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 2yzh_1_D DATA FIRST_RESID -2 DATA SEQUENCE GHXMARTVNL KGNPVTLVGP ELKVGDRAPE AVVVTKDLQE KIVGGAKDVV DATA SEQUENCE QVIITVPSLD TPVCETETKK FNEIMAGMEG VDVTVVSMDL PFAQKRFCES DATA SEQUENCE FNIQNVTVAS DFRYRDMEKY GVLIGEGALK GILARAVFII DKEGKVAYVQ DATA SEQUENCE LVPEITEEPN YDEVVNKVKE LI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 174.764 174.900 -0.227 0.000 0.946 -2 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 A N 0.266 123.105 122.820 0.031 0.000 2.593 2 A HA 0.852 5.173 4.320 0.001 0.000 0.290 2 A C -0.671 176.929 177.584 0.027 0.000 1.126 2 A CA -0.656 51.396 52.037 0.024 0.000 0.695 2 A CB 1.571 20.578 19.000 0.010 0.000 1.290 2 A HN 0.847 nan 8.150 nan 0.000 0.414 3 R N -0.349 120.164 120.500 0.020 0.000 2.334 3 R HA 0.267 4.608 4.340 0.001 0.000 0.216 3 R C -0.578 175.732 176.300 0.017 0.000 0.905 3 R CA 0.583 56.696 56.100 0.021 0.000 1.064 3 R CB 0.536 30.846 30.300 0.015 0.000 1.046 3 R HN 0.664 nan 8.270 nan 0.000 0.508 4 T N 0.212 114.774 114.554 0.013 0.000 2.894 4 T HA 0.480 4.831 4.350 0.001 0.000 0.309 4 T C -1.002 173.702 174.700 0.006 0.000 1.208 4 T CA -0.703 61.402 62.100 0.009 0.000 1.016 4 T CB 2.464 71.335 68.868 0.005 0.000 1.192 4 T HN -0.019 nan 8.240 nan 0.000 0.491 5 V N -0.396 119.521 119.914 0.005 0.000 3.188 5 V HA 0.779 4.900 4.120 0.001 0.000 0.305 5 V C -1.391 174.704 176.094 0.001 0.000 1.232 5 V CA -1.176 61.124 62.300 0.001 0.000 1.043 5 V CB 2.343 34.167 31.823 0.002 0.000 1.068 5 V HN 0.755 nan 8.190 nan 0.000 0.439 6 N N 1.494 120.194 118.700 -0.001 0.000 2.456 6 N HA 0.724 5.465 4.740 0.001 0.000 0.296 6 N C -1.217 174.294 175.510 0.001 0.000 1.102 6 N CA -0.307 52.743 53.050 -0.000 0.000 0.924 6 N CB 2.030 40.516 38.487 -0.001 0.000 1.186 6 N HN 0.845 nan 8.380 nan 0.000 0.492 7 L N 1.831 123.055 121.223 0.002 0.000 2.345 7 L HA 0.335 4.676 4.340 0.001 0.000 0.274 7 L C -0.150 176.722 176.870 0.003 0.000 0.999 7 L CA -0.273 54.569 54.840 0.003 0.000 0.849 7 L CB 0.231 42.292 42.059 0.004 0.000 1.220 7 L HN 0.564 nan 8.230 nan 0.000 0.422 8 K N 4.472 124.874 120.400 0.003 0.000 3.096 8 K HA -0.209 4.111 4.320 0.001 0.000 0.266 8 K C 0.962 177.564 176.600 0.003 0.000 1.043 8 K CA 0.676 56.965 56.287 0.004 0.000 0.758 8 K CB -1.790 30.713 32.500 0.005 0.000 1.260 8 K HN 1.298 nan 8.250 nan 0.000 0.481 9 G N -0.629 108.172 108.800 0.002 0.000 2.253 9 G HA2 -0.345 3.616 3.960 0.001 0.000 0.251 9 G HA3 -0.345 3.616 3.960 0.001 0.000 0.251 9 G C -0.137 174.764 174.900 0.001 0.000 0.998 9 G CA 0.434 45.535 45.100 0.002 0.000 0.621 9 G HN 0.522 nan 8.290 nan 0.000 0.524 10 N N 2.158 120.859 118.700 0.002 0.000 2.426 10 N HA 0.519 5.260 4.740 0.001 0.000 0.275 10 N C -2.924 172.587 175.510 0.002 0.000 1.019 10 N CA -1.612 51.439 53.050 0.002 0.000 0.941 10 N CB 1.671 40.160 38.487 0.003 0.000 1.123 10 N HN 0.074 nan 8.380 nan 0.000 0.486 11 P HA 0.020 nan 4.420 nan 0.000 0.271 11 P C -0.945 176.357 177.300 0.004 0.000 1.216 11 P CA -0.238 62.864 63.100 0.002 0.000 0.771 11 P CB 0.743 32.444 31.700 0.001 0.000 0.864 12 V N 0.077 119.994 119.914 0.005 0.000 2.686 12 V HA 0.659 4.780 4.120 0.001 0.000 0.306 12 V C -0.124 175.975 176.094 0.009 0.000 1.065 12 V CA -0.864 61.440 62.300 0.007 0.000 0.894 12 V CB 1.363 33.190 31.823 0.008 0.000 1.004 12 V HN 0.573 nan 8.190 nan 0.000 0.424 13 T N 2.937 117.497 114.554 0.010 0.000 2.904 13 T HA 0.716 5.067 4.350 0.001 0.000 0.290 13 T C -0.098 174.611 174.700 0.016 0.000 1.018 13 T CA -0.519 61.587 62.100 0.012 0.000 1.075 13 T CB 1.094 69.968 68.868 0.010 0.000 0.986 13 T HN 0.697 nan 8.240 nan 0.000 0.523 14 L N 1.748 122.983 121.223 0.020 0.000 2.344 14 L HA 0.558 4.899 4.340 0.001 0.000 0.272 14 L C 0.056 176.942 176.870 0.025 0.000 1.035 14 L CA -1.554 53.302 54.840 0.027 0.000 0.807 14 L CB 1.709 43.791 42.059 0.037 0.000 1.237 14 L HN 0.457 nan 8.230 nan 0.000 0.442 15 V N 1.132 121.063 119.914 0.028 0.000 2.583 15 V HA 0.287 4.408 4.120 0.001 0.000 0.287 15 V C 0.958 177.066 176.094 0.024 0.000 1.051 15 V CA -0.271 62.043 62.300 0.023 0.000 1.010 15 V CB 1.167 33.004 31.823 0.023 0.000 0.988 15 V HN 0.910 nan 8.190 nan 0.000 0.478 16 G N 5.132 113.941 108.800 0.014 0.000 2.653 16 G HA2 0.438 4.398 3.960 0.001 0.000 0.265 16 G HA3 0.438 4.398 3.960 0.001 0.000 0.265 16 G C -2.340 172.560 174.900 0.001 0.000 1.237 16 G CA -0.759 44.346 45.100 0.009 0.000 0.946 16 G HN 0.634 nan 8.290 nan 0.000 0.522 17 P HA 0.233 nan 4.420 nan 0.000 0.279 17 P C -0.738 176.555 177.300 -0.011 0.000 1.252 17 P CA -0.458 62.631 63.100 -0.020 0.000 0.811 17 P CB 1.769 33.444 31.700 -0.042 0.000 1.035 18 E N 1.211 121.410 120.200 -0.002 0.000 2.229 18 E HA 0.273 4.624 4.350 0.001 0.000 0.283 18 E C -0.795 175.806 176.600 0.002 0.000 1.030 18 E CA -0.640 55.771 56.400 0.018 0.000 0.836 18 E CB 0.372 30.087 29.700 0.024 0.000 1.068 18 E HN 0.238 nan 8.360 nan 0.000 0.401 19 L N 4.412 125.646 121.223 0.018 0.000 2.379 19 L HA 0.387 4.728 4.340 0.001 0.000 0.269 19 L C -0.045 176.840 176.870 0.026 0.000 1.084 19 L CA 0.080 54.913 54.840 -0.012 0.000 0.802 19 L CB 1.206 43.230 42.059 -0.059 0.000 1.175 19 L HN 0.534 nan 8.230 nan 0.000 0.448 20 K N 0.172 120.570 120.400 -0.003 0.000 2.482 20 K HA 0.678 4.999 4.320 0.001 0.000 0.257 20 K C -1.273 175.316 176.600 -0.018 0.000 0.969 20 K CA -0.984 55.297 56.287 -0.009 0.000 0.842 20 K CB 1.490 33.985 32.500 -0.009 0.000 1.359 20 K HN 0.115 nan 8.250 nan 0.000 0.441 21 V N 1.742 121.631 119.914 -0.042 0.000 2.617 21 V HA 0.176 4.297 4.120 0.001 0.000 0.304 21 V C 1.392 177.476 176.094 -0.016 0.000 1.040 21 V CA 2.064 64.349 62.300 -0.026 0.000 1.149 21 V CB 0.137 31.927 31.823 -0.056 0.000 0.914 21 V HN 1.140 nan 8.190 nan 0.000 0.487 22 G N 3.776 112.574 108.800 -0.004 0.000 2.259 22 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 22 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 22 G C -0.007 174.881 174.900 -0.021 0.000 1.001 22 G CA -0.004 45.091 45.100 -0.009 0.000 0.627 22 G HN 0.652 nan 8.290 nan 0.000 0.501 23 D N 1.216 121.597 120.400 -0.033 0.000 2.382 23 D HA 0.404 5.045 4.640 0.001 0.000 0.240 23 D C 1.093 177.351 176.300 -0.070 0.000 1.146 23 D CA -0.080 53.885 54.000 -0.058 0.000 0.897 23 D CB 0.451 41.200 40.800 -0.085 0.000 1.197 23 D HN 0.359 nan 8.370 nan 0.000 0.432 24 R N 0.416 120.867 120.500 -0.082 0.000 2.537 24 R HA 0.365 4.706 4.340 0.001 0.000 0.280 24 R C -0.168 176.047 176.300 -0.141 0.000 1.058 24 R CA -0.339 55.711 56.100 -0.084 0.000 1.057 24 R CB 0.580 30.834 30.300 -0.076 0.000 0.973 24 R HN 0.375 nan 8.270 nan 0.000 0.438 25 A N 5.996 128.746 122.820 -0.117 0.000 2.347 25 A HA 0.310 4.631 4.320 0.001 0.000 0.287 25 A C -2.072 175.406 177.584 -0.176 0.000 1.199 25 A CA -1.525 50.406 52.037 -0.176 0.000 0.851 25 A CB 0.112 19.108 19.000 -0.007 0.000 1.118 25 A HN 0.419 nan 8.150 nan 0.000 0.525 26 P HA 0.126 nan 4.420 nan 0.000 0.269 26 P C -0.238 177.078 177.300 0.026 0.000 1.209 26 P CA 0.031 63.014 63.100 -0.195 0.000 0.776 26 P CB 0.548 32.054 31.700 -0.323 0.000 0.876 27 E N 0.688 120.894 120.200 0.009 0.000 2.301 27 E HA 0.506 4.857 4.350 0.001 0.000 0.275 27 E C -0.549 176.074 176.600 0.038 0.000 1.030 27 E CA -0.601 55.816 56.400 0.028 0.000 0.852 27 E CB 0.941 30.631 29.700 -0.018 0.000 1.060 27 E HN 0.376 nan 8.360 nan 0.000 0.401 28 A N 2.675 125.514 122.820 0.032 0.000 2.335 28 A HA 0.393 4.713 4.320 0.001 0.000 0.304 28 A C -0.705 176.873 177.584 -0.010 0.000 1.118 28 A CA -0.687 51.356 52.037 0.009 0.000 0.757 28 A CB 1.101 20.091 19.000 -0.016 0.000 1.188 28 A HN 0.379 nan 8.150 nan 0.000 0.460 29 V N 4.320 124.229 119.914 -0.008 0.000 2.339 29 V HA 0.395 4.516 4.120 0.001 0.000 0.261 29 V C 0.429 176.575 176.094 0.087 0.000 1.058 29 V CA -0.153 62.160 62.300 0.022 0.000 0.897 29 V CB 0.321 32.123 31.823 -0.034 0.000 1.052 29 V HN 0.838 nan 8.190 nan 0.000 0.480 30 V N 3.724 123.660 119.914 0.036 0.000 3.096 30 V HA 0.781 4.902 4.120 0.001 0.000 0.319 30 V C -0.284 175.823 176.094 0.021 0.000 1.103 30 V CA -0.845 61.467 62.300 0.019 0.000 1.016 30 V CB 2.134 33.955 31.823 -0.003 0.000 1.090 30 V HN 0.329 nan 8.190 nan 0.000 0.449 31 V N 2.037 121.966 119.914 0.025 0.000 2.384 31 V HA 0.533 4.654 4.120 0.001 0.000 0.287 31 V C 0.666 176.774 176.094 0.023 0.000 1.020 31 V CA 0.147 62.470 62.300 0.039 0.000 0.850 31 V CB 1.355 33.238 31.823 0.101 0.000 0.987 31 V HN 1.235 nan 8.190 nan 0.000 0.436 32 T N 1.311 115.869 114.554 0.008 0.000 2.788 32 T HA 0.252 4.603 4.350 0.001 0.000 0.280 32 T C 1.163 175.849 174.700 -0.024 0.000 0.984 32 T CA -0.411 61.688 62.100 -0.001 0.000 0.972 32 T CB 0.729 69.601 68.868 0.006 0.000 1.039 32 T HN 0.786 nan 8.240 nan 0.000 0.530 33 K N 0.181 120.570 120.400 -0.017 0.000 2.360 33 K HA -0.141 4.180 4.320 0.001 0.000 0.201 33 K C 0.681 177.262 176.600 -0.033 0.000 1.046 33 K CA 1.566 57.833 56.287 -0.033 0.000 0.940 33 K CB -0.433 32.074 32.500 0.011 0.000 0.748 33 K HN 0.712 nan 8.250 nan 0.000 0.465 34 D N 1.224 121.617 120.400 -0.012 0.000 2.342 34 D HA 0.019 4.660 4.640 0.001 0.000 0.221 34 D C 0.729 177.026 176.300 -0.004 0.000 1.101 34 D CA -0.203 53.798 54.000 0.002 0.000 0.837 34 D CB -0.179 40.630 40.800 0.014 0.000 0.938 34 D HN 0.327 nan 8.370 nan 0.000 0.508 35 L N -1.622 119.582 121.223 -0.033 0.000 4.560 35 L HA -0.231 4.110 4.340 0.001 0.000 0.415 35 L C -0.150 176.726 176.870 0.011 0.000 1.123 35 L CA 0.582 55.408 54.840 -0.024 0.000 0.991 35 L CB -1.359 40.695 42.059 -0.009 0.000 2.127 35 L HN 0.218 nan 8.230 nan 0.000 0.765 36 Q N 0.865 120.672 119.800 0.011 0.000 2.260 36 Q HA 0.438 4.779 4.340 0.001 0.000 0.238 36 Q C 0.276 176.289 176.000 0.021 0.000 0.948 36 Q CA -0.013 55.802 55.803 0.019 0.000 0.895 36 Q CB 1.231 29.979 28.738 0.017 0.000 1.218 36 Q HN 0.248 nan 8.270 nan 0.000 0.470 37 E N 1.150 121.366 120.200 0.026 0.000 2.216 37 E HA 0.356 4.707 4.350 0.001 0.000 0.279 37 E C -0.508 176.104 176.600 0.020 0.000 0.997 37 E CA -0.435 55.984 56.400 0.031 0.000 0.817 37 E CB 1.807 31.536 29.700 0.049 0.000 1.096 37 E HN 0.224 nan 8.360 nan 0.000 0.393 38 K N 3.040 123.450 120.400 0.016 0.000 2.375 38 K HA 0.389 4.710 4.320 0.001 0.000 0.249 38 K C -1.142 175.459 176.600 0.002 0.000 0.942 38 K CA -0.718 55.574 56.287 0.007 0.000 0.806 38 K CB 1.092 33.594 32.500 0.004 0.000 1.227 38 K HN 0.341 nan 8.250 nan 0.000 0.430 39 I N 4.818 125.386 120.570 -0.004 0.000 2.354 39 I HA 0.229 4.400 4.170 0.001 0.000 0.292 39 I C 0.059 176.171 176.117 -0.010 0.000 0.989 39 I CA -0.765 60.529 61.300 -0.010 0.000 1.188 39 I CB 1.012 39.005 38.000 -0.013 0.000 1.342 39 I HN 0.459 nan 8.210 nan 0.000 0.457 40 V N 2.967 122.872 119.914 -0.015 0.000 2.815 40 V HA 1.087 5.208 4.120 0.001 0.000 0.314 40 V C 0.263 176.362 176.094 0.009 0.000 1.064 40 V CA -0.109 62.180 62.300 -0.019 0.000 0.952 40 V CB 1.163 32.952 31.823 -0.057 0.000 1.020 40 V HN 1.144 nan 8.190 nan 0.000 0.439 41 G N 1.095 109.915 108.800 0.033 0.000 2.660 41 G HA2 0.464 4.425 3.960 0.001 0.000 0.247 41 G HA3 0.464 4.425 3.960 0.001 0.000 0.247 41 G C 0.619 175.544 174.900 0.041 0.000 1.328 41 G CA -0.034 45.118 45.100 0.087 0.000 0.884 41 G HN 3.083 nan 8.290 nan 0.000 0.531 42 G N -1.282 107.534 108.800 0.027 0.000 2.752 42 G HA2 0.406 4.366 3.960 0.001 0.000 0.234 42 G HA3 0.406 4.366 3.960 0.001 0.000 0.234 42 G C 0.507 175.410 174.900 0.006 0.000 1.367 42 G CA 1.093 46.194 45.100 0.001 0.000 0.879 42 G HN 2.643 nan 8.290 nan 0.000 0.563 43 A N 0.168 122.987 122.820 -0.001 0.000 2.274 43 A HA 0.741 5.062 4.320 0.001 0.000 0.309 43 A C 0.388 177.973 177.584 0.003 0.000 1.226 43 A CA 0.202 52.240 52.037 0.002 0.000 0.853 43 A CB 0.716 19.714 19.000 -0.003 0.000 1.146 43 A HN 0.749 nan 8.150 nan 0.000 0.518 44 K N 1.073 121.477 120.400 0.006 0.000 2.443 44 K HA 0.274 4.595 4.320 0.001 0.000 0.251 44 K C -1.077 175.527 176.600 0.006 0.000 0.972 44 K CA -0.827 55.463 56.287 0.005 0.000 0.833 44 K CB 1.960 34.465 32.500 0.007 0.000 1.317 44 K HN 0.586 nan 8.250 nan 0.000 0.441 45 D N 2.014 122.417 120.400 0.005 0.000 3.008 45 D HA 0.132 4.773 4.640 0.001 0.000 0.242 45 D C -1.225 175.079 176.300 0.007 0.000 1.222 45 D CA 0.154 54.157 54.000 0.005 0.000 0.883 45 D CB -0.182 40.620 40.800 0.004 0.000 1.110 45 D HN 0.193 nan 8.370 nan 0.000 0.455 46 V N -0.155 119.764 119.914 0.009 0.000 3.167 46 V HA 0.256 4.377 4.120 0.001 0.000 0.293 46 V C -0.989 175.113 176.094 0.013 0.000 1.379 46 V CA -0.902 61.404 62.300 0.010 0.000 1.019 46 V CB 2.224 34.052 31.823 0.008 0.000 1.115 46 V HN -0.193 nan 8.190 nan 0.000 0.442 47 V N 5.489 125.411 119.914 0.013 0.000 2.508 47 V HA 0.366 4.487 4.120 0.001 0.000 0.281 47 V C 0.198 176.303 176.094 0.017 0.000 1.041 47 V CA 0.026 62.336 62.300 0.017 0.000 1.016 47 V CB 1.135 32.966 31.823 0.013 0.000 0.984 47 V HN 0.909 nan 8.190 nan 0.000 0.478 48 Q N 3.484 123.300 119.800 0.027 0.000 2.282 48 Q HA 0.650 4.991 4.340 0.001 0.000 0.260 48 Q C -1.242 174.777 176.000 0.031 0.000 0.964 48 Q CA -0.686 55.132 55.803 0.024 0.000 0.880 48 Q CB 2.602 31.358 28.738 0.030 0.000 1.286 48 Q HN 0.551 nan 8.270 nan 0.000 0.445 49 V N 4.211 124.126 119.914 0.002 0.000 2.376 49 V HA 0.425 4.546 4.120 0.001 0.000 0.287 49 V C -0.524 175.545 176.094 -0.042 0.000 1.015 49 V CA -0.495 61.794 62.300 -0.018 0.000 0.834 49 V CB 1.189 32.966 31.823 -0.077 0.000 1.001 49 V HN 0.668 nan 8.190 nan 0.000 0.428 50 I N 6.202 126.777 120.570 0.009 0.000 2.330 50 I HA 0.496 4.667 4.170 0.001 0.000 0.289 50 I C -0.552 175.560 176.117 -0.009 0.000 1.001 50 I CA -0.298 60.991 61.300 -0.018 0.000 1.193 50 I CB 1.556 39.527 38.000 -0.049 0.000 1.345 50 I HN 0.436 nan 8.210 nan 0.000 0.461 51 I N 5.969 126.478 120.570 -0.102 0.000 2.355 51 I HA 0.259 4.430 4.170 0.001 0.000 0.288 51 I C 0.326 176.404 176.117 -0.065 0.000 0.999 51 I CA -0.413 60.806 61.300 -0.135 0.000 1.163 51 I CB 1.764 39.592 38.000 -0.286 0.000 1.316 51 I HN 0.544 nan 8.210 nan 0.000 0.454 52 T N 4.033 118.574 114.554 -0.021 0.000 2.867 52 T HA 0.766 5.117 4.350 0.001 0.000 0.282 52 T C -0.262 174.428 174.700 -0.016 0.000 1.000 52 T CA -0.669 61.426 62.100 -0.008 0.000 1.042 52 T CB 1.765 70.661 68.868 0.047 0.000 0.973 52 T HN 0.428 nan 8.240 nan 0.000 0.465 53 V N 0.069 119.966 119.914 -0.028 0.000 3.049 53 V HA 0.590 4.711 4.120 0.001 0.000 0.309 53 V C -2.604 173.468 176.094 -0.038 0.000 1.148 53 V CA -2.546 59.734 62.300 -0.034 0.000 0.990 53 V CB 1.648 33.437 31.823 -0.056 0.000 1.039 53 V HN 0.490 nan 8.190 nan 0.000 0.430 54 P HA 0.032 nan 4.420 nan 0.000 0.215 54 P C 0.385 177.657 177.300 -0.046 0.000 1.157 54 P CA 1.726 64.810 63.100 -0.028 0.000 0.863 54 P CB 0.211 31.898 31.700 -0.021 0.000 0.787 55 S N -2.561 113.094 115.700 -0.074 0.000 2.570 55 S HA 0.211 4.682 4.470 0.001 0.000 0.286 55 S C 0.162 174.655 174.600 -0.177 0.000 1.143 55 S CA -0.606 57.532 58.200 -0.103 0.000 0.921 55 S CB -0.056 63.104 63.200 -0.066 0.000 1.108 55 S HN -0.141 nan 8.310 nan 0.000 0.456 56 L N 2.588 123.642 121.223 -0.280 0.000 2.549 56 L HA 0.090 4.431 4.340 0.001 0.000 0.229 56 L C 0.868 177.513 176.870 -0.376 0.000 1.158 56 L CA 0.659 55.175 54.840 -0.540 0.000 0.842 56 L CB -0.149 41.388 42.059 -0.870 0.000 0.952 56 L HN 0.611 nan 8.230 nan 0.000 0.452 57 D N 0.010 120.308 120.400 -0.169 0.000 2.336 57 D HA 0.046 4.687 4.640 0.001 0.000 0.228 57 D C 0.714 176.999 176.300 -0.025 0.000 1.120 57 D CA 0.301 54.270 54.000 -0.053 0.000 0.839 57 D CB 0.325 41.118 40.800 -0.012 0.000 0.932 57 D HN 0.271 nan 8.370 nan 0.000 0.509 58 T N -3.370 111.150 114.554 -0.056 0.000 2.863 58 T HA 0.395 4.746 4.350 0.001 0.000 0.285 58 T C -2.156 172.538 174.700 -0.009 0.000 1.009 58 T CA -2.024 60.065 62.100 -0.019 0.000 0.989 58 T CB 2.809 71.663 68.868 -0.024 0.000 1.004 58 T HN -0.371 nan 8.240 nan 0.000 0.455 59 P HA -0.151 nan 4.420 nan 0.000 0.216 59 P C 1.752 179.080 177.300 0.047 0.000 1.157 59 P CA 0.740 63.876 63.100 0.060 0.000 0.880 59 P CB -0.075 31.664 31.700 0.065 0.000 0.791 60 V N -0.700 119.233 119.914 0.031 0.000 2.295 60 V HA -0.288 3.833 4.120 0.001 0.000 0.246 60 V C 2.527 178.638 176.094 0.029 0.000 1.049 60 V CA 2.148 64.471 62.300 0.038 0.000 1.024 60 V CB -1.505 30.335 31.823 0.028 0.000 0.648 60 V HN 0.216 nan 8.190 nan 0.000 0.447 61 C N -0.256 119.033 119.300 -0.019 0.000 2.440 61 C HA -0.108 4.353 4.460 0.001 0.000 0.278 61 C C 2.636 177.563 174.990 -0.105 0.000 1.295 61 C CA 0.641 59.622 59.018 -0.062 0.000 1.738 61 C CB -1.028 26.635 27.740 -0.129 0.000 1.987 61 C HN 0.621 nan 8.230 nan 0.000 0.492 62 E N 0.538 120.662 120.200 -0.127 0.000 2.072 62 E HA -0.164 4.187 4.350 0.001 0.000 0.191 62 E C 2.157 178.785 176.600 0.048 0.000 0.985 62 E CA 1.652 57.971 56.400 -0.134 0.000 0.801 62 E CB -0.273 29.347 29.700 -0.134 0.000 0.750 62 E HN 0.583 nan 8.360 nan 0.000 0.452 63 T N 0.882 115.490 114.554 0.089 0.000 2.746 63 T HA -0.190 4.161 4.350 0.001 0.000 0.267 63 T C 1.793 176.562 174.700 0.115 0.000 1.039 63 T CA 1.306 63.476 62.100 0.116 0.000 1.142 63 T CB -0.156 68.773 68.868 0.102 0.000 0.866 63 T HN 0.238 nan 8.240 nan 0.000 0.444 64 E N 0.328 120.627 120.200 0.165 0.000 2.051 64 E HA -0.155 4.196 4.350 0.001 0.000 0.192 64 E C 2.156 178.948 176.600 0.320 0.000 0.991 64 E CA 1.434 58.015 56.400 0.302 0.000 0.799 64 E CB -0.050 29.826 29.700 0.293 0.000 0.748 64 E HN 0.398 nan 8.360 nan 0.000 0.449 65 T N 1.224 115.921 114.554 0.237 0.000 2.746 65 T HA -0.103 4.248 4.350 0.001 0.000 0.267 65 T C 1.731 176.588 174.700 0.263 0.000 1.039 65 T CA 0.984 63.244 62.100 0.266 0.000 1.142 65 T CB -0.026 68.951 68.868 0.180 0.000 0.866 65 T HN 0.028 nan 8.240 nan 0.000 0.444 66 K N 1.344 121.874 120.400 0.216 0.000 2.097 66 K HA 0.026 4.347 4.320 0.001 0.000 0.205 66 K C 2.234 178.875 176.600 0.068 0.000 1.050 66 K CA 1.123 57.514 56.287 0.172 0.000 0.938 66 K CB -0.328 32.297 32.500 0.209 0.000 0.718 66 K HN 0.315 nan 8.250 nan 0.000 0.442 67 K N -0.340 120.037 120.400 -0.039 0.000 2.057 67 K HA -0.077 4.244 4.320 0.001 0.000 0.206 67 K C 2.032 178.506 176.600 -0.209 0.000 1.050 67 K CA 1.079 57.199 56.287 -0.279 0.000 0.935 67 K CB -0.102 31.949 32.500 -0.749 0.000 0.715 67 K HN -0.079 nan 8.250 nan 0.000 0.439 68 F N 1.207 121.169 119.950 0.021 0.000 2.259 68 F HA -0.094 4.434 4.527 0.001 0.000 0.298 68 F C 2.102 177.931 175.800 0.049 0.000 1.088 68 F CA 1.200 59.247 58.000 0.078 0.000 1.358 68 F CB -0.602 38.479 39.000 0.134 0.000 1.040 68 F HN 0.190 nan 8.300 nan 0.000 0.505 69 N N 0.290 119.129 118.700 0.233 0.000 2.166 69 N HA -0.179 4.562 4.740 0.001 0.000 0.186 69 N C 1.663 177.229 175.510 0.093 0.000 1.019 69 N CA 1.623 54.763 53.050 0.150 0.000 0.856 69 N CB -0.079 38.489 38.487 0.134 0.000 0.993 69 N HN 0.333 nan 8.380 nan 0.000 0.426 70 E N 0.045 120.278 120.200 0.055 0.000 2.015 70 E HA -0.122 4.229 4.350 0.001 0.000 0.191 70 E C 2.005 178.615 176.600 0.016 0.000 0.991 70 E CA 1.542 57.951 56.400 0.014 0.000 0.802 70 E CB -0.272 29.410 29.700 -0.031 0.000 0.759 70 E HN 0.647 nan 8.360 nan 0.000 0.447 71 I N -1.561 119.015 120.570 0.010 0.000 2.756 71 I HA -0.093 4.078 4.170 0.001 0.000 0.262 71 I C 1.630 177.789 176.117 0.070 0.000 1.225 71 I CA 0.840 62.155 61.300 0.024 0.000 1.472 71 I CB -0.029 37.971 38.000 0.000 0.000 1.094 71 I HN 0.026 nan 8.210 nan 0.000 0.454 72 M N 1.597 121.259 119.600 0.103 0.000 2.428 72 M HA 0.360 4.841 4.480 0.001 0.000 0.239 72 M C 1.098 177.434 176.300 0.061 0.000 1.121 72 M CA -0.277 55.080 55.300 0.095 0.000 1.019 72 M CB -0.641 32.032 32.600 0.122 0.000 1.485 72 M HN 0.283 nan 8.290 nan 0.000 0.484 73 A N 0.787 123.637 122.820 0.050 0.000 2.561 73 A HA 0.372 4.693 4.320 0.001 0.000 0.251 73 A C 1.547 179.147 177.584 0.027 0.000 1.062 73 A CA 1.062 53.120 52.037 0.035 0.000 0.761 73 A CB -0.716 18.299 19.000 0.026 0.000 0.986 73 A HN 0.898 nan 8.150 nan 0.000 0.510 74 G N 1.649 110.464 108.800 0.024 0.000 2.189 74 G HA2 -0.314 3.647 3.960 0.001 0.000 0.267 74 G HA3 -0.314 3.647 3.960 0.001 0.000 0.267 74 G C 0.422 175.333 174.900 0.018 0.000 0.975 74 G CA 0.668 45.779 45.100 0.019 0.000 0.644 74 G HN 1.070 nan 8.290 nan 0.000 0.537 75 M N 1.543 121.157 119.600 0.023 0.000 2.238 75 M HA 0.302 4.783 4.480 0.001 0.000 0.350 75 M C 0.298 176.609 176.300 0.017 0.000 1.321 75 M CA 0.082 55.394 55.300 0.021 0.000 1.097 75 M CB 0.299 32.915 32.600 0.027 0.000 1.713 75 M HN 0.178 nan 8.290 nan 0.000 0.455 76 E N 2.794 123.002 120.200 0.013 0.000 2.318 76 E HA 0.320 4.671 4.350 0.001 0.000 0.265 76 E C 0.732 177.338 176.600 0.010 0.000 1.069 76 E CA 0.507 56.914 56.400 0.011 0.000 0.893 76 E CB 1.054 30.759 29.700 0.009 0.000 1.076 76 E HN 0.992 nan 8.360 nan 0.000 0.414 77 G N 0.092 108.898 108.800 0.009 0.000 2.179 77 G HA2 -0.241 3.720 3.960 0.001 0.000 0.257 77 G HA3 -0.241 3.720 3.960 0.001 0.000 0.257 77 G C -0.090 174.815 174.900 0.009 0.000 1.010 77 G CA 0.603 45.708 45.100 0.009 0.000 0.736 77 G HN 0.389 nan 8.290 nan 0.000 0.513 78 V N -0.710 119.210 119.914 0.010 0.000 3.007 78 V HA 0.762 4.883 4.120 0.001 0.000 0.311 78 V C -1.609 174.490 176.094 0.008 0.000 1.120 78 V CA -0.399 61.907 62.300 0.009 0.000 0.980 78 V CB 2.407 34.236 31.823 0.010 0.000 1.033 78 V HN 0.317 nan 8.190 nan 0.000 0.429 79 D N 3.396 123.798 120.400 0.005 0.000 2.473 79 D HA 0.536 5.177 4.640 0.001 0.000 0.253 79 D C -1.192 175.104 176.300 -0.008 0.000 1.233 79 D CA -0.121 53.880 54.000 0.002 0.000 0.908 79 D CB 1.795 42.597 40.800 0.003 0.000 1.170 79 D HN 0.366 nan 8.370 nan 0.000 0.558 80 V N 3.549 123.456 119.914 -0.011 0.000 2.394 80 V HA 0.587 4.708 4.120 0.001 0.000 0.282 80 V C 0.187 176.260 176.094 -0.034 0.000 1.031 80 V CA -0.425 61.854 62.300 -0.036 0.000 0.881 80 V CB 1.663 33.464 31.823 -0.037 0.000 0.982 80 V HN 0.639 nan 8.190 nan 0.000 0.451 81 T N 3.995 118.516 114.554 -0.056 0.000 2.879 81 T HA 0.499 4.850 4.350 0.001 0.000 0.290 81 T C -0.476 174.182 174.700 -0.070 0.000 0.993 81 T CA -0.437 61.635 62.100 -0.047 0.000 0.975 81 T CB 1.797 70.639 68.868 -0.043 0.000 0.981 81 T HN 0.306 nan 8.240 nan 0.000 0.439 82 V N 4.012 123.896 119.914 -0.050 0.000 2.383 82 V HA 0.469 4.590 4.120 0.001 0.000 0.275 82 V C -0.091 175.969 176.094 -0.057 0.000 1.036 82 V CA -0.537 61.727 62.300 -0.060 0.000 0.889 82 V CB 1.306 33.108 31.823 -0.034 0.000 0.985 82 V HN 0.710 nan 8.190 nan 0.000 0.459 83 V N 4.813 124.688 119.914 -0.065 0.000 2.555 83 V HA 0.844 4.965 4.120 0.001 0.000 0.302 83 V C 0.049 176.112 176.094 -0.052 0.000 1.038 83 V CA -0.174 62.091 62.300 -0.058 0.000 0.887 83 V CB 1.950 33.728 31.823 -0.076 0.000 0.991 83 V HN 1.035 nan 8.190 nan 0.000 0.434 84 S N 4.335 120.010 115.700 -0.041 0.000 2.688 84 S HA 0.558 5.029 4.470 0.001 0.000 0.275 84 S C -0.091 174.507 174.600 -0.003 0.000 1.175 84 S CA -0.841 57.338 58.200 -0.034 0.000 0.818 84 S CB 1.793 64.953 63.200 -0.068 0.000 1.157 84 S HN 0.326 nan 8.310 nan 0.000 0.482 85 M N 1.432 121.036 119.600 0.007 0.000 2.563 85 M HA 0.280 4.761 4.480 0.001 0.000 0.231 85 M C -0.362 175.960 176.300 0.038 0.000 1.136 85 M CA 0.083 55.410 55.300 0.045 0.000 1.026 85 M CB -1.475 31.151 32.600 0.042 0.000 1.597 85 M HN 0.598 nan 8.290 nan 0.000 0.495 86 D N 1.438 121.834 120.400 -0.006 0.000 2.423 86 D HA 0.129 4.770 4.640 0.001 0.000 0.238 86 D C 0.364 176.632 176.300 -0.054 0.000 1.142 86 D CA 0.207 54.186 54.000 -0.034 0.000 0.884 86 D CB 1.529 42.292 40.800 -0.061 0.000 1.199 86 D HN 0.162 nan 8.370 nan 0.000 0.438 87 L N 2.777 123.931 121.223 -0.115 0.000 2.464 87 L HA 0.053 4.393 4.340 0.001 0.000 0.264 87 L C -1.149 175.566 176.870 -0.260 0.000 1.199 87 L CA -1.450 53.214 54.840 -0.293 0.000 0.818 87 L CB 0.290 42.203 42.059 -0.244 0.000 1.102 87 L HN 0.154 nan 8.230 nan 0.000 0.473 88 P HA -0.171 nan 4.420 nan 0.000 0.217 88 P C 1.210 178.303 177.300 -0.345 0.000 1.148 88 P CA 1.423 64.290 63.100 -0.388 0.000 0.828 88 P CB 0.111 31.503 31.700 -0.515 0.000 0.783 89 F N -0.174 119.736 119.950 -0.067 0.000 2.171 89 F HA -0.106 4.422 4.527 0.001 0.000 0.300 89 F C 2.405 178.202 175.800 -0.006 0.000 1.090 89 F CA 1.196 59.174 58.000 -0.036 0.000 1.293 89 F CB -1.658 37.306 39.000 -0.059 0.000 1.013 89 F HN -0.086 nan 8.300 nan 0.000 0.486 90 A N -0.419 122.478 122.820 0.127 0.000 1.930 90 A HA -0.119 4.201 4.320 0.001 0.000 0.215 90 A C 2.164 179.810 177.584 0.102 0.000 1.176 90 A CA 0.890 52.987 52.037 0.100 0.000 0.632 90 A CB -0.583 18.448 19.000 0.051 0.000 0.819 90 A HN 0.402 nan 8.150 nan 0.000 0.445 91 Q N -0.392 119.439 119.800 0.052 0.000 2.119 91 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 91 Q C 2.078 178.172 176.000 0.156 0.000 0.972 91 Q CA 1.545 57.400 55.803 0.085 0.000 0.847 91 Q CB -0.175 28.573 28.738 0.016 0.000 0.903 91 Q HN 0.709 nan 8.270 nan 0.000 0.433 92 K N 0.839 121.300 120.400 0.101 0.000 2.025 92 K HA -0.121 4.200 4.320 0.001 0.000 0.207 92 K C 2.101 178.778 176.600 0.129 0.000 1.049 92 K CA 0.857 57.205 56.287 0.102 0.000 0.933 92 K CB 0.163 32.713 32.500 0.084 0.000 0.714 92 K HN 0.037 nan 8.250 nan 0.000 0.438 93 R N -0.068 120.520 120.500 0.148 0.000 2.096 93 R HA -0.158 4.183 4.340 0.001 0.000 0.235 93 R C 2.282 178.694 176.300 0.187 0.000 1.127 93 R CA 1.255 57.442 56.100 0.146 0.000 0.968 93 R CB -0.767 29.620 30.300 0.144 0.000 0.861 93 R HN 0.294 nan 8.270 nan 0.000 0.440 94 F N 1.478 121.479 119.950 0.086 0.000 2.051 94 F HA -0.240 4.287 4.527 0.001 0.000 0.296 94 F C 2.350 178.246 175.800 0.160 0.000 1.122 94 F CA 1.249 59.310 58.000 0.101 0.000 1.201 94 F CB -0.658 38.327 39.000 -0.025 0.000 0.978 94 F HN -0.071 nan 8.300 nan 0.000 0.472 95 C N 1.008 120.331 119.300 0.038 0.000 2.401 95 C HA -0.201 4.260 4.460 0.001 0.000 0.276 95 C C 2.679 177.635 174.990 -0.058 0.000 1.233 95 C CA 1.512 60.496 59.018 -0.055 0.000 1.753 95 C CB -1.341 26.445 27.740 0.077 0.000 2.029 95 C HN 0.564 nan 8.230 nan 0.000 0.478 96 E N 0.499 120.700 120.200 0.001 0.000 2.077 96 E HA -0.151 4.200 4.350 0.001 0.000 0.193 96 E C 2.271 178.854 176.600 -0.028 0.000 0.989 96 E CA 1.529 57.929 56.400 -0.000 0.000 0.800 96 E CB -0.196 29.520 29.700 0.027 0.000 0.746 96 E HN 0.587 nan 8.360 nan 0.000 0.452 97 S N 0.107 115.800 115.700 -0.012 0.000 2.414 97 S HA -0.012 4.459 4.470 0.001 0.000 0.227 97 S C 1.167 175.638 174.600 -0.214 0.000 1.022 97 S CA 0.680 58.844 58.200 -0.059 0.000 0.958 97 S CB 0.022 63.257 63.200 0.057 0.000 0.797 97 S HN 0.158 nan 8.310 nan 0.000 0.493 98 F N 1.383 121.104 119.950 -0.383 0.000 2.653 98 F HA 0.357 4.885 4.527 0.001 0.000 0.304 98 F C 0.749 176.393 175.800 -0.260 0.000 1.092 98 F CA -0.846 56.922 58.000 -0.385 0.000 1.279 98 F CB -0.711 37.859 39.000 -0.716 0.000 1.044 98 F HN 0.038 nan 8.300 nan 0.000 0.564 99 N N 1.825 120.485 118.700 -0.067 0.000 2.669 99 N HA -0.208 4.533 4.740 0.001 0.000 0.266 99 N C -0.965 174.539 175.510 -0.010 0.000 1.024 99 N CA 0.130 53.156 53.050 -0.039 0.000 0.766 99 N CB -0.869 37.593 38.487 -0.041 0.000 0.898 99 N HN 0.022 nan 8.380 nan 0.000 0.548 100 I N 1.492 122.054 120.570 -0.012 0.000 2.301 100 I HA 0.109 4.280 4.170 0.001 0.000 0.292 100 I C 1.037 177.180 176.117 0.043 0.000 1.046 100 I CA 0.153 61.475 61.300 0.037 0.000 1.282 100 I CB 1.398 39.446 38.000 0.080 0.000 1.409 100 I HN 0.458 nan 8.210 nan 0.000 0.484 101 Q N 3.370 123.195 119.800 0.041 0.000 2.245 101 Q HA 0.171 4.512 4.340 0.001 0.000 0.250 101 Q C 0.939 176.963 176.000 0.039 0.000 0.830 101 Q CA 0.261 56.085 55.803 0.035 0.000 0.950 101 Q CB 0.549 29.301 28.738 0.023 0.000 1.124 101 Q HN 0.576 nan 8.270 nan 0.000 0.502 102 N N 1.050 119.779 118.700 0.049 0.000 2.424 102 N HA 0.019 4.760 4.740 0.001 0.000 0.178 102 N C 0.824 176.367 175.510 0.054 0.000 1.060 102 N CA 0.430 53.509 53.050 0.049 0.000 0.901 102 N CB 1.233 39.752 38.487 0.054 0.000 0.979 102 N HN 0.128 nan 8.380 nan 0.000 0.451 103 V N -2.584 117.368 119.914 0.064 0.000 3.102 103 V HA 0.612 4.733 4.120 0.001 0.000 0.312 103 V C -0.172 175.955 176.094 0.054 0.000 1.135 103 V CA -0.763 61.571 62.300 0.057 0.000 1.022 103 V CB 1.745 33.611 31.823 0.072 0.000 1.056 103 V HN -0.194 nan 8.190 nan 0.000 0.436 104 T N 2.439 117.014 114.554 0.036 0.000 2.829 104 T HA 0.677 5.028 4.350 0.001 0.000 0.282 104 T C -0.174 174.546 174.700 0.032 0.000 0.990 104 T CA -0.257 61.863 62.100 0.034 0.000 1.028 104 T CB 1.351 70.229 68.868 0.017 0.000 0.951 104 T HN 1.358 nan 8.240 nan 0.000 0.460 105 V N 0.232 120.174 119.914 0.046 0.000 2.547 105 V HA 1.025 5.145 4.120 0.001 0.000 0.299 105 V C -0.265 175.837 176.094 0.013 0.000 1.040 105 V CA -1.036 61.283 62.300 0.033 0.000 0.913 105 V CB 0.935 32.802 31.823 0.074 0.000 0.992 105 V HN 1.125 nan 8.190 nan 0.000 0.449 106 A N 2.755 125.571 122.820 -0.006 0.000 2.572 106 A HA 0.849 5.170 4.320 0.001 0.000 0.295 106 A C -0.514 177.069 177.584 -0.001 0.000 1.072 106 A CA -0.261 51.774 52.037 -0.003 0.000 0.691 106 A CB 1.867 20.863 19.000 -0.006 0.000 1.291 106 A HN 1.430 nan 8.150 nan 0.000 0.404 107 S N -0.500 115.217 115.700 0.029 0.000 2.509 107 S HA 0.484 4.955 4.470 0.001 0.000 0.297 107 S C -0.362 174.286 174.600 0.080 0.000 1.118 107 S CA -0.191 58.055 58.200 0.077 0.000 1.074 107 S CB 1.340 64.633 63.200 0.156 0.000 1.038 107 S HN 0.658 nan 8.310 nan 0.000 0.498 108 D N 2.921 123.360 120.400 0.065 0.000 2.424 108 D HA 0.148 4.789 4.640 0.001 0.000 0.220 108 D C 1.184 177.476 176.300 -0.013 0.000 1.150 108 D CA -0.357 53.648 54.000 0.008 0.000 0.831 108 D CB -0.297 40.504 40.800 0.001 0.000 0.981 108 D HN 0.591 nan 8.370 nan 0.000 0.500 109 F N 0.091 120.005 119.950 -0.059 0.000 2.216 109 F HA -0.002 4.525 4.527 0.001 0.000 0.300 109 F C 2.023 177.757 175.800 -0.110 0.000 1.085 109 F CA 0.803 58.762 58.000 -0.068 0.000 1.326 109 F CB -0.240 38.719 39.000 -0.068 0.000 1.027 109 F HN -0.110 nan 8.300 nan 0.000 0.497 110 R N -0.967 118.666 120.500 -1.445 0.000 2.062 110 R HA -0.107 4.234 4.340 0.001 0.000 0.229 110 R C 1.122 176.882 176.300 -0.900 0.000 1.128 110 R CA 1.893 57.129 56.100 -1.441 0.000 0.960 110 R CB -0.336 29.011 30.300 -1.589 0.000 0.855 110 R HN 0.455 nan 8.270 nan 0.000 0.432 111 Y N -1.434 118.694 120.300 -0.286 0.000 2.432 111 Y HA 0.338 4.889 4.550 0.001 0.000 0.252 111 Y C 0.171 176.012 175.900 -0.098 0.000 1.097 111 Y CA -0.375 57.631 58.100 -0.156 0.000 1.250 111 Y CB 0.473 38.856 38.460 -0.129 0.000 1.245 111 Y HN -0.016 nan 8.280 nan 0.000 0.522 112 R N 1.582 122.097 120.500 0.025 0.000 3.322 112 R HA -0.228 4.113 4.340 0.001 0.000 0.253 112 R C -0.107 176.222 176.300 0.048 0.000 0.987 112 R CA 0.552 56.669 56.100 0.028 0.000 0.666 112 R CB -1.177 29.138 30.300 0.024 0.000 1.072 112 R HN 0.288 nan 8.270 nan 0.000 0.447 113 D N 0.228 120.663 120.400 0.059 0.000 2.264 113 D HA -0.124 4.517 4.640 0.001 0.000 0.208 113 D C 1.486 177.827 176.300 0.068 0.000 0.966 113 D CA 0.860 54.891 54.000 0.051 0.000 0.864 113 D CB 0.103 40.926 40.800 0.038 0.000 0.933 113 D HN 0.384 nan 8.370 nan 0.000 0.499 114 M N 0.380 120.003 119.600 0.038 0.000 2.632 114 M HA -0.076 4.405 4.480 0.001 0.000 0.256 114 M C 1.795 178.154 176.300 0.098 0.000 1.080 114 M CA 0.515 55.840 55.300 0.040 0.000 1.084 114 M CB -0.767 31.809 32.600 -0.041 0.000 1.439 114 M HN 0.137 nan 8.290 nan 0.000 0.509 115 E N 0.986 121.228 120.200 0.070 0.000 2.204 115 E HA -0.195 4.156 4.350 0.001 0.000 0.195 115 E C 1.392 178.024 176.600 0.054 0.000 0.990 115 E CA 1.029 57.464 56.400 0.057 0.000 0.821 115 E CB 0.148 29.869 29.700 0.036 0.000 0.750 115 E HN 0.470 nan 8.360 nan 0.000 0.477 116 K N -0.610 119.827 120.400 0.061 0.000 2.515 116 K HA -0.116 4.205 4.320 0.001 0.000 0.196 116 K C 0.743 177.277 176.600 -0.110 0.000 1.038 116 K CA 0.647 56.924 56.287 -0.017 0.000 0.967 116 K CB 0.072 32.551 32.500 -0.035 0.000 0.780 116 K HN 0.239 nan 8.250 nan 0.000 0.483 117 Y N -0.230 119.982 120.300 -0.147 0.000 2.458 117 Y HA 0.170 4.720 4.550 0.001 0.000 0.256 117 Y C 1.300 177.162 175.900 -0.063 0.000 1.159 117 Y CA 0.044 57.998 58.100 -0.244 0.000 1.261 117 Y CB 0.882 39.045 38.460 -0.495 0.000 1.119 117 Y HN 0.168 nan 8.280 nan 0.000 0.524 118 G N 0.576 109.432 108.800 0.094 0.000 2.160 118 G HA2 -0.292 3.669 3.960 0.001 0.000 0.251 118 G HA3 -0.292 3.669 3.960 0.001 0.000 0.251 118 G C 0.657 175.639 174.900 0.137 0.000 1.008 118 G CA 0.704 45.862 45.100 0.097 0.000 0.724 118 G HN 0.584 nan 8.290 nan 0.000 0.514 119 V N -2.786 117.222 119.914 0.158 0.000 3.427 119 V HA 0.676 4.797 4.120 0.001 0.000 0.305 119 V C 0.861 177.006 176.094 0.086 0.000 1.412 119 V CA 0.091 62.477 62.300 0.143 0.000 1.086 119 V CB 0.519 32.467 31.823 0.209 0.000 0.964 119 V HN 0.567 nan 8.190 nan 0.000 0.439 120 L N 2.138 123.403 121.223 0.069 0.000 2.361 120 L HA 0.488 4.829 4.340 0.001 0.000 0.278 120 L C 0.075 176.968 176.870 0.038 0.000 1.113 120 L CA -0.098 54.770 54.840 0.047 0.000 0.849 120 L CB 0.437 42.521 42.059 0.041 0.000 1.155 120 L HN 0.217 nan 8.230 nan 0.000 0.452 121 I N 5.307 125.896 120.570 0.031 0.000 2.533 121 I HA 0.126 4.297 4.170 0.001 0.000 0.284 121 I C 1.383 177.513 176.117 0.021 0.000 1.109 121 I CA 0.517 61.832 61.300 0.024 0.000 1.412 121 I CB 0.968 38.980 38.000 0.019 0.000 1.396 121 I HN 0.855 nan 8.210 nan 0.000 0.543 122 G N 5.412 114.223 108.800 0.019 0.000 3.088 122 G HA2 0.151 4.111 3.960 0.001 0.000 0.217 122 G HA3 0.151 4.111 3.960 0.001 0.000 0.217 122 G C 0.192 175.100 174.900 0.013 0.000 1.159 122 G CA 0.038 45.148 45.100 0.016 0.000 0.760 122 G HN 0.763 nan 8.290 nan 0.000 0.550 123 E N -1.988 118.220 120.200 0.012 0.000 2.437 123 E HA 0.559 4.910 4.350 0.001 0.000 0.280 123 E C 0.151 176.757 176.600 0.009 0.000 1.044 123 E CA -0.602 55.804 56.400 0.010 0.000 0.826 123 E CB 1.107 30.812 29.700 0.009 0.000 1.358 123 E HN 0.828 nan 8.360 nan 0.000 0.459 124 G N 0.053 108.858 108.800 0.008 0.000 2.725 124 G HA2 -0.032 3.929 3.960 0.001 0.000 0.220 124 G HA3 -0.032 3.929 3.960 0.001 0.000 0.220 124 G C 0.754 175.659 174.900 0.008 0.000 1.357 124 G CA 0.222 45.327 45.100 0.007 0.000 0.866 124 G HN 1.294 nan 8.290 nan 0.000 0.548 125 A N -0.899 121.925 122.820 0.007 0.000 2.024 125 A HA 0.209 4.530 4.320 0.001 0.000 0.220 125 A C 2.219 179.807 177.584 0.008 0.000 1.164 125 A CA 2.080 54.121 52.037 0.007 0.000 0.643 125 A CB -0.289 18.715 19.000 0.006 0.000 0.806 125 A HN 1.114 nan 8.150 nan 0.000 0.451 126 L N -0.627 120.600 121.223 0.008 0.000 2.741 126 L HA 0.140 4.480 4.340 0.001 0.000 0.237 126 L C 0.737 177.614 176.870 0.011 0.000 1.178 126 L CA -0.312 54.533 54.840 0.008 0.000 0.973 126 L CB -0.208 41.855 42.059 0.007 0.000 1.255 126 L HN 0.266 nan 8.230 nan 0.000 0.498 127 K N 1.102 121.509 120.400 0.012 0.000 2.484 127 K HA 0.149 4.470 4.320 0.001 0.000 0.280 127 K C 1.173 177.782 176.600 0.016 0.000 1.013 127 K CA 1.114 57.410 56.287 0.014 0.000 1.029 127 K CB 0.370 32.878 32.500 0.013 0.000 0.902 127 K HN 0.274 nan 8.250 nan 0.000 0.481 128 G N 3.387 112.199 108.800 0.019 0.000 2.194 128 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 128 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 128 G C -0.005 174.910 174.900 0.024 0.000 0.987 128 G CA 0.002 45.115 45.100 0.022 0.000 0.635 128 G HN 0.477 nan 8.290 nan 0.000 0.520 129 I N 1.191 121.773 120.570 0.020 0.000 2.793 129 I HA 0.536 4.707 4.170 0.001 0.000 0.313 129 I C 1.029 177.157 176.117 0.019 0.000 0.998 129 I CA -1.279 60.031 61.300 0.016 0.000 1.140 129 I CB 1.318 39.324 38.000 0.009 0.000 1.327 129 I HN -0.021 nan 8.210 nan 0.000 0.491 130 L N 2.687 123.920 121.223 0.015 0.000 2.350 130 L HA 0.491 4.832 4.340 0.001 0.000 0.275 130 L C 0.615 177.496 176.870 0.019 0.000 1.099 130 L CA -0.557 54.296 54.840 0.022 0.000 0.808 130 L CB 1.197 43.266 42.059 0.018 0.000 1.149 130 L HN 0.680 nan 8.230 nan 0.000 0.442 131 A N 3.660 126.499 122.820 0.032 0.000 2.296 131 A HA 0.353 4.674 4.320 0.001 0.000 0.264 131 A C 0.145 177.737 177.584 0.013 0.000 1.097 131 A CA -0.441 51.609 52.037 0.021 0.000 0.811 131 A CB 0.344 19.360 19.000 0.028 0.000 1.072 131 A HN 0.811 nan 8.150 nan 0.000 0.495 132 R N 0.200 120.697 120.500 -0.005 0.000 2.242 132 R HA 0.494 4.835 4.340 0.001 0.000 0.334 132 R C -0.335 175.935 176.300 -0.049 0.000 1.071 132 R CA 0.554 56.643 56.100 -0.019 0.000 0.922 132 R CB 0.062 30.350 30.300 -0.019 0.000 1.023 132 R HN 0.897 nan 8.270 nan 0.000 0.458 133 A N 3.222 125.998 122.820 -0.074 0.000 2.593 133 A HA 0.672 4.993 4.320 0.001 0.000 0.290 133 A C -1.561 175.864 177.584 -0.265 0.000 1.126 133 A CA -0.640 51.274 52.037 -0.205 0.000 0.695 133 A CB 2.051 20.894 19.000 -0.262 0.000 1.290 133 A HN 0.413 nan 8.150 nan 0.000 0.414 134 V N 0.296 119.935 119.914 -0.457 0.000 2.686 134 V HA 0.663 4.784 4.120 0.001 0.000 0.306 134 V C -1.550 174.231 176.094 -0.521 0.000 1.065 134 V CA -0.277 61.833 62.300 -0.317 0.000 0.894 134 V CB 1.444 33.234 31.823 -0.055 0.000 1.004 134 V HN 0.712 nan 8.190 nan 0.000 0.424 135 F N 4.086 124.074 119.950 0.063 0.000 2.551 135 F HA 0.712 5.240 4.527 0.002 0.000 0.316 135 F C -0.105 175.773 175.800 0.131 0.000 1.089 135 F CA -0.726 57.346 58.000 0.119 0.000 0.915 135 F CB 1.978 41.053 39.000 0.125 0.000 1.186 135 F HN 0.199 nan 8.300 nan 0.000 0.456 136 I N 4.726 125.513 120.570 0.361 0.000 2.447 136 I HA 0.388 4.559 4.170 0.001 0.000 0.287 136 I C -1.102 175.133 176.117 0.197 0.000 1.023 136 I CA -0.694 60.737 61.300 0.218 0.000 1.083 136 I CB 1.585 39.677 38.000 0.153 0.000 1.245 136 I HN 0.291 nan 8.210 nan 0.000 0.434 137 I N 4.946 125.599 120.570 0.139 0.000 2.377 137 I HA 0.265 4.436 4.170 0.001 0.000 0.293 137 I C -0.085 176.072 176.117 0.067 0.000 0.987 137 I CA -0.669 60.695 61.300 0.107 0.000 1.185 137 I CB 1.193 39.252 38.000 0.098 0.000 1.341 137 I HN 0.547 nan 8.210 nan 0.000 0.455 138 D N 5.455 125.888 120.400 0.055 0.000 2.411 138 D HA 0.167 4.808 4.640 0.001 0.000 0.251 138 D C 0.631 176.947 176.300 0.026 0.000 1.201 138 D CA -0.460 53.562 54.000 0.037 0.000 0.996 138 D CB 0.964 41.783 40.800 0.032 0.000 1.101 138 D HN 0.372 nan 8.370 nan 0.000 0.504 139 K N -0.841 119.570 120.400 0.019 0.000 2.360 139 K HA -0.128 4.193 4.320 0.001 0.000 0.201 139 K C 0.950 177.556 176.600 0.010 0.000 1.046 139 K CA 1.073 57.368 56.287 0.013 0.000 0.945 139 K CB -0.038 32.468 32.500 0.010 0.000 0.750 139 K HN 0.384 nan 8.250 nan 0.000 0.464 140 E N -0.575 119.632 120.200 0.010 0.000 2.502 140 E HA 0.037 4.387 4.350 0.001 0.000 0.194 140 E C 0.824 177.426 176.600 0.003 0.000 1.062 140 E CA 0.465 56.868 56.400 0.005 0.000 0.867 140 E CB 0.456 30.159 29.700 0.005 0.000 0.888 140 E HN 0.397 nan 8.360 nan 0.000 0.510 141 G N 0.714 109.519 108.800 0.008 0.000 2.136 141 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 141 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 141 G C -0.062 174.838 174.900 0.000 0.000 0.989 141 G CA 0.027 45.130 45.100 0.005 0.000 0.682 141 G HN 0.016 nan 8.290 nan 0.000 0.522 142 K N 0.232 120.637 120.400 0.009 0.000 2.156 142 K HA 0.608 4.929 4.320 0.001 0.000 0.254 142 K C 0.478 177.097 176.600 0.032 0.000 0.950 142 K CA -0.911 55.380 56.287 0.006 0.000 0.849 142 K CB 2.214 34.717 32.500 0.005 0.000 1.100 142 K HN 0.100 nan 8.250 nan 0.000 0.434 143 V N 2.594 122.525 119.914 0.028 0.000 2.450 143 V HA 0.010 4.131 4.120 0.001 0.000 0.281 143 V C 1.235 177.380 176.094 0.084 0.000 1.019 143 V CA 0.358 62.707 62.300 0.082 0.000 1.062 143 V CB 0.423 32.289 31.823 0.072 0.000 0.979 143 V HN 0.920 nan 8.190 nan 0.000 0.477 144 A N 4.956 127.849 122.820 0.122 0.000 2.252 144 A HA 0.368 4.689 4.320 0.001 0.000 0.213 144 A C 0.260 177.956 177.584 0.186 0.000 1.188 144 A CA 0.271 52.378 52.037 0.116 0.000 0.863 144 A CB 0.245 19.305 19.000 0.099 0.000 0.893 144 A HN 0.852 nan 8.150 nan 0.000 0.495 145 Y N -1.116 119.209 120.300 0.042 0.000 2.565 145 Y HA 0.440 4.991 4.550 0.001 0.000 0.330 145 Y C -1.546 174.367 175.900 0.021 0.000 1.150 145 Y CA -1.150 56.956 58.100 0.011 0.000 1.055 145 Y CB 1.662 40.124 38.460 0.005 0.000 1.337 145 Y HN 0.446 nan 8.280 nan 0.000 0.457 146 V N 2.671 122.092 119.914 -0.822 0.000 2.932 146 V HA 0.698 4.819 4.120 0.001 0.000 0.307 146 V C -1.693 173.851 176.094 -0.917 0.000 1.147 146 V CA -0.663 61.228 62.300 -0.682 0.000 0.951 146 V CB 1.750 33.401 31.823 -0.286 0.000 1.031 146 V HN 0.935 nan 8.190 nan 0.000 0.426 147 Q N 3.099 122.502 119.800 -0.663 0.000 2.269 147 Q HA 0.622 4.963 4.340 0.001 0.000 0.263 147 Q C -2.360 173.453 176.000 -0.312 0.000 0.983 147 Q CA -0.728 54.834 55.803 -0.401 0.000 0.777 147 Q CB 2.315 30.941 28.738 -0.186 0.000 1.273 147 Q HN 0.987 nan 8.270 nan 0.000 0.440 148 L N 5.032 126.130 121.223 -0.208 0.000 2.294 148 L HA 0.437 4.778 4.340 0.001 0.000 0.283 148 L C -1.185 175.632 176.870 -0.089 0.000 1.015 148 L CA -0.449 54.306 54.840 -0.142 0.000 0.831 148 L CB 1.602 43.610 42.059 -0.086 0.000 1.217 148 L HN 0.470 nan 8.230 nan 0.000 0.420 149 V N 8.658 128.524 119.914 -0.079 0.000 2.493 149 V HA 0.123 4.243 4.120 0.001 0.000 0.292 149 V C -1.018 175.053 176.094 -0.038 0.000 1.016 149 V CA -0.639 61.627 62.300 -0.057 0.000 1.097 149 V CB 0.489 32.279 31.823 -0.055 0.000 0.947 149 V HN 0.779 nan 8.190 nan 0.000 0.479 150 P HA -0.099 nan 4.420 nan 0.000 0.222 150 P C 0.277 177.569 177.300 -0.014 0.000 1.147 150 P CA 1.031 64.119 63.100 -0.019 0.000 0.790 150 P CB 0.577 32.266 31.700 -0.017 0.000 0.780 151 E N -0.680 119.512 120.200 -0.014 0.000 2.246 151 E HA 0.275 4.626 4.350 0.001 0.000 0.266 151 E C 0.806 177.401 176.600 -0.009 0.000 0.880 151 E CA -0.608 55.787 56.400 -0.008 0.000 0.762 151 E CB 0.664 30.361 29.700 -0.006 0.000 1.180 151 E HN -0.199 nan 8.360 nan 0.000 0.416 152 I N 2.216 122.783 120.570 -0.005 0.000 2.264 152 I HA -0.266 3.905 4.170 0.001 0.000 0.248 152 I C 1.863 177.979 176.117 -0.002 0.000 1.111 152 I CA 1.981 63.279 61.300 -0.004 0.000 1.382 152 I CB -0.346 37.653 38.000 -0.001 0.000 1.060 152 I HN 0.740 nan 8.210 nan 0.000 0.418 153 T N -2.273 112.281 114.554 0.001 0.000 3.072 153 T HA 0.022 4.373 4.350 0.001 0.000 0.266 153 T C 0.666 175.371 174.700 0.009 0.000 1.127 153 T CA 0.210 62.313 62.100 0.006 0.000 1.107 153 T CB -0.386 68.487 68.868 0.008 0.000 0.910 153 T HN 0.331 nan 8.240 nan 0.000 0.513 154 E N 1.141 121.342 120.200 0.002 0.000 2.283 154 E HA 0.354 4.705 4.350 0.001 0.000 0.271 154 E C -0.356 176.240 176.600 -0.008 0.000 1.031 154 E CA -0.592 55.808 56.400 0.000 0.000 0.868 154 E CB 1.061 30.757 29.700 -0.008 0.000 1.094 154 E HN 0.507 nan 8.360 nan 0.000 0.401 155 E N 2.422 122.620 120.200 -0.003 0.000 2.349 155 E HA 0.192 4.543 4.350 0.001 0.000 0.262 155 E C -2.013 174.495 176.600 -0.154 0.000 1.088 155 E CA -1.658 54.724 56.400 -0.031 0.000 0.899 155 E CB 0.564 30.313 29.700 0.082 0.000 1.044 155 E HN 0.314 nan 8.360 nan 0.000 0.420 156 P HA 0.010 nan 4.420 nan 0.000 0.282 156 P C -0.797 176.199 177.300 -0.508 0.000 1.287 156 P CA -0.504 62.389 63.100 -0.346 0.000 0.792 156 P CB 0.538 32.078 31.700 -0.266 0.000 1.163 157 N N 0.065 118.603 118.700 -0.270 0.000 2.439 157 N HA 0.045 4.786 4.740 0.001 0.000 0.243 157 N C 0.619 176.029 175.510 -0.165 0.000 1.088 157 N CA -0.008 52.947 53.050 -0.158 0.000 0.940 157 N CB -0.195 38.279 38.487 -0.021 0.000 1.180 157 N HN 0.227 nan 8.380 nan 0.000 0.505 158 Y N 1.985 122.243 120.300 -0.069 0.000 2.133 158 Y HA -0.108 4.443 4.550 0.001 0.000 0.287 158 Y C 1.914 177.784 175.900 -0.050 0.000 1.134 158 Y CA 1.004 59.006 58.100 -0.163 0.000 1.133 158 Y CB -0.018 38.231 38.460 -0.351 0.000 0.987 158 Y HN 0.464 nan 8.280 nan 0.000 0.502 159 D N 0.300 120.774 120.400 0.124 0.000 2.133 159 D HA -0.239 4.402 4.640 0.001 0.000 0.195 159 D C 1.946 178.271 176.300 0.041 0.000 0.997 159 D CA 1.634 55.674 54.000 0.067 0.000 0.840 159 D CB -0.398 40.431 40.800 0.048 0.000 0.947 159 D HN 0.512 nan 8.370 nan 0.000 0.452 160 E N 0.603 120.828 120.200 0.042 0.000 2.085 160 E HA -0.166 4.185 4.350 0.001 0.000 0.194 160 E C 2.165 178.701 176.600 -0.107 0.000 0.994 160 E CA 0.949 57.359 56.400 0.016 0.000 0.801 160 E CB 0.181 29.939 29.700 0.096 0.000 0.743 160 E HN 0.032 nan 8.360 nan 0.000 0.453 161 V N 0.349 120.227 119.914 -0.059 0.000 2.270 161 V HA -0.252 3.868 4.120 0.001 0.000 0.245 161 V C 2.464 178.500 176.094 -0.097 0.000 1.043 161 V CA 1.558 63.761 62.300 -0.161 0.000 1.014 161 V CB -0.494 31.426 31.823 0.161 0.000 0.645 161 V HN 0.208 nan 8.190 nan 0.000 0.447 162 V N 1.085 121.023 119.914 0.040 0.000 2.282 162 V HA -0.315 3.806 4.120 0.001 0.000 0.249 162 V C 2.359 178.442 176.094 -0.018 0.000 1.057 162 V CA 2.414 64.736 62.300 0.038 0.000 1.032 162 V CB -0.989 30.870 31.823 0.061 0.000 0.645 162 V HN 0.601 nan 8.190 nan 0.000 0.447 163 N N 0.180 118.860 118.700 -0.034 0.000 2.120 163 N HA -0.192 4.549 4.740 0.001 0.000 0.188 163 N C 1.849 177.318 175.510 -0.068 0.000 1.024 163 N CA 1.528 54.555 53.050 -0.038 0.000 0.852 163 N CB -0.362 38.109 38.487 -0.026 0.000 1.003 163 N HN 0.417 nan 8.380 nan 0.000 0.424 164 K N 1.465 121.778 120.400 -0.144 0.000 2.026 164 K HA 0.008 4.329 4.320 0.001 0.000 0.208 164 K C 1.890 178.423 176.600 -0.113 0.000 1.048 164 K CA 0.708 56.891 56.287 -0.174 0.000 0.929 164 K CB -0.520 31.727 32.500 -0.422 0.000 0.713 164 K HN -0.089 nan 8.250 nan 0.000 0.439 165 V N 1.487 121.336 119.914 -0.109 0.000 2.282 165 V HA -0.314 3.807 4.120 0.001 0.000 0.249 165 V C 2.160 178.238 176.094 -0.027 0.000 1.057 165 V CA 2.232 64.500 62.300 -0.053 0.000 1.032 165 V CB -0.474 31.332 31.823 -0.030 0.000 0.645 165 V HN 0.366 nan 8.190 nan 0.000 0.447 166 K N -0.241 120.145 120.400 -0.023 0.000 2.063 166 K HA -0.245 4.076 4.320 0.001 0.000 0.208 166 K C 2.267 178.862 176.600 -0.010 0.000 1.048 166 K CA 1.741 58.022 56.287 -0.010 0.000 0.928 166 K CB -0.260 32.236 32.500 -0.007 0.000 0.713 166 K HN 0.555 nan 8.250 nan 0.000 0.442 167 E N 1.229 121.419 120.200 -0.016 0.000 2.085 167 E HA -0.187 4.164 4.350 0.001 0.000 0.194 167 E C 1.821 178.419 176.600 -0.004 0.000 0.994 167 E CA 0.953 57.347 56.400 -0.009 0.000 0.801 167 E CB 0.035 29.728 29.700 -0.012 0.000 0.743 167 E HN 0.276 nan 8.360 nan 0.000 0.453 168 L N 0.389 121.608 121.223 -0.007 0.000 2.478 168 L HA 0.026 4.367 4.340 0.001 0.000 0.223 168 L C 1.389 178.261 176.870 0.003 0.000 1.140 168 L CA 0.646 55.487 54.840 0.002 0.000 0.842 168 L CB -0.962 41.099 42.059 0.003 0.000 0.953 168 L HN 0.337 nan 8.230 nan 0.000 0.452 169 I N 0.000 120.570 120.570 0.001 0.000 2.984 169 I HA 0.000 4.171 4.170 0.001 0.000 0.288 169 I CA 0.000 61.302 61.300 0.003 0.000 1.566 169 I CB 0.000 38.003 38.000 0.004 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494