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 1cbl_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 0.000 176.119 176.094 0.042 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 H N 5.247 124.304 119.070 -0.023 0.000 2.661 2 H HA 0.685 5.243 4.556 0.004 0.000 0.290 2 H C -2.029 173.280 175.328 -0.031 0.000 1.082 2 H CA -0.567 55.467 56.048 -0.024 0.000 1.234 2 H CB 1.452 31.203 29.762 -0.018 0.000 1.387 2 H HN 0.479 nan 8.280 nan 0.000 0.476 3 L N 4.998 125.912 121.223 -0.516 0.000 2.341 3 L HA 0.195 4.539 4.340 0.006 0.000 0.278 3 L C 0.529 177.123 176.870 -0.460 0.000 1.005 3 L CA -0.452 54.098 54.840 -0.484 0.000 0.818 3 L CB 1.910 43.822 42.059 -0.245 0.000 1.259 3 L HN 0.747 nan 8.230 nan 0.000 0.418 4 T N 1.105 115.415 114.554 -0.406 0.000 2.899 4 T HA 0.324 4.678 4.350 0.006 0.000 0.295 4 T C -1.962 172.670 174.700 -0.113 0.000 1.033 4 T CA -1.441 60.559 62.100 -0.166 0.000 1.084 4 T CB 1.046 69.865 68.868 -0.081 0.000 0.979 4 T HN 0.450 nan 8.240 nan 0.000 0.532 5 P HA -0.104 nan 4.420 nan 0.000 0.218 5 P C 1.541 178.812 177.300 -0.049 0.000 1.148 5 P CA 0.616 63.686 63.100 -0.049 0.000 0.822 5 P CB 0.102 31.786 31.700 -0.027 0.000 0.784 6 E N 0.473 120.646 120.200 -0.045 0.000 2.106 6 E HA -0.202 4.151 4.350 0.006 0.000 0.192 6 E C 1.722 178.291 176.600 -0.053 0.000 0.984 6 E CA 1.448 57.825 56.400 -0.038 0.000 0.806 6 E CB -0.238 29.445 29.700 -0.030 0.000 0.750 6 E HN 0.344 nan 8.360 nan 0.000 0.458 7 E N 0.240 120.392 120.200 -0.080 0.000 2.046 7 E HA -0.129 4.224 4.350 0.006 0.000 0.190 7 E C 2.203 178.735 176.600 -0.114 0.000 0.982 7 E CA 0.751 57.088 56.400 -0.104 0.000 0.800 7 E CB -0.062 29.549 29.700 -0.148 0.000 0.756 7 E HN 0.060 nan 8.360 nan 0.000 0.449 8 K N 1.003 121.334 120.400 -0.115 0.000 2.074 8 K HA -0.199 4.125 4.320 0.006 0.000 0.209 8 K C 2.402 178.955 176.600 -0.079 0.000 1.048 8 K CA 1.705 57.926 56.287 -0.110 0.000 0.926 8 K CB -0.150 32.294 32.500 -0.093 0.000 0.713 8 K HN 0.060 nan 8.250 nan 0.000 0.444 9 S N -0.105 115.562 115.700 -0.055 0.000 2.368 9 S HA -0.117 4.357 4.470 0.006 0.000 0.225 9 S C 2.102 176.694 174.600 -0.012 0.000 1.030 9 S CA 1.141 59.323 58.200 -0.029 0.000 0.999 9 S CB -0.298 62.888 63.200 -0.023 0.000 0.844 9 S HN 0.365 nan 8.310 nan 0.000 0.459 10 A N 0.763 123.574 122.820 -0.016 0.000 1.969 10 A HA 0.162 4.486 4.320 0.006 0.000 0.218 10 A C 2.373 179.997 177.584 0.068 0.000 1.169 10 A CA 1.381 53.427 52.037 0.015 0.000 0.635 10 A CB -0.852 18.151 19.000 0.005 0.000 0.810 10 A HN 0.475 nan 8.150 nan 0.000 0.445 11 V N -0.923 118.996 119.914 0.008 0.000 2.283 11 V HA -0.174 3.949 4.120 0.006 0.000 0.243 11 V C 2.753 178.917 176.094 0.117 0.000 1.039 11 V CA 2.436 64.717 62.300 -0.032 0.000 1.016 11 V CB -0.939 30.695 31.823 -0.315 0.000 0.650 11 V HN 0.564 nan 8.190 nan 0.000 0.449 12 T N 0.239 114.818 114.554 0.041 0.000 2.622 12 T HA -0.200 4.154 4.350 0.006 0.000 0.266 12 T C 2.039 176.814 174.700 0.125 0.000 1.047 12 T CA 1.853 64.003 62.100 0.082 0.000 1.159 12 T CB -0.502 68.375 68.868 0.015 0.000 0.863 12 T HN 0.556 nan 8.240 nan 0.000 0.422 13 A N 1.064 123.928 122.820 0.072 0.000 1.869 13 A HA -0.134 4.190 4.320 0.006 0.000 0.218 13 A C 2.294 179.906 177.584 0.047 0.000 1.203 13 A CA 1.979 54.044 52.037 0.048 0.000 0.638 13 A CB -1.090 17.921 19.000 0.018 0.000 0.831 13 A HN 0.466 nan 8.150 nan 0.000 0.450 14 L N -1.530 119.733 121.223 0.066 0.000 2.093 14 L HA -0.128 4.215 4.340 0.006 0.000 0.208 14 L C 2.362 179.262 176.870 0.050 0.000 1.085 14 L CA 1.695 56.501 54.840 -0.057 0.000 0.755 14 L CB -0.332 41.686 42.059 -0.068 0.000 0.904 14 L HN 0.709 nan 8.230 nan 0.000 0.435 15 W N 0.350 121.704 121.300 0.090 0.000 2.392 15 W HA -0.139 4.524 4.660 0.006 0.000 0.279 15 W C 1.860 178.427 176.519 0.079 0.000 1.225 15 W CA 1.112 58.540 57.345 0.137 0.000 1.233 15 W CB -0.244 29.330 29.460 0.190 0.000 1.122 15 W HN 0.388 nan 8.180 nan 0.000 0.561 16 G N 0.913 109.801 108.800 0.147 0.000 2.448 16 G HA2 -0.292 3.671 3.960 0.006 0.000 0.219 16 G HA3 -0.292 3.671 3.960 0.006 0.000 0.219 16 G C 1.316 176.197 174.900 -0.032 0.000 1.127 16 G CA 0.852 45.980 45.100 0.047 0.000 0.766 16 G HN 0.347 nan 8.290 nan 0.000 0.552 17 K N 0.026 120.388 120.400 -0.063 0.000 2.372 17 K HA 0.347 4.670 4.320 0.006 0.000 0.200 17 K C 0.004 176.645 176.600 0.069 0.000 1.022 17 K CA -0.359 55.917 56.287 -0.018 0.000 1.125 17 K CB 1.158 33.642 32.500 -0.027 0.000 0.855 17 K HN 0.103 nan 8.250 nan 0.000 0.524 18 V N 2.473 122.344 119.914 -0.071 0.000 2.775 18 V HA 0.002 4.126 4.120 0.006 0.000 0.299 18 V C 0.305 176.275 176.094 -0.206 0.000 1.062 18 V CA -0.688 61.519 62.300 -0.155 0.000 1.063 18 V CB 0.975 32.368 31.823 -0.717 0.000 0.994 18 V HN 0.276 nan 8.190 nan 0.000 0.483 19 N N 3.429 122.040 118.700 -0.148 0.000 3.083 19 N HA 0.090 4.833 4.740 0.006 0.000 0.260 19 N C 0.852 176.264 175.510 -0.164 0.000 1.163 19 N CA 0.223 53.207 53.050 -0.110 0.000 1.060 19 N CB 0.847 39.311 38.487 -0.038 0.000 1.345 19 N HN 0.576 nan 8.380 nan 0.000 0.515 20 V N 1.909 121.700 119.914 -0.204 0.000 2.233 20 V HA -0.330 3.793 4.120 0.006 0.000 0.252 20 V C 1.409 177.458 176.094 -0.076 0.000 1.063 20 V CA 2.313 64.514 62.300 -0.164 0.000 1.032 20 V CB -0.518 31.265 31.823 -0.066 0.000 0.645 20 V HN 0.413 nan 8.190 nan 0.000 0.446 21 D N 0.106 120.479 120.400 -0.045 0.000 2.269 21 D HA -0.293 4.351 4.640 0.006 0.000 0.191 21 D C 2.139 178.418 176.300 -0.035 0.000 1.007 21 D CA 2.595 56.581 54.000 -0.022 0.000 0.855 21 D CB -0.652 40.138 40.800 -0.016 0.000 0.979 21 D HN 0.863 nan 8.370 nan 0.000 0.452 22 E N 0.338 120.511 120.200 -0.045 0.000 2.038 22 E HA -0.166 4.187 4.350 0.006 0.000 0.195 22 E C 2.202 178.750 176.600 -0.087 0.000 1.000 22 E CA 1.238 57.614 56.400 -0.041 0.000 0.803 22 E CB -0.076 29.623 29.700 -0.003 0.000 0.750 22 E HN 0.059 nan 8.360 nan 0.000 0.448 23 V N 1.013 120.832 119.914 -0.159 0.000 2.392 23 V HA -0.219 3.904 4.120 0.006 0.000 0.249 23 V C 2.425 178.418 176.094 -0.169 0.000 1.059 23 V CA 1.887 64.015 62.300 -0.286 0.000 1.051 23 V CB -0.976 30.604 31.823 -0.406 0.000 0.658 23 V HN 0.545 nan 8.190 nan 0.000 0.455 24 G N 0.106 108.854 108.800 -0.087 0.000 2.446 24 G HA2 -0.186 3.778 3.960 0.006 0.000 0.217 24 G HA3 -0.186 3.778 3.960 0.006 0.000 0.217 24 G C 1.622 176.502 174.900 -0.032 0.000 1.168 24 G CA 0.951 46.038 45.100 -0.023 0.000 0.771 24 G HN 0.585 nan 8.290 nan 0.000 0.551 25 G N 0.202 108.979 108.800 -0.039 0.000 2.422 25 G HA2 -0.081 3.883 3.960 0.006 0.000 0.218 25 G HA3 -0.081 3.883 3.960 0.006 0.000 0.218 25 G C 1.650 176.517 174.900 -0.056 0.000 1.140 25 G CA 1.292 46.373 45.100 -0.033 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.545 26 E N 1.170 121.317 120.200 -0.088 0.000 2.028 26 E HA 0.066 4.419 4.350 0.006 0.000 0.191 26 E C 2.786 179.306 176.600 -0.133 0.000 0.988 26 E CA 1.359 57.684 56.400 -0.126 0.000 0.799 26 E CB -0.708 28.881 29.700 -0.185 0.000 0.755 26 E HN 0.226 nan 8.360 nan 0.000 0.447 27 A N 0.529 123.270 122.820 -0.132 0.000 1.883 27 A HA -0.162 4.161 4.320 0.006 0.000 0.217 27 A C 2.300 179.857 177.584 -0.045 0.000 1.186 27 A CA 1.679 53.660 52.037 -0.094 0.000 0.624 27 A CB -0.951 18.005 19.000 -0.074 0.000 0.822 27 A HN 0.356 nan 8.150 nan 0.000 0.444 28 L N -0.018 121.186 121.223 -0.033 0.000 2.017 28 L HA -0.039 4.305 4.340 0.006 0.000 0.208 28 L C 2.496 179.322 176.870 -0.073 0.000 1.073 28 L CA 2.249 57.066 54.840 -0.038 0.000 0.745 28 L CB -0.948 41.095 42.059 -0.027 0.000 0.894 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 G N -1.062 107.697 108.800 -0.068 0.000 2.440 29 G HA2 -0.273 3.691 3.960 0.006 0.000 0.218 29 G HA3 -0.273 3.691 3.960 0.006 0.000 0.218 29 G C 1.777 176.632 174.900 -0.075 0.000 1.154 29 G CA 0.765 45.824 45.100 -0.068 0.000 0.767 29 G HN 0.352 nan 8.290 nan 0.000 0.552 30 R N -0.658 119.794 120.500 -0.080 0.000 2.096 30 R HA 0.025 4.369 4.340 0.006 0.000 0.235 30 R C 2.502 178.760 176.300 -0.070 0.000 1.127 30 R CA 0.975 57.022 56.100 -0.089 0.000 0.968 30 R CB -0.424 29.815 30.300 -0.101 0.000 0.861 30 R HN 0.387 nan 8.270 nan 0.000 0.440 31 L N 1.108 122.323 121.223 -0.014 0.000 2.017 31 L HA -0.166 4.177 4.340 0.006 0.000 0.208 31 L C 1.943 178.807 176.870 -0.009 0.000 1.073 31 L CA 1.701 56.583 54.840 0.070 0.000 0.745 31 L CB -0.280 41.822 42.059 0.072 0.000 0.894 31 L HN 0.114 nan 8.230 nan 0.000 0.432 32 L N -1.877 119.312 121.223 -0.056 0.000 2.141 32 L HA -0.167 4.177 4.340 0.006 0.000 0.209 32 L C 2.369 179.175 176.870 -0.106 0.000 1.094 32 L CA 0.670 55.467 54.840 -0.071 0.000 0.763 32 L CB -0.675 41.342 42.059 -0.071 0.000 0.908 32 L HN 0.136 nan 8.230 nan 0.000 0.437 33 V N -0.728 119.115 119.914 -0.117 0.000 2.283 33 V HA -0.184 3.940 4.120 0.006 0.000 0.243 33 V C 2.337 178.303 176.094 -0.214 0.000 1.039 33 V CA 1.389 63.610 62.300 -0.132 0.000 1.016 33 V CB 0.099 31.857 31.823 -0.107 0.000 0.650 33 V HN 0.164 nan 8.190 nan 0.000 0.449 34 V N -1.569 118.155 119.914 -0.315 0.000 2.453 34 V HA -0.114 4.010 4.120 0.006 0.000 0.247 34 V C 0.742 176.329 176.094 -0.844 0.000 1.048 34 V CA 1.303 63.249 62.300 -0.590 0.000 1.049 34 V CB -0.546 30.849 31.823 -0.715 0.000 0.672 34 V HN 0.601 nan 8.190 nan 0.000 0.457 35 Y N 0.409 120.443 120.300 -0.443 0.000 2.748 35 Y HA 0.386 4.950 4.550 0.023 0.000 0.359 35 Y C -1.661 173.612 175.900 -1.045 0.000 1.030 35 Y CA -2.972 54.500 58.100 -1.047 0.000 1.169 35 Y CB 0.485 38.377 38.460 -0.946 0.000 1.127 35 Y HN 0.133 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.221 36 P C 1.128 178.393 177.300 -0.059 0.000 1.145 36 P CA 1.544 64.525 63.100 -0.199 0.000 0.795 36 P CB -0.021 31.646 31.700 -0.054 0.000 0.775 37 W N 1.202 122.576 121.300 0.124 0.000 2.465 37 W HA -0.058 4.603 4.660 0.002 0.000 0.268 37 W C 1.623 178.225 176.519 0.139 0.000 1.242 37 W CA 1.604 59.004 57.345 0.092 0.000 1.248 37 W CB -2.493 27.015 29.460 0.079 0.000 1.118 37 W HN -0.046 nan 8.180 nan 0.000 0.587 38 T N -1.736 112.807 114.554 -0.019 0.000 3.051 38 T HA -0.143 4.211 4.350 0.006 0.000 0.269 38 T C 1.525 176.453 174.700 0.380 0.000 1.127 38 T CA 1.421 63.702 62.100 0.300 0.000 1.107 38 T CB -0.487 68.494 68.868 0.189 0.000 0.898 38 T HN 0.456 nan 8.240 nan 0.000 0.517 39 Q N 0.357 120.273 119.800 0.194 0.000 2.226 39 Q HA 0.022 4.366 4.340 0.006 0.000 0.204 39 Q C 2.529 178.603 176.000 0.123 0.000 0.975 39 Q CA 0.755 56.670 55.803 0.187 0.000 0.866 39 Q CB -0.216 28.575 28.738 0.089 0.000 0.915 39 Q HN 0.500 nan 8.270 nan 0.000 0.440 40 R N 0.037 120.543 120.500 0.010 0.000 2.139 40 R HA -0.163 4.180 4.340 0.006 0.000 0.243 40 R C 1.406 177.492 176.300 -0.358 0.000 1.145 40 R CA 1.250 57.228 56.100 -0.204 0.000 0.976 40 R CB -0.080 30.035 30.300 -0.308 0.000 0.866 40 R HN 0.254 nan 8.270 nan 0.000 0.449 41 F N -1.249 118.583 119.950 -0.197 0.000 2.502 41 F HA -0.033 4.494 4.527 0.001 0.000 0.298 41 F C 0.743 175.982 175.800 -0.936 0.000 1.111 41 F CA 0.681 58.330 58.000 -0.584 0.000 1.445 41 F CB 0.229 38.725 39.000 -0.840 0.000 1.081 41 F HN -0.064 nan 8.300 nan 0.000 0.558 42 F N -0.985 118.851 119.950 -0.190 0.000 2.835 42 F HA 0.239 4.767 4.527 0.002 0.000 0.342 42 F C 1.352 176.972 175.800 -0.299 0.000 1.202 42 F CA -0.727 56.935 58.000 -0.565 0.000 1.240 42 F CB -0.573 37.977 39.000 -0.751 0.000 1.005 42 F HN -0.104 nan 8.300 nan 0.000 0.507 43 E N 0.356 120.533 120.200 -0.038 0.000 2.204 43 E HA -0.170 4.183 4.350 0.006 0.000 0.195 43 E C 2.109 178.756 176.600 0.079 0.000 0.990 43 E CA 1.550 57.964 56.400 0.022 0.000 0.821 43 E CB 0.065 29.753 29.700 -0.019 0.000 0.750 43 E HN 0.384 nan 8.360 nan 0.000 0.477 44 S N -0.262 115.498 115.700 0.099 0.000 2.607 44 S HA -0.012 4.462 4.470 0.006 0.000 0.224 44 S C 1.293 176.113 174.600 0.367 0.000 0.969 44 S CA 0.066 58.376 58.200 0.183 0.000 0.927 44 S CB -0.114 63.181 63.200 0.158 0.000 0.772 44 S HN 0.077 nan 8.310 nan 0.000 0.533 45 F N 2.369 122.374 119.950 0.091 0.000 2.743 45 F HA 0.452 4.985 4.527 0.008 0.000 0.297 45 F C 1.850 177.684 175.800 0.056 0.000 1.131 45 F CA -0.322 57.729 58.000 0.086 0.000 1.426 45 F CB -0.252 38.819 39.000 0.119 0.000 1.116 45 F HN 0.517 nan 8.300 nan 0.000 0.583 46 G N -0.120 108.821 108.800 0.235 0.000 2.358 46 G HA2 -0.160 3.803 3.960 0.006 0.000 0.198 46 G HA3 -0.160 3.803 3.960 0.006 0.000 0.198 46 G C -1.277 173.690 174.900 0.111 0.000 1.220 46 G CA -0.481 44.699 45.100 0.133 0.000 1.187 46 G HN 0.090 nan 8.290 nan 0.000 0.544 47 D N 0.934 121.383 120.400 0.082 0.000 2.295 47 D HA 0.611 5.255 4.640 0.006 0.000 0.248 47 D C 1.125 177.463 176.300 0.065 0.000 1.154 47 D CA -0.138 53.898 54.000 0.061 0.000 0.857 47 D CB 0.700 41.524 40.800 0.040 0.000 1.117 47 D HN 0.456 nan 8.370 nan 0.000 0.468 48 L N 2.777 124.034 121.223 0.057 0.000 3.386 48 L HA 0.073 4.416 4.340 0.006 0.000 0.307 48 L C 1.832 178.719 176.870 0.028 0.000 1.235 48 L CA -0.065 54.804 54.840 0.048 0.000 1.056 48 L CB 0.223 42.322 42.059 0.067 0.000 1.453 48 L HN 0.393 nan 8.230 nan 0.000 0.615 49 S N -0.712 115.004 115.700 0.027 0.000 2.474 49 S HA -0.051 4.423 4.470 0.006 0.000 0.235 49 S C 1.013 175.619 174.600 0.010 0.000 0.997 49 S CA 0.906 59.118 58.200 0.019 0.000 0.949 49 S CB -0.490 62.721 63.200 0.020 0.000 0.766 49 S HN 0.485 nan 8.310 nan 0.000 0.517 50 T N -2.969 111.589 114.554 0.007 0.000 2.903 50 T HA 0.594 4.948 4.350 0.006 0.000 0.299 50 T C -2.839 171.857 174.700 -0.006 0.000 1.093 50 T CA -1.859 60.240 62.100 -0.001 0.000 1.002 50 T CB 1.823 70.691 68.868 0.001 0.000 1.127 50 T HN -0.209 nan 8.240 nan 0.000 0.488 51 P HA -0.021 nan 4.420 nan 0.000 0.219 51 P C 0.894 178.184 177.300 -0.017 0.000 1.146 51 P CA 0.888 63.974 63.100 -0.023 0.000 0.808 51 P CB 0.125 31.807 31.700 -0.030 0.000 0.779 52 D N -0.923 119.470 120.400 -0.011 0.000 2.162 52 D HA -0.028 4.615 4.640 0.006 0.000 0.203 52 D C 2.013 178.312 176.300 -0.002 0.000 0.967 52 D CA 1.158 55.153 54.000 -0.008 0.000 0.840 52 D CB -0.394 40.402 40.800 -0.006 0.000 0.972 52 D HN 0.021 nan 8.370 nan 0.000 0.482 53 A N 1.017 123.838 122.820 0.002 0.000 1.865 53 A HA -0.173 4.151 4.320 0.006 0.000 0.217 53 A C 2.559 180.152 177.584 0.015 0.000 1.191 53 A CA 1.576 53.620 52.037 0.012 0.000 0.623 53 A CB -0.907 18.103 19.000 0.016 0.000 0.826 53 A HN 0.128 nan 8.150 nan 0.000 0.444 54 V N 0.045 119.965 119.914 0.010 0.000 2.255 54 V HA -0.312 3.811 4.120 0.006 0.000 0.247 54 V C 2.671 178.765 176.094 0.000 0.000 1.051 54 V CA 2.134 64.439 62.300 0.009 0.000 1.018 54 V CB -0.761 31.056 31.823 -0.011 0.000 0.641 54 V HN 0.519 nan 8.190 nan 0.000 0.445 55 M N 0.531 120.124 119.600 -0.012 0.000 2.279 55 M HA -0.036 4.447 4.480 0.006 0.000 0.264 55 M C 2.220 178.514 176.300 -0.010 0.000 1.062 55 M CA 1.859 57.149 55.300 -0.017 0.000 1.099 55 M CB -1.735 30.851 32.600 -0.024 0.000 1.394 55 M HN 0.471 nan 8.290 nan 0.000 0.426 56 G N 0.125 108.923 108.800 -0.004 0.000 2.430 56 G HA2 -0.131 3.833 3.960 0.006 0.000 0.216 56 G HA3 -0.131 3.833 3.960 0.006 0.000 0.216 56 G C 0.882 175.781 174.900 -0.001 0.000 1.146 56 G CA -0.157 44.941 45.100 -0.003 0.000 0.793 56 G HN 0.410 nan 8.290 nan 0.000 0.537 57 N N 1.507 120.212 118.700 0.009 0.000 2.315 57 N HA 0.011 4.755 4.740 0.006 0.000 0.270 57 N C -1.566 173.936 175.510 -0.013 0.000 1.329 57 N CA -0.779 52.277 53.050 0.011 0.000 0.860 57 N CB 1.698 40.216 38.487 0.051 0.000 1.095 57 N HN 0.019 nan 8.380 nan 0.000 0.487 58 P HA -0.032 nan 4.420 nan 0.000 0.225 58 P C 0.741 177.985 177.300 -0.093 0.000 1.156 58 P CA 1.046 64.117 63.100 -0.048 0.000 0.787 58 P CB 0.361 32.036 31.700 -0.041 0.000 0.802 59 K N -0.396 119.905 120.400 -0.165 0.000 2.062 59 K HA -0.018 4.306 4.320 0.006 0.000 0.205 59 K C 1.963 178.384 176.600 -0.299 0.000 1.051 59 K CA 1.067 57.114 56.287 -0.400 0.000 0.941 59 K CB -1.030 31.024 32.500 -0.742 0.000 0.719 59 K HN 0.018 nan 8.250 nan 0.000 0.440 60 V N 2.846 122.728 119.914 -0.053 0.000 2.255 60 V HA -0.304 3.820 4.120 0.006 0.000 0.247 60 V C 2.161 178.289 176.094 0.058 0.000 1.051 60 V CA 1.953 64.315 62.300 0.103 0.000 1.018 60 V CB -0.560 31.309 31.823 0.077 0.000 0.641 60 V HN 0.362 nan 8.190 nan 0.000 0.445 61 K N 1.192 121.597 120.400 0.009 0.000 1.991 61 K HA -0.175 4.148 4.320 0.006 0.000 0.212 61 K C 2.341 178.950 176.600 0.016 0.000 1.049 61 K CA 1.737 58.026 56.287 0.003 0.000 0.932 61 K CB -0.788 31.705 32.500 -0.011 0.000 0.717 61 K HN 0.407 nan 8.250 nan 0.000 0.441 62 A N 1.700 124.522 122.820 0.003 0.000 1.892 62 A HA -0.291 4.032 4.320 0.006 0.000 0.218 62 A C 2.180 179.810 177.584 0.077 0.000 1.188 62 A CA 2.237 54.285 52.037 0.019 0.000 0.631 62 A CB -0.992 17.996 19.000 -0.020 0.000 0.822 62 A HN 0.493 nan 8.150 nan 0.000 0.447 63 H N -0.567 118.517 119.070 0.023 0.000 2.321 63 H HA -0.019 4.540 4.556 0.004 0.000 0.300 63 H C 2.221 177.632 175.328 0.139 0.000 1.087 63 H CA 1.919 58.047 56.048 0.133 0.000 1.319 63 H CB -0.701 29.248 29.762 0.311 0.000 1.379 63 H HN 0.351 nan 8.280 nan 0.000 0.501 64 G N 0.764 109.581 108.800 0.027 0.000 2.462 64 G HA2 -0.285 3.679 3.960 0.006 0.000 0.220 64 G HA3 -0.285 3.679 3.960 0.006 0.000 0.220 64 G C 1.732 176.623 174.900 -0.015 0.000 1.121 64 G CA 0.773 45.859 45.100 -0.022 0.000 0.758 64 G HN 0.360 nan 8.290 nan 0.000 0.559 65 K N 0.833 121.232 120.400 -0.001 0.000 2.097 65 K HA -0.035 4.289 4.320 0.006 0.000 0.205 65 K C 2.338 178.959 176.600 0.034 0.000 1.050 65 K CA 1.264 57.564 56.287 0.022 0.000 0.938 65 K CB -0.235 32.279 32.500 0.024 0.000 0.718 65 K HN 0.215 nan 8.250 nan 0.000 0.442 66 K N 0.267 120.665 120.400 -0.005 0.000 2.057 66 K HA -0.068 4.255 4.320 0.006 0.000 0.207 66 K C 2.073 178.680 176.600 0.012 0.000 1.049 66 K CA 1.133 57.424 56.287 0.006 0.000 0.931 66 K CB -0.049 32.446 32.500 -0.009 0.000 0.714 66 K HN -0.076 nan 8.250 nan 0.000 0.440 67 V N 1.395 121.265 119.914 -0.072 0.000 2.287 67 V HA -0.268 3.856 4.120 0.006 0.000 0.248 67 V C 2.164 178.396 176.094 0.229 0.000 1.053 67 V CA 1.611 63.937 62.300 0.043 0.000 1.027 67 V CB -0.351 31.477 31.823 0.008 0.000 0.646 67 V HN 0.370 nan 8.190 nan 0.000 0.447 68 L N 0.080 121.458 121.223 0.258 0.000 2.156 68 L HA -0.060 4.283 4.340 0.006 0.000 0.208 68 L C 2.495 179.622 176.870 0.429 0.000 1.095 68 L CA 1.777 56.866 54.840 0.414 0.000 0.770 68 L CB -1.153 41.078 42.059 0.286 0.000 0.914 68 L HN 0.507 nan 8.230 nan 0.000 0.439 69 G N -0.631 108.330 108.800 0.268 0.000 2.418 69 G HA2 -0.245 3.719 3.960 0.006 0.000 0.217 69 G HA3 -0.245 3.719 3.960 0.006 0.000 0.217 69 G C 1.727 176.761 174.900 0.223 0.000 1.158 69 G CA 0.761 45.999 45.100 0.230 0.000 0.771 69 G HN 0.484 nan 8.290 nan 0.000 0.545 70 A N 0.230 123.168 122.820 0.197 0.000 1.902 70 A HA 0.110 4.434 4.320 0.006 0.000 0.217 70 A C 2.155 179.875 177.584 0.227 0.000 1.181 70 A CA 1.283 53.420 52.037 0.166 0.000 0.623 70 A CB -0.532 18.575 19.000 0.178 0.000 0.818 70 A HN 0.263 nan 8.150 nan 0.000 0.443 71 F N 0.533 120.617 119.950 0.224 0.000 2.069 71 F HA -0.156 4.371 4.527 0.000 0.000 0.298 71 F C 2.916 178.734 175.800 0.029 0.000 1.113 71 F CA 1.657 59.743 58.000 0.144 0.000 1.214 71 F CB -0.669 38.391 39.000 0.099 0.000 0.978 71 F HN 0.192 nan 8.300 nan 0.000 0.474 72 S N -0.356 115.577 115.700 0.388 0.000 2.374 72 S HA -0.233 4.241 4.470 0.006 0.000 0.227 72 S C 1.810 176.503 174.600 0.155 0.000 1.037 72 S CA 1.630 60.010 58.200 0.300 0.000 1.024 72 S CB -0.410 63.102 63.200 0.520 0.000 0.861 72 S HN 0.372 nan 8.310 nan 0.000 0.456 73 D N 0.316 120.813 120.400 0.163 0.000 2.144 73 D HA -0.024 4.620 4.640 0.006 0.000 0.200 73 D C 2.092 178.469 176.300 0.128 0.000 0.978 73 D CA 1.118 55.195 54.000 0.128 0.000 0.833 73 D CB -0.625 40.182 40.800 0.011 0.000 0.961 73 D HN 0.496 nan 8.370 nan 0.000 0.470 74 G N 0.783 109.633 108.800 0.082 0.000 2.422 74 G HA2 -0.179 3.785 3.960 0.006 0.000 0.218 74 G HA3 -0.179 3.785 3.960 0.006 0.000 0.218 74 G C 1.814 176.770 174.900 0.094 0.000 1.140 74 G CA 0.047 45.240 45.100 0.154 0.000 0.775 74 G HN 0.234 nan 8.290 nan 0.000 0.545 75 L N 0.430 121.658 121.223 0.007 0.000 2.131 75 L HA -0.019 4.325 4.340 0.006 0.000 0.210 75 L C 3.161 179.951 176.870 -0.133 0.000 1.092 75 L CA 1.004 55.769 54.840 -0.126 0.000 0.759 75 L CB -0.113 41.750 42.059 -0.328 0.000 0.903 75 L HN 0.325 nan 8.230 nan 0.000 0.435 76 A N -1.710 121.018 122.820 -0.153 0.000 2.169 76 A HA -0.067 4.256 4.320 0.006 0.000 0.212 76 A C 0.447 177.652 177.584 -0.631 0.000 1.153 76 A CA 0.562 52.369 52.037 -0.382 0.000 0.756 76 A CB -0.496 18.222 19.000 -0.470 0.000 0.813 76 A HN 0.564 nan 8.150 nan 0.000 0.471 77 H N -1.091 117.937 119.070 -0.070 0.000 2.674 77 H HA 0.369 4.928 4.556 0.005 0.000 0.235 77 H C 0.792 176.084 175.328 -0.059 0.000 1.330 77 H CA -0.456 55.547 56.048 -0.076 0.000 1.052 77 H CB 0.074 29.766 29.762 -0.117 0.000 1.954 77 H HN 0.184 nan 8.280 nan 0.000 0.566 78 L N 0.479 121.701 121.223 -0.001 0.000 2.187 78 L HA -0.170 4.173 4.340 0.006 0.000 0.213 78 L C 1.037 177.909 176.870 0.004 0.000 1.100 78 L CA 1.438 56.275 54.840 -0.006 0.000 0.765 78 L CB 0.024 42.052 42.059 -0.051 0.000 0.904 78 L HN 0.584 nan 8.230 nan 0.000 0.437 79 D N -1.609 118.795 120.400 0.006 0.000 2.350 79 D HA -0.084 4.559 4.640 0.006 0.000 0.213 79 D C 0.820 177.123 176.300 0.005 0.000 1.031 79 D CA 0.299 54.302 54.000 0.004 0.000 0.861 79 D CB -0.000 40.800 40.800 -0.001 0.000 0.926 79 D HN 0.369 nan 8.370 nan 0.000 0.520 80 N N 0.922 119.631 118.700 0.015 0.000 2.646 80 N HA 0.137 4.881 4.740 0.006 0.000 0.303 80 N C 0.777 176.275 175.510 -0.020 0.000 1.921 80 N CA -0.082 52.963 53.050 -0.009 0.000 0.872 80 N CB 0.717 39.195 38.487 -0.015 0.000 1.327 80 N HN -0.043 nan 8.380 nan 0.000 0.492 81 L N 0.420 121.654 121.223 0.019 0.000 2.131 81 L HA -0.074 4.270 4.340 0.006 0.000 0.206 81 L C 2.775 179.703 176.870 0.096 0.000 1.087 81 L CA 0.792 55.697 54.840 0.109 0.000 0.767 81 L CB -0.312 41.841 42.059 0.157 0.000 0.917 81 L HN 0.281 nan 8.230 nan 0.000 0.441 82 K N 1.157 121.542 120.400 -0.024 0.000 2.057 82 K HA -0.140 4.184 4.320 0.006 0.000 0.207 82 K C 1.832 178.383 176.600 -0.083 0.000 1.049 82 K CA 1.972 58.190 56.287 -0.115 0.000 0.931 82 K CB -0.671 31.651 32.500 -0.297 0.000 0.714 82 K HN 0.245 nan 8.250 nan 0.000 0.440 83 G N 0.582 109.328 108.800 -0.090 0.000 2.404 83 G HA2 -0.189 3.774 3.960 0.006 0.000 0.215 83 G HA3 -0.189 3.774 3.960 0.006 0.000 0.215 83 G C 1.490 176.295 174.900 -0.159 0.000 1.174 83 G CA 1.282 46.321 45.100 -0.101 0.000 0.780 83 G HN 0.422 nan 8.290 nan 0.000 0.537 84 T N 0.938 115.352 114.554 -0.234 0.000 2.759 84 T HA -0.101 4.253 4.350 0.006 0.000 0.269 84 T C 1.581 175.949 174.700 -0.553 0.000 1.042 84 T CA 1.041 62.862 62.100 -0.465 0.000 1.140 84 T CB -0.277 68.223 68.868 -0.613 0.000 0.864 84 T HN 0.252 nan 8.240 nan 0.000 0.455 85 F N 0.483 120.340 119.950 -0.156 0.000 2.664 85 F HA 0.545 5.080 4.527 0.013 0.000 0.303 85 F C 1.961 177.683 175.800 -0.130 0.000 1.092 85 F CA -0.650 57.251 58.000 -0.166 0.000 1.305 85 F CB -0.656 38.208 39.000 -0.227 0.000 1.054 85 F HN 0.058 nan 8.300 nan 0.000 0.565 86 A N 0.221 123.049 122.820 0.013 0.000 1.893 86 A HA -0.335 3.989 4.320 0.006 0.000 0.222 86 A C 2.392 179.983 177.584 0.011 0.000 1.309 86 A CA 2.982 55.021 52.037 0.003 0.000 0.681 86 A CB -1.352 17.625 19.000 -0.038 0.000 0.842 86 A HN 0.307 nan 8.150 nan 0.000 0.468 87 T N -0.343 114.208 114.554 -0.005 0.000 2.777 87 T HA -0.011 4.342 4.350 0.006 0.000 0.266 87 T C 1.823 176.545 174.700 0.037 0.000 1.040 87 T CA 1.360 63.461 62.100 0.002 0.000 1.141 87 T CB -0.322 68.534 68.868 -0.019 0.000 0.868 87 T HN 0.345 nan 8.240 nan 0.000 0.444 88 L N 0.526 121.794 121.223 0.075 0.000 2.141 88 L HA -0.066 4.278 4.340 0.006 0.000 0.209 88 L C 2.820 179.773 176.870 0.138 0.000 1.094 88 L CA 0.920 55.853 54.840 0.154 0.000 0.763 88 L CB -0.476 41.694 42.059 0.185 0.000 0.908 88 L HN 0.291 nan 8.230 nan 0.000 0.437 89 S N -0.253 115.457 115.700 0.018 0.000 2.368 89 S HA -0.199 4.275 4.470 0.006 0.000 0.225 89 S C 1.804 176.367 174.600 -0.062 0.000 1.030 89 S CA 1.352 59.509 58.200 -0.072 0.000 0.999 89 S CB -0.059 63.097 63.200 -0.073 0.000 0.844 89 S HN 0.422 nan 8.310 nan 0.000 0.459 90 E N 0.437 120.613 120.200 -0.040 0.000 2.077 90 E HA -0.161 4.193 4.350 0.006 0.000 0.193 90 E C 2.105 178.664 176.600 -0.069 0.000 0.989 90 E CA 1.269 57.628 56.400 -0.068 0.000 0.800 90 E CB -0.367 29.308 29.700 -0.041 0.000 0.746 90 E HN 0.425 nan 8.360 nan 0.000 0.452 91 L N 1.117 122.328 121.223 -0.021 0.000 1.970 91 L HA -0.218 4.125 4.340 0.006 0.000 0.212 91 L C 2.052 178.860 176.870 -0.104 0.000 1.071 91 L CA 2.127 56.931 54.840 -0.059 0.000 0.751 91 L CB -0.830 41.208 42.059 -0.035 0.000 0.889 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -1.586 117.451 119.070 -0.055 0.000 2.387 92 H HA -0.119 4.441 4.556 0.006 0.000 0.299 92 H C 2.269 177.549 175.328 -0.079 0.000 1.090 92 H CA 2.046 58.094 56.048 0.001 0.000 1.332 92 H CB -0.546 29.299 29.762 0.138 0.000 1.386 92 H HN 0.441 nan 8.280 nan 0.000 0.516 93 C N -0.131 119.079 119.300 -0.149 0.000 2.538 93 C HA -0.010 4.454 4.460 0.006 0.000 0.281 93 C C 2.123 176.913 174.990 -0.333 0.000 1.320 93 C CA 0.429 59.151 59.018 -0.492 0.000 1.714 93 C CB -0.052 27.112 27.740 -0.960 0.000 2.095 93 C HN 0.582 nan 8.230 nan 0.000 0.497 94 D N 0.733 120.966 120.400 -0.278 0.000 2.162 94 D HA -0.029 4.614 4.640 0.006 0.000 0.205 94 D C 2.115 178.184 176.300 -0.383 0.000 0.964 94 D CA 1.121 54.964 54.000 -0.263 0.000 0.847 94 D CB -0.155 40.559 40.800 -0.144 0.000 0.988 94 D HN 0.468 nan 8.370 nan 0.000 0.480 95 K N -0.354 119.872 120.400 -0.290 0.000 2.190 95 K HA 0.244 4.567 4.320 0.006 0.000 0.202 95 K C 2.118 178.587 176.600 -0.219 0.000 1.045 95 K CA 0.110 56.258 56.287 -0.232 0.000 0.976 95 K CB 0.323 32.746 32.500 -0.129 0.000 0.849 95 K HN -0.027 nan 8.250 nan 0.000 0.468 96 L N -0.082 121.042 121.223 -0.165 0.000 2.270 96 L HA 0.026 4.369 4.340 0.006 0.000 0.210 96 L C -0.045 176.924 176.870 0.166 0.000 1.104 96 L CA 0.363 55.191 54.840 -0.021 0.000 0.804 96 L CB -0.409 41.596 42.059 -0.090 0.000 0.937 96 L HN 0.396 nan 8.230 nan 0.000 0.450 97 H N -0.554 118.615 119.070 0.165 0.000 2.819 97 H HA -0.097 4.461 4.556 0.004 0.000 0.315 97 H C -0.306 175.218 175.328 0.326 0.000 1.242 97 H CA 0.071 56.279 56.048 0.267 0.000 1.157 97 H CB -1.923 27.960 29.762 0.202 0.000 1.451 97 H HN 0.035 nan 8.280 nan 0.000 0.430 98 V N 1.991 122.087 119.914 0.303 0.000 2.479 98 V HA -0.016 4.107 4.120 0.006 0.000 0.281 98 V C 0.765 176.877 176.094 0.030 0.000 1.031 98 V CA -0.184 62.089 62.300 -0.046 0.000 1.038 98 V CB 0.849 32.493 31.823 -0.299 0.000 0.981 98 V HN 0.271 nan 8.190 nan 0.000 0.478 99 D N 8.331 128.723 120.400 -0.014 0.000 2.488 99 D HA 0.076 4.719 4.640 0.006 0.000 0.238 99 D C -1.333 174.821 176.300 -0.244 0.000 1.138 99 D CA -1.395 52.549 54.000 -0.094 0.000 0.873 99 D CB 0.258 41.035 40.800 -0.038 0.000 1.183 99 D HN 0.283 nan 8.370 nan 0.000 0.458 100 P HA -0.203 nan 4.420 nan 0.000 0.216 100 P C 1.238 178.514 177.300 -0.040 0.000 1.150 100 P CA 1.105 64.226 63.100 0.036 0.000 0.837 100 P CB 0.316 32.115 31.700 0.166 0.000 0.786 101 E N 0.286 120.450 120.200 -0.061 0.000 2.160 101 E HA -0.197 4.157 4.350 0.006 0.000 0.195 101 E C 1.793 178.361 176.600 -0.053 0.000 0.991 101 E CA 1.324 57.706 56.400 -0.031 0.000 0.810 101 E CB -0.930 28.753 29.700 -0.030 0.000 0.742 101 E HN 0.107 nan 8.360 nan 0.000 0.466 102 N N -0.471 118.136 118.700 -0.155 0.000 2.244 102 N HA -0.121 4.623 4.740 0.006 0.000 0.183 102 N C 1.356 176.769 175.510 -0.162 0.000 1.016 102 N CA 0.944 53.888 53.050 -0.177 0.000 0.866 102 N CB -0.326 38.014 38.487 -0.244 0.000 0.980 102 N HN 0.231 nan 8.380 nan 0.000 0.430 103 F N 1.620 121.574 119.950 0.007 0.000 2.171 103 F HA -0.016 4.513 4.527 0.005 0.000 0.300 103 F C 2.326 178.134 175.800 0.014 0.000 1.090 103 F CA 0.770 58.762 58.000 -0.014 0.000 1.293 103 F CB -0.503 38.464 39.000 -0.054 0.000 1.013 103 F HN -0.019 nan 8.300 nan 0.000 0.486 104 R N 0.119 120.718 120.500 0.166 0.000 2.075 104 R HA -0.072 4.272 4.340 0.006 0.000 0.232 104 R C 2.200 178.528 176.300 0.047 0.000 1.126 104 R CA 1.165 57.328 56.100 0.105 0.000 0.963 104 R CB -0.686 29.659 30.300 0.074 0.000 0.858 104 R HN 0.302 nan 8.270 nan 0.000 0.435 105 L N 0.461 121.664 121.223 -0.034 0.000 2.093 105 L HA -0.152 4.192 4.340 0.006 0.000 0.208 105 L C 2.384 179.244 176.870 -0.018 0.000 1.085 105 L CA 0.633 55.379 54.840 -0.157 0.000 0.755 105 L CB -0.412 41.387 42.059 -0.433 0.000 0.904 105 L HN 0.178 nan 8.230 nan 0.000 0.435 106 L N 0.357 121.613 121.223 0.055 0.000 2.046 106 L HA -0.063 4.281 4.340 0.006 0.000 0.208 106 L C 2.357 179.310 176.870 0.139 0.000 1.077 106 L CA 2.044 56.958 54.840 0.124 0.000 0.747 106 L CB -1.025 41.143 42.059 0.182 0.000 0.896 106 L HN 0.123 nan 8.230 nan 0.000 0.432 107 G N -0.643 108.255 108.800 0.164 0.000 2.440 107 G HA2 -0.329 3.634 3.960 0.006 0.000 0.218 107 G HA3 -0.329 3.634 3.960 0.006 0.000 0.218 107 G C 1.422 176.386 174.900 0.107 0.000 1.154 107 G CA 0.919 46.114 45.100 0.158 0.000 0.767 107 G HN 0.465 nan 8.290 nan 0.000 0.552 108 N N 0.479 119.239 118.700 0.101 0.000 2.043 108 N HA -0.114 4.629 4.740 0.006 0.000 0.193 108 N C 2.339 177.907 175.510 0.097 0.000 1.037 108 N CA 1.351 54.464 53.050 0.104 0.000 0.851 108 N CB -0.849 37.703 38.487 0.109 0.000 1.027 108 N HN 0.188 nan 8.380 nan 0.000 0.422 109 V N 1.377 121.353 119.914 0.104 0.000 2.407 109 V HA -0.166 3.957 4.120 0.006 0.000 0.248 109 V C 2.344 178.430 176.094 -0.014 0.000 1.055 109 V CA 1.032 63.373 62.300 0.068 0.000 1.049 109 V CB -0.545 31.339 31.823 0.101 0.000 0.662 109 V HN 0.199 nan 8.190 nan 0.000 0.455 110 L N -0.186 121.029 121.223 -0.013 0.000 2.046 110 L HA -0.090 4.254 4.340 0.006 0.000 0.208 110 L C 2.338 179.147 176.870 -0.103 0.000 1.077 110 L CA 1.750 56.538 54.840 -0.087 0.000 0.747 110 L CB -0.430 41.554 42.059 -0.125 0.000 0.896 110 L HN 0.107 nan 8.230 nan 0.000 0.432 111 V N -1.277 118.626 119.914 -0.019 0.000 2.407 111 V HA -0.338 3.786 4.120 0.006 0.000 0.248 111 V C 2.714 178.755 176.094 -0.090 0.000 1.055 111 V CA 1.755 64.073 62.300 0.030 0.000 1.049 111 V CB -0.531 31.401 31.823 0.182 0.000 0.662 111 V HN 0.764 nan 8.190 nan 0.000 0.455 112 C N -0.628 118.634 119.300 -0.063 0.000 2.440 112 C HA -0.074 4.389 4.460 0.006 0.000 0.278 112 C C 2.693 177.573 174.990 -0.184 0.000 1.295 112 C CA 1.090 60.059 59.018 -0.082 0.000 1.738 112 C CB -0.733 26.990 27.740 -0.029 0.000 1.987 112 C HN 0.422 nan 8.230 nan 0.000 0.492 113 V N 1.138 120.901 119.914 -0.252 0.000 2.358 113 V HA -0.173 3.951 4.120 0.006 0.000 0.246 113 V C 2.358 178.175 176.094 -0.461 0.000 1.047 113 V CA 2.028 64.098 62.300 -0.384 0.000 1.035 113 V CB -0.591 30.990 31.823 -0.403 0.000 0.658 113 V HN 0.568 nan 8.190 nan 0.000 0.452 114 L N 0.019 120.937 121.223 -0.508 0.000 2.141 114 L HA -0.103 4.240 4.340 0.006 0.000 0.209 114 L C 2.704 179.062 176.870 -0.853 0.000 1.094 114 L CA 1.310 55.780 54.840 -0.616 0.000 0.763 114 L CB -0.836 40.916 42.059 -0.512 0.000 0.908 114 L HN 0.347 nan 8.230 nan 0.000 0.437 115 A N 0.047 122.236 122.820 -1.053 0.000 1.845 115 A HA -0.305 4.018 4.320 0.006 0.000 0.215 115 A C 2.159 179.584 177.584 -0.265 0.000 1.195 115 A CA 1.915 53.425 52.037 -0.878 0.000 0.616 115 A CB -1.056 17.717 19.000 -0.378 0.000 0.832 115 A HN 0.567 nan 8.150 nan 0.000 0.443 116 H N -1.563 117.345 119.070 -0.272 0.000 2.394 116 H HA -0.234 4.326 4.556 0.006 0.000 0.297 116 H C 1.981 177.225 175.328 -0.140 0.000 1.113 116 H CA 2.360 58.324 56.048 -0.140 0.000 1.277 116 H CB -0.216 29.492 29.762 -0.091 0.000 1.370 116 H HN 0.721 nan 8.280 nan 0.000 0.506 117 H N -1.896 117.005 119.070 -0.282 0.000 2.431 117 H HA -0.025 4.535 4.556 0.007 0.000 0.295 117 H C 1.015 175.971 175.328 -0.619 0.000 1.038 117 H CA 0.903 56.623 56.048 -0.547 0.000 1.360 117 H CB 0.342 29.495 29.762 -1.016 0.000 1.433 117 H HN 0.388 nan 8.280 nan 0.000 0.536 118 F N 0.189 120.138 119.950 -0.001 0.000 2.746 118 F HA 0.191 4.721 4.527 0.005 0.000 0.297 118 F C 1.999 177.825 175.800 0.043 0.000 1.113 118 F CA 0.498 58.510 58.000 0.019 0.000 1.367 118 F CB -0.244 38.788 39.000 0.053 0.000 1.111 118 F HN 0.202 nan 8.300 nan 0.000 0.590 119 G N 1.388 110.264 108.800 0.127 0.000 2.699 119 G HA2 -0.443 3.521 3.960 0.006 0.000 0.347 119 G HA3 -0.443 3.521 3.960 0.006 0.000 0.347 119 G C 1.695 176.714 174.900 0.198 0.000 1.225 119 G CA 0.974 46.136 45.100 0.105 0.000 0.973 119 G HN 0.156 nan 8.290 nan 0.000 0.551 120 K N 1.499 121.987 120.400 0.146 0.000 2.113 120 K HA -0.103 4.221 4.320 0.006 0.000 0.208 120 K C 2.386 179.074 176.600 0.147 0.000 1.047 120 K CA 2.022 58.386 56.287 0.128 0.000 0.928 120 K CB -0.423 32.125 32.500 0.081 0.000 0.716 120 K HN 0.816 nan 8.250 nan 0.000 0.446 121 E N -0.613 119.696 120.200 0.182 0.000 2.511 121 E HA -0.068 4.286 4.350 0.006 0.000 0.196 121 E C 0.062 176.786 176.600 0.208 0.000 1.066 121 E CA -0.189 56.296 56.400 0.142 0.000 0.871 121 E CB -0.123 29.625 29.700 0.080 0.000 0.863 121 E HN 0.047 nan 8.360 nan 0.000 0.520 122 F N 3.347 123.361 119.950 0.105 0.000 2.573 122 F HA 0.080 4.609 4.527 0.002 0.000 0.349 122 F C 0.546 176.394 175.800 0.079 0.000 1.213 122 F CA -0.738 57.327 58.000 0.108 0.000 1.300 122 F CB -0.372 38.713 39.000 0.143 0.000 1.661 122 F HN -0.197 nan 8.300 nan 0.000 0.616 123 T N 1.568 116.061 114.554 -0.103 0.000 2.788 123 T HA 0.273 4.626 4.350 0.006 0.000 0.287 123 T C -1.660 172.908 174.700 -0.219 0.000 1.007 123 T CA -1.557 60.479 62.100 -0.108 0.000 1.005 123 T CB 1.209 70.048 68.868 -0.048 0.000 1.012 123 T HN 0.143 nan 8.240 nan 0.000 0.530 124 P HA -0.028 nan 4.420 nan 0.000 0.215 124 P C -1.372 175.855 177.300 -0.122 0.000 1.157 124 P CA 1.383 64.414 63.100 -0.116 0.000 0.874 124 P CB -1.216 30.453 31.700 -0.051 0.000 0.790 125 P HA -0.069 nan 4.420 nan 0.000 0.219 125 P C 1.670 178.919 177.300 -0.084 0.000 1.150 125 P CA 0.978 64.036 63.100 -0.069 0.000 0.814 125 P CB -0.471 31.201 31.700 -0.046 0.000 0.787 126 V N 0.417 120.258 119.914 -0.123 0.000 2.307 126 V HA -0.252 3.872 4.120 0.006 0.000 0.245 126 V C 2.926 178.950 176.094 -0.116 0.000 1.045 126 V CA 1.996 64.247 62.300 -0.082 0.000 1.024 126 V CB -1.281 30.490 31.823 -0.087 0.000 0.651 126 V HN 0.157 nan 8.190 nan 0.000 0.449 127 Q N -0.056 119.480 119.800 -0.441 0.000 2.061 127 Q HA -0.254 4.089 4.340 0.006 0.000 0.204 127 Q C 2.240 178.210 176.000 -0.049 0.000 0.984 127 Q CA 2.258 57.830 55.803 -0.385 0.000 0.846 127 Q CB -0.325 28.147 28.738 -0.444 0.000 0.902 127 Q HN 0.630 nan 8.270 nan 0.000 0.421 128 A N 0.662 123.445 122.820 -0.061 0.000 1.908 128 A HA -0.158 4.166 4.320 0.006 0.000 0.218 128 A C 2.270 179.852 177.584 -0.003 0.000 1.181 128 A CA 1.824 53.853 52.037 -0.014 0.000 0.627 128 A CB -1.028 17.958 19.000 -0.023 0.000 0.818 128 A HN 0.588 nan 8.150 nan 0.000 0.445 129 A N -1.445 121.362 122.820 -0.023 0.000 1.858 129 A HA -0.084 4.239 4.320 0.006 0.000 0.216 129 A C 2.105 179.634 177.584 -0.092 0.000 1.190 129 A CA 1.572 53.562 52.037 -0.078 0.000 0.617 129 A CB -0.895 18.037 19.000 -0.113 0.000 0.827 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 Y N -0.374 119.931 120.300 0.009 0.000 2.165 130 Y HA -0.263 4.289 4.550 0.003 0.000 0.286 130 Y C 2.774 178.707 175.900 0.055 0.000 1.155 130 Y CA 2.029 60.164 58.100 0.058 0.000 1.164 130 Y CB -0.339 38.224 38.460 0.172 0.000 0.978 130 Y HN 0.462 nan 8.280 nan 0.000 0.513 131 Q N 0.766 120.682 119.800 0.194 0.000 2.096 131 Q HA -0.192 4.151 4.340 0.006 0.000 0.204 131 Q C 1.925 177.973 176.000 0.081 0.000 0.982 131 Q CA 1.746 57.629 55.803 0.132 0.000 0.850 131 Q CB -0.078 28.723 28.738 0.105 0.000 0.901 131 Q HN 0.062 nan 8.270 nan 0.000 0.422 132 K N -0.554 119.867 120.400 0.035 0.000 2.057 132 K HA -0.039 4.285 4.320 0.006 0.000 0.206 132 K C 2.101 178.705 176.600 0.007 0.000 1.050 132 K CA 1.168 57.461 56.287 0.011 0.000 0.935 132 K CB -0.634 31.853 32.500 -0.021 0.000 0.715 132 K HN 0.178 nan 8.250 nan 0.000 0.439 133 V N 0.922 120.824 119.914 -0.019 0.000 2.261 133 V HA -0.199 3.925 4.120 0.006 0.000 0.246 133 V C 2.505 178.653 176.094 0.090 0.000 1.047 133 V CA 1.403 63.696 62.300 -0.012 0.000 1.015 133 V CB -0.499 31.247 31.823 -0.128 0.000 0.642 133 V HN -0.027 nan 8.190 nan 0.000 0.446 134 V N 0.113 120.113 119.914 0.143 0.000 2.332 134 V HA -0.305 3.818 4.120 0.006 0.000 0.248 134 V C 2.662 178.840 176.094 0.141 0.000 1.055 134 V CA 2.260 64.691 62.300 0.218 0.000 1.038 134 V CB -0.864 31.070 31.823 0.184 0.000 0.651 134 V HN 0.579 nan 8.190 nan 0.000 0.450 135 A N -0.194 122.681 122.820 0.093 0.000 1.898 135 A HA -0.038 4.285 4.320 0.006 0.000 0.216 135 A C 2.392 179.995 177.584 0.032 0.000 1.181 135 A CA 1.763 53.840 52.037 0.066 0.000 0.620 135 A CB -1.127 17.909 19.000 0.059 0.000 0.819 135 A HN 0.539 nan 8.150 nan 0.000 0.442 136 G N -0.474 108.338 108.800 0.019 0.000 2.421 136 G HA2 -0.119 3.844 3.960 0.006 0.000 0.216 136 G HA3 -0.119 3.844 3.960 0.006 0.000 0.216 136 G C 1.514 176.367 174.900 -0.078 0.000 1.171 136 G CA 1.263 46.358 45.100 -0.009 0.000 0.775 136 G HN 0.302 nan 8.290 nan 0.000 0.543 137 V N 1.558 121.398 119.914 -0.124 0.000 2.343 137 V HA -0.126 3.997 4.120 0.006 0.000 0.247 137 V C 3.336 179.142 176.094 -0.480 0.000 1.051 137 V CA 2.021 64.067 62.300 -0.424 0.000 1.036 137 V CB -0.841 30.683 31.823 -0.499 0.000 0.654 137 V HN 0.475 nan 8.190 nan 0.000 0.451 138 A N -0.035 122.649 122.820 -0.227 0.000 1.933 138 A HA -0.281 4.043 4.320 0.006 0.000 0.218 138 A C 2.207 179.724 177.584 -0.112 0.000 1.175 138 A CA 2.097 54.042 52.037 -0.155 0.000 0.628 138 A CB -0.807 18.245 19.000 0.086 0.000 0.814 138 A HN 0.620 nan 8.150 nan 0.000 0.444 139 N N 0.175 118.860 118.700 -0.026 0.000 2.120 139 N HA -0.135 4.609 4.740 0.006 0.000 0.188 139 N C 1.951 177.502 175.510 0.068 0.000 1.024 139 N CA 1.388 54.502 53.050 0.106 0.000 0.852 139 N CB -0.183 38.358 38.487 0.091 0.000 1.003 139 N HN 0.389 nan 8.380 nan 0.000 0.424 140 A N 1.528 124.284 122.820 -0.106 0.000 1.898 140 A HA -0.040 4.284 4.320 0.006 0.000 0.216 140 A C 2.377 179.814 177.584 -0.244 0.000 1.181 140 A CA 0.718 52.670 52.037 -0.140 0.000 0.620 140 A CB -0.687 18.214 19.000 -0.166 0.000 0.819 140 A HN 0.309 nan 8.150 nan 0.000 0.442 141 L N -0.997 119.895 121.223 -0.551 0.000 2.141 141 L HA -0.146 4.197 4.340 0.006 0.000 0.209 141 L C 2.670 179.228 176.870 -0.521 0.000 1.094 141 L CA 1.009 55.395 54.840 -0.757 0.000 0.763 141 L CB -0.276 40.882 42.059 -1.501 0.000 0.908 141 L HN 0.444 nan 8.230 nan 0.000 0.437 142 A N -1.982 120.670 122.820 -0.279 0.000 2.275 142 A HA -0.114 4.210 4.320 0.006 0.000 0.212 142 A C 1.745 179.041 177.584 -0.480 0.000 1.201 142 A CA 0.183 52.185 52.037 -0.058 0.000 0.843 142 A CB -0.650 18.514 19.000 0.273 0.000 0.873 142 A HN 0.429 nan 8.150 nan 0.000 0.492 143 H N 1.006 119.805 119.070 -0.452 0.000 2.390 143 H HA -0.107 4.451 4.556 0.004 0.000 0.298 143 H C 1.646 176.792 175.328 -0.304 0.000 1.106 143 H CA 2.070 57.904 56.048 -0.357 0.000 1.297 143 H CB 0.189 29.897 29.762 -0.090 0.000 1.375 143 H HN 0.208 nan 8.280 nan 0.000 0.509 144 K N -0.186 119.964 120.400 -0.417 0.000 2.362 144 K HA -0.122 4.201 4.320 0.006 0.000 0.200 144 K C 1.280 177.705 176.600 -0.291 0.000 1.046 144 K CA 0.777 56.843 56.287 -0.368 0.000 0.952 144 K CB -0.174 32.136 32.500 -0.317 0.000 0.753 144 K HN 0.484 nan 8.250 nan 0.000 0.466 145 Y N -0.046 120.083 120.300 -0.285 0.000 2.517 145 Y HA 0.049 4.607 4.550 0.013 0.000 0.281 145 Y C 1.068 176.921 175.900 -0.077 0.000 1.125 145 Y CA -0.236 57.773 58.100 -0.150 0.000 1.283 145 Y CB -0.307 38.094 38.460 -0.099 0.000 1.042 145 Y HN 0.163 nan 8.280 nan 0.000 0.547 146 H N 0.000 119.096 119.070 0.043 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 146 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496