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 1y4b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPHTQR 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 H N 4.997 124.042 119.070 -0.041 0.000 3.195 2 H HA 0.388 4.945 4.556 0.001 0.000 0.241 2 H C -1.373 173.928 175.328 -0.045 0.000 1.823 2 H CA 0.334 56.359 56.048 -0.038 0.000 1.466 2 H CB 0.108 29.853 29.762 -0.029 0.000 1.819 2 H HN 0.524 nan 8.280 nan 0.000 0.575 3 L N 3.073 124.130 121.223 -0.277 0.000 2.329 3 L HA 0.197 4.537 4.340 0.001 0.000 0.279 3 L C 0.654 177.341 176.870 -0.304 0.000 1.014 3 L CA -0.683 53.990 54.840 -0.279 0.000 0.814 3 L CB 2.013 43.964 42.059 -0.180 0.000 1.257 3 L HN 0.366 nan 8.230 nan 0.000 0.424 4 T N 3.598 117.984 114.554 -0.281 0.000 2.898 4 T HA 0.086 4.437 4.350 0.001 0.000 0.301 4 T C -1.710 172.907 174.700 -0.139 0.000 1.049 4 T CA -0.894 61.087 62.100 -0.199 0.000 1.095 4 T CB 1.156 69.933 68.868 -0.152 0.000 0.976 4 T HN 0.419 nan 8.240 nan 0.000 0.539 5 P HA -0.124 nan 4.420 nan 0.000 0.216 5 P C 1.516 178.772 177.300 -0.074 0.000 1.150 5 P CA 0.881 63.932 63.100 -0.081 0.000 0.837 5 P CB 0.149 31.812 31.700 -0.061 0.000 0.786 6 E N 0.074 120.232 120.200 -0.070 0.000 2.274 6 E HA -0.136 4.214 4.350 0.001 0.000 0.194 6 E C 1.622 178.178 176.600 -0.072 0.000 0.996 6 E CA 0.972 57.337 56.400 -0.060 0.000 0.840 6 E CB -0.718 28.953 29.700 -0.048 0.000 0.772 6 E HN 0.418 nan 8.360 nan 0.000 0.491 7 E N 1.587 121.731 120.200 -0.094 0.000 2.033 7 E HA -0.067 4.284 4.350 0.001 0.000 0.189 7 E C 2.039 178.562 176.600 -0.129 0.000 0.979 7 E CA 0.730 57.063 56.400 -0.113 0.000 0.802 7 E CB -0.015 29.606 29.700 -0.132 0.000 0.763 7 E HN 0.164 nan 8.360 nan 0.000 0.449 8 K N 0.856 121.177 120.400 -0.132 0.000 2.074 8 K HA -0.170 4.151 4.320 0.001 0.000 0.209 8 K C 2.393 178.930 176.600 -0.105 0.000 1.048 8 K CA 1.752 57.959 56.287 -0.134 0.000 0.926 8 K CB -0.232 32.197 32.500 -0.118 0.000 0.713 8 K HN 0.060 nan 8.250 nan 0.000 0.444 9 S N 0.184 115.838 115.700 -0.076 0.000 2.489 9 S HA 0.067 4.538 4.470 0.001 0.000 0.228 9 S C 2.082 176.663 174.600 -0.031 0.000 0.995 9 S CA 0.536 58.708 58.200 -0.047 0.000 0.934 9 S CB 0.093 63.271 63.200 -0.037 0.000 0.771 9 S HN 0.279 nan 8.310 nan 0.000 0.522 10 A N 1.336 124.130 122.820 -0.044 0.000 1.929 10 A HA 0.190 4.511 4.320 0.001 0.000 0.216 10 A C 2.310 179.909 177.584 0.025 0.000 1.176 10 A CA 1.292 53.319 52.037 -0.016 0.000 0.628 10 A CB -0.941 18.038 19.000 -0.034 0.000 0.816 10 A HN 0.427 nan 8.150 nan 0.000 0.444 11 V N -0.504 119.367 119.914 -0.071 0.000 2.237 11 V HA -0.231 3.890 4.120 0.001 0.000 0.245 11 V C 2.754 178.891 176.094 0.071 0.000 1.046 11 V CA 2.560 64.762 62.300 -0.162 0.000 1.007 11 V CB -1.243 30.317 31.823 -0.437 0.000 0.638 11 V HN 0.569 nan 8.190 nan 0.000 0.445 12 T N 0.402 114.962 114.554 0.010 0.000 2.635 12 T HA -0.266 4.085 4.350 0.001 0.000 0.267 12 T C 1.962 176.757 174.700 0.158 0.000 1.040 12 T CA 2.039 64.187 62.100 0.081 0.000 1.156 12 T CB -0.515 68.360 68.868 0.013 0.000 0.863 12 T HN 0.578 nan 8.240 nan 0.000 0.430 13 A N 0.340 123.219 122.820 0.099 0.000 2.019 13 A HA 0.034 4.355 4.320 0.001 0.000 0.219 13 A C 2.219 179.859 177.584 0.093 0.000 1.164 13 A CA 1.186 53.273 52.037 0.085 0.000 0.644 13 A CB -0.616 18.410 19.000 0.043 0.000 0.805 13 A HN 0.452 nan 8.150 nan 0.000 0.449 14 L N -1.739 119.561 121.223 0.129 0.000 2.131 14 L HA -0.008 4.333 4.340 0.001 0.000 0.206 14 L C 2.253 179.201 176.870 0.131 0.000 1.087 14 L CA 1.225 56.079 54.840 0.024 0.000 0.767 14 L CB -0.375 41.717 42.059 0.055 0.000 0.917 14 L HN 0.670 nan 8.230 nan 0.000 0.441 15 W N 0.426 121.796 121.300 0.117 0.000 2.342 15 W HA -0.173 4.488 4.660 0.001 0.000 0.297 15 W C 1.941 178.529 176.519 0.115 0.000 1.213 15 W CA 1.214 58.654 57.345 0.158 0.000 1.251 15 W CB -0.288 29.288 29.460 0.194 0.000 1.136 15 W HN 0.385 nan 8.180 nan 0.000 0.526 16 G N 0.608 109.523 108.800 0.192 0.000 2.516 16 G HA2 -0.289 3.672 3.960 0.001 0.000 0.221 16 G HA3 -0.289 3.672 3.960 0.001 0.000 0.221 16 G C 1.372 176.283 174.900 0.018 0.000 1.107 16 G CA 0.759 45.911 45.100 0.086 0.000 0.747 16 G HN 0.290 nan 8.290 nan 0.000 0.567 17 K N -0.307 120.112 120.400 0.032 0.000 2.372 17 K HA 0.265 4.586 4.320 0.001 0.000 0.200 17 K C -0.129 176.526 176.600 0.091 0.000 1.022 17 K CA -0.315 56.029 56.287 0.095 0.000 1.125 17 K CB 1.342 33.980 32.500 0.230 0.000 0.855 17 K HN 0.108 nan 8.250 nan 0.000 0.524 18 V N 2.728 122.565 119.914 -0.129 0.000 2.498 18 V HA 0.037 4.158 4.120 0.001 0.000 0.279 18 V C 0.171 176.080 176.094 -0.308 0.000 1.048 18 V CA -0.831 61.300 62.300 -0.282 0.000 0.967 18 V CB 1.082 32.418 31.823 -0.811 0.000 0.988 18 V HN 0.247 nan 8.190 nan 0.000 0.473 19 N N 4.739 123.281 118.700 -0.263 0.000 2.482 19 N HA 0.099 4.840 4.740 0.001 0.000 0.242 19 N C 0.802 176.172 175.510 -0.233 0.000 1.100 19 N CA 0.064 52.993 53.050 -0.201 0.000 0.946 19 N CB 1.458 39.861 38.487 -0.139 0.000 1.227 19 N HN 0.392 nan 8.380 nan 0.000 0.508 20 V N 3.521 123.311 119.914 -0.207 0.000 2.287 20 V HA -0.284 3.837 4.120 0.001 0.000 0.248 20 V C 1.370 177.416 176.094 -0.080 0.000 1.053 20 V CA 1.938 64.155 62.300 -0.138 0.000 1.027 20 V CB -0.470 31.327 31.823 -0.042 0.000 0.646 20 V HN 0.582 nan 8.190 nan 0.000 0.447 21 D N -0.149 120.214 120.400 -0.062 0.000 2.106 21 D HA -0.192 4.448 4.640 0.001 0.000 0.191 21 D C 2.230 178.494 176.300 -0.060 0.000 0.997 21 D CA 1.756 55.730 54.000 -0.044 0.000 0.834 21 D CB -0.225 40.554 40.800 -0.034 0.000 0.956 21 D HN 0.570 nan 8.370 nan 0.000 0.448 22 E N 0.026 120.177 120.200 -0.082 0.000 2.031 22 E HA -0.118 4.233 4.350 0.001 0.000 0.193 22 E C 2.324 178.860 176.600 -0.106 0.000 0.994 22 E CA 0.799 57.154 56.400 -0.075 0.000 0.800 22 E CB -0.057 29.612 29.700 -0.053 0.000 0.752 22 E HN 0.085 nan 8.360 nan 0.000 0.447 23 V N 1.074 120.873 119.914 -0.192 0.000 2.343 23 V HA -0.210 3.911 4.120 0.001 0.000 0.247 23 V C 2.373 178.397 176.094 -0.117 0.000 1.051 23 V CA 2.000 64.173 62.300 -0.211 0.000 1.036 23 V CB -1.061 30.579 31.823 -0.305 0.000 0.654 23 V HN 0.424 nan 8.190 nan 0.000 0.451 24 G N 0.107 108.857 108.800 -0.083 0.000 2.440 24 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 24 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 24 G C 1.635 176.498 174.900 -0.061 0.000 1.154 24 G CA 0.999 46.065 45.100 -0.056 0.000 0.767 24 G HN 0.586 nan 8.290 nan 0.000 0.552 25 G N 0.396 109.164 108.800 -0.054 0.000 2.418 25 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 25 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 25 G C 1.577 176.447 174.900 -0.051 0.000 1.158 25 G CA 1.238 46.311 45.100 -0.046 0.000 0.771 25 G HN 0.536 nan 8.290 nan 0.000 0.545 26 E N 0.285 120.449 120.200 -0.060 0.000 2.106 26 E HA 0.058 4.409 4.350 0.001 0.000 0.192 26 E C 2.722 179.285 176.600 -0.062 0.000 0.984 26 E CA 1.071 57.431 56.400 -0.066 0.000 0.806 26 E CB -0.230 29.429 29.700 -0.068 0.000 0.750 26 E HN 0.339 nan 8.360 nan 0.000 0.458 27 A N 0.738 123.519 122.820 -0.065 0.000 1.841 27 A HA -0.136 4.185 4.320 0.001 0.000 0.214 27 A C 2.135 179.697 177.584 -0.038 0.000 1.195 27 A CA 1.284 53.288 52.037 -0.054 0.000 0.611 27 A CB -0.821 18.135 19.000 -0.073 0.000 0.835 27 A HN 0.377 nan 8.150 nan 0.000 0.443 28 L N 0.290 121.480 121.223 -0.055 0.000 2.083 28 L HA -0.044 4.297 4.340 0.001 0.000 0.209 28 L C 2.347 179.187 176.870 -0.049 0.000 1.083 28 L CA 2.211 57.016 54.840 -0.059 0.000 0.752 28 L CB -1.024 40.975 42.059 -0.101 0.000 0.899 28 L HN 0.330 nan 8.230 nan 0.000 0.433 29 G N -0.973 107.801 108.800 -0.043 0.000 2.433 29 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 29 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 29 G C 1.787 176.676 174.900 -0.018 0.000 1.186 29 G CA 0.687 45.768 45.100 -0.032 0.000 0.779 29 G HN 0.359 nan 8.290 nan 0.000 0.543 30 R N -0.584 119.904 120.500 -0.020 0.000 2.152 30 R HA 0.015 4.356 4.340 0.001 0.000 0.232 30 R C 2.457 178.772 176.300 0.024 0.000 1.117 30 R CA 0.894 56.987 56.100 -0.011 0.000 0.981 30 R CB -0.329 29.959 30.300 -0.019 0.000 0.870 30 R HN 0.392 nan 8.270 nan 0.000 0.451 31 L N 0.741 121.998 121.223 0.057 0.000 2.027 31 L HA -0.118 4.223 4.340 0.001 0.000 0.206 31 L C 1.766 178.715 176.870 0.133 0.000 1.074 31 L CA 1.683 56.606 54.840 0.139 0.000 0.745 31 L CB -0.232 41.894 42.059 0.112 0.000 0.898 31 L HN 0.114 nan 8.230 nan 0.000 0.433 32 L N -1.574 119.693 121.223 0.073 0.000 2.201 32 L HA -0.141 4.200 4.340 0.001 0.000 0.212 32 L C 2.283 179.183 176.870 0.051 0.000 1.105 32 L CA 0.594 55.476 54.840 0.071 0.000 0.775 32 L CB -0.538 41.544 42.059 0.038 0.000 0.913 32 L HN 0.154 nan 8.230 nan 0.000 0.440 33 V N -1.269 118.657 119.914 0.021 0.000 2.500 33 V HA -0.113 4.008 4.120 0.001 0.000 0.243 33 V C 2.229 178.296 176.094 -0.043 0.000 1.039 33 V CA 0.894 63.191 62.300 -0.005 0.000 1.053 33 V CB 0.508 32.319 31.823 -0.019 0.000 0.695 33 V HN 0.147 nan 8.190 nan 0.000 0.463 34 V N -1.531 118.324 119.914 -0.099 0.000 2.488 34 V HA -0.060 4.061 4.120 0.001 0.000 0.246 34 V C 0.710 176.558 176.094 -0.411 0.000 1.046 34 V CA 1.202 63.323 62.300 -0.298 0.000 1.053 34 V CB -0.455 31.097 31.823 -0.452 0.000 0.679 34 V HN 0.584 nan 8.190 nan 0.000 0.458 35 Y N -0.437 119.892 120.300 0.048 0.000 2.837 35 Y HA 0.393 4.944 4.550 0.001 0.000 0.356 35 Y C -1.806 174.115 175.900 0.035 0.000 1.035 35 Y CA -2.849 55.297 58.100 0.077 0.000 1.165 35 Y CB 0.521 38.997 38.460 0.027 0.000 1.147 35 Y HN 0.168 nan 8.280 nan 0.000 0.628 36 P HA -0.270 nan 4.420 nan 0.000 0.217 36 P C 1.537 178.921 177.300 0.141 0.000 1.148 36 P CA 1.926 65.106 63.100 0.134 0.000 0.834 36 P CB 0.030 31.798 31.700 0.113 0.000 0.783 37 H N -1.263 117.867 119.070 0.101 0.000 2.521 37 H HA 0.000 4.557 4.556 0.002 0.000 0.286 37 H C 1.033 176.402 175.328 0.068 0.000 1.034 37 H CA 1.772 57.855 56.048 0.058 0.000 1.278 37 H CB -1.612 28.177 29.762 0.045 0.000 1.386 37 H HN 0.170 nan 8.280 nan 0.000 0.567 38 T N -1.341 113.056 114.554 -0.261 0.000 3.113 38 T HA -0.076 4.275 4.350 0.001 0.000 0.263 38 T C 1.609 176.411 174.700 0.170 0.000 1.143 38 T CA 0.566 62.652 62.100 -0.023 0.000 1.090 38 T CB -0.209 68.681 68.868 0.037 0.000 0.922 38 T HN 0.435 nan 8.240 nan 0.000 0.521 39 Q N 1.026 120.887 119.800 0.101 0.000 2.500 39 Q HA -0.030 4.311 4.340 0.001 0.000 0.213 39 Q C 2.493 178.481 176.000 -0.020 0.000 0.974 39 Q CA 0.630 56.517 55.803 0.139 0.000 0.918 39 Q CB -0.261 28.533 28.738 0.094 0.000 0.980 39 Q HN 0.752 nan 8.270 nan 0.000 0.505 40 R N -0.022 120.338 120.500 -0.234 0.000 2.159 40 R HA -0.133 4.208 4.340 0.001 0.000 0.237 40 R C 0.894 176.825 176.300 -0.614 0.000 1.131 40 R CA 1.401 57.220 56.100 -0.468 0.000 0.982 40 R CB -0.440 29.460 30.300 -0.667 0.000 0.868 40 R HN 0.197 nan 8.270 nan 0.000 0.453 41 F N -0.343 119.397 119.950 -0.350 0.000 2.797 41 F HA 0.256 4.783 4.527 0.001 0.000 0.302 41 F C 0.361 175.594 175.800 -0.946 0.000 1.130 41 F CA -0.059 57.541 58.000 -0.666 0.000 1.387 41 F CB 0.299 38.759 39.000 -0.900 0.000 1.107 41 F HN -0.115 nan 8.300 nan 0.000 0.577 42 F N -0.598 119.256 119.950 -0.161 0.000 2.815 42 F HA 0.253 4.781 4.527 0.001 0.000 0.335 42 F C 1.457 177.136 175.800 -0.201 0.000 1.179 42 F CA -0.841 56.899 58.000 -0.432 0.000 1.204 42 F CB -0.299 38.310 39.000 -0.652 0.000 1.050 42 F HN -0.158 nan 8.300 nan 0.000 0.510 43 E N 0.349 120.556 120.200 0.011 0.000 2.097 43 E HA -0.218 4.133 4.350 0.001 0.000 0.196 43 E C 2.191 178.864 176.600 0.123 0.000 1.000 43 E CA 1.918 58.350 56.400 0.053 0.000 0.804 43 E CB -0.339 29.366 29.700 0.009 0.000 0.740 43 E HN 0.428 nan 8.360 nan 0.000 0.454 44 S N 0.039 115.832 115.700 0.155 0.000 2.555 44 S HA -0.046 4.424 4.470 0.001 0.000 0.230 44 S C 1.665 176.478 174.600 0.355 0.000 0.978 44 S CA 0.121 58.448 58.200 0.213 0.000 0.934 44 S CB -0.318 63.001 63.200 0.200 0.000 0.766 44 S HN 0.016 nan 8.310 nan 0.000 0.533 45 F N 2.786 122.802 119.950 0.109 0.000 2.407 45 F HA 0.359 4.887 4.527 0.002 0.000 0.299 45 F C 1.890 177.721 175.800 0.052 0.000 1.097 45 F CA 0.033 58.085 58.000 0.087 0.000 1.422 45 F CB -0.719 38.343 39.000 0.104 0.000 1.067 45 F HN 0.559 nan 8.300 nan 0.000 0.539 46 G N -0.644 108.296 108.800 0.233 0.000 2.265 46 G HA2 -0.106 3.855 3.960 0.001 0.000 0.246 46 G HA3 -0.106 3.855 3.960 0.001 0.000 0.246 46 G C -1.459 173.506 174.900 0.109 0.000 1.299 46 G CA -0.628 44.549 45.100 0.128 0.000 1.117 46 G HN -0.005 nan 8.290 nan 0.000 0.485 47 D N 0.557 121.002 120.400 0.075 0.000 2.348 47 D HA 0.546 5.187 4.640 0.001 0.000 0.253 47 D C 0.989 177.328 176.300 0.065 0.000 1.161 47 D CA 0.102 54.138 54.000 0.060 0.000 0.876 47 D CB 0.593 41.416 40.800 0.039 0.000 1.160 47 D HN 0.466 nan 8.370 nan 0.000 0.459 48 L N 2.645 123.906 121.223 0.062 0.000 3.393 48 L HA 0.118 4.459 4.340 0.001 0.000 0.319 48 L C 1.438 178.333 176.870 0.042 0.000 1.309 48 L CA -0.221 54.655 54.840 0.059 0.000 0.962 48 L CB 0.377 42.482 42.059 0.077 0.000 1.391 48 L HN 0.274 nan 8.230 nan 0.000 0.607 49 S N -1.451 114.270 115.700 0.034 0.000 2.461 49 S HA 0.010 4.481 4.470 0.001 0.000 0.228 49 S C 1.030 175.641 174.600 0.019 0.000 1.005 49 S CA 0.673 58.888 58.200 0.026 0.000 0.942 49 S CB -0.342 62.871 63.200 0.022 0.000 0.776 49 S HN 0.541 nan 8.310 nan 0.000 0.514 50 T N -2.537 112.028 114.554 0.018 0.000 2.896 50 T HA 0.544 4.895 4.350 0.001 0.000 0.297 50 T C -2.850 171.855 174.700 0.008 0.000 1.108 50 T CA -1.922 60.184 62.100 0.010 0.000 1.004 50 T CB 1.825 70.697 68.868 0.007 0.000 1.159 50 T HN -0.264 nan 8.240 nan 0.000 0.499 51 P HA -0.054 nan 4.420 nan 0.000 0.215 51 P C 0.656 177.953 177.300 -0.005 0.000 1.153 51 P CA 1.330 64.427 63.100 -0.004 0.000 0.853 51 P CB -0.112 31.582 31.700 -0.010 0.000 0.788 52 D N -0.316 120.081 120.400 -0.005 0.000 2.117 52 D HA -0.150 4.491 4.640 0.001 0.000 0.197 52 D C 2.053 178.352 176.300 -0.002 0.000 0.987 52 D CA 1.486 55.482 54.000 -0.006 0.000 0.829 52 D CB -0.787 40.010 40.800 -0.006 0.000 0.961 52 D HN 0.076 nan 8.370 nan 0.000 0.460 53 A N 0.482 123.305 122.820 0.005 0.000 1.902 53 A HA -0.124 4.197 4.320 0.001 0.000 0.217 53 A C 2.358 179.951 177.584 0.016 0.000 1.181 53 A CA 1.030 53.073 52.037 0.011 0.000 0.623 53 A CB -0.759 18.252 19.000 0.018 0.000 0.818 53 A HN 0.155 nan 8.150 nan 0.000 0.443 54 V N -0.069 119.854 119.914 0.016 0.000 2.307 54 V HA -0.243 3.878 4.120 0.001 0.000 0.245 54 V C 2.638 178.736 176.094 0.007 0.000 1.045 54 V CA 1.909 64.221 62.300 0.020 0.000 1.024 54 V CB -0.624 31.208 31.823 0.015 0.000 0.651 54 V HN 0.493 nan 8.190 nan 0.000 0.449 55 M N 0.502 120.099 119.600 -0.006 0.000 2.229 55 M HA -0.012 4.469 4.480 0.001 0.000 0.264 55 M C 2.213 178.503 176.300 -0.016 0.000 1.063 55 M CA 1.830 57.120 55.300 -0.017 0.000 1.114 55 M CB -1.693 30.892 32.600 -0.026 0.000 1.387 55 M HN 0.432 nan 8.290 nan 0.000 0.420 56 G N 0.162 108.955 108.800 -0.011 0.000 2.572 56 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 56 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 56 G C 0.807 175.699 174.900 -0.014 0.000 1.133 56 G CA -0.146 44.947 45.100 -0.013 0.000 0.791 56 G HN 0.418 nan 8.290 nan 0.000 0.538 57 N N 1.501 120.198 118.700 -0.006 0.000 2.427 57 N HA 0.073 4.814 4.740 0.001 0.000 0.269 57 N C -1.203 174.284 175.510 -0.039 0.000 1.235 57 N CA -1.393 51.651 53.050 -0.009 0.000 0.934 57 N CB 1.902 40.406 38.487 0.028 0.000 1.121 57 N HN 0.025 nan 8.380 nan 0.000 0.480 58 P HA -0.101 nan 4.420 nan 0.000 0.220 58 P C 0.746 177.968 177.300 -0.131 0.000 1.148 58 P CA 1.143 64.198 63.100 -0.076 0.000 0.803 58 P CB 0.494 32.154 31.700 -0.067 0.000 0.782 59 K N -0.409 119.850 120.400 -0.236 0.000 2.155 59 K HA -0.008 4.313 4.320 0.001 0.000 0.203 59 K C 2.038 178.391 176.600 -0.412 0.000 1.052 59 K CA 0.653 56.648 56.287 -0.487 0.000 0.948 59 K CB -0.346 31.582 32.500 -0.953 0.000 0.728 59 K HN -0.032 nan 8.250 nan 0.000 0.448 60 V N 1.507 121.335 119.914 -0.144 0.000 2.358 60 V HA -0.220 3.901 4.120 0.001 0.000 0.246 60 V C 1.970 178.086 176.094 0.036 0.000 1.047 60 V CA 1.644 63.998 62.300 0.089 0.000 1.035 60 V CB -0.226 31.648 31.823 0.085 0.000 0.658 60 V HN 0.254 nan 8.190 nan 0.000 0.452 61 K N -0.056 120.335 120.400 -0.015 0.000 2.097 61 K HA -0.085 4.236 4.320 0.001 0.000 0.205 61 K C 2.210 178.810 176.600 -0.002 0.000 1.050 61 K CA 1.394 57.671 56.287 -0.016 0.000 0.938 61 K CB -0.305 32.179 32.500 -0.028 0.000 0.718 61 K HN 0.478 nan 8.250 nan 0.000 0.442 62 A N 0.396 123.213 122.820 -0.004 0.000 1.968 62 A HA -0.168 4.153 4.320 0.001 0.000 0.217 62 A C 1.879 179.525 177.584 0.103 0.000 1.169 62 A CA 1.436 53.486 52.037 0.022 0.000 0.638 62 A CB -0.554 18.437 19.000 -0.015 0.000 0.812 62 A HN 0.312 nan 8.150 nan 0.000 0.446 63 H N -0.043 119.045 119.070 0.031 0.000 2.363 63 H HA 0.032 4.589 4.556 0.001 0.000 0.301 63 H C 2.159 177.548 175.328 0.101 0.000 1.074 63 H CA 1.520 57.645 56.048 0.129 0.000 1.354 63 H CB -0.709 29.232 29.762 0.299 0.000 1.397 63 H HN 0.299 nan 8.280 nan 0.000 0.516 64 G N 0.741 109.515 108.800 -0.044 0.000 2.476 64 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 64 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 64 G C 1.775 176.643 174.900 -0.053 0.000 1.164 64 G CA 0.969 46.008 45.100 -0.101 0.000 0.768 64 G HN 0.465 nan 8.290 nan 0.000 0.560 65 K N 0.457 120.854 120.400 -0.004 0.000 2.097 65 K HA -0.097 4.224 4.320 0.001 0.000 0.206 65 K C 2.442 179.077 176.600 0.058 0.000 1.049 65 K CA 1.586 57.888 56.287 0.025 0.000 0.933 65 K CB -0.174 32.342 32.500 0.026 0.000 0.717 65 K HN 0.303 nan 8.250 nan 0.000 0.442 66 K N 0.214 120.657 120.400 0.072 0.000 2.025 66 K HA -0.090 4.231 4.320 0.001 0.000 0.207 66 K C 1.895 178.557 176.600 0.104 0.000 1.049 66 K CA 1.205 57.561 56.287 0.116 0.000 0.933 66 K CB 0.010 32.629 32.500 0.198 0.000 0.714 66 K HN -0.036 nan 8.250 nan 0.000 0.438 67 V N 1.020 120.938 119.914 0.005 0.000 2.295 67 V HA -0.229 3.891 4.120 0.001 0.000 0.246 67 V C 2.139 178.294 176.094 0.102 0.000 1.049 67 V CA 1.527 63.832 62.300 0.009 0.000 1.024 67 V CB -0.319 31.418 31.823 -0.143 0.000 0.648 67 V HN 0.308 nan 8.190 nan 0.000 0.447 68 L N 0.513 121.794 121.223 0.097 0.000 2.395 68 L HA 0.101 4.442 4.340 0.001 0.000 0.218 68 L C 2.272 179.335 176.870 0.322 0.000 1.130 68 L CA 1.651 56.615 54.840 0.207 0.000 0.826 68 L CB -0.910 41.235 42.059 0.143 0.000 0.941 68 L HN 0.309 nan 8.230 nan 0.000 0.451 69 G N -1.182 107.754 108.800 0.227 0.000 2.404 69 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 69 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 69 G C 1.661 176.714 174.900 0.255 0.000 1.174 69 G CA 0.657 45.893 45.100 0.225 0.000 0.780 69 G HN 0.478 nan 8.290 nan 0.000 0.537 70 A N 0.221 123.191 122.820 0.251 0.000 1.933 70 A HA 0.081 4.402 4.320 0.001 0.000 0.218 70 A C 2.173 179.990 177.584 0.387 0.000 1.175 70 A CA 1.529 53.739 52.037 0.289 0.000 0.628 70 A CB -0.535 18.648 19.000 0.306 0.000 0.814 70 A HN 0.396 nan 8.150 nan 0.000 0.444 71 F N 0.647 120.724 119.950 0.211 0.000 2.102 71 F HA -0.146 4.382 4.527 0.002 0.000 0.298 71 F C 2.722 178.600 175.800 0.130 0.000 1.105 71 F CA 1.831 59.934 58.000 0.171 0.000 1.239 71 F CB -0.396 38.648 39.000 0.073 0.000 0.991 71 F HN 0.231 nan 8.300 nan 0.000 0.474 72 S N 0.058 116.016 115.700 0.431 0.000 2.374 72 S HA -0.235 4.236 4.470 0.001 0.000 0.227 72 S C 1.791 176.476 174.600 0.142 0.000 1.037 72 S CA 1.937 60.361 58.200 0.373 0.000 1.024 72 S CB -0.633 62.963 63.200 0.660 0.000 0.861 72 S HN 0.499 nan 8.310 nan 0.000 0.456 73 D N 0.637 121.122 120.400 0.141 0.000 2.117 73 D HA -0.026 4.615 4.640 0.001 0.000 0.197 73 D C 2.130 178.449 176.300 0.032 0.000 0.987 73 D CA 1.239 55.290 54.000 0.085 0.000 0.829 73 D CB -1.096 39.737 40.800 0.055 0.000 0.961 73 D HN 0.542 nan 8.370 nan 0.000 0.460 74 G N 0.947 109.690 108.800 -0.095 0.000 2.450 74 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 74 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 74 G C 1.625 176.419 174.900 -0.176 0.000 1.130 74 G CA 0.141 45.114 45.100 -0.212 0.000 0.760 74 G HN 0.279 nan 8.290 nan 0.000 0.557 75 L N 0.399 121.444 121.223 -0.297 0.000 2.549 75 L HA 0.072 4.413 4.340 0.001 0.000 0.229 75 L C 2.572 179.307 176.870 -0.225 0.000 1.158 75 L CA 0.549 55.176 54.840 -0.355 0.000 0.842 75 L CB -0.064 41.672 42.059 -0.538 0.000 0.952 75 L HN 0.338 nan 8.230 nan 0.000 0.452 76 A N -2.019 120.701 122.820 -0.166 0.000 2.503 76 A HA 0.140 4.461 4.320 0.001 0.000 0.263 76 A C 0.348 177.624 177.584 -0.513 0.000 1.258 76 A CA -0.145 51.723 52.037 -0.281 0.000 0.936 76 A CB -0.337 18.494 19.000 -0.282 0.000 1.070 76 A HN 0.448 nan 8.150 nan 0.000 0.522 77 H N -0.859 118.103 119.070 -0.180 0.000 2.750 77 H HA 0.318 4.875 4.556 0.001 0.000 0.239 77 H C 0.885 176.116 175.328 -0.163 0.000 1.210 77 H CA -0.320 55.624 56.048 -0.172 0.000 0.936 77 H CB 0.069 29.698 29.762 -0.222 0.000 2.074 77 H HN 0.254 nan 8.280 nan 0.000 0.622 78 L N 0.039 121.206 121.223 -0.093 0.000 2.450 78 L HA -0.124 4.217 4.340 0.001 0.000 0.224 78 L C 0.848 177.671 176.870 -0.078 0.000 1.149 78 L CA 1.081 55.859 54.840 -0.105 0.000 0.816 78 L CB 0.088 42.063 42.059 -0.141 0.000 0.932 78 L HN 0.370 nan 8.230 nan 0.000 0.449 79 D N -0.761 119.601 120.400 -0.064 0.000 2.339 79 D HA -0.005 4.636 4.640 0.001 0.000 0.217 79 D C 0.450 176.726 176.300 -0.040 0.000 1.050 79 D CA 0.526 54.496 54.000 -0.051 0.000 0.856 79 D CB 0.168 40.938 40.800 -0.050 0.000 0.922 79 D HN 0.119 nan 8.370 nan 0.000 0.518 80 N N 0.389 119.069 118.700 -0.035 0.000 2.673 80 N HA 0.128 4.869 4.740 0.001 0.000 0.265 80 N C 0.765 176.232 175.510 -0.072 0.000 1.709 80 N CA -0.044 52.979 53.050 -0.045 0.000 0.792 80 N CB 0.110 38.577 38.487 -0.033 0.000 1.286 80 N HN -0.119 nan 8.380 nan 0.000 0.506 81 L N 0.217 121.407 121.223 -0.056 0.000 2.046 81 L HA -0.092 4.249 4.340 0.001 0.000 0.208 81 L C 2.012 178.884 176.870 0.003 0.000 1.077 81 L CA 1.078 55.907 54.840 -0.019 0.000 0.747 81 L CB -0.102 41.989 42.059 0.054 0.000 0.896 81 L HN 0.263 nan 8.230 nan 0.000 0.432 82 K N 0.167 120.542 120.400 -0.041 0.000 2.044 82 K HA -0.158 4.163 4.320 0.001 0.000 0.210 82 K C 2.013 178.592 176.600 -0.034 0.000 1.049 82 K CA 1.639 57.882 56.287 -0.073 0.000 0.927 82 K CB -0.590 31.770 32.500 -0.234 0.000 0.713 82 K HN 0.373 nan 8.250 nan 0.000 0.443 83 G N -1.033 107.724 108.800 -0.072 0.000 2.430 83 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 83 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 83 G C 1.388 176.202 174.900 -0.144 0.000 1.146 83 G CA 1.049 46.106 45.100 -0.071 0.000 0.793 83 G HN 0.254 nan 8.290 nan 0.000 0.537 84 T N 0.823 115.216 114.554 -0.268 0.000 2.821 84 T HA -0.012 4.339 4.350 0.001 0.000 0.267 84 T C 1.453 175.849 174.700 -0.506 0.000 1.046 84 T CA 0.654 62.431 62.100 -0.538 0.000 1.139 84 T CB -0.209 68.127 68.868 -0.885 0.000 0.871 84 T HN 0.201 nan 8.240 nan 0.000 0.454 85 F N 0.750 120.630 119.950 -0.118 0.000 2.664 85 F HA 0.556 5.084 4.527 0.002 0.000 0.303 85 F C 1.968 177.754 175.800 -0.022 0.000 1.092 85 F CA -1.205 56.745 58.000 -0.084 0.000 1.305 85 F CB -0.693 38.239 39.000 -0.113 0.000 1.054 85 F HN 0.082 nan 8.300 nan 0.000 0.565 86 A N 0.307 123.205 122.820 0.130 0.000 1.883 86 A HA -0.256 4.065 4.320 0.001 0.000 0.217 86 A C 2.427 180.087 177.584 0.127 0.000 1.186 86 A CA 2.689 54.811 52.037 0.142 0.000 0.624 86 A CB -1.269 17.791 19.000 0.101 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.444 87 T N -2.697 111.913 114.554 0.093 0.000 2.821 87 T HA -0.059 4.292 4.350 0.001 0.000 0.267 87 T C 1.684 176.455 174.700 0.118 0.000 1.046 87 T CA 1.350 63.500 62.100 0.083 0.000 1.139 87 T CB -0.353 68.547 68.868 0.053 0.000 0.871 87 T HN 0.065 nan 8.240 nan 0.000 0.454 88 L N 1.610 122.934 121.223 0.169 0.000 2.131 88 L HA 0.082 4.423 4.340 0.001 0.000 0.210 88 L C 2.934 179.965 176.870 0.268 0.000 1.092 88 L CA 1.254 56.239 54.840 0.240 0.000 0.759 88 L CB -1.512 40.704 42.059 0.262 0.000 0.903 88 L HN 0.433 nan 8.230 nan 0.000 0.435 89 S N -0.763 115.050 115.700 0.189 0.000 2.348 89 S HA -0.200 4.271 4.470 0.001 0.000 0.221 89 S C 1.900 176.587 174.600 0.145 0.000 1.033 89 S CA 1.413 59.742 58.200 0.214 0.000 1.010 89 S CB -0.057 63.283 63.200 0.234 0.000 0.891 89 S HN 0.493 nan 8.310 nan 0.000 0.442 90 E N 0.119 120.369 120.200 0.084 0.000 2.097 90 E HA -0.198 4.152 4.350 0.001 0.000 0.196 90 E C 2.069 178.639 176.600 -0.050 0.000 1.000 90 E CA 1.521 57.922 56.400 0.001 0.000 0.804 90 E CB -0.279 29.442 29.700 0.036 0.000 0.740 90 E HN 0.424 nan 8.360 nan 0.000 0.454 91 L N 0.109 121.334 121.223 0.003 0.000 2.093 91 L HA -0.138 4.203 4.340 0.001 0.000 0.208 91 L C 1.870 178.662 176.870 -0.130 0.000 1.085 91 L CA 1.880 56.683 54.840 -0.062 0.000 0.755 91 L CB -0.266 41.771 42.059 -0.037 0.000 0.904 91 L HN 0.086 nan 8.230 nan 0.000 0.435 92 H N -2.185 116.861 119.070 -0.041 0.000 2.423 92 H HA -0.153 4.404 4.556 0.001 0.000 0.297 92 H C 2.344 177.594 175.328 -0.130 0.000 1.075 92 H CA 1.809 57.870 56.048 0.022 0.000 1.342 92 H CB -0.380 29.548 29.762 0.276 0.000 1.395 92 H HN 0.542 nan 8.280 nan 0.000 0.530 93 C N 0.213 119.296 119.300 -0.361 0.000 2.587 93 C HA -0.083 4.378 4.460 0.001 0.000 0.282 93 C C 2.299 177.059 174.990 -0.385 0.000 1.277 93 C CA 0.982 59.545 59.018 -0.759 0.000 1.702 93 C CB -0.445 26.510 27.740 -1.309 0.000 2.113 93 C HN 0.536 nan 8.230 nan 0.000 0.490 94 D N 0.249 120.468 120.400 -0.302 0.000 2.123 94 D HA -0.052 4.589 4.640 0.001 0.000 0.200 94 D C 2.157 178.272 176.300 -0.307 0.000 0.976 94 D CA 1.335 55.228 54.000 -0.178 0.000 0.831 94 D CB -0.213 40.551 40.800 -0.059 0.000 0.974 94 D HN 0.438 nan 8.370 nan 0.000 0.469 95 K N -0.637 119.540 120.400 -0.372 0.000 2.287 95 K HA 0.277 4.598 4.320 0.001 0.000 0.199 95 K C 1.954 178.210 176.600 -0.573 0.000 1.061 95 K CA 0.149 56.200 56.287 -0.394 0.000 0.976 95 K CB 0.318 32.693 32.500 -0.209 0.000 0.898 95 K HN 0.017 nan 8.250 nan 0.000 0.492 96 L N -0.031 120.896 121.223 -0.494 0.000 2.416 96 L HA 0.108 4.449 4.340 0.001 0.000 0.216 96 L C -0.366 176.385 176.870 -0.198 0.000 1.098 96 L CA -0.011 54.632 54.840 -0.327 0.000 0.840 96 L CB -0.284 41.589 42.059 -0.310 0.000 0.981 96 L HN 0.363 nan 8.230 nan 0.000 0.462 97 H N -0.440 118.623 119.070 -0.012 0.000 2.677 97 H HA -0.106 4.451 4.556 0.001 0.000 0.321 97 H C -0.421 174.976 175.328 0.115 0.000 1.171 97 H CA 0.118 56.194 56.048 0.047 0.000 1.139 97 H CB -2.092 27.707 29.762 0.061 0.000 1.515 97 H HN 0.049 nan 8.280 nan 0.000 0.423 98 V N 1.471 121.444 119.914 0.098 0.000 2.383 98 V HA 0.042 4.163 4.120 0.001 0.000 0.275 98 V C 0.991 177.060 176.094 -0.041 0.000 1.036 98 V CA -0.632 61.582 62.300 -0.144 0.000 0.889 98 V CB 1.841 33.512 31.823 -0.252 0.000 0.985 98 V HN 0.325 nan 8.190 nan 0.000 0.459 99 D N 7.606 127.972 120.400 -0.056 0.000 2.472 99 D HA 0.074 4.715 4.640 0.001 0.000 0.248 99 D C -1.501 174.495 176.300 -0.507 0.000 1.174 99 D CA -1.600 52.319 54.000 -0.136 0.000 0.883 99 D CB 1.795 42.587 40.800 -0.013 0.000 1.149 99 D HN 0.239 nan 8.370 nan 0.000 0.488 100 P HA -0.136 nan 4.420 nan 0.000 0.221 100 P C 0.975 177.883 177.300 -0.654 0.000 1.145 100 P CA 0.736 63.241 63.100 -0.991 0.000 0.795 100 P CB 0.312 31.636 31.700 -0.627 0.000 0.775 101 E N 0.501 120.470 120.200 -0.385 0.000 2.160 101 E HA -0.216 4.135 4.350 0.001 0.000 0.195 101 E C 1.513 177.965 176.600 -0.247 0.000 0.991 101 E CA 1.616 57.877 56.400 -0.232 0.000 0.810 101 E CB -1.086 28.535 29.700 -0.133 0.000 0.742 101 E HN 0.277 nan 8.360 nan 0.000 0.466 102 N N -0.979 117.516 118.700 -0.341 0.000 2.205 102 N HA -0.144 4.597 4.740 0.001 0.000 0.186 102 N C 1.147 176.555 175.510 -0.169 0.000 1.015 102 N CA 1.225 54.121 53.050 -0.256 0.000 0.862 102 N CB -0.214 38.108 38.487 -0.276 0.000 0.986 102 N HN 0.161 nan 8.380 nan 0.000 0.429 103 F N 1.041 120.916 119.950 -0.124 0.000 2.234 103 F HA -0.002 4.526 4.527 0.002 0.000 0.299 103 F C 2.106 177.847 175.800 -0.099 0.000 1.087 103 F CA 0.728 58.651 58.000 -0.128 0.000 1.340 103 F CB -0.494 38.407 39.000 -0.165 0.000 1.031 103 F HN -0.003 nan 8.300 nan 0.000 0.500 104 R N 0.118 120.643 120.500 0.041 0.000 2.090 104 R HA -0.033 4.308 4.340 0.001 0.000 0.228 104 R C 2.224 178.510 176.300 -0.024 0.000 1.110 104 R CA 0.979 57.087 56.100 0.012 0.000 0.973 104 R CB -0.678 29.611 30.300 -0.018 0.000 0.869 104 R HN 0.309 nan 8.270 nan 0.000 0.440 105 L N 0.618 121.784 121.223 -0.095 0.000 2.017 105 L HA -0.198 4.143 4.340 0.001 0.000 0.208 105 L C 2.451 179.295 176.870 -0.043 0.000 1.073 105 L CA 0.819 55.557 54.840 -0.170 0.000 0.745 105 L CB -0.508 41.324 42.059 -0.378 0.000 0.894 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 L N 0.484 121.704 121.223 -0.006 0.000 2.046 106 L HA -0.085 4.256 4.340 0.001 0.000 0.208 106 L C 2.361 179.231 176.870 -0.000 0.000 1.077 106 L CA 2.099 56.949 54.840 0.017 0.000 0.747 106 L CB -1.181 40.893 42.059 0.025 0.000 0.896 106 L HN 0.147 nan 8.230 nan 0.000 0.432 107 G N -0.587 108.219 108.800 0.010 0.000 2.476 107 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 107 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 107 G C 1.460 176.386 174.900 0.043 0.000 1.164 107 G CA 0.958 46.069 45.100 0.019 0.000 0.768 107 G HN 0.470 nan 8.290 nan 0.000 0.560 108 N N 0.189 118.923 118.700 0.057 0.000 2.216 108 N HA -0.064 4.677 4.740 0.001 0.000 0.183 108 N C 2.344 177.904 175.510 0.084 0.000 1.017 108 N CA 0.922 54.022 53.050 0.083 0.000 0.861 108 N CB -0.422 38.121 38.487 0.092 0.000 0.986 108 N HN 0.203 nan 8.380 nan 0.000 0.428 109 V N 1.534 121.501 119.914 0.089 0.000 2.295 109 V HA -0.178 3.943 4.120 0.001 0.000 0.246 109 V C 2.384 178.486 176.094 0.013 0.000 1.049 109 V CA 1.008 63.356 62.300 0.080 0.000 1.024 109 V CB -0.570 31.312 31.823 0.098 0.000 0.648 109 V HN 0.198 nan 8.190 nan 0.000 0.447 110 L N 0.217 121.430 121.223 -0.016 0.000 2.043 110 L HA -0.157 4.184 4.340 0.001 0.000 0.212 110 L C 2.345 179.173 176.870 -0.071 0.000 1.075 110 L CA 1.967 56.766 54.840 -0.067 0.000 0.752 110 L CB -0.637 41.343 42.059 -0.132 0.000 0.891 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 V N -1.289 118.614 119.914 -0.018 0.000 2.407 111 V HA -0.328 3.793 4.120 0.001 0.000 0.248 111 V C 2.606 178.612 176.094 -0.147 0.000 1.055 111 V CA 1.792 64.074 62.300 -0.029 0.000 1.049 111 V CB -0.765 31.148 31.823 0.149 0.000 0.662 111 V HN 0.653 nan 8.190 nan 0.000 0.455 112 C N -0.874 118.395 119.300 -0.051 0.000 2.435 112 C HA -0.061 4.400 4.460 0.001 0.000 0.279 112 C C 2.719 177.671 174.990 -0.063 0.000 1.321 112 C CA 0.554 59.548 59.018 -0.040 0.000 1.752 112 C CB -0.728 27.026 27.740 0.022 0.000 1.959 112 C HN 0.440 nan 8.230 nan 0.000 0.500 113 V N 1.025 120.896 119.914 -0.072 0.000 2.358 113 V HA -0.188 3.933 4.120 0.001 0.000 0.246 113 V C 2.334 178.390 176.094 -0.063 0.000 1.047 113 V CA 1.737 64.011 62.300 -0.043 0.000 1.035 113 V CB -0.578 31.206 31.823 -0.065 0.000 0.658 113 V HN 0.543 nan 8.190 nan 0.000 0.452 114 L N 0.212 121.299 121.223 -0.228 0.000 2.079 114 L HA -0.177 4.164 4.340 0.001 0.000 0.210 114 L C 2.664 179.287 176.870 -0.412 0.000 1.081 114 L CA 1.604 56.263 54.840 -0.301 0.000 0.752 114 L CB -0.764 40.942 42.059 -0.587 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.433 115 A N -0.898 121.539 122.820 -0.638 0.000 1.929 115 A HA -0.251 4.070 4.320 0.001 0.000 0.216 115 A C 2.110 179.681 177.584 -0.022 0.000 1.176 115 A CA 1.531 53.370 52.037 -0.329 0.000 0.628 115 A CB -0.814 18.077 19.000 -0.182 0.000 0.816 115 A HN 0.537 nan 8.150 nan 0.000 0.444 116 H N -1.948 117.058 119.070 -0.107 0.000 2.387 116 H HA -0.137 4.420 4.556 0.001 0.000 0.299 116 H C 2.110 177.363 175.328 -0.126 0.000 1.090 116 H CA 1.803 57.799 56.048 -0.087 0.000 1.332 116 H CB -0.073 29.639 29.762 -0.085 0.000 1.386 116 H HN 0.616 nan 8.280 nan 0.000 0.516 117 H N -1.312 117.753 119.070 -0.008 0.000 2.372 117 H HA -0.062 4.495 4.556 0.001 0.000 0.301 117 H C 1.023 176.130 175.328 -0.367 0.000 1.065 117 H CA 1.252 57.155 56.048 -0.242 0.000 1.364 117 H CB 0.219 29.662 29.762 -0.533 0.000 1.406 117 H HN 0.395 nan 8.280 nan 0.000 0.521 118 F N 0.246 120.269 119.950 0.122 0.000 2.727 118 F HA 0.170 4.698 4.527 0.001 0.000 0.302 118 F C 1.942 177.802 175.800 0.101 0.000 1.097 118 F CA 0.472 58.538 58.000 0.111 0.000 1.330 118 F CB 0.040 39.128 39.000 0.145 0.000 1.084 118 F HN 0.208 nan 8.300 nan 0.000 0.578 119 G N 1.296 110.214 108.800 0.198 0.000 2.698 119 G HA2 -0.438 3.522 3.960 0.001 0.000 0.337 119 G HA3 -0.438 3.522 3.960 0.001 0.000 0.337 119 G C 1.623 176.633 174.900 0.183 0.000 1.286 119 G CA 0.882 46.061 45.100 0.132 0.000 1.000 119 G HN 0.181 nan 8.290 nan 0.000 0.547 120 K N 0.802 121.282 120.400 0.134 0.000 2.113 120 K HA -0.130 4.191 4.320 0.001 0.000 0.208 120 K C 2.331 179.011 176.600 0.134 0.000 1.047 120 K CA 1.865 58.220 56.287 0.114 0.000 0.928 120 K CB -0.433 32.117 32.500 0.083 0.000 0.716 120 K HN 0.739 nan 8.250 nan 0.000 0.446 121 E N -0.341 119.966 120.200 0.179 0.000 2.204 121 E HA -0.100 4.251 4.350 0.001 0.000 0.194 121 E C 0.060 176.747 176.600 0.144 0.000 0.989 121 E CA 0.048 56.535 56.400 0.145 0.000 0.824 121 E CB 0.008 29.811 29.700 0.172 0.000 0.756 121 E HN 0.101 nan 8.360 nan 0.000 0.477 122 F N 2.451 122.452 119.950 0.085 0.000 2.666 122 F HA 0.051 4.578 4.527 0.001 0.000 0.362 122 F C 0.343 176.178 175.800 0.058 0.000 1.190 122 F CA -0.257 57.779 58.000 0.060 0.000 1.328 122 F CB -0.415 38.647 39.000 0.103 0.000 1.682 122 F HN -0.211 nan 8.300 nan 0.000 0.623 123 T N 0.968 115.466 114.554 -0.092 0.000 2.813 123 T HA 0.181 4.532 4.350 0.001 0.000 0.297 123 T C -1.497 173.114 174.700 -0.149 0.000 1.036 123 T CA -1.457 60.599 62.100 -0.072 0.000 1.044 123 T CB 1.120 69.958 68.868 -0.051 0.000 0.993 123 T HN 0.124 nan 8.240 nan 0.000 0.535 124 P HA -0.066 nan 4.420 nan 0.000 0.216 124 P C -1.468 175.782 177.300 -0.083 0.000 1.157 124 P CA 1.447 64.515 63.100 -0.053 0.000 0.880 124 P CB -1.240 30.453 31.700 -0.012 0.000 0.791 125 P HA -0.100 nan 4.420 nan 0.000 0.216 125 P C 1.662 178.899 177.300 -0.107 0.000 1.153 125 P CA 1.033 64.089 63.100 -0.073 0.000 0.848 125 P CB -0.485 31.181 31.700 -0.056 0.000 0.787 126 V N 0.080 119.892 119.914 -0.169 0.000 2.407 126 V HA -0.277 3.844 4.120 0.001 0.000 0.248 126 V C 2.728 178.649 176.094 -0.289 0.000 1.055 126 V CA 2.003 64.178 62.300 -0.208 0.000 1.049 126 V CB -1.260 30.399 31.823 -0.274 0.000 0.662 126 V HN 0.211 nan 8.190 nan 0.000 0.455 127 Q N 0.212 119.708 119.800 -0.507 0.000 2.050 127 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 127 Q C 2.257 178.263 176.000 0.010 0.000 0.980 127 Q CA 2.015 57.629 55.803 -0.314 0.000 0.840 127 Q CB -0.329 28.326 28.738 -0.139 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.424 128 A N 0.779 123.587 122.820 -0.021 0.000 1.978 128 A HA -0.159 4.162 4.320 0.001 0.000 0.220 128 A C 2.248 179.842 177.584 0.018 0.000 1.170 128 A CA 1.810 53.857 52.037 0.016 0.000 0.636 128 A CB -0.904 18.094 19.000 -0.003 0.000 0.810 128 A HN 0.594 nan 8.150 nan 0.000 0.448 129 A N -1.869 120.945 122.820 -0.011 0.000 1.929 129 A HA 0.019 4.339 4.320 0.001 0.000 0.216 129 A C 2.043 179.584 177.584 -0.072 0.000 1.176 129 A CA 1.288 53.286 52.037 -0.065 0.000 0.628 129 A CB -0.676 18.253 19.000 -0.119 0.000 0.816 129 A HN 0.560 nan 8.150 nan 0.000 0.444 130 Y N 0.361 120.679 120.300 0.030 0.000 2.293 130 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 130 Y C 2.789 178.762 175.900 0.121 0.000 1.137 130 Y CA 1.569 59.740 58.100 0.119 0.000 1.202 130 Y CB 0.031 38.648 38.460 0.260 0.000 0.990 130 Y HN 0.317 nan 8.280 nan 0.000 0.537 131 Q N 0.523 120.455 119.800 0.219 0.000 2.084 131 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 131 Q C 1.990 178.049 176.000 0.098 0.000 0.978 131 Q CA 1.332 57.229 55.803 0.156 0.000 0.844 131 Q CB -0.296 28.515 28.738 0.122 0.000 0.898 131 Q HN 0.514 nan 8.270 nan 0.000 0.426 132 K N 0.111 120.544 120.400 0.055 0.000 2.057 132 K HA -0.078 4.243 4.320 0.001 0.000 0.207 132 K C 2.215 178.818 176.600 0.005 0.000 1.049 132 K CA 1.157 57.456 56.287 0.021 0.000 0.931 132 K CB -0.066 32.426 32.500 -0.012 0.000 0.714 132 K HN -0.003 nan 8.250 nan 0.000 0.440 133 V N 0.932 120.833 119.914 -0.021 0.000 2.358 133 V HA -0.191 3.930 4.120 0.001 0.000 0.246 133 V C 2.236 178.365 176.094 0.058 0.000 1.047 133 V CA 1.334 63.607 62.300 -0.045 0.000 1.035 133 V CB -0.178 31.555 31.823 -0.150 0.000 0.658 133 V HN 0.094 nan 8.190 nan 0.000 0.452 134 V N 0.039 120.047 119.914 0.156 0.000 2.427 134 V HA -0.213 3.908 4.120 0.001 0.000 0.248 134 V C 2.618 178.778 176.094 0.111 0.000 1.051 134 V CA 1.936 64.359 62.300 0.205 0.000 1.048 134 V CB -0.609 31.342 31.823 0.214 0.000 0.666 134 V HN 0.558 nan 8.190 nan 0.000 0.456 135 A N 0.019 122.885 122.820 0.077 0.000 1.898 135 A HA -0.038 4.283 4.320 0.001 0.000 0.216 135 A C 2.393 179.993 177.584 0.026 0.000 1.181 135 A CA 1.717 53.783 52.037 0.049 0.000 0.620 135 A CB -1.129 17.897 19.000 0.043 0.000 0.819 135 A HN 0.523 nan 8.150 nan 0.000 0.442 136 G N -0.483 108.326 108.800 0.015 0.000 2.440 136 G HA2 -0.141 3.820 3.960 0.001 0.000 0.218 136 G HA3 -0.141 3.820 3.960 0.001 0.000 0.218 136 G C 1.497 176.384 174.900 -0.022 0.000 1.154 136 G CA 1.336 46.432 45.100 -0.007 0.000 0.767 136 G HN 0.318 nan 8.290 nan 0.000 0.552 137 V N 1.329 121.224 119.914 -0.032 0.000 2.379 137 V HA -0.045 4.076 4.120 0.001 0.000 0.245 137 V C 3.288 179.268 176.094 -0.189 0.000 1.044 137 V CA 1.843 64.070 62.300 -0.122 0.000 1.036 137 V CB -0.649 31.121 31.823 -0.089 0.000 0.664 137 V HN 0.475 nan 8.190 nan 0.000 0.453 138 A N 0.435 123.207 122.820 -0.079 0.000 1.902 138 A HA -0.275 4.046 4.320 0.001 0.000 0.217 138 A C 2.023 179.599 177.584 -0.014 0.000 1.181 138 A CA 2.343 54.357 52.037 -0.038 0.000 0.623 138 A CB -0.856 18.193 19.000 0.081 0.000 0.818 138 A HN 0.669 nan 8.150 nan 0.000 0.443 139 N N -0.034 118.664 118.700 -0.003 0.000 2.166 139 N HA -0.053 4.688 4.740 0.001 0.000 0.186 139 N C 1.884 177.411 175.510 0.028 0.000 1.019 139 N CA 1.153 54.215 53.050 0.020 0.000 0.856 139 N CB -0.236 38.262 38.487 0.018 0.000 0.993 139 N HN 0.505 nan 8.380 nan 0.000 0.426 140 A N 0.860 123.672 122.820 -0.013 0.000 1.898 140 A HA -0.037 4.284 4.320 0.001 0.000 0.216 140 A C 2.075 179.674 177.584 0.025 0.000 1.181 140 A CA 0.881 52.934 52.037 0.027 0.000 0.620 140 A CB -0.641 18.408 19.000 0.082 0.000 0.819 140 A HN 0.202 nan 8.150 nan 0.000 0.442 141 L N -0.929 120.186 121.223 -0.181 0.000 2.265 141 L HA -0.155 4.186 4.340 0.001 0.000 0.215 141 L C 2.748 179.635 176.870 0.030 0.000 1.117 141 L CA 0.868 55.522 54.840 -0.310 0.000 0.782 141 L CB -0.244 41.190 42.059 -1.041 0.000 0.914 141 L HN 0.466 nan 8.230 nan 0.000 0.441 142 A N -1.964 120.909 122.820 0.090 0.000 2.178 142 A HA -0.148 4.173 4.320 0.001 0.000 0.211 142 A C 2.109 179.812 177.584 0.199 0.000 1.157 142 A CA 0.246 52.314 52.037 0.052 0.000 0.780 142 A CB -0.671 18.302 19.000 -0.045 0.000 0.828 142 A HN 0.457 nan 8.150 nan 0.000 0.476 143 H N 0.564 119.713 119.070 0.132 0.000 2.387 143 H HA -0.042 4.515 4.556 0.001 0.000 0.299 143 H C 0.510 175.948 175.328 0.184 0.000 1.099 143 H CA 1.442 57.568 56.048 0.129 0.000 1.315 143 H CB 0.189 30.005 29.762 0.090 0.000 1.380 143 H HN 0.197 nan 8.280 nan 0.000 0.513 144 K N 0.860 121.337 120.400 0.129 0.000 2.469 144 K HA 0.015 4.336 4.320 0.001 0.000 0.201 144 K C -0.582 176.091 176.600 0.122 0.000 1.028 144 K CA -0.229 56.085 56.287 0.044 0.000 1.170 144 K CB -0.322 32.229 32.500 0.085 0.000 0.874 144 K HN 0.222 nan 8.250 nan 0.000 0.507 145 Y N 1.767 122.050 120.300 -0.028 0.000 2.411 145 Y HA 0.031 4.582 4.550 0.002 0.000 0.333 145 Y C 1.122 176.970 175.900 -0.086 0.000 1.186 145 Y CA -0.150 57.891 58.100 -0.097 0.000 1.381 145 Y CB 0.402 38.833 38.460 -0.047 0.000 1.273 145 Y HN 0.292 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.116 119.070 0.076 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.764 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496