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 1yeq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPYTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 H N 4.377 123.431 119.070 -0.026 0.000 2.969 2 H HA 0.389 4.943 4.556 -0.002 0.000 0.269 2 H C -1.373 173.935 175.328 -0.035 0.000 1.223 2 H CA -0.316 55.716 56.048 -0.027 0.000 1.400 2 H CB 0.683 30.434 29.762 -0.020 0.000 1.500 2 H HN 0.417 nan 8.280 nan 0.000 0.486 3 L N 4.855 125.979 121.223 -0.165 0.000 2.319 3 L HA 0.105 4.444 4.340 -0.002 0.000 0.281 3 L C 0.609 177.334 176.870 -0.241 0.000 1.005 3 L CA -0.478 54.256 54.840 -0.177 0.000 0.828 3 L CB 1.591 43.575 42.059 -0.125 0.000 1.227 3 L HN 0.604 nan 8.230 nan 0.000 0.415 4 T N 1.404 115.817 114.554 -0.234 0.000 2.898 4 T HA 0.264 4.613 4.350 -0.002 0.000 0.301 4 T C -1.747 172.873 174.700 -0.134 0.000 1.049 4 T CA -1.279 60.702 62.100 -0.198 0.000 1.095 4 T CB 0.893 69.669 68.868 -0.152 0.000 0.976 4 T HN 0.407 nan 8.240 nan 0.000 0.539 5 P HA -0.139 nan 4.420 nan 0.000 0.217 5 P C 1.635 178.891 177.300 -0.073 0.000 1.151 5 P CA 1.011 64.062 63.100 -0.082 0.000 0.849 5 P CB 0.099 31.760 31.700 -0.065 0.000 0.787 6 E N -0.330 119.828 120.200 -0.070 0.000 2.072 6 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 6 E C 1.959 178.519 176.600 -0.067 0.000 0.985 6 E CA 1.147 57.512 56.400 -0.059 0.000 0.801 6 E CB -0.269 29.401 29.700 -0.050 0.000 0.750 6 E HN 0.437 nan 8.360 nan 0.000 0.452 7 E N 0.687 120.837 120.200 -0.083 0.000 2.028 7 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 7 E C 2.127 178.657 176.600 -0.116 0.000 0.988 7 E CA 1.233 57.575 56.400 -0.097 0.000 0.799 7 E CB -0.094 29.544 29.700 -0.104 0.000 0.755 7 E HN 0.060 nan 8.360 nan 0.000 0.447 8 K N 0.935 121.265 120.400 -0.117 0.000 2.034 8 K HA -0.235 4.084 4.320 -0.002 0.000 0.214 8 K C 2.329 178.870 176.600 -0.097 0.000 1.051 8 K CA 2.011 58.225 56.287 -0.121 0.000 0.931 8 K CB -0.384 32.051 32.500 -0.108 0.000 0.715 8 K HN -0.015 nan 8.250 nan 0.000 0.446 9 S N -0.339 115.318 115.700 -0.071 0.000 2.370 9 S HA -0.172 4.297 4.470 -0.002 0.000 0.226 9 S C 1.996 176.575 174.600 -0.034 0.000 1.033 9 S CA 1.390 59.562 58.200 -0.045 0.000 1.011 9 S CB -0.601 62.577 63.200 -0.037 0.000 0.852 9 S HN 0.531 nan 8.310 nan 0.000 0.457 10 A N 0.861 123.653 122.820 -0.047 0.000 1.883 10 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 10 A C 2.364 179.938 177.584 -0.017 0.000 1.186 10 A CA 2.030 54.049 52.037 -0.029 0.000 0.624 10 A CB -1.241 17.733 19.000 -0.043 0.000 0.822 10 A HN 0.457 nan 8.150 nan 0.000 0.444 11 V N -0.856 118.987 119.914 -0.118 0.000 2.223 11 V HA -0.253 3.865 4.120 -0.002 0.000 0.244 11 V C 2.730 178.831 176.094 0.012 0.000 1.045 11 V CA 2.597 64.752 62.300 -0.242 0.000 1.000 11 V CB -1.324 30.226 31.823 -0.456 0.000 0.635 11 V HN 0.609 nan 8.190 nan 0.000 0.445 12 T N -0.139 114.409 114.554 -0.010 0.000 2.624 12 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 12 T C 1.973 176.753 174.700 0.133 0.000 1.041 12 T CA 2.023 64.165 62.100 0.071 0.000 1.159 12 T CB -0.558 68.314 68.868 0.008 0.000 0.863 12 T HN 0.600 nan 8.240 nan 0.000 0.434 13 A N 1.206 124.070 122.820 0.073 0.000 1.863 13 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 13 A C 2.257 179.892 177.584 0.085 0.000 1.233 13 A CA 2.281 54.355 52.037 0.062 0.000 0.655 13 A CB -1.286 17.731 19.000 0.029 0.000 0.839 13 A HN 0.494 nan 8.150 nan 0.000 0.454 14 L N -1.421 119.864 121.223 0.104 0.000 2.079 14 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 14 L C 2.352 179.286 176.870 0.105 0.000 1.081 14 L CA 2.048 56.913 54.840 0.042 0.000 0.752 14 L CB -0.379 41.745 42.059 0.110 0.000 0.896 14 L HN 0.703 nan 8.230 nan 0.000 0.433 15 W N 0.240 121.613 121.300 0.121 0.000 2.421 15 W HA -0.124 4.534 4.660 -0.002 0.000 0.270 15 W C 1.814 178.393 176.519 0.100 0.000 1.233 15 W CA 1.112 58.550 57.345 0.156 0.000 1.226 15 W CB -0.237 29.349 29.460 0.211 0.000 1.121 15 W HN 0.408 nan 8.180 nan 0.000 0.579 16 G N 0.309 109.191 108.800 0.137 0.000 2.598 16 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 16 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 16 G C 1.442 176.334 174.900 -0.013 0.000 1.131 16 G CA 0.332 45.466 45.100 0.057 0.000 0.785 16 G HN 0.207 nan 8.290 nan 0.000 0.539 17 K N -0.260 120.120 120.400 -0.033 0.000 2.374 17 K HA 0.248 4.567 4.320 -0.002 0.000 0.196 17 K C 0.229 176.846 176.600 0.028 0.000 1.023 17 K CA -0.323 55.974 56.287 0.015 0.000 1.103 17 K CB 0.876 33.406 32.500 0.049 0.000 0.848 17 K HN 0.107 nan 8.250 nan 0.000 0.528 18 V N 2.244 122.070 119.914 -0.147 0.000 2.732 18 V HA 0.027 4.146 4.120 -0.002 0.000 0.297 18 V C 0.147 176.078 176.094 -0.272 0.000 1.060 18 V CA -0.634 61.495 62.300 -0.284 0.000 1.038 18 V CB 1.239 32.578 31.823 -0.807 0.000 1.003 18 V HN 0.210 nan 8.190 nan 0.000 0.481 19 N N 3.234 121.783 118.700 -0.252 0.000 2.817 19 N HA 0.120 4.859 4.740 -0.002 0.000 0.234 19 N C 0.770 176.170 175.510 -0.183 0.000 1.066 19 N CA 0.028 52.977 53.050 -0.168 0.000 0.926 19 N CB 1.192 39.612 38.487 -0.111 0.000 1.176 19 N HN 0.523 nan 8.380 nan 0.000 0.506 20 V N 1.345 121.168 119.914 -0.152 0.000 2.250 20 V HA -0.264 3.854 4.120 -0.002 0.000 0.250 20 V C 1.430 177.494 176.094 -0.049 0.000 1.060 20 V CA 2.039 64.290 62.300 -0.082 0.000 1.030 20 V CB -0.681 31.165 31.823 0.037 0.000 0.643 20 V HN 0.363 nan 8.190 nan 0.000 0.445 21 D N 0.291 120.673 120.400 -0.031 0.000 2.172 21 D HA -0.215 4.424 4.640 -0.002 0.000 0.196 21 D C 2.194 178.475 176.300 -0.032 0.000 0.999 21 D CA 2.109 56.098 54.000 -0.018 0.000 0.856 21 D CB -0.113 40.679 40.800 -0.012 0.000 0.934 21 D HN 0.921 nan 8.370 nan 0.000 0.453 22 E N -0.418 119.749 120.200 -0.056 0.000 2.162 22 E HA -0.040 4.308 4.350 -0.002 0.000 0.193 22 E C 1.893 178.441 176.600 -0.088 0.000 0.953 22 E CA 0.248 56.617 56.400 -0.052 0.000 0.849 22 E CB 0.069 29.750 29.700 -0.033 0.000 0.810 22 E HN 0.002 nan 8.360 nan 0.000 0.470 23 V N 1.372 121.176 119.914 -0.184 0.000 2.469 23 V HA -0.182 3.937 4.120 -0.002 0.000 0.251 23 V C 2.368 178.376 176.094 -0.142 0.000 1.064 23 V CA 2.015 64.150 62.300 -0.275 0.000 1.066 23 V CB -0.721 30.851 31.823 -0.418 0.000 0.667 23 V HN 0.547 nan 8.190 nan 0.000 0.461 24 G N -0.187 108.564 108.800 -0.082 0.000 2.394 24 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.214 24 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.214 24 G C 1.657 176.545 174.900 -0.020 0.000 1.176 24 G CA 0.781 45.861 45.100 -0.035 0.000 0.786 24 G HN 0.557 nan 8.290 nan 0.000 0.533 25 G N 0.518 109.308 108.800 -0.016 0.000 2.476 25 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.218 25 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.218 25 G C 1.608 176.505 174.900 -0.006 0.000 1.164 25 G CA 1.151 46.249 45.100 -0.003 0.000 0.768 25 G HN 0.452 nan 8.290 nan 0.000 0.560 26 E N 0.368 120.561 120.200 -0.012 0.000 2.110 26 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 26 E C 2.961 179.552 176.600 -0.014 0.000 0.988 26 E CA 0.819 57.216 56.400 -0.005 0.000 0.804 26 E CB -0.149 29.565 29.700 0.022 0.000 0.745 26 E HN 0.398 nan 8.360 nan 0.000 0.458 27 A N 1.121 123.926 122.820 -0.024 0.000 1.873 27 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 27 A C 2.155 179.743 177.584 0.006 0.000 1.186 27 A CA 1.037 53.062 52.037 -0.020 0.000 0.616 27 A CB -0.547 18.426 19.000 -0.045 0.000 0.823 27 A HN 0.244 nan 8.150 nan 0.000 0.442 28 L N 0.030 121.261 121.223 0.014 0.000 2.027 28 L HA 0.039 4.378 4.340 -0.002 0.000 0.206 28 L C 2.421 179.292 176.870 0.002 0.000 1.074 28 L CA 2.371 57.229 54.840 0.030 0.000 0.745 28 L CB -1.073 41.020 42.059 0.056 0.000 0.898 28 L HN 0.298 nan 8.230 nan 0.000 0.433 29 G N -0.669 108.128 108.800 -0.005 0.000 2.446 29 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G C 1.759 176.649 174.900 -0.017 0.000 1.168 29 G CA 0.898 45.989 45.100 -0.015 0.000 0.771 29 G HN 0.396 nan 8.290 nan 0.000 0.551 30 R N -0.462 120.029 120.500 -0.014 0.000 2.120 30 R HA 0.014 4.352 4.340 -0.002 0.000 0.234 30 R C 2.524 178.830 176.300 0.011 0.000 1.123 30 R CA 1.028 57.115 56.100 -0.022 0.000 0.975 30 R CB -0.434 29.849 30.300 -0.028 0.000 0.866 30 R HN 0.416 nan 8.270 nan 0.000 0.446 31 L N 0.816 122.069 121.223 0.050 0.000 2.191 31 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 31 L C 1.661 178.584 176.870 0.088 0.000 1.103 31 L CA 1.614 56.526 54.840 0.119 0.000 0.769 31 L CB -0.006 42.127 42.059 0.123 0.000 0.908 31 L HN 0.124 nan 8.230 nan 0.000 0.438 32 L N -2.058 119.180 121.223 0.024 0.000 2.446 32 L HA 0.014 4.353 4.340 -0.002 0.000 0.219 32 L C 1.988 178.837 176.870 -0.035 0.000 1.116 32 L CA -0.059 54.782 54.840 0.003 0.000 0.844 32 L CB -0.051 41.993 42.059 -0.024 0.000 0.970 32 L HN 0.084 nan 8.230 nan 0.000 0.457 33 V N -1.485 118.396 119.914 -0.055 0.000 2.575 33 V HA -0.075 4.043 4.120 -0.002 0.000 0.242 33 V C 2.191 178.187 176.094 -0.162 0.000 1.045 33 V CA 0.791 63.038 62.300 -0.088 0.000 1.065 33 V CB 0.472 32.247 31.823 -0.080 0.000 0.717 33 V HN 0.120 nan 8.190 nan 0.000 0.467 34 V N -1.232 118.548 119.914 -0.224 0.000 2.488 34 V HA -0.079 4.040 4.120 -0.002 0.000 0.246 34 V C 0.765 176.393 176.094 -0.777 0.000 1.046 34 V CA 1.325 63.333 62.300 -0.487 0.000 1.053 34 V CB -0.490 30.986 31.823 -0.578 0.000 0.679 34 V HN 0.625 nan 8.190 nan 0.000 0.458 35 Y N -0.837 119.313 120.300 -0.249 0.000 2.747 35 Y HA 0.391 4.940 4.550 -0.003 0.000 0.362 35 Y C -1.830 173.689 175.900 -0.636 0.000 1.026 35 Y CA -2.562 55.188 58.100 -0.584 0.000 1.135 35 Y CB 0.392 38.471 38.460 -0.635 0.000 1.175 35 Y HN 0.168 nan 8.280 nan 0.000 0.643 36 P HA -0.282 nan 4.420 nan 0.000 0.217 36 P C 1.215 178.467 177.300 -0.080 0.000 1.148 36 P CA 1.886 64.903 63.100 -0.140 0.000 0.834 36 P CB -0.126 31.532 31.700 -0.069 0.000 0.783 37 Y N -0.773 119.576 120.300 0.083 0.000 2.256 37 Y HA -0.149 4.399 4.550 -0.003 0.000 0.288 37 Y C 1.713 177.631 175.900 0.030 0.000 1.155 37 Y CA 1.295 59.418 58.100 0.038 0.000 1.203 37 Y CB -2.793 35.688 38.460 0.035 0.000 0.980 37 Y HN -0.033 nan 8.280 nan 0.000 0.530 38 T N -2.029 112.614 114.554 0.148 0.000 3.584 38 T HA 0.018 4.366 4.350 -0.002 0.000 0.252 38 T C 0.940 175.811 174.700 0.285 0.000 1.103 38 T CA 0.384 62.650 62.100 0.278 0.000 0.977 38 T CB -0.420 68.635 68.868 0.312 0.000 1.044 38 T HN 0.620 nan 8.240 nan 0.000 0.589 39 Q N 0.416 120.302 119.800 0.143 0.000 2.352 39 Q HA 0.128 4.467 4.340 -0.002 0.000 0.212 39 Q C 2.388 178.407 176.000 0.031 0.000 0.888 39 Q CA -0.133 55.775 55.803 0.175 0.000 0.934 39 Q CB 0.172 28.964 28.738 0.091 0.000 1.093 39 Q HN 0.731 nan 8.270 nan 0.000 0.523 40 R N -0.194 120.199 120.500 -0.178 0.000 2.211 40 R HA -0.131 4.207 4.340 -0.002 0.000 0.240 40 R C 0.725 176.733 176.300 -0.488 0.000 1.144 40 R CA 1.436 57.305 56.100 -0.385 0.000 0.992 40 R CB -0.361 29.589 30.300 -0.582 0.000 0.869 40 R HN 0.128 nan 8.270 nan 0.000 0.462 41 F N -0.600 119.230 119.950 -0.200 0.000 2.746 41 F HA 0.273 4.801 4.527 0.001 0.000 0.297 41 F C 0.563 175.891 175.800 -0.786 0.000 1.113 41 F CA -0.215 57.480 58.000 -0.508 0.000 1.367 41 F CB 0.326 38.896 39.000 -0.716 0.000 1.111 41 F HN -0.122 nan 8.300 nan 0.000 0.590 42 F N -0.128 119.745 119.950 -0.127 0.000 2.764 42 F HA 0.183 4.708 4.527 -0.003 0.000 0.310 42 F C 1.668 177.338 175.800 -0.217 0.000 1.124 42 F CA -0.723 57.037 58.000 -0.399 0.000 1.252 42 F CB -0.692 37.882 39.000 -0.709 0.000 1.010 42 F HN 0.013 nan 8.300 nan 0.000 0.518 43 E N 0.036 120.245 120.200 0.014 0.000 2.339 43 E HA -0.230 4.119 4.350 -0.002 0.000 0.201 43 E C 1.417 178.075 176.600 0.097 0.000 1.015 43 E CA 1.500 57.929 56.400 0.049 0.000 0.841 43 E CB -0.391 29.317 29.700 0.014 0.000 0.754 43 E HN 0.372 nan 8.360 nan 0.000 0.508 44 S N -0.712 115.060 115.700 0.121 0.000 2.622 44 S HA 0.141 4.610 4.470 -0.002 0.000 0.236 44 S C 0.520 175.370 174.600 0.417 0.000 0.956 44 S CA -0.668 57.651 58.200 0.200 0.000 0.971 44 S CB -0.140 63.156 63.200 0.160 0.000 0.782 44 S HN 0.146 nan 8.310 nan 0.000 0.468 45 F N 2.479 122.486 119.950 0.095 0.000 2.693 45 F HA 0.469 4.995 4.527 -0.002 0.000 0.303 45 F C 1.748 177.572 175.800 0.039 0.000 1.097 45 F CA -0.573 57.467 58.000 0.066 0.000 1.330 45 F CB -0.109 38.927 39.000 0.059 0.000 1.067 45 F HN 0.504 nan 8.300 nan 0.000 0.565 46 G N 0.521 109.446 108.800 0.209 0.000 2.488 46 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.237 46 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.237 46 G C -0.698 174.263 174.900 0.102 0.000 1.209 46 G CA -0.299 44.870 45.100 0.115 0.000 0.929 46 G HN 0.208 nan 8.290 nan 0.000 0.578 47 D N 0.937 121.378 120.400 0.068 0.000 2.343 47 D HA 0.525 5.164 4.640 -0.002 0.000 0.255 47 D C 1.027 177.361 176.300 0.057 0.000 1.187 47 D CA 0.038 54.069 54.000 0.053 0.000 0.875 47 D CB 0.288 41.107 40.800 0.032 0.000 1.136 47 D HN 0.532 nan 8.370 nan 0.000 0.469 48 L N 2.900 124.156 121.223 0.055 0.000 3.347 48 L HA 0.158 4.497 4.340 -0.002 0.000 0.306 48 L C 1.444 178.330 176.870 0.026 0.000 1.301 48 L CA -0.266 54.602 54.840 0.046 0.000 0.985 48 L CB 0.313 42.410 42.059 0.064 0.000 1.400 48 L HN 0.316 nan 8.230 nan 0.000 0.601 49 S N -1.855 113.857 115.700 0.019 0.000 2.446 49 S HA 0.020 4.489 4.470 -0.002 0.000 0.225 49 S C 1.044 175.644 174.600 0.000 0.000 1.016 49 S CA 0.636 58.842 58.200 0.010 0.000 0.943 49 S CB -0.174 63.032 63.200 0.010 0.000 0.786 49 S HN 0.518 nan 8.310 nan 0.000 0.508 50 T N -1.859 112.694 114.554 -0.002 0.000 2.901 50 T HA 0.568 4.917 4.350 -0.002 0.000 0.293 50 T C -2.658 172.034 174.700 -0.014 0.000 1.084 50 T CA -1.868 60.226 62.100 -0.010 0.000 1.008 50 T CB 1.555 70.418 68.868 -0.009 0.000 1.170 50 T HN -0.234 nan 8.240 nan 0.000 0.509 51 P HA -0.122 nan 4.420 nan 0.000 0.214 51 P C 1.102 178.389 177.300 -0.021 0.000 1.169 51 P CA 1.370 64.453 63.100 -0.028 0.000 0.908 51 P CB -0.011 31.669 31.700 -0.034 0.000 0.791 52 D N -0.738 119.651 120.400 -0.018 0.000 2.104 52 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 52 D C 2.011 178.305 176.300 -0.010 0.000 0.994 52 D CA 1.713 55.704 54.000 -0.015 0.000 0.830 52 D CB -0.864 39.928 40.800 -0.014 0.000 0.959 52 D HN 0.073 nan 8.370 nan 0.000 0.452 53 A N 0.921 123.737 122.820 -0.006 0.000 1.927 53 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 53 A C 2.568 180.155 177.584 0.005 0.000 1.185 53 A CA 1.614 53.651 52.037 0.001 0.000 0.639 53 A CB -0.831 18.173 19.000 0.007 0.000 0.820 53 A HN 0.168 nan 8.150 nan 0.000 0.451 54 V N -0.139 119.777 119.914 0.002 0.000 2.231 54 V HA -0.227 3.892 4.120 -0.002 0.000 0.240 54 V C 2.548 178.641 176.094 -0.003 0.000 1.039 54 V CA 1.906 64.209 62.300 0.006 0.000 0.998 54 V CB -0.557 31.264 31.823 -0.004 0.000 0.639 54 V HN 0.542 nan 8.190 nan 0.000 0.451 55 M N 0.432 120.025 119.600 -0.011 0.000 2.419 55 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 55 M C 1.864 178.157 176.300 -0.013 0.000 1.073 55 M CA 1.900 57.192 55.300 -0.013 0.000 1.056 55 M CB -1.655 30.934 32.600 -0.018 0.000 1.394 55 M HN 0.498 nan 8.290 nan 0.000 0.444 56 G N -0.710 108.082 108.800 -0.013 0.000 2.784 56 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.208 56 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.208 56 G C 0.629 175.517 174.900 -0.021 0.000 1.120 56 G CA -0.322 44.769 45.100 -0.016 0.000 0.774 56 G HN 0.406 nan 8.290 nan 0.000 0.528 57 N N 1.681 120.370 118.700 -0.019 0.000 2.414 57 N HA 0.061 4.800 4.740 -0.002 0.000 0.268 57 N C -1.627 173.844 175.510 -0.064 0.000 1.286 57 N CA -0.973 52.058 53.050 -0.032 0.000 0.896 57 N CB 1.916 40.397 38.487 -0.010 0.000 1.093 57 N HN -0.038 nan 8.380 nan 0.000 0.480 58 P HA 0.006 nan 4.420 nan 0.000 0.229 58 P C 0.667 177.878 177.300 -0.149 0.000 1.160 58 P CA 1.005 64.053 63.100 -0.086 0.000 0.777 58 P CB 0.371 32.031 31.700 -0.067 0.000 0.814 59 K N -0.620 119.623 120.400 -0.263 0.000 2.167 59 K HA 0.005 4.324 4.320 -0.002 0.000 0.203 59 K C 1.841 178.092 176.600 -0.580 0.000 1.052 59 K CA 0.743 56.715 56.287 -0.524 0.000 0.956 59 K CB -0.493 31.510 32.500 -0.829 0.000 0.735 59 K HN -0.014 nan 8.250 nan 0.000 0.451 60 V N 2.049 121.771 119.914 -0.320 0.000 2.295 60 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 60 V C 2.022 178.125 176.094 0.015 0.000 1.049 60 V CA 1.752 64.035 62.300 -0.029 0.000 1.024 60 V CB -0.343 31.500 31.823 0.032 0.000 0.648 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 K N 0.259 120.642 120.400 -0.028 0.000 2.057 61 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 61 K C 2.337 178.939 176.600 0.004 0.000 1.049 61 K CA 1.485 57.767 56.287 -0.009 0.000 0.931 61 K CB -0.484 32.002 32.500 -0.022 0.000 0.714 61 K HN 0.463 nan 8.250 nan 0.000 0.440 62 A N 1.160 123.969 122.820 -0.018 0.000 1.883 62 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 62 A C 1.982 179.611 177.584 0.075 0.000 1.186 62 A CA 1.994 54.036 52.037 0.008 0.000 0.624 62 A CB -0.890 18.095 19.000 -0.026 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.444 63 H N -0.348 118.731 119.070 0.014 0.000 2.421 63 H HA -0.030 4.526 4.556 -0.001 0.000 0.298 63 H C 2.179 177.576 175.328 0.115 0.000 1.087 63 H CA 1.562 57.690 56.048 0.133 0.000 1.330 63 H CB -0.576 29.371 29.762 0.309 0.000 1.388 63 H HN 0.378 nan 8.280 nan 0.000 0.526 64 G N 0.361 109.209 108.800 0.080 0.000 2.459 64 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 64 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 64 G C 1.709 176.605 174.900 -0.006 0.000 1.183 64 G CA 1.001 46.113 45.100 0.020 0.000 0.776 64 G HN 0.376 nan 8.290 nan 0.000 0.552 65 K N 0.225 120.629 120.400 0.006 0.000 2.015 65 K HA -0.136 4.183 4.320 -0.002 0.000 0.216 65 K C 2.512 179.124 176.600 0.020 0.000 1.052 65 K CA 1.676 57.974 56.287 0.018 0.000 0.937 65 K CB -0.220 32.293 32.500 0.021 0.000 0.719 65 K HN 0.194 nan 8.250 nan 0.000 0.446 66 K N 0.421 120.813 120.400 -0.014 0.000 2.015 66 K HA -0.244 4.075 4.320 -0.002 0.000 0.220 66 K C 2.019 178.616 176.600 -0.005 0.000 1.055 66 K CA 2.269 58.543 56.287 -0.022 0.000 0.951 66 K CB -0.375 32.068 32.500 -0.095 0.000 0.725 66 K HN -0.027 nan 8.250 nan 0.000 0.449 67 V N 1.768 121.631 119.914 -0.084 0.000 2.287 67 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 67 V C 2.353 178.522 176.094 0.126 0.000 1.053 67 V CA 1.644 63.951 62.300 0.011 0.000 1.027 67 V CB -0.441 31.369 31.823 -0.022 0.000 0.646 67 V HN 0.411 nan 8.190 nan 0.000 0.447 68 L N 0.340 121.629 121.223 0.111 0.000 2.079 68 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 68 L C 2.506 179.557 176.870 0.300 0.000 1.081 68 L CA 2.208 57.173 54.840 0.208 0.000 0.752 68 L CB -1.400 40.748 42.059 0.148 0.000 0.896 68 L HN 0.513 nan 8.230 nan 0.000 0.433 69 G N -0.712 108.210 108.800 0.204 0.000 2.433 69 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 69 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 69 G C 1.675 176.705 174.900 0.217 0.000 1.186 69 G CA 0.803 46.021 45.100 0.197 0.000 0.779 69 G HN 0.509 nan 8.290 nan 0.000 0.543 70 A N -0.216 122.734 122.820 0.218 0.000 2.067 70 A HA 0.144 4.462 4.320 -0.002 0.000 0.219 70 A C 2.122 179.908 177.584 0.337 0.000 1.158 70 A CA 1.248 53.436 52.037 0.253 0.000 0.661 70 A CB -0.448 18.726 19.000 0.289 0.000 0.801 70 A HN 0.369 nan 8.150 nan 0.000 0.452 71 F N 1.198 121.260 119.950 0.187 0.000 2.206 71 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 71 F C 2.496 178.308 175.800 0.021 0.000 1.090 71 F CA 1.823 59.905 58.000 0.136 0.000 1.323 71 F CB 0.017 39.058 39.000 0.069 0.000 1.028 71 F HN 0.223 nan 8.300 nan 0.000 0.492 72 S N -0.294 115.561 115.700 0.257 0.000 2.423 72 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 72 S C 1.304 175.920 174.600 0.026 0.000 1.014 72 S CA 1.380 59.664 58.200 0.140 0.000 0.965 72 S CB -0.420 63.020 63.200 0.401 0.000 0.785 72 S HN 0.408 nan 8.310 nan 0.000 0.495 73 D N 1.425 121.850 120.400 0.041 0.000 2.224 73 D HA 0.064 4.702 4.640 -0.002 0.000 0.205 73 D C 2.109 178.369 176.300 -0.068 0.000 0.965 73 D CA 0.975 54.979 54.000 0.006 0.000 0.852 73 D CB -0.520 40.276 40.800 -0.006 0.000 0.947 73 D HN 0.450 nan 8.370 nan 0.000 0.494 74 G N 0.129 108.812 108.800 -0.195 0.000 2.448 74 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.218 74 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.218 74 G C 1.441 176.198 174.900 -0.238 0.000 1.135 74 G CA 0.073 44.998 45.100 -0.291 0.000 0.784 74 G HN 0.246 nan 8.290 nan 0.000 0.543 75 L N 0.430 121.485 121.223 -0.281 0.000 2.395 75 L HA 0.121 4.460 4.340 -0.002 0.000 0.218 75 L C 2.768 179.517 176.870 -0.202 0.000 1.130 75 L CA 0.607 55.278 54.840 -0.281 0.000 0.826 75 L CB -0.024 41.800 42.059 -0.392 0.000 0.941 75 L HN 0.310 nan 8.230 nan 0.000 0.451 76 A N -1.770 120.938 122.820 -0.188 0.000 2.345 76 A HA 0.051 4.370 4.320 -0.002 0.000 0.225 76 A C 0.479 177.707 177.584 -0.593 0.000 1.243 76 A CA 0.168 52.023 52.037 -0.304 0.000 0.875 76 A CB -0.475 18.366 19.000 -0.266 0.000 0.929 76 A HN 0.501 nan 8.150 nan 0.000 0.502 77 H N -1.574 117.402 119.070 -0.157 0.000 3.038 77 H HA 0.274 4.829 4.556 -0.002 0.000 0.238 77 H C 0.865 176.098 175.328 -0.158 0.000 1.246 77 H CA -0.413 55.542 56.048 -0.155 0.000 0.966 77 H CB 0.041 29.691 29.762 -0.187 0.000 2.394 77 H HN 0.225 nan 8.280 nan 0.000 0.633 78 L N 0.280 121.448 121.223 -0.091 0.000 2.468 78 L HA -0.210 4.129 4.340 -0.002 0.000 0.225 78 L C 0.772 177.602 176.870 -0.067 0.000 1.139 78 L CA 1.373 56.153 54.840 -0.100 0.000 0.792 78 L CB 0.075 42.062 42.059 -0.121 0.000 0.916 78 L HN 0.451 nan 8.230 nan 0.000 0.446 79 D N -0.876 119.496 120.400 -0.046 0.000 2.368 79 D HA 0.055 4.694 4.640 -0.002 0.000 0.218 79 D C 0.140 176.421 176.300 -0.032 0.000 1.112 79 D CA 0.297 54.275 54.000 -0.036 0.000 0.834 79 D CB 0.243 41.023 40.800 -0.033 0.000 0.953 79 D HN 0.178 nan 8.370 nan 0.000 0.505 80 N N 0.377 119.052 118.700 -0.041 0.000 2.728 80 N HA 0.057 4.796 4.740 -0.002 0.000 0.221 80 N C 0.669 176.110 175.510 -0.114 0.000 1.412 80 N CA -0.009 52.999 53.050 -0.071 0.000 1.003 80 N CB -0.152 38.295 38.487 -0.066 0.000 1.525 80 N HN -0.136 nan 8.380 nan 0.000 0.552 81 L N 0.452 121.620 121.223 -0.092 0.000 2.027 81 L HA -0.050 4.289 4.340 -0.002 0.000 0.206 81 L C 1.931 178.762 176.870 -0.065 0.000 1.074 81 L CA 1.071 55.862 54.840 -0.081 0.000 0.745 81 L CB -0.165 41.901 42.059 0.011 0.000 0.898 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 K N -0.026 120.318 120.400 -0.092 0.000 2.152 82 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 82 K C 2.043 178.555 176.600 -0.146 0.000 1.048 82 K CA 1.331 57.515 56.287 -0.171 0.000 0.933 82 K CB -0.409 31.855 32.500 -0.394 0.000 0.721 82 K HN 0.430 nan 8.250 nan 0.000 0.447 83 G N 0.354 109.063 108.800 -0.152 0.000 2.411 83 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.213 83 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.213 83 G C 1.462 176.257 174.900 -0.174 0.000 1.166 83 G CA 0.710 45.730 45.100 -0.134 0.000 0.802 83 G HN 0.156 nan 8.290 nan 0.000 0.533 84 T N 1.129 115.506 114.554 -0.295 0.000 2.720 84 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 84 T C 1.486 175.910 174.700 -0.460 0.000 1.037 84 T CA 0.969 62.775 62.100 -0.490 0.000 1.144 84 T CB -0.276 68.147 68.868 -0.742 0.000 0.864 84 T HN 0.211 nan 8.240 nan 0.000 0.444 85 F N 0.591 120.491 119.950 -0.083 0.000 2.641 85 F HA 0.556 5.082 4.527 -0.001 0.000 0.302 85 F C 1.892 177.700 175.800 0.014 0.000 1.098 85 F CA -1.019 56.952 58.000 -0.047 0.000 1.318 85 F CB -0.734 38.218 39.000 -0.079 0.000 1.035 85 F HN 0.079 nan 8.300 nan 0.000 0.551 86 A N 0.388 123.291 122.820 0.140 0.000 1.892 86 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 86 A C 2.387 180.055 177.584 0.139 0.000 1.188 86 A CA 2.719 54.855 52.037 0.165 0.000 0.631 86 A CB -1.238 17.824 19.000 0.105 0.000 0.822 86 A HN 0.399 nan 8.150 nan 0.000 0.447 87 T N -2.188 112.424 114.554 0.097 0.000 2.857 87 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 87 T C 1.666 176.437 174.700 0.119 0.000 1.048 87 T CA 1.235 63.385 62.100 0.082 0.000 1.139 87 T CB -0.368 68.530 68.868 0.049 0.000 0.874 87 T HN 0.079 nan 8.240 nan 0.000 0.455 88 L N 1.533 122.862 121.223 0.177 0.000 2.131 88 L HA 0.054 4.393 4.340 -0.002 0.000 0.210 88 L C 2.847 179.887 176.870 0.284 0.000 1.092 88 L CA 1.048 56.033 54.840 0.243 0.000 0.759 88 L CB -1.491 40.744 42.059 0.293 0.000 0.903 88 L HN 0.359 nan 8.230 nan 0.000 0.435 89 S N -0.779 115.050 115.700 0.215 0.000 2.338 89 S HA -0.161 4.308 4.470 -0.002 0.000 0.218 89 S C 1.805 176.485 174.600 0.133 0.000 1.032 89 S CA 1.179 59.515 58.200 0.227 0.000 0.999 89 S CB -0.019 63.332 63.200 0.252 0.000 0.905 89 S HN 0.518 nan 8.310 nan 0.000 0.439 90 E N 0.541 120.788 120.200 0.078 0.000 2.114 90 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 90 E C 2.058 178.634 176.600 -0.039 0.000 1.008 90 E CA 1.318 57.718 56.400 0.001 0.000 0.810 90 E CB -0.368 29.341 29.700 0.015 0.000 0.739 90 E HN 0.336 nan 8.360 nan 0.000 0.456 91 L N 0.904 122.133 121.223 0.011 0.000 1.955 91 L HA -0.190 4.149 4.340 -0.002 0.000 0.213 91 L C 2.086 178.886 176.870 -0.116 0.000 1.072 91 L CA 2.095 56.902 54.840 -0.056 0.000 0.755 91 L CB -0.749 41.285 42.059 -0.042 0.000 0.888 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 H N -2.326 116.729 119.070 -0.024 0.000 2.489 92 H HA -0.174 4.381 4.556 -0.002 0.000 0.295 92 H C 2.327 177.587 175.328 -0.113 0.000 1.082 92 H CA 1.633 57.691 56.048 0.017 0.000 1.295 92 H CB -0.400 29.522 29.762 0.266 0.000 1.380 92 H HN 0.551 nan 8.280 nan 0.000 0.548 93 C N -0.080 119.047 119.300 -0.288 0.000 2.568 93 C HA -0.023 4.436 4.460 -0.002 0.000 0.284 93 C C 2.152 176.924 174.990 -0.363 0.000 1.338 93 C CA 0.568 59.149 59.018 -0.728 0.000 1.724 93 C CB -0.247 26.636 27.740 -1.427 0.000 2.131 93 C HN 0.491 nan 8.230 nan 0.000 0.513 94 D N 0.688 120.932 120.400 -0.261 0.000 2.120 94 D HA -0.015 4.623 4.640 -0.002 0.000 0.202 94 D C 2.128 178.229 176.300 -0.332 0.000 0.972 94 D CA 1.190 55.088 54.000 -0.170 0.000 0.837 94 D CB -0.269 40.497 40.800 -0.055 0.000 0.989 94 D HN 0.320 nan 8.370 nan 0.000 0.469 95 K N -0.040 120.146 120.400 -0.356 0.000 2.128 95 K HA 0.237 4.556 4.320 -0.002 0.000 0.202 95 K C 2.032 178.280 176.600 -0.586 0.000 1.050 95 K CA 0.339 56.391 56.287 -0.392 0.000 0.966 95 K CB -0.047 32.324 32.500 -0.216 0.000 0.759 95 K HN 0.094 nan 8.250 nan 0.000 0.454 96 L N -0.344 120.575 121.223 -0.507 0.000 2.463 96 L HA 0.118 4.457 4.340 -0.002 0.000 0.219 96 L C -0.456 176.266 176.870 -0.247 0.000 1.088 96 L CA -0.060 54.560 54.840 -0.366 0.000 0.849 96 L CB -0.231 41.633 42.059 -0.326 0.000 1.012 96 L HN 0.357 nan 8.230 nan 0.000 0.468 97 H N -0.242 118.799 119.070 -0.047 0.000 2.750 97 H HA -0.091 4.464 4.556 -0.002 0.000 0.327 97 H C -0.573 174.780 175.328 0.042 0.000 1.199 97 H CA 0.123 56.179 56.048 0.014 0.000 1.149 97 H CB -2.082 27.709 29.762 0.048 0.000 1.543 97 H HN 0.032 nan 8.280 nan 0.000 0.427 98 V N 0.981 120.937 119.914 0.069 0.000 2.394 98 V HA 0.084 4.203 4.120 -0.002 0.000 0.282 98 V C 1.005 177.089 176.094 -0.017 0.000 1.031 98 V CA -0.808 61.404 62.300 -0.146 0.000 0.881 98 V CB 2.106 33.713 31.823 -0.360 0.000 0.982 98 V HN 0.331 nan 8.190 nan 0.000 0.451 99 D N 7.019 127.398 120.400 -0.033 0.000 2.451 99 D HA 0.074 4.712 4.640 -0.002 0.000 0.254 99 D C -1.479 174.533 176.300 -0.479 0.000 1.204 99 D CA -1.565 52.350 54.000 -0.142 0.000 0.896 99 D CB 1.763 42.537 40.800 -0.043 0.000 1.136 99 D HN 0.240 nan 8.370 nan 0.000 0.499 100 P HA -0.176 nan 4.420 nan 0.000 0.220 100 P C 1.011 177.828 177.300 -0.806 0.000 1.144 100 P CA 0.881 63.301 63.100 -1.134 0.000 0.800 100 P CB 0.292 31.499 31.700 -0.822 0.000 0.772 101 E N 0.490 120.423 120.200 -0.444 0.000 2.171 101 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 101 E C 1.461 177.928 176.600 -0.222 0.000 0.997 101 E CA 1.744 57.994 56.400 -0.250 0.000 0.810 101 E CB -1.193 28.410 29.700 -0.162 0.000 0.738 101 E HN 0.322 nan 8.360 nan 0.000 0.467 102 N N -0.961 117.567 118.700 -0.287 0.000 2.223 102 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 102 N C 1.186 176.678 175.510 -0.030 0.000 1.016 102 N CA 1.068 54.041 53.050 -0.128 0.000 0.863 102 N CB -0.227 38.226 38.487 -0.058 0.000 0.983 102 N HN 0.140 nan 8.380 nan 0.000 0.429 103 F N 1.394 121.310 119.950 -0.057 0.000 2.202 103 F HA -0.102 4.424 4.527 -0.001 0.000 0.301 103 F C 2.025 177.802 175.800 -0.039 0.000 1.082 103 F CA 0.879 58.839 58.000 -0.067 0.000 1.313 103 F CB -0.644 38.290 39.000 -0.111 0.000 1.024 103 F HN 0.051 nan 8.300 nan 0.000 0.495 104 R N -0.113 120.454 120.500 0.112 0.000 2.148 104 R HA -0.012 4.327 4.340 -0.002 0.000 0.223 104 R C 2.145 178.453 176.300 0.014 0.000 1.088 104 R CA 0.704 56.839 56.100 0.059 0.000 0.985 104 R CB -0.490 29.821 30.300 0.019 0.000 0.880 104 R HN 0.320 nan 8.270 nan 0.000 0.451 105 L N 0.576 121.781 121.223 -0.031 0.000 2.023 105 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 105 L C 2.401 179.254 176.870 -0.028 0.000 1.073 105 L CA 0.807 55.567 54.840 -0.133 0.000 0.745 105 L CB -0.507 41.400 42.059 -0.252 0.000 0.900 105 L HN 0.183 nan 8.230 nan 0.000 0.435 106 L N 0.505 121.756 121.223 0.047 0.000 2.012 106 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 106 L C 2.277 179.174 176.870 0.044 0.000 1.073 106 L CA 2.256 57.138 54.840 0.070 0.000 0.748 106 L CB -1.322 40.800 42.059 0.106 0.000 0.891 106 L HN 0.164 nan 8.230 nan 0.000 0.431 107 G N -0.296 108.542 108.800 0.063 0.000 2.586 107 G HA2 -0.390 3.568 3.960 -0.002 0.000 0.218 107 G HA3 -0.390 3.568 3.960 -0.002 0.000 0.218 107 G C 1.494 176.436 174.900 0.069 0.000 1.216 107 G CA 1.000 46.143 45.100 0.073 0.000 0.786 107 G HN 0.503 nan 8.290 nan 0.000 0.583 108 N N 0.234 118.977 118.700 0.073 0.000 2.223 108 N HA -0.092 4.647 4.740 -0.002 0.000 0.185 108 N C 2.336 177.898 175.510 0.086 0.000 1.016 108 N CA 1.078 54.181 53.050 0.088 0.000 0.863 108 N CB -0.339 38.197 38.487 0.082 0.000 0.983 108 N HN 0.211 nan 8.380 nan 0.000 0.429 109 V N 1.356 121.318 119.914 0.081 0.000 2.358 109 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 109 V C 2.379 178.486 176.094 0.023 0.000 1.047 109 V CA 0.896 63.244 62.300 0.081 0.000 1.035 109 V CB -0.512 31.377 31.823 0.109 0.000 0.658 109 V HN 0.199 nan 8.190 nan 0.000 0.452 110 L N 0.189 121.410 121.223 -0.004 0.000 2.013 110 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 110 L C 2.382 179.218 176.870 -0.057 0.000 1.073 110 L CA 1.972 56.775 54.840 -0.061 0.000 0.753 110 L CB -0.681 41.298 42.059 -0.134 0.000 0.890 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.017 118.904 119.914 0.011 0.000 2.287 111 V HA -0.389 3.730 4.120 -0.002 0.000 0.248 111 V C 2.688 178.753 176.094 -0.049 0.000 1.053 111 V CA 1.956 64.283 62.300 0.044 0.000 1.027 111 V CB -0.893 31.057 31.823 0.211 0.000 0.646 111 V HN 0.675 nan 8.190 nan 0.000 0.447 112 C N -0.705 118.600 119.300 0.008 0.000 2.398 112 C HA -0.170 4.288 4.460 -0.002 0.000 0.276 112 C C 2.758 177.709 174.990 -0.065 0.000 1.222 112 C CA 1.181 60.194 59.018 -0.009 0.000 1.746 112 C CB -1.011 26.737 27.740 0.014 0.000 2.039 112 C HN 0.450 nan 8.230 nan 0.000 0.470 113 V N 0.737 120.609 119.914 -0.071 0.000 2.295 113 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 113 V C 2.383 178.395 176.094 -0.135 0.000 1.049 113 V CA 1.881 64.152 62.300 -0.048 0.000 1.024 113 V CB -0.634 31.151 31.823 -0.064 0.000 0.648 113 V HN 0.548 nan 8.190 nan 0.000 0.447 114 L N 0.029 121.076 121.223 -0.292 0.000 1.971 114 L HA -0.268 4.071 4.340 -0.002 0.000 0.215 114 L C 2.797 179.346 176.870 -0.536 0.000 1.072 114 L CA 2.059 56.635 54.840 -0.441 0.000 0.758 114 L CB -1.081 40.551 42.059 -0.711 0.000 0.889 114 L HN 0.401 nan 8.230 nan 0.000 0.433 115 A N -1.201 121.167 122.820 -0.753 0.000 1.948 115 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 115 A C 2.228 179.781 177.584 -0.052 0.000 1.177 115 A CA 2.026 53.858 52.037 -0.340 0.000 0.636 115 A CB -1.107 17.866 19.000 -0.045 0.000 0.815 115 A HN 0.582 nan 8.150 nan 0.000 0.449 116 H N -1.918 117.064 119.070 -0.145 0.000 2.321 116 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 116 H C 2.030 177.248 175.328 -0.182 0.000 1.087 116 H CA 1.743 57.721 56.048 -0.117 0.000 1.319 116 H CB -0.141 29.567 29.762 -0.091 0.000 1.379 116 H HN 0.694 nan 8.280 nan 0.000 0.501 117 H N -1.183 117.624 119.070 -0.438 0.000 2.428 117 H HA -0.083 4.472 4.556 -0.002 0.000 0.296 117 H C 0.911 175.801 175.328 -0.730 0.000 1.062 117 H CA 1.066 56.680 56.048 -0.724 0.000 1.350 117 H CB 0.229 29.357 29.762 -1.057 0.000 1.403 117 H HN 0.344 nan 8.280 nan 0.000 0.533 118 F N -0.153 119.776 119.950 -0.036 0.000 2.661 118 F HA 0.234 4.760 4.527 -0.002 0.000 0.306 118 F C 1.852 177.675 175.800 0.039 0.000 1.094 118 F CA 0.308 58.311 58.000 0.005 0.000 1.254 118 F CB 0.097 39.123 39.000 0.043 0.000 1.040 118 F HN 0.122 nan 8.300 nan 0.000 0.562 119 G N 2.324 111.201 108.800 0.128 0.000 2.672 119 G HA2 -0.478 3.481 3.960 -0.002 0.000 0.356 119 G HA3 -0.478 3.481 3.960 -0.002 0.000 0.356 119 G C 1.703 176.713 174.900 0.183 0.000 1.312 119 G CA 1.173 46.345 45.100 0.120 0.000 0.980 119 G HN 0.317 nan 8.290 nan 0.000 0.540 120 K N 1.231 121.710 120.400 0.132 0.000 2.218 120 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 120 K C 2.089 178.776 176.600 0.144 0.000 1.046 120 K CA 2.460 58.819 56.287 0.121 0.000 0.933 120 K CB -0.652 31.896 32.500 0.080 0.000 0.728 120 K HN 0.761 nan 8.250 nan 0.000 0.454 121 E N -0.212 120.094 120.200 0.176 0.000 2.268 121 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 121 E C -0.125 176.603 176.600 0.214 0.000 0.995 121 E CA 0.104 56.602 56.400 0.163 0.000 0.836 121 E CB -0.083 29.710 29.700 0.156 0.000 0.763 121 E HN 0.282 nan 8.360 nan 0.000 0.491 122 F N 2.500 122.517 119.950 0.110 0.000 2.666 122 F HA 0.071 4.597 4.527 -0.002 0.000 0.362 122 F C 0.212 176.067 175.800 0.093 0.000 1.190 122 F CA -0.235 57.831 58.000 0.110 0.000 1.328 122 F CB -0.709 38.382 39.000 0.153 0.000 1.682 122 F HN -0.192 nan 8.300 nan 0.000 0.623 123 T N 0.877 115.412 114.554 -0.031 0.000 2.855 123 T HA 0.102 4.451 4.350 -0.002 0.000 0.314 123 T C -1.408 173.197 174.700 -0.159 0.000 1.077 123 T CA -1.264 60.802 62.100 -0.056 0.000 1.095 123 T CB 0.972 69.824 68.868 -0.025 0.000 0.987 123 T HN 0.133 nan 8.240 nan 0.000 0.546 124 P HA -0.106 nan 4.420 nan 0.000 0.217 124 P C -1.394 175.841 177.300 -0.109 0.000 1.162 124 P CA 1.656 64.706 63.100 -0.085 0.000 0.901 124 P CB -1.283 30.399 31.700 -0.029 0.000 0.793 125 P HA -0.094 nan 4.420 nan 0.000 0.218 125 P C 1.584 178.827 177.300 -0.094 0.000 1.148 125 P CA 1.002 64.061 63.100 -0.069 0.000 0.822 125 P CB -0.414 31.258 31.700 -0.047 0.000 0.784 126 V N -0.420 119.405 119.914 -0.148 0.000 2.548 126 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 126 V C 2.680 178.650 176.094 -0.207 0.000 1.055 126 V CA 1.591 63.803 62.300 -0.147 0.000 1.065 126 V CB -0.994 30.739 31.823 -0.151 0.000 0.681 126 V HN 0.178 nan 8.190 nan 0.000 0.462 127 Q N 0.192 119.739 119.800 -0.422 0.000 2.016 127 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 127 Q C 2.302 178.302 176.000 0.000 0.000 0.978 127 Q CA 1.976 57.592 55.803 -0.311 0.000 0.833 127 Q CB -0.294 28.281 28.738 -0.271 0.000 0.895 127 Q HN 0.595 nan 8.270 nan 0.000 0.427 128 A N 0.915 123.721 122.820 -0.024 0.000 1.948 128 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 128 A C 2.265 179.862 177.584 0.022 0.000 1.177 128 A CA 1.862 53.908 52.037 0.015 0.000 0.636 128 A CB -1.033 17.965 19.000 -0.003 0.000 0.815 128 A HN 0.591 nan 8.150 nan 0.000 0.449 129 A N -1.233 121.579 122.820 -0.013 0.000 1.851 129 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 129 A C 2.088 179.643 177.584 -0.048 0.000 1.195 129 A CA 1.691 53.687 52.037 -0.068 0.000 0.622 129 A CB -0.975 17.942 19.000 -0.139 0.000 0.831 129 A HN 0.565 nan 8.150 nan 0.000 0.444 130 Y N 0.145 120.488 120.300 0.072 0.000 2.256 130 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 130 Y C 2.827 178.814 175.900 0.145 0.000 1.155 130 Y CA 1.718 59.911 58.100 0.155 0.000 1.203 130 Y CB -0.162 38.472 38.460 0.289 0.000 0.980 130 Y HN 0.314 nan 8.280 nan 0.000 0.530 131 Q N 0.419 120.370 119.800 0.251 0.000 2.181 131 Q HA -0.198 4.141 4.340 -0.002 0.000 0.205 131 Q C 2.011 178.089 176.000 0.128 0.000 0.980 131 Q CA 1.463 57.373 55.803 0.178 0.000 0.862 131 Q CB -0.240 28.574 28.738 0.126 0.000 0.905 131 Q HN 0.510 nan 8.270 nan 0.000 0.429 132 K N -0.436 120.017 120.400 0.088 0.000 2.076 132 K HA -0.023 4.296 4.320 -0.002 0.000 0.204 132 K C 2.161 178.790 176.600 0.047 0.000 1.051 132 K CA 0.803 57.120 56.287 0.051 0.000 0.949 132 K CB 0.117 32.627 32.500 0.016 0.000 0.726 132 K HN -0.035 nan 8.250 nan 0.000 0.443 133 V N 1.467 121.408 119.914 0.045 0.000 2.358 133 V HA -0.207 3.911 4.120 -0.002 0.000 0.246 133 V C 2.329 178.498 176.094 0.125 0.000 1.047 133 V CA 1.761 64.077 62.300 0.027 0.000 1.035 133 V CB -0.254 31.550 31.823 -0.032 0.000 0.658 133 V HN 0.229 nan 8.190 nan 0.000 0.452 134 V N -0.755 119.311 119.914 0.254 0.000 2.427 134 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 134 V C 2.426 178.616 176.094 0.161 0.000 1.051 134 V CA 1.920 64.399 62.300 0.297 0.000 1.048 134 V CB -1.330 30.660 31.823 0.279 0.000 0.666 134 V HN 0.375 nan 8.190 nan 0.000 0.456 135 A N 1.198 124.087 122.820 0.117 0.000 1.968 135 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 135 A C 2.340 179.955 177.584 0.051 0.000 1.169 135 A CA 1.621 53.705 52.037 0.079 0.000 0.638 135 A CB -1.335 17.706 19.000 0.069 0.000 0.812 135 A HN 0.680 nan 8.150 nan 0.000 0.446 136 G N -0.287 108.535 108.800 0.036 0.000 2.433 136 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.216 136 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.216 136 G C 1.526 176.423 174.900 -0.006 0.000 1.186 136 G CA 1.282 46.389 45.100 0.011 0.000 0.779 136 G HN 0.281 nan 8.290 nan 0.000 0.543 137 V N 1.802 121.692 119.914 -0.040 0.000 2.261 137 V HA -0.158 3.961 4.120 -0.002 0.000 0.246 137 V C 3.364 179.348 176.094 -0.184 0.000 1.047 137 V CA 2.093 64.306 62.300 -0.145 0.000 1.015 137 V CB -1.107 30.556 31.823 -0.266 0.000 0.642 137 V HN 0.511 nan 8.190 nan 0.000 0.446 138 A N 0.732 123.512 122.820 -0.067 0.000 1.870 138 A HA -0.364 3.955 4.320 -0.002 0.000 0.219 138 A C 2.062 179.676 177.584 0.051 0.000 1.224 138 A CA 2.655 54.701 52.037 0.016 0.000 0.650 138 A CB -1.033 18.036 19.000 0.115 0.000 0.836 138 A HN 0.609 nan 8.150 nan 0.000 0.454 139 N N 0.204 118.934 118.700 0.049 0.000 2.037 139 N HA -0.193 4.546 4.740 -0.002 0.000 0.196 139 N C 1.898 177.457 175.510 0.081 0.000 1.034 139 N CA 1.994 55.084 53.050 0.066 0.000 0.861 139 N CB -0.861 37.657 38.487 0.051 0.000 1.039 139 N HN 0.535 nan 8.380 nan 0.000 0.427 140 A N 0.938 123.784 122.820 0.042 0.000 1.986 140 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 140 A C 2.333 179.967 177.584 0.084 0.000 1.171 140 A CA 1.080 53.167 52.037 0.084 0.000 0.640 140 A CB -0.737 18.349 19.000 0.144 0.000 0.811 140 A HN 0.287 nan 8.150 nan 0.000 0.451 141 L N -1.485 119.663 121.223 -0.125 0.000 2.395 141 L HA -0.044 4.295 4.340 -0.002 0.000 0.218 141 L C 2.638 179.635 176.870 0.212 0.000 1.130 141 L CA 0.667 55.367 54.840 -0.233 0.000 0.826 141 L CB -0.179 41.224 42.059 -1.094 0.000 0.941 141 L HN 0.450 nan 8.230 nan 0.000 0.451 142 A N -1.468 121.504 122.820 0.254 0.000 2.220 142 A HA -0.122 4.197 4.320 -0.002 0.000 0.211 142 A C 1.905 179.658 177.584 0.282 0.000 1.176 142 A CA 0.383 52.548 52.037 0.213 0.000 0.834 142 A CB -0.497 18.523 19.000 0.033 0.000 0.868 142 A HN 0.480 nan 8.150 nan 0.000 0.488 143 H N 0.831 120.010 119.070 0.182 0.000 2.357 143 H HA -0.091 4.464 4.556 -0.002 0.000 0.296 143 H C 1.158 176.601 175.328 0.192 0.000 1.108 143 H CA 2.206 58.346 56.048 0.152 0.000 1.273 143 H CB 0.152 29.980 29.762 0.110 0.000 1.367 143 H HN 0.161 nan 8.280 nan 0.000 0.498 144 K N 0.473 120.861 120.400 -0.019 0.000 2.437 144 K HA 0.012 4.331 4.320 -0.002 0.000 0.198 144 K C -0.639 176.032 176.600 0.120 0.000 1.024 144 K CA -0.171 56.055 56.287 -0.101 0.000 1.148 144 K CB -0.162 32.333 32.500 -0.008 0.000 0.860 144 K HN 0.325 nan 8.250 nan 0.000 0.515 145 Y N 1.587 121.919 120.300 0.054 0.000 2.411 145 Y HA 0.024 4.572 4.550 -0.002 0.000 0.333 145 Y C 1.125 177.105 175.900 0.135 0.000 1.186 145 Y CA 0.125 58.282 58.100 0.096 0.000 1.381 145 Y CB 0.465 38.957 38.460 0.053 0.000 1.273 145 Y HN 0.294 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.120 119.070 0.083 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.762 29.762 0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496