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 2hhd_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 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 2 H N 2.029 121.075 119.070 -0.039 0.000 2.511 2 H HA 0.780 5.344 4.556 0.013 0.000 0.328 2 H C -1.819 173.481 175.328 -0.046 0.000 1.044 2 H CA -0.654 55.370 56.048 -0.040 0.000 1.212 2 H CB 1.570 31.314 29.762 -0.030 0.000 1.428 2 H HN 0.704 nan 8.280 nan 0.000 0.483 3 L N 4.422 125.217 121.223 -0.714 0.000 2.386 3 L HA 0.204 4.552 4.340 0.013 0.000 0.271 3 L C 0.832 177.369 176.870 -0.555 0.000 0.993 3 L CA -1.027 53.500 54.840 -0.521 0.000 0.819 3 L CB 2.263 44.149 42.059 -0.289 0.000 1.294 3 L HN 0.680 nan 8.230 nan 0.000 0.414 4 T N -1.051 113.301 114.554 -0.338 0.000 2.855 4 T HA 0.132 4.490 4.350 0.013 0.000 0.314 4 T C -1.787 172.829 174.700 -0.140 0.000 1.077 4 T CA -1.048 60.946 62.100 -0.177 0.000 1.095 4 T CB 0.932 69.755 68.868 -0.075 0.000 0.987 4 T HN 0.358 nan 8.240 nan 0.000 0.546 5 P HA -0.214 nan 4.420 nan 0.000 0.216 5 P C 1.733 178.989 177.300 -0.073 0.000 1.157 5 P CA 1.503 64.561 63.100 -0.069 0.000 0.880 5 P CB -0.011 31.665 31.700 -0.040 0.000 0.791 6 E N 0.505 120.667 120.200 -0.064 0.000 2.085 6 E HA -0.220 4.138 4.350 0.013 0.000 0.194 6 E C 1.774 178.326 176.600 -0.079 0.000 0.994 6 E CA 1.474 57.838 56.400 -0.059 0.000 0.801 6 E CB -1.246 28.427 29.700 -0.045 0.000 0.743 6 E HN 0.430 nan 8.360 nan 0.000 0.453 7 E N 0.804 120.942 120.200 -0.103 0.000 2.107 7 E HA -0.147 4.211 4.350 0.013 0.000 0.191 7 E C 2.042 178.545 176.600 -0.163 0.000 0.982 7 E CA 1.208 57.528 56.400 -0.133 0.000 0.809 7 E CB -0.075 29.535 29.700 -0.151 0.000 0.756 7 E HN 0.065 nan 8.360 nan 0.000 0.459 8 K N 1.534 121.841 120.400 -0.155 0.000 2.057 8 K HA -0.123 4.205 4.320 0.013 0.000 0.207 8 K C 2.104 178.629 176.600 -0.125 0.000 1.049 8 K CA 1.948 58.142 56.287 -0.156 0.000 0.931 8 K CB -0.388 32.028 32.500 -0.140 0.000 0.714 8 K HN 0.089 nan 8.250 nan 0.000 0.440 9 S N -0.485 115.159 115.700 -0.093 0.000 2.428 9 S HA 0.060 4.537 4.470 0.013 0.000 0.230 9 S C 2.159 176.729 174.600 -0.051 0.000 1.014 9 S CA 0.623 58.787 58.200 -0.060 0.000 0.957 9 S CB -0.363 62.810 63.200 -0.045 0.000 0.784 9 S HN 0.357 nan 8.310 nan 0.000 0.499 10 A N 1.793 124.569 122.820 -0.072 0.000 1.873 10 A HA 0.097 4.425 4.320 0.013 0.000 0.215 10 A C 2.376 179.945 177.584 -0.025 0.000 1.186 10 A CA 1.602 53.609 52.037 -0.051 0.000 0.616 10 A CB -1.175 17.779 19.000 -0.076 0.000 0.823 10 A HN 0.425 nan 8.150 nan 0.000 0.442 11 V N -0.456 119.363 119.914 -0.158 0.000 2.214 11 V HA -0.264 3.864 4.120 0.013 0.000 0.245 11 V C 2.733 178.829 176.094 0.003 0.000 1.047 11 V CA 2.609 64.709 62.300 -0.334 0.000 0.998 11 V CB -1.433 30.031 31.823 -0.599 0.000 0.633 11 V HN 0.584 nan 8.190 nan 0.000 0.446 12 T N 0.193 114.740 114.554 -0.011 0.000 2.653 12 T HA -0.285 4.073 4.350 0.013 0.000 0.268 12 T C 1.969 176.752 174.700 0.138 0.000 1.035 12 T CA 2.057 64.203 62.100 0.077 0.000 1.154 12 T CB -0.553 68.313 68.868 -0.003 0.000 0.862 12 T HN 0.601 nan 8.240 nan 0.000 0.441 13 A N 1.096 123.964 122.820 0.079 0.000 1.841 13 A HA -0.061 4.267 4.320 0.013 0.000 0.216 13 A C 2.275 179.902 177.584 0.072 0.000 1.199 13 A CA 1.763 53.835 52.037 0.058 0.000 0.621 13 A CB -1.120 17.892 19.000 0.021 0.000 0.835 13 A HN 0.424 nan 8.150 nan 0.000 0.445 14 L N -1.194 120.080 121.223 0.085 0.000 2.043 14 L HA -0.195 4.153 4.340 0.013 0.000 0.212 14 L C 2.349 179.281 176.870 0.104 0.000 1.075 14 L CA 2.090 56.922 54.840 -0.014 0.000 0.752 14 L CB -0.468 41.630 42.059 0.066 0.000 0.891 14 L HN 0.698 nan 8.230 nan 0.000 0.432 15 W N 0.076 121.464 121.300 0.146 0.000 2.425 15 W HA -0.089 4.578 4.660 0.012 0.000 0.277 15 W C 1.890 178.480 176.519 0.120 0.000 1.231 15 W CA 1.214 58.671 57.345 0.187 0.000 1.248 15 W CB -0.295 29.320 29.460 0.259 0.000 1.117 15 W HN 0.395 nan 8.180 nan 0.000 0.568 16 G N 0.391 109.285 108.800 0.158 0.000 2.598 16 G HA2 -0.211 3.757 3.960 0.013 0.000 0.215 16 G HA3 -0.211 3.757 3.960 0.013 0.000 0.215 16 G C 1.528 176.430 174.900 0.003 0.000 1.131 16 G CA 0.391 45.536 45.100 0.075 0.000 0.785 16 G HN 0.224 nan 8.290 nan 0.000 0.539 17 K N -0.218 120.180 120.400 -0.004 0.000 2.262 17 K HA 0.141 4.469 4.320 0.013 0.000 0.200 17 K C 0.561 177.189 176.600 0.047 0.000 1.049 17 K CA -0.161 56.164 56.287 0.063 0.000 0.979 17 K CB 0.352 32.927 32.500 0.124 0.000 0.773 17 K HN 0.114 nan 8.250 nan 0.000 0.474 18 V N 3.417 123.251 119.914 -0.134 0.000 2.585 18 V HA -0.058 4.070 4.120 0.013 0.000 0.296 18 V C 0.094 175.970 176.094 -0.363 0.000 1.035 18 V CA -0.285 61.797 62.300 -0.363 0.000 1.084 18 V CB 0.479 31.741 31.823 -0.935 0.000 0.953 18 V HN 0.262 nan 8.190 nan 0.000 0.483 19 N N 5.142 123.652 118.700 -0.316 0.000 2.558 19 N HA 0.165 4.913 4.740 0.013 0.000 0.233 19 N C 0.648 176.015 175.510 -0.238 0.000 1.038 19 N CA -0.201 52.715 53.050 -0.222 0.000 0.934 19 N CB 1.304 39.695 38.487 -0.160 0.000 1.175 19 N HN 0.318 nan 8.380 nan 0.000 0.512 20 V N 2.988 122.782 119.914 -0.199 0.000 2.278 20 V HA -0.328 3.800 4.120 0.013 0.000 0.251 20 V C 1.379 177.436 176.094 -0.061 0.000 1.062 20 V CA 2.176 64.413 62.300 -0.106 0.000 1.038 20 V CB -0.738 31.109 31.823 0.040 0.000 0.646 20 V HN 0.617 nan 8.190 nan 0.000 0.447 21 D N 0.335 120.705 120.400 -0.050 0.000 2.192 21 D HA -0.271 4.377 4.640 0.013 0.000 0.189 21 D C 2.121 178.388 176.300 -0.055 0.000 1.007 21 D CA 2.164 56.141 54.000 -0.037 0.000 0.859 21 D CB -0.195 40.583 40.800 -0.037 0.000 0.936 21 D HN 0.859 nan 8.370 nan 0.000 0.447 22 E N -0.327 119.819 120.200 -0.090 0.000 2.364 22 E HA 0.047 4.405 4.350 0.013 0.000 0.196 22 E C 1.732 178.258 176.600 -0.124 0.000 0.990 22 E CA 0.143 56.485 56.400 -0.098 0.000 0.886 22 E CB -0.013 29.626 29.700 -0.102 0.000 0.866 22 E HN 0.071 nan 8.360 nan 0.000 0.493 23 V N 1.456 121.266 119.914 -0.173 0.000 2.667 23 V HA -0.073 4.055 4.120 0.013 0.000 0.252 23 V C 2.285 178.320 176.094 -0.097 0.000 1.065 23 V CA 1.823 64.013 62.300 -0.183 0.000 1.083 23 V CB -0.351 31.300 31.823 -0.286 0.000 0.692 23 V HN 0.552 nan 8.190 nan 0.000 0.468 24 G N 0.150 108.914 108.800 -0.059 0.000 2.394 24 G HA2 -0.101 3.867 3.960 0.013 0.000 0.214 24 G HA3 -0.101 3.867 3.960 0.013 0.000 0.214 24 G C 1.626 176.514 174.900 -0.021 0.000 1.176 24 G CA 0.809 45.898 45.100 -0.018 0.000 0.786 24 G HN 0.551 nan 8.290 nan 0.000 0.533 25 G N 0.119 108.902 108.800 -0.028 0.000 2.408 25 G HA2 -0.097 3.871 3.960 0.013 0.000 0.217 25 G HA3 -0.097 3.871 3.960 0.013 0.000 0.217 25 G C 1.614 176.497 174.900 -0.028 0.000 1.150 25 G CA 0.958 46.045 45.100 -0.020 0.000 0.776 25 G HN 0.379 nan 8.290 nan 0.000 0.542 26 E N 0.616 120.790 120.200 -0.042 0.000 2.047 26 E HA -0.060 4.298 4.350 0.013 0.000 0.191 26 E C 3.004 179.580 176.600 -0.041 0.000 0.987 26 E CA 0.937 57.311 56.400 -0.043 0.000 0.799 26 E CB -0.254 29.418 29.700 -0.047 0.000 0.752 26 E HN 0.303 nan 8.360 nan 0.000 0.449 27 A N 1.425 124.220 122.820 -0.043 0.000 1.865 27 A HA -0.207 4.121 4.320 0.013 0.000 0.217 27 A C 2.228 179.802 177.584 -0.017 0.000 1.191 27 A CA 1.528 53.544 52.037 -0.035 0.000 0.623 27 A CB -0.758 18.216 19.000 -0.044 0.000 0.826 27 A HN 0.274 nan 8.150 nan 0.000 0.444 28 L N 0.114 121.331 121.223 -0.009 0.000 2.017 28 L HA -0.014 4.333 4.340 0.013 0.000 0.208 28 L C 2.438 179.289 176.870 -0.033 0.000 1.073 28 L CA 2.495 57.331 54.840 -0.007 0.000 0.745 28 L CB -1.307 40.760 42.059 0.013 0.000 0.894 28 L HN 0.323 nan 8.230 nan 0.000 0.432 29 G N -0.587 108.194 108.800 -0.033 0.000 2.553 29 G HA2 -0.351 3.617 3.960 0.013 0.000 0.218 29 G HA3 -0.351 3.617 3.960 0.013 0.000 0.218 29 G C 1.795 176.664 174.900 -0.051 0.000 1.195 29 G CA 1.101 46.178 45.100 -0.038 0.000 0.779 29 G HN 0.424 nan 8.290 nan 0.000 0.577 30 R N -0.585 119.881 120.500 -0.055 0.000 2.096 30 R HA -0.001 4.347 4.340 0.013 0.000 0.235 30 R C 2.545 178.797 176.300 -0.079 0.000 1.127 30 R CA 1.082 57.134 56.100 -0.079 0.000 0.968 30 R CB -0.482 29.770 30.300 -0.080 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.440 31 L N 0.769 121.977 121.223 -0.026 0.000 1.970 31 L HA -0.201 4.147 4.340 0.013 0.000 0.212 31 L C 1.802 178.654 176.870 -0.031 0.000 1.071 31 L CA 1.748 56.608 54.840 0.034 0.000 0.751 31 L CB -0.489 41.611 42.059 0.068 0.000 0.889 31 L HN 0.075 nan 8.230 nan 0.000 0.432 32 L N -1.079 120.121 121.223 -0.038 0.000 2.187 32 L HA -0.170 4.177 4.340 0.013 0.000 0.213 32 L C 2.324 179.142 176.870 -0.086 0.000 1.100 32 L CA 1.312 56.127 54.840 -0.043 0.000 0.765 32 L CB -1.051 40.990 42.059 -0.029 0.000 0.904 32 L HN 0.191 nan 8.230 nan 0.000 0.437 33 V N -2.410 117.433 119.914 -0.118 0.000 2.575 33 V HA -0.059 4.069 4.120 0.013 0.000 0.242 33 V C 2.240 178.197 176.094 -0.229 0.000 1.045 33 V CA 0.726 62.945 62.300 -0.135 0.000 1.065 33 V CB 0.109 31.861 31.823 -0.117 0.000 0.717 33 V HN 0.148 nan 8.190 nan 0.000 0.467 34 V N -1.250 118.452 119.914 -0.354 0.000 2.453 34 V HA -0.098 4.030 4.120 0.013 0.000 0.247 34 V C 0.781 176.326 176.094 -0.915 0.000 1.048 34 V CA 1.356 63.264 62.300 -0.653 0.000 1.049 34 V CB -0.537 30.814 31.823 -0.788 0.000 0.672 34 V HN 0.601 nan 8.190 nan 0.000 0.457 35 Y N -0.385 119.639 120.300 -0.459 0.000 2.837 35 Y HA 0.401 4.959 4.550 0.013 0.000 0.356 35 Y C -1.832 173.566 175.900 -0.837 0.000 1.035 35 Y CA -3.115 54.328 58.100 -1.095 0.000 1.165 35 Y CB 0.325 38.027 38.460 -1.265 0.000 1.147 35 Y HN 0.175 nan 8.280 nan 0.000 0.628 36 P HA -0.216 nan 4.420 nan 0.000 0.216 36 P C 1.429 178.766 177.300 0.061 0.000 1.150 36 P CA 1.872 64.936 63.100 -0.060 0.000 0.843 36 P CB -0.072 31.660 31.700 0.052 0.000 0.787 37 W N 0.519 121.865 121.300 0.077 0.000 2.341 37 W HA -0.214 4.453 4.660 0.012 0.000 0.283 37 W C 1.670 178.204 176.519 0.024 0.000 1.215 37 W CA 1.711 59.074 57.345 0.030 0.000 1.211 37 W CB -2.703 26.776 29.460 0.031 0.000 1.131 37 W HN -0.001 nan 8.180 nan 0.000 0.552 38 T N -1.591 112.947 114.554 -0.028 0.000 3.007 38 T HA -0.178 4.180 4.350 0.013 0.000 0.270 38 T C 1.571 176.398 174.700 0.212 0.000 1.107 38 T CA 1.459 63.651 62.100 0.153 0.000 1.118 38 T CB -0.572 68.369 68.868 0.122 0.000 0.889 38 T HN 0.503 nan 8.240 nan 0.000 0.506 39 Q N 1.032 120.904 119.800 0.121 0.000 2.297 39 Q HA -0.158 4.189 4.340 0.013 0.000 0.208 39 Q C 2.607 178.609 176.000 0.004 0.000 0.981 39 Q CA 1.295 57.181 55.803 0.138 0.000 0.876 39 Q CB -0.297 28.487 28.738 0.077 0.000 0.921 39 Q HN 0.769 nan 8.270 nan 0.000 0.446 40 R N -0.067 120.312 120.500 -0.201 0.000 2.159 40 R HA -0.154 4.194 4.340 0.013 0.000 0.237 40 R C 1.006 176.971 176.300 -0.558 0.000 1.131 40 R CA 1.487 57.334 56.100 -0.421 0.000 0.982 40 R CB -0.543 29.391 30.300 -0.610 0.000 0.868 40 R HN 0.207 nan 8.270 nan 0.000 0.453 41 F N -0.107 119.625 119.950 -0.363 0.000 2.797 41 F HA 0.246 4.779 4.527 0.011 0.000 0.302 41 F C 0.168 175.270 175.800 -1.163 0.000 1.130 41 F CA -0.055 57.491 58.000 -0.757 0.000 1.387 41 F CB 0.235 38.688 39.000 -0.911 0.000 1.107 41 F HN -0.122 nan 8.300 nan 0.000 0.577 42 F N -0.703 119.126 119.950 -0.202 0.000 2.619 42 F HA 0.296 4.830 4.527 0.012 0.000 0.382 42 F C 1.238 176.934 175.800 -0.174 0.000 1.466 42 F CA -0.815 56.904 58.000 -0.469 0.000 1.137 42 F CB -0.117 38.369 39.000 -0.856 0.000 1.205 42 F HN -0.206 nan 8.300 nan 0.000 0.525 43 E N 0.219 120.431 120.200 0.019 0.000 2.150 43 E HA -0.119 4.239 4.350 0.013 0.000 0.193 43 E C 2.060 178.752 176.600 0.153 0.000 0.985 43 E CA 1.367 57.810 56.400 0.072 0.000 0.814 43 E CB -0.046 29.670 29.700 0.026 0.000 0.752 43 E HN 0.398 nan 8.360 nan 0.000 0.466 44 S N -0.265 115.558 115.700 0.206 0.000 2.607 44 S HA 0.008 4.486 4.470 0.013 0.000 0.224 44 S C 1.326 176.162 174.600 0.394 0.000 0.969 44 S CA -0.061 58.293 58.200 0.257 0.000 0.927 44 S CB -0.332 63.014 63.200 0.243 0.000 0.772 44 S HN 0.002 nan 8.310 nan 0.000 0.533 45 F N 2.624 122.636 119.950 0.104 0.000 2.780 45 F HA 0.400 4.933 4.527 0.010 0.000 0.299 45 F C 1.856 177.689 175.800 0.054 0.000 1.146 45 F CA -0.293 57.760 58.000 0.089 0.000 1.428 45 F CB -0.412 38.653 39.000 0.110 0.000 1.115 45 F HN 0.506 nan 8.300 nan 0.000 0.583 46 G N 0.043 108.962 108.800 0.198 0.000 2.466 46 G HA2 -0.231 3.737 3.960 0.013 0.000 0.218 46 G HA3 -0.231 3.737 3.960 0.013 0.000 0.218 46 G C -0.978 173.987 174.900 0.108 0.000 1.237 46 G CA -0.417 44.745 45.100 0.105 0.000 0.954 46 G HN 0.146 nan 8.290 nan 0.000 0.580 47 D N 0.706 121.150 120.400 0.072 0.000 2.317 47 D HA 0.555 5.202 4.640 0.013 0.000 0.252 47 D C 1.262 177.602 176.300 0.067 0.000 1.174 47 D CA -0.037 53.998 54.000 0.059 0.000 0.866 47 D CB 0.564 41.386 40.800 0.036 0.000 1.127 47 D HN 0.440 nan 8.370 nan 0.000 0.467 48 L N 2.846 124.109 121.223 0.067 0.000 3.135 48 L HA 0.068 4.416 4.340 0.013 0.000 0.279 48 L C 1.992 178.884 176.870 0.036 0.000 1.200 48 L CA -0.079 54.797 54.840 0.060 0.000 1.016 48 L CB 0.151 42.263 42.059 0.087 0.000 1.391 48 L HN 0.413 nan 8.230 nan 0.000 0.588 49 S N -1.380 114.338 115.700 0.031 0.000 2.400 49 S HA -0.122 4.355 4.470 0.013 0.000 0.232 49 S C 1.066 175.672 174.600 0.010 0.000 1.025 49 S CA 1.347 59.559 58.200 0.021 0.000 0.993 49 S CB -0.218 62.994 63.200 0.020 0.000 0.808 49 S HN 0.358 nan 8.310 nan 0.000 0.478 50 T N 0.765 115.323 114.554 0.007 0.000 2.876 50 T HA 0.540 4.898 4.350 0.013 0.000 0.289 50 T C -2.489 172.205 174.700 -0.009 0.000 1.014 50 T CA -1.965 60.133 62.100 -0.003 0.000 0.986 50 T CB 1.607 70.474 68.868 -0.002 0.000 1.021 50 T HN -0.162 nan 8.240 nan 0.000 0.458 51 P HA -0.119 nan 4.420 nan 0.000 0.217 51 P C 0.690 177.977 177.300 -0.022 0.000 1.158 51 P CA 1.405 64.487 63.100 -0.029 0.000 0.887 51 P CB 0.138 31.816 31.700 -0.038 0.000 0.792 52 D N -1.117 119.273 120.400 -0.018 0.000 2.117 52 D HA -0.132 4.516 4.640 0.013 0.000 0.197 52 D C 2.061 178.356 176.300 -0.009 0.000 0.987 52 D CA 1.607 55.598 54.000 -0.014 0.000 0.829 52 D CB -0.848 39.944 40.800 -0.013 0.000 0.961 52 D HN 0.060 nan 8.370 nan 0.000 0.460 53 A N 0.139 122.956 122.820 -0.004 0.000 1.902 53 A HA -0.136 4.192 4.320 0.013 0.000 0.217 53 A C 2.374 179.963 177.584 0.008 0.000 1.181 53 A CA 1.269 53.308 52.037 0.004 0.000 0.623 53 A CB -0.712 18.296 19.000 0.012 0.000 0.818 53 A HN 0.152 nan 8.150 nan 0.000 0.443 54 V N 0.010 119.928 119.914 0.007 0.000 2.323 54 V HA -0.241 3.887 4.120 0.013 0.000 0.244 54 V C 2.663 178.755 176.094 -0.002 0.000 1.041 54 V CA 1.888 64.194 62.300 0.010 0.000 1.025 54 V CB -0.715 31.107 31.823 -0.001 0.000 0.656 54 V HN 0.490 nan 8.190 nan 0.000 0.451 55 M N 0.829 120.421 119.600 -0.013 0.000 2.175 55 M HA 0.001 4.489 4.480 0.013 0.000 0.264 55 M C 2.270 178.560 176.300 -0.016 0.000 1.063 55 M CA 1.997 57.286 55.300 -0.018 0.000 1.119 55 M CB -1.780 30.806 32.600 -0.024 0.000 1.377 55 M HN 0.434 nan 8.290 nan 0.000 0.415 56 G N 0.400 109.192 108.800 -0.014 0.000 2.650 56 G HA2 -0.125 3.843 3.960 0.013 0.000 0.214 56 G HA3 -0.125 3.843 3.960 0.013 0.000 0.214 56 G C 0.773 175.663 174.900 -0.018 0.000 1.136 56 G CA -0.114 44.977 45.100 -0.016 0.000 0.789 56 G HN 0.387 nan 8.290 nan 0.000 0.536 57 N N 1.095 119.788 118.700 -0.013 0.000 2.440 57 N HA 0.099 4.847 4.740 0.013 0.000 0.265 57 N C -1.573 173.907 175.510 -0.049 0.000 1.239 57 N CA -1.449 51.588 53.050 -0.022 0.000 0.909 57 N CB 1.900 40.393 38.487 0.011 0.000 1.066 57 N HN -0.061 nan 8.380 nan 0.000 0.474 58 P HA 0.012 nan 4.420 nan 0.000 0.220 58 P C 0.681 177.885 177.300 -0.160 0.000 1.152 58 P CA 1.229 64.275 63.100 -0.091 0.000 0.812 58 P CB 0.451 32.104 31.700 -0.078 0.000 0.792 59 K N -0.528 119.693 120.400 -0.299 0.000 2.057 59 K HA -0.057 4.270 4.320 0.013 0.000 0.206 59 K C 1.914 178.218 176.600 -0.493 0.000 1.050 59 K CA 1.016 56.923 56.287 -0.633 0.000 0.935 59 K CB -1.099 30.683 32.500 -1.198 0.000 0.715 59 K HN -0.072 nan 8.250 nan 0.000 0.439 60 V N 1.463 121.262 119.914 -0.191 0.000 2.332 60 V HA -0.300 3.828 4.120 0.013 0.000 0.248 60 V C 2.207 178.349 176.094 0.081 0.000 1.055 60 V CA 1.767 64.147 62.300 0.134 0.000 1.038 60 V CB -0.389 31.491 31.823 0.095 0.000 0.651 60 V HN 0.230 nan 8.190 nan 0.000 0.450 61 K N 0.443 120.844 120.400 0.001 0.000 2.002 61 K HA -0.067 4.260 4.320 0.013 0.000 0.209 61 K C 2.207 178.810 176.600 0.005 0.000 1.048 61 K CA 1.617 57.899 56.287 -0.008 0.000 0.930 61 K CB -0.762 31.720 32.500 -0.030 0.000 0.714 61 K HN 0.408 nan 8.250 nan 0.000 0.438 62 A N -0.326 122.491 122.820 -0.005 0.000 1.877 62 A HA -0.226 4.102 4.320 0.013 0.000 0.216 62 A C 2.114 179.738 177.584 0.066 0.000 1.186 62 A CA 2.139 54.185 52.037 0.014 0.000 0.620 62 A CB -0.968 18.021 19.000 -0.018 0.000 0.822 62 A HN 0.548 nan 8.150 nan 0.000 0.443 63 H N -0.565 118.551 119.070 0.078 0.000 2.326 63 H HA 0.012 4.575 4.556 0.013 0.000 0.301 63 H C 2.219 177.631 175.328 0.141 0.000 1.081 63 H CA 1.843 58.004 56.048 0.189 0.000 1.334 63 H CB -0.571 29.439 29.762 0.413 0.000 1.385 63 H HN 0.354 nan 8.280 nan 0.000 0.504 64 G N 0.486 109.293 108.800 0.011 0.000 2.440 64 G HA2 -0.348 3.620 3.960 0.013 0.000 0.218 64 G HA3 -0.348 3.620 3.960 0.013 0.000 0.218 64 G C 1.708 176.592 174.900 -0.026 0.000 1.154 64 G CA 0.907 45.999 45.100 -0.014 0.000 0.767 64 G HN 0.440 nan 8.290 nan 0.000 0.552 65 K N 0.504 120.896 120.400 -0.014 0.000 2.063 65 K HA -0.114 4.214 4.320 0.013 0.000 0.208 65 K C 2.492 179.103 176.600 0.018 0.000 1.048 65 K CA 1.424 57.715 56.287 0.007 0.000 0.928 65 K CB -0.177 32.327 32.500 0.007 0.000 0.713 65 K HN 0.244 nan 8.250 nan 0.000 0.442 66 K N 0.194 120.578 120.400 -0.026 0.000 1.985 66 K HA -0.117 4.210 4.320 0.013 0.000 0.210 66 K C 2.122 178.725 176.600 0.004 0.000 1.047 66 K CA 1.557 57.833 56.287 -0.019 0.000 0.932 66 K CB -0.277 32.178 32.500 -0.076 0.000 0.716 66 K HN -0.032 nan 8.250 nan 0.000 0.439 67 V N 1.759 121.623 119.914 -0.083 0.000 2.231 67 V HA -0.280 3.848 4.120 0.013 0.000 0.250 67 V C 2.316 178.499 176.094 0.147 0.000 1.058 67 V CA 1.776 64.088 62.300 0.019 0.000 1.022 67 V CB -0.378 31.442 31.823 -0.004 0.000 0.640 67 V HN 0.251 nan 8.190 nan 0.000 0.445 68 L N 0.504 121.813 121.223 0.144 0.000 2.131 68 L HA -0.031 4.317 4.340 0.013 0.000 0.210 68 L C 2.396 179.473 176.870 0.346 0.000 1.092 68 L CA 2.024 57.033 54.840 0.281 0.000 0.759 68 L CB -1.145 41.045 42.059 0.218 0.000 0.903 68 L HN 0.360 nan 8.230 nan 0.000 0.435 69 G N -1.162 107.770 108.800 0.220 0.000 2.491 69 G HA2 -0.326 3.642 3.960 0.013 0.000 0.218 69 G HA3 -0.326 3.642 3.960 0.013 0.000 0.218 69 G C 1.656 176.682 174.900 0.209 0.000 1.180 69 G CA 0.903 46.120 45.100 0.195 0.000 0.774 69 G HN 0.541 nan 8.290 nan 0.000 0.562 70 A N 0.452 123.394 122.820 0.204 0.000 1.858 70 A HA 0.038 4.366 4.320 0.013 0.000 0.216 70 A C 2.208 179.961 177.584 0.282 0.000 1.190 70 A CA 1.708 53.874 52.037 0.214 0.000 0.617 70 A CB -0.745 18.392 19.000 0.229 0.000 0.827 70 A HN 0.439 nan 8.150 nan 0.000 0.443 71 F N 1.829 121.907 119.950 0.213 0.000 2.087 71 F HA -0.281 4.253 4.527 0.012 0.000 0.299 71 F C 2.567 178.415 175.800 0.081 0.000 1.100 71 F CA 2.110 60.201 58.000 0.152 0.000 1.226 71 F CB -0.415 38.629 39.000 0.074 0.000 0.983 71 F HN 0.231 nan 8.300 nan 0.000 0.479 72 S N 0.395 116.242 115.700 0.245 0.000 2.359 72 S HA -0.256 4.222 4.470 0.013 0.000 0.223 72 S C 1.536 176.118 174.600 -0.030 0.000 1.039 72 S CA 1.583 59.881 58.200 0.164 0.000 1.042 72 S CB -0.714 62.751 63.200 0.441 0.000 0.915 72 S HN 0.503 nan 8.310 nan 0.000 0.439 73 D N 1.246 121.659 120.400 0.022 0.000 2.221 73 D HA -0.056 4.592 4.640 0.013 0.000 0.204 73 D C 1.998 178.269 176.300 -0.048 0.000 0.982 73 D CA 1.173 55.170 54.000 -0.004 0.000 0.857 73 D CB -0.803 39.991 40.800 -0.010 0.000 0.934 73 D HN 0.517 nan 8.370 nan 0.000 0.475 74 G N 0.744 109.458 108.800 -0.143 0.000 2.394 74 G HA2 -0.140 3.828 3.960 0.013 0.000 0.215 74 G HA3 -0.140 3.828 3.960 0.013 0.000 0.215 74 G C 1.783 176.541 174.900 -0.236 0.000 1.165 74 G CA -0.004 45.016 45.100 -0.134 0.000 0.784 74 G HN 0.235 nan 8.290 nan 0.000 0.535 75 L N 0.795 121.773 121.223 -0.409 0.000 2.043 75 L HA -0.176 4.172 4.340 0.013 0.000 0.212 75 L C 3.353 180.035 176.870 -0.312 0.000 1.075 75 L CA 1.203 55.792 54.840 -0.418 0.000 0.752 75 L CB -0.297 41.427 42.059 -0.558 0.000 0.891 75 L HN 0.328 nan 8.230 nan 0.000 0.432 76 A N -1.063 121.562 122.820 -0.326 0.000 2.015 76 A HA -0.168 4.160 4.320 0.013 0.000 0.219 76 A C 0.864 177.965 177.584 -0.804 0.000 1.163 76 A CA 1.175 52.911 52.037 -0.501 0.000 0.646 76 A CB -0.653 18.031 19.000 -0.527 0.000 0.806 76 A HN 0.583 nan 8.150 nan 0.000 0.448 77 H N -1.488 117.489 119.070 -0.156 0.000 2.505 77 H HA 0.376 4.940 4.556 0.013 0.000 0.260 77 H C 0.709 175.961 175.328 -0.126 0.000 1.232 77 H CA -0.558 55.408 56.048 -0.138 0.000 0.991 77 H CB 0.229 29.897 29.762 -0.157 0.000 1.729 77 H HN 0.209 nan 8.280 nan 0.000 0.561 78 L N 0.469 121.624 121.223 -0.113 0.000 2.187 78 L HA -0.167 4.180 4.340 0.013 0.000 0.213 78 L C 1.738 178.571 176.870 -0.061 0.000 1.100 78 L CA 1.594 56.370 54.840 -0.106 0.000 0.765 78 L CB -0.100 41.866 42.059 -0.155 0.000 0.904 78 L HN 0.434 nan 8.230 nan 0.000 0.437 79 D N -0.880 119.494 120.400 -0.043 0.000 2.144 79 D HA -0.129 4.518 4.640 0.013 0.000 0.200 79 D C 0.709 177.001 176.300 -0.012 0.000 0.978 79 D CA 0.791 54.777 54.000 -0.024 0.000 0.833 79 D CB 0.067 40.855 40.800 -0.018 0.000 0.961 79 D HN 0.229 nan 8.370 nan 0.000 0.470 80 N N -0.059 118.639 118.700 -0.002 0.000 2.750 80 N HA 0.127 4.875 4.740 0.013 0.000 0.253 80 N C 0.566 176.073 175.510 -0.006 0.000 1.408 80 N CA -0.131 52.912 53.050 -0.012 0.000 0.780 80 N CB 0.152 38.627 38.487 -0.020 0.000 1.191 80 N HN -0.024 nan 8.380 nan 0.000 0.511 81 L N 0.646 121.876 121.223 0.012 0.000 2.046 81 L HA -0.129 4.219 4.340 0.013 0.000 0.208 81 L C 1.964 178.908 176.870 0.124 0.000 1.077 81 L CA 0.875 55.771 54.840 0.093 0.000 0.747 81 L CB -0.213 41.888 42.059 0.069 0.000 0.896 81 L HN 0.342 nan 8.230 nan 0.000 0.432 82 K N 0.394 120.802 120.400 0.014 0.000 1.987 82 K HA -0.148 4.179 4.320 0.013 0.000 0.216 82 K C 2.086 178.701 176.600 0.026 0.000 1.051 82 K CA 1.672 57.948 56.287 -0.018 0.000 0.942 82 K CB -1.342 31.029 32.500 -0.215 0.000 0.722 82 K HN 0.353 nan 8.250 nan 0.000 0.444 83 G N 1.096 109.883 108.800 -0.023 0.000 2.476 83 G HA2 -0.299 3.669 3.960 0.013 0.000 0.218 83 G HA3 -0.299 3.669 3.960 0.013 0.000 0.218 83 G C 1.583 176.424 174.900 -0.098 0.000 1.164 83 G CA 1.938 47.012 45.100 -0.044 0.000 0.768 83 G HN 0.334 nan 8.290 nan 0.000 0.560 84 T N 0.922 115.370 114.554 -0.176 0.000 2.635 84 T HA -0.136 4.221 4.350 0.013 0.000 0.267 84 T C 1.955 176.378 174.700 -0.462 0.000 1.040 84 T CA 1.449 63.311 62.100 -0.398 0.000 1.156 84 T CB -0.334 68.214 68.868 -0.533 0.000 0.863 84 T HN 0.264 nan 8.240 nan 0.000 0.430 85 F N 0.932 120.848 119.950 -0.057 0.000 2.754 85 F HA 0.456 4.990 4.527 0.012 0.000 0.297 85 F C 2.359 178.166 175.800 0.011 0.000 1.122 85 F CA -0.252 57.725 58.000 -0.038 0.000 1.400 85 F CB -0.677 38.280 39.000 -0.071 0.000 1.117 85 F HN 0.091 nan 8.300 nan 0.000 0.587 86 A N 0.187 123.100 122.820 0.155 0.000 1.940 86 A HA -0.283 4.045 4.320 0.013 0.000 0.221 86 A C 2.286 179.936 177.584 0.110 0.000 1.190 86 A CA 2.721 54.844 52.037 0.143 0.000 0.647 86 A CB -1.331 17.724 19.000 0.091 0.000 0.821 86 A HN 0.344 nan 8.150 nan 0.000 0.457 87 T N -0.031 114.567 114.554 0.073 0.000 2.777 87 T HA -0.021 4.337 4.350 0.013 0.000 0.266 87 T C 1.795 176.558 174.700 0.105 0.000 1.040 87 T CA 1.375 63.509 62.100 0.058 0.000 1.141 87 T CB -0.291 68.591 68.868 0.023 0.000 0.868 87 T HN 0.373 nan 8.240 nan 0.000 0.444 88 L N 0.794 122.117 121.223 0.166 0.000 2.156 88 L HA -0.027 4.321 4.340 0.013 0.000 0.208 88 L C 2.858 179.944 176.870 0.360 0.000 1.095 88 L CA 0.738 55.750 54.840 0.287 0.000 0.770 88 L CB -0.469 41.786 42.059 0.326 0.000 0.914 88 L HN 0.294 nan 8.230 nan 0.000 0.439 89 S N -0.053 115.800 115.700 0.255 0.000 2.356 89 S HA -0.261 4.217 4.470 0.013 0.000 0.223 89 S C 1.905 176.600 174.600 0.157 0.000 1.032 89 S CA 1.719 60.077 58.200 0.263 0.000 1.005 89 S CB -0.056 63.300 63.200 0.260 0.000 0.867 89 S HN 0.424 nan 8.310 nan 0.000 0.449 90 E N -0.068 120.187 120.200 0.092 0.000 2.077 90 E HA -0.155 4.203 4.350 0.013 0.000 0.193 90 E C 2.109 178.683 176.600 -0.045 0.000 0.989 90 E CA 1.325 57.727 56.400 0.003 0.000 0.800 90 E CB -0.251 29.459 29.700 0.017 0.000 0.746 90 E HN 0.525 nan 8.360 nan 0.000 0.452 91 L N 0.256 121.477 121.223 -0.003 0.000 2.017 91 L HA -0.193 4.155 4.340 0.013 0.000 0.208 91 L C 1.964 178.707 176.870 -0.212 0.000 1.073 91 L CA 2.105 56.889 54.840 -0.092 0.000 0.745 91 L CB -0.585 41.441 42.059 -0.056 0.000 0.894 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 H N -1.531 117.542 119.070 0.006 0.000 2.390 92 H HA -0.234 4.332 4.556 0.016 0.000 0.298 92 H C 2.449 177.748 175.328 -0.048 0.000 1.106 92 H CA 2.217 58.326 56.048 0.102 0.000 1.297 92 H CB -0.583 29.431 29.762 0.422 0.000 1.375 92 H HN 0.613 nan 8.280 nan 0.000 0.509 93 C N 0.220 119.288 119.300 -0.387 0.000 2.543 93 C HA -0.084 4.384 4.460 0.013 0.000 0.281 93 C C 2.290 177.036 174.990 -0.407 0.000 1.276 93 C CA 1.068 59.601 59.018 -0.807 0.000 1.700 93 C CB -0.483 26.445 27.740 -1.353 0.000 2.093 93 C HN 0.561 nan 8.230 nan 0.000 0.488 94 D N -0.093 120.120 120.400 -0.312 0.000 2.137 94 D HA -0.073 4.575 4.640 0.013 0.000 0.202 94 D C 2.110 178.218 176.300 -0.319 0.000 0.970 94 D CA 1.217 55.105 54.000 -0.187 0.000 0.837 94 D CB -0.388 40.388 40.800 -0.040 0.000 0.981 94 D HN 0.629 nan 8.370 nan 0.000 0.475 95 K N -0.091 120.081 120.400 -0.380 0.000 2.365 95 K HA 0.150 4.478 4.320 0.013 0.000 0.195 95 K C 1.844 178.143 176.600 -0.501 0.000 1.079 95 K CA 0.071 56.155 56.287 -0.337 0.000 0.979 95 K CB 0.495 32.895 32.500 -0.166 0.000 0.929 95 K HN 0.013 nan 8.250 nan 0.000 0.523 96 L N -0.279 120.628 121.223 -0.527 0.000 2.408 96 L HA 0.147 4.494 4.340 0.013 0.000 0.215 96 L C -0.106 176.607 176.870 -0.262 0.000 1.081 96 L CA -0.132 54.503 54.840 -0.341 0.000 0.840 96 L CB -0.152 41.724 42.059 -0.305 0.000 1.002 96 L HN 0.232 nan 8.230 nan 0.000 0.468 97 H N -0.341 118.742 119.070 0.021 0.000 2.756 97 H HA -0.102 4.461 4.556 0.011 0.000 0.315 97 H C -0.417 175.004 175.328 0.154 0.000 1.210 97 H CA 0.207 56.313 56.048 0.096 0.000 1.150 97 H CB -2.101 27.724 29.762 0.104 0.000 1.463 97 H HN 0.084 nan 8.280 nan 0.000 0.427 98 V N 1.540 121.489 119.914 0.060 0.000 2.348 98 V HA 0.042 4.170 4.120 0.013 0.000 0.270 98 V C 0.962 176.934 176.094 -0.203 0.000 1.037 98 V CA -0.686 61.411 62.300 -0.338 0.000 0.872 98 V CB 1.650 33.158 31.823 -0.525 0.000 1.002 98 V HN 0.298 nan 8.190 nan 0.000 0.464 99 D N 7.887 128.196 120.400 -0.151 0.000 2.520 99 D HA 0.035 4.683 4.640 0.013 0.000 0.243 99 D C -1.475 174.451 176.300 -0.624 0.000 1.160 99 D CA -1.492 52.376 54.000 -0.220 0.000 0.877 99 D CB 1.677 42.469 40.800 -0.012 0.000 1.150 99 D HN 0.236 nan 8.370 nan 0.000 0.494 100 P HA -0.141 nan 4.420 nan 0.000 0.226 100 P C 0.854 177.747 177.300 -0.679 0.000 1.146 100 P CA 0.837 63.312 63.100 -1.041 0.000 0.773 100 P CB 0.262 31.528 31.700 -0.724 0.000 0.772 101 E N -0.103 119.847 120.200 -0.417 0.000 2.208 101 E HA -0.132 4.226 4.350 0.013 0.000 0.193 101 E C 1.698 178.189 176.600 -0.181 0.000 0.988 101 E CA 1.009 57.288 56.400 -0.201 0.000 0.828 101 E CB -0.898 28.738 29.700 -0.106 0.000 0.763 101 E HN 0.114 nan 8.360 nan 0.000 0.478 102 N N -0.206 118.318 118.700 -0.293 0.000 2.381 102 N HA -0.112 4.636 4.740 0.013 0.000 0.182 102 N C 1.078 176.531 175.510 -0.095 0.000 1.025 102 N CA 0.803 53.739 53.050 -0.189 0.000 0.888 102 N CB -0.162 38.184 38.487 -0.236 0.000 0.965 102 N HN 0.237 nan 8.380 nan 0.000 0.438 103 F N 1.513 121.408 119.950 -0.091 0.000 2.146 103 F HA 0.003 4.537 4.527 0.012 0.000 0.298 103 F C 2.299 178.055 175.800 -0.073 0.000 1.096 103 F CA 0.603 58.544 58.000 -0.099 0.000 1.275 103 F CB -0.786 38.132 39.000 -0.138 0.000 1.008 103 F HN -0.127 nan 8.300 nan 0.000 0.480 104 R N 0.562 121.116 120.500 0.091 0.000 2.081 104 R HA -0.093 4.255 4.340 0.013 0.000 0.235 104 R C 2.333 178.625 176.300 -0.012 0.000 1.131 104 R CA 0.996 57.114 56.100 0.030 0.000 0.960 104 R CB -1.210 29.084 30.300 -0.010 0.000 0.856 104 R HN 0.287 nan 8.270 nan 0.000 0.436 105 L N -0.236 120.945 121.223 -0.070 0.000 1.994 105 L HA -0.165 4.183 4.340 0.013 0.000 0.208 105 L C 2.183 179.032 176.870 -0.034 0.000 1.071 105 L CA 0.964 55.702 54.840 -0.170 0.000 0.745 105 L CB -0.611 41.218 42.059 -0.384 0.000 0.892 105 L HN 0.177 nan 8.230 nan 0.000 0.431 106 L N 0.480 121.716 121.223 0.021 0.000 2.012 106 L HA -0.119 4.229 4.340 0.013 0.000 0.210 106 L C 2.366 179.247 176.870 0.017 0.000 1.073 106 L CA 2.227 57.094 54.840 0.045 0.000 0.748 106 L CB -1.193 40.914 42.059 0.081 0.000 0.891 106 L HN 0.167 nan 8.230 nan 0.000 0.431 107 G N -0.910 107.904 108.800 0.024 0.000 2.440 107 G HA2 -0.346 3.622 3.960 0.013 0.000 0.218 107 G HA3 -0.346 3.622 3.960 0.013 0.000 0.218 107 G C 1.463 176.388 174.900 0.042 0.000 1.154 107 G CA 1.008 46.121 45.100 0.023 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.552 108 N N 0.019 118.751 118.700 0.054 0.000 2.135 108 N HA -0.058 4.690 4.740 0.013 0.000 0.186 108 N C 2.378 177.933 175.510 0.075 0.000 1.027 108 N CA 0.979 54.074 53.050 0.076 0.000 0.849 108 N CB -0.501 38.032 38.487 0.077 0.000 1.002 108 N HN 0.164 nan 8.380 nan 0.000 0.425 109 V N 1.211 121.172 119.914 0.078 0.000 2.407 109 V HA -0.165 3.963 4.120 0.013 0.000 0.248 109 V C 2.293 178.384 176.094 -0.004 0.000 1.055 109 V CA 0.992 63.324 62.300 0.053 0.000 1.049 109 V CB -0.545 31.323 31.823 0.075 0.000 0.662 109 V HN 0.224 nan 8.190 nan 0.000 0.455 110 L N 0.169 121.378 121.223 -0.023 0.000 2.046 110 L HA -0.119 4.229 4.340 0.013 0.000 0.208 110 L C 2.375 179.211 176.870 -0.056 0.000 1.077 110 L CA 1.875 56.675 54.840 -0.067 0.000 0.747 110 L CB -0.546 41.422 42.059 -0.151 0.000 0.896 110 L HN 0.142 nan 8.230 nan 0.000 0.432 111 V N -1.227 118.691 119.914 0.007 0.000 2.392 111 V HA -0.360 3.768 4.120 0.013 0.000 0.249 111 V C 2.638 178.672 176.094 -0.100 0.000 1.059 111 V CA 1.869 64.207 62.300 0.063 0.000 1.051 111 V CB -0.958 31.002 31.823 0.228 0.000 0.658 111 V HN 0.636 nan 8.190 nan 0.000 0.455 112 C N -0.766 118.500 119.300 -0.056 0.000 2.446 112 C HA -0.088 4.380 4.460 0.013 0.000 0.277 112 C C 2.765 177.677 174.990 -0.129 0.000 1.275 112 C CA 0.802 59.769 59.018 -0.084 0.000 1.727 112 C CB -0.754 26.956 27.740 -0.051 0.000 2.010 112 C HN 0.442 nan 8.230 nan 0.000 0.486 113 V N 0.982 120.829 119.914 -0.111 0.000 2.358 113 V HA -0.199 3.929 4.120 0.013 0.000 0.246 113 V C 2.333 178.346 176.094 -0.136 0.000 1.047 113 V CA 1.701 63.955 62.300 -0.076 0.000 1.035 113 V CB -0.613 31.166 31.823 -0.072 0.000 0.658 113 V HN 0.540 nan 8.190 nan 0.000 0.452 114 L N 0.178 121.248 121.223 -0.254 0.000 1.970 114 L HA -0.190 4.158 4.340 0.013 0.000 0.212 114 L C 2.814 179.326 176.870 -0.597 0.000 1.071 114 L CA 1.884 56.514 54.840 -0.350 0.000 0.751 114 L CB -1.047 40.759 42.059 -0.421 0.000 0.889 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -1.197 120.983 122.820 -1.066 0.000 1.986 115 A HA -0.301 4.027 4.320 0.013 0.000 0.220 115 A C 2.241 179.709 177.584 -0.193 0.000 1.171 115 A CA 2.000 53.612 52.037 -0.708 0.000 0.640 115 A CB -1.043 17.741 19.000 -0.360 0.000 0.811 115 A HN 0.587 nan 8.150 nan 0.000 0.451 116 H N -2.429 116.489 119.070 -0.254 0.000 2.372 116 H HA -0.143 4.421 4.556 0.013 0.000 0.301 116 H C 2.168 177.366 175.328 -0.218 0.000 1.065 116 H CA 1.729 57.671 56.048 -0.178 0.000 1.364 116 H CB -0.030 29.643 29.762 -0.148 0.000 1.406 116 H HN 0.743 nan 8.280 nan 0.000 0.521 117 H N -0.276 118.543 119.070 -0.418 0.000 2.276 117 H HA -0.101 4.463 4.556 0.014 0.000 0.301 117 H C 1.517 176.383 175.328 -0.770 0.000 1.073 117 H CA 2.228 57.869 56.048 -0.677 0.000 1.311 117 H CB -0.282 29.006 29.762 -0.789 0.000 1.379 117 H HN 0.210 nan 8.280 nan 0.000 0.494 118 F N 0.377 120.221 119.950 -0.176 0.000 2.789 118 F HA 0.199 4.734 4.527 0.013 0.000 0.300 118 F C 2.050 177.807 175.800 -0.073 0.000 1.132 118 F CA 0.590 58.524 58.000 -0.110 0.000 1.404 118 F CB -0.394 38.644 39.000 0.064 0.000 1.114 118 F HN 0.501 nan 8.300 nan 0.000 0.584 119 G N 1.856 110.660 108.800 0.006 0.000 2.634 119 G HA2 -0.470 3.498 3.960 0.013 0.000 0.309 119 G HA3 -0.470 3.498 3.960 0.013 0.000 0.309 119 G C 1.437 176.429 174.900 0.153 0.000 1.265 119 G CA 0.850 45.976 45.100 0.044 0.000 0.998 119 G HN 0.465 nan 8.290 nan 0.000 0.551 120 K N 1.200 121.673 120.400 0.121 0.000 2.362 120 K HA 0.007 4.335 4.320 0.013 0.000 0.200 120 K C 2.119 178.808 176.600 0.147 0.000 1.046 120 K CA 1.979 58.342 56.287 0.126 0.000 0.952 120 K CB -0.099 32.448 32.500 0.077 0.000 0.753 120 K HN 0.668 nan 8.250 nan 0.000 0.466 121 E N 0.756 121.061 120.200 0.176 0.000 2.110 121 E HA -0.185 4.173 4.350 0.013 0.000 0.193 121 E C -0.040 176.680 176.600 0.200 0.000 0.988 121 E CA 0.573 57.071 56.400 0.163 0.000 0.804 121 E CB -0.085 29.726 29.700 0.186 0.000 0.745 121 E HN 0.408 nan 8.360 nan 0.000 0.458 122 F N 3.019 123.032 119.950 0.105 0.000 2.652 122 F HA 0.094 4.629 4.527 0.013 0.000 0.352 122 F C 0.166 176.017 175.800 0.085 0.000 1.259 122 F CA -0.225 57.834 58.000 0.099 0.000 1.249 122 F CB -0.249 38.843 39.000 0.153 0.000 1.628 122 F HN -0.129 nan 8.300 nan 0.000 0.654 123 T N 2.289 116.861 114.554 0.030 0.000 2.788 123 T HA 0.257 4.614 4.350 0.013 0.000 0.287 123 T C -1.579 173.068 174.700 -0.088 0.000 1.007 123 T CA -1.469 60.632 62.100 0.002 0.000 1.005 123 T CB 1.164 70.032 68.868 0.002 0.000 1.012 123 T HN 0.191 nan 8.240 nan 0.000 0.530 124 P HA -0.079 nan 4.420 nan 0.000 0.214 124 P C -1.443 175.814 177.300 -0.072 0.000 1.169 124 P CA 1.667 64.749 63.100 -0.031 0.000 0.908 124 P CB -1.219 30.483 31.700 0.003 0.000 0.791 125 P HA -0.094 nan 4.420 nan 0.000 0.220 125 P C 1.457 178.695 177.300 -0.104 0.000 1.148 125 P CA 1.062 64.122 63.100 -0.067 0.000 0.803 125 P CB -0.442 31.229 31.700 -0.048 0.000 0.782 126 V N -0.163 119.655 119.914 -0.159 0.000 2.379 126 V HA -0.225 3.903 4.120 0.013 0.000 0.245 126 V C 2.721 178.626 176.094 -0.316 0.000 1.044 126 V CA 1.657 63.829 62.300 -0.213 0.000 1.036 126 V CB -1.269 30.410 31.823 -0.240 0.000 0.664 126 V HN 0.158 nan 8.190 nan 0.000 0.453 127 Q N 0.231 119.733 119.800 -0.496 0.000 2.096 127 Q HA -0.254 4.094 4.340 0.013 0.000 0.204 127 Q C 2.247 178.207 176.000 -0.066 0.000 0.982 127 Q CA 2.218 57.780 55.803 -0.402 0.000 0.850 127 Q CB -0.251 28.382 28.738 -0.175 0.000 0.901 127 Q HN 0.629 nan 8.270 nan 0.000 0.422 128 A N 0.665 123.447 122.820 -0.064 0.000 1.898 128 A HA -0.087 4.241 4.320 0.013 0.000 0.216 128 A C 2.285 179.862 177.584 -0.013 0.000 1.181 128 A CA 1.641 53.670 52.037 -0.013 0.000 0.620 128 A CB -0.937 18.050 19.000 -0.021 0.000 0.819 128 A HN 0.558 nan 8.150 nan 0.000 0.442 129 A N -1.730 121.058 122.820 -0.054 0.000 1.933 129 A HA -0.109 4.218 4.320 0.013 0.000 0.218 129 A C 2.096 179.618 177.584 -0.103 0.000 1.175 129 A CA 1.645 53.617 52.037 -0.108 0.000 0.628 129 A CB -0.736 18.169 19.000 -0.158 0.000 0.814 129 A HN 0.572 nan 8.150 nan 0.000 0.444 130 Y N -0.050 120.231 120.300 -0.032 0.000 2.337 130 Y HA -0.114 4.443 4.550 0.013 0.000 0.293 130 Y C 2.748 178.696 175.900 0.079 0.000 1.123 130 Y CA 1.434 59.566 58.100 0.053 0.000 1.201 130 Y CB 0.009 38.538 38.460 0.115 0.000 1.011 130 Y HN 0.312 nan 8.280 nan 0.000 0.545 131 Q N 0.628 120.547 119.800 0.200 0.000 2.079 131 Q HA -0.163 4.185 4.340 0.013 0.000 0.200 131 Q C 2.036 178.092 176.000 0.092 0.000 0.974 131 Q CA 1.379 57.267 55.803 0.142 0.000 0.840 131 Q CB -0.264 28.534 28.738 0.100 0.000 0.898 131 Q HN 0.527 nan 8.270 nan 0.000 0.430 132 K N 0.253 120.681 120.400 0.046 0.000 2.211 132 K HA -0.032 4.296 4.320 0.013 0.000 0.203 132 K C 2.086 178.693 176.600 0.012 0.000 1.050 132 K CA 0.915 57.212 56.287 0.016 0.000 0.945 132 K CB -0.540 31.951 32.500 -0.015 0.000 0.732 132 K HN 0.043 nan 8.250 nan 0.000 0.451 133 V N 2.629 122.553 119.914 0.017 0.000 2.323 133 V HA -0.202 3.926 4.120 0.013 0.000 0.244 133 V C 2.749 178.900 176.094 0.095 0.000 1.041 133 V CA 1.546 63.852 62.300 0.010 0.000 1.025 133 V CB -0.590 31.219 31.823 -0.024 0.000 0.656 133 V HN 0.224 nan 8.190 nan 0.000 0.451 134 V N -0.063 119.962 119.914 0.186 0.000 2.287 134 V HA -0.207 3.921 4.120 0.013 0.000 0.248 134 V C 2.543 178.697 176.094 0.100 0.000 1.053 134 V CA 2.094 64.513 62.300 0.198 0.000 1.027 134 V CB -1.620 30.314 31.823 0.185 0.000 0.646 134 V HN 0.382 nan 8.190 nan 0.000 0.447 135 A N 1.467 124.332 122.820 0.075 0.000 1.883 135 A HA -0.035 4.293 4.320 0.013 0.000 0.217 135 A C 2.459 180.056 177.584 0.021 0.000 1.186 135 A CA 2.436 54.501 52.037 0.046 0.000 0.624 135 A CB -1.686 17.339 19.000 0.041 0.000 0.822 135 A HN 0.804 nan 8.150 nan 0.000 0.444 136 G N -0.966 107.839 108.800 0.008 0.000 2.432 136 G HA2 -0.071 3.897 3.960 0.013 0.000 0.219 136 G HA3 -0.071 3.897 3.960 0.013 0.000 0.219 136 G C 1.465 176.332 174.900 -0.056 0.000 1.135 136 G CA 1.224 46.313 45.100 -0.018 0.000 0.767 136 G HN 0.343 nan 8.290 nan 0.000 0.550 137 V N 1.209 121.070 119.914 -0.088 0.000 2.379 137 V HA -0.025 4.103 4.120 0.013 0.000 0.245 137 V C 3.261 179.177 176.094 -0.296 0.000 1.044 137 V CA 1.775 63.917 62.300 -0.264 0.000 1.036 137 V CB -0.551 31.122 31.823 -0.251 0.000 0.664 137 V HN 0.456 nan 8.190 nan 0.000 0.453 138 A N 0.699 123.449 122.820 -0.115 0.000 1.902 138 A HA -0.222 4.106 4.320 0.013 0.000 0.217 138 A C 2.003 179.602 177.584 0.025 0.000 1.181 138 A CA 2.188 54.216 52.037 -0.015 0.000 0.623 138 A CB -0.664 18.385 19.000 0.081 0.000 0.818 138 A HN 0.595 nan 8.150 nan 0.000 0.443 139 N N 0.467 119.176 118.700 0.016 0.000 2.270 139 N HA -0.002 4.746 4.740 0.013 0.000 0.181 139 N C 1.738 177.293 175.510 0.074 0.000 1.016 139 N CA 1.403 54.487 53.050 0.058 0.000 0.870 139 N CB -0.525 37.988 38.487 0.044 0.000 0.979 139 N HN 0.464 nan 8.380 nan 0.000 0.431 140 A N 0.687 123.499 122.820 -0.014 0.000 1.902 140 A HA -0.019 4.309 4.320 0.013 0.000 0.217 140 A C 2.127 179.741 177.584 0.051 0.000 1.181 140 A CA 0.925 52.976 52.037 0.023 0.000 0.623 140 A CB -0.641 18.386 19.000 0.046 0.000 0.818 140 A HN 0.234 nan 8.150 nan 0.000 0.443 141 L N -1.281 119.856 121.223 -0.144 0.000 2.395 141 L HA -0.020 4.328 4.340 0.013 0.000 0.218 141 L C 2.674 179.724 176.870 0.300 0.000 1.130 141 L CA 0.672 55.425 54.840 -0.144 0.000 0.826 141 L CB -0.177 41.314 42.059 -0.947 0.000 0.941 141 L HN 0.445 nan 8.230 nan 0.000 0.451 142 A N -1.922 121.070 122.820 0.286 0.000 2.147 142 A HA -0.117 4.210 4.320 0.013 0.000 0.211 142 A C 2.050 179.845 177.584 0.352 0.000 1.160 142 A CA 0.146 52.335 52.037 0.254 0.000 0.781 142 A CB -0.616 18.445 19.000 0.102 0.000 0.842 142 A HN 0.379 nan 8.150 nan 0.000 0.475 143 H N 0.681 119.889 119.070 0.229 0.000 2.325 143 H HA -0.130 4.433 4.556 0.013 0.000 0.293 143 H C 0.559 176.017 175.328 0.216 0.000 1.106 143 H CA 1.718 57.876 56.048 0.183 0.000 1.247 143 H CB 0.256 30.096 29.762 0.129 0.000 1.359 143 H HN 0.196 nan 8.280 nan 0.000 0.488 144 K N 0.602 121.078 120.400 0.128 0.000 2.446 144 K HA 0.030 4.358 4.320 0.013 0.000 0.203 144 K C -0.578 176.129 176.600 0.179 0.000 1.027 144 K CA -0.176 56.157 56.287 0.075 0.000 1.166 144 K CB -0.325 32.221 32.500 0.078 0.000 0.869 144 K HN 0.227 nan 8.250 nan 0.000 0.504 145 Y N 1.614 121.979 120.300 0.109 0.000 2.397 145 Y HA 0.086 4.645 4.550 0.014 0.000 0.335 145 Y C 1.132 177.105 175.900 0.121 0.000 1.213 145 Y CA 0.025 58.178 58.100 0.088 0.000 1.391 145 Y CB 0.509 38.992 38.460 0.038 0.000 1.293 145 Y HN 0.317 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.563 4.556 0.012 0.000 0.296 146 H CA 0.000 56.079 56.048 0.051 0.000 1.023 146 H CB 0.000 29.764 29.762 0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496