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 1yhe_1_D 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 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 H N 1.380 120.425 119.070 -0.041 0.000 4.158 2 H HA 0.076 4.633 4.556 0.002 0.000 0.186 2 H C -1.046 174.256 175.328 -0.043 0.000 0.890 2 H CA 0.578 56.604 56.048 -0.037 0.000 1.373 2 H CB -0.201 29.544 29.762 -0.028 0.000 1.595 2 H HN 0.345 nan 8.280 nan 0.000 0.739 3 L N 3.983 125.087 121.223 -0.197 0.000 2.313 3 L HA 0.166 4.507 4.340 0.002 0.000 0.283 3 L C 0.643 177.360 176.870 -0.254 0.000 1.013 3 L CA -0.587 54.124 54.840 -0.215 0.000 0.816 3 L CB 1.993 43.964 42.059 -0.147 0.000 1.236 3 L HN 0.357 nan 8.230 nan 0.000 0.419 4 T N 4.397 118.798 114.554 -0.256 0.000 2.926 4 T HA 0.068 4.419 4.350 0.002 0.000 0.307 4 T C -1.668 172.952 174.700 -0.133 0.000 1.059 4 T CA -0.810 61.171 62.100 -0.198 0.000 1.122 4 T CB 1.169 69.939 68.868 -0.162 0.000 0.972 4 T HN 0.412 nan 8.240 nan 0.000 0.545 5 P HA -0.140 nan 4.420 nan 0.000 0.215 5 P C 1.591 178.849 177.300 -0.070 0.000 1.153 5 P CA 0.926 63.979 63.100 -0.078 0.000 0.853 5 P CB 0.132 31.796 31.700 -0.060 0.000 0.788 6 E N 0.295 120.455 120.200 -0.066 0.000 2.204 6 E HA -0.186 4.165 4.350 0.002 0.000 0.194 6 E C 1.711 178.271 176.600 -0.066 0.000 0.989 6 E CA 1.156 57.522 56.400 -0.055 0.000 0.824 6 E CB -0.898 28.774 29.700 -0.046 0.000 0.756 6 E HN 0.421 nan 8.360 nan 0.000 0.477 7 E N 1.354 121.501 120.200 -0.087 0.000 2.046 7 E HA -0.081 4.270 4.350 0.002 0.000 0.190 7 E C 2.077 178.606 176.600 -0.118 0.000 0.982 7 E CA 0.806 57.144 56.400 -0.103 0.000 0.800 7 E CB 0.008 29.635 29.700 -0.121 0.000 0.756 7 E HN 0.207 nan 8.360 nan 0.000 0.449 8 K N 0.693 121.024 120.400 -0.116 0.000 2.063 8 K HA -0.149 4.172 4.320 0.002 0.000 0.208 8 K C 2.436 178.981 176.600 -0.091 0.000 1.048 8 K CA 1.690 57.907 56.287 -0.117 0.000 0.928 8 K CB -0.188 32.251 32.500 -0.103 0.000 0.713 8 K HN 0.055 nan 8.250 nan 0.000 0.442 9 S N 0.457 116.118 115.700 -0.065 0.000 2.436 9 S HA 0.022 4.493 4.470 0.002 0.000 0.228 9 S C 2.190 176.778 174.600 -0.021 0.000 1.014 9 S CA 0.634 58.812 58.200 -0.037 0.000 0.950 9 S CB -0.005 63.177 63.200 -0.030 0.000 0.784 9 S HN 0.270 nan 8.310 nan 0.000 0.504 10 A N 1.543 124.343 122.820 -0.033 0.000 1.898 10 A HA 0.099 4.421 4.320 0.002 0.000 0.216 10 A C 2.390 179.995 177.584 0.035 0.000 1.181 10 A CA 1.604 53.638 52.037 -0.005 0.000 0.620 10 A CB -1.151 17.836 19.000 -0.022 0.000 0.819 10 A HN 0.447 nan 8.150 nan 0.000 0.442 11 V N -0.501 119.377 119.914 -0.061 0.000 2.261 11 V HA -0.238 3.883 4.120 0.002 0.000 0.246 11 V C 2.778 178.930 176.094 0.097 0.000 1.047 11 V CA 2.566 64.775 62.300 -0.152 0.000 1.015 11 V CB -1.202 30.341 31.823 -0.467 0.000 0.642 11 V HN 0.596 nan 8.190 nan 0.000 0.446 12 T N 0.216 114.793 114.554 0.038 0.000 2.652 12 T HA -0.218 4.133 4.350 0.002 0.000 0.267 12 T C 2.025 176.820 174.700 0.158 0.000 1.039 12 T CA 1.844 64.006 62.100 0.102 0.000 1.153 12 T CB -0.489 68.395 68.868 0.026 0.000 0.863 12 T HN 0.578 nan 8.240 nan 0.000 0.428 13 A N 0.825 123.705 122.820 0.099 0.000 1.908 13 A HA -0.050 4.272 4.320 0.002 0.000 0.218 13 A C 2.241 179.882 177.584 0.095 0.000 1.181 13 A CA 1.460 53.545 52.037 0.081 0.000 0.627 13 A CB -0.795 18.231 19.000 0.042 0.000 0.818 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 L N -1.536 119.767 121.223 0.133 0.000 2.109 14 L HA -0.059 4.282 4.340 0.002 0.000 0.207 14 L C 2.240 179.188 176.870 0.131 0.000 1.086 14 L CA 1.461 56.316 54.840 0.024 0.000 0.760 14 L CB -0.449 41.634 42.059 0.040 0.000 0.910 14 L HN 0.681 nan 8.230 nan 0.000 0.437 15 W N 0.277 121.663 121.300 0.143 0.000 2.392 15 W HA -0.126 4.535 4.660 0.002 0.000 0.279 15 W C 1.880 178.473 176.519 0.124 0.000 1.225 15 W CA 1.108 58.560 57.345 0.179 0.000 1.233 15 W CB -0.242 29.354 29.460 0.226 0.000 1.122 15 W HN 0.386 nan 8.180 nan 0.000 0.561 16 G N 0.587 109.502 108.800 0.191 0.000 2.501 16 G HA2 -0.270 3.692 3.960 0.002 0.000 0.220 16 G HA3 -0.270 3.692 3.960 0.002 0.000 0.220 16 G C 1.458 176.373 174.900 0.025 0.000 1.114 16 G CA 0.644 45.798 45.100 0.091 0.000 0.757 16 G HN 0.260 nan 8.290 nan 0.000 0.559 17 K N -0.369 120.050 120.400 0.032 0.000 2.358 17 K HA 0.230 4.551 4.320 0.002 0.000 0.200 17 K C 0.031 176.696 176.600 0.109 0.000 1.030 17 K CA -0.280 56.068 56.287 0.103 0.000 1.097 17 K CB 1.294 33.921 32.500 0.212 0.000 0.862 17 K HN 0.104 nan 8.250 nan 0.000 0.534 18 V N 3.095 122.950 119.914 -0.098 0.000 2.555 18 V HA -0.003 4.118 4.120 0.002 0.000 0.286 18 V C 0.312 176.212 176.094 -0.323 0.000 1.044 18 V CA -0.603 61.528 62.300 -0.282 0.000 1.026 18 V CB 0.802 32.129 31.823 -0.826 0.000 0.981 18 V HN 0.247 nan 8.190 nan 0.000 0.480 19 N N 4.838 123.367 118.700 -0.285 0.000 2.448 19 N HA 0.087 4.828 4.740 0.002 0.000 0.250 19 N C 0.808 176.158 175.510 -0.267 0.000 1.136 19 N CA 0.052 52.968 53.050 -0.225 0.000 0.953 19 N CB 1.498 39.883 38.487 -0.170 0.000 1.251 19 N HN 0.410 nan 8.380 nan 0.000 0.502 20 V N 3.337 123.113 119.914 -0.229 0.000 2.392 20 V HA -0.257 3.864 4.120 0.002 0.000 0.249 20 V C 1.338 177.360 176.094 -0.119 0.000 1.059 20 V CA 1.779 63.974 62.300 -0.175 0.000 1.051 20 V CB -0.386 31.395 31.823 -0.070 0.000 0.658 20 V HN 0.565 nan 8.190 nan 0.000 0.455 21 D N 0.007 120.350 120.400 -0.095 0.000 2.087 21 D HA -0.173 4.469 4.640 0.002 0.000 0.192 21 D C 2.217 178.461 176.300 -0.093 0.000 0.993 21 D CA 1.595 55.552 54.000 -0.072 0.000 0.828 21 D CB -0.278 40.489 40.800 -0.055 0.000 0.968 21 D HN 0.538 nan 8.370 nan 0.000 0.448 22 E N 0.139 120.269 120.200 -0.116 0.000 2.031 22 E HA -0.125 4.226 4.350 0.002 0.000 0.193 22 E C 2.300 178.801 176.600 -0.166 0.000 0.994 22 E CA 0.824 57.157 56.400 -0.111 0.000 0.800 22 E CB -0.075 29.581 29.700 -0.074 0.000 0.752 22 E HN 0.066 nan 8.360 nan 0.000 0.447 23 V N 0.931 120.670 119.914 -0.291 0.000 2.358 23 V HA -0.189 3.932 4.120 0.002 0.000 0.246 23 V C 2.348 178.326 176.094 -0.194 0.000 1.047 23 V CA 1.963 64.056 62.300 -0.345 0.000 1.035 23 V CB -0.976 30.567 31.823 -0.468 0.000 0.658 23 V HN 0.423 nan 8.190 nan 0.000 0.452 24 G N 0.120 108.834 108.800 -0.143 0.000 2.446 24 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 24 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 24 G C 1.628 176.475 174.900 -0.089 0.000 1.168 24 G CA 1.019 46.063 45.100 -0.093 0.000 0.771 24 G HN 0.584 nan 8.290 nan 0.000 0.551 25 G N 0.333 109.083 108.800 -0.083 0.000 2.402 25 G HA2 -0.139 3.822 3.960 0.002 0.000 0.216 25 G HA3 -0.139 3.822 3.960 0.002 0.000 0.216 25 G C 1.561 176.418 174.900 -0.071 0.000 1.162 25 G CA 1.211 46.271 45.100 -0.067 0.000 0.777 25 G HN 0.545 nan 8.290 nan 0.000 0.539 26 E N 0.440 120.590 120.200 -0.082 0.000 2.072 26 E HA 0.022 4.373 4.350 0.002 0.000 0.191 26 E C 2.726 179.280 176.600 -0.077 0.000 0.985 26 E CA 1.170 57.522 56.400 -0.080 0.000 0.801 26 E CB -0.285 29.369 29.700 -0.077 0.000 0.750 26 E HN 0.309 nan 8.360 nan 0.000 0.452 27 A N 0.729 123.496 122.820 -0.087 0.000 1.877 27 A HA -0.154 4.167 4.320 0.002 0.000 0.216 27 A C 2.159 179.712 177.584 -0.052 0.000 1.186 27 A CA 1.386 53.380 52.037 -0.072 0.000 0.620 27 A CB -0.744 18.200 19.000 -0.093 0.000 0.822 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 L N -0.030 121.153 121.223 -0.066 0.000 2.093 28 L HA 0.015 4.356 4.340 0.002 0.000 0.208 28 L C 2.391 179.223 176.870 -0.063 0.000 1.085 28 L CA 2.131 56.929 54.840 -0.069 0.000 0.755 28 L CB -0.878 41.115 42.059 -0.110 0.000 0.904 28 L HN 0.315 nan 8.230 nan 0.000 0.435 29 G N -1.083 107.682 108.800 -0.058 0.000 2.402 29 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 29 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 29 G C 1.746 176.620 174.900 -0.043 0.000 1.162 29 G CA 0.516 45.587 45.100 -0.048 0.000 0.777 29 G HN 0.338 nan 8.290 nan 0.000 0.539 30 R N -0.542 119.932 120.500 -0.044 0.000 2.092 30 R HA 0.019 4.360 4.340 0.002 0.000 0.231 30 R C 2.485 178.762 176.300 -0.039 0.000 1.119 30 R CA 1.011 57.082 56.100 -0.048 0.000 0.970 30 R CB -0.548 29.727 30.300 -0.041 0.000 0.864 30 R HN 0.368 nan 8.270 nan 0.000 0.440 31 L N 1.367 122.596 121.223 0.010 0.000 2.013 31 L HA -0.204 4.137 4.340 0.002 0.000 0.212 31 L C 1.983 178.868 176.870 0.025 0.000 1.073 31 L CA 1.769 56.657 54.840 0.080 0.000 0.753 31 L CB -0.357 41.751 42.059 0.081 0.000 0.890 31 L HN 0.133 nan 8.230 nan 0.000 0.432 32 L N -1.845 119.379 121.223 0.002 0.000 2.141 32 L HA -0.168 4.174 4.340 0.002 0.000 0.209 32 L C 2.300 179.141 176.870 -0.049 0.000 1.094 32 L CA 0.730 55.569 54.840 -0.001 0.000 0.763 32 L CB -0.556 41.512 42.059 0.014 0.000 0.908 32 L HN 0.160 nan 8.230 nan 0.000 0.437 33 V N -1.198 118.672 119.914 -0.073 0.000 2.446 33 V HA -0.132 3.990 4.120 0.002 0.000 0.244 33 V C 2.255 178.242 176.094 -0.178 0.000 1.039 33 V CA 1.010 63.254 62.300 -0.094 0.000 1.045 33 V CB 0.328 32.105 31.823 -0.077 0.000 0.681 33 V HN 0.155 nan 8.190 nan 0.000 0.459 34 V N -1.371 118.371 119.914 -0.287 0.000 2.591 34 V HA -0.079 4.042 4.120 0.002 0.000 0.249 34 V C 0.618 176.194 176.094 -0.863 0.000 1.053 34 V CA 1.192 63.151 62.300 -0.570 0.000 1.068 34 V CB -0.546 30.831 31.823 -0.742 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N -0.562 119.503 120.300 -0.392 0.000 2.787 35 Y HA 0.413 4.964 4.550 0.002 0.000 0.352 35 Y C -1.972 173.456 175.900 -0.787 0.000 1.027 35 Y CA -2.837 54.693 58.100 -0.950 0.000 1.219 35 Y CB 0.586 38.382 38.460 -1.106 0.000 1.110 35 Y HN 0.134 nan 8.280 nan 0.000 0.614 36 P HA -0.164 nan 4.420 nan 0.000 0.221 36 P C 1.181 178.528 177.300 0.079 0.000 1.145 36 P CA 1.453 64.533 63.100 -0.033 0.000 0.795 36 P CB -0.067 31.686 31.700 0.088 0.000 0.775 37 W N 0.147 121.511 121.300 0.108 0.000 2.465 37 W HA -0.090 4.571 4.660 0.002 0.000 0.268 37 W C 1.539 178.105 176.519 0.079 0.000 1.242 37 W CA 1.356 58.740 57.345 0.065 0.000 1.248 37 W CB -2.479 27.014 29.460 0.054 0.000 1.118 37 W HN -0.070 nan 8.180 nan 0.000 0.587 38 T N -1.316 113.211 114.554 -0.045 0.000 3.051 38 T HA -0.163 4.189 4.350 0.002 0.000 0.269 38 T C 1.454 176.315 174.700 0.267 0.000 1.127 38 T CA 1.381 63.588 62.100 0.179 0.000 1.107 38 T CB -0.552 68.383 68.868 0.111 0.000 0.898 38 T HN 0.476 nan 8.240 nan 0.000 0.517 39 Q N 1.075 120.968 119.800 0.156 0.000 2.364 39 Q HA -0.072 4.270 4.340 0.002 0.000 0.207 39 Q C 2.518 178.534 176.000 0.026 0.000 0.970 39 Q CA 0.939 56.844 55.803 0.169 0.000 0.888 39 Q CB -0.345 28.458 28.738 0.109 0.000 0.951 39 Q HN 0.754 nan 8.270 nan 0.000 0.469 40 R N 0.118 120.529 120.500 -0.147 0.000 2.200 40 R HA -0.137 4.205 4.340 0.002 0.000 0.234 40 R C 0.943 176.922 176.300 -0.535 0.000 1.127 40 R CA 1.381 57.258 56.100 -0.371 0.000 0.989 40 R CB -0.314 29.662 30.300 -0.540 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.459 41 F N -0.405 119.362 119.950 -0.304 0.000 2.754 41 F HA 0.226 4.754 4.527 0.002 0.000 0.297 41 F C 0.564 175.854 175.800 -0.851 0.000 1.122 41 F CA 0.097 57.726 58.000 -0.618 0.000 1.400 41 F CB 0.299 38.770 39.000 -0.883 0.000 1.117 41 F HN -0.112 nan 8.300 nan 0.000 0.587 42 F N -0.422 119.465 119.950 -0.105 0.000 2.805 42 F HA 0.267 4.795 4.527 0.002 0.000 0.317 42 F C 1.466 177.147 175.800 -0.199 0.000 1.146 42 F CA -0.760 57.007 58.000 -0.389 0.000 1.265 42 F CB -0.373 38.265 39.000 -0.603 0.000 0.992 42 F HN -0.207 nan 8.300 nan 0.000 0.511 43 E N 0.381 120.592 120.200 0.018 0.000 2.114 43 E HA -0.220 4.131 4.350 0.002 0.000 0.199 43 E C 2.195 178.869 176.600 0.124 0.000 1.008 43 E CA 1.860 58.295 56.400 0.058 0.000 0.810 43 E CB -0.587 29.123 29.700 0.016 0.000 0.739 43 E HN 0.404 nan 8.360 nan 0.000 0.456 44 S N -0.032 115.758 115.700 0.150 0.000 2.595 44 S HA -0.038 4.433 4.470 0.002 0.000 0.235 44 S C 1.512 176.348 174.600 0.393 0.000 0.974 44 S CA 0.141 58.474 58.200 0.221 0.000 0.942 44 S CB -0.334 62.986 63.200 0.201 0.000 0.766 44 S HN 0.011 nan 8.310 nan 0.000 0.536 45 F N 2.465 122.482 119.950 0.111 0.000 2.512 45 F HA 0.401 4.929 4.527 0.002 0.000 0.296 45 F C 1.919 177.750 175.800 0.051 0.000 1.110 45 F CA -0.182 57.867 58.000 0.082 0.000 1.446 45 F CB -0.571 38.483 39.000 0.090 0.000 1.092 45 F HN 0.526 nan 8.300 nan 0.000 0.554 46 G N -0.395 108.545 108.800 0.235 0.000 2.317 46 G HA2 -0.163 3.798 3.960 0.002 0.000 0.196 46 G HA3 -0.163 3.798 3.960 0.002 0.000 0.196 46 G C -1.230 173.735 174.900 0.109 0.000 1.255 46 G CA -0.489 44.690 45.100 0.131 0.000 1.243 46 G HN 0.046 nan 8.290 nan 0.000 0.535 47 D N 0.998 121.444 120.400 0.077 0.000 2.348 47 D HA 0.555 5.196 4.640 0.002 0.000 0.253 47 D C 1.045 177.386 176.300 0.067 0.000 1.161 47 D CA 0.155 54.191 54.000 0.061 0.000 0.876 47 D CB 0.543 41.367 40.800 0.040 0.000 1.160 47 D HN 0.466 nan 8.370 nan 0.000 0.459 48 L N 2.567 123.828 121.223 0.063 0.000 3.439 48 L HA 0.081 4.423 4.340 0.002 0.000 0.313 48 L C 1.555 178.451 176.870 0.042 0.000 1.292 48 L CA -0.163 54.713 54.840 0.059 0.000 1.020 48 L CB 0.366 42.474 42.059 0.080 0.000 1.424 48 L HN 0.270 nan 8.230 nan 0.000 0.612 49 S N -1.038 114.683 115.700 0.035 0.000 2.447 49 S HA -0.014 4.457 4.470 0.002 0.000 0.233 49 S C 1.017 175.628 174.600 0.019 0.000 1.006 49 S CA 0.838 59.054 58.200 0.028 0.000 0.957 49 S CB -0.469 62.746 63.200 0.025 0.000 0.773 49 S HN 0.552 nan 8.310 nan 0.000 0.507 50 T N -2.976 111.587 114.554 0.015 0.000 2.883 50 T HA 0.522 4.873 4.350 0.002 0.000 0.301 50 T C -2.864 171.837 174.700 0.001 0.000 1.158 50 T CA -1.891 60.213 62.100 0.007 0.000 1.007 50 T CB 1.757 70.628 68.868 0.004 0.000 1.186 50 T HN -0.273 nan 8.240 nan 0.000 0.499 51 P HA -0.104 nan 4.420 nan 0.000 0.214 51 P C 1.158 178.450 177.300 -0.013 0.000 1.163 51 P CA 1.234 64.325 63.100 -0.015 0.000 0.889 51 P CB -0.012 31.676 31.700 -0.021 0.000 0.790 52 D N -0.580 119.813 120.400 -0.011 0.000 2.123 52 D HA -0.161 4.480 4.640 0.002 0.000 0.196 52 D C 1.952 178.248 176.300 -0.007 0.000 0.992 52 D CA 1.678 55.670 54.000 -0.012 0.000 0.833 52 D CB -0.510 40.283 40.800 -0.010 0.000 0.954 52 D HN 0.105 nan 8.370 nan 0.000 0.455 53 A N 1.077 123.897 122.820 0.000 0.000 1.877 53 A HA -0.139 4.182 4.320 0.002 0.000 0.216 53 A C 2.634 180.225 177.584 0.012 0.000 1.186 53 A CA 1.307 53.349 52.037 0.008 0.000 0.620 53 A CB -0.846 18.164 19.000 0.015 0.000 0.822 53 A HN 0.129 nan 8.150 nan 0.000 0.443 54 V N 0.155 120.076 119.914 0.012 0.000 2.295 54 V HA -0.297 3.825 4.120 0.002 0.000 0.246 54 V C 2.673 178.767 176.094 0.000 0.000 1.049 54 V CA 2.090 64.399 62.300 0.015 0.000 1.024 54 V CB -0.719 31.108 31.823 0.006 0.000 0.648 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 M N 0.499 120.091 119.600 -0.013 0.000 2.296 55 M HA -0.009 4.472 4.480 0.002 0.000 0.265 55 M C 2.229 178.515 176.300 -0.024 0.000 1.064 55 M CA 1.826 57.111 55.300 -0.025 0.000 1.109 55 M CB -1.721 30.859 32.600 -0.034 0.000 1.396 55 M HN 0.445 nan 8.290 nan 0.000 0.430 56 G N 0.274 109.064 108.800 -0.017 0.000 2.572 56 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 56 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 56 G C 0.833 175.723 174.900 -0.018 0.000 1.133 56 G CA -0.141 44.948 45.100 -0.018 0.000 0.791 56 G HN 0.414 nan 8.290 nan 0.000 0.538 57 N N 1.339 120.034 118.700 -0.008 0.000 2.434 57 N HA 0.069 4.810 4.740 0.002 0.000 0.268 57 N C -1.513 173.972 175.510 -0.043 0.000 1.256 57 N CA -1.236 51.807 53.050 -0.010 0.000 0.914 57 N CB 1.825 40.331 38.487 0.031 0.000 1.088 57 N HN -0.033 nan 8.380 nan 0.000 0.478 58 P HA -0.054 nan 4.420 nan 0.000 0.223 58 P C 0.754 177.964 177.300 -0.149 0.000 1.151 58 P CA 1.223 64.271 63.100 -0.086 0.000 0.787 58 P CB 0.424 32.078 31.700 -0.076 0.000 0.788 59 K N -0.695 119.549 120.400 -0.259 0.000 2.116 59 K HA -0.016 4.305 4.320 0.002 0.000 0.203 59 K C 1.948 178.280 176.600 -0.446 0.000 1.052 59 K CA 0.741 56.691 56.287 -0.561 0.000 0.952 59 K CB -0.604 31.236 32.500 -1.101 0.000 0.729 59 K HN -0.063 nan 8.250 nan 0.000 0.446 60 V N 1.934 121.758 119.914 -0.150 0.000 2.295 60 V HA -0.288 3.833 4.120 0.002 0.000 0.246 60 V C 1.945 178.051 176.094 0.021 0.000 1.049 60 V CA 1.797 64.148 62.300 0.086 0.000 1.024 60 V CB -0.308 31.560 31.823 0.074 0.000 0.648 60 V HN 0.287 nan 8.190 nan 0.000 0.447 61 K N 0.241 120.624 120.400 -0.028 0.000 2.026 61 K HA -0.115 4.206 4.320 0.002 0.000 0.208 61 K C 2.303 178.893 176.600 -0.016 0.000 1.048 61 K CA 1.518 57.787 56.287 -0.030 0.000 0.929 61 K CB -0.480 31.996 32.500 -0.040 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 1.037 123.843 122.820 -0.023 0.000 1.902 62 A HA -0.224 4.097 4.320 0.002 0.000 0.217 62 A C 2.016 179.653 177.584 0.088 0.000 1.181 62 A CA 1.850 53.890 52.037 0.005 0.000 0.623 62 A CB -0.711 18.268 19.000 -0.035 0.000 0.818 62 A HN 0.355 nan 8.150 nan 0.000 0.443 63 H N -0.244 118.824 119.070 -0.003 0.000 2.395 63 H HA 0.037 4.594 4.556 0.002 0.000 0.299 63 H C 2.154 177.531 175.328 0.081 0.000 1.070 63 H CA 1.392 57.497 56.048 0.094 0.000 1.356 63 H CB -0.687 29.223 29.762 0.246 0.000 1.401 63 H HN 0.317 nan 8.280 nan 0.000 0.524 64 G N 0.439 109.211 108.800 -0.047 0.000 2.450 64 G HA2 -0.323 3.638 3.960 0.002 0.000 0.220 64 G HA3 -0.323 3.638 3.960 0.002 0.000 0.220 64 G C 1.748 176.611 174.900 -0.062 0.000 1.130 64 G CA 0.900 45.934 45.100 -0.110 0.000 0.760 64 G HN 0.496 nan 8.290 nan 0.000 0.557 65 K N 0.392 120.783 120.400 -0.016 0.000 2.103 65 K HA 0.019 4.340 4.320 0.002 0.000 0.204 65 K C 2.368 179.001 176.600 0.054 0.000 1.052 65 K CA 1.280 57.575 56.287 0.014 0.000 0.945 65 K CB -0.174 32.336 32.500 0.016 0.000 0.722 65 K HN 0.238 nan 8.250 nan 0.000 0.443 66 K N 0.261 120.701 120.400 0.066 0.000 2.025 66 K HA -0.085 4.236 4.320 0.002 0.000 0.207 66 K C 1.914 178.575 176.600 0.103 0.000 1.049 66 K CA 1.288 57.644 56.287 0.114 0.000 0.933 66 K CB 0.017 32.636 32.500 0.200 0.000 0.714 66 K HN -0.022 nan 8.250 nan 0.000 0.438 67 V N 1.186 121.103 119.914 0.004 0.000 2.255 67 V HA -0.274 3.848 4.120 0.002 0.000 0.247 67 V C 2.176 178.354 176.094 0.139 0.000 1.051 67 V CA 1.675 63.992 62.300 0.028 0.000 1.018 67 V CB -0.376 31.390 31.823 -0.095 0.000 0.641 67 V HN 0.273 nan 8.190 nan 0.000 0.445 68 L N 0.739 122.037 121.223 0.126 0.000 2.191 68 L HA -0.059 4.282 4.340 0.002 0.000 0.212 68 L C 2.461 179.547 176.870 0.359 0.000 1.103 68 L CA 2.026 57.022 54.840 0.261 0.000 0.769 68 L CB -1.242 40.933 42.059 0.193 0.000 0.908 68 L HN 0.377 nan 8.230 nan 0.000 0.438 69 G N -1.150 107.796 108.800 0.243 0.000 2.446 69 G HA2 -0.278 3.684 3.960 0.002 0.000 0.217 69 G HA3 -0.278 3.684 3.960 0.002 0.000 0.217 69 G C 1.712 176.761 174.900 0.248 0.000 1.168 69 G CA 0.786 46.026 45.100 0.233 0.000 0.771 69 G HN 0.497 nan 8.290 nan 0.000 0.551 70 A N 0.106 123.075 122.820 0.249 0.000 1.933 70 A HA 0.086 4.408 4.320 0.002 0.000 0.218 70 A C 2.177 179.976 177.584 0.357 0.000 1.175 70 A CA 1.511 53.715 52.037 0.279 0.000 0.628 70 A CB -0.510 18.673 19.000 0.305 0.000 0.814 70 A HN 0.374 nan 8.150 nan 0.000 0.444 71 F N 0.518 120.587 119.950 0.199 0.000 2.113 71 F HA -0.122 4.406 4.527 0.002 0.000 0.297 71 F C 2.731 178.548 175.800 0.029 0.000 1.103 71 F CA 1.712 59.790 58.000 0.130 0.000 1.248 71 F CB -0.413 38.622 39.000 0.058 0.000 0.999 71 F HN 0.210 nan 8.300 nan 0.000 0.475 72 S N 0.099 116.022 115.700 0.370 0.000 2.372 72 S HA -0.244 4.227 4.470 0.002 0.000 0.227 72 S C 1.587 176.243 174.600 0.093 0.000 1.044 72 S CA 1.920 60.296 58.200 0.292 0.000 1.050 72 S CB -0.499 63.020 63.200 0.532 0.000 0.901 72 S HN 0.465 nan 8.310 nan 0.000 0.447 73 D N 0.152 120.618 120.400 0.110 0.000 2.269 73 D HA 0.043 4.685 4.640 0.002 0.000 0.208 73 D C 1.929 178.242 176.300 0.023 0.000 0.963 73 D CA 0.893 54.935 54.000 0.070 0.000 0.864 73 D CB -0.779 40.057 40.800 0.059 0.000 0.936 73 D HN 0.500 nan 8.370 nan 0.000 0.505 74 G N 0.641 109.378 108.800 -0.106 0.000 2.421 74 G HA2 -0.138 3.824 3.960 0.002 0.000 0.217 74 G HA3 -0.138 3.824 3.960 0.002 0.000 0.217 74 G C 1.623 176.416 174.900 -0.177 0.000 1.143 74 G CA 0.015 44.995 45.100 -0.201 0.000 0.784 74 G HN 0.261 nan 8.290 nan 0.000 0.541 75 L N 0.583 121.639 121.223 -0.279 0.000 2.362 75 L HA 0.054 4.396 4.340 0.002 0.000 0.219 75 L C 2.992 179.741 176.870 -0.202 0.000 1.134 75 L CA 0.658 55.318 54.840 -0.300 0.000 0.807 75 L CB -0.122 41.681 42.059 -0.427 0.000 0.927 75 L HN 0.301 nan 8.230 nan 0.000 0.447 76 A N -1.431 121.282 122.820 -0.177 0.000 2.218 76 A HA -0.027 4.295 4.320 0.002 0.000 0.209 76 A C 0.787 178.082 177.584 -0.481 0.000 1.168 76 A CA 0.420 52.282 52.037 -0.291 0.000 0.804 76 A CB -0.482 18.328 19.000 -0.317 0.000 0.834 76 A HN 0.485 nan 8.150 nan 0.000 0.482 77 H N -1.099 117.872 119.070 -0.164 0.000 2.549 77 H HA 0.361 4.918 4.556 0.002 0.000 0.253 77 H C 0.941 176.176 175.328 -0.154 0.000 1.170 77 H CA -0.344 55.608 56.048 -0.160 0.000 0.943 77 H CB 0.077 29.716 29.762 -0.205 0.000 1.849 77 H HN 0.252 nan 8.280 nan 0.000 0.603 78 L N -0.009 121.166 121.223 -0.080 0.000 2.261 78 L HA -0.165 4.176 4.340 0.002 0.000 0.216 78 L C 0.989 177.820 176.870 -0.065 0.000 1.114 78 L CA 1.147 55.932 54.840 -0.091 0.000 0.777 78 L CB 0.051 42.036 42.059 -0.124 0.000 0.910 78 L HN 0.356 nan 8.230 nan 0.000 0.440 79 D N -0.750 119.619 120.400 -0.052 0.000 2.340 79 D HA -0.034 4.607 4.640 0.002 0.000 0.220 79 D C 0.579 176.858 176.300 -0.035 0.000 1.039 79 D CA 0.593 54.568 54.000 -0.041 0.000 0.866 79 D CB 0.035 40.812 40.800 -0.038 0.000 0.913 79 D HN 0.148 nan 8.370 nan 0.000 0.523 80 N N 0.112 118.793 118.700 -0.032 0.000 2.636 80 N HA 0.117 4.858 4.740 0.002 0.000 0.287 80 N C 0.825 176.290 175.510 -0.075 0.000 1.817 80 N CA -0.034 52.988 53.050 -0.047 0.000 0.842 80 N CB 0.006 38.471 38.487 -0.037 0.000 1.353 80 N HN -0.109 nan 8.380 nan 0.000 0.500 81 L N -0.020 121.169 121.223 -0.055 0.000 2.042 81 L HA -0.141 4.201 4.340 0.002 0.000 0.210 81 L C 2.031 178.906 176.870 0.008 0.000 1.076 81 L CA 1.143 55.974 54.840 -0.016 0.000 0.749 81 L CB -0.132 41.955 42.059 0.047 0.000 0.893 81 L HN 0.238 nan 8.230 nan 0.000 0.432 82 K N 0.168 120.544 120.400 -0.041 0.000 2.009 82 K HA -0.150 4.172 4.320 0.002 0.000 0.210 82 K C 2.047 178.625 176.600 -0.037 0.000 1.049 82 K CA 1.626 57.874 56.287 -0.064 0.000 0.929 82 K CB -0.694 31.678 32.500 -0.212 0.000 0.714 82 K HN 0.360 nan 8.250 nan 0.000 0.440 83 G N -0.916 107.838 108.800 -0.077 0.000 2.408 83 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 83 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 83 G C 1.487 176.295 174.900 -0.153 0.000 1.150 83 G CA 1.247 46.298 45.100 -0.081 0.000 0.776 83 G HN 0.270 nan 8.290 nan 0.000 0.542 84 T N 0.652 115.042 114.554 -0.274 0.000 2.833 84 T HA -0.047 4.304 4.350 0.002 0.000 0.269 84 T C 1.372 175.754 174.700 -0.531 0.000 1.054 84 T CA 0.808 62.590 62.100 -0.529 0.000 1.135 84 T CB -0.230 68.153 68.868 -0.808 0.000 0.869 84 T HN 0.226 nan 8.240 nan 0.000 0.466 85 F N 0.247 120.126 119.950 -0.118 0.000 2.639 85 F HA 0.555 5.083 4.527 0.002 0.000 0.302 85 F C 1.836 177.615 175.800 -0.036 0.000 1.097 85 F CA -1.065 56.880 58.000 -0.093 0.000 1.294 85 F CB -0.515 38.406 39.000 -0.131 0.000 1.027 85 F HN 0.057 nan 8.300 nan 0.000 0.550 86 A N 0.288 123.172 122.820 0.106 0.000 1.883 86 A HA -0.246 4.075 4.320 0.002 0.000 0.217 86 A C 2.421 180.068 177.584 0.106 0.000 1.186 86 A CA 2.687 54.792 52.037 0.113 0.000 0.624 86 A CB -1.238 17.806 19.000 0.072 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.759 111.841 114.554 0.077 0.000 2.857 87 T HA -0.046 4.305 4.350 0.002 0.000 0.266 87 T C 1.697 176.464 174.700 0.113 0.000 1.048 87 T CA 1.302 63.447 62.100 0.074 0.000 1.139 87 T CB -0.331 68.565 68.868 0.047 0.000 0.874 87 T HN 0.064 nan 8.240 nan 0.000 0.455 88 L N 1.728 123.047 121.223 0.159 0.000 2.083 88 L HA 0.075 4.416 4.340 0.002 0.000 0.209 88 L C 2.946 179.974 176.870 0.262 0.000 1.083 88 L CA 1.464 56.446 54.840 0.237 0.000 0.752 88 L CB -1.518 40.699 42.059 0.264 0.000 0.899 88 L HN 0.475 nan 8.230 nan 0.000 0.433 89 S N -0.795 115.013 115.700 0.180 0.000 2.355 89 S HA -0.184 4.287 4.470 0.002 0.000 0.222 89 S C 1.866 176.540 174.600 0.123 0.000 1.031 89 S CA 1.283 59.605 58.200 0.202 0.000 0.993 89 S CB -0.041 63.288 63.200 0.216 0.000 0.859 89 S HN 0.491 nan 8.310 nan 0.000 0.453 90 E N 0.208 120.458 120.200 0.083 0.000 2.070 90 E HA -0.185 4.167 4.350 0.002 0.000 0.197 90 E C 2.083 178.673 176.600 -0.017 0.000 1.004 90 E CA 1.500 57.909 56.400 0.015 0.000 0.805 90 E CB -0.306 29.420 29.700 0.043 0.000 0.744 90 E HN 0.437 nan 8.360 nan 0.000 0.451 91 L N 0.358 121.605 121.223 0.038 0.000 2.046 91 L HA -0.172 4.169 4.340 0.002 0.000 0.208 91 L C 1.950 178.774 176.870 -0.077 0.000 1.077 91 L CA 1.946 56.776 54.840 -0.017 0.000 0.747 91 L CB -0.331 41.734 42.059 0.009 0.000 0.896 91 L HN 0.099 nan 8.230 nan 0.000 0.432 92 H N -2.211 116.864 119.070 0.007 0.000 2.421 92 H HA -0.161 4.396 4.556 0.002 0.000 0.298 92 H C 2.330 177.619 175.328 -0.065 0.000 1.087 92 H CA 1.766 57.862 56.048 0.081 0.000 1.330 92 H CB -0.442 29.539 29.762 0.365 0.000 1.388 92 H HN 0.547 nan 8.280 nan 0.000 0.526 93 C N 0.236 119.346 119.300 -0.316 0.000 2.631 93 C HA -0.073 4.388 4.460 0.002 0.000 0.283 93 C C 2.247 177.070 174.990 -0.279 0.000 1.295 93 C CA 0.918 59.537 59.018 -0.666 0.000 1.697 93 C CB -0.430 26.552 27.740 -1.262 0.000 2.128 93 C HN 0.536 nan 8.230 nan 0.000 0.503 94 D N 0.427 120.694 120.400 -0.222 0.000 2.149 94 D HA -0.050 4.591 4.640 0.002 0.000 0.201 94 D C 2.129 178.310 176.300 -0.199 0.000 0.972 94 D CA 1.290 55.227 54.000 -0.105 0.000 0.835 94 D CB -0.279 40.511 40.800 -0.017 0.000 0.966 94 D HN 0.414 nan 8.370 nan 0.000 0.476 95 K N -0.368 119.871 120.400 -0.269 0.000 2.244 95 K HA 0.257 4.578 4.320 0.002 0.000 0.200 95 K C 1.984 178.257 176.600 -0.545 0.000 1.052 95 K CA 0.231 56.322 56.287 -0.326 0.000 0.980 95 K CB 0.136 32.527 32.500 -0.181 0.000 0.838 95 K HN 0.054 nan 8.250 nan 0.000 0.481 96 L N -0.193 120.758 121.223 -0.453 0.000 2.513 96 L HA 0.121 4.462 4.340 0.002 0.000 0.222 96 L C -0.403 176.343 176.870 -0.208 0.000 1.096 96 L CA -0.044 54.596 54.840 -0.334 0.000 0.857 96 L CB -0.223 41.670 42.059 -0.277 0.000 1.026 96 L HN 0.362 nan 8.230 nan 0.000 0.469 97 H N -0.704 118.380 119.070 0.024 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.457 174.974 175.328 0.172 0.000 1.210 97 H CA 0.142 56.240 56.048 0.083 0.000 1.150 97 H CB -2.219 27.593 29.762 0.084 0.000 1.463 97 H HN 0.031 nan 8.280 nan 0.000 0.427 98 V N 1.253 121.268 119.914 0.168 0.000 2.364 98 V HA 0.067 4.188 4.120 0.002 0.000 0.272 98 V C 0.999 177.075 176.094 -0.030 0.000 1.036 98 V CA -0.726 61.525 62.300 -0.082 0.000 0.880 98 V CB 1.841 33.488 31.823 -0.294 0.000 0.991 98 V HN 0.298 nan 8.190 nan 0.000 0.460 99 D N 7.553 127.929 120.400 -0.040 0.000 2.472 99 D HA 0.069 4.710 4.640 0.002 0.000 0.248 99 D C -1.557 174.436 176.300 -0.512 0.000 1.174 99 D CA -1.547 52.366 54.000 -0.145 0.000 0.883 99 D CB 1.799 42.593 40.800 -0.008 0.000 1.149 99 D HN 0.244 nan 8.370 nan 0.000 0.488 100 P HA -0.096 nan 4.420 nan 0.000 0.226 100 P C 0.923 177.882 177.300 -0.569 0.000 1.153 100 P CA 0.573 63.089 63.100 -0.973 0.000 0.777 100 P CB 0.293 31.619 31.700 -0.624 0.000 0.794 101 E N 0.856 120.854 120.200 -0.337 0.000 2.160 101 E HA -0.215 4.137 4.350 0.002 0.000 0.195 101 E C 1.440 177.928 176.600 -0.187 0.000 0.991 101 E CA 1.598 57.891 56.400 -0.179 0.000 0.810 101 E CB -1.170 28.475 29.700 -0.092 0.000 0.742 101 E HN 0.265 nan 8.360 nan 0.000 0.466 102 N N -0.974 117.551 118.700 -0.292 0.000 2.289 102 N HA -0.122 4.619 4.740 0.002 0.000 0.184 102 N C 1.024 176.448 175.510 -0.143 0.000 1.016 102 N CA 1.052 53.967 53.050 -0.224 0.000 0.872 102 N CB -0.184 38.142 38.487 -0.268 0.000 0.973 102 N HN 0.148 nan 8.380 nan 0.000 0.433 103 F N 1.108 120.996 119.950 -0.104 0.000 2.234 103 F HA -0.005 4.524 4.527 0.002 0.000 0.299 103 F C 2.145 177.898 175.800 -0.077 0.000 1.087 103 F CA 0.759 58.694 58.000 -0.109 0.000 1.340 103 F CB -0.482 38.428 39.000 -0.150 0.000 1.031 103 F HN -0.030 nan 8.300 nan 0.000 0.500 104 R N 0.022 120.571 120.500 0.081 0.000 2.073 104 R HA -0.058 4.284 4.340 0.002 0.000 0.229 104 R C 2.241 178.536 176.300 -0.007 0.000 1.120 104 R CA 1.014 57.136 56.100 0.035 0.000 0.967 104 R CB -0.618 29.686 30.300 0.007 0.000 0.862 104 R HN 0.279 nan 8.270 nan 0.000 0.436 105 L N 0.447 121.621 121.223 -0.082 0.000 2.012 105 L HA -0.208 4.134 4.340 0.002 0.000 0.210 105 L C 2.392 179.236 176.870 -0.043 0.000 1.073 105 L CA 0.837 55.569 54.840 -0.180 0.000 0.748 105 L CB -0.540 41.271 42.059 -0.413 0.000 0.891 105 L HN 0.195 nan 8.230 nan 0.000 0.431 106 L N 0.505 121.733 121.223 0.007 0.000 2.042 106 L HA -0.095 4.246 4.340 0.002 0.000 0.210 106 L C 2.345 179.235 176.870 0.033 0.000 1.076 106 L CA 2.145 57.009 54.840 0.040 0.000 0.749 106 L CB -1.277 40.824 42.059 0.069 0.000 0.893 106 L HN 0.158 nan 8.230 nan 0.000 0.432 107 G N -0.572 108.260 108.800 0.053 0.000 2.491 107 G HA2 -0.351 3.610 3.960 0.002 0.000 0.218 107 G HA3 -0.351 3.610 3.960 0.002 0.000 0.218 107 G C 1.482 176.426 174.900 0.074 0.000 1.180 107 G CA 0.917 46.059 45.100 0.071 0.000 0.774 107 G HN 0.466 nan 8.290 nan 0.000 0.562 108 N N 0.243 118.988 118.700 0.075 0.000 2.166 108 N HA -0.084 4.657 4.740 0.002 0.000 0.186 108 N C 2.356 177.921 175.510 0.092 0.000 1.019 108 N CA 1.030 54.136 53.050 0.093 0.000 0.856 108 N CB -0.506 38.037 38.487 0.094 0.000 0.993 108 N HN 0.194 nan 8.380 nan 0.000 0.426 109 V N 1.455 121.424 119.914 0.092 0.000 2.343 109 V HA -0.188 3.933 4.120 0.002 0.000 0.247 109 V C 2.378 178.479 176.094 0.011 0.000 1.051 109 V CA 1.043 63.389 62.300 0.076 0.000 1.036 109 V CB -0.558 31.321 31.823 0.093 0.000 0.654 109 V HN 0.208 nan 8.190 nan 0.000 0.451 110 L N 0.109 121.323 121.223 -0.015 0.000 2.013 110 L HA -0.151 4.190 4.340 0.002 0.000 0.212 110 L C 2.379 179.200 176.870 -0.081 0.000 1.073 110 L CA 1.935 56.729 54.840 -0.077 0.000 0.753 110 L CB -0.706 41.270 42.059 -0.139 0.000 0.890 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.199 118.710 119.914 -0.009 0.000 2.343 111 V HA -0.362 3.759 4.120 0.002 0.000 0.247 111 V C 2.675 178.709 176.094 -0.100 0.000 1.051 111 V CA 1.902 64.204 62.300 0.004 0.000 1.036 111 V CB -0.754 31.175 31.823 0.177 0.000 0.654 111 V HN 0.653 nan 8.190 nan 0.000 0.451 112 C N -0.789 118.501 119.300 -0.018 0.000 2.413 112 C HA -0.112 4.350 4.460 0.002 0.000 0.277 112 C C 2.734 177.695 174.990 -0.049 0.000 1.265 112 C CA 0.946 59.957 59.018 -0.013 0.000 1.752 112 C CB -0.824 26.936 27.740 0.033 0.000 1.998 112 C HN 0.453 nan 8.230 nan 0.000 0.489 113 V N 0.644 120.516 119.914 -0.069 0.000 2.379 113 V HA -0.173 3.948 4.120 0.002 0.000 0.245 113 V C 2.314 178.346 176.094 -0.104 0.000 1.044 113 V CA 1.678 63.949 62.300 -0.048 0.000 1.036 113 V CB -0.564 31.208 31.823 -0.085 0.000 0.664 113 V HN 0.538 nan 8.190 nan 0.000 0.453 114 L N 0.170 121.225 121.223 -0.280 0.000 2.079 114 L HA -0.205 4.136 4.340 0.002 0.000 0.210 114 L C 2.724 179.293 176.870 -0.502 0.000 1.081 114 L CA 1.627 56.233 54.840 -0.390 0.000 0.752 114 L CB -0.813 40.845 42.059 -0.670 0.000 0.896 114 L HN 0.376 nan 8.230 nan 0.000 0.433 115 A N -0.617 121.783 122.820 -0.701 0.000 1.877 115 A HA -0.306 4.016 4.320 0.002 0.000 0.216 115 A C 2.137 179.697 177.584 -0.040 0.000 1.186 115 A CA 1.964 53.779 52.037 -0.370 0.000 0.620 115 A CB -0.991 17.933 19.000 -0.126 0.000 0.822 115 A HN 0.556 nan 8.150 nan 0.000 0.443 116 H N -1.971 117.030 119.070 -0.115 0.000 2.352 116 H HA -0.177 4.380 4.556 0.002 0.000 0.299 116 H C 2.159 177.396 175.328 -0.151 0.000 1.097 116 H CA 1.825 57.814 56.048 -0.098 0.000 1.311 116 H CB -0.088 29.618 29.762 -0.094 0.000 1.377 116 H HN 0.650 nan 8.280 nan 0.000 0.504 117 H N -1.198 117.845 119.070 -0.044 0.000 2.333 117 H HA -0.089 4.468 4.556 0.002 0.000 0.302 117 H C 1.288 176.396 175.328 -0.367 0.000 1.075 117 H CA 1.466 57.340 56.048 -0.290 0.000 1.348 117 H CB 0.083 29.499 29.762 -0.577 0.000 1.393 117 H HN 0.400 nan 8.280 nan 0.000 0.509 118 F N 0.239 120.235 119.950 0.076 0.000 2.776 118 F HA 0.160 4.688 4.527 0.002 0.000 0.300 118 F C 1.965 177.815 175.800 0.083 0.000 1.116 118 F CA 0.486 58.530 58.000 0.073 0.000 1.375 118 F CB -0.053 39.003 39.000 0.094 0.000 1.109 118 F HN 0.228 nan 8.300 nan 0.000 0.585 119 G N 1.335 110.254 108.800 0.198 0.000 2.698 119 G HA2 -0.436 3.525 3.960 0.002 0.000 0.337 119 G HA3 -0.436 3.525 3.960 0.002 0.000 0.337 119 G C 1.594 176.605 174.900 0.186 0.000 1.286 119 G CA 0.839 46.023 45.100 0.140 0.000 1.000 119 G HN 0.231 nan 8.290 nan 0.000 0.547 120 K N 0.710 121.189 120.400 0.133 0.000 2.127 120 K HA -0.174 4.148 4.320 0.002 0.000 0.208 120 K C 2.324 179.002 176.600 0.131 0.000 1.047 120 K CA 1.811 58.165 56.287 0.112 0.000 0.927 120 K CB -0.265 32.283 32.500 0.081 0.000 0.716 120 K HN 0.702 nan 8.250 nan 0.000 0.450 121 E N -0.279 120.026 120.200 0.174 0.000 2.274 121 E HA -0.096 4.255 4.350 0.002 0.000 0.194 121 E C 0.021 176.718 176.600 0.162 0.000 0.996 121 E CA 0.017 56.504 56.400 0.145 0.000 0.840 121 E CB 0.059 29.856 29.700 0.161 0.000 0.772 121 E HN 0.083 nan 8.360 nan 0.000 0.491 122 F N 2.416 122.410 119.950 0.073 0.000 2.640 122 F HA 0.060 4.588 4.527 0.002 0.000 0.354 122 F C 0.388 176.220 175.800 0.054 0.000 1.213 122 F CA -0.320 57.713 58.000 0.055 0.000 1.314 122 F CB -0.440 38.616 39.000 0.094 0.000 1.679 122 F HN -0.212 nan 8.300 nan 0.000 0.622 123 T N 0.977 115.470 114.554 -0.101 0.000 2.802 123 T HA 0.157 4.509 4.350 0.002 0.000 0.305 123 T C -1.515 173.074 174.700 -0.184 0.000 1.053 123 T CA -1.372 60.673 62.100 -0.092 0.000 1.058 123 T CB 1.003 69.835 68.868 -0.059 0.000 0.988 123 T HN 0.132 nan 8.240 nan 0.000 0.539 124 P HA -0.050 nan 4.420 nan 0.000 0.216 124 P C -1.446 175.789 177.300 -0.109 0.000 1.157 124 P CA 1.398 64.447 63.100 -0.085 0.000 0.880 124 P CB -1.283 30.397 31.700 -0.032 0.000 0.791 125 P HA -0.100 nan 4.420 nan 0.000 0.216 125 P C 1.672 178.902 177.300 -0.117 0.000 1.153 125 P CA 1.032 64.082 63.100 -0.083 0.000 0.848 125 P CB -0.495 31.169 31.700 -0.060 0.000 0.787 126 V N 0.018 119.823 119.914 -0.183 0.000 2.358 126 V HA -0.266 3.855 4.120 0.002 0.000 0.246 126 V C 2.762 178.675 176.094 -0.302 0.000 1.047 126 V CA 1.893 64.071 62.300 -0.204 0.000 1.035 126 V CB -1.254 30.421 31.823 -0.246 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.190 119.643 119.800 -0.578 0.000 2.030 127 Q HA -0.259 4.083 4.340 0.002 0.000 0.204 127 Q C 2.284 178.269 176.000 -0.025 0.000 0.986 127 Q CA 2.323 57.881 55.803 -0.408 0.000 0.843 127 Q CB -0.340 28.243 28.738 -0.259 0.000 0.904 127 Q HN 0.606 nan 8.270 nan 0.000 0.420 128 A N 0.865 123.659 122.820 -0.043 0.000 1.892 128 A HA -0.195 4.126 4.320 0.002 0.000 0.218 128 A C 2.319 179.912 177.584 0.014 0.000 1.188 128 A CA 2.065 54.104 52.037 0.003 0.000 0.631 128 A CB -1.164 17.826 19.000 -0.016 0.000 0.822 128 A HN 0.611 nan 8.150 nan 0.000 0.447 129 A N -1.855 120.956 122.820 -0.015 0.000 1.902 129 A HA -0.083 4.238 4.320 0.002 0.000 0.217 129 A C 2.093 179.645 177.584 -0.053 0.000 1.181 129 A CA 1.569 53.571 52.037 -0.059 0.000 0.623 129 A CB -0.771 18.164 19.000 -0.109 0.000 0.818 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 Y N 0.145 120.472 120.300 0.046 0.000 2.293 130 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 130 Y C 2.785 178.769 175.900 0.139 0.000 1.137 130 Y CA 1.608 59.794 58.100 0.143 0.000 1.202 130 Y CB 0.014 38.648 38.460 0.291 0.000 0.990 130 Y HN 0.322 nan 8.280 nan 0.000 0.537 131 Q N 0.411 120.350 119.800 0.232 0.000 2.119 131 Q HA -0.176 4.165 4.340 0.002 0.000 0.201 131 Q C 1.998 178.062 176.000 0.107 0.000 0.972 131 Q CA 1.282 57.185 55.803 0.166 0.000 0.847 131 Q CB -0.235 28.577 28.738 0.123 0.000 0.903 131 Q HN 0.508 nan 8.270 nan 0.000 0.433 132 K N 0.028 120.465 120.400 0.063 0.000 2.057 132 K HA -0.074 4.247 4.320 0.002 0.000 0.206 132 K C 2.227 178.834 176.600 0.012 0.000 1.050 132 K CA 1.112 57.415 56.287 0.026 0.000 0.935 132 K CB -0.058 32.439 32.500 -0.006 0.000 0.715 132 K HN -0.009 nan 8.250 nan 0.000 0.439 133 V N 1.061 120.972 119.914 -0.005 0.000 2.295 133 V HA -0.224 3.898 4.120 0.002 0.000 0.246 133 V C 2.292 178.408 176.094 0.037 0.000 1.049 133 V CA 1.457 63.734 62.300 -0.038 0.000 1.024 133 V CB -0.317 31.440 31.823 -0.110 0.000 0.648 133 V HN 0.097 nan 8.190 nan 0.000 0.447 134 V N 0.097 120.110 119.914 0.165 0.000 2.332 134 V HA -0.305 3.816 4.120 0.002 0.000 0.248 134 V C 2.647 178.800 176.094 0.097 0.000 1.055 134 V CA 2.253 64.677 62.300 0.206 0.000 1.038 134 V CB -0.843 31.123 31.823 0.239 0.000 0.651 134 V HN 0.581 nan 8.190 nan 0.000 0.450 135 A N -0.172 122.689 122.820 0.069 0.000 1.898 135 A HA -0.033 4.289 4.320 0.002 0.000 0.216 135 A C 2.404 179.993 177.584 0.008 0.000 1.181 135 A CA 1.728 53.789 52.037 0.040 0.000 0.620 135 A CB -1.168 17.857 19.000 0.041 0.000 0.819 135 A HN 0.536 nan 8.150 nan 0.000 0.442 136 G N -0.326 108.470 108.800 -0.007 0.000 2.446 136 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 136 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 136 G C 1.514 176.374 174.900 -0.067 0.000 1.168 136 G CA 1.398 46.478 45.100 -0.033 0.000 0.771 136 G HN 0.323 nan 8.290 nan 0.000 0.551 137 V N 1.496 121.344 119.914 -0.110 0.000 2.358 137 V HA -0.101 4.020 4.120 0.002 0.000 0.246 137 V C 3.315 179.230 176.094 -0.300 0.000 1.047 137 V CA 1.958 64.108 62.300 -0.251 0.000 1.035 137 V CB -0.856 30.787 31.823 -0.299 0.000 0.658 137 V HN 0.496 nan 8.190 nan 0.000 0.452 138 A N 0.393 123.125 122.820 -0.146 0.000 1.877 138 A HA -0.292 4.029 4.320 0.002 0.000 0.216 138 A C 2.066 179.617 177.584 -0.056 0.000 1.186 138 A CA 2.397 54.382 52.037 -0.086 0.000 0.620 138 A CB -0.922 18.109 19.000 0.051 0.000 0.822 138 A HN 0.677 nan 8.150 nan 0.000 0.443 139 N N -0.090 118.595 118.700 -0.025 0.000 2.104 139 N HA -0.110 4.631 4.740 0.002 0.000 0.190 139 N C 1.945 177.468 175.510 0.021 0.000 1.024 139 N CA 1.047 54.105 53.050 0.013 0.000 0.853 139 N CB -0.242 38.252 38.487 0.012 0.000 1.008 139 N HN 0.513 nan 8.380 nan 0.000 0.424 140 A N 0.993 123.792 122.820 -0.036 0.000 1.930 140 A HA -0.055 4.266 4.320 0.002 0.000 0.217 140 A C 2.090 179.673 177.584 -0.002 0.000 1.175 140 A CA 0.943 52.985 52.037 0.008 0.000 0.627 140 A CB -0.551 18.489 19.000 0.067 0.000 0.815 140 A HN 0.193 nan 8.150 nan 0.000 0.443 141 L N -1.066 120.019 121.223 -0.231 0.000 2.217 141 L HA -0.097 4.244 4.340 0.002 0.000 0.211 141 L C 2.759 179.666 176.870 0.062 0.000 1.107 141 L CA 0.816 55.446 54.840 -0.350 0.000 0.783 141 L CB -0.190 41.166 42.059 -1.172 0.000 0.919 141 L HN 0.433 nan 8.230 nan 0.000 0.442 142 A N -1.965 120.930 122.820 0.125 0.000 2.178 142 A HA -0.148 4.173 4.320 0.002 0.000 0.211 142 A C 2.113 179.871 177.584 0.289 0.000 1.157 142 A CA 0.320 52.442 52.037 0.143 0.000 0.780 142 A CB -0.682 18.320 19.000 0.004 0.000 0.828 142 A HN 0.433 nan 8.150 nan 0.000 0.476 143 H N 0.401 119.571 119.070 0.168 0.000 2.421 143 H HA -0.036 4.521 4.556 0.002 0.000 0.298 143 H C 0.536 175.979 175.328 0.192 0.000 1.087 143 H CA 1.355 57.490 56.048 0.145 0.000 1.330 143 H CB 0.249 30.067 29.762 0.094 0.000 1.388 143 H HN 0.180 nan 8.280 nan 0.000 0.526 144 K N 0.754 121.277 120.400 0.205 0.000 2.437 144 K HA 0.018 4.339 4.320 0.002 0.000 0.198 144 K C -0.526 176.163 176.600 0.148 0.000 1.024 144 K CA -0.222 56.132 56.287 0.112 0.000 1.148 144 K CB -0.431 32.150 32.500 0.135 0.000 0.860 144 K HN 0.217 nan 8.250 nan 0.000 0.515 145 Y N 1.649 121.967 120.300 0.030 0.000 2.397 145 Y HA 0.032 4.583 4.550 0.002 0.000 0.335 145 Y C 1.175 177.072 175.900 -0.004 0.000 1.213 145 Y CA 0.096 58.185 58.100 -0.018 0.000 1.391 145 Y CB 0.437 38.897 38.460 -0.001 0.000 1.293 145 Y HN 0.309 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.124 119.070 0.091 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.077 56.048 0.049 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496