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 1y5f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKAHVDP 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 H N 2.956 122.003 119.070 -0.038 0.000 2.508 2 H HA 0.444 4.998 4.556 -0.003 0.000 0.224 2 H C -1.304 173.998 175.328 -0.044 0.000 1.723 2 H CA -0.396 55.631 56.048 -0.036 0.000 1.251 2 H CB 0.481 30.227 29.762 -0.027 0.000 1.627 2 H HN 0.467 nan 8.280 nan 0.000 0.543 3 L N 3.674 124.750 121.223 -0.246 0.000 2.261 3 L HA 0.073 4.412 4.340 -0.003 0.000 0.289 3 L C 1.018 177.685 176.870 -0.340 0.000 1.059 3 L CA -0.176 54.508 54.840 -0.260 0.000 0.816 3 L CB 1.360 43.312 42.059 -0.178 0.000 1.191 3 L HN 0.493 nan 8.230 nan 0.000 0.431 4 T N 1.487 115.822 114.554 -0.365 0.000 2.860 4 T HA 0.214 4.562 4.350 -0.003 0.000 0.299 4 T C -1.666 172.931 174.700 -0.172 0.000 1.045 4 T CA -1.376 60.556 62.100 -0.280 0.000 1.071 4 T CB 0.904 69.645 68.868 -0.212 0.000 0.985 4 T HN 0.372 nan 8.240 nan 0.000 0.537 5 P HA -0.203 nan 4.420 nan 0.000 0.216 5 P C 1.610 178.857 177.300 -0.088 0.000 1.157 5 P CA 1.409 64.453 63.100 -0.095 0.000 0.880 5 P CB -0.001 31.657 31.700 -0.069 0.000 0.791 6 E N 0.066 120.218 120.200 -0.081 0.000 2.274 6 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 6 E C 1.655 178.206 176.600 -0.081 0.000 0.996 6 E CA 1.071 57.431 56.400 -0.068 0.000 0.840 6 E CB -0.852 28.816 29.700 -0.053 0.000 0.772 6 E HN 0.416 nan 8.360 nan 0.000 0.491 7 E N 1.041 121.177 120.200 -0.107 0.000 2.158 7 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 7 E C 2.017 178.530 176.600 -0.145 0.000 0.982 7 E CA 0.717 57.044 56.400 -0.122 0.000 0.823 7 E CB 0.050 29.667 29.700 -0.139 0.000 0.766 7 E HN 0.143 nan 8.360 nan 0.000 0.468 8 K N 0.864 121.179 120.400 -0.140 0.000 2.155 8 K HA -0.102 4.216 4.320 -0.003 0.000 0.203 8 K C 2.265 178.796 176.600 -0.114 0.000 1.052 8 K CA 1.362 57.562 56.287 -0.145 0.000 0.948 8 K CB 0.004 32.424 32.500 -0.133 0.000 0.728 8 K HN 0.027 nan 8.250 nan 0.000 0.448 9 S N -0.092 115.557 115.700 -0.084 0.000 2.387 9 S HA -0.031 4.437 4.470 -0.003 0.000 0.226 9 S C 2.118 176.695 174.600 -0.038 0.000 1.026 9 S CA 0.804 58.972 58.200 -0.054 0.000 0.972 9 S CB -0.187 62.988 63.200 -0.042 0.000 0.814 9 S HN 0.361 nan 8.310 nan 0.000 0.477 10 A N 1.137 123.926 122.820 -0.052 0.000 1.930 10 A HA 0.122 4.440 4.320 -0.003 0.000 0.217 10 A C 2.395 179.971 177.584 -0.012 0.000 1.175 10 A CA 1.527 53.546 52.037 -0.030 0.000 0.627 10 A CB -1.033 17.939 19.000 -0.047 0.000 0.815 10 A HN 0.466 nan 8.150 nan 0.000 0.443 11 V N -0.860 118.981 119.914 -0.121 0.000 2.307 11 V HA -0.199 3.920 4.120 -0.003 0.000 0.245 11 V C 2.758 178.864 176.094 0.020 0.000 1.045 11 V CA 2.482 64.621 62.300 -0.268 0.000 1.024 11 V CB -0.967 30.554 31.823 -0.502 0.000 0.651 11 V HN 0.581 nan 8.190 nan 0.000 0.449 12 T N -0.104 114.450 114.554 0.001 0.000 2.746 12 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 12 T C 1.986 176.762 174.700 0.127 0.000 1.039 12 T CA 1.655 63.798 62.100 0.070 0.000 1.142 12 T CB -0.312 68.549 68.868 -0.011 0.000 0.866 12 T HN 0.555 nan 8.240 nan 0.000 0.444 13 A N 0.650 123.519 122.820 0.082 0.000 1.902 13 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 13 A C 2.214 179.850 177.584 0.086 0.000 1.181 13 A CA 1.287 53.367 52.037 0.071 0.000 0.623 13 A CB -0.757 18.266 19.000 0.038 0.000 0.818 13 A HN 0.456 nan 8.150 nan 0.000 0.443 14 L N -1.613 119.678 121.223 0.113 0.000 2.072 14 L HA -0.060 4.278 4.340 -0.003 0.000 0.205 14 L C 2.277 179.209 176.870 0.104 0.000 1.079 14 L CA 1.303 56.145 54.840 0.004 0.000 0.752 14 L CB -0.350 41.712 42.059 0.005 0.000 0.906 14 L HN 0.687 nan 8.230 nan 0.000 0.436 15 W N 0.258 121.631 121.300 0.120 0.000 2.468 15 W HA -0.131 4.527 4.660 -0.003 0.000 0.262 15 W C 1.815 178.404 176.519 0.117 0.000 1.241 15 W CA 1.044 58.487 57.345 0.162 0.000 1.232 15 W CB -0.175 29.407 29.460 0.205 0.000 1.124 15 W HN 0.384 nan 8.180 nan 0.000 0.597 16 G N 0.606 109.509 108.800 0.171 0.000 2.443 16 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.219 16 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.219 16 G C 1.460 176.383 174.900 0.038 0.000 1.131 16 G CA 0.614 45.770 45.100 0.093 0.000 0.775 16 G HN 0.258 nan 8.290 nan 0.000 0.547 17 K N -0.117 120.318 120.400 0.058 0.000 2.426 17 K HA 0.224 4.543 4.320 -0.003 0.000 0.193 17 K C 0.211 176.889 176.600 0.131 0.000 1.028 17 K CA -0.289 56.083 56.287 0.142 0.000 1.047 17 K CB 0.799 33.498 32.500 0.330 0.000 0.821 17 K HN 0.124 nan 8.250 nan 0.000 0.513 18 V N 2.879 122.762 119.914 -0.053 0.000 2.614 18 V HA -0.001 4.117 4.120 -0.003 0.000 0.291 18 V C 0.171 176.125 176.094 -0.233 0.000 1.049 18 V CA -0.671 61.491 62.300 -0.230 0.000 1.038 18 V CB 0.952 32.300 31.823 -0.792 0.000 0.980 18 V HN 0.237 nan 8.190 nan 0.000 0.481 19 N N 4.059 122.658 118.700 -0.169 0.000 2.645 19 N HA 0.083 4.821 4.740 -0.003 0.000 0.233 19 N C 0.745 176.178 175.510 -0.128 0.000 1.058 19 N CA -0.002 52.981 53.050 -0.112 0.000 0.942 19 N CB 1.322 39.771 38.487 -0.065 0.000 1.210 19 N HN 0.528 nan 8.380 nan 0.000 0.512 20 V N 2.123 121.964 119.914 -0.120 0.000 2.469 20 V HA -0.189 3.929 4.120 -0.003 0.000 0.251 20 V C 1.293 177.375 176.094 -0.019 0.000 1.064 20 V CA 1.859 64.123 62.300 -0.060 0.000 1.066 20 V CB -0.263 31.598 31.823 0.064 0.000 0.667 20 V HN 0.446 nan 8.190 nan 0.000 0.461 21 D N 0.392 120.783 120.400 -0.015 0.000 2.087 21 D HA -0.246 4.392 4.640 -0.003 0.000 0.192 21 D C 2.081 178.371 176.300 -0.016 0.000 0.993 21 D CA 2.269 56.266 54.000 -0.006 0.000 0.828 21 D CB -0.252 40.544 40.800 -0.006 0.000 0.968 21 D HN 0.840 nan 8.370 nan 0.000 0.448 22 E N 0.687 120.872 120.200 -0.025 0.000 2.031 22 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 22 E C 2.220 178.801 176.600 -0.031 0.000 0.994 22 E CA 0.911 57.301 56.400 -0.015 0.000 0.800 22 E CB 0.005 29.704 29.700 -0.001 0.000 0.752 22 E HN -0.029 nan 8.360 nan 0.000 0.447 23 V N 0.983 120.844 119.914 -0.090 0.000 2.407 23 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 23 V C 2.399 178.432 176.094 -0.101 0.000 1.055 23 V CA 1.908 64.106 62.300 -0.170 0.000 1.049 23 V CB -0.815 30.843 31.823 -0.275 0.000 0.662 23 V HN 0.562 nan 8.190 nan 0.000 0.455 24 G N -0.130 108.638 108.800 -0.053 0.000 2.418 24 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.217 24 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.217 24 G C 1.607 176.494 174.900 -0.021 0.000 1.158 24 G CA 0.920 46.005 45.100 -0.024 0.000 0.771 24 G HN 0.580 nan 8.290 nan 0.000 0.545 25 G N 0.078 108.867 108.800 -0.018 0.000 2.402 25 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.216 25 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.216 25 G C 1.618 176.509 174.900 -0.016 0.000 1.162 25 G CA 0.911 46.004 45.100 -0.012 0.000 0.777 25 G HN 0.401 nan 8.290 nan 0.000 0.539 26 E N 0.571 120.759 120.200 -0.020 0.000 2.047 26 E HA -0.079 4.269 4.350 -0.003 0.000 0.191 26 E C 2.976 179.554 176.600 -0.037 0.000 0.987 26 E CA 0.997 57.387 56.400 -0.017 0.000 0.799 26 E CB -0.194 29.510 29.700 0.006 0.000 0.752 26 E HN 0.341 nan 8.360 nan 0.000 0.449 27 A N 1.116 123.904 122.820 -0.054 0.000 1.873 27 A HA -0.159 4.160 4.320 -0.003 0.000 0.215 27 A C 2.196 179.767 177.584 -0.022 0.000 1.186 27 A CA 1.076 53.082 52.037 -0.052 0.000 0.616 27 A CB -0.595 18.358 19.000 -0.079 0.000 0.823 27 A HN 0.227 nan 8.150 nan 0.000 0.442 28 L N -0.064 121.152 121.223 -0.012 0.000 2.027 28 L HA 0.023 4.361 4.340 -0.003 0.000 0.206 28 L C 2.455 179.316 176.870 -0.014 0.000 1.074 28 L CA 2.183 57.026 54.840 0.004 0.000 0.745 28 L CB -0.917 41.153 42.059 0.018 0.000 0.898 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -0.916 107.872 108.800 -0.020 0.000 2.446 29 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 29 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 29 G C 1.761 176.639 174.900 -0.037 0.000 1.168 29 G CA 0.801 45.886 45.100 -0.025 0.000 0.771 29 G HN 0.350 nan 8.290 nan 0.000 0.551 30 R N -0.568 119.905 120.500 -0.044 0.000 2.127 30 R HA -0.017 4.321 4.340 -0.003 0.000 0.238 30 R C 2.501 178.759 176.300 -0.071 0.000 1.134 30 R CA 1.101 57.160 56.100 -0.069 0.000 0.975 30 R CB -0.411 29.845 30.300 -0.073 0.000 0.865 30 R HN 0.398 nan 8.270 nan 0.000 0.447 31 L N 0.896 122.111 121.223 -0.013 0.000 2.017 31 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 31 L C 1.832 178.697 176.870 -0.009 0.000 1.073 31 L CA 1.680 56.550 54.840 0.050 0.000 0.745 31 L CB -0.214 41.901 42.059 0.093 0.000 0.894 31 L HN 0.131 nan 8.230 nan 0.000 0.432 32 L N -1.646 119.567 121.223 -0.016 0.000 2.201 32 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 32 L C 2.264 179.091 176.870 -0.070 0.000 1.105 32 L CA 0.636 55.465 54.840 -0.017 0.000 0.775 32 L CB -0.621 41.443 42.059 0.008 0.000 0.913 32 L HN 0.177 nan 8.230 nan 0.000 0.440 33 V N -1.042 118.811 119.914 -0.101 0.000 2.374 33 V HA -0.124 3.995 4.120 -0.003 0.000 0.241 33 V C 2.323 178.284 176.094 -0.222 0.000 1.034 33 V CA 0.993 63.218 62.300 -0.124 0.000 1.037 33 V CB 0.202 31.966 31.823 -0.099 0.000 0.682 33 V HN 0.142 nan 8.190 nan 0.000 0.463 34 V N -1.217 118.483 119.914 -0.358 0.000 2.548 34 V HA -0.120 3.998 4.120 -0.003 0.000 0.249 34 V C 0.737 176.269 176.094 -0.935 0.000 1.055 34 V CA 1.356 63.261 62.300 -0.659 0.000 1.065 34 V CB -0.681 30.642 31.823 -0.834 0.000 0.681 34 V HN 0.637 nan 8.190 nan 0.000 0.462 35 Y N -0.126 119.919 120.300 -0.425 0.000 2.748 35 Y HA 0.412 4.960 4.550 -0.004 0.000 0.359 35 Y C -1.856 173.571 175.900 -0.787 0.000 1.030 35 Y CA -2.980 54.511 58.100 -1.015 0.000 1.169 35 Y CB 0.381 38.070 38.460 -1.285 0.000 1.127 35 Y HN 0.113 nan 8.280 nan 0.000 0.644 36 P HA -0.181 nan 4.420 nan 0.000 0.223 36 P C 1.139 178.461 177.300 0.037 0.000 1.144 36 P CA 1.428 64.491 63.100 -0.062 0.000 0.783 36 P CB -0.071 31.645 31.700 0.027 0.000 0.771 37 W N 0.926 122.275 121.300 0.083 0.000 2.392 37 W HA -0.108 4.550 4.660 -0.003 0.000 0.279 37 W C 1.705 178.232 176.519 0.014 0.000 1.225 37 W CA 1.582 58.943 57.345 0.027 0.000 1.233 37 W CB -2.533 26.941 29.460 0.023 0.000 1.122 37 W HN -0.046 nan 8.180 nan 0.000 0.561 38 T N -1.258 113.234 114.554 -0.103 0.000 3.051 38 T HA -0.171 4.177 4.350 -0.003 0.000 0.269 38 T C 1.472 176.277 174.700 0.175 0.000 1.127 38 T CA 1.480 63.629 62.100 0.083 0.000 1.107 38 T CB -0.549 68.347 68.868 0.046 0.000 0.898 38 T HN 0.492 nan 8.240 nan 0.000 0.517 39 Q N 0.916 120.773 119.800 0.095 0.000 2.436 39 Q HA -0.021 4.318 4.340 -0.003 0.000 0.209 39 Q C 2.485 178.456 176.000 -0.048 0.000 0.965 39 Q CA 0.720 56.603 55.803 0.134 0.000 0.910 39 Q CB -0.249 28.539 28.738 0.085 0.000 0.980 39 Q HN 0.769 nan 8.270 nan 0.000 0.491 40 R N -0.093 120.264 120.500 -0.238 0.000 2.211 40 R HA -0.154 4.184 4.340 -0.003 0.000 0.240 40 R C 0.990 176.874 176.300 -0.693 0.000 1.144 40 R CA 1.472 57.282 56.100 -0.483 0.000 0.992 40 R CB -0.458 29.465 30.300 -0.629 0.000 0.869 40 R HN 0.227 nan 8.270 nan 0.000 0.462 41 F N -0.196 119.451 119.950 -0.506 0.000 2.754 41 F HA 0.238 4.764 4.527 -0.000 0.000 0.297 41 F C 0.489 175.618 175.800 -1.118 0.000 1.122 41 F CA -0.012 57.453 58.000 -0.892 0.000 1.400 41 F CB 0.363 38.598 39.000 -1.275 0.000 1.117 41 F HN -0.124 nan 8.300 nan 0.000 0.587 42 F N 0.461 120.265 119.950 -0.243 0.000 2.893 42 F HA 0.200 4.725 4.527 -0.003 0.000 0.340 42 F C 1.331 176.970 175.800 -0.269 0.000 1.300 42 F CA -0.601 57.062 58.000 -0.562 0.000 1.227 42 F CB -0.359 38.046 39.000 -0.991 0.000 1.044 42 F HN 0.040 nan 8.300 nan 0.000 0.512 43 E N -0.656 119.518 120.200 -0.044 0.000 2.482 43 E HA -0.097 4.251 4.350 -0.003 0.000 0.196 43 E C 1.420 178.076 176.600 0.094 0.000 1.047 43 E CA 1.024 57.440 56.400 0.026 0.000 0.869 43 E CB -0.069 29.625 29.700 -0.009 0.000 0.836 43 E HN 0.420 nan 8.360 nan 0.000 0.520 44 S N -0.450 115.339 115.700 0.148 0.000 2.556 44 S HA 0.148 4.617 4.470 -0.003 0.000 0.216 44 S C 1.257 176.084 174.600 0.379 0.000 0.970 44 S CA -0.574 57.756 58.200 0.217 0.000 0.912 44 S CB -0.637 62.681 63.200 0.197 0.000 0.790 44 S HN 0.314 nan 8.310 nan 0.000 0.504 45 F N 2.220 122.228 119.950 0.096 0.000 2.710 45 F HA 0.308 4.834 4.527 -0.003 0.000 0.298 45 F C 1.973 177.801 175.800 0.047 0.000 1.137 45 F CA 0.100 58.143 58.000 0.073 0.000 1.444 45 F CB 0.139 39.185 39.000 0.076 0.000 1.111 45 F HN 0.575 nan 8.300 nan 0.000 0.580 46 G N 0.779 109.717 108.800 0.229 0.000 2.503 46 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.235 46 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.235 46 G C -0.943 174.025 174.900 0.113 0.000 1.179 46 G CA -0.290 44.888 45.100 0.130 0.000 0.944 46 G HN 0.182 nan 8.290 nan 0.000 0.580 47 D N 1.211 121.659 120.400 0.080 0.000 2.346 47 D HA 0.470 5.108 4.640 -0.003 0.000 0.260 47 D C 1.236 177.576 176.300 0.065 0.000 1.252 47 D CA 0.227 54.264 54.000 0.061 0.000 0.895 47 D CB 0.059 40.883 40.800 0.039 0.000 1.097 47 D HN 0.464 nan 8.370 nan 0.000 0.489 48 L N 2.957 124.218 121.223 0.063 0.000 3.229 48 L HA 0.079 4.417 4.340 -0.003 0.000 0.286 48 L C 1.930 178.821 176.870 0.035 0.000 1.239 48 L CA -0.135 54.739 54.840 0.057 0.000 1.035 48 L CB 0.160 42.267 42.059 0.080 0.000 1.408 48 L HN 0.381 nan 8.230 nan 0.000 0.593 49 S N -0.875 114.843 115.700 0.030 0.000 2.419 49 S HA -0.084 4.384 4.470 -0.003 0.000 0.233 49 S C 1.075 175.682 174.600 0.012 0.000 1.016 49 S CA 1.177 59.389 58.200 0.020 0.000 0.974 49 S CB -0.479 62.732 63.200 0.019 0.000 0.786 49 S HN 0.529 nan 8.310 nan 0.000 0.492 50 T N -3.534 111.025 114.554 0.008 0.000 2.865 50 T HA 0.600 4.948 4.350 -0.003 0.000 0.294 50 T C -2.758 171.938 174.700 -0.007 0.000 1.119 50 T CA -1.750 60.350 62.100 -0.001 0.000 1.007 50 T CB 1.408 70.275 68.868 -0.002 0.000 1.225 50 T HN -0.183 nan 8.240 nan 0.000 0.515 51 P HA -0.050 nan 4.420 nan 0.000 0.215 51 P C 1.034 178.323 177.300 -0.018 0.000 1.153 51 P CA 1.136 64.221 63.100 -0.025 0.000 0.853 51 P CB 0.007 31.687 31.700 -0.033 0.000 0.788 52 D N -0.616 119.776 120.400 -0.014 0.000 2.144 52 D HA -0.091 4.547 4.640 -0.003 0.000 0.200 52 D C 1.967 178.264 176.300 -0.006 0.000 0.978 52 D CA 1.439 55.432 54.000 -0.012 0.000 0.833 52 D CB -0.479 40.314 40.800 -0.011 0.000 0.961 52 D HN 0.085 nan 8.370 nan 0.000 0.470 53 A N 0.837 123.657 122.820 -0.000 0.000 1.972 53 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 53 A C 2.508 180.100 177.584 0.014 0.000 1.169 53 A CA 0.995 53.037 52.037 0.008 0.000 0.635 53 A CB -0.460 18.548 19.000 0.015 0.000 0.810 53 A HN 0.123 nan 8.150 nan 0.000 0.446 54 V N -0.402 119.518 119.914 0.010 0.000 2.331 54 V HA -0.181 3.938 4.120 -0.003 0.000 0.242 54 V C 2.593 178.689 176.094 0.004 0.000 1.034 54 V CA 1.699 64.008 62.300 0.015 0.000 1.027 54 V CB -0.572 31.253 31.823 0.004 0.000 0.667 54 V HN 0.461 nan 8.190 nan 0.000 0.457 55 M N 0.724 120.319 119.600 -0.008 0.000 2.149 55 M HA -0.079 4.399 4.480 -0.003 0.000 0.261 55 M C 2.072 178.364 176.300 -0.013 0.000 1.064 55 M CA 2.044 57.335 55.300 -0.014 0.000 1.102 55 M CB -1.652 30.936 32.600 -0.020 0.000 1.369 55 M HN 0.445 nan 8.290 nan 0.000 0.408 56 G N -0.438 108.355 108.800 -0.011 0.000 2.986 56 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.213 56 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.213 56 G C 0.629 175.518 174.900 -0.019 0.000 1.156 56 G CA -0.267 44.824 45.100 -0.015 0.000 0.763 56 G HN 0.394 nan 8.290 nan 0.000 0.547 57 N N 1.748 120.439 118.700 -0.014 0.000 2.434 57 N HA 0.054 4.792 4.740 -0.003 0.000 0.268 57 N C -1.014 174.459 175.510 -0.062 0.000 1.256 57 N CA -1.467 51.568 53.050 -0.025 0.000 0.914 57 N CB 1.899 40.390 38.487 0.006 0.000 1.088 57 N HN -0.021 nan 8.380 nan 0.000 0.478 58 P HA -0.160 nan 4.420 nan 0.000 0.216 58 P C 0.762 177.967 177.300 -0.160 0.000 1.150 58 P CA 1.545 64.591 63.100 -0.090 0.000 0.843 58 P CB 0.396 32.052 31.700 -0.072 0.000 0.787 59 K N -0.517 119.724 120.400 -0.266 0.000 2.097 59 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 59 K C 2.094 178.326 176.600 -0.613 0.000 1.050 59 K CA 0.964 56.903 56.287 -0.581 0.000 0.938 59 K CB -0.573 31.354 32.500 -0.955 0.000 0.718 59 K HN -0.030 nan 8.250 nan 0.000 0.442 60 V N 1.885 121.627 119.914 -0.286 0.000 2.358 60 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 60 V C 2.006 178.092 176.094 -0.014 0.000 1.047 60 V CA 1.595 63.883 62.300 -0.019 0.000 1.035 60 V CB -0.311 31.539 31.823 0.044 0.000 0.658 60 V HN 0.275 nan 8.190 nan 0.000 0.452 61 K N 0.429 120.798 120.400 -0.051 0.000 2.057 61 K HA -0.131 4.188 4.320 -0.003 0.000 0.207 61 K C 2.304 178.893 176.600 -0.019 0.000 1.049 61 K CA 1.570 57.839 56.287 -0.029 0.000 0.931 61 K CB -0.426 32.052 32.500 -0.036 0.000 0.714 61 K HN 0.469 nan 8.250 nan 0.000 0.440 62 A N 0.951 123.746 122.820 -0.042 0.000 1.898 62 A HA -0.200 4.119 4.320 -0.003 0.000 0.216 62 A C 1.971 179.581 177.584 0.042 0.000 1.181 62 A CA 1.642 53.668 52.037 -0.017 0.000 0.620 62 A CB -0.676 18.291 19.000 -0.055 0.000 0.819 62 A HN 0.332 nan 8.150 nan 0.000 0.442 63 H N -0.437 118.614 119.070 -0.031 0.000 2.357 63 H HA 0.028 4.583 4.556 -0.002 0.000 0.301 63 H C 2.206 177.581 175.328 0.078 0.000 1.082 63 H CA 1.608 57.706 56.048 0.082 0.000 1.342 63 H CB -0.474 29.426 29.762 0.230 0.000 1.389 63 H HN 0.361 nan 8.280 nan 0.000 0.511 64 G N 0.664 109.497 108.800 0.055 0.000 2.440 64 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.218 64 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.218 64 G C 1.689 176.582 174.900 -0.012 0.000 1.154 64 G CA 0.922 46.025 45.100 0.005 0.000 0.767 64 G HN 0.454 nan 8.290 nan 0.000 0.552 65 K N 0.749 121.148 120.400 -0.002 0.000 2.097 65 K HA -0.114 4.205 4.320 -0.003 0.000 0.206 65 K C 2.358 178.973 176.600 0.024 0.000 1.049 65 K CA 1.622 57.919 56.287 0.016 0.000 0.933 65 K CB -0.256 32.252 32.500 0.014 0.000 0.717 65 K HN 0.325 nan 8.250 nan 0.000 0.442 66 K N 0.498 120.889 120.400 -0.015 0.000 1.985 66 K HA -0.110 4.208 4.320 -0.003 0.000 0.210 66 K C 2.064 178.662 176.600 -0.004 0.000 1.047 66 K CA 1.536 57.810 56.287 -0.021 0.000 0.932 66 K CB -0.097 32.343 32.500 -0.100 0.000 0.716 66 K HN 0.000 nan 8.250 nan 0.000 0.439 67 V N 1.886 121.751 119.914 -0.081 0.000 2.282 67 V HA -0.290 3.829 4.120 -0.003 0.000 0.249 67 V C 2.366 178.535 176.094 0.124 0.000 1.057 67 V CA 1.686 63.992 62.300 0.011 0.000 1.032 67 V CB -0.356 31.449 31.823 -0.030 0.000 0.645 67 V HN 0.424 nan 8.190 nan 0.000 0.447 68 L N -0.061 121.229 121.223 0.111 0.000 2.201 68 L HA -0.068 4.271 4.340 -0.003 0.000 0.212 68 L C 2.471 179.528 176.870 0.313 0.000 1.105 68 L CA 1.654 56.620 54.840 0.210 0.000 0.775 68 L CB -1.142 41.009 42.059 0.153 0.000 0.913 68 L HN 0.509 nan 8.230 nan 0.000 0.440 69 G N -0.395 108.530 108.800 0.208 0.000 2.433 69 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.216 69 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.216 69 G C 1.712 176.747 174.900 0.226 0.000 1.186 69 G CA 0.820 46.039 45.100 0.198 0.000 0.779 69 G HN 0.485 nan 8.290 nan 0.000 0.543 70 A N 0.144 123.099 122.820 0.225 0.000 1.933 70 A HA 0.067 4.385 4.320 -0.003 0.000 0.218 70 A C 2.194 179.999 177.584 0.369 0.000 1.175 70 A CA 1.562 53.753 52.037 0.256 0.000 0.628 70 A CB -0.534 18.635 19.000 0.281 0.000 0.814 70 A HN 0.436 nan 8.150 nan 0.000 0.444 71 F N 1.459 121.546 119.950 0.229 0.000 2.134 71 F HA -0.177 4.348 4.527 -0.003 0.000 0.299 71 F C 2.514 178.376 175.800 0.103 0.000 1.097 71 F CA 1.911 60.029 58.000 0.196 0.000 1.264 71 F CB -0.106 38.952 39.000 0.097 0.000 1.001 71 F HN 0.229 nan 8.300 nan 0.000 0.479 72 S N 0.227 116.155 115.700 0.380 0.000 2.368 72 S HA -0.215 4.253 4.470 -0.003 0.000 0.225 72 S C 1.452 176.085 174.600 0.055 0.000 1.030 72 S CA 1.508 59.866 58.200 0.263 0.000 0.999 72 S CB -0.548 62.971 63.200 0.532 0.000 0.844 72 S HN 0.435 nan 8.310 nan 0.000 0.459 73 D N 1.464 121.915 120.400 0.086 0.000 2.144 73 D HA -0.010 4.628 4.640 -0.003 0.000 0.199 73 D C 2.155 178.451 176.300 -0.006 0.000 0.984 73 D CA 1.171 55.197 54.000 0.043 0.000 0.834 73 D CB -0.867 39.953 40.800 0.033 0.000 0.955 73 D HN 0.460 nan 8.370 nan 0.000 0.465 74 G N 0.619 109.356 108.800 -0.105 0.000 2.442 74 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.219 74 G C 1.535 176.308 174.900 -0.212 0.000 1.141 74 G CA 0.117 45.116 45.100 -0.167 0.000 0.763 74 G HN 0.272 nan 8.290 nan 0.000 0.554 75 L N 0.540 121.558 121.223 -0.342 0.000 2.456 75 L HA 0.032 4.371 4.340 -0.003 0.000 0.224 75 L C 2.806 179.498 176.870 -0.296 0.000 1.148 75 L CA 0.826 55.424 54.840 -0.403 0.000 0.825 75 L CB -0.190 41.502 42.059 -0.610 0.000 0.937 75 L HN 0.374 nan 8.230 nan 0.000 0.450 76 A N -1.856 120.780 122.820 -0.306 0.000 2.348 76 A HA 0.045 4.363 4.320 -0.003 0.000 0.224 76 A C 0.448 177.553 177.584 -0.799 0.000 1.227 76 A CA 0.027 51.774 52.037 -0.484 0.000 0.885 76 A CB -0.321 18.374 19.000 -0.508 0.000 0.933 76 A HN 0.514 nan 8.150 nan 0.000 0.506 77 H N -1.391 117.583 119.070 -0.160 0.000 2.790 77 H HA 0.278 4.832 4.556 -0.003 0.000 0.232 77 H C 0.655 175.893 175.328 -0.149 0.000 1.313 77 H CA -0.519 55.438 56.048 -0.152 0.000 1.011 77 H CB 0.372 30.027 29.762 -0.179 0.000 2.105 77 H HN 0.163 nan 8.280 nan 0.000 0.580 78 L N 0.638 121.795 121.223 -0.111 0.000 2.263 78 L HA -0.153 4.185 4.340 -0.003 0.000 0.216 78 L C 1.410 178.231 176.870 -0.081 0.000 1.111 78 L CA 1.567 56.335 54.840 -0.119 0.000 0.773 78 L CB -0.219 41.744 42.059 -0.160 0.000 0.906 78 L HN 0.438 nan 8.230 nan 0.000 0.439 79 D N -1.279 119.084 120.400 -0.061 0.000 2.194 79 D HA -0.065 4.573 4.640 -0.003 0.000 0.204 79 D C 0.747 177.024 176.300 -0.039 0.000 0.964 79 D CA 0.662 54.634 54.000 -0.047 0.000 0.846 79 D CB 0.129 40.905 40.800 -0.039 0.000 0.962 79 D HN 0.171 nan 8.370 nan 0.000 0.490 80 N N -0.009 118.672 118.700 -0.031 0.000 2.733 80 N HA 0.151 4.890 4.740 -0.003 0.000 0.271 80 N C 0.488 175.957 175.510 -0.069 0.000 1.720 80 N CA -0.047 52.972 53.050 -0.051 0.000 0.803 80 N CB 0.125 38.581 38.487 -0.052 0.000 1.208 80 N HN -0.046 nan 8.380 nan 0.000 0.498 81 L N 0.384 121.581 121.223 -0.043 0.000 2.072 81 L HA -0.027 4.311 4.340 -0.003 0.000 0.205 81 L C 2.039 178.929 176.870 0.033 0.000 1.079 81 L CA 0.937 55.797 54.840 0.033 0.000 0.752 81 L CB -0.087 42.016 42.059 0.073 0.000 0.906 81 L HN 0.340 nan 8.230 nan 0.000 0.436 82 K N 0.108 120.446 120.400 -0.104 0.000 2.032 82 K HA -0.134 4.184 4.320 -0.003 0.000 0.209 82 K C 2.128 178.601 176.600 -0.213 0.000 1.048 82 K CA 1.439 57.533 56.287 -0.322 0.000 0.927 82 K CB -0.498 31.702 32.500 -0.499 0.000 0.712 82 K HN 0.395 nan 8.250 nan 0.000 0.441 83 G N 0.824 109.539 108.800 -0.142 0.000 2.433 83 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 83 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 83 G C 1.515 176.332 174.900 -0.137 0.000 1.186 83 G CA 1.319 46.358 45.100 -0.101 0.000 0.779 83 G HN 0.207 nan 8.290 nan 0.000 0.543 84 T N 0.921 115.332 114.554 -0.238 0.000 2.665 84 T HA -0.136 4.213 4.350 -0.003 0.000 0.268 84 T C 1.832 176.238 174.700 -0.490 0.000 1.035 84 T CA 1.235 63.062 62.100 -0.455 0.000 1.151 84 T CB -0.347 68.145 68.868 -0.627 0.000 0.862 84 T HN 0.274 nan 8.240 nan 0.000 0.438 85 F N 0.590 120.506 119.950 -0.057 0.000 2.732 85 F HA 0.428 4.953 4.527 -0.002 0.000 0.303 85 F C 2.153 178.003 175.800 0.083 0.000 1.110 85 F CA -0.336 57.658 58.000 -0.010 0.000 1.355 85 F CB -0.224 38.747 39.000 -0.049 0.000 1.081 85 F HN 0.105 nan 8.300 nan 0.000 0.565 86 A N 0.507 123.470 122.820 0.238 0.000 1.883 86 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 86 A C 2.356 180.034 177.584 0.156 0.000 1.186 86 A CA 2.506 54.718 52.037 0.291 0.000 0.624 86 A CB -1.278 17.880 19.000 0.263 0.000 0.822 86 A HN 0.389 nan 8.150 nan 0.000 0.444 87 T N -2.048 112.565 114.554 0.099 0.000 2.867 87 T HA -0.061 4.287 4.350 -0.003 0.000 0.268 87 T C 1.693 176.457 174.700 0.107 0.000 1.057 87 T CA 1.312 63.454 62.100 0.071 0.000 1.136 87 T CB -0.322 68.569 68.868 0.038 0.000 0.874 87 T HN 0.097 nan 8.240 nan 0.000 0.466 88 L N 1.649 122.974 121.223 0.170 0.000 2.056 88 L HA 0.086 4.424 4.340 -0.003 0.000 0.207 88 L C 2.929 179.985 176.870 0.309 0.000 1.078 88 L CA 1.488 56.486 54.840 0.264 0.000 0.749 88 L CB -1.316 40.937 42.059 0.324 0.000 0.901 88 L HN 0.392 nan 8.230 nan 0.000 0.433 89 S N -0.807 115.031 115.700 0.230 0.000 2.359 89 S HA -0.252 4.216 4.470 -0.003 0.000 0.224 89 S C 1.926 176.588 174.600 0.104 0.000 1.035 89 S CA 1.771 60.096 58.200 0.207 0.000 1.018 89 S CB -0.195 63.118 63.200 0.189 0.000 0.876 89 S HN 0.547 nan 8.310 nan 0.000 0.448 90 E N 0.320 120.545 120.200 0.041 0.000 2.085 90 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 90 E C 2.148 178.719 176.600 -0.048 0.000 0.994 90 E CA 1.383 57.766 56.400 -0.028 0.000 0.801 90 E CB -0.306 29.389 29.700 -0.009 0.000 0.743 90 E HN 0.530 nan 8.360 nan 0.000 0.453 91 L N 0.290 121.517 121.223 0.006 0.000 2.017 91 L HA -0.240 4.099 4.340 -0.003 0.000 0.208 91 L C 2.160 178.959 176.870 -0.118 0.000 1.073 91 L CA 1.766 56.575 54.840 -0.053 0.000 0.745 91 L CB -0.174 41.865 42.059 -0.034 0.000 0.894 91 L HN 0.160 nan 8.230 nan 0.000 0.432 92 H N -1.844 117.221 119.070 -0.008 0.000 2.387 92 H HA -0.221 4.333 4.556 -0.003 0.000 0.299 92 H C 2.341 177.599 175.328 -0.118 0.000 1.090 92 H CA 1.901 57.983 56.048 0.057 0.000 1.332 92 H CB -0.511 29.486 29.762 0.391 0.000 1.386 92 H HN 0.553 nan 8.280 nan 0.000 0.516 93 C N 0.559 119.644 119.300 -0.358 0.000 2.548 93 C HA -0.127 4.332 4.460 -0.003 0.000 0.284 93 C C 2.299 177.093 174.990 -0.327 0.000 1.252 93 C CA 1.377 59.933 59.018 -0.771 0.000 1.725 93 C CB -0.565 26.500 27.740 -1.124 0.000 2.098 93 C HN 0.576 nan 8.230 nan 0.000 0.471 94 D N -0.136 120.119 120.400 -0.241 0.000 2.183 94 D HA -0.045 4.593 4.640 -0.003 0.000 0.203 94 D C 2.121 178.266 176.300 -0.259 0.000 0.969 94 D CA 1.246 55.167 54.000 -0.132 0.000 0.842 94 D CB -0.212 40.578 40.800 -0.017 0.000 0.957 94 D HN 0.519 nan 8.370 nan 0.000 0.484 95 K N -0.116 120.086 120.400 -0.330 0.000 2.286 95 K HA 0.283 4.601 4.320 -0.003 0.000 0.203 95 K C 1.785 178.051 176.600 -0.557 0.000 1.078 95 K CA 0.590 56.661 56.287 -0.361 0.000 0.957 95 K CB 0.269 32.659 32.500 -0.183 0.000 1.018 95 K HN -0.046 nan 8.250 nan 0.000 0.484 96 A N 0.012 122.572 122.820 -0.434 0.000 2.132 96 A HA 0.001 4.320 4.320 -0.003 0.000 0.213 96 A C -0.430 177.022 177.584 -0.219 0.000 1.154 96 A CA 0.486 52.342 52.037 -0.301 0.000 0.753 96 A CB -0.373 18.472 19.000 -0.258 0.000 0.826 96 A HN 0.475 nan 8.150 nan 0.000 0.469 97 H N -1.391 117.691 119.070 0.020 0.000 2.748 97 H HA -0.122 4.432 4.556 -0.003 0.000 0.322 97 H C -0.607 174.811 175.328 0.150 0.000 1.208 97 H CA 0.699 56.795 56.048 0.080 0.000 1.151 97 H CB -2.480 27.335 29.762 0.089 0.000 1.505 97 H HN 0.221 nan 8.280 nan 0.000 0.429 98 V N 1.532 121.530 119.914 0.141 0.000 2.364 98 V HA 0.044 4.162 4.120 -0.003 0.000 0.272 98 V C 0.992 177.080 176.094 -0.010 0.000 1.036 98 V CA -0.578 61.651 62.300 -0.119 0.000 0.880 98 V CB 1.771 33.399 31.823 -0.326 0.000 0.991 98 V HN 0.326 nan 8.190 nan 0.000 0.460 99 D N 7.552 127.956 120.400 0.007 0.000 2.450 99 D HA 0.080 4.718 4.640 -0.003 0.000 0.247 99 D C -1.529 174.494 176.300 -0.461 0.000 1.162 99 D CA -1.636 52.300 54.000 -0.107 0.000 0.879 99 D CB 1.782 42.594 40.800 0.020 0.000 1.163 99 D HN 0.230 nan 8.370 nan 0.000 0.472 100 P HA -0.140 nan 4.420 nan 0.000 0.223 100 P C 0.923 177.951 177.300 -0.454 0.000 1.144 100 P CA 0.798 63.460 63.100 -0.731 0.000 0.783 100 P CB 0.271 31.682 31.700 -0.481 0.000 0.771 101 E N 0.427 120.456 120.200 -0.285 0.000 2.160 101 E HA -0.210 4.139 4.350 -0.003 0.000 0.195 101 E C 1.530 178.030 176.600 -0.166 0.000 0.991 101 E CA 1.567 57.877 56.400 -0.150 0.000 0.810 101 E CB -1.124 28.535 29.700 -0.068 0.000 0.742 101 E HN 0.272 nan 8.360 nan 0.000 0.466 102 N N -1.039 117.495 118.700 -0.276 0.000 2.149 102 N HA -0.156 4.583 4.740 -0.003 0.000 0.188 102 N C 1.195 176.609 175.510 -0.159 0.000 1.019 102 N CA 1.410 54.319 53.050 -0.235 0.000 0.857 102 N CB -0.231 38.063 38.487 -0.322 0.000 0.997 102 N HN 0.166 nan 8.380 nan 0.000 0.426 103 F N 1.233 121.136 119.950 -0.079 0.000 2.234 103 F HA -0.015 4.511 4.527 -0.002 0.000 0.299 103 F C 2.136 177.897 175.800 -0.065 0.000 1.087 103 F CA 0.756 58.701 58.000 -0.092 0.000 1.340 103 F CB -0.513 38.401 39.000 -0.143 0.000 1.031 103 F HN 0.045 nan 8.300 nan 0.000 0.500 104 R N 0.417 120.961 120.500 0.073 0.000 2.093 104 R HA -0.010 4.329 4.340 -0.003 0.000 0.224 104 R C 2.189 178.487 176.300 -0.003 0.000 1.101 104 R CA 1.013 57.134 56.100 0.036 0.000 0.979 104 R CB -1.076 29.230 30.300 0.010 0.000 0.877 104 R HN 0.320 nan 8.270 nan 0.000 0.441 105 L N 1.083 122.264 121.223 -0.070 0.000 2.012 105 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 105 L C 2.580 179.432 176.870 -0.031 0.000 1.073 105 L CA 1.004 55.746 54.840 -0.164 0.000 0.748 105 L CB -0.546 41.293 42.059 -0.366 0.000 0.891 105 L HN 0.134 nan 8.230 nan 0.000 0.431 106 L N 0.298 121.530 121.223 0.015 0.000 2.083 106 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 106 L C 2.318 179.205 176.870 0.028 0.000 1.083 106 L CA 2.034 56.901 54.840 0.044 0.000 0.752 106 L CB -0.952 41.150 42.059 0.072 0.000 0.899 106 L HN 0.148 nan 8.230 nan 0.000 0.433 107 G N -0.768 108.060 108.800 0.046 0.000 2.418 107 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 107 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 107 G C 1.435 176.375 174.900 0.066 0.000 1.158 107 G CA 0.821 45.956 45.100 0.060 0.000 0.771 107 G HN 0.452 nan 8.290 nan 0.000 0.545 108 N N 0.305 119.045 118.700 0.067 0.000 2.142 108 N HA -0.077 4.661 4.740 -0.003 0.000 0.186 108 N C 2.341 177.897 175.510 0.076 0.000 1.023 108 N CA 0.943 54.043 53.050 0.084 0.000 0.852 108 N CB -0.475 38.063 38.487 0.086 0.000 0.998 108 N HN 0.186 nan 8.380 nan 0.000 0.424 109 V N 1.533 121.493 119.914 0.076 0.000 2.295 109 V HA -0.177 3.942 4.120 -0.003 0.000 0.246 109 V C 2.395 178.481 176.094 -0.013 0.000 1.049 109 V CA 1.046 63.377 62.300 0.051 0.000 1.024 109 V CB -0.543 31.327 31.823 0.079 0.000 0.648 109 V HN 0.191 nan 8.190 nan 0.000 0.447 110 L N 0.053 121.259 121.223 -0.028 0.000 2.042 110 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 110 L C 2.357 179.171 176.870 -0.094 0.000 1.076 110 L CA 1.938 56.728 54.840 -0.084 0.000 0.749 110 L CB -0.547 41.431 42.059 -0.134 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.093 118.809 119.914 -0.020 0.000 2.332 111 V HA -0.370 3.748 4.120 -0.003 0.000 0.248 111 V C 2.616 178.628 176.094 -0.136 0.000 1.055 111 V CA 1.940 64.231 62.300 -0.015 0.000 1.038 111 V CB -0.895 31.030 31.823 0.170 0.000 0.651 111 V HN 0.672 nan 8.190 nan 0.000 0.450 112 C N -0.901 118.365 119.300 -0.056 0.000 2.440 112 C HA -0.076 4.382 4.460 -0.003 0.000 0.278 112 C C 2.736 177.673 174.990 -0.088 0.000 1.295 112 C CA 0.643 59.632 59.018 -0.049 0.000 1.738 112 C CB -0.782 26.949 27.740 -0.014 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 0.996 120.838 119.914 -0.121 0.000 2.295 113 V HA -0.213 3.906 4.120 -0.003 0.000 0.246 113 V C 2.363 178.327 176.094 -0.215 0.000 1.049 113 V CA 1.825 64.047 62.300 -0.130 0.000 1.024 113 V CB -0.595 31.115 31.823 -0.189 0.000 0.648 113 V HN 0.548 nan 8.190 nan 0.000 0.447 114 L N -0.052 120.953 121.223 -0.364 0.000 2.083 114 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 114 L C 2.707 179.274 176.870 -0.505 0.000 1.083 114 L CA 1.567 56.130 54.840 -0.461 0.000 0.752 114 L CB -0.780 40.791 42.059 -0.814 0.000 0.899 114 L HN 0.375 nan 8.230 nan 0.000 0.433 115 A N -1.148 121.277 122.820 -0.657 0.000 1.898 115 A HA -0.262 4.057 4.320 -0.003 0.000 0.216 115 A C 2.236 179.828 177.584 0.014 0.000 1.181 115 A CA 1.471 53.343 52.037 -0.275 0.000 0.620 115 A CB -0.946 18.021 19.000 -0.055 0.000 0.819 115 A HN 0.491 nan 8.150 nan 0.000 0.442 116 H N -1.245 117.791 119.070 -0.057 0.000 2.319 116 H HA -0.198 4.357 4.556 -0.002 0.000 0.299 116 H C 2.030 177.359 175.328 0.001 0.000 1.092 116 H CA 2.098 58.153 56.048 0.011 0.000 1.302 116 H CB -0.123 29.679 29.762 0.067 0.000 1.373 116 H HN 0.732 nan 8.280 nan 0.000 0.497 117 H N -1.415 117.503 119.070 -0.254 0.000 2.343 117 H HA -0.080 4.474 4.556 -0.003 0.000 0.303 117 H C 1.687 176.670 175.328 -0.575 0.000 1.068 117 H CA 1.025 56.776 56.048 -0.494 0.000 1.359 117 H CB -0.002 29.390 29.762 -0.617 0.000 1.402 117 H HN 0.332 nan 8.280 nan 0.000 0.515 118 F N 0.693 120.643 119.950 -0.001 0.000 2.776 118 F HA 0.141 4.666 4.527 -0.003 0.000 0.300 118 F C 1.894 177.721 175.800 0.045 0.000 1.116 118 F CA 0.336 58.353 58.000 0.027 0.000 1.375 118 F CB 0.141 39.189 39.000 0.081 0.000 1.109 118 F HN 0.241 nan 8.300 nan 0.000 0.585 119 G N 1.656 110.538 108.800 0.136 0.000 2.627 119 G HA2 -0.480 3.478 3.960 -0.003 0.000 0.312 119 G HA3 -0.480 3.478 3.960 -0.003 0.000 0.312 119 G C 1.457 176.469 174.900 0.185 0.000 1.299 119 G CA 0.666 45.834 45.100 0.112 0.000 0.989 119 G HN 0.317 nan 8.290 nan 0.000 0.547 120 K N 1.581 122.062 120.400 0.134 0.000 2.362 120 K HA -0.124 4.195 4.320 -0.003 0.000 0.202 120 K C 2.095 178.782 176.600 0.145 0.000 1.045 120 K CA 2.559 58.920 56.287 0.123 0.000 0.936 120 K CB -0.389 32.160 32.500 0.081 0.000 0.747 120 K HN 0.750 nan 8.250 nan 0.000 0.467 121 E N -0.633 119.683 120.200 0.193 0.000 2.274 121 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 121 E C -0.301 176.423 176.600 0.206 0.000 0.996 121 E CA 0.073 56.587 56.400 0.190 0.000 0.840 121 E CB -0.003 29.849 29.700 0.253 0.000 0.772 121 E HN 0.239 nan 8.360 nan 0.000 0.491 122 F N 2.380 122.390 119.950 0.100 0.000 2.573 122 F HA 0.085 4.611 4.527 -0.003 0.000 0.349 122 F C 0.256 176.097 175.800 0.069 0.000 1.213 122 F CA -0.430 57.613 58.000 0.071 0.000 1.300 122 F CB -0.189 38.869 39.000 0.097 0.000 1.661 122 F HN -0.211 nan 8.300 nan 0.000 0.616 123 T N 1.894 116.407 114.554 -0.069 0.000 2.813 123 T HA 0.203 4.551 4.350 -0.003 0.000 0.297 123 T C -1.588 173.025 174.700 -0.145 0.000 1.036 123 T CA -1.476 60.588 62.100 -0.061 0.000 1.044 123 T CB 1.153 69.998 68.868 -0.038 0.000 0.993 123 T HN 0.173 nan 8.240 nan 0.000 0.535 124 P HA -0.079 nan 4.420 nan 0.000 0.215 124 P C -1.428 175.818 177.300 -0.090 0.000 1.163 124 P CA 1.529 64.596 63.100 -0.056 0.000 0.894 124 P CB -1.215 30.477 31.700 -0.013 0.000 0.791 125 P HA -0.069 nan 4.420 nan 0.000 0.220 125 P C 1.531 178.760 177.300 -0.117 0.000 1.148 125 P CA 0.948 64.003 63.100 -0.076 0.000 0.803 125 P CB -0.381 31.287 31.700 -0.054 0.000 0.782 126 V N -0.094 119.701 119.914 -0.199 0.000 2.488 126 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 126 V C 2.740 178.631 176.094 -0.340 0.000 1.046 126 V CA 1.603 63.758 62.300 -0.241 0.000 1.053 126 V CB -1.118 30.536 31.823 -0.281 0.000 0.679 126 V HN 0.170 nan 8.190 nan 0.000 0.458 127 Q N 0.418 119.874 119.800 -0.573 0.000 2.050 127 Q HA -0.232 4.107 4.340 -0.003 0.000 0.202 127 Q C 2.273 178.258 176.000 -0.025 0.000 0.980 127 Q CA 2.147 57.721 55.803 -0.380 0.000 0.840 127 Q CB -0.298 28.337 28.738 -0.173 0.000 0.898 127 Q HN 0.593 nan 8.270 nan 0.000 0.424 128 A N 0.874 123.668 122.820 -0.043 0.000 1.948 128 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 128 A C 2.271 179.859 177.584 0.007 0.000 1.177 128 A CA 1.930 53.968 52.037 0.003 0.000 0.636 128 A CB -0.974 18.020 19.000 -0.010 0.000 0.815 128 A HN 0.598 nan 8.150 nan 0.000 0.449 129 A N -1.528 121.276 122.820 -0.026 0.000 1.855 129 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 129 A C 2.086 179.629 177.584 -0.068 0.000 1.191 129 A CA 1.521 53.512 52.037 -0.078 0.000 0.613 129 A CB -0.860 18.053 19.000 -0.144 0.000 0.829 129 A HN 0.552 nan 8.150 nan 0.000 0.442 130 Y N 0.434 120.749 120.300 0.025 0.000 2.274 130 Y HA -0.229 4.320 4.550 -0.003 0.000 0.290 130 Y C 2.857 178.830 175.900 0.122 0.000 1.145 130 Y CA 1.737 59.912 58.100 0.126 0.000 1.203 130 Y CB -0.096 38.538 38.460 0.290 0.000 0.984 130 Y HN 0.326 nan 8.280 nan 0.000 0.533 131 Q N 0.457 120.390 119.800 0.223 0.000 2.050 131 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 131 Q C 2.105 178.164 176.000 0.098 0.000 0.980 131 Q CA 1.526 57.422 55.803 0.156 0.000 0.840 131 Q CB -0.377 28.431 28.738 0.117 0.000 0.898 131 Q HN 0.484 nan 8.270 nan 0.000 0.424 132 K N -0.083 120.349 120.400 0.054 0.000 2.057 132 K HA -0.092 4.227 4.320 -0.003 0.000 0.207 132 K C 2.217 178.817 176.600 0.000 0.000 1.049 132 K CA 1.153 57.451 56.287 0.019 0.000 0.931 132 K CB -0.058 32.434 32.500 -0.012 0.000 0.714 132 K HN -0.024 nan 8.250 nan 0.000 0.440 133 V N 1.175 121.080 119.914 -0.015 0.000 2.307 133 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 133 V C 2.328 178.441 176.094 0.031 0.000 1.045 133 V CA 1.920 64.190 62.300 -0.051 0.000 1.024 133 V CB -0.434 31.296 31.823 -0.155 0.000 0.651 133 V HN 0.266 nan 8.190 nan 0.000 0.449 134 V N -0.688 119.318 119.914 0.153 0.000 2.490 134 V HA -0.136 3.982 4.120 -0.003 0.000 0.250 134 V C 2.411 178.562 176.094 0.095 0.000 1.061 134 V CA 1.944 64.364 62.300 0.201 0.000 1.064 134 V CB -1.307 30.656 31.823 0.233 0.000 0.670 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.380 124.238 122.820 0.065 0.000 1.897 135 A HA 0.126 4.445 4.320 -0.003 0.000 0.215 135 A C 2.424 180.009 177.584 0.002 0.000 1.181 135 A CA 1.756 53.814 52.037 0.035 0.000 0.620 135 A CB -1.522 17.500 19.000 0.037 0.000 0.821 135 A HN 0.692 nan 8.150 nan 0.000 0.443 136 G N -0.375 108.417 108.800 -0.014 0.000 2.440 136 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.218 136 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.218 136 G C 1.508 176.362 174.900 -0.076 0.000 1.154 136 G CA 1.408 46.484 45.100 -0.040 0.000 0.767 136 G HN 0.324 nan 8.290 nan 0.000 0.552 137 V N 1.460 121.305 119.914 -0.115 0.000 2.358 137 V HA -0.084 4.035 4.120 -0.003 0.000 0.246 137 V C 3.319 179.229 176.094 -0.307 0.000 1.047 137 V CA 1.939 64.076 62.300 -0.272 0.000 1.035 137 V CB -0.866 30.774 31.823 -0.305 0.000 0.658 137 V HN 0.477 nan 8.190 nan 0.000 0.452 138 A N 0.373 123.109 122.820 -0.141 0.000 1.933 138 A HA -0.276 4.042 4.320 -0.003 0.000 0.218 138 A C 2.039 179.593 177.584 -0.051 0.000 1.175 138 A CA 2.320 54.312 52.037 -0.075 0.000 0.628 138 A CB -0.873 18.167 19.000 0.066 0.000 0.814 138 A HN 0.706 nan 8.150 nan 0.000 0.444 139 N N 0.029 118.709 118.700 -0.034 0.000 2.120 139 N HA -0.074 4.664 4.740 -0.003 0.000 0.188 139 N C 1.980 177.503 175.510 0.022 0.000 1.024 139 N CA 1.047 54.100 53.050 0.005 0.000 0.852 139 N CB -0.257 38.233 38.487 0.006 0.000 1.003 139 N HN 0.497 nan 8.380 nan 0.000 0.424 140 A N 1.167 123.963 122.820 -0.039 0.000 1.933 140 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 140 A C 2.087 179.727 177.584 0.093 0.000 1.175 140 A CA 0.991 53.033 52.037 0.009 0.000 0.628 140 A CB -0.648 18.376 19.000 0.039 0.000 0.814 140 A HN 0.199 nan 8.150 nan 0.000 0.444 141 L N -1.149 119.955 121.223 -0.199 0.000 2.362 141 L HA -0.095 4.243 4.340 -0.003 0.000 0.219 141 L C 2.606 179.518 176.870 0.069 0.000 1.134 141 L CA 0.761 55.419 54.840 -0.303 0.000 0.807 141 L CB -0.149 41.229 42.059 -1.135 0.000 0.927 141 L HN 0.453 nan 8.230 nan 0.000 0.447 142 A N -1.189 121.712 122.820 0.136 0.000 2.267 142 A HA -0.079 4.239 4.320 -0.003 0.000 0.213 142 A C 1.879 179.630 177.584 0.277 0.000 1.192 142 A CA 0.422 52.552 52.037 0.155 0.000 0.851 142 A CB -0.632 18.363 19.000 -0.007 0.000 0.881 142 A HN 0.626 nan 8.150 nan 0.000 0.494 143 H N -0.155 119.015 119.070 0.168 0.000 2.422 143 H HA 0.013 4.567 4.556 -0.003 0.000 0.298 143 H C 1.036 176.481 175.328 0.195 0.000 1.098 143 H CA 1.845 57.982 56.048 0.148 0.000 1.315 143 H CB 0.103 29.922 29.762 0.094 0.000 1.382 143 H HN 0.163 nan 8.280 nan 0.000 0.523 144 K N 0.568 120.797 120.400 -0.285 0.000 2.437 144 K HA 0.045 4.363 4.320 -0.003 0.000 0.198 144 K C -0.694 175.971 176.600 0.108 0.000 1.024 144 K CA -0.201 55.967 56.287 -0.197 0.000 1.148 144 K CB -0.020 32.313 32.500 -0.279 0.000 0.860 144 K HN 0.398 nan 8.250 nan 0.000 0.515 145 Y N 1.399 121.735 120.300 0.059 0.000 2.336 145 Y HA 0.011 4.559 4.550 -0.003 0.000 0.331 145 Y C 1.106 177.082 175.900 0.126 0.000 1.211 145 Y CA 0.112 58.260 58.100 0.081 0.000 1.346 145 Y CB 0.603 39.095 38.460 0.053 0.000 1.271 145 Y HN 0.290 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496