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 1gbu_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP DATA SEQUENCE ENFRLLGNVL VGVLAHHFGK 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 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 2 H N 1.784 120.826 119.070 -0.046 0.000 2.581 2 H HA 0.731 5.293 4.556 0.009 0.000 0.308 2 H C -1.663 173.636 175.328 -0.049 0.000 1.040 2 H CA -0.465 55.557 56.048 -0.043 0.000 1.231 2 H CB 1.227 30.969 29.762 -0.032 0.000 1.396 2 H HN 0.602 nan 8.280 nan 0.000 0.467 3 L N 4.459 125.368 121.223 -0.522 0.000 2.365 3 L HA 0.204 4.549 4.340 0.009 0.000 0.273 3 L C 0.817 177.403 176.870 -0.473 0.000 1.000 3 L CA -0.897 53.702 54.840 -0.401 0.000 0.819 3 L CB 2.309 44.224 42.059 -0.241 0.000 1.284 3 L HN 0.654 nan 8.230 nan 0.000 0.418 4 T N -0.893 113.475 114.554 -0.310 0.000 2.813 4 T HA 0.193 4.549 4.350 0.009 0.000 0.297 4 T C -1.902 172.711 174.700 -0.145 0.000 1.036 4 T CA -1.290 60.691 62.100 -0.199 0.000 1.044 4 T CB 1.186 69.993 68.868 -0.101 0.000 0.993 4 T HN 0.331 nan 8.240 nan 0.000 0.535 5 P HA -0.145 nan 4.420 nan 0.000 0.215 5 P C 1.390 178.648 177.300 -0.070 0.000 1.163 5 P CA 1.317 64.372 63.100 -0.075 0.000 0.894 5 P CB 0.004 31.675 31.700 -0.049 0.000 0.791 6 E N -0.120 120.043 120.200 -0.061 0.000 2.048 6 E HA -0.229 4.126 4.350 0.009 0.000 0.202 6 E C 1.988 178.550 176.600 -0.063 0.000 1.021 6 E CA 1.571 57.940 56.400 -0.052 0.000 0.825 6 E CB -0.978 28.695 29.700 -0.044 0.000 0.756 6 E HN 0.435 nan 8.360 nan 0.000 0.454 7 E N 0.348 120.497 120.200 -0.085 0.000 2.106 7 E HA -0.151 4.205 4.350 0.009 0.000 0.192 7 E C 1.969 178.494 176.600 -0.124 0.000 0.984 7 E CA 0.964 57.302 56.400 -0.104 0.000 0.806 7 E CB -0.052 29.572 29.700 -0.126 0.000 0.750 7 E HN 0.206 nan 8.360 nan 0.000 0.458 8 K N 0.424 120.748 120.400 -0.126 0.000 2.057 8 K HA -0.048 4.277 4.320 0.009 0.000 0.206 8 K C 2.380 178.929 176.600 -0.086 0.000 1.050 8 K CA 1.116 57.328 56.287 -0.125 0.000 0.935 8 K CB -0.111 32.316 32.500 -0.121 0.000 0.715 8 K HN -0.079 nan 8.250 nan 0.000 0.439 9 S N 1.095 116.757 115.700 -0.062 0.000 2.382 9 S HA -0.141 4.334 4.470 0.009 0.000 0.228 9 S C 2.123 176.715 174.600 -0.013 0.000 1.027 9 S CA 1.223 59.404 58.200 -0.033 0.000 0.991 9 S CB -0.204 62.980 63.200 -0.026 0.000 0.823 9 S HN 0.434 nan 8.310 nan 0.000 0.469 10 A N 1.035 123.840 122.820 -0.024 0.000 1.873 10 A HA -0.016 4.310 4.320 0.009 0.000 0.215 10 A C 2.341 179.965 177.584 0.067 0.000 1.186 10 A CA 1.403 53.446 52.037 0.011 0.000 0.616 10 A CB -0.885 18.111 19.000 -0.006 0.000 0.823 10 A HN 0.331 nan 8.150 nan 0.000 0.442 11 V N 0.628 120.524 119.914 -0.030 0.000 2.261 11 V HA -0.256 3.870 4.120 0.009 0.000 0.246 11 V C 3.101 179.271 176.094 0.126 0.000 1.047 11 V CA 2.614 64.852 62.300 -0.103 0.000 1.015 11 V CB -1.460 30.114 31.823 -0.415 0.000 0.642 11 V HN 0.845 nan 8.190 nan 0.000 0.446 12 T N -0.829 113.753 114.554 0.047 0.000 2.788 12 T HA -0.161 4.194 4.350 0.009 0.000 0.268 12 T C 1.867 176.666 174.700 0.166 0.000 1.044 12 T CA 1.692 63.858 62.100 0.111 0.000 1.139 12 T CB -0.474 68.412 68.868 0.031 0.000 0.867 12 T HN 0.460 nan 8.240 nan 0.000 0.454 13 A N 1.109 123.997 122.820 0.112 0.000 1.930 13 A HA 0.223 4.548 4.320 0.009 0.000 0.217 13 A C 2.315 179.949 177.584 0.085 0.000 1.175 13 A CA 1.411 53.498 52.037 0.084 0.000 0.627 13 A CB -0.804 18.223 19.000 0.046 0.000 0.815 13 A HN 0.483 nan 8.150 nan 0.000 0.443 14 L N -1.419 119.875 121.223 0.119 0.000 2.072 14 L HA -0.028 4.317 4.340 0.009 0.000 0.205 14 L C 2.215 179.127 176.870 0.069 0.000 1.079 14 L CA 1.459 56.283 54.840 -0.027 0.000 0.752 14 L CB -0.597 41.459 42.059 -0.006 0.000 0.906 14 L HN 0.662 nan 8.230 nan 0.000 0.436 15 W N 0.496 121.864 121.300 0.114 0.000 2.325 15 W HA -0.208 4.457 4.660 0.008 0.000 0.299 15 W C 1.955 178.539 176.519 0.108 0.000 1.215 15 W CA 1.427 58.868 57.345 0.159 0.000 1.244 15 W CB -0.366 29.226 29.460 0.220 0.000 1.140 15 W HN 0.398 nan 8.180 nan 0.000 0.523 16 G N 0.650 109.543 108.800 0.155 0.000 2.485 16 G HA2 -0.304 3.662 3.960 0.009 0.000 0.221 16 G HA3 -0.304 3.662 3.960 0.009 0.000 0.221 16 G C 1.466 176.369 174.900 0.005 0.000 1.115 16 G CA 0.983 46.126 45.100 0.071 0.000 0.751 16 G HN 0.304 nan 8.290 nan 0.000 0.567 17 K N -0.360 120.044 120.400 0.007 0.000 2.400 17 K HA 0.210 4.536 4.320 0.009 0.000 0.194 17 K C 0.221 176.868 176.600 0.078 0.000 1.033 17 K CA -0.274 56.066 56.287 0.089 0.000 1.021 17 K CB 0.774 33.405 32.500 0.218 0.000 0.808 17 K HN 0.134 nan 8.250 nan 0.000 0.505 18 V N 2.983 122.810 119.914 -0.145 0.000 2.488 18 V HA -0.016 4.110 4.120 0.009 0.000 0.277 18 V C 0.195 176.094 176.094 -0.325 0.000 1.046 18 V CA -0.574 61.536 62.300 -0.316 0.000 0.986 18 V CB 0.882 32.178 31.823 -0.878 0.000 0.989 18 V HN 0.300 nan 8.190 nan 0.000 0.475 19 N N 4.097 122.640 118.700 -0.261 0.000 2.439 19 N HA 0.101 4.846 4.740 0.009 0.000 0.243 19 N C 1.237 176.615 175.510 -0.219 0.000 1.088 19 N CA -0.288 52.644 53.050 -0.197 0.000 0.940 19 N CB 1.479 39.873 38.487 -0.154 0.000 1.180 19 N HN 0.654 nan 8.380 nan 0.000 0.505 20 V N 2.034 121.837 119.914 -0.184 0.000 2.380 20 V HA -0.270 3.856 4.120 0.009 0.000 0.251 20 V C 1.369 177.423 176.094 -0.067 0.000 1.063 20 V CA 1.828 64.065 62.300 -0.106 0.000 1.055 20 V CB -0.348 31.496 31.823 0.035 0.000 0.657 20 V HN 0.615 nan 8.190 nan 0.000 0.455 21 D N 0.568 120.931 120.400 -0.062 0.000 2.084 21 D HA -0.245 4.401 4.640 0.009 0.000 0.194 21 D C 2.107 178.362 176.300 -0.074 0.000 0.990 21 D CA 2.013 55.984 54.000 -0.049 0.000 0.826 21 D CB -0.293 40.485 40.800 -0.037 0.000 0.971 21 D HN 0.781 nan 8.370 nan 0.000 0.453 22 E N 0.944 121.080 120.200 -0.107 0.000 2.077 22 E HA -0.145 4.211 4.350 0.009 0.000 0.193 22 E C 2.143 178.650 176.600 -0.155 0.000 0.989 22 E CA 0.950 57.272 56.400 -0.130 0.000 0.800 22 E CB 0.115 29.713 29.700 -0.169 0.000 0.746 22 E HN 0.003 nan 8.360 nan 0.000 0.452 23 V N 0.348 120.144 119.914 -0.197 0.000 2.407 23 V HA -0.065 4.060 4.120 0.009 0.000 0.245 23 V C 2.334 178.360 176.094 -0.115 0.000 1.041 23 V CA 1.645 63.825 62.300 -0.200 0.000 1.040 23 V CB -0.598 31.063 31.823 -0.270 0.000 0.671 23 V HN 0.538 nan 8.190 nan 0.000 0.455 24 G N 0.271 109.023 108.800 -0.080 0.000 2.440 24 G HA2 -0.176 3.790 3.960 0.009 0.000 0.218 24 G HA3 -0.176 3.790 3.960 0.009 0.000 0.218 24 G C 1.615 176.490 174.900 -0.042 0.000 1.154 24 G CA 0.991 46.067 45.100 -0.040 0.000 0.767 24 G HN 0.576 nan 8.290 nan 0.000 0.552 25 G N -0.058 108.714 108.800 -0.048 0.000 2.408 25 G HA2 -0.097 3.869 3.960 0.009 0.000 0.217 25 G HA3 -0.097 3.869 3.960 0.009 0.000 0.217 25 G C 1.567 176.439 174.900 -0.047 0.000 1.150 25 G CA 0.986 46.063 45.100 -0.039 0.000 0.776 25 G HN 0.468 nan 8.290 nan 0.000 0.542 26 E N 0.331 120.494 120.200 -0.062 0.000 2.072 26 E HA -0.024 4.332 4.350 0.009 0.000 0.190 26 E C 2.916 179.481 176.600 -0.059 0.000 0.982 26 E CA 0.747 57.110 56.400 -0.061 0.000 0.803 26 E CB -0.090 29.570 29.700 -0.067 0.000 0.755 26 E HN 0.332 nan 8.360 nan 0.000 0.453 27 A N 1.220 124.005 122.820 -0.060 0.000 1.858 27 A HA -0.193 4.133 4.320 0.009 0.000 0.216 27 A C 2.159 179.723 177.584 -0.033 0.000 1.190 27 A CA 1.208 53.215 52.037 -0.050 0.000 0.617 27 A CB -0.763 18.203 19.000 -0.057 0.000 0.827 27 A HN 0.280 nan 8.150 nan 0.000 0.443 28 L N 0.026 121.231 121.223 -0.030 0.000 2.017 28 L HA -0.052 4.294 4.340 0.009 0.000 0.208 28 L C 2.549 179.386 176.870 -0.055 0.000 1.073 28 L CA 2.290 57.111 54.840 -0.031 0.000 0.745 28 L CB -1.030 41.014 42.059 -0.025 0.000 0.894 28 L HN 0.361 nan 8.230 nan 0.000 0.432 29 G N -0.984 107.784 108.800 -0.054 0.000 2.469 29 G HA2 -0.306 3.659 3.960 0.009 0.000 0.219 29 G HA3 -0.306 3.659 3.960 0.009 0.000 0.219 29 G C 1.780 176.639 174.900 -0.069 0.000 1.150 29 G CA 0.962 46.028 45.100 -0.057 0.000 0.763 29 G HN 0.384 nan 8.290 nan 0.000 0.561 30 R N -0.676 119.781 120.500 -0.072 0.000 2.115 30 R HA 0.093 4.439 4.340 0.009 0.000 0.226 30 R C 2.488 178.726 176.300 -0.102 0.000 1.100 30 R CA 0.770 56.811 56.100 -0.098 0.000 0.980 30 R CB -0.416 29.825 30.300 -0.099 0.000 0.875 30 R HN 0.386 nan 8.270 nan 0.000 0.445 31 L N 0.817 122.013 121.223 -0.045 0.000 2.012 31 L HA -0.178 4.167 4.340 0.009 0.000 0.210 31 L C 1.732 178.573 176.870 -0.048 0.000 1.073 31 L CA 1.778 56.626 54.840 0.012 0.000 0.748 31 L CB -0.260 41.835 42.059 0.060 0.000 0.891 31 L HN 0.065 nan 8.230 nan 0.000 0.431 32 L N -1.656 119.529 121.223 -0.064 0.000 2.395 32 L HA -0.029 4.317 4.340 0.009 0.000 0.218 32 L C 2.115 178.923 176.870 -0.104 0.000 1.130 32 L CA 0.734 55.533 54.840 -0.069 0.000 0.826 32 L CB -0.359 41.667 42.059 -0.055 0.000 0.941 32 L HN 0.089 nan 8.230 nan 0.000 0.451 33 V N -1.874 117.964 119.914 -0.127 0.000 2.331 33 V HA -0.154 3.972 4.120 0.009 0.000 0.242 33 V C 2.227 178.188 176.094 -0.221 0.000 1.034 33 V CA 1.252 63.469 62.300 -0.139 0.000 1.027 33 V CB -0.013 31.738 31.823 -0.120 0.000 0.667 33 V HN 0.145 nan 8.190 nan 0.000 0.457 34 V N -1.255 118.459 119.914 -0.334 0.000 2.358 34 V HA -0.150 3.975 4.120 0.009 0.000 0.246 34 V C 0.803 176.409 176.094 -0.814 0.000 1.047 34 V CA 1.454 63.397 62.300 -0.595 0.000 1.035 34 V CB -0.548 30.830 31.823 -0.742 0.000 0.658 34 V HN 0.616 nan 8.190 nan 0.000 0.452 35 Y N 0.172 120.201 120.300 -0.452 0.000 2.837 35 Y HA 0.385 4.940 4.550 0.009 0.000 0.356 35 Y C -1.608 173.706 175.900 -0.975 0.000 1.035 35 Y CA -3.120 54.317 58.100 -1.106 0.000 1.165 35 Y CB 0.253 38.026 38.460 -1.145 0.000 1.147 35 Y HN 0.169 nan 8.280 nan 0.000 0.628 36 P HA -0.216 nan 4.420 nan 0.000 0.220 36 P C 1.223 178.523 177.300 0.001 0.000 1.144 36 P CA 1.651 64.682 63.100 -0.115 0.000 0.800 36 P CB -0.079 31.630 31.700 0.015 0.000 0.772 37 W N 1.028 122.373 121.300 0.076 0.000 2.421 37 W HA -0.098 4.567 4.660 0.009 0.000 0.270 37 W C 1.614 178.142 176.519 0.016 0.000 1.233 37 W CA 1.540 58.900 57.345 0.025 0.000 1.226 37 W CB -2.486 26.987 29.460 0.021 0.000 1.121 37 W HN -0.026 nan 8.180 nan 0.000 0.579 38 T N -1.624 112.864 114.554 -0.110 0.000 3.072 38 T HA -0.124 4.232 4.350 0.009 0.000 0.266 38 T C 1.499 176.316 174.700 0.195 0.000 1.127 38 T CA 1.333 63.494 62.100 0.103 0.000 1.107 38 T CB -0.490 68.428 68.868 0.083 0.000 0.910 38 T HN 0.472 nan 8.240 nan 0.000 0.513 39 Q N 1.106 120.966 119.800 0.099 0.000 2.291 39 Q HA -0.090 4.255 4.340 0.009 0.000 0.206 39 Q C 2.549 178.539 176.000 -0.018 0.000 0.976 39 Q CA 1.123 57.006 55.803 0.134 0.000 0.875 39 Q CB -0.330 28.450 28.738 0.069 0.000 0.927 39 Q HN 0.749 nan 8.270 nan 0.000 0.450 40 R N 0.230 120.610 120.500 -0.201 0.000 2.185 40 R HA -0.174 4.171 4.340 0.009 0.000 0.247 40 R C 0.887 176.798 176.300 -0.648 0.000 1.159 40 R CA 1.580 57.416 56.100 -0.441 0.000 0.988 40 R CB -0.450 29.509 30.300 -0.569 0.000 0.871 40 R HN 0.225 nan 8.270 nan 0.000 0.458 41 F N -0.620 119.115 119.950 -0.359 0.000 2.765 41 F HA 0.258 4.789 4.527 0.007 0.000 0.302 41 F C 0.425 175.574 175.800 -1.084 0.000 1.111 41 F CA -0.106 57.450 58.000 -0.740 0.000 1.359 41 F CB 0.321 38.720 39.000 -1.001 0.000 1.097 41 F HN -0.119 nan 8.300 nan 0.000 0.577 42 F N -0.463 119.351 119.950 -0.226 0.000 2.835 42 F HA 0.287 4.819 4.527 0.008 0.000 0.342 42 F C 1.461 177.111 175.800 -0.251 0.000 1.202 42 F CA -0.755 56.900 58.000 -0.576 0.000 1.240 42 F CB -0.229 38.276 39.000 -0.826 0.000 1.005 42 F HN -0.188 nan 8.300 nan 0.000 0.507 43 E N 0.304 120.484 120.200 -0.032 0.000 2.160 43 E HA -0.176 4.179 4.350 0.009 0.000 0.195 43 E C 2.179 178.853 176.600 0.123 0.000 0.991 43 E CA 1.645 58.068 56.400 0.038 0.000 0.810 43 E CB -0.154 29.548 29.700 0.003 0.000 0.742 43 E HN 0.394 nan 8.360 nan 0.000 0.466 44 S N -0.491 115.316 115.700 0.178 0.000 2.603 44 S HA 0.016 4.492 4.470 0.009 0.000 0.220 44 S C 1.461 176.290 174.600 0.381 0.000 0.967 44 S CA -0.146 58.198 58.200 0.240 0.000 0.920 44 S CB -0.272 63.053 63.200 0.208 0.000 0.773 44 S HN -0.004 nan 8.310 nan 0.000 0.529 45 F N 2.614 122.624 119.950 0.100 0.000 2.558 45 F HA 0.415 4.945 4.527 0.006 0.000 0.298 45 F C 1.855 177.686 175.800 0.051 0.000 1.119 45 F CA -0.037 58.013 58.000 0.083 0.000 1.451 45 F CB -0.334 38.731 39.000 0.108 0.000 1.091 45 F HN 0.546 nan 8.300 nan 0.000 0.563 46 G N -0.417 108.525 108.800 0.236 0.000 2.255 46 G HA2 -0.123 3.842 3.960 0.009 0.000 0.216 46 G HA3 -0.123 3.842 3.960 0.009 0.000 0.216 46 G C -1.418 173.546 174.900 0.107 0.000 1.307 46 G CA -0.536 44.642 45.100 0.129 0.000 1.162 46 G HN 0.049 nan 8.290 nan 0.000 0.494 47 D N 0.761 121.206 120.400 0.074 0.000 2.317 47 D HA 0.550 5.195 4.640 0.009 0.000 0.252 47 D C 1.109 177.444 176.300 0.058 0.000 1.174 47 D CA -0.100 53.933 54.000 0.054 0.000 0.866 47 D CB 0.584 41.405 40.800 0.035 0.000 1.127 47 D HN 0.425 nan 8.370 nan 0.000 0.467 48 L N 2.981 124.236 121.223 0.054 0.000 3.229 48 L HA 0.072 4.418 4.340 0.009 0.000 0.286 48 L C 1.928 178.813 176.870 0.026 0.000 1.239 48 L CA -0.119 54.748 54.840 0.046 0.000 1.035 48 L CB 0.182 42.279 42.059 0.065 0.000 1.408 48 L HN 0.385 nan 8.230 nan 0.000 0.593 49 S N -0.741 114.973 115.700 0.023 0.000 2.383 49 S HA -0.090 4.386 4.470 0.009 0.000 0.229 49 S C 1.081 175.685 174.600 0.007 0.000 1.030 49 S CA 1.275 59.484 58.200 0.016 0.000 1.002 49 S CB -0.550 62.659 63.200 0.016 0.000 0.829 49 S HN 0.514 nan 8.310 nan 0.000 0.467 50 T N -3.413 111.143 114.554 0.002 0.000 2.883 50 T HA 0.585 4.940 4.350 0.009 0.000 0.296 50 T C -2.758 171.934 174.700 -0.014 0.000 1.117 50 T CA -1.866 60.230 62.100 -0.007 0.000 1.006 50 T CB 1.596 70.461 68.868 -0.005 0.000 1.191 50 T HN -0.196 nan 8.240 nan 0.000 0.508 51 P HA -0.096 nan 4.420 nan 0.000 0.216 51 P C 0.836 178.120 177.300 -0.026 0.000 1.157 51 P CA 1.306 64.386 63.100 -0.033 0.000 0.880 51 P CB -0.086 31.589 31.700 -0.041 0.000 0.791 52 D N -1.197 119.191 120.400 -0.020 0.000 2.178 52 D HA -0.111 4.534 4.640 0.009 0.000 0.201 52 D C 2.001 178.293 176.300 -0.012 0.000 0.980 52 D CA 1.457 55.447 54.000 -0.017 0.000 0.842 52 D CB -0.730 40.062 40.800 -0.014 0.000 0.948 52 D HN 0.070 nan 8.370 nan 0.000 0.472 53 A N -0.068 122.747 122.820 -0.007 0.000 1.930 53 A HA -0.089 4.236 4.320 0.009 0.000 0.217 53 A C 2.385 179.971 177.584 0.004 0.000 1.175 53 A CA 0.942 52.979 52.037 0.001 0.000 0.627 53 A CB -0.575 18.428 19.000 0.007 0.000 0.815 53 A HN 0.136 nan 8.150 nan 0.000 0.443 54 V N 0.176 120.089 119.914 -0.002 0.000 2.244 54 V HA -0.259 3.867 4.120 0.009 0.000 0.244 54 V C 2.700 178.789 176.094 -0.009 0.000 1.042 54 V CA 1.991 64.290 62.300 -0.001 0.000 1.006 54 V CB -0.665 31.148 31.823 -0.017 0.000 0.641 54 V HN 0.494 nan 8.190 nan 0.000 0.446 55 M N 0.661 120.249 119.600 -0.021 0.000 2.108 55 M HA -0.101 4.385 4.480 0.009 0.000 0.261 55 M C 1.984 178.271 176.300 -0.022 0.000 1.066 55 M CA 2.141 57.425 55.300 -0.026 0.000 1.107 55 M CB -1.672 30.909 32.600 -0.032 0.000 1.356 55 M HN 0.450 nan 8.290 nan 0.000 0.406 56 G N 0.334 109.123 108.800 -0.017 0.000 3.371 56 G HA2 -0.036 3.929 3.960 0.009 0.000 0.248 56 G HA3 -0.036 3.929 3.960 0.009 0.000 0.248 56 G C 0.318 175.208 174.900 -0.017 0.000 1.161 56 G CA -0.304 44.786 45.100 -0.018 0.000 0.796 56 G HN 0.388 nan 8.290 nan 0.000 0.539 57 N N 1.603 120.296 118.700 -0.012 0.000 2.411 57 N HA 0.125 4.871 4.740 0.009 0.000 0.259 57 N C -0.890 174.597 175.510 -0.037 0.000 1.103 57 N CA -1.859 51.184 53.050 -0.012 0.000 0.954 57 N CB 2.224 40.721 38.487 0.017 0.000 1.085 57 N HN -0.040 nan 8.380 nan 0.000 0.485 58 P HA -0.180 nan 4.420 nan 0.000 0.216 58 P C 0.560 177.782 177.300 -0.130 0.000 1.150 58 P CA 1.502 64.558 63.100 -0.073 0.000 0.843 58 P CB 0.468 32.129 31.700 -0.066 0.000 0.787 59 K N -0.488 119.780 120.400 -0.219 0.000 2.217 59 K HA -0.005 4.321 4.320 0.009 0.000 0.202 59 K C 2.188 178.533 176.600 -0.425 0.000 1.051 59 K CA 0.736 56.719 56.287 -0.506 0.000 0.952 59 K CB -0.421 31.523 32.500 -0.927 0.000 0.736 59 K HN 0.039 nan 8.250 nan 0.000 0.453 60 V N 2.165 122.004 119.914 -0.126 0.000 2.270 60 V HA -0.248 3.877 4.120 0.009 0.000 0.245 60 V C 2.081 178.196 176.094 0.034 0.000 1.043 60 V CA 1.677 64.021 62.300 0.075 0.000 1.014 60 V CB -0.382 31.486 31.823 0.076 0.000 0.645 60 V HN 0.283 nan 8.190 nan 0.000 0.447 61 K N 0.489 120.881 120.400 -0.014 0.000 2.044 61 K HA -0.216 4.110 4.320 0.009 0.000 0.210 61 K C 2.313 178.910 176.600 -0.004 0.000 1.049 61 K CA 1.679 57.956 56.287 -0.016 0.000 0.927 61 K CB -0.535 31.947 32.500 -0.030 0.000 0.713 61 K HN 0.477 nan 8.250 nan 0.000 0.443 62 A N 1.177 123.987 122.820 -0.016 0.000 1.883 62 A HA -0.239 4.087 4.320 0.009 0.000 0.217 62 A C 2.020 179.648 177.584 0.073 0.000 1.186 62 A CA 1.942 53.983 52.037 0.007 0.000 0.624 62 A CB -0.792 18.186 19.000 -0.036 0.000 0.822 62 A HN 0.373 nan 8.150 nan 0.000 0.444 63 H N -0.478 118.611 119.070 0.031 0.000 2.389 63 H HA 0.027 4.589 4.556 0.010 0.000 0.299 63 H C 2.190 177.588 175.328 0.118 0.000 1.081 63 H CA 1.564 57.699 56.048 0.145 0.000 1.345 63 H CB -0.567 29.400 29.762 0.341 0.000 1.393 63 H HN 0.355 nan 8.280 nan 0.000 0.520 64 G N 0.832 109.652 108.800 0.034 0.000 2.446 64 G HA2 -0.359 3.607 3.960 0.009 0.000 0.217 64 G HA3 -0.359 3.607 3.960 0.009 0.000 0.217 64 G C 1.649 176.528 174.900 -0.035 0.000 1.168 64 G CA 1.246 46.331 45.100 -0.024 0.000 0.771 64 G HN 0.624 nan 8.290 nan 0.000 0.551 65 K N 0.487 120.878 120.400 -0.014 0.000 2.057 65 K HA -0.008 4.318 4.320 0.009 0.000 0.207 65 K C 2.279 178.889 176.600 0.018 0.000 1.049 65 K CA 1.427 57.718 56.287 0.006 0.000 0.931 65 K CB -0.277 32.228 32.500 0.008 0.000 0.714 65 K HN 0.199 nan 8.250 nan 0.000 0.440 66 K N 0.860 121.251 120.400 -0.015 0.000 2.026 66 K HA -0.097 4.229 4.320 0.009 0.000 0.208 66 K C 2.185 178.788 176.600 0.005 0.000 1.048 66 K CA 1.641 57.927 56.287 -0.001 0.000 0.929 66 K CB -0.237 32.245 32.500 -0.031 0.000 0.713 66 K HN 0.015 nan 8.250 nan 0.000 0.439 67 V N 1.399 121.258 119.914 -0.092 0.000 2.343 67 V HA -0.228 3.898 4.120 0.009 0.000 0.247 67 V C 2.196 178.362 176.094 0.119 0.000 1.051 67 V CA 1.490 63.785 62.300 -0.008 0.000 1.036 67 V CB -0.268 31.501 31.823 -0.091 0.000 0.654 67 V HN 0.220 nan 8.190 nan 0.000 0.451 68 L N 0.424 121.715 121.223 0.114 0.000 2.156 68 L HA 0.032 4.378 4.340 0.009 0.000 0.208 68 L C 2.445 179.521 176.870 0.342 0.000 1.095 68 L CA 1.828 56.809 54.840 0.236 0.000 0.770 68 L CB -0.968 41.196 42.059 0.175 0.000 0.914 68 L HN 0.358 nan 8.230 nan 0.000 0.439 69 G N -1.162 107.774 108.800 0.226 0.000 2.418 69 G HA2 -0.258 3.708 3.960 0.009 0.000 0.217 69 G HA3 -0.258 3.708 3.960 0.009 0.000 0.217 69 G C 1.698 176.735 174.900 0.229 0.000 1.158 69 G CA 0.734 45.967 45.100 0.220 0.000 0.771 69 G HN 0.482 nan 8.290 nan 0.000 0.545 70 A N 0.452 123.402 122.820 0.217 0.000 1.902 70 A HA 0.062 4.387 4.320 0.009 0.000 0.217 70 A C 2.169 179.945 177.584 0.320 0.000 1.181 70 A CA 1.560 53.736 52.037 0.232 0.000 0.623 70 A CB -0.591 18.558 19.000 0.248 0.000 0.818 70 A HN 0.425 nan 8.150 nan 0.000 0.443 71 F N 1.702 121.769 119.950 0.195 0.000 2.126 71 F HA -0.206 4.327 4.527 0.008 0.000 0.299 71 F C 2.466 178.308 175.800 0.070 0.000 1.096 71 F CA 1.947 60.037 58.000 0.150 0.000 1.255 71 F CB -0.280 38.760 39.000 0.066 0.000 0.997 71 F HN 0.212 nan 8.300 nan 0.000 0.479 72 S N 0.274 116.166 115.700 0.319 0.000 2.368 72 S HA -0.202 4.274 4.470 0.009 0.000 0.225 72 S C 1.490 176.094 174.600 0.007 0.000 1.030 72 S CA 1.408 59.721 58.200 0.189 0.000 0.999 72 S CB -0.525 63.015 63.200 0.567 0.000 0.844 72 S HN 0.486 nan 8.310 nan 0.000 0.459 73 D N 1.382 121.809 120.400 0.046 0.000 2.219 73 D HA -0.018 4.628 4.640 0.009 0.000 0.205 73 D C 2.039 178.296 176.300 -0.071 0.000 0.970 73 D CA 1.019 55.019 54.000 -0.001 0.000 0.851 73 D CB -0.749 40.047 40.800 -0.006 0.000 0.943 73 D HN 0.497 nan 8.370 nan 0.000 0.488 74 G N 0.797 109.499 108.800 -0.162 0.000 2.422 74 G HA2 -0.154 3.811 3.960 0.009 0.000 0.218 74 G HA3 -0.154 3.811 3.960 0.009 0.000 0.218 74 G C 1.718 176.487 174.900 -0.218 0.000 1.140 74 G CA 0.046 45.024 45.100 -0.203 0.000 0.775 74 G HN 0.254 nan 8.290 nan 0.000 0.545 75 L N 0.577 121.596 121.223 -0.339 0.000 2.275 75 L HA 0.031 4.377 4.340 0.009 0.000 0.215 75 L C 3.075 179.805 176.870 -0.233 0.000 1.119 75 L CA 0.757 55.382 54.840 -0.359 0.000 0.790 75 L CB -0.114 41.644 42.059 -0.503 0.000 0.919 75 L HN 0.294 nan 8.230 nan 0.000 0.443 76 A N -1.606 121.101 122.820 -0.187 0.000 2.208 76 A HA -0.046 4.279 4.320 0.009 0.000 0.209 76 A C 0.719 177.968 177.584 -0.559 0.000 1.161 76 A CA 0.568 52.441 52.037 -0.273 0.000 0.782 76 A CB -0.477 18.409 19.000 -0.190 0.000 0.816 76 A HN 0.484 nan 8.150 nan 0.000 0.477 77 H N -1.130 117.844 119.070 -0.160 0.000 2.676 77 H HA 0.284 4.846 4.556 0.010 0.000 0.238 77 H C 0.697 175.940 175.328 -0.142 0.000 1.276 77 H CA -0.557 55.400 56.048 -0.152 0.000 0.983 77 H CB 0.506 30.153 29.762 -0.191 0.000 2.000 77 H HN 0.145 nan 8.280 nan 0.000 0.584 78 L N 0.518 121.676 121.223 -0.109 0.000 2.187 78 L HA -0.158 4.188 4.340 0.009 0.000 0.213 78 L C 1.259 178.090 176.870 -0.064 0.000 1.100 78 L CA 1.530 56.307 54.840 -0.104 0.000 0.765 78 L CB -0.388 41.584 42.059 -0.145 0.000 0.904 78 L HN 0.459 nan 8.230 nan 0.000 0.437 79 D N -1.034 119.335 120.400 -0.051 0.000 2.269 79 D HA -0.070 4.575 4.640 0.009 0.000 0.208 79 D C 0.874 177.166 176.300 -0.013 0.000 0.963 79 D CA 0.704 54.688 54.000 -0.028 0.000 0.864 79 D CB 0.075 40.858 40.800 -0.029 0.000 0.936 79 D HN 0.171 nan 8.370 nan 0.000 0.505 80 N N 0.027 118.726 118.700 -0.002 0.000 2.673 80 N HA 0.112 4.858 4.740 0.009 0.000 0.265 80 N C 0.759 176.249 175.510 -0.033 0.000 1.709 80 N CA -0.065 52.973 53.050 -0.019 0.000 0.792 80 N CB 0.060 38.533 38.487 -0.023 0.000 1.286 80 N HN -0.073 nan 8.380 nan 0.000 0.506 81 L N 0.325 121.542 121.223 -0.009 0.000 2.042 81 L HA -0.151 4.195 4.340 0.009 0.000 0.210 81 L C 2.143 179.055 176.870 0.070 0.000 1.076 81 L CA 1.162 56.038 54.840 0.060 0.000 0.749 81 L CB -0.115 41.995 42.059 0.086 0.000 0.893 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 K N 0.105 120.495 120.400 -0.016 0.000 2.001 82 K HA -0.186 4.140 4.320 0.009 0.000 0.214 82 K C 2.017 178.591 176.600 -0.043 0.000 1.050 82 K CA 1.814 58.057 56.287 -0.074 0.000 0.934 82 K CB -0.582 31.784 32.500 -0.223 0.000 0.718 82 K HN 0.382 nan 8.250 nan 0.000 0.443 83 G N -0.976 107.782 108.800 -0.071 0.000 2.448 83 G HA2 -0.167 3.799 3.960 0.009 0.000 0.218 83 G HA3 -0.167 3.799 3.960 0.009 0.000 0.218 83 G C 1.363 176.173 174.900 -0.149 0.000 1.135 83 G CA 1.121 46.173 45.100 -0.080 0.000 0.784 83 G HN 0.277 nan 8.290 nan 0.000 0.543 84 T N 0.878 115.290 114.554 -0.237 0.000 2.777 84 T HA -0.045 4.311 4.350 0.009 0.000 0.266 84 T C 1.500 175.880 174.700 -0.532 0.000 1.040 84 T CA 0.726 62.540 62.100 -0.476 0.000 1.141 84 T CB -0.239 68.254 68.868 -0.624 0.000 0.868 84 T HN 0.216 nan 8.240 nan 0.000 0.444 85 F N 0.798 120.687 119.950 -0.102 0.000 2.660 85 F HA 0.542 5.074 4.527 0.008 0.000 0.302 85 F C 1.980 177.760 175.800 -0.032 0.000 1.103 85 F CA -1.023 56.929 58.000 -0.079 0.000 1.340 85 F CB -0.635 38.298 39.000 -0.112 0.000 1.048 85 F HN 0.087 nan 8.300 nan 0.000 0.551 86 A N -0.082 122.796 122.820 0.097 0.000 1.883 86 A HA -0.202 4.123 4.320 0.009 0.000 0.217 86 A C 2.332 179.974 177.584 0.097 0.000 1.186 86 A CA 2.587 54.685 52.037 0.101 0.000 0.624 86 A CB -1.085 17.948 19.000 0.055 0.000 0.822 86 A HN 0.311 nan 8.150 nan 0.000 0.444 87 T N 0.469 115.062 114.554 0.065 0.000 2.737 87 T HA -0.047 4.309 4.350 0.009 0.000 0.265 87 T C 1.819 176.586 174.700 0.111 0.000 1.038 87 T CA 1.394 63.534 62.100 0.067 0.000 1.144 87 T CB -0.379 68.508 68.868 0.032 0.000 0.866 87 T HN 0.358 nan 8.240 nan 0.000 0.434 88 L N 0.912 122.232 121.223 0.162 0.000 2.131 88 L HA -0.097 4.248 4.340 0.009 0.000 0.210 88 L C 2.884 179.932 176.870 0.297 0.000 1.092 88 L CA 0.919 55.914 54.840 0.257 0.000 0.759 88 L CB -0.684 41.556 42.059 0.301 0.000 0.903 88 L HN 0.296 nan 8.230 nan 0.000 0.435 89 S N -0.040 115.779 115.700 0.200 0.000 2.359 89 S HA -0.282 4.193 4.470 0.009 0.000 0.224 89 S C 1.963 176.637 174.600 0.122 0.000 1.035 89 S CA 1.932 60.246 58.200 0.189 0.000 1.018 89 S CB -0.115 63.196 63.200 0.185 0.000 0.876 89 S HN 0.486 nan 8.310 nan 0.000 0.448 90 E N -0.121 120.133 120.200 0.089 0.000 2.077 90 E HA -0.179 4.177 4.350 0.009 0.000 0.193 90 E C 2.135 178.744 176.600 0.015 0.000 0.989 90 E CA 1.335 57.759 56.400 0.040 0.000 0.800 90 E CB -0.294 29.444 29.700 0.064 0.000 0.746 90 E HN 0.485 nan 8.360 nan 0.000 0.452 91 L N 0.565 121.818 121.223 0.050 0.000 2.012 91 L HA -0.195 4.150 4.340 0.009 0.000 0.210 91 L C 1.994 178.806 176.870 -0.097 0.000 1.073 91 L CA 2.164 56.990 54.840 -0.024 0.000 0.748 91 L CB -0.541 41.513 42.059 -0.009 0.000 0.891 91 L HN 0.197 nan 8.230 nan 0.000 0.431 92 H N -0.860 118.219 119.070 0.015 0.000 2.389 92 H HA 0.042 4.605 4.556 0.013 0.000 0.299 92 H C 2.107 177.394 175.328 -0.068 0.000 1.081 92 H CA 1.456 57.551 56.048 0.080 0.000 1.345 92 H CB -0.245 29.739 29.762 0.370 0.000 1.393 92 H HN 0.523 nan 8.280 nan 0.000 0.520 93 A N 0.399 123.052 122.820 -0.278 0.000 1.874 93 A HA -0.107 4.218 4.320 0.009 0.000 0.214 93 A C 1.713 179.209 177.584 -0.147 0.000 1.189 93 A CA 1.651 53.272 52.037 -0.694 0.000 0.615 93 A CB -0.069 18.160 19.000 -1.285 0.000 0.830 93 A HN 0.275 nan 8.150 nan 0.000 0.443 94 D N -0.848 119.498 120.400 -0.090 0.000 2.149 94 D HA -0.045 4.600 4.640 0.009 0.000 0.206 94 D C 1.925 178.107 176.300 -0.198 0.000 0.967 94 D CA 1.374 55.357 54.000 -0.028 0.000 0.848 94 D CB -0.084 40.720 40.800 0.007 0.000 0.998 94 D HN 0.514 nan 8.370 nan 0.000 0.474 95 K N 0.224 120.457 120.400 -0.278 0.000 2.141 95 K HA 0.115 4.441 4.320 0.009 0.000 0.202 95 K C 2.049 178.313 176.600 -0.560 0.000 1.045 95 K CA 0.213 56.289 56.287 -0.352 0.000 0.971 95 K CB 0.218 32.608 32.500 -0.183 0.000 0.795 95 K HN 0.011 nan 8.250 nan 0.000 0.459 96 L N -0.189 120.771 121.223 -0.437 0.000 2.375 96 L HA 0.101 4.447 4.340 0.009 0.000 0.215 96 L C -0.280 176.480 176.870 -0.183 0.000 1.108 96 L CA 0.237 54.897 54.840 -0.300 0.000 0.830 96 L CB -0.422 41.476 42.059 -0.267 0.000 0.959 96 L HN 0.354 nan 8.230 nan 0.000 0.457 97 H N -1.305 117.790 119.070 0.043 0.000 2.677 97 H HA -0.109 4.452 4.556 0.009 0.000 0.321 97 H C -0.585 174.829 175.328 0.144 0.000 1.171 97 H CA -0.339 55.776 56.048 0.111 0.000 1.139 97 H CB -1.851 27.984 29.762 0.121 0.000 1.515 97 H HN 0.032 nan 8.280 nan 0.000 0.423 98 V N 1.279 121.266 119.914 0.121 0.000 2.350 98 V HA 0.064 4.190 4.120 0.009 0.000 0.276 98 V C 0.721 176.775 176.094 -0.066 0.000 1.028 98 V CA -0.624 61.538 62.300 -0.230 0.000 0.860 98 V CB 1.529 33.104 31.823 -0.414 0.000 0.990 98 V HN 0.442 nan 8.190 nan 0.000 0.453 99 D N 7.987 128.358 120.400 -0.048 0.000 2.487 99 D HA 0.056 4.702 4.640 0.009 0.000 0.243 99 D C -1.454 174.534 176.300 -0.520 0.000 1.154 99 D CA -1.544 52.376 54.000 -0.133 0.000 0.876 99 D CB 1.796 42.598 40.800 0.003 0.000 1.161 99 D HN 0.243 nan 8.370 nan 0.000 0.478 100 P HA -0.123 nan 4.420 nan 0.000 0.225 100 P C 0.964 177.905 177.300 -0.599 0.000 1.148 100 P CA 0.655 63.194 63.100 -0.934 0.000 0.779 100 P CB 0.281 31.550 31.700 -0.718 0.000 0.780 101 E N 0.755 120.742 120.200 -0.356 0.000 2.130 101 E HA -0.215 4.140 4.350 0.009 0.000 0.196 101 E C 1.795 178.274 176.600 -0.202 0.000 0.998 101 E CA 1.428 57.712 56.400 -0.193 0.000 0.806 101 E CB -1.023 28.620 29.700 -0.095 0.000 0.738 101 E HN 0.150 nan 8.360 nan 0.000 0.459 102 N N -0.466 118.051 118.700 -0.305 0.000 2.223 102 N HA -0.147 4.599 4.740 0.009 0.000 0.185 102 N C 1.405 176.832 175.510 -0.139 0.000 1.016 102 N CA 1.141 54.065 53.050 -0.212 0.000 0.863 102 N CB -0.280 38.044 38.487 -0.272 0.000 0.983 102 N HN 0.243 nan 8.380 nan 0.000 0.429 103 F N 1.538 121.441 119.950 -0.079 0.000 2.186 103 F HA -0.039 4.492 4.527 0.008 0.000 0.299 103 F C 2.282 178.044 175.800 -0.064 0.000 1.090 103 F CA 0.700 58.644 58.000 -0.093 0.000 1.307 103 F CB -0.591 38.321 39.000 -0.147 0.000 1.019 103 F HN -0.097 nan 8.300 nan 0.000 0.489 104 R N 0.400 120.946 120.500 0.076 0.000 2.066 104 R HA -0.044 4.302 4.340 0.009 0.000 0.232 104 R C 2.282 178.585 176.300 0.006 0.000 1.131 104 R CA 0.915 57.035 56.100 0.033 0.000 0.955 104 R CB -1.163 29.134 30.300 -0.005 0.000 0.851 104 R HN 0.252 nan 8.270 nan 0.000 0.432 105 L N 0.040 121.230 121.223 -0.055 0.000 1.989 105 L HA -0.193 4.153 4.340 0.009 0.000 0.211 105 L C 2.229 179.106 176.870 0.012 0.000 1.071 105 L CA 1.105 55.870 54.840 -0.126 0.000 0.749 105 L CB -0.726 41.135 42.059 -0.331 0.000 0.890 105 L HN 0.154 nan 8.230 nan 0.000 0.431 106 L N 0.557 121.809 121.223 0.048 0.000 1.990 106 L HA -0.141 4.205 4.340 0.009 0.000 0.213 106 L C 2.430 179.327 176.870 0.046 0.000 1.072 106 L CA 2.296 57.177 54.840 0.069 0.000 0.755 106 L CB -1.223 40.894 42.059 0.097 0.000 0.889 106 L HN 0.193 nan 8.230 nan 0.000 0.432 107 G N -0.760 108.074 108.800 0.058 0.000 2.513 107 G HA2 -0.374 3.591 3.960 0.009 0.000 0.219 107 G HA3 -0.374 3.591 3.960 0.009 0.000 0.219 107 G C 1.474 176.420 174.900 0.076 0.000 1.160 107 G CA 1.095 46.234 45.100 0.065 0.000 0.767 107 G HN 0.485 nan 8.290 nan 0.000 0.571 108 N N 0.143 118.892 118.700 0.081 0.000 2.142 108 N HA -0.074 4.672 4.740 0.009 0.000 0.186 108 N C 2.366 177.933 175.510 0.095 0.000 1.023 108 N CA 1.061 54.172 53.050 0.101 0.000 0.852 108 N CB -0.588 37.963 38.487 0.106 0.000 0.998 108 N HN 0.195 nan 8.380 nan 0.000 0.424 109 V N 1.438 121.410 119.914 0.097 0.000 2.343 109 V HA -0.174 3.951 4.120 0.009 0.000 0.247 109 V C 2.345 178.443 176.094 0.006 0.000 1.051 109 V CA 1.036 63.374 62.300 0.064 0.000 1.036 109 V CB -0.503 31.370 31.823 0.083 0.000 0.654 109 V HN 0.207 nan 8.190 nan 0.000 0.451 110 L N -0.012 121.205 121.223 -0.009 0.000 2.046 110 L HA -0.107 4.238 4.340 0.009 0.000 0.208 110 L C 2.360 179.196 176.870 -0.057 0.000 1.077 110 L CA 1.845 56.651 54.840 -0.056 0.000 0.747 110 L CB -0.597 41.395 42.059 -0.112 0.000 0.896 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N 0.313 120.236 119.914 0.015 0.000 2.332 111 V HA -0.256 3.870 4.120 0.009 0.000 0.248 111 V C 2.646 178.686 176.094 -0.090 0.000 1.055 111 V CA 1.844 64.166 62.300 0.037 0.000 1.038 111 V CB -1.723 30.222 31.823 0.203 0.000 0.651 111 V HN 0.650 nan 8.190 nan 0.000 0.450 112 G N -0.216 108.564 108.800 -0.034 0.000 2.491 112 G HA2 -0.243 3.723 3.960 0.009 0.000 0.218 112 G HA3 -0.243 3.723 3.960 0.009 0.000 0.218 112 G C 1.687 176.530 174.900 -0.096 0.000 1.180 112 G CA 1.329 46.401 45.100 -0.046 0.000 0.774 112 G HN 0.381 nan 8.290 nan 0.000 0.562 113 V N 0.921 120.780 119.914 -0.093 0.000 2.407 113 V HA -0.119 4.007 4.120 0.009 0.000 0.248 113 V C 2.924 178.950 176.094 -0.114 0.000 1.055 113 V CA 1.457 63.716 62.300 -0.068 0.000 1.049 113 V CB -0.368 31.407 31.823 -0.079 0.000 0.662 113 V HN 0.346 nan 8.190 nan 0.000 0.455 114 L N -0.170 120.903 121.223 -0.250 0.000 2.093 114 L HA -0.126 4.220 4.340 0.009 0.000 0.208 114 L C 2.721 179.254 176.870 -0.563 0.000 1.085 114 L CA 1.421 56.062 54.840 -0.333 0.000 0.755 114 L CB -0.778 40.955 42.059 -0.543 0.000 0.904 114 L HN 0.365 nan 8.230 nan 0.000 0.435 115 A N -0.893 121.468 122.820 -0.765 0.000 1.877 115 A HA -0.278 4.048 4.320 0.009 0.000 0.216 115 A C 2.271 179.817 177.584 -0.063 0.000 1.186 115 A CA 1.670 53.476 52.037 -0.385 0.000 0.620 115 A CB -0.968 17.974 19.000 -0.097 0.000 0.822 115 A HN 0.498 nan 8.150 nan 0.000 0.443 116 H N -1.950 117.034 119.070 -0.143 0.000 2.353 116 H HA -0.221 4.341 4.556 0.009 0.000 0.300 116 H C 2.182 177.434 175.328 -0.128 0.000 1.090 116 H CA 2.174 58.163 56.048 -0.098 0.000 1.327 116 H CB -0.111 29.598 29.762 -0.090 0.000 1.383 116 H HN 0.715 nan 8.280 nan 0.000 0.508 117 H N -0.436 118.434 119.070 -0.335 0.000 2.299 117 H HA -0.110 4.452 4.556 0.010 0.000 0.302 117 H C 1.683 176.634 175.328 -0.627 0.000 1.078 117 H CA 2.272 57.976 56.048 -0.574 0.000 1.323 117 H CB -0.290 29.051 29.762 -0.702 0.000 1.381 117 H HN 0.231 nan 8.280 nan 0.000 0.498 118 F N -0.117 119.734 119.950 -0.166 0.000 2.664 118 F HA 0.201 4.734 4.527 0.009 0.000 0.296 118 F C 2.056 177.826 175.800 -0.050 0.000 1.125 118 F CA 0.678 58.615 58.000 -0.105 0.000 1.444 118 F CB -0.295 38.727 39.000 0.037 0.000 1.114 118 F HN 0.488 nan 8.300 nan 0.000 0.576 119 G N 1.565 110.410 108.800 0.075 0.000 2.611 119 G HA2 -0.434 3.531 3.960 0.009 0.000 0.301 119 G HA3 -0.434 3.531 3.960 0.009 0.000 0.301 119 G C 1.206 176.200 174.900 0.157 0.000 1.233 119 G CA 0.643 45.787 45.100 0.073 0.000 0.993 119 G HN 0.422 nan 8.290 nan 0.000 0.553 120 K N 1.086 121.550 120.400 0.107 0.000 2.360 120 K HA 0.049 4.375 4.320 0.009 0.000 0.201 120 K C 2.109 178.782 176.600 0.121 0.000 1.046 120 K CA 1.777 58.127 56.287 0.105 0.000 0.945 120 K CB -0.051 32.487 32.500 0.063 0.000 0.750 120 K HN 0.653 nan 8.250 nan 0.000 0.464 121 E N 0.963 121.254 120.200 0.152 0.000 2.274 121 E HA -0.144 4.212 4.350 0.009 0.000 0.194 121 E C -0.124 176.576 176.600 0.167 0.000 0.996 121 E CA 0.246 56.729 56.400 0.139 0.000 0.840 121 E CB 0.043 29.835 29.700 0.153 0.000 0.772 121 E HN 0.347 nan 8.360 nan 0.000 0.491 122 F N 3.028 123.025 119.950 0.078 0.000 2.606 122 F HA 0.138 4.670 4.527 0.010 0.000 0.347 122 F C 0.214 176.053 175.800 0.065 0.000 1.207 122 F CA -0.340 57.701 58.000 0.068 0.000 1.306 122 F CB -0.392 38.674 39.000 0.110 0.000 1.657 122 F HN -0.132 nan 8.300 nan 0.000 0.606 123 T N 1.013 115.510 114.554 -0.094 0.000 2.701 123 T HA 0.182 4.537 4.350 0.009 0.000 0.303 123 T C -1.446 173.146 174.700 -0.180 0.000 1.030 123 T CA -1.266 60.783 62.100 -0.086 0.000 1.010 123 T CB 0.893 69.733 68.868 -0.047 0.000 1.007 123 T HN 0.166 nan 8.240 nan 0.000 0.532 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C -1.447 175.791 177.300 -0.103 0.000 1.157 124 P CA 1.519 64.571 63.100 -0.080 0.000 0.880 124 P CB -1.117 30.567 31.700 -0.025 0.000 0.791 125 P HA -0.076 nan 4.420 nan 0.000 0.217 125 P C 1.609 178.846 177.300 -0.106 0.000 1.151 125 P CA 0.943 63.998 63.100 -0.076 0.000 0.828 125 P CB -0.420 31.248 31.700 -0.054 0.000 0.788 126 V N 0.180 119.993 119.914 -0.169 0.000 2.358 126 V HA -0.272 3.853 4.120 0.009 0.000 0.246 126 V C 2.763 178.712 176.094 -0.243 0.000 1.047 126 V CA 1.892 64.081 62.300 -0.185 0.000 1.035 126 V CB -1.217 30.462 31.823 -0.240 0.000 0.658 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 Q N 0.234 119.720 119.800 -0.524 0.000 2.029 127 Q HA -0.305 4.041 4.340 0.009 0.000 0.209 127 Q C 2.276 178.269 176.000 -0.010 0.000 0.999 127 Q CA 2.621 58.195 55.803 -0.382 0.000 0.857 127 Q CB -0.385 28.218 28.738 -0.226 0.000 0.926 127 Q HN 0.602 nan 8.270 nan 0.000 0.415 128 A N 0.749 123.543 122.820 -0.044 0.000 1.917 128 A HA -0.219 4.106 4.320 0.009 0.000 0.219 128 A C 2.294 179.882 177.584 0.007 0.000 1.182 128 A CA 2.251 54.288 52.037 -0.001 0.000 0.633 128 A CB -1.117 17.871 19.000 -0.020 0.000 0.819 128 A HN 0.636 nan 8.150 nan 0.000 0.448 129 A N -1.931 120.876 122.820 -0.022 0.000 1.898 129 A HA -0.022 4.303 4.320 0.009 0.000 0.216 129 A C 2.089 179.615 177.584 -0.096 0.000 1.181 129 A CA 1.449 53.438 52.037 -0.081 0.000 0.620 129 A CB -0.757 18.167 19.000 -0.126 0.000 0.819 129 A HN 0.569 nan 8.150 nan 0.000 0.442 130 Y N 0.255 120.581 120.300 0.044 0.000 2.274 130 Y HA -0.205 4.350 4.550 0.009 0.000 0.290 130 Y C 2.836 178.811 175.900 0.125 0.000 1.145 130 Y CA 1.728 59.910 58.100 0.136 0.000 1.203 130 Y CB -0.031 38.597 38.460 0.280 0.000 0.984 130 Y HN 0.312 nan 8.280 nan 0.000 0.533 131 Q N 0.478 120.408 119.800 0.218 0.000 2.084 131 Q HA -0.193 4.153 4.340 0.009 0.000 0.202 131 Q C 2.035 178.091 176.000 0.093 0.000 0.978 131 Q CA 1.477 57.372 55.803 0.154 0.000 0.844 131 Q CB -0.274 28.535 28.738 0.118 0.000 0.898 131 Q HN 0.515 nan 8.270 nan 0.000 0.426 132 K N -0.067 120.360 120.400 0.045 0.000 2.057 132 K HA -0.087 4.238 4.320 0.009 0.000 0.207 132 K C 2.233 178.833 176.600 0.000 0.000 1.049 132 K CA 1.182 57.476 56.287 0.012 0.000 0.931 132 K CB -0.116 32.373 32.500 -0.018 0.000 0.714 132 K HN -0.024 nan 8.250 nan 0.000 0.440 133 V N 1.512 121.415 119.914 -0.019 0.000 2.261 133 V HA -0.244 3.881 4.120 0.009 0.000 0.246 133 V C 2.420 178.549 176.094 0.058 0.000 1.047 133 V CA 2.055 64.332 62.300 -0.040 0.000 1.015 133 V CB -0.571 31.171 31.823 -0.135 0.000 0.642 133 V HN 0.267 nan 8.190 nan 0.000 0.446 134 V N -0.758 119.259 119.914 0.171 0.000 2.515 134 V HA -0.108 4.018 4.120 0.009 0.000 0.250 134 V C 2.418 178.572 176.094 0.101 0.000 1.058 134 V CA 1.869 64.297 62.300 0.213 0.000 1.064 134 V CB -1.321 30.638 31.823 0.226 0.000 0.675 134 V HN 0.390 nan 8.190 nan 0.000 0.461 135 A N 1.277 124.139 122.820 0.070 0.000 1.930 135 A HA 0.134 4.459 4.320 0.009 0.000 0.217 135 A C 2.355 179.944 177.584 0.009 0.000 1.175 135 A CA 1.722 53.783 52.037 0.040 0.000 0.627 135 A CB -1.360 17.663 19.000 0.039 0.000 0.815 135 A HN 0.674 nan 8.150 nan 0.000 0.443 136 G N -0.354 108.442 108.800 -0.006 0.000 2.414 136 G HA2 -0.095 3.870 3.960 0.009 0.000 0.215 136 G HA3 -0.095 3.870 3.960 0.009 0.000 0.215 136 G C 1.525 176.383 174.900 -0.070 0.000 1.188 136 G CA 1.226 46.308 45.100 -0.031 0.000 0.783 136 G HN 0.281 nan 8.290 nan 0.000 0.537 137 V N 1.882 121.734 119.914 -0.105 0.000 2.255 137 V HA -0.208 3.918 4.120 0.009 0.000 0.247 137 V C 3.391 179.310 176.094 -0.290 0.000 1.051 137 V CA 2.245 64.385 62.300 -0.265 0.000 1.018 137 V CB -1.135 30.524 31.823 -0.273 0.000 0.641 137 V HN 0.484 nan 8.190 nan 0.000 0.445 138 A N -0.224 122.514 122.820 -0.137 0.000 1.917 138 A HA -0.321 4.005 4.320 0.009 0.000 0.219 138 A C 2.165 179.729 177.584 -0.033 0.000 1.182 138 A CA 2.407 54.412 52.037 -0.053 0.000 0.633 138 A CB -0.818 18.227 19.000 0.075 0.000 0.819 138 A HN 0.637 nan 8.150 nan 0.000 0.448 139 N N -0.435 118.246 118.700 -0.032 0.000 2.270 139 N HA -0.039 4.707 4.740 0.009 0.000 0.181 139 N C 1.904 177.417 175.510 0.006 0.000 1.016 139 N CA 1.049 54.101 53.050 0.004 0.000 0.870 139 N CB -0.120 38.372 38.487 0.008 0.000 0.979 139 N HN 0.463 nan 8.380 nan 0.000 0.431 140 A N 0.956 123.743 122.820 -0.056 0.000 1.968 140 A HA 0.016 4.342 4.320 0.009 0.000 0.217 140 A C 2.189 179.761 177.584 -0.021 0.000 1.169 140 A CA 0.600 52.627 52.037 -0.017 0.000 0.638 140 A CB -0.405 18.620 19.000 0.042 0.000 0.812 140 A HN 0.204 nan 8.150 nan 0.000 0.446 141 L N -1.046 120.039 121.223 -0.230 0.000 2.240 141 L HA -0.044 4.302 4.340 0.009 0.000 0.211 141 L C 2.617 179.527 176.870 0.067 0.000 1.106 141 L CA 0.761 55.414 54.840 -0.312 0.000 0.793 141 L CB -0.180 41.262 42.059 -1.029 0.000 0.927 141 L HN 0.420 nan 8.230 nan 0.000 0.446 142 A N -1.787 121.103 122.820 0.116 0.000 2.251 142 A HA -0.138 4.188 4.320 0.009 0.000 0.209 142 A C 1.785 179.524 177.584 0.258 0.000 1.187 142 A CA 0.333 52.446 52.037 0.127 0.000 0.823 142 A CB -0.620 18.362 19.000 -0.030 0.000 0.846 142 A HN 0.412 nan 8.150 nan 0.000 0.486 143 H N 0.597 119.757 119.070 0.150 0.000 2.389 143 H HA 0.029 4.591 4.556 0.009 0.000 0.299 143 H C 1.312 176.704 175.328 0.107 0.000 1.081 143 H CA 1.744 57.855 56.048 0.105 0.000 1.345 143 H CB 0.254 30.058 29.762 0.069 0.000 1.393 143 H HN 0.182 nan 8.280 nan 0.000 0.520 144 K N 0.519 120.981 120.400 0.104 0.000 2.458 144 K HA -0.005 4.321 4.320 0.009 0.000 0.194 144 K C -0.647 175.723 176.600 -0.383 0.000 1.024 144 K CA -0.094 56.136 56.287 -0.095 0.000 1.108 144 K CB -0.055 32.440 32.500 -0.010 0.000 0.846 144 K HN 0.320 nan 8.250 nan 0.000 0.518 145 Y N 2.373 122.456 120.300 -0.362 0.000 2.442 145 Y HA 0.002 4.559 4.550 0.011 0.000 0.330 145 Y C 1.349 176.953 175.900 -0.494 0.000 1.129 145 Y CA -0.038 57.762 58.100 -0.500 0.000 1.365 145 Y CB 0.263 38.620 38.460 -0.171 0.000 1.233 145 Y HN 0.154 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.118 119.070 0.080 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.072 56.048 0.040 0.000 1.023 146 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496