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 2vl2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAPIKVGDAI PAVEVFEGEP GNKVNLAELF KGKKGVLFGV PGAFTPGCSK DATA SEQUENCE THLPGFVEQA EALKAKGVQV VACLSVNDAF VTGEWGRAHK AEGKVRLLAD DATA SEQUENCE PTGAFGKETD LLLDDSLVSI FGNRRLKRFS MVVQDGIVKA LNVEPDGTGL DATA SEQUENCE TXSLAPNIIS QL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.554 174.600 -0.077 0.000 1.055 0 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 0 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 1 A N 3.319 126.095 122.820 -0.073 0.000 2.425 1 A HA 0.692 5.011 4.320 -0.002 0.000 0.249 1 A C -2.664 174.867 177.584 -0.089 0.000 1.084 1 A CA -1.154 50.842 52.037 -0.068 0.000 0.781 1 A CB -0.633 18.333 19.000 -0.056 0.000 1.019 1 A HN 0.335 nan 8.150 nan 0.000 0.490 2 P HA 0.112 nan 4.420 nan 0.000 0.267 2 P C 0.073 177.306 177.300 -0.111 0.000 1.205 2 P CA 0.038 63.077 63.100 -0.101 0.000 0.765 2 P CB 0.285 31.940 31.700 -0.074 0.000 0.828 3 I N 3.609 124.086 120.570 -0.155 0.000 2.815 3 I HA -0.018 4.151 4.170 -0.002 0.000 0.291 3 I C 0.430 176.485 176.117 -0.104 0.000 1.209 3 I CA 0.609 61.820 61.300 -0.148 0.000 1.431 3 I CB 0.175 38.048 38.000 -0.213 0.000 1.351 3 I HN 0.407 nan 8.210 nan 0.000 0.585 4 K N 5.291 125.646 120.400 -0.076 0.000 2.466 4 K HA 0.496 4.815 4.320 -0.002 0.000 0.260 4 K C -1.172 175.406 176.600 -0.036 0.000 1.011 4 K CA -1.069 55.189 56.287 -0.050 0.000 0.871 4 K CB 1.247 33.724 32.500 -0.038 0.000 1.404 4 K HN 0.242 nan 8.250 nan 0.000 0.450 5 V N 1.461 121.363 119.914 -0.021 0.000 2.644 5 V HA 0.089 4.208 4.120 -0.002 0.000 0.305 5 V C 1.384 177.469 176.094 -0.015 0.000 1.053 5 V CA 2.244 64.537 62.300 -0.012 0.000 1.186 5 V CB 0.009 31.831 31.823 -0.002 0.000 0.895 5 V HN 1.143 nan 8.190 nan 0.000 0.490 6 G N 3.896 112.687 108.800 -0.014 0.000 2.279 6 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.223 6 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.223 6 G C -0.036 174.853 174.900 -0.019 0.000 1.015 6 G CA 0.019 45.111 45.100 -0.013 0.000 0.621 6 G HN 0.667 nan 8.290 nan 0.000 0.506 7 D N 1.369 121.753 120.400 -0.028 0.000 2.357 7 D HA 0.589 5.228 4.640 -0.002 0.000 0.242 7 D C 0.736 177.019 176.300 -0.029 0.000 1.153 7 D CA 0.823 54.803 54.000 -0.034 0.000 0.918 7 D CB 1.202 41.971 40.800 -0.052 0.000 1.181 7 D HN 0.761 nan 8.370 nan 0.000 0.435 8 A N 1.950 124.755 122.820 -0.025 0.000 2.331 8 A HA 0.311 4.630 4.320 -0.002 0.000 0.283 8 A C 0.239 177.815 177.584 -0.013 0.000 1.142 8 A CA -0.646 51.382 52.037 -0.014 0.000 0.812 8 A CB 0.237 19.234 19.000 -0.005 0.000 1.074 8 A HN 0.444 nan 8.150 nan 0.000 0.497 9 I N 4.137 124.706 120.570 -0.002 0.000 2.821 9 I HA 0.036 4.205 4.170 -0.002 0.000 0.294 9 I C -1.557 174.595 176.117 0.058 0.000 1.210 9 I CA -1.029 60.294 61.300 0.038 0.000 1.430 9 I CB -0.100 37.913 38.000 0.021 0.000 1.356 9 I HN 0.488 nan 8.210 nan 0.000 0.563 10 P HA 0.104 nan 4.420 nan 0.000 0.271 10 P C -0.396 176.952 177.300 0.080 0.000 1.218 10 P CA -0.521 62.605 63.100 0.044 0.000 0.780 10 P CB 0.757 32.455 31.700 -0.003 0.000 0.901 11 A N 3.412 126.259 122.820 0.044 0.000 2.958 11 A HA 0.224 4.543 4.320 -0.002 0.000 0.247 11 A C 0.515 178.117 177.584 0.030 0.000 1.679 11 A CA -0.273 51.786 52.037 0.037 0.000 1.345 11 A CB -1.204 17.806 19.000 0.018 0.000 1.013 11 A HN 0.375 nan 8.150 nan 0.000 0.641 12 V N 1.518 121.469 119.914 0.062 0.000 2.583 12 V HA 0.103 4.222 4.120 -0.002 0.000 0.287 12 V C 0.321 176.404 176.094 -0.018 0.000 1.051 12 V CA -0.401 61.929 62.300 0.050 0.000 1.010 12 V CB 1.180 33.089 31.823 0.143 0.000 0.988 12 V HN 0.621 nan 8.190 nan 0.000 0.478 13 E N 3.906 124.060 120.200 -0.077 0.000 2.200 13 E HA 0.450 4.799 4.350 -0.002 0.000 0.283 13 E C -0.306 176.075 176.600 -0.366 0.000 1.015 13 E CA -0.107 56.162 56.400 -0.219 0.000 0.819 13 E CB 1.857 31.422 29.700 -0.227 0.000 1.081 13 E HN 0.569 nan 8.360 nan 0.000 0.397 14 V N -0.247 119.381 119.914 -0.476 0.000 3.145 14 V HA 0.709 4.828 4.120 -0.002 0.000 0.311 14 V C -0.746 174.860 176.094 -0.812 0.000 1.238 14 V CA -0.969 61.023 62.300 -0.515 0.000 1.066 14 V CB 1.325 33.039 31.823 -0.181 0.000 1.144 14 V HN 0.397 nan 8.190 nan 0.000 0.465 15 F N -0.370 119.544 119.950 -0.060 0.000 2.577 15 F HA 0.771 5.298 4.527 0.000 0.000 0.318 15 F C -0.038 175.714 175.800 -0.080 0.000 1.065 15 F CA -0.493 57.462 58.000 -0.075 0.000 0.929 15 F CB 1.979 40.922 39.000 -0.096 0.000 1.237 15 F HN 0.735 nan 8.300 nan 0.000 0.468 16 E N 0.534 120.788 120.200 0.090 0.000 2.244 16 E HA 0.484 4.833 4.350 -0.002 0.000 0.260 16 E C 0.570 177.185 176.600 0.024 0.000 0.884 16 E CA 0.132 56.547 56.400 0.024 0.000 0.777 16 E CB 1.360 31.047 29.700 -0.022 0.000 1.197 16 E HN 0.838 nan 8.360 nan 0.000 0.416 17 G N 4.407 113.220 108.800 0.021 0.000 2.458 17 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.237 17 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.237 17 G C -0.020 174.880 174.900 -0.000 0.000 1.113 17 G CA 0.820 45.938 45.100 0.030 0.000 0.655 17 G HN 0.648 nan 8.290 nan 0.000 0.513 18 E N -0.874 119.288 120.200 -0.064 0.000 2.401 18 E HA 0.523 4.871 4.350 -0.002 0.000 0.280 18 E C -2.704 173.755 176.600 -0.235 0.000 1.039 18 E CA -1.502 54.765 56.400 -0.222 0.000 0.814 18 E CB 1.221 30.898 29.700 -0.038 0.000 1.275 18 E HN 0.006 nan 8.360 nan 0.000 0.448 19 P HA -0.122 nan 4.420 nan 0.000 0.218 19 P C 1.293 178.527 177.300 -0.110 0.000 1.148 19 P CA 1.992 64.831 63.100 -0.435 0.000 0.822 19 P CB -0.018 31.395 31.700 -0.479 0.000 0.784 20 G N -1.291 107.487 108.800 -0.037 0.000 2.559 20 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 20 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 20 G C 0.606 175.563 174.900 0.095 0.000 1.126 20 G CA 0.233 45.360 45.100 0.045 0.000 0.778 20 G HN 0.260 nan 8.290 nan 0.000 0.543 21 N N 1.314 120.083 118.700 0.115 0.000 2.589 21 N HA 0.277 5.016 4.740 -0.002 0.000 0.232 21 N C -0.548 175.024 175.510 0.104 0.000 1.015 21 N CA -0.023 53.080 53.050 0.089 0.000 0.931 21 N CB 1.218 39.732 38.487 0.045 0.000 1.150 21 N HN 0.313 nan 8.380 nan 0.000 0.512 22 K N 0.524 120.942 120.400 0.030 0.000 2.143 22 K HA 0.559 4.878 4.320 -0.002 0.000 0.272 22 K C -0.400 176.100 176.600 -0.167 0.000 1.001 22 K CA -0.716 55.476 56.287 -0.160 0.000 0.915 22 K CB 1.790 34.187 32.500 -0.172 0.000 1.047 22 K HN 0.017 nan 8.250 nan 0.000 0.458 23 V N 2.298 122.064 119.914 -0.246 0.000 2.588 23 V HA 0.180 4.299 4.120 -0.002 0.000 0.304 23 V C -0.517 175.468 176.094 -0.181 0.000 1.042 23 V CA -1.062 61.132 62.300 -0.177 0.000 0.877 23 V CB 1.767 33.496 31.823 -0.157 0.000 0.996 23 V HN 0.761 nan 8.190 nan 0.000 0.425 24 N N 3.921 122.549 118.700 -0.120 0.000 2.426 24 N HA 0.327 5.066 4.740 -0.002 0.000 0.257 24 N C 0.841 176.330 175.510 -0.035 0.000 1.002 24 N CA -0.278 52.724 53.050 -0.080 0.000 0.942 24 N CB 1.648 40.102 38.487 -0.055 0.000 1.112 24 N HN 0.676 nan 8.380 nan 0.000 0.499 25 L N 2.905 124.130 121.223 0.004 0.000 2.079 25 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 25 L C 2.273 179.251 176.870 0.180 0.000 1.081 25 L CA 1.451 56.350 54.840 0.099 0.000 0.752 25 L CB -0.360 41.767 42.059 0.113 0.000 0.896 25 L HN 0.624 nan 8.230 nan 0.000 0.433 26 A N 0.168 123.055 122.820 0.111 0.000 1.865 26 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 26 A C 2.122 179.759 177.584 0.088 0.000 1.191 26 A CA 1.869 53.970 52.037 0.106 0.000 0.623 26 A CB -0.535 18.500 19.000 0.058 0.000 0.826 26 A HN 0.463 nan 8.150 nan 0.000 0.444 27 E N -0.713 119.506 120.200 0.031 0.000 2.085 27 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 27 E C 1.905 178.484 176.600 -0.035 0.000 0.994 27 E CA 1.207 57.605 56.400 -0.004 0.000 0.801 27 E CB -0.327 29.355 29.700 -0.029 0.000 0.743 27 E HN 0.461 nan 8.360 nan 0.000 0.453 28 L N -0.051 121.128 121.223 -0.074 0.000 2.127 28 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 28 L C 1.454 178.083 176.870 -0.402 0.000 1.089 28 L CA 1.729 56.412 54.840 -0.261 0.000 0.757 28 L CB -0.161 41.681 42.059 -0.361 0.000 0.899 28 L HN 0.039 nan 8.230 nan 0.000 0.434 29 F N -1.016 118.918 119.950 -0.026 0.000 2.678 29 F HA 0.250 4.775 4.527 -0.003 0.000 0.305 29 F C 1.167 176.963 175.800 -0.007 0.000 1.090 29 F CA -0.396 57.596 58.000 -0.014 0.000 1.272 29 F CB -0.174 38.822 39.000 -0.006 0.000 1.060 29 F HN -0.154 nan 8.300 nan 0.000 0.576 30 K N 0.523 120.984 120.400 0.102 0.000 2.451 30 K HA 0.268 4.587 4.320 -0.002 0.000 0.280 30 K C 1.269 177.893 176.600 0.041 0.000 1.020 30 K CA 0.961 57.287 56.287 0.065 0.000 1.008 30 K CB 0.218 32.738 32.500 0.033 0.000 0.917 30 K HN 0.389 nan 8.250 nan 0.000 0.478 31 G N 3.074 111.901 108.800 0.045 0.000 2.166 31 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 31 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 31 G C -0.338 174.582 174.900 0.034 0.000 0.986 31 G CA 0.637 45.756 45.100 0.031 0.000 0.683 31 G HN 0.582 nan 8.290 nan 0.000 0.527 32 K N -0.545 119.890 120.400 0.059 0.000 2.395 32 K HA 0.528 4.847 4.320 -0.002 0.000 0.247 32 K C -0.309 176.354 176.600 0.105 0.000 0.973 32 K CA -0.982 55.343 56.287 0.063 0.000 0.828 32 K CB 2.067 34.591 32.500 0.039 0.000 1.272 32 K HN 0.077 nan 8.250 nan 0.000 0.439 33 K N 0.969 121.425 120.400 0.092 0.000 2.201 33 K HA 0.448 4.767 4.320 -0.002 0.000 0.278 33 K C -0.619 176.080 176.600 0.165 0.000 1.027 33 K CA -0.305 56.051 56.287 0.114 0.000 0.909 33 K CB 1.123 33.670 32.500 0.078 0.000 1.062 33 K HN 0.813 nan 8.250 nan 0.000 0.465 34 G N 1.313 110.262 108.800 0.248 0.000 2.695 34 G HA2 0.518 4.477 3.960 -0.002 0.000 0.290 34 G HA3 0.518 4.477 3.960 -0.002 0.000 0.290 34 G C -1.755 173.326 174.900 0.301 0.000 1.410 34 G CA -0.556 44.771 45.100 0.378 0.000 0.844 34 G HN 0.426 nan 8.290 nan 0.000 0.478 35 V N 0.436 120.550 119.914 0.333 0.000 2.588 35 V HA 0.611 4.730 4.120 -0.002 0.000 0.304 35 V C -0.906 175.295 176.094 0.178 0.000 1.042 35 V CA -0.696 61.717 62.300 0.189 0.000 0.877 35 V CB 1.541 33.474 31.823 0.184 0.000 0.996 35 V HN 0.718 nan 8.190 nan 0.000 0.425 36 L N 6.854 128.090 121.223 0.022 0.000 2.341 36 L HA 0.835 5.174 4.340 -0.002 0.000 0.278 36 L C -0.893 175.928 176.870 -0.082 0.000 1.005 36 L CA -0.131 54.684 54.840 -0.041 0.000 0.818 36 L CB 1.379 43.352 42.059 -0.142 0.000 1.259 36 L HN 0.599 nan 8.230 nan 0.000 0.418 37 F N 2.218 121.850 119.950 -0.529 0.000 2.588 37 F HA 0.981 5.508 4.527 -0.001 0.000 0.314 37 F C -0.078 175.130 175.800 -0.988 0.000 1.069 37 F CA -0.887 56.600 58.000 -0.854 0.000 0.931 37 F CB 1.461 39.971 39.000 -0.817 0.000 1.260 37 F HN 0.618 nan 8.300 nan 0.000 0.465 38 G N 0.835 108.852 108.800 -1.305 0.000 2.482 38 G HA2 0.668 4.627 3.960 -0.002 0.000 0.317 38 G HA3 0.668 4.627 3.960 -0.002 0.000 0.317 38 G C -1.620 173.184 174.900 -0.160 0.000 1.241 38 G CA -0.843 43.811 45.100 -0.743 0.000 0.967 38 G HN 1.432 nan 8.290 nan 0.000 0.482 39 V N -0.096 119.796 119.914 -0.037 0.000 2.876 39 V HA 0.664 4.783 4.120 -0.002 0.000 0.312 39 V C -2.262 173.825 176.094 -0.011 0.000 1.085 39 V CA -2.267 60.093 62.300 0.100 0.000 0.945 39 V CB 2.360 34.301 31.823 0.196 0.000 1.017 39 V HN 0.423 nan 8.190 nan 0.000 0.428 40 P HA 0.159 nan 4.420 nan 0.000 0.218 40 P C 0.634 177.689 177.300 -0.409 0.000 1.148 40 P CA 1.892 64.861 63.100 -0.218 0.000 0.822 40 P CB 0.085 31.687 31.700 -0.164 0.000 0.784 41 G N -2.044 106.573 108.800 -0.306 0.000 2.752 41 G HA2 0.522 4.481 3.960 -0.002 0.000 0.298 41 G HA3 0.522 4.481 3.960 -0.002 0.000 0.298 41 G C -1.294 173.266 174.900 -0.566 0.000 1.434 41 G CA -0.141 44.739 45.100 -0.366 0.000 1.004 41 G HN 0.144 nan 8.290 nan 0.000 0.560 42 A N 0.949 123.298 122.820 -0.785 0.000 2.531 42 A HA 0.561 4.879 4.320 -0.002 0.000 0.236 42 A C 0.819 177.814 177.584 -0.981 0.000 1.062 42 A CA 0.829 51.870 52.037 -1.660 0.000 0.760 42 A CB -0.502 17.982 19.000 -0.860 0.000 0.995 42 A HN 1.734 nan 8.150 nan 0.000 0.501 43 F N -0.778 118.367 119.950 -1.341 0.000 2.871 43 F HA -0.243 4.283 4.527 -0.002 0.000 0.326 43 F C 1.376 177.124 175.800 -0.086 0.000 0.675 43 F CA 1.393 59.195 58.000 -0.329 0.000 1.188 43 F CB -2.445 36.449 39.000 -0.175 0.000 1.567 43 F HN 0.916 nan 8.300 nan 0.000 0.325 44 T N -2.487 112.072 114.554 0.008 0.000 2.899 44 T HA 0.479 4.828 4.350 -0.002 0.000 0.284 44 T C -1.280 173.520 174.700 0.166 0.000 1.004 44 T CA -1.357 60.817 62.100 0.123 0.000 1.043 44 T CB 2.182 71.138 68.868 0.146 0.000 1.013 44 T HN -0.223 nan 8.240 nan 0.000 0.518 45 P HA 0.000 nan 4.420 nan 0.000 0.211 45 P C 1.892 179.290 177.300 0.162 0.000 1.179 45 P CA 1.506 64.701 63.100 0.158 0.000 0.910 45 P CB -0.535 31.236 31.700 0.119 0.000 0.785 46 G N -0.515 108.370 108.800 0.141 0.000 2.476 46 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 46 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 46 G C 1.585 176.595 174.900 0.183 0.000 1.164 46 G CA 1.332 46.510 45.100 0.130 0.000 0.768 46 G HN 0.254 nan 8.290 nan 0.000 0.560 47 C N 0.629 120.066 119.300 0.228 0.000 2.422 47 C HA 0.055 4.514 4.460 -0.002 0.000 0.279 47 C C 3.301 178.551 174.990 0.433 0.000 1.305 47 C CA 1.193 60.426 59.018 0.358 0.000 1.757 47 C CB -0.779 27.131 27.740 0.284 0.000 1.962 47 C HN 0.380 nan 8.230 nan 0.000 0.499 48 S N -0.019 115.909 115.700 0.381 0.000 2.470 48 S HA 0.001 4.470 4.470 -0.002 0.000 0.222 48 S C 1.751 176.500 174.600 0.248 0.000 1.024 48 S CA 0.555 58.983 58.200 0.381 0.000 0.931 48 S CB -0.053 63.482 63.200 0.559 0.000 0.791 48 S HN 0.653 nan 8.310 nan 0.000 0.513 49 K N 0.477 121.004 120.400 0.211 0.000 2.323 49 K HA 0.176 4.495 4.320 -0.002 0.000 0.197 49 K C 1.112 177.777 176.600 0.109 0.000 1.043 49 K CA 0.951 57.336 56.287 0.163 0.000 0.997 49 K CB 0.298 32.880 32.500 0.136 0.000 0.807 49 K HN 0.203 nan 8.250 nan 0.000 0.497 50 T N -1.727 112.892 114.554 0.108 0.000 3.358 50 T HA 0.020 4.369 4.350 -0.002 0.000 0.263 50 T C 1.333 176.093 174.700 0.101 0.000 0.998 50 T CA -0.152 61.993 62.100 0.074 0.000 1.130 50 T CB -0.146 68.755 68.868 0.055 0.000 1.165 50 T HN 0.213 nan 8.240 nan 0.000 0.426 51 H N 0.681 119.771 119.070 0.033 0.000 2.256 51 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 51 H C 2.329 177.665 175.328 0.014 0.000 1.071 51 H CA 1.469 57.539 56.048 0.037 0.000 1.280 51 H CB -0.058 29.786 29.762 0.138 0.000 1.370 51 H HN 0.050 nan 8.280 nan 0.000 0.490 52 L N 1.214 122.473 121.223 0.060 0.000 1.994 52 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 52 L C -1.034 175.740 176.870 -0.160 0.000 1.071 52 L CA 1.601 56.363 54.840 -0.131 0.000 0.745 52 L CB -1.161 40.547 42.059 -0.585 0.000 0.892 52 L HN 0.197 nan 8.230 nan 0.000 0.431 53 P HA -0.111 nan 4.420 nan 0.000 0.216 53 P C 1.669 178.925 177.300 -0.072 0.000 1.150 53 P CA 1.818 64.868 63.100 -0.083 0.000 0.837 53 P CB -0.477 31.220 31.700 -0.005 0.000 0.786 54 G N -1.344 107.399 108.800 -0.095 0.000 2.469 54 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.219 54 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.219 54 G C 1.192 175.912 174.900 -0.299 0.000 1.150 54 G CA 0.588 45.570 45.100 -0.197 0.000 0.763 54 G HN 0.197 nan 8.290 nan 0.000 0.561 55 F N 0.003 119.795 119.950 -0.263 0.000 2.335 55 F HA 0.105 4.632 4.527 -0.001 0.000 0.296 55 F C 2.729 178.444 175.800 -0.142 0.000 1.091 55 F CA 0.267 58.108 58.000 -0.264 0.000 1.399 55 F CB -0.077 38.638 39.000 -0.475 0.000 1.067 55 F HN -0.037 nan 8.300 nan 0.000 0.520 56 V N 0.010 119.947 119.914 0.038 0.000 2.343 56 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 56 V C 2.371 178.458 176.094 -0.013 0.000 1.051 56 V CA 2.178 64.481 62.300 0.005 0.000 1.036 56 V CB -0.507 31.301 31.823 -0.026 0.000 0.654 56 V HN 0.249 nan 8.190 nan 0.000 0.451 57 E N 0.243 120.420 120.200 -0.039 0.000 2.106 57 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 57 E C 2.045 178.613 176.600 -0.053 0.000 0.984 57 E CA 1.210 57.583 56.400 -0.045 0.000 0.806 57 E CB -0.240 29.427 29.700 -0.055 0.000 0.750 57 E HN 0.529 nan 8.360 nan 0.000 0.458 58 Q N -0.328 119.423 119.800 -0.080 0.000 2.322 58 Q HA 0.221 4.560 4.340 -0.002 0.000 0.203 58 Q C 1.459 177.442 176.000 -0.029 0.000 0.923 58 Q CA 0.541 56.293 55.803 -0.085 0.000 0.949 58 Q CB 0.578 29.208 28.738 -0.179 0.000 1.039 58 Q HN 0.393 nan 8.270 nan 0.000 0.496 59 A N 1.033 123.851 122.820 -0.003 0.000 1.883 59 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 59 A C 1.909 179.501 177.584 0.014 0.000 1.186 59 A CA 1.577 53.628 52.037 0.023 0.000 0.624 59 A CB -0.131 18.880 19.000 0.018 0.000 0.822 59 A HN 0.241 nan 8.150 nan 0.000 0.444 60 E N -0.082 120.118 120.200 -0.000 0.000 2.072 60 E HA 0.037 4.386 4.350 -0.002 0.000 0.191 60 E C 2.229 178.828 176.600 -0.002 0.000 0.985 60 E CA 1.222 57.621 56.400 -0.001 0.000 0.801 60 E CB -0.457 29.239 29.700 -0.006 0.000 0.750 60 E HN 0.569 nan 8.360 nan 0.000 0.452 61 A N 0.512 123.326 122.820 -0.010 0.000 1.940 61 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 61 A C 2.150 179.733 177.584 -0.002 0.000 1.176 61 A CA 1.178 53.208 52.037 -0.013 0.000 0.631 61 A CB -0.621 18.361 19.000 -0.030 0.000 0.814 61 A HN 0.198 nan 8.150 nan 0.000 0.446 62 L N -1.011 120.217 121.223 0.009 0.000 2.072 62 L HA -0.133 4.205 4.340 -0.002 0.000 0.205 62 L C 2.533 179.424 176.870 0.035 0.000 1.079 62 L CA 1.427 56.287 54.840 0.034 0.000 0.752 62 L CB -0.350 41.752 42.059 0.072 0.000 0.906 62 L HN 0.309 nan 8.230 nan 0.000 0.436 63 K N 0.163 120.579 120.400 0.027 0.000 2.097 63 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 63 K C 2.136 178.745 176.600 0.015 0.000 1.049 63 K CA 1.286 57.585 56.287 0.021 0.000 0.933 63 K CB -0.236 32.272 32.500 0.013 0.000 0.717 63 K HN 0.274 nan 8.250 nan 0.000 0.442 64 A N 1.381 124.207 122.820 0.011 0.000 2.067 64 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 64 A C 1.549 179.139 177.584 0.010 0.000 1.158 64 A CA 1.273 53.314 52.037 0.007 0.000 0.661 64 A CB -0.103 18.898 19.000 0.002 0.000 0.801 64 A HN 0.162 nan 8.150 nan 0.000 0.452 65 K N -1.476 118.933 120.400 0.015 0.000 2.410 65 K HA 0.279 4.598 4.320 -0.002 0.000 0.200 65 K C 0.893 177.509 176.600 0.025 0.000 1.023 65 K CA 0.438 56.737 56.287 0.019 0.000 1.149 65 K CB 0.105 32.617 32.500 0.020 0.000 0.859 65 K HN 0.578 nan 8.250 nan 0.000 0.514 66 G N 0.715 109.530 108.800 0.025 0.000 2.175 66 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 66 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 66 G C 0.067 174.990 174.900 0.038 0.000 0.982 66 G CA -0.195 44.922 45.100 0.028 0.000 0.641 66 G HN 0.112 nan 8.290 nan 0.000 0.527 67 V N 1.468 121.411 119.914 0.047 0.000 2.421 67 V HA 0.213 4.331 4.120 -0.002 0.000 0.271 67 V C 1.345 177.467 176.094 0.046 0.000 1.031 67 V CA 0.957 63.296 62.300 0.065 0.000 1.032 67 V CB 1.218 33.093 31.823 0.086 0.000 1.009 67 V HN 0.533 nan 8.190 nan 0.000 0.477 68 Q N 3.522 123.345 119.800 0.038 0.000 2.384 68 Q HA 0.271 4.610 4.340 -0.002 0.000 0.207 68 Q C 0.114 176.097 176.000 -0.029 0.000 0.904 68 Q CA 0.271 56.075 55.803 0.003 0.000 0.933 68 Q CB 1.516 30.251 28.738 -0.006 0.000 1.077 68 Q HN 0.576 nan 8.270 nan 0.000 0.522 69 V N 0.284 120.187 119.914 -0.019 0.000 2.777 69 V HA 0.420 4.539 4.120 -0.002 0.000 0.306 69 V C -1.719 174.386 176.094 0.017 0.000 1.112 69 V CA -0.751 61.497 62.300 -0.086 0.000 0.917 69 V CB 2.230 33.868 31.823 -0.309 0.000 1.018 69 V HN -0.190 nan 8.190 nan 0.000 0.426 70 V N 6.110 126.026 119.914 0.004 0.000 2.483 70 V HA 0.938 5.057 4.120 -0.002 0.000 0.297 70 V C 0.191 176.267 176.094 -0.030 0.000 1.027 70 V CA 0.093 62.427 62.300 0.056 0.000 0.855 70 V CB 1.508 33.392 31.823 0.101 0.000 0.995 70 V HN 1.246 nan 8.190 nan 0.000 0.424 71 A N 3.424 126.206 122.820 -0.063 0.000 2.371 71 A HA 0.740 5.059 4.320 -0.002 0.000 0.311 71 A C -0.734 176.463 177.584 -0.644 0.000 1.068 71 A CA -0.480 51.418 52.037 -0.232 0.000 0.744 71 A CB 1.663 20.587 19.000 -0.125 0.000 1.239 71 A HN 0.968 nan 8.150 nan 0.000 0.435 72 C N 3.751 122.568 119.300 -0.804 0.000 2.298 72 C HA 0.756 5.215 4.460 -0.002 0.000 0.323 72 C C -0.813 173.794 174.990 -0.638 0.000 1.284 72 C CA -0.537 57.702 59.018 -1.298 0.000 1.577 72 C CB -0.341 26.707 27.740 -1.153 0.000 2.249 72 C HN 0.875 nan 8.230 nan 0.000 0.497 73 L N 6.358 127.223 121.223 -0.596 0.000 2.307 73 L HA 0.802 5.140 4.340 -0.002 0.000 0.284 73 L C 0.072 176.826 176.870 -0.194 0.000 1.023 73 L CA 0.764 55.411 54.840 -0.322 0.000 0.810 73 L CB 1.862 43.719 42.059 -0.335 0.000 1.231 73 L HN 0.921 nan 8.230 nan 0.000 0.423 74 S N 2.815 118.457 115.700 -0.097 0.000 2.556 74 S HA 0.578 5.047 4.470 -0.002 0.000 0.271 74 S C -0.879 173.700 174.600 -0.036 0.000 1.135 74 S CA -0.862 57.297 58.200 -0.068 0.000 0.858 74 S CB 1.522 64.663 63.200 -0.100 0.000 1.114 74 S HN 0.277 nan 8.310 nan 0.000 0.468 75 V N 3.119 123.007 119.914 -0.044 0.000 2.242 75 V HA 0.341 4.460 4.120 -0.002 0.000 0.242 75 V C -0.163 175.904 176.094 -0.044 0.000 1.240 75 V CA 0.092 62.377 62.300 -0.025 0.000 1.211 75 V CB -1.706 30.101 31.823 -0.027 0.000 1.338 75 V HN 0.838 nan 8.190 nan 0.000 0.499 76 N N 1.593 120.283 118.700 -0.016 0.000 2.732 76 N HA 0.452 5.191 4.740 -0.002 0.000 0.259 76 N C -1.118 174.400 175.510 0.014 0.000 1.402 76 N CA -0.981 52.067 53.050 -0.003 0.000 0.829 76 N CB 1.793 40.274 38.487 -0.010 0.000 1.495 76 N HN 0.632 nan 8.380 nan 0.000 0.511 77 D N -0.427 119.986 120.400 0.022 0.000 2.358 77 D HA 0.376 5.015 4.640 -0.002 0.000 0.244 77 D C 0.606 176.884 176.300 -0.036 0.000 1.163 77 D CA -0.685 53.302 54.000 -0.022 0.000 0.945 77 D CB 0.800 41.613 40.800 0.020 0.000 1.152 77 D HN 0.519 nan 8.370 nan 0.000 0.451 78 A N 0.520 123.227 122.820 -0.188 0.000 2.015 78 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 78 A C 1.700 179.214 177.584 -0.117 0.000 1.163 78 A CA 0.640 52.576 52.037 -0.169 0.000 0.646 78 A CB -0.933 17.917 19.000 -0.249 0.000 0.806 78 A HN 0.577 nan 8.150 nan 0.000 0.448 79 F N -0.134 119.844 119.950 0.046 0.000 2.102 79 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 79 F C 2.450 178.321 175.800 0.119 0.000 1.105 79 F CA 1.374 59.412 58.000 0.064 0.000 1.239 79 F CB -1.071 37.951 39.000 0.037 0.000 0.991 79 F HN 0.029 nan 8.300 nan 0.000 0.474 80 V N 0.139 120.239 119.914 0.310 0.000 2.295 80 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 80 V C 2.576 178.887 176.094 0.362 0.000 1.049 80 V CA 2.409 64.904 62.300 0.324 0.000 1.024 80 V CB -1.347 30.619 31.823 0.237 0.000 0.648 80 V HN 0.570 nan 8.190 nan 0.000 0.447 81 T N -1.517 113.180 114.554 0.239 0.000 2.821 81 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 81 T C 1.966 176.811 174.700 0.242 0.000 1.046 81 T CA 1.470 63.722 62.100 0.254 0.000 1.139 81 T CB -0.772 68.189 68.868 0.155 0.000 0.871 81 T HN 0.465 nan 8.240 nan 0.000 0.454 82 G N 1.410 110.325 108.800 0.192 0.000 2.421 82 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 82 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 82 G C 1.699 176.717 174.900 0.198 0.000 1.171 82 G CA 0.554 45.749 45.100 0.158 0.000 0.775 82 G HN 0.449 nan 8.290 nan 0.000 0.543 83 E N -0.243 120.130 120.200 0.289 0.000 2.106 83 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 83 E C 2.032 178.872 176.600 0.401 0.000 0.984 83 E CA 0.609 57.216 56.400 0.345 0.000 0.806 83 E CB -0.336 29.607 29.700 0.405 0.000 0.750 83 E HN 0.610 nan 8.360 nan 0.000 0.458 84 W N 1.887 123.247 121.300 0.100 0.000 2.355 84 W HA -0.085 4.573 4.660 -0.003 0.000 0.309 84 W C 2.329 178.808 176.519 -0.066 0.000 1.206 84 W CA 2.140 59.277 57.345 -0.347 0.000 1.284 84 W CB -0.865 28.261 29.460 -0.557 0.000 1.145 84 W HN 0.082 nan 8.180 nan 0.000 0.502 85 G N 0.056 108.849 108.800 -0.012 0.000 2.418 85 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 85 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 85 G C 1.645 176.510 174.900 -0.059 0.000 1.158 85 G CA 1.047 46.068 45.100 -0.132 0.000 0.771 85 G HN 0.271 nan 8.290 nan 0.000 0.545 86 R N 0.420 120.932 120.500 0.019 0.000 2.075 86 R HA 0.095 4.434 4.340 -0.002 0.000 0.232 86 R C 2.978 179.277 176.300 -0.002 0.000 1.126 86 R CA 1.079 57.194 56.100 0.024 0.000 0.963 86 R CB -0.342 29.997 30.300 0.065 0.000 0.858 86 R HN 0.327 nan 8.270 nan 0.000 0.435 87 A N 0.332 123.155 122.820 0.004 0.000 2.076 87 A HA -0.155 4.163 4.320 -0.002 0.000 0.220 87 A C 1.136 178.522 177.584 -0.331 0.000 1.160 87 A CA 1.273 53.251 52.037 -0.099 0.000 0.653 87 A CB -0.350 18.644 19.000 -0.011 0.000 0.801 87 A HN 0.365 nan 8.150 nan 0.000 0.455 88 H N -1.208 117.767 119.070 -0.158 0.000 2.592 88 H HA 0.177 4.731 4.556 -0.002 0.000 0.279 88 H C -0.437 174.812 175.328 -0.131 0.000 1.089 88 H CA 0.113 56.053 56.048 -0.181 0.000 1.150 88 H CB 0.149 29.703 29.762 -0.346 0.000 1.575 88 H HN 0.490 nan 8.280 nan 0.000 0.547 89 K N 0.664 121.048 120.400 -0.028 0.000 3.451 89 K HA -0.182 4.136 4.320 -0.002 0.000 0.273 89 K C 0.707 177.291 176.600 -0.027 0.000 0.944 89 K CA 0.336 56.609 56.287 -0.023 0.000 0.734 89 K CB -1.078 31.411 32.500 -0.019 0.000 1.437 89 K HN 0.394 nan 8.250 nan 0.000 0.454 90 A N 0.728 123.521 122.820 -0.044 0.000 2.275 90 A HA -0.020 4.299 4.320 -0.002 0.000 0.212 90 A C 0.690 178.249 177.584 -0.042 0.000 1.201 90 A CA 0.062 52.064 52.037 -0.058 0.000 0.843 90 A CB 0.056 18.990 19.000 -0.110 0.000 0.873 90 A HN 0.545 nan 8.150 nan 0.000 0.492 91 E N -0.037 120.145 120.200 -0.031 0.000 2.480 91 E HA 0.270 4.618 4.350 -0.002 0.000 0.258 91 E C 1.254 177.840 176.600 -0.023 0.000 0.984 91 E CA 0.719 57.104 56.400 -0.025 0.000 0.930 91 E CB -0.077 29.614 29.700 -0.015 0.000 0.936 91 E HN 0.673 nan 8.360 nan 0.000 0.466 92 G N 4.169 112.952 108.800 -0.027 0.000 2.168 92 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.263 92 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.263 92 G C 0.657 175.545 174.900 -0.020 0.000 0.977 92 G CA 0.889 45.974 45.100 -0.024 0.000 0.659 92 G HN 0.639 nan 8.290 nan 0.000 0.533 93 K N -1.685 118.703 120.400 -0.020 0.000 2.485 93 K HA 0.457 4.776 4.320 -0.002 0.000 0.200 93 K C 0.189 176.791 176.600 0.003 0.000 1.352 93 K CA 0.659 56.942 56.287 -0.006 0.000 0.953 93 K CB 1.391 33.889 32.500 -0.003 0.000 1.387 93 K HN 0.228 nan 8.250 nan 0.000 0.512 94 V N 3.218 123.119 119.914 -0.021 0.000 2.686 94 V HA 0.320 4.439 4.120 -0.002 0.000 0.306 94 V C -0.906 175.138 176.094 -0.084 0.000 1.065 94 V CA -1.074 61.207 62.300 -0.032 0.000 0.894 94 V CB 1.905 33.725 31.823 -0.005 0.000 1.004 94 V HN 0.165 nan 8.190 nan 0.000 0.424 95 R N 4.454 124.888 120.500 -0.110 0.000 2.267 95 R HA 0.406 4.745 4.340 -0.002 0.000 0.319 95 R C -0.927 175.273 176.300 -0.167 0.000 1.067 95 R CA -0.541 55.481 56.100 -0.129 0.000 0.936 95 R CB 0.770 30.981 30.300 -0.148 0.000 1.006 95 R HN 0.395 nan 8.270 nan 0.000 0.452 96 L N 5.706 126.853 121.223 -0.127 0.000 2.260 96 L HA 0.404 4.742 4.340 -0.002 0.000 0.289 96 L C 0.173 176.995 176.870 -0.080 0.000 1.057 96 L CA -0.175 54.598 54.840 -0.112 0.000 0.811 96 L CB 0.605 42.638 42.059 -0.042 0.000 1.184 96 L HN 0.398 nan 8.230 nan 0.000 0.429 97 L N 3.240 124.396 121.223 -0.111 0.000 2.341 97 L HA 0.651 4.989 4.340 -0.002 0.000 0.278 97 L C 0.227 177.074 176.870 -0.038 0.000 1.005 97 L CA -0.606 54.182 54.840 -0.085 0.000 0.818 97 L CB 1.989 43.962 42.059 -0.143 0.000 1.259 97 L HN 0.627 nan 8.230 nan 0.000 0.418 98 A N 1.497 124.336 122.820 0.031 0.000 2.276 98 A HA 0.484 4.803 4.320 -0.002 0.000 0.316 98 A C -0.711 176.956 177.584 0.138 0.000 1.229 98 A CA -0.319 51.764 52.037 0.077 0.000 0.851 98 A CB 0.679 19.734 19.000 0.091 0.000 1.165 98 A HN 0.678 nan 8.150 nan 0.000 0.513 99 D N 3.557 124.014 120.400 0.096 0.000 2.441 99 D HA 0.372 5.011 4.640 -0.002 0.000 0.287 99 D C -1.988 174.376 176.300 0.106 0.000 1.198 99 D CA -1.807 52.270 54.000 0.127 0.000 0.894 99 D CB 1.178 42.035 40.800 0.096 0.000 1.070 99 D HN 0.160 nan 8.370 nan 0.000 0.499 100 P HA -0.073 nan 4.420 nan 0.000 0.218 100 P C 1.158 178.488 177.300 0.050 0.000 1.149 100 P CA 1.166 64.295 63.100 0.048 0.000 0.817 100 P CB 0.095 31.794 31.700 -0.001 0.000 0.785 101 T N -5.696 108.903 114.554 0.074 0.000 3.086 101 T HA 0.360 4.709 4.350 -0.002 0.000 0.250 101 T C 1.342 176.079 174.700 0.062 0.000 1.074 101 T CA 0.317 62.454 62.100 0.062 0.000 0.988 101 T CB -0.980 67.929 68.868 0.068 0.000 0.988 101 T HN 0.220 nan 8.240 nan 0.000 0.530 102 G N 1.030 109.876 108.800 0.077 0.000 2.246 102 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.273 102 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.273 102 G C 0.976 175.927 174.900 0.085 0.000 1.055 102 G CA 0.077 45.226 45.100 0.082 0.000 0.851 102 G HN 0.988 nan 8.290 nan 0.000 0.500 103 A N -0.490 122.390 122.820 0.100 0.000 1.902 103 A HA 0.210 4.529 4.320 -0.002 0.000 0.217 103 A C 1.953 179.587 177.584 0.083 0.000 1.181 103 A CA 2.093 54.177 52.037 0.079 0.000 0.623 103 A CB -0.354 18.696 19.000 0.083 0.000 0.818 103 A HN 1.299 nan 8.150 nan 0.000 0.443 104 F N 1.137 121.086 119.950 -0.002 0.000 2.102 104 F HA -0.020 4.505 4.527 -0.004 0.000 0.298 104 F C 2.307 178.088 175.800 -0.032 0.000 1.105 104 F CA 1.671 59.662 58.000 -0.015 0.000 1.239 104 F CB -0.683 38.319 39.000 0.004 0.000 0.991 104 F HN 0.199 nan 8.300 nan 0.000 0.474 105 G N 0.121 108.945 108.800 0.040 0.000 2.422 105 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 105 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 105 G C 1.699 176.513 174.900 -0.144 0.000 1.146 105 G CA 0.879 45.933 45.100 -0.077 0.000 0.769 105 G HN 0.360 nan 8.290 nan 0.000 0.547 106 K N 0.036 120.384 120.400 -0.086 0.000 2.057 106 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 106 K C 2.334 178.855 176.600 -0.131 0.000 1.049 106 K CA 1.301 57.540 56.287 -0.081 0.000 0.931 106 K CB -0.069 32.408 32.500 -0.037 0.000 0.714 106 K HN 0.279 nan 8.250 nan 0.000 0.440 107 E N 0.167 120.257 120.200 -0.184 0.000 2.274 107 E HA -0.103 4.245 4.350 -0.002 0.000 0.194 107 E C 1.291 177.722 176.600 -0.282 0.000 0.996 107 E CA 1.434 57.709 56.400 -0.209 0.000 0.840 107 E CB 0.246 29.819 29.700 -0.213 0.000 0.772 107 E HN 0.396 nan 8.360 nan 0.000 0.491 108 T N -3.493 110.821 114.554 -0.399 0.000 3.040 108 T HA 0.126 4.475 4.350 -0.002 0.000 0.266 108 T C 0.284 174.812 174.700 -0.287 0.000 1.005 108 T CA 0.284 62.130 62.100 -0.423 0.000 0.906 108 T CB 0.123 68.543 68.868 -0.747 0.000 1.082 108 T HN 0.047 nan 8.240 nan 0.000 0.531 109 D N 0.486 120.757 120.400 -0.215 0.000 2.723 109 D HA -0.141 4.498 4.640 -0.002 0.000 0.236 109 D C 0.282 176.500 176.300 -0.136 0.000 1.138 109 D CA 0.385 54.301 54.000 -0.139 0.000 0.676 109 D CB -1.713 39.024 40.800 -0.106 0.000 1.069 109 D HN 0.577 nan 8.370 nan 0.000 0.430 110 L N -0.402 120.721 121.223 -0.166 0.000 2.728 110 L HA 0.262 4.601 4.340 -0.002 0.000 0.238 110 L C 1.013 177.885 176.870 0.002 0.000 1.143 110 L CA -0.362 54.411 54.840 -0.110 0.000 0.937 110 L CB 0.121 42.048 42.059 -0.219 0.000 1.225 110 L HN 0.124 nan 8.230 nan 0.000 0.507 111 L N 0.674 121.893 121.223 -0.007 0.000 2.417 111 L HA 0.207 4.546 4.340 -0.002 0.000 0.268 111 L C 0.272 177.159 176.870 0.030 0.000 1.158 111 L CA -0.355 54.501 54.840 0.026 0.000 0.819 111 L CB 0.959 43.026 42.059 0.014 0.000 1.112 111 L HN 0.045 nan 8.230 nan 0.000 0.458 112 L N 1.098 122.348 121.223 0.045 0.000 2.475 112 L HA 0.065 4.404 4.340 -0.002 0.000 0.250 112 L C 0.456 177.352 176.870 0.043 0.000 1.224 112 L CA -0.438 54.432 54.840 0.051 0.000 0.821 112 L CB 0.279 42.381 42.059 0.071 0.000 1.141 112 L HN 0.689 nan 8.230 nan 0.000 0.494 113 D N -1.459 118.968 120.400 0.045 0.000 2.430 113 D HA -0.014 4.625 4.640 -0.002 0.000 0.285 113 D C 0.247 176.577 176.300 0.050 0.000 1.210 113 D CA -0.285 53.738 54.000 0.038 0.000 1.080 113 D CB 0.149 40.967 40.800 0.030 0.000 1.134 113 D HN 0.368 nan 8.370 nan 0.000 0.562 114 D N -1.102 119.324 120.400 0.043 0.000 2.349 114 D HA 0.009 4.647 4.640 -0.002 0.000 0.224 114 D C 1.583 177.916 176.300 0.053 0.000 1.029 114 D CA 0.189 54.217 54.000 0.048 0.000 0.879 114 D CB 0.143 40.963 40.800 0.034 0.000 0.906 114 D HN 0.191 nan 8.370 nan 0.000 0.528 115 S N 0.365 116.098 115.700 0.055 0.000 2.387 115 S HA -0.101 4.368 4.470 -0.002 0.000 0.230 115 S C 1.737 176.371 174.600 0.055 0.000 1.035 115 S CA 0.804 59.034 58.200 0.050 0.000 1.014 115 S CB 0.085 63.316 63.200 0.052 0.000 0.836 115 S HN 0.353 nan 8.310 nan 0.000 0.466 116 L N 0.880 122.162 121.223 0.097 0.000 2.818 116 L HA 0.227 4.566 4.340 -0.002 0.000 0.243 116 L C 1.271 178.206 176.870 0.109 0.000 1.185 116 L CA -0.120 54.781 54.840 0.101 0.000 0.988 116 L CB 0.190 42.386 42.059 0.228 0.000 1.292 116 L HN 0.100 nan 8.230 nan 0.000 0.519 117 V N -0.089 119.882 119.914 0.095 0.000 2.594 117 V HA -0.260 3.859 4.120 -0.002 0.000 0.253 117 V C 2.599 178.719 176.094 0.042 0.000 1.069 117 V CA 2.163 64.518 62.300 0.092 0.000 1.082 117 V CB -0.322 31.541 31.823 0.067 0.000 0.680 117 V HN 0.710 nan 8.190 nan 0.000 0.469 118 S N 0.806 116.508 115.700 0.003 0.000 2.447 118 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 118 S C 1.871 176.431 174.600 -0.067 0.000 1.006 118 S CA 1.626 59.812 58.200 -0.024 0.000 0.957 118 S CB -0.502 62.682 63.200 -0.027 0.000 0.773 118 S HN 0.786 nan 8.310 nan 0.000 0.507 119 I N -4.372 116.114 120.570 -0.140 0.000 3.339 119 I HA 0.394 4.563 4.170 -0.002 0.000 0.285 119 I C 1.460 177.391 176.117 -0.310 0.000 1.201 119 I CA 0.189 61.322 61.300 -0.278 0.000 1.434 119 I CB -0.155 37.584 38.000 -0.436 0.000 1.152 119 I HN 0.073 nan 8.210 nan 0.000 0.443 120 F N 2.178 122.132 119.950 0.007 0.000 2.656 120 F HA 0.470 4.997 4.527 -0.001 0.000 0.291 120 F C 2.101 177.905 175.800 0.007 0.000 1.122 120 F CA 0.620 58.623 58.000 0.006 0.000 1.427 120 F CB 0.205 39.211 39.000 0.010 0.000 1.125 120 F HN 0.320 nan 8.300 nan 0.000 0.583 121 G N 0.507 109.405 108.800 0.163 0.000 2.217 121 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.246 121 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.246 121 G C 0.070 175.028 174.900 0.098 0.000 0.990 121 G CA 0.378 45.538 45.100 0.101 0.000 0.627 121 G HN 0.565 nan 8.290 nan 0.000 0.522 122 N N -1.645 117.135 118.700 0.133 0.000 3.308 122 N HA 0.513 5.252 4.740 -0.002 0.000 0.276 122 N C -0.818 174.753 175.510 0.102 0.000 1.533 122 N CA -1.070 52.036 53.050 0.093 0.000 0.878 122 N CB 0.304 38.829 38.487 0.063 0.000 1.566 122 N HN 0.239 nan 8.380 nan 0.000 0.546 123 R N 0.250 120.787 120.500 0.062 0.000 2.216 123 R HA 0.436 4.775 4.340 -0.002 0.000 0.332 123 R C -0.148 176.158 176.300 0.010 0.000 1.056 123 R CA -0.690 55.441 56.100 0.051 0.000 0.901 123 R CB 0.649 30.974 30.300 0.041 0.000 1.039 123 R HN 0.327 nan 8.270 nan 0.000 0.456 124 R N 2.105 122.584 120.500 -0.036 0.000 2.607 124 R HA 0.350 4.689 4.340 -0.002 0.000 0.261 124 R C 0.314 176.593 176.300 -0.034 0.000 1.051 124 R CA -1.047 54.978 56.100 -0.125 0.000 1.110 124 R CB 0.569 30.619 30.300 -0.417 0.000 1.158 124 R HN 0.444 nan 8.270 nan 0.000 0.543 125 L N 2.123 123.343 121.223 -0.005 0.000 2.453 125 L HA 0.086 4.425 4.340 -0.002 0.000 0.272 125 L C 0.830 177.771 176.870 0.119 0.000 1.182 125 L CA 0.283 55.189 54.840 0.109 0.000 0.858 125 L CB 0.276 42.452 42.059 0.196 0.000 1.120 125 L HN 0.237 nan 8.230 nan 0.000 0.474 126 K N 3.071 123.572 120.400 0.169 0.000 2.380 126 K HA 0.064 4.383 4.320 -0.002 0.000 0.267 126 K C 0.116 176.891 176.600 0.292 0.000 0.990 126 K CA -0.191 56.209 56.287 0.189 0.000 0.946 126 K CB 0.346 32.947 32.500 0.169 0.000 0.937 126 K HN 0.451 nan 8.250 nan 0.000 0.491 127 R N 2.858 123.488 120.500 0.216 0.000 2.401 127 R HA 0.144 4.483 4.340 -0.002 0.000 0.299 127 R C -0.863 175.624 176.300 0.312 0.000 1.064 127 R CA 0.059 56.288 56.100 0.215 0.000 1.000 127 R CB 0.075 30.435 30.300 0.100 0.000 0.973 127 R HN 0.537 nan 8.270 nan 0.000 0.438 128 F N 0.406 120.497 119.950 0.234 0.000 2.686 128 F HA 0.600 5.125 4.527 -0.003 0.000 0.311 128 F C -1.460 174.515 175.800 0.292 0.000 1.128 128 F CA -0.981 57.143 58.000 0.206 0.000 0.946 128 F CB 1.427 40.520 39.000 0.155 0.000 1.336 128 F HN 0.432 nan 8.300 nan 0.000 0.457 129 S N 2.077 118.003 115.700 0.375 0.000 2.564 129 S HA 0.893 5.362 4.470 -0.002 0.000 0.274 129 S C -1.081 173.742 174.600 0.372 0.000 1.124 129 S CA -0.746 57.626 58.200 0.287 0.000 0.869 129 S CB 2.011 65.396 63.200 0.309 0.000 1.105 129 S HN 1.312 nan 8.310 nan 0.000 0.472 130 M N 0.503 120.270 119.600 0.278 0.000 2.520 130 M HA 0.717 5.196 4.480 -0.002 0.000 0.283 130 M C -1.882 174.479 176.300 0.101 0.000 1.237 130 M CA -1.026 54.386 55.300 0.186 0.000 0.885 130 M CB 1.855 34.561 32.600 0.176 0.000 1.727 130 M HN 0.339 nan 8.290 nan 0.000 0.468 131 V N 2.575 122.532 119.914 0.072 0.000 2.407 131 V HA 0.603 4.721 4.120 -0.002 0.000 0.278 131 V C -0.367 175.725 176.094 -0.005 0.000 1.037 131 V CA -0.568 61.763 62.300 0.050 0.000 0.900 131 V CB 1.497 33.358 31.823 0.063 0.000 0.983 131 V HN 0.697 nan 8.190 nan 0.000 0.459 132 V N 4.860 124.749 119.914 -0.041 0.000 2.540 132 V HA 0.513 4.632 4.120 -0.002 0.000 0.302 132 V C -0.403 175.703 176.094 0.020 0.000 1.035 132 V CA -0.630 61.614 62.300 -0.093 0.000 0.873 132 V CB 1.672 33.264 31.823 -0.384 0.000 0.992 132 V HN 0.925 nan 8.190 nan 0.000 0.428 133 Q N 2.324 122.139 119.800 0.026 0.000 2.325 133 Q HA 0.386 4.725 4.340 -0.002 0.000 0.270 133 Q C -0.169 175.864 176.000 0.055 0.000 1.020 133 Q CA -0.401 55.434 55.803 0.055 0.000 0.785 133 Q CB 1.138 29.900 28.738 0.040 0.000 1.259 133 Q HN 0.829 nan 8.270 nan 0.000 0.452 134 D N 3.168 123.616 120.400 0.080 0.000 2.733 134 D HA -0.236 4.403 4.640 -0.002 0.000 0.232 134 D C 0.605 176.946 176.300 0.069 0.000 1.161 134 D CA 2.178 56.222 54.000 0.072 0.000 0.653 134 D CB -1.032 39.795 40.800 0.046 0.000 1.052 134 D HN 1.029 nan 8.370 nan 0.000 0.424 135 G N -1.733 107.119 108.800 0.087 0.000 2.175 135 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.244 135 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.244 135 G C 0.275 175.179 174.900 0.006 0.000 0.982 135 G CA 0.195 45.333 45.100 0.063 0.000 0.641 135 G HN 0.484 nan 8.290 nan 0.000 0.527 136 I N 1.672 122.243 120.570 0.001 0.000 2.392 136 I HA 0.413 4.582 4.170 -0.002 0.000 0.295 136 I C 0.960 177.061 176.117 -0.027 0.000 0.985 136 I CA -1.214 60.079 61.300 -0.011 0.000 1.221 136 I CB 1.529 39.529 38.000 0.000 0.000 1.366 136 I HN -0.110 nan 8.210 nan 0.000 0.467 137 V N 7.741 127.635 119.914 -0.033 0.000 2.446 137 V HA 0.093 4.212 4.120 -0.002 0.000 0.276 137 V C 1.345 177.433 176.094 -0.010 0.000 1.030 137 V CA -0.096 62.186 62.300 -0.031 0.000 1.033 137 V CB 0.180 31.985 31.823 -0.030 0.000 0.993 137 V HN 0.684 nan 8.190 nan 0.000 0.477 138 K N 3.241 123.641 120.400 -0.000 0.000 2.313 138 K HA 0.435 4.754 4.320 -0.002 0.000 0.197 138 K C 0.523 177.135 176.600 0.020 0.000 1.061 138 K CA 0.784 57.078 56.287 0.011 0.000 0.980 138 K CB 0.879 33.390 32.500 0.017 0.000 0.888 138 K HN 0.712 nan 8.250 nan 0.000 0.502 139 A N 1.072 123.910 122.820 0.030 0.000 2.515 139 A HA 0.670 4.989 4.320 -0.002 0.000 0.298 139 A C -1.792 175.830 177.584 0.063 0.000 1.059 139 A CA -0.659 51.405 52.037 0.044 0.000 0.698 139 A CB 1.492 20.523 19.000 0.053 0.000 1.289 139 A HN 0.078 nan 8.150 nan 0.000 0.404 140 L N 2.019 123.283 121.223 0.067 0.000 2.439 140 L HA 0.577 4.916 4.340 -0.002 0.000 0.270 140 L C -1.660 175.275 176.870 0.107 0.000 0.972 140 L CA -0.370 54.525 54.840 0.092 0.000 0.836 140 L CB 1.839 43.924 42.059 0.044 0.000 1.255 140 L HN 0.627 nan 8.230 nan 0.000 0.404 141 N N 5.098 123.898 118.700 0.167 0.000 2.569 141 N HA 0.403 5.142 4.740 -0.002 0.000 0.254 141 N C -1.255 174.378 175.510 0.206 0.000 1.004 141 N CA -0.285 52.858 53.050 0.155 0.000 0.904 141 N CB 2.390 40.967 38.487 0.150 0.000 1.165 141 N HN 0.330 nan 8.380 nan 0.000 0.513 142 V N 1.792 121.798 119.914 0.153 0.000 2.394 142 V HA 0.157 4.276 4.120 -0.002 0.000 0.282 142 V C 0.541 176.705 176.094 0.117 0.000 1.031 142 V CA -0.845 61.557 62.300 0.169 0.000 0.881 142 V CB 1.728 33.616 31.823 0.108 0.000 0.982 142 V HN 0.402 nan 8.190 nan 0.000 0.451 143 E N 6.046 126.318 120.200 0.120 0.000 2.480 143 E HA 0.028 4.377 4.350 -0.002 0.000 0.258 143 E C -1.600 175.037 176.600 0.061 0.000 0.984 143 E CA -1.351 55.093 56.400 0.072 0.000 0.930 143 E CB 0.923 30.659 29.700 0.060 0.000 0.936 143 E HN 0.424 nan 8.360 nan 0.000 0.466 144 P HA -0.138 nan 4.420 nan 0.000 0.220 144 P C 0.486 177.808 177.300 0.036 0.000 1.148 144 P CA 1.166 64.287 63.100 0.036 0.000 0.803 144 P CB 0.274 31.990 31.700 0.027 0.000 0.782 145 D N -2.728 117.695 120.400 0.038 0.000 2.440 145 D HA 0.171 4.810 4.640 -0.002 0.000 0.216 145 D C 1.417 177.749 176.300 0.052 0.000 1.150 145 D CA 0.111 54.135 54.000 0.040 0.000 0.832 145 D CB -0.586 40.234 40.800 0.034 0.000 0.992 145 D HN 0.165 nan 8.370 nan 0.000 0.502 146 G N 0.567 109.404 108.800 0.062 0.000 2.328 146 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.256 146 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.256 146 G C 1.179 176.130 174.900 0.086 0.000 1.014 146 G CA 1.341 46.488 45.100 0.079 0.000 0.620 146 G HN 0.802 nan 8.290 nan 0.000 0.530 147 T N -2.236 112.361 114.554 0.071 0.000 3.009 147 T HA 0.549 4.898 4.350 -0.002 0.000 0.267 147 T C 1.534 176.261 174.700 0.046 0.000 0.942 147 T CA 1.097 63.242 62.100 0.074 0.000 0.883 147 T CB 0.506 69.431 68.868 0.095 0.000 1.192 147 T HN 1.470 nan 8.240 nan 0.000 0.524 148 G N 1.469 110.287 108.800 0.029 0.000 2.631 148 G HA2 0.541 4.500 3.960 -0.002 0.000 0.271 148 G HA3 0.541 4.500 3.960 -0.002 0.000 0.271 148 G C -0.583 174.298 174.900 -0.031 0.000 1.302 148 G CA -0.701 44.404 45.100 0.008 0.000 1.002 148 G HN 0.476 nan 8.290 nan 0.000 0.519 149 L N 1.365 122.564 121.223 -0.039 0.000 2.445 149 L HA 0.389 4.728 4.340 -0.002 0.000 0.252 149 L C 0.401 177.233 176.870 -0.064 0.000 1.105 149 L CA -0.538 54.253 54.840 -0.082 0.000 0.943 149 L CB 0.912 42.936 42.059 -0.059 0.000 1.277 149 L HN 0.788 nan 8.230 nan 0.000 0.465 153 L N 2.074 123.314 121.223 0.028 0.000 2.418 153 L HA 0.699 5.038 4.340 -0.002 0.000 0.265 153 L C 2.089 178.825 176.870 -0.224 0.000 1.143 153 L CA -0.166 54.657 54.840 -0.028 0.000 0.809 153 L CB 0.394 42.390 42.059 -0.104 0.000 1.124 153 L HN 0.281 nan 8.230 nan 0.000 0.456 154 A N 3.260 125.638 122.820 -0.738 0.000 1.896 154 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 154 A C -0.344 176.976 177.584 -0.439 0.000 1.206 154 A CA 2.007 53.384 52.037 -1.100 0.000 0.647 154 A CB -1.864 16.330 19.000 -1.344 0.000 0.828 154 A HN 0.741 nan 8.150 nan 0.000 0.455 155 P HA -0.143 nan 4.420 nan 0.000 0.218 155 P C 1.193 178.431 177.300 -0.104 0.000 1.148 155 P CA 1.560 64.559 63.100 -0.167 0.000 0.822 155 P CB -0.147 31.475 31.700 -0.130 0.000 0.784 156 N N -0.837 117.812 118.700 -0.085 0.000 2.300 156 N HA -0.077 4.662 4.740 -0.002 0.000 0.179 156 N C 1.625 177.132 175.510 -0.005 0.000 1.016 156 N CA 0.707 53.739 53.050 -0.030 0.000 0.876 156 N CB -0.677 37.806 38.487 -0.007 0.000 0.979 156 N HN -0.100 nan 8.380 nan 0.000 0.432 157 I N 1.316 121.885 120.570 -0.001 0.000 2.208 157 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 157 I C 1.759 177.891 176.117 0.026 0.000 1.097 157 I CA 0.775 62.107 61.300 0.052 0.000 1.363 157 I CB -0.845 37.230 38.000 0.126 0.000 1.051 157 I HN 0.157 nan 8.210 nan 0.000 0.413 158 I N 1.162 121.723 120.570 -0.016 0.000 2.113 158 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 158 I C 2.709 178.826 176.117 0.001 0.000 1.064 158 I CA 2.043 63.335 61.300 -0.013 0.000 1.320 158 I CB -1.860 36.117 38.000 -0.039 0.000 1.028 158 I HN 0.283 nan 8.210 nan 0.000 0.406 159 S N 0.539 116.237 115.700 -0.003 0.000 2.469 159 S HA -0.187 4.282 4.470 -0.002 0.000 0.238 159 S C 1.577 176.185 174.600 0.013 0.000 0.998 159 S CA 0.803 59.005 58.200 0.003 0.000 0.957 159 S CB -0.551 62.648 63.200 -0.001 0.000 0.764 159 S HN 0.631 nan 8.310 nan 0.000 0.514 160 Q N 0.465 120.279 119.800 0.023 0.000 2.319 160 Q HA 0.392 4.731 4.340 -0.002 0.000 0.202 160 Q C -0.251 175.770 176.000 0.035 0.000 0.896 160 Q CA -0.162 55.659 55.803 0.031 0.000 0.942 160 Q CB 0.064 28.828 28.738 0.043 0.000 1.083 160 Q HN 0.647 nan 8.270 nan 0.000 0.510 161 L N 0.000 121.242 121.223 0.032 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.860 54.840 0.033 0.000 0.813 161 L CB 0.000 42.086 42.059 0.045 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502