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 1j3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 2 H N 3.502 122.549 119.070 -0.038 0.000 2.718 2 H HA 0.630 5.186 4.556 -0.000 0.000 0.295 2 H C -0.561 174.740 175.328 -0.044 0.000 1.051 2 H CA -0.809 55.215 56.048 -0.039 0.000 1.260 2 H CB 1.726 31.470 29.762 -0.030 0.000 1.403 2 H HN 0.369 nan 8.280 nan 0.000 0.488 3 L N 2.800 124.057 121.223 0.056 0.000 2.371 3 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 3 L C 1.115 177.982 176.870 -0.005 0.000 1.124 3 L CA -0.241 54.597 54.840 -0.002 0.000 0.816 3 L CB 1.176 43.206 42.059 -0.049 0.000 1.129 3 L HN 0.650 nan 8.230 nan 0.000 0.448 4 T N -0.067 114.480 114.554 -0.012 0.000 2.813 4 T HA 0.234 4.584 4.350 -0.000 0.000 0.297 4 T C -1.849 172.835 174.700 -0.028 0.000 1.036 4 T CA -1.399 60.691 62.100 -0.017 0.000 1.044 4 T CB 0.805 69.665 68.868 -0.013 0.000 0.993 4 T HN 0.406 nan 8.240 nan 0.000 0.535 5 P HA -0.072 nan 4.420 nan 0.000 0.215 5 P C 1.279 178.563 177.300 -0.026 0.000 1.153 5 P CA 1.125 64.208 63.100 -0.029 0.000 0.853 5 P CB 0.023 31.708 31.700 -0.025 0.000 0.788 6 E N -0.328 119.858 120.200 -0.022 0.000 2.110 6 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 6 E C 1.964 178.549 176.600 -0.024 0.000 0.988 6 E CA 1.124 57.512 56.400 -0.019 0.000 0.804 6 E CB -0.578 29.113 29.700 -0.016 0.000 0.745 6 E HN 0.414 nan 8.360 nan 0.000 0.458 7 E N 0.546 120.727 120.200 -0.032 0.000 2.072 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 7 E C 1.890 178.451 176.600 -0.066 0.000 0.985 7 E CA 0.829 57.202 56.400 -0.046 0.000 0.801 7 E CB 0.010 29.680 29.700 -0.050 0.000 0.750 7 E HN 0.146 nan 8.360 nan 0.000 0.452 8 K N 0.554 120.917 120.400 -0.062 0.000 2.057 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 8 K C 2.496 179.065 176.600 -0.052 0.000 1.049 8 K CA 1.524 57.766 56.287 -0.075 0.000 0.931 8 K CB -0.151 32.309 32.500 -0.066 0.000 0.714 8 K HN 0.065 nan 8.250 nan 0.000 0.440 9 S N 0.781 116.462 115.700 -0.030 0.000 2.383 9 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 9 S C 2.238 176.844 174.600 0.010 0.000 1.026 9 S CA 0.938 59.133 58.200 -0.009 0.000 0.981 9 S CB -0.132 63.064 63.200 -0.006 0.000 0.818 9 S HN 0.277 nan 8.310 nan 0.000 0.472 10 A N 1.407 124.230 122.820 0.005 0.000 1.898 10 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 10 A C 2.409 180.047 177.584 0.089 0.000 1.181 10 A CA 1.451 53.508 52.037 0.033 0.000 0.620 10 A CB -1.100 17.910 19.000 0.016 0.000 0.819 10 A HN 0.454 nan 8.150 nan 0.000 0.442 11 V N -0.143 119.779 119.914 0.012 0.000 2.255 11 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 11 V C 2.776 178.959 176.094 0.148 0.000 1.051 11 V CA 2.600 64.878 62.300 -0.037 0.000 1.018 11 V CB -1.300 30.315 31.823 -0.345 0.000 0.641 11 V HN 0.605 nan 8.190 nan 0.000 0.445 12 T N 0.273 114.872 114.554 0.075 0.000 2.746 12 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 12 T C 2.051 176.858 174.700 0.180 0.000 1.039 12 T CA 1.628 63.804 62.100 0.126 0.000 1.142 12 T CB -0.470 68.428 68.868 0.050 0.000 0.866 12 T HN 0.575 nan 8.240 nan 0.000 0.444 13 A N 1.084 123.979 122.820 0.125 0.000 1.877 13 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 13 A C 2.260 179.911 177.584 0.112 0.000 1.186 13 A CA 1.333 53.431 52.037 0.101 0.000 0.620 13 A CB -0.864 18.171 19.000 0.059 0.000 0.822 13 A HN 0.402 nan 8.150 nan 0.000 0.443 14 L N -1.426 119.876 121.223 0.132 0.000 2.056 14 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 14 L C 2.318 179.288 176.870 0.167 0.000 1.078 14 L CA 1.685 56.531 54.840 0.011 0.000 0.749 14 L CB -0.426 41.634 42.059 0.001 0.000 0.901 14 L HN 0.696 nan 8.230 nan 0.000 0.433 15 W N 0.082 121.485 121.300 0.172 0.000 2.425 15 W HA -0.095 4.565 4.660 -0.000 0.000 0.277 15 W C 1.918 178.535 176.519 0.162 0.000 1.231 15 W CA 1.086 58.562 57.345 0.218 0.000 1.248 15 W CB -0.256 29.355 29.460 0.252 0.000 1.117 15 W HN 0.374 nan 8.180 nan 0.000 0.568 16 G N 0.709 109.649 108.800 0.233 0.000 2.479 16 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 16 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 16 G C 1.439 176.379 174.900 0.067 0.000 1.115 16 G CA 0.649 45.825 45.100 0.126 0.000 0.757 16 G HN 0.263 nan 8.290 nan 0.000 0.560 17 K N -0.374 120.087 120.400 0.102 0.000 2.374 17 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 17 K C -0.010 176.666 176.600 0.127 0.000 1.023 17 K CA -0.290 56.100 56.287 0.173 0.000 1.103 17 K CB 1.166 33.878 32.500 0.354 0.000 0.848 17 K HN 0.105 nan 8.250 nan 0.000 0.528 18 V N 2.980 122.841 119.914 -0.089 0.000 2.488 18 V HA 0.020 4.140 4.120 -0.000 0.000 0.277 18 V C 0.179 176.040 176.094 -0.389 0.000 1.046 18 V CA -0.811 61.270 62.300 -0.366 0.000 0.986 18 V CB 0.909 32.197 31.823 -0.892 0.000 0.989 18 V HN 0.249 nan 8.190 nan 0.000 0.475 19 N N 4.877 123.364 118.700 -0.354 0.000 2.402 19 N HA 0.071 4.811 4.740 -0.000 0.000 0.259 19 N C 0.835 176.183 175.510 -0.269 0.000 1.167 19 N CA 0.112 53.006 53.050 -0.260 0.000 0.949 19 N CB 1.509 39.863 38.487 -0.222 0.000 1.212 19 N HN 0.420 nan 8.380 nan 0.000 0.493 20 V N 3.228 123.013 119.914 -0.216 0.000 2.343 20 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 20 V C 1.544 177.604 176.094 -0.057 0.000 1.051 20 V CA 1.553 63.778 62.300 -0.124 0.000 1.036 20 V CB -0.345 31.508 31.823 0.049 0.000 0.654 20 V HN 0.547 nan 8.190 nan 0.000 0.451 21 D N -0.189 120.182 120.400 -0.049 0.000 2.104 21 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 21 D C 2.204 178.466 176.300 -0.063 0.000 0.994 21 D CA 1.709 55.688 54.000 -0.036 0.000 0.830 21 D CB -0.241 40.540 40.800 -0.032 0.000 0.959 21 D HN 0.638 nan 8.370 nan 0.000 0.452 22 E N 0.612 120.751 120.200 -0.101 0.000 2.031 22 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 22 E C 2.089 178.609 176.600 -0.133 0.000 0.994 22 E CA 1.004 57.334 56.400 -0.118 0.000 0.800 22 E CB 0.018 29.626 29.700 -0.154 0.000 0.752 22 E HN 0.034 nan 8.360 nan 0.000 0.447 23 V N 1.097 120.902 119.914 -0.182 0.000 2.407 23 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 23 V C 2.486 178.521 176.094 -0.098 0.000 1.055 23 V CA 1.860 64.052 62.300 -0.179 0.000 1.049 23 V CB -0.921 30.749 31.823 -0.255 0.000 0.662 23 V HN 0.524 nan 8.190 nan 0.000 0.455 24 G N 0.137 108.900 108.800 -0.062 0.000 2.421 24 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 24 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 24 G C 1.643 176.525 174.900 -0.029 0.000 1.171 24 G CA 0.925 46.011 45.100 -0.024 0.000 0.775 24 G HN 0.574 nan 8.290 nan 0.000 0.543 25 G N 0.534 109.313 108.800 -0.036 0.000 2.418 25 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 25 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 25 G C 1.623 176.500 174.900 -0.038 0.000 1.158 25 G CA 1.374 46.455 45.100 -0.031 0.000 0.771 25 G HN 0.504 nan 8.290 nan 0.000 0.545 26 E N 0.866 121.035 120.200 -0.052 0.000 2.072 26 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 26 E C 2.684 179.257 176.600 -0.046 0.000 0.985 26 E CA 1.460 57.831 56.400 -0.049 0.000 0.801 26 E CB -0.508 29.157 29.700 -0.059 0.000 0.750 26 E HN 0.278 nan 8.360 nan 0.000 0.452 27 A N 0.366 123.157 122.820 -0.048 0.000 1.873 27 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 27 A C 2.198 179.770 177.584 -0.021 0.000 1.186 27 A CA 1.437 53.451 52.037 -0.039 0.000 0.616 27 A CB -0.830 18.138 19.000 -0.053 0.000 0.823 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N 0.154 121.367 121.223 -0.016 0.000 2.046 28 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 28 L C 2.432 179.279 176.870 -0.039 0.000 1.077 28 L CA 2.237 57.070 54.840 -0.011 0.000 0.747 28 L CB -1.032 41.027 42.059 -0.001 0.000 0.896 28 L HN 0.322 nan 8.230 nan 0.000 0.432 29 G N -0.919 107.856 108.800 -0.041 0.000 2.446 29 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 29 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 29 G C 1.778 176.645 174.900 -0.055 0.000 1.168 29 G CA 0.796 45.867 45.100 -0.048 0.000 0.771 29 G HN 0.370 nan 8.290 nan 0.000 0.551 30 R N -0.600 119.867 120.500 -0.054 0.000 2.096 30 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 30 R C 2.506 178.762 176.300 -0.074 0.000 1.127 30 R CA 1.005 57.060 56.100 -0.075 0.000 0.968 30 R CB -0.472 29.784 30.300 -0.074 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 1.166 122.380 121.223 -0.015 0.000 1.989 31 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 31 L C 1.912 178.773 176.870 -0.015 0.000 1.071 31 L CA 1.774 56.645 54.840 0.051 0.000 0.749 31 L CB -0.326 41.780 42.059 0.079 0.000 0.890 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -1.692 119.507 121.223 -0.039 0.000 2.275 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 32 L C 2.281 179.092 176.870 -0.099 0.000 1.119 32 L CA 0.558 55.366 54.840 -0.053 0.000 0.790 32 L CB -0.587 41.451 42.059 -0.036 0.000 0.919 32 L HN 0.204 nan 8.230 nan 0.000 0.443 33 V N -0.913 118.929 119.914 -0.120 0.000 2.426 33 V HA -0.132 3.988 4.120 -0.000 0.000 0.242 33 V C 2.363 178.320 176.094 -0.228 0.000 1.036 33 V CA 0.902 63.119 62.300 -0.139 0.000 1.044 33 V CB 0.338 32.092 31.823 -0.116 0.000 0.688 33 V HN 0.129 nan 8.190 nan 0.000 0.462 34 V N -1.234 118.475 119.914 -0.341 0.000 2.453 34 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 34 V C 0.770 176.346 176.094 -0.863 0.000 1.048 34 V CA 1.404 63.337 62.300 -0.612 0.000 1.049 34 V CB -0.561 30.785 31.823 -0.795 0.000 0.672 34 V HN 0.616 nan 8.190 nan 0.000 0.457 35 Y N 0.335 120.360 120.300 -0.459 0.000 2.837 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.356 35 Y C -1.738 173.552 175.900 -1.017 0.000 1.035 35 Y CA -2.903 54.547 58.100 -1.084 0.000 1.165 35 Y CB 0.445 38.248 38.460 -1.096 0.000 1.147 35 Y HN 0.152 nan 8.280 nan 0.000 0.628 36 P HA -0.154 nan 4.420 nan 0.000 0.225 36 P C 1.043 178.324 177.300 -0.033 0.000 1.148 36 P CA 1.170 64.174 63.100 -0.159 0.000 0.779 36 P CB -0.068 31.621 31.700 -0.018 0.000 0.780 37 W N 1.100 122.440 121.300 0.067 0.000 2.421 37 W HA -0.101 4.559 4.660 -0.000 0.000 0.270 37 W C 1.593 178.110 176.519 -0.004 0.000 1.233 37 W CA 1.476 58.827 57.345 0.011 0.000 1.226 37 W CB -2.480 26.982 29.460 0.002 0.000 1.121 37 W HN -0.055 nan 8.180 nan 0.000 0.579 38 T N -1.512 112.956 114.554 -0.143 0.000 3.051 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 38 T C 1.478 176.300 174.700 0.204 0.000 1.127 38 T CA 1.355 63.505 62.100 0.083 0.000 1.107 38 T CB -0.538 68.381 68.868 0.084 0.000 0.898 38 T HN 0.464 nan 8.240 nan 0.000 0.517 39 Q N 1.096 120.963 119.800 0.112 0.000 2.439 39 Q HA -0.075 4.265 4.340 -0.000 0.000 0.211 39 Q C 2.483 178.491 176.000 0.014 0.000 0.978 39 Q CA 0.952 56.856 55.803 0.169 0.000 0.897 39 Q CB -0.336 28.453 28.738 0.085 0.000 0.956 39 Q HN 0.766 nan 8.270 nan 0.000 0.483 40 R N -0.066 120.309 120.500 -0.208 0.000 2.200 40 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 40 R C 0.855 176.790 176.300 -0.608 0.000 1.127 40 R CA 1.383 57.225 56.100 -0.430 0.000 0.989 40 R CB -0.369 29.583 30.300 -0.580 0.000 0.869 40 R HN 0.189 nan 8.270 nan 0.000 0.459 41 F N -0.303 119.402 119.950 -0.407 0.000 2.797 41 F HA 0.242 4.769 4.527 0.000 0.000 0.302 41 F C 0.360 175.476 175.800 -1.141 0.000 1.130 41 F CA -0.064 57.440 58.000 -0.827 0.000 1.387 41 F CB 0.292 38.596 39.000 -1.159 0.000 1.107 41 F HN -0.111 nan 8.300 nan 0.000 0.577 42 F N -0.693 119.125 119.950 -0.219 0.000 2.841 42 F HA 0.270 4.796 4.527 -0.000 0.000 0.358 42 F C 1.380 177.038 175.800 -0.237 0.000 1.261 42 F CA -0.920 56.771 58.000 -0.515 0.000 1.233 42 F CB -0.597 37.987 39.000 -0.694 0.000 1.008 42 F HN -0.082 nan 8.300 nan 0.000 0.507 43 E N 0.507 120.682 120.200 -0.042 0.000 2.118 43 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 43 E C 2.122 178.785 176.600 0.105 0.000 0.992 43 E CA 1.771 58.187 56.400 0.027 0.000 0.804 43 E CB 0.078 29.772 29.700 -0.009 0.000 0.741 43 E HN 0.393 nan 8.360 nan 0.000 0.458 44 S N -0.333 115.453 115.700 0.144 0.000 2.607 44 S HA -0.026 4.443 4.470 -0.000 0.000 0.224 44 S C 1.254 176.096 174.600 0.403 0.000 0.969 44 S CA 0.120 58.460 58.200 0.234 0.000 0.927 44 S CB -0.086 63.250 63.200 0.227 0.000 0.772 44 S HN 0.093 nan 8.310 nan 0.000 0.533 45 F N 2.594 122.605 119.950 0.100 0.000 2.797 45 F HA 0.408 4.935 4.527 -0.000 0.000 0.302 45 F C 1.930 177.761 175.800 0.051 0.000 1.130 45 F CA -0.503 57.547 58.000 0.083 0.000 1.387 45 F CB -0.557 38.505 39.000 0.104 0.000 1.107 45 F HN 0.478 nan 8.300 nan 0.000 0.577 46 G N 0.043 108.975 108.800 0.220 0.000 2.496 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.243 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.243 46 G C -0.543 174.420 174.900 0.106 0.000 1.176 46 G CA -0.261 44.913 45.100 0.123 0.000 0.940 46 G HN 0.149 nan 8.290 nan 0.000 0.573 47 D N 1.399 121.843 120.400 0.072 0.000 2.363 47 D HA 0.397 5.037 4.640 -0.000 0.000 0.263 47 D C 1.107 177.442 176.300 0.059 0.000 1.258 47 D CA 0.254 54.286 54.000 0.054 0.000 0.907 47 D CB 0.085 40.905 40.800 0.034 0.000 1.107 47 D HN 0.451 nan 8.370 nan 0.000 0.495 48 L N 2.937 124.194 121.223 0.056 0.000 3.289 48 L HA 0.080 4.420 4.340 -0.000 0.000 0.291 48 L C 1.677 178.564 176.870 0.028 0.000 1.279 48 L CA -0.176 54.693 54.840 0.048 0.000 1.025 48 L CB 0.313 42.412 42.059 0.067 0.000 1.413 48 L HN 0.300 nan 8.230 nan 0.000 0.593 49 S N -1.798 113.915 115.700 0.023 0.000 2.496 49 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 49 S C 0.930 175.534 174.600 0.007 0.000 0.996 49 S CA 0.481 58.690 58.200 0.016 0.000 0.927 49 S CB -0.189 63.021 63.200 0.016 0.000 0.774 49 S HN 0.452 nan 8.310 nan 0.000 0.524 50 T N -3.152 111.404 114.554 0.002 0.000 2.864 50 T HA 0.578 4.928 4.350 -0.000 0.000 0.299 50 T C -2.785 171.906 174.700 -0.014 0.000 1.166 50 T CA -1.687 60.409 62.100 -0.007 0.000 1.007 50 T CB 1.350 70.214 68.868 -0.006 0.000 1.219 50 T HN -0.262 nan 8.240 nan 0.000 0.506 51 P HA -0.079 nan 4.420 nan 0.000 0.216 51 P C 0.888 178.172 177.300 -0.027 0.000 1.153 51 P CA 1.192 64.272 63.100 -0.034 0.000 0.858 51 P CB -0.001 31.674 31.700 -0.041 0.000 0.789 52 D N -1.064 119.324 120.400 -0.020 0.000 2.144 52 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 52 D C 1.996 178.290 176.300 -0.011 0.000 0.978 52 D CA 1.364 55.354 54.000 -0.017 0.000 0.833 52 D CB -0.765 40.027 40.800 -0.014 0.000 0.961 52 D HN 0.058 nan 8.370 nan 0.000 0.470 53 A N 0.519 123.335 122.820 -0.006 0.000 1.933 53 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 53 A C 2.476 180.063 177.584 0.005 0.000 1.175 53 A CA 1.115 53.153 52.037 0.002 0.000 0.628 53 A CB -0.573 18.432 19.000 0.009 0.000 0.814 53 A HN 0.147 nan 8.150 nan 0.000 0.444 54 V N -0.260 119.654 119.914 -0.001 0.000 2.283 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.243 54 V C 2.655 178.743 176.094 -0.011 0.000 1.039 54 V CA 1.833 64.133 62.300 -0.001 0.000 1.016 54 V CB -0.590 31.224 31.823 -0.015 0.000 0.650 54 V HN 0.478 nan 8.190 nan 0.000 0.449 55 M N 0.579 120.166 119.600 -0.021 0.000 2.175 55 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 55 M C 2.122 178.408 176.300 -0.022 0.000 1.063 55 M CA 1.984 57.269 55.300 -0.026 0.000 1.119 55 M CB -1.576 31.006 32.600 -0.030 0.000 1.377 55 M HN 0.442 nan 8.290 nan 0.000 0.415 56 G N 0.068 108.857 108.800 -0.018 0.000 2.985 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 56 G C 0.612 175.500 174.900 -0.020 0.000 1.165 56 G CA -0.272 44.816 45.100 -0.020 0.000 0.776 56 G HN 0.408 nan 8.290 nan 0.000 0.541 57 N N 1.582 120.274 118.700 -0.014 0.000 2.434 57 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 57 N C -1.165 174.319 175.510 -0.044 0.000 1.256 57 N CA -1.255 51.786 53.050 -0.014 0.000 0.914 57 N CB 1.885 40.383 38.487 0.018 0.000 1.088 57 N HN -0.022 nan 8.380 nan 0.000 0.478 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 0.676 177.890 177.300 -0.142 0.000 1.148 58 P CA 1.447 64.498 63.100 -0.081 0.000 0.822 58 P CB 0.389 32.048 31.700 -0.069 0.000 0.784 59 K N -0.584 119.671 120.400 -0.241 0.000 2.155 59 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 59 K C 2.078 178.379 176.600 -0.498 0.000 1.052 59 K CA 0.740 56.697 56.287 -0.550 0.000 0.948 59 K CB -0.526 31.405 32.500 -0.949 0.000 0.728 59 K HN -0.027 nan 8.250 nan 0.000 0.448 60 V N 1.961 121.780 119.914 -0.158 0.000 2.295 60 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 60 V C 2.020 178.128 176.094 0.023 0.000 1.049 60 V CA 1.741 64.074 62.300 0.055 0.000 1.024 60 V CB -0.327 31.521 31.823 0.042 0.000 0.648 60 V HN 0.274 nan 8.190 nan 0.000 0.447 61 K N 0.198 120.583 120.400 -0.025 0.000 2.026 61 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 61 K C 2.298 178.892 176.600 -0.010 0.000 1.048 61 K CA 1.540 57.814 56.287 -0.021 0.000 0.929 61 K CB -0.454 32.025 32.500 -0.035 0.000 0.713 61 K HN 0.471 nan 8.250 nan 0.000 0.439 62 A N 0.744 123.547 122.820 -0.029 0.000 1.933 62 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 62 A C 1.930 179.550 177.584 0.060 0.000 1.175 62 A CA 1.764 53.797 52.037 -0.008 0.000 0.628 62 A CB -0.705 18.268 19.000 -0.046 0.000 0.814 62 A HN 0.342 nan 8.150 nan 0.000 0.444 63 H N -0.413 118.662 119.070 0.008 0.000 2.389 63 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 63 H C 2.195 177.591 175.328 0.113 0.000 1.081 63 H CA 1.579 57.706 56.048 0.131 0.000 1.345 63 H CB -0.483 29.475 29.762 0.327 0.000 1.393 63 H HN 0.361 nan 8.280 nan 0.000 0.520 64 G N 0.346 109.173 108.800 0.045 0.000 2.422 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 64 G C 1.591 176.482 174.900 -0.015 0.000 1.146 64 G CA 0.718 45.816 45.100 -0.004 0.000 0.769 64 G HN 0.377 nan 8.290 nan 0.000 0.547 65 K N 0.171 120.567 120.400 -0.007 0.000 2.032 65 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 65 K C 2.439 179.051 176.600 0.020 0.000 1.048 65 K CA 1.259 57.552 56.287 0.010 0.000 0.927 65 K CB -0.149 32.357 32.500 0.010 0.000 0.712 65 K HN 0.213 nan 8.250 nan 0.000 0.441 66 K N 0.922 121.310 120.400 -0.020 0.000 2.057 66 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 66 K C 2.054 178.659 176.600 0.008 0.000 1.050 66 K CA 1.083 57.362 56.287 -0.013 0.000 0.935 66 K CB 0.069 32.530 32.500 -0.066 0.000 0.715 66 K HN -0.065 nan 8.250 nan 0.000 0.439 67 V N 1.626 121.503 119.914 -0.062 0.000 2.307 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 67 V C 2.285 178.465 176.094 0.143 0.000 1.045 67 V CA 1.419 63.737 62.300 0.031 0.000 1.024 67 V CB -0.261 31.558 31.823 -0.007 0.000 0.651 67 V HN 0.397 nan 8.190 nan 0.000 0.449 68 L N 0.137 121.437 121.223 0.128 0.000 2.217 68 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 68 L C 2.435 179.509 176.870 0.340 0.000 1.107 68 L CA 1.476 56.456 54.840 0.234 0.000 0.783 68 L CB -0.930 41.230 42.059 0.167 0.000 0.919 68 L HN 0.490 nan 8.230 nan 0.000 0.442 69 G N -0.461 108.476 108.800 0.229 0.000 2.418 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 69 G C 1.689 176.728 174.900 0.232 0.000 1.158 69 G CA 0.803 46.034 45.100 0.219 0.000 0.771 69 G HN 0.497 nan 8.290 nan 0.000 0.545 70 A N 0.288 123.248 122.820 0.233 0.000 1.898 70 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 70 A C 2.156 179.956 177.584 0.361 0.000 1.181 70 A CA 1.466 53.652 52.037 0.248 0.000 0.620 70 A CB -0.542 18.623 19.000 0.275 0.000 0.819 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 F N 0.864 120.964 119.950 0.249 0.000 2.069 71 F HA -0.199 4.328 4.527 0.000 0.000 0.298 71 F C 2.747 178.613 175.800 0.110 0.000 1.113 71 F CA 2.018 60.150 58.000 0.218 0.000 1.214 71 F CB -0.431 38.641 39.000 0.120 0.000 0.978 71 F HN 0.239 nan 8.300 nan 0.000 0.474 72 S N 0.025 115.948 115.700 0.371 0.000 2.370 72 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 72 S C 1.812 176.436 174.600 0.038 0.000 1.033 72 S CA 1.909 60.252 58.200 0.237 0.000 1.011 72 S CB -0.675 62.899 63.200 0.622 0.000 0.852 72 S HN 0.512 nan 8.310 nan 0.000 0.457 73 D N 0.695 121.146 120.400 0.085 0.000 2.149 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 73 D C 2.069 178.346 176.300 -0.039 0.000 0.990 73 D CA 1.277 55.292 54.000 0.026 0.000 0.839 73 D CB -1.060 39.756 40.800 0.028 0.000 0.948 73 D HN 0.558 nan 8.370 nan 0.000 0.460 74 G N 0.641 109.376 108.800 -0.108 0.000 2.470 74 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 74 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 74 G C 1.645 176.432 174.900 -0.187 0.000 1.121 74 G CA 0.099 45.106 45.100 -0.155 0.000 0.766 74 G HN 0.279 nan 8.290 nan 0.000 0.553 75 L N 0.436 121.461 121.223 -0.330 0.000 2.456 75 L HA 0.073 4.413 4.340 -0.000 0.000 0.224 75 L C 2.924 179.621 176.870 -0.290 0.000 1.148 75 L CA 0.544 55.152 54.840 -0.386 0.000 0.825 75 L CB -0.137 41.590 42.059 -0.554 0.000 0.937 75 L HN 0.282 nan 8.230 nan 0.000 0.450 76 A N -1.300 121.337 122.820 -0.304 0.000 2.238 76 A HA -0.027 4.293 4.320 -0.000 0.000 0.208 76 A C 0.527 177.677 177.584 -0.723 0.000 1.177 76 A CA 0.435 52.188 52.037 -0.473 0.000 0.804 76 A CB -0.572 18.113 19.000 -0.524 0.000 0.823 76 A HN 0.526 nan 8.150 nan 0.000 0.482 77 H N -1.361 117.620 119.070 -0.148 0.000 2.779 77 H HA 0.256 4.812 4.556 -0.000 0.000 0.230 77 H C 0.536 175.791 175.328 -0.121 0.000 1.365 77 H CA -0.597 55.371 56.048 -0.133 0.000 1.086 77 H CB 0.506 30.171 29.762 -0.163 0.000 2.038 77 H HN 0.143 nan 8.280 nan 0.000 0.558 78 L N 0.620 121.801 121.223 -0.070 0.000 2.265 78 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 78 L C 1.157 178.007 176.870 -0.034 0.000 1.117 78 L CA 1.520 56.316 54.840 -0.073 0.000 0.782 78 L CB -0.249 41.743 42.059 -0.112 0.000 0.914 78 L HN 0.503 nan 8.230 nan 0.000 0.441 79 D N -1.339 119.048 120.400 -0.021 0.000 2.349 79 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 79 D C 0.620 176.916 176.300 -0.007 0.000 1.016 79 D CA 0.362 54.355 54.000 -0.011 0.000 0.870 79 D CB 0.177 40.966 40.800 -0.019 0.000 0.917 79 D HN 0.201 nan 8.370 nan 0.000 0.524 80 N N 0.527 119.227 118.700 -0.001 0.000 2.664 80 N HA 0.121 4.861 4.740 -0.000 0.000 0.287 80 N C 0.760 176.254 175.510 -0.028 0.000 1.869 80 N CA -0.070 52.967 53.050 -0.022 0.000 0.832 80 N CB 0.075 38.540 38.487 -0.036 0.000 1.293 80 N HN -0.095 nan 8.380 nan 0.000 0.498 81 L N 0.191 121.415 121.223 0.001 0.000 2.093 81 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 81 L C 2.003 178.933 176.870 0.099 0.000 1.085 81 L CA 0.985 55.873 54.840 0.080 0.000 0.755 81 L CB -0.057 42.056 42.059 0.090 0.000 0.904 81 L HN 0.303 nan 8.230 nan 0.000 0.435 82 K N 0.040 120.437 120.400 -0.006 0.000 2.026 82 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 82 K C 2.138 178.736 176.600 -0.003 0.000 1.048 82 K CA 1.417 57.681 56.287 -0.037 0.000 0.929 82 K CB -0.516 31.848 32.500 -0.227 0.000 0.713 82 K HN 0.382 nan 8.250 nan 0.000 0.439 83 G N 0.574 109.346 108.800 -0.047 0.000 2.418 83 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 83 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 83 G C 1.491 176.314 174.900 -0.129 0.000 1.158 83 G CA 1.297 46.355 45.100 -0.069 0.000 0.771 83 G HN 0.212 nan 8.290 nan 0.000 0.545 84 T N 0.882 115.309 114.554 -0.213 0.000 2.699 84 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 84 T C 1.597 175.999 174.700 -0.497 0.000 1.036 84 T CA 1.111 62.943 62.100 -0.445 0.000 1.147 84 T CB -0.287 68.222 68.868 -0.597 0.000 0.862 84 T HN 0.240 nan 8.240 nan 0.000 0.446 85 F N 0.456 120.350 119.950 -0.093 0.000 2.641 85 F HA 0.532 5.059 4.527 0.000 0.000 0.302 85 F C 1.908 177.685 175.800 -0.038 0.000 1.098 85 F CA -0.704 57.248 58.000 -0.080 0.000 1.318 85 F CB -0.470 38.456 39.000 -0.124 0.000 1.035 85 F HN 0.082 nan 8.300 nan 0.000 0.551 86 A N 0.316 123.188 122.820 0.087 0.000 1.877 86 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 86 A C 2.394 180.027 177.584 0.081 0.000 1.186 86 A CA 2.524 54.616 52.037 0.092 0.000 0.620 86 A CB -1.238 17.794 19.000 0.052 0.000 0.822 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 T N -1.617 112.965 114.554 0.047 0.000 2.867 87 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 87 T C 1.804 176.561 174.700 0.096 0.000 1.057 87 T CA 1.284 63.413 62.100 0.049 0.000 1.136 87 T CB -0.450 68.429 68.868 0.019 0.000 0.874 87 T HN 0.267 nan 8.240 nan 0.000 0.466 88 L N 1.032 122.340 121.223 0.142 0.000 2.141 88 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 88 L C 3.161 180.195 176.870 0.274 0.000 1.094 88 L CA 1.109 56.096 54.840 0.244 0.000 0.763 88 L CB -0.569 41.656 42.059 0.277 0.000 0.908 88 L HN 0.355 nan 8.230 nan 0.000 0.437 89 S N -0.023 115.782 115.700 0.175 0.000 2.348 89 S HA -0.223 4.247 4.470 -0.000 0.000 0.221 89 S C 1.823 176.486 174.600 0.105 0.000 1.033 89 S CA 1.589 59.905 58.200 0.194 0.000 1.010 89 S CB -0.085 63.239 63.200 0.207 0.000 0.891 89 S HN 0.434 nan 8.310 nan 0.000 0.442 90 E N 0.284 120.525 120.200 0.068 0.000 2.085 90 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 90 E C 2.091 178.674 176.600 -0.029 0.000 0.994 90 E CA 1.400 57.802 56.400 0.003 0.000 0.801 90 E CB -0.289 29.423 29.700 0.020 0.000 0.743 90 E HN 0.429 nan 8.360 nan 0.000 0.453 91 L N 0.315 121.558 121.223 0.032 0.000 2.017 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 91 L C 1.990 178.813 176.870 -0.079 0.000 1.073 91 L CA 1.944 56.774 54.840 -0.017 0.000 0.745 91 L CB -0.268 41.802 42.059 0.017 0.000 0.894 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -2.210 116.853 119.070 -0.011 0.000 2.423 92 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 92 H C 2.316 177.574 175.328 -0.118 0.000 1.075 92 H CA 1.613 57.696 56.048 0.058 0.000 1.342 92 H CB -0.443 29.556 29.762 0.396 0.000 1.395 92 H HN 0.542 nan 8.280 nan 0.000 0.530 93 C N 0.333 119.408 119.300 -0.376 0.000 2.541 93 C HA -0.097 4.363 4.460 -0.000 0.000 0.282 93 C C 2.217 176.980 174.990 -0.378 0.000 1.263 93 C CA 1.172 59.758 59.018 -0.720 0.000 1.709 93 C CB -0.442 26.597 27.740 -1.169 0.000 2.097 93 C HN 0.543 nan 8.230 nan 0.000 0.480 94 D N 0.030 120.261 120.400 -0.283 0.000 2.194 94 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 94 D C 2.267 178.366 176.300 -0.336 0.000 0.964 94 D CA 1.032 54.922 54.000 -0.183 0.000 0.846 94 D CB -0.225 40.552 40.800 -0.038 0.000 0.962 94 D HN 0.547 nan 8.370 nan 0.000 0.490 95 K N -0.295 119.865 120.400 -0.401 0.000 2.329 95 K HA 0.247 4.567 4.320 -0.000 0.000 0.198 95 K C 2.035 178.323 176.600 -0.520 0.000 1.085 95 K CA 0.105 56.173 56.287 -0.366 0.000 0.961 95 K CB 0.577 32.974 32.500 -0.173 0.000 0.971 95 K HN 0.153 nan 8.250 nan 0.000 0.502 96 L N 0.314 121.245 121.223 -0.486 0.000 2.463 96 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 96 L C -0.225 176.527 176.870 -0.196 0.000 1.088 96 L CA 0.076 54.728 54.840 -0.313 0.000 0.849 96 L CB -0.387 41.485 42.059 -0.312 0.000 1.012 96 L HN 0.285 nan 8.230 nan 0.000 0.468 97 H N -0.522 118.549 119.070 0.002 0.000 2.756 97 H HA -0.103 4.453 4.556 -0.000 0.000 0.315 97 H C -0.396 175.006 175.328 0.124 0.000 1.210 97 H CA 0.133 56.223 56.048 0.071 0.000 1.150 97 H CB -2.097 27.709 29.762 0.073 0.000 1.463 97 H HN 0.064 nan 8.280 nan 0.000 0.427 98 V N 1.570 121.530 119.914 0.076 0.000 2.364 98 V HA 0.045 4.165 4.120 -0.000 0.000 0.272 98 V C 0.943 177.022 176.094 -0.026 0.000 1.036 98 V CA -0.645 61.524 62.300 -0.219 0.000 0.880 98 V CB 1.793 33.352 31.823 -0.440 0.000 0.991 98 V HN 0.306 nan 8.190 nan 0.000 0.460 99 D N 7.846 128.254 120.400 0.014 0.000 2.531 99 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 99 D C -1.529 174.521 176.300 -0.417 0.000 1.144 99 D CA -1.477 52.474 54.000 -0.080 0.000 0.869 99 D CB 1.780 42.602 40.800 0.037 0.000 1.160 99 D HN 0.244 nan 8.370 nan 0.000 0.484 100 P HA -0.105 nan 4.420 nan 0.000 0.228 100 P C 0.910 177.952 177.300 -0.429 0.000 1.151 100 P CA 0.608 63.303 63.100 -0.675 0.000 0.770 100 P CB 0.268 31.687 31.700 -0.468 0.000 0.786 101 E N 0.845 120.880 120.200 -0.275 0.000 2.209 101 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 101 E C 1.473 177.967 176.600 -0.177 0.000 0.993 101 E CA 1.595 57.904 56.400 -0.152 0.000 0.819 101 E CB -1.087 28.569 29.700 -0.073 0.000 0.745 101 E HN 0.251 nan 8.360 nan 0.000 0.477 102 N N -0.945 117.574 118.700 -0.301 0.000 2.205 102 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 102 N C 1.153 176.541 175.510 -0.205 0.000 1.015 102 N CA 1.409 54.303 53.050 -0.259 0.000 0.862 102 N CB -0.234 38.065 38.487 -0.314 0.000 0.986 102 N HN 0.172 nan 8.380 nan 0.000 0.429 103 F N 0.964 120.873 119.950 -0.068 0.000 2.186 103 F HA 0.004 4.531 4.527 0.000 0.000 0.299 103 F C 2.206 177.969 175.800 -0.061 0.000 1.090 103 F CA 0.772 58.723 58.000 -0.082 0.000 1.307 103 F CB -0.548 38.373 39.000 -0.131 0.000 1.019 103 F HN -0.054 nan 8.300 nan 0.000 0.489 104 R N 0.246 120.798 120.500 0.086 0.000 2.066 104 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 104 R C 2.248 178.548 176.300 -0.001 0.000 1.131 104 R CA 1.241 57.364 56.100 0.038 0.000 0.955 104 R CB -0.728 29.575 30.300 0.004 0.000 0.851 104 R HN 0.288 nan 8.270 nan 0.000 0.432 105 L N 0.405 121.585 121.223 -0.071 0.000 2.012 105 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 105 L C 2.420 179.282 176.870 -0.014 0.000 1.073 105 L CA 0.850 55.597 54.840 -0.155 0.000 0.748 105 L CB -0.501 41.338 42.059 -0.367 0.000 0.891 105 L HN 0.190 nan 8.230 nan 0.000 0.431 106 L N 0.365 121.604 121.223 0.026 0.000 2.083 106 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 106 L C 2.368 179.261 176.870 0.039 0.000 1.083 106 L CA 2.079 56.953 54.840 0.056 0.000 0.752 106 L CB -1.089 41.021 42.059 0.085 0.000 0.899 106 L HN 0.159 nan 8.230 nan 0.000 0.433 107 G N -0.705 108.127 108.800 0.054 0.000 2.440 107 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 107 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 107 G C 1.444 176.390 174.900 0.077 0.000 1.154 107 G CA 0.956 46.094 45.100 0.064 0.000 0.767 107 G HN 0.464 nan 8.290 nan 0.000 0.552 108 N N 0.120 118.868 118.700 0.080 0.000 2.300 108 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 108 N C 2.330 177.899 175.510 0.097 0.000 1.016 108 N CA 0.770 53.881 53.050 0.101 0.000 0.876 108 N CB -0.267 38.283 38.487 0.104 0.000 0.979 108 N HN 0.203 nan 8.380 nan 0.000 0.432 109 V N 1.423 121.396 119.914 0.099 0.000 2.343 109 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 109 V C 2.351 178.450 176.094 0.009 0.000 1.051 109 V CA 0.998 63.338 62.300 0.067 0.000 1.036 109 V CB -0.524 31.349 31.823 0.084 0.000 0.654 109 V HN 0.195 nan 8.190 nan 0.000 0.451 110 L N 0.082 121.301 121.223 -0.007 0.000 2.042 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 110 L C 2.344 179.187 176.870 -0.046 0.000 1.076 110 L CA 1.848 56.658 54.840 -0.051 0.000 0.749 110 L CB -0.543 41.446 42.059 -0.118 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.186 118.741 119.914 0.022 0.000 2.407 111 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 111 V C 2.631 178.663 176.094 -0.103 0.000 1.055 111 V CA 1.841 64.162 62.300 0.036 0.000 1.049 111 V CB -0.798 31.151 31.823 0.211 0.000 0.662 111 V HN 0.650 nan 8.190 nan 0.000 0.455 112 C N -0.753 118.527 119.300 -0.033 0.000 2.429 112 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 112 C C 2.741 177.676 174.990 -0.091 0.000 1.262 112 C CA 0.823 59.811 59.018 -0.050 0.000 1.733 112 C CB -0.831 26.895 27.740 -0.022 0.000 2.010 112 C HN 0.443 nan 8.230 nan 0.000 0.483 113 V N 0.910 120.770 119.914 -0.090 0.000 2.358 113 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 113 V C 2.339 178.362 176.094 -0.118 0.000 1.047 113 V CA 1.721 63.982 62.300 -0.064 0.000 1.035 113 V CB -0.588 31.193 31.823 -0.070 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.053 121.120 121.223 -0.260 0.000 2.046 114 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 114 L C 2.755 179.313 176.870 -0.519 0.000 1.077 114 L CA 1.611 56.231 54.840 -0.365 0.000 0.747 114 L CB -0.839 40.832 42.059 -0.646 0.000 0.896 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -1.046 121.308 122.820 -0.777 0.000 1.902 115 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 115 A C 2.244 179.812 177.584 -0.027 0.000 1.181 115 A CA 1.736 53.559 52.037 -0.356 0.000 0.623 115 A CB -0.991 17.952 19.000 -0.094 0.000 0.818 115 A HN 0.519 nan 8.150 nan 0.000 0.443 116 H N -2.139 116.853 119.070 -0.130 0.000 2.353 116 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 116 H C 2.162 177.430 175.328 -0.099 0.000 1.090 116 H CA 1.643 57.641 56.048 -0.084 0.000 1.327 116 H CB -0.176 29.538 29.762 -0.079 0.000 1.383 116 H HN 0.744 nan 8.280 nan 0.000 0.508 117 H N -0.556 118.348 119.070 -0.276 0.000 2.363 117 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 117 H C 1.333 176.370 175.328 -0.484 0.000 1.074 117 H CA 1.392 57.151 56.048 -0.481 0.000 1.354 117 H CB 0.014 29.404 29.762 -0.621 0.000 1.397 117 H HN 0.306 nan 8.280 nan 0.000 0.516 118 F N 0.213 120.072 119.950 -0.152 0.000 2.698 118 F HA 0.182 4.709 4.527 -0.000 0.000 0.295 118 F C 1.988 177.758 175.800 -0.050 0.000 1.124 118 F CA 0.715 58.656 58.000 -0.098 0.000 1.426 118 F CB 0.024 39.063 39.000 0.066 0.000 1.120 118 F HN 0.403 nan 8.300 nan 0.000 0.583 119 G N 1.683 110.546 108.800 0.104 0.000 2.611 119 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.301 119 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.301 119 G C 1.472 176.469 174.900 0.162 0.000 1.233 119 G CA 0.638 45.792 45.100 0.091 0.000 0.993 119 G HN 0.363 nan 8.290 nan 0.000 0.553 120 K N 1.595 122.062 120.400 0.111 0.000 2.280 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 120 K C 2.086 178.758 176.600 0.121 0.000 1.047 120 K CA 2.279 58.629 56.287 0.105 0.000 0.942 120 K CB -0.178 32.361 32.500 0.064 0.000 0.739 120 K HN 0.727 nan 8.250 nan 0.000 0.457 121 E N 0.233 120.525 120.200 0.153 0.000 2.204 121 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 121 E C -0.148 176.544 176.600 0.154 0.000 0.990 121 E CA 0.285 56.767 56.400 0.137 0.000 0.821 121 E CB -0.093 29.710 29.700 0.172 0.000 0.750 121 E HN 0.322 nan 8.360 nan 0.000 0.477 122 F N 2.880 122.867 119.950 0.062 0.000 2.652 122 F HA 0.102 4.629 4.527 -0.000 0.000 0.352 122 F C 0.110 175.937 175.800 0.046 0.000 1.259 122 F CA -0.262 57.761 58.000 0.038 0.000 1.249 122 F CB -0.402 38.652 39.000 0.090 0.000 1.628 122 F HN -0.149 nan 8.300 nan 0.000 0.654 123 T N 1.968 116.448 114.554 -0.124 0.000 2.766 123 T HA 0.214 4.564 4.350 -0.000 0.000 0.295 123 T C -1.608 172.982 174.700 -0.183 0.000 1.024 123 T CA -1.451 60.592 62.100 -0.096 0.000 1.018 123 T CB 1.031 69.862 68.868 -0.061 0.000 1.002 123 T HN 0.169 nan 8.240 nan 0.000 0.532 124 P HA -0.006 nan 4.420 nan 0.000 0.215 124 P C -1.487 175.748 177.300 -0.108 0.000 1.153 124 P CA 1.184 64.234 63.100 -0.084 0.000 0.853 124 P CB -1.193 30.490 31.700 -0.028 0.000 0.788 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.604 178.841 177.300 -0.105 0.000 1.150 125 P CA 0.976 64.031 63.100 -0.075 0.000 0.832 125 P CB -0.401 31.269 31.700 -0.050 0.000 0.787 126 V N -0.031 119.777 119.914 -0.176 0.000 2.358 126 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 126 V C 2.712 178.630 176.094 -0.293 0.000 1.047 126 V CA 1.816 63.998 62.300 -0.196 0.000 1.035 126 V CB -1.196 30.476 31.823 -0.252 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.159 119.588 119.800 -0.618 0.000 2.061 127 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 127 Q C 2.254 178.233 176.000 -0.035 0.000 0.984 127 Q CA 2.185 57.725 55.803 -0.438 0.000 0.846 127 Q CB -0.292 28.270 28.738 -0.294 0.000 0.902 127 Q HN 0.616 nan 8.270 nan 0.000 0.421 128 A N 0.725 123.515 122.820 -0.051 0.000 1.940 128 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 128 A C 2.264 179.857 177.584 0.015 0.000 1.176 128 A CA 1.767 53.804 52.037 0.001 0.000 0.631 128 A CB -0.906 18.086 19.000 -0.014 0.000 0.814 128 A HN 0.582 nan 8.150 nan 0.000 0.446 129 A N -1.574 121.245 122.820 -0.001 0.000 1.898 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 129 A C 2.077 179.629 177.584 -0.054 0.000 1.181 129 A CA 1.470 53.482 52.037 -0.042 0.000 0.620 129 A CB -0.793 18.162 19.000 -0.076 0.000 0.819 129 A HN 0.571 nan 8.150 nan 0.000 0.442 130 Y N 0.346 120.677 120.300 0.051 0.000 2.274 130 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 130 Y C 2.828 178.812 175.900 0.140 0.000 1.145 130 Y CA 1.642 59.832 58.100 0.150 0.000 1.203 130 Y CB -0.010 38.637 38.460 0.312 0.000 0.984 130 Y HN 0.331 nan 8.280 nan 0.000 0.533 131 Q N 0.476 120.408 119.800 0.220 0.000 2.124 131 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 131 Q C 2.003 178.052 176.000 0.082 0.000 0.977 131 Q CA 1.366 57.259 55.803 0.150 0.000 0.850 131 Q CB -0.291 28.515 28.738 0.112 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.056 120.477 120.400 0.035 0.000 2.057 132 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 132 K C 2.240 178.827 176.600 -0.023 0.000 1.049 132 K CA 1.221 57.502 56.287 -0.011 0.000 0.931 132 K CB -0.095 32.383 32.500 -0.036 0.000 0.714 132 K HN -0.019 nan 8.250 nan 0.000 0.440 133 V N 0.849 120.741 119.914 -0.037 0.000 2.295 133 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 133 V C 2.218 178.329 176.094 0.029 0.000 1.049 133 V CA 1.496 63.756 62.300 -0.068 0.000 1.024 133 V CB -0.263 31.460 31.823 -0.166 0.000 0.648 133 V HN 0.110 nan 8.190 nan 0.000 0.447 134 V N -0.090 119.915 119.914 0.152 0.000 2.515 134 V HA -0.187 3.932 4.120 -0.000 0.000 0.250 134 V C 2.605 178.754 176.094 0.093 0.000 1.058 134 V CA 1.803 64.228 62.300 0.208 0.000 1.064 134 V CB -0.567 31.409 31.823 0.256 0.000 0.675 134 V HN 0.554 nan 8.190 nan 0.000 0.461 135 A N 0.071 122.924 122.820 0.056 0.000 1.898 135 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 135 A C 2.384 179.958 177.584 -0.017 0.000 1.181 135 A CA 1.801 53.850 52.037 0.020 0.000 0.620 135 A CB -1.111 17.895 19.000 0.011 0.000 0.819 135 A HN 0.521 nan 8.150 nan 0.000 0.442 136 G N -0.547 108.232 108.800 -0.035 0.000 2.418 136 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 136 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 136 G C 1.509 176.350 174.900 -0.099 0.000 1.158 136 G CA 1.246 46.309 45.100 -0.062 0.000 0.771 136 G HN 0.304 nan 8.290 nan 0.000 0.545 137 V N 1.545 121.376 119.914 -0.139 0.000 2.307 137 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 137 V C 3.334 179.216 176.094 -0.354 0.000 1.045 137 V CA 2.010 64.109 62.300 -0.333 0.000 1.024 137 V CB -0.860 30.763 31.823 -0.333 0.000 0.651 137 V HN 0.472 nan 8.190 nan 0.000 0.449 138 A N 0.281 123.006 122.820 -0.158 0.000 1.908 138 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 138 A C 2.041 179.587 177.584 -0.063 0.000 1.181 138 A CA 2.393 54.383 52.037 -0.080 0.000 0.627 138 A CB -0.904 18.128 19.000 0.053 0.000 0.818 138 A HN 0.700 nan 8.150 nan 0.000 0.445 139 N N -0.099 118.573 118.700 -0.047 0.000 2.166 139 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 139 N C 1.947 177.456 175.510 -0.001 0.000 1.019 139 N CA 0.955 54.000 53.050 -0.008 0.000 0.856 139 N CB -0.233 38.245 38.487 -0.014 0.000 0.993 139 N HN 0.511 nan 8.380 nan 0.000 0.426 140 A N 1.140 123.919 122.820 -0.069 0.000 1.898 140 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 140 A C 2.085 179.658 177.584 -0.018 0.000 1.181 140 A CA 0.986 53.008 52.037 -0.025 0.000 0.620 140 A CB -0.637 18.373 19.000 0.018 0.000 0.819 140 A HN 0.178 nan 8.150 nan 0.000 0.442 141 L N -0.946 120.121 121.223 -0.260 0.000 2.275 141 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 141 L C 2.743 179.607 176.870 -0.011 0.000 1.119 141 L CA 0.797 55.395 54.840 -0.403 0.000 0.790 141 L CB -0.245 41.016 42.059 -1.331 0.000 0.919 141 L HN 0.433 nan 8.230 nan 0.000 0.443 142 A N -1.585 121.281 122.820 0.076 0.000 2.178 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.211 142 A C 1.930 179.681 177.584 0.278 0.000 1.157 142 A CA 0.535 52.643 52.037 0.118 0.000 0.780 142 A CB -0.576 18.433 19.000 0.014 0.000 0.828 142 A HN 0.424 nan 8.150 nan 0.000 0.476 143 H N 0.377 119.548 119.070 0.167 0.000 2.423 143 H HA 0.049 4.605 4.556 -0.000 0.000 0.297 143 H C 1.088 176.529 175.328 0.188 0.000 1.075 143 H CA 1.578 57.710 56.048 0.140 0.000 1.342 143 H CB 0.277 30.090 29.762 0.085 0.000 1.395 143 H HN 0.146 nan 8.280 nan 0.000 0.530 144 K N 0.384 120.913 120.400 0.215 0.000 2.437 144 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 144 K C -0.635 176.095 176.600 0.217 0.000 1.024 144 K CA -0.185 56.179 56.287 0.128 0.000 1.148 144 K CB -0.293 32.278 32.500 0.119 0.000 0.860 144 K HN 0.288 nan 8.250 nan 0.000 0.515 145 Y N 1.768 122.137 120.300 0.116 0.000 2.480 145 Y HA 0.028 4.578 4.550 -0.000 0.000 0.338 145 Y C 1.190 177.183 175.900 0.155 0.000 1.220 145 Y CA 0.282 58.459 58.100 0.128 0.000 1.430 145 Y CB 0.410 38.918 38.460 0.080 0.000 1.311 145 Y HN 0.325 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496