0.555 111 H N 1.923 120.880 119.070 -0.188 0.000 2.399 111 H HA 0.271 4.827 4.556 -0.000 0.000 0.300 111 H C -1.733 173.510 175.328 -0.141 0.000 1.048 111 H CA 0.388 56.345 56.048 -0.151 0.000 1.370 111 H CB -0.442 29.270 29.762 -0.083 0.000 1.428 111 H HN 0.364 nan 8.280 nan 0.000 0.534 112 P HA 0.120 nan 4.420 nan 0.000 0.274 112 P C -0.973 176.208 177.300 -0.197 0.000 1.504 112 P CA 0.010 62.961 63.100 -0.249 0.000 1.011 112 P CB 1.403 33.049 31.700 -0.090 0.000 1.366 113 V N 4.513 124.290 119.914 -0.229 0.000 2.370 113 V HA 0.062 4.182 4.120 -0.000 0.000 0.279 113 V C 0.808 176.835 176.094 -0.111 0.000 1.280 113 V CA -0.700 61.510 62.300 -0.150 0.000 1.392 113 V CB 1.037 32.761 31.823 -0.164 0.000 1.464 113 V HN 0.339 nan 8.190 nan 0.000 0.525 114 V N 4.094 123.953 119.914 -0.092 0.000 2.405 114 V HA 0.369 4.489 4.120 -0.000 0.000 0.264 114 V C 0.164 176.230 176.094 -0.046 0.000 1.048 114 V CA 0.353 62.614 62.300 -0.067 0.000 0.966 114 V CB 1.351 33.140 31.823 -0.055 0.000 1.015 114 V HN 0.418 nan 8.190 nan 0.000 0.477 115 V N 6.457 126.343 119.914 -0.048 0.000 2.973 115 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 115 V C -0.090 175.987 176.094 -0.028 0.000 1.066 115 V CA -0.887 61.386 62.300 -0.045 0.000 1.021 115 V CB 1.866 33.646 31.823 -0.073 0.000 1.076 115 V HN 0.785 nan 8.190 nan 0.000 0.462 116 E N 2.472 122.658 120.200 -0.024 0.000 2.171 116 E HA 0.366 4.716 4.350 -0.000 0.000 0.271 116 E C -2.631 173.965 176.600 -0.007 0.000 0.916 116 E CA -2.296 54.098 56.400 -0.010 0.000 0.774 116 E CB 1.572 31.267 29.700 -0.008 0.000 1.128 116 E HN 0.444 nan 8.360 nan 0.000 0.403 117 P HA 0.037 nan 4.420 nan 0.000 0.259 117 P C -2.127 175.181 177.300 0.014 0.000 1.211 117 P CA -0.505 62.609 63.100 0.022 0.000 0.810 117 P CB 0.128 31.849 31.700 0.035 0.000 0.815 118 P HA 0.245 nan 4.420 nan 0.000 0.341 118 P C 0.876 178.186 177.300 0.015 0.000 1.349 118 P CA 0.024 63.127 63.100 0.005 0.000 0.830 118 P CB 0.990 32.685 31.700 -0.008 0.000 1.986 119 E N -0.174 120.034 120.200 0.013 0.000 2.546 119 E HA 0.072 4.422 4.350 -0.000 0.000 0.307 119 E C 1.417 178.034 176.600 0.028 0.000 0.688 119 E CA 0.835 57.245 56.400 0.017 0.000 1.855 119 E CB -1.256 28.452 29.700 0.013 0.000 1.494 119 E HN 0.560 nan 8.360 nan 0.000 0.550 120 G N 1.749 110.566 108.800 0.028 0.000 3.541 120 G HA2 0.166 4.126 3.960 -0.000 0.000 0.253 120 G HA3 0.166 4.126 3.960 -0.000 0.000 0.253 120 G C 0.372 175.306 174.900 0.057 0.000 1.017 120 G CA -0.229 44.895 45.100 0.040 0.000 1.832 120 G HN 0.205 nan 8.290 nan 0.000 0.649 121 I N 1.715 122.329 120.570 0.074 0.000 3.731 121 I HA 0.118 4.288 4.170 -0.000 0.000 0.316 121 I C 0.190 176.483 176.117 0.292 0.000 1.395 121 I CA -0.078 61.286 61.300 0.105 0.000 1.294 121 I CB -0.276 37.754 38.000 0.050 0.000 1.238 121 I HN 0.029 nan 8.210 nan 0.000 0.437 122 T N 3.027 117.721 114.554 0.235 0.000 2.910 122 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 122 T C -0.621 174.314 174.700 0.391 0.000 1.015 122 T CA 0.177 62.423 62.100 0.243 0.000 1.094 122 T CB 0.713 69.632 68.868 0.085 0.000 0.968 122 T HN 0.351 nan 8.240 nan 0.000 0.521 123 F N -0.494 119.455 119.950 -0.003 0.000 2.660 123 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 123 F C -1.302 174.496 175.800 -0.003 0.000 1.099 123 F CA -1.399 56.600 58.000 -0.002 0.000 1.061 123 F CB 0.788 39.784 39.000 -0.006 0.000 1.300 123 F HN 0.196 nan 8.300 nan 0.000 0.479 124 E N 2.924 123.104 120.200 -0.033 0.000 2.092 124 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 124 E C -0.591 175.992 176.600 -0.029 0.000 0.919 124 E CA -0.804 55.534 56.400 -0.104 0.000 0.760 124 E CB 1.693 31.354 29.700 -0.064 0.000 1.106 124 E HN 0.739 nan 8.360 nan 0.000 0.408 125 V N 2.691 122.569 119.914 -0.060 0.000 2.521 125 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 125 V C -1.803 174.289 176.094 -0.003 0.000 1.034 125 V CA -0.863 61.439 62.300 0.003 0.000 1.045 125 V CB 1.083 32.911 31.823 0.008 0.000 0.974 125 V HN 0.611 nan 8.190 nan 0.000 0.480 126 P HA 0.264 nan 4.420 nan 0.000 0.260 126 P C 0.787 178.106 177.300 0.032 0.000 1.203 126 P CA 0.348 63.459 63.100 0.018 0.000 0.866 126 P CB 0.940 32.654 31.700 0.023 0.000 1.163 127 E N 0.156 120.382 120.200 0.043 0.000 2.465 127 E HA 0.132 4.482 4.350 -0.000 0.000 0.209 127 E C -1.287 175.361 176.600 0.079 0.000 0.951 127 E CA 0.054 56.497 56.400 0.071 0.000 0.997 127 E CB -0.363 29.399 29.700 0.103 0.000 1.025 127 E HN 0.384 nan 8.360 nan 0.000 0.500 128 P HA 0.076 nan 4.420 nan 0.000 0.214 128 P C 0.282 177.612 177.300 0.049 0.000 1.826 128 P CA 0.359 63.487 63.100 0.046 0.000 0.977 128 P CB 0.266 31.989 31.700 0.038 0.000 1.930 129 T N -2.162 112.410 114.554 0.030 0.000 3.026 129 T HA 0.132 4.482 4.350 -0.000 0.000 0.245 129 T C 1.090 175.764 174.700 -0.044 0.000 1.004 129 T CA -0.104 61.983 62.100 -0.023 0.000 1.069 129 T CB -0.135 68.669 68.868 -0.106 0.000 1.005 129 T HN 0.051 nan 8.240 nan 0.000 0.472 130 R N 2.006 122.490 120.500 -0.026 0.000 4.164 130 R HA 0.441 4.781 4.340 -0.000 0.000 0.195 130 R C -0.631 175.691 176.300 0.036 0.000 1.712 130 R CA -0.274 55.821 56.100 -0.009 0.000 1.457 130 R CB -0.204 30.097 30.300 0.001 0.000 1.387 130 R HN 0.226 nan 8.270 nan 0.000 0.785 131 V N 2.317 122.266 119.914 0.058 0.000 2.599 131 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 131 V C 0.937 177.101 176.094 0.118 0.000 1.034 131 V CA 0.366 62.745 62.300 0.131 0.000 1.115 131 V CB 0.485 32.430 31.823 0.203 0.000 0.934 131 V HN 0.509 nan 8.190 nan 0.000 0.485 132 R N 4.357 124.934 120.500 0.130 0.000 2.357 132 R HA 0.452 4.792 4.340 -0.000 0.000 0.296 132 R C -0.471 175.913 176.300 0.140 0.000 1.052 132 R CA -0.649 55.519 56.100 0.113 0.000 0.988 132 R CB 1.303 31.649 30.300 0.078 0.000 1.025 132 R HN 0.637 nan 8.270 nan 0.000 0.469 133 V N 2.081 122.064 119.914 0.116 0.000 2.356 133 V HA 0.331 4.451 4.120 -0.000 0.000 0.258 133 V C -0.146 176.007 176.094 0.098 0.000 1.065 133 V CA -0.359 62.002 62.300 0.102 0.000 0.935 133 V CB 0.603 32.478 31.823 0.086 0.000 1.061 133 V HN 0.620 nan 8.190 nan 0.000 0.484 134 S N 3.344 119.108 115.700 0.106 0.000 2.536 134 S HA 0.898 5.368 4.470 -0.000 0.000 0.298 134 S C 0.604 175.249 174.600 0.077 0.000 1.083 134 S CA 0.291 58.541 58.200 0.082 0.000 0.995 134 S CB 1.813 65.056 63.200 0.072 0.000 1.058 134 S HN 1.504 nan 8.310 nan 0.000 0.488 135 G N 2.918 111.752 108.800 0.055 0.000 4.660 135 G HA2 0.230 4.190 3.960 -0.000 0.000 0.217 135 G HA3 0.230 4.190 3.960 -0.000 0.000 0.217 135 G C 0.436 175.357 174.900 0.036 0.000 0.646 135 G CA 0.147 45.275 45.100 0.046 0.000 0.852 135 G HN 0.753 nan 8.290 nan 0.000 0.640 136 I N 0.412 121.003 120.570 0.034 0.000 4.893 136 I HA -0.210 3.960 4.170 -0.000 0.000 0.038 136 I C 0.236 176.376 176.117 0.038 0.000 0.635 136 I CA 1.800 63.116 61.300 0.027 0.000 0.290 136 I CB -1.625 36.386 38.000 0.018 0.000 0.365 136 I HN 0.411 nan 8.210 nan 0.000 0.150 137 D N 5.077 125.499 120.400 0.036 0.000 2.441 137 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 137 D C 0.017 176.340 176.300 0.038 0.000 1.156 137 D CA -0.259 53.764 54.000 0.039 0.000 0.896 137 D CB 0.405 41.225 40.800 0.033 0.000 1.028 137 D HN 0.093 nan 8.370 nan 0.000 0.509 138 K N 3.984 124.411 120.400 0.045 0.000 2.167 138 K HA 0.045 4.365 4.320 -0.000 0.000 0.275 138 K C 0.359 176.981 176.600 0.037 0.000 1.103 138 K CA -0.246 56.067 56.287 0.043 0.000 0.963 138 K CB 1.259 33.793 32.500 0.056 0.000 1.243 138 K HN 0.475 nan 8.250 nan 0.000 0.407 139 Q N 2.924 122.741 119.800 0.029 0.000 2.619 139 Q HA -0.004 4.336 4.340 -0.000 0.000 0.195 139 Q C 1.226 177.239 176.000 0.021 0.000 0.910 139 Q CA 1.149 56.967 55.803 0.025 0.000 0.862 139 Q CB 0.051 28.802 28.738 0.022 0.000 1.123 139 Q HN 0.420 nan 8.270 nan 0.000 0.636 140 K N -0.179 120.231 120.400 0.017 0.000 2.152 140 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 140 K C 1.729 178.335 176.600 0.011 0.000 1.048 140 K CA 1.592 57.887 56.287 0.012 0.000 0.933 140 K CB -1.041 31.465 32.500 0.010 0.000 0.721 140 K HN 0.057 nan 8.250 nan 0.000 0.447 141 V N 1.357 121.281 119.914 0.015 0.000 3.241 141 V HA -0.053 4.067 4.120 -0.000 0.000 0.269 141 V C 2.117 178.221 176.094 0.017 0.000 1.151 141 V CA 1.603 63.912 62.300 0.014 0.000 1.158 141 V CB -0.829 31.007 31.823 0.023 0.000 0.764 141 V HN 0.643 nan 8.190 nan 0.000 0.508 142 G N -0.904 107.909 108.800 0.022 0.000 2.650 142 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.214 142 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.214 142 G C 1.389 176.297 174.900 0.014 0.000 1.136 142 G CA 0.219 45.334 45.100 0.026 0.000 0.789 142 G HN 0.557 nan 8.290 nan 0.000 0.536 143 Q N -0.895 118.908 119.800 0.006 0.000 2.402 143 Q HA 0.217 4.557 4.340 -0.000 0.000 0.231 143 Q C 2.337 178.329 176.000 -0.013 0.000 0.888 143 Q CA -0.043 55.759 55.803 -0.002 0.000 0.938 143 Q CB 0.421 29.159 28.738 -0.001 0.000 1.086 143 Q HN 0.273 nan 8.270 nan 0.000 0.543 144 V N 0.928 120.833 119.914 -0.015 0.000 2.809 144 V HA -0.036 4.084 4.120 -0.000 0.000 0.256 144 V C 1.631 177.700 176.094 -0.042 0.000 1.080 144 V CA 1.456 63.738 62.300 -0.030 0.000 1.102 144 V CB -0.179 31.626 31.823 -0.030 0.000 0.705 144 V HN 0.337 nan 8.190 nan 0.000 0.475 145 A N -1.064 121.737 122.820 -0.033 0.000 2.250 145 A HA 0.525 4.845 4.320 -0.000 0.000 0.208 145 A C 1.656 179.208 177.584 -0.054 0.000 1.254 145 A CA 1.085 53.091 52.037 -0.051 0.000 0.858 145 A CB -0.431 18.550 19.000 -0.031 0.000 0.820 145 A HN 0.771 nan 8.150 nan 0.000 0.484 146 A N -1.142 121.652 122.820 -0.043 0.000 2.425 146 A HA 0.210 4.530 4.320 -0.000 0.000 0.201 146 A C 1.017 178.576 177.584 -0.041 0.000 1.431 146 A CA 0.143 52.158 52.037 -0.037 0.000 1.066 146 A CB 0.189 19.177 19.000 -0.020 0.000 1.318 146 A HN 0.349 nan 8.150 nan 0.000 0.534 147 N N -0.481 118.193 118.700 -0.043 0.000 2.322 147 N HA 0.266 5.006 4.740 -0.000 0.000 0.194 147 N C 0.562 176.036 175.510 -0.060 0.000 1.126 147 N CA 0.654 53.678 53.050 -0.045 0.000 0.845 147 N CB 0.573 39.036 38.487 -0.039 0.000 0.976 147 N HN 0.431 nan 8.380 nan 0.000 0.475 148 I N -1.451 119.075 120.570 -0.073 0.000 4.922 148 I HA 0.144 4.314 4.170 -0.000 0.000 0.331 148 I C 1.930 177.980 176.117 -0.110 0.000 1.260 148 I CA 0.014 61.257 61.300 -0.094 0.000 1.366 148 I CB 0.374 38.309 38.000 -0.107 0.000 1.386 148 I HN -0.076 nan 8.210 nan 0.000 0.483 149 R N 1.713 122.152 120.500 -0.101 0.000 2.078 149 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 149 R C 2.217 178.454 176.300 -0.104 0.000 1.149 149 R CA 1.785 57.817 56.100 -0.114 0.000 0.916 149 R CB -0.495 29.757 30.300 -0.079 0.000 0.821 149 R HN 0.224 nan 8.270 nan 0.000 0.434 150 A N 1.695 124.474 122.820 -0.068 0.000 2.042 150 A HA -0.109 4.211 4.320 -0.000 0.000 0.222 150 A C 1.308 178.851 177.584 -0.068 0.000 1.167 150 A CA 0.980 52.983 52.037 -0.056 0.000 0.649 150 A CB -0.537 18.441 19.000 -0.037 0.000 0.809 150 A HN 0.377 nan 8.150 nan 0.000 0.457 151 I N -0.011 120.516 120.570 -0.073 0.000 2.710 151 I HA 0.022 4.192 4.170 -0.000 0.000 0.307 151 I C 1.069 177.131 176.117 -0.091 0.000 1.175 151 I CA 0.758 62.017 61.300 -0.068 0.000 2.125 151 I CB -1.611 36.352 38.000 -0.062 0.000 1.576 151 I HN 0.401 nan 8.210 nan 0.000 0.995 152 R N 1.204 121.647 120.500 -0.094 0.000 3.177 152 R HA -0.223 4.117 4.340 -0.000 0.000 0.315 152 R C 1.818 177.996 176.300 -0.203 0.000 0.603 152 R CA 1.406 57.436 56.100 -0.116 0.000 1.571 152 R CB -1.381 28.867 30.300 -0.087 0.000 1.574 152 R HN 0.258 nan 8.270 nan 0.000 0.440 153 K N 0.166 120.399 120.400 -0.278 0.000 2.067 153 K HA -0.190 4.130 4.320 -0.000 0.000 0.226 153 K C -1.507 174.730 176.600 -0.606 0.000 1.046 153 K CA 2.316 58.285 56.287 -0.531 0.000 0.967 153 K CB -1.342 30.929 32.500 -0.381 0.000 0.749 153 K HN 0.299 nan 8.250 nan 0.000 0.456 154 P HA 0.149 nan 4.420 nan 0.000 0.281 154 P C -1.188 176.068 177.300 -0.074 0.000 1.252 154 P CA 0.244 63.318 63.100 -0.044 0.000 0.778 154 P CB 1.329 33.045 31.700 0.027 0.000 0.895 155 S N 1.341 117.000 115.700 -0.069 0.000 2.465 155 S HA 0.491 4.961 4.470 -0.000 0.000 0.186 155 S C -0.167 174.237 174.600 -0.328 0.000 0.839 155 S CA -0.440 57.638 58.200 -0.202 0.000 1.037 155 S CB 0.320 63.426 63.200 -0.156 0.000 1.407 155 S HN 0.514 nan 8.310 nan 0.000 0.396 156 A N 1.883 124.432 122.820 -0.453 0.000 3.054 156 A HA 0.759 5.079 4.320 -0.000 0.000 0.207 156 A C 0.785 177.901 177.584 -0.781 0.000 1.942 156 A CA 0.448 52.259 52.037 -0.376 0.000 0.878 156 A CB -0.847 18.095 19.000 -0.098 0.000 1.860 156 A HN 1.891 nan 8.150 nan 0.000 0.706 157 Y N -3.078 117.272 120.300 0.084 0.000 4.721 157 Y HA -0.231 4.319 4.550 0.000 0.000 0.213 157 Y C 0.025 176.037 175.900 0.186 0.000 1.024 157 Y CA 1.648 59.806 58.100 0.097 0.000 1.866 157 Y CB -2.598 35.903 38.460 0.069 0.000 1.616 157 Y HN 1.068 nan 8.280 nan 0.000 0.583 158 H N -1.343 117.653 119.070 -0.123 0.000 2.987 158 H HA 0.360 4.916 4.556 -0.000 0.000 0.285 158 H C -1.323 173.943 175.328 -0.103 0.000 1.176 158 H CA -0.731 55.293 56.048 -0.040 0.000 1.596 158 H CB 0.598 30.405 29.762 0.075 0.000 2.044 158 H HN 0.258 nan 8.280 nan 0.000 0.500 159 E N 4.326 124.341 120.200 -0.309 0.000 2.159 159 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 159 E C -0.467 176.095 176.600 -0.063 0.000 1.138 159 E CA 0.346 56.653 56.400 -0.155 0.000 0.915 159 E CB 0.211 29.822 29.700 -0.149 0.000 1.028 159 E HN 0.516 nan 8.360 nan 0.000 0.423 160 K N 2.315 122.709 120.400 -0.011 0.000 2.160 160 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 160 K C 0.040 176.621 176.600 -0.031 0.000 0.760 160 K CA -0.358 55.939 56.287 0.018 0.000 0.613 160 K CB 0.337 32.879 32.500 0.070 0.000 1.455 160 K HN 0.636 nan 8.250 nan 0.000 0.378 161 G N 1.082 109.845 108.800 -0.061 0.000 2.569 161 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.259 161 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.259 161 G C -0.881 173.895 174.900 -0.207 0.000 1.263 161 G CA 0.101 45.103 45.100 -0.164 0.000 0.928 161 G HN 0.947 nan 8.290 nan 0.000 0.572 162 I N -1.382 118.950 120.570 -0.396 0.000 2.787 162 I HA 0.773 4.943 4.170 -0.000 0.000 0.294 162 I C -1.493 174.281 176.117 -0.572 0.000 1.365 162 I CA -0.930 60.171 61.300 -0.332 0.000 1.029 162 I CB 1.373 39.250 38.000 -0.205 0.000 1.313 162 I HN 0.839 nan 8.210 nan 0.000 0.431 163 Y N 4.344 124.594 120.300 -0.084 0.000 2.944 163 Y HA 0.438 4.988 4.550 -0.000 0.000 0.312 163 Y C 0.701 176.540 175.900 -0.102 0.000 1.417 163 Y CA -0.254 57.772 58.100 -0.124 0.000 1.105 163 Y CB 0.379 38.821 38.460 -0.031 0.000 1.364 163 Y HN 0.500 nan 8.280 nan 0.000 0.540 164 Y N -0.000 120.404 120.300 0.173 0.000 2.102 164 Y HA -0.168 4.383 4.550 -0.000 0.000 0.280 164 Y C 1.837 177.779 175.900 0.071 0.000 1.178 164 Y CA 2.218 60.369 58.100 0.085 0.000 1.146 164 Y CB -0.446 38.052 38.460 0.063 0.000 0.968 164 Y HN 0.564 nan 8.280 nan 0.000 0.504 165 A N -2.315 120.679 122.820 0.290 0.000 2.452 165 A HA 0.520 4.840 4.320 -0.000 0.000 0.147 165 A C 0.729 178.408 177.584 0.159 0.000 1.842 165 A CA 0.427 52.566 52.037 0.169 0.000 1.336 165 A CB -0.115 18.954 19.000 0.115 0.000 1.524 165 A HN 0.578 nan 8.150 nan 0.000 0.369 166 G N -0.347 108.546 108.800 0.155 0.000 2.341 166 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 166 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 166 G C -1.953 172.873 174.900 -0.123 0.000 1.706 166 G CA -0.367 44.722 45.100 -0.018 0.000 0.916 166 G HN 0.120 nan 8.290 nan 0.000 0.716 167 E N 1.652 121.624 120.200 -0.381 0.000 2.914 167 E HA 0.434 4.784 4.350 -0.000 0.000 0.246 167 E C -2.299 174.124 176.600 -0.295 0.000 1.146 167 E CA -1.367 54.860 56.400 -0.289 0.000 0.803 167 E CB 1.508 31.034 29.700 -0.290 0.000 1.409 167 E HN 0.363 nan 8.360 nan 0.000 0.392 168 P HA -0.180 nan 4.420 nan 0.000 0.240 168 P C 0.899 178.127 177.300 -0.121 0.000 1.079 168 P CA 0.484 63.509 63.100 -0.126 0.000 0.839 168 P CB 0.177 31.831 31.700 -0.077 0.000 0.750 169 V N 1.361 121.201 119.914 -0.123 0.000 2.878 169 V HA 0.082 4.202 4.120 -0.000 0.000 0.250 169 V C 0.994 177.068 176.094 -0.033 0.000 1.075 169 V CA 0.611 62.865 62.300 -0.077 0.000 1.096 169 V CB -0.803 30.995 31.823 -0.043 0.000 0.724 169 V HN 0.673 nan 8.190 nan 0.000 0.467 170 R N -0.277 120.206 120.500 -0.029 0.000 1.383 170 R HA -0.128 4.212 4.340 -0.000 0.000 0.410 170 R C -1.032 175.269 176.300 0.002 0.000 1.316 170 R CA -0.071 56.023 56.100 -0.011 0.000 1.123 170 R CB -0.764 29.533 30.300 -0.005 0.000 3.323 170 R HN 0.459 nan 8.270 nan 0.000 0.492 171 L N 3.527 124.754 121.223 0.006 0.000 2.476 171 L HA 0.360 4.700 4.340 -0.000 0.000 0.255 171 L C 0.610 177.516 176.870 0.060 0.000 1.218 171 L CA 0.582 55.436 54.840 0.023 0.000 0.819 171 L CB 0.553 42.623 42.059 0.020 0.000 1.119 171 L HN 0.514 nan 8.230 nan 0.000 0.485 172 K N 1.601 122.069 120.400 0.113 0.000 2.814 172 K HA 0.353 4.673 4.320 -0.000 0.000 0.205 172 K C -2.277 174.422 176.600 0.165 0.000 1.093 172 K CA -1.397 54.969 56.287 0.132 0.000 1.035 172 K CB 0.663 33.250 32.500 0.145 0.000 1.220 172 K HN 0.242 nan 8.250 nan 0.000 0.576 173 P HA 0.349 nan 4.420 nan 0.000 0.200 173 P C 0.486 177.829 177.300 0.072 0.000 1.204 173 P CA 1.307 64.475 63.100 0.112 0.000 0.886 173 P CB 0.516 32.271 31.700 0.092 0.000 0.718 174 G N -0.547 108.284 108.800 0.052 0.000 1.701 174 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.057 174 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.057 174 G C 0.770 175.687 174.900 0.028 0.000 1.314 174 G CA 0.389 45.510 45.100 0.034 0.000 1.162 174 G HN 0.286 nan 8.290 nan 0.000 0.358 175 K N 0.573 120.988 120.400 0.026 0.000 2.306 175 K HA 0.723 5.043 4.320 -0.000 0.000 0.200 175 K C 0.769 177.385 176.600 0.026 0.000 1.083 175 K CA 1.131 57.431 56.287 0.022 0.000 0.959 175 K CB 0.751 33.260 32.500 0.015 0.000 0.994 175 K HN 0.840 nan 8.250 nan 0.000 0.492 176 A N 0.766 123.605 122.820 0.032 0.000 2.310 176 A HA 0.685 5.005 4.320 -0.000 0.000 0.304 176 A C -0.156 177.462 177.584 0.056 0.000 1.231 176 A CA -0.459 51.600 52.037 0.038 0.000 0.799 176 A CB 0.912 19.932 19.000 0.032 0.000 1.162 176 A HN 0.217 nan 8.150 nan 0.000 0.486 177 G N 1.289 110.124 108.800 0.060 0.000 4.876 177 G HA2 0.646 4.606 3.960 -0.000 0.000 0.304 177 G HA3 0.646 4.606 3.960 -0.000 0.000 0.304 177 G C 0.478 175.419 174.900 0.068 0.000 1.396 177 G CA 0.816 45.964 45.100 0.081 0.000 0.978 177 G HN 2.256 nan 8.290 nan 0.000 0.565 178 A N 0.574 123.438 122.820 0.073 0.000 4.276 178 A HA -0.111 4.209 4.320 -0.000 0.000 0.265 178 A C 0.439 178.047 177.584 0.041 0.000 2.293 178 A CA 1.127 53.198 52.037 0.057 0.000 0.772 178 A CB -1.139 17.885 19.000 0.040 0.000 1.111 178 A HN 0.721 nan 8.150 nan 0.000 0.397 179 K N 0.000 120.418 120.400 0.031 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.301 56.287 0.024 0.000 0.838 179 K CB 0.000 32.512 32.500 0.020 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543