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 1hbb_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 1.524 120.566 119.070 -0.047 0.000 2.672 2 H HA 0.513 5.071 4.556 0.002 0.000 0.262 2 H C -0.868 174.433 175.328 -0.046 0.000 1.577 2 H CA -0.134 55.889 56.048 -0.040 0.000 1.183 2 H CB -0.297 29.448 29.762 -0.030 0.000 1.546 2 H HN 0.271 nan 8.280 nan 0.000 0.502 3 L N 1.530 122.644 121.223 -0.182 0.000 2.326 3 L HA 0.137 4.479 4.340 0.003 0.000 0.278 3 L C 0.895 177.616 176.870 -0.249 0.000 1.092 3 L CA -0.278 54.435 54.840 -0.213 0.000 0.810 3 L CB 1.684 43.649 42.059 -0.157 0.000 1.153 3 L HN 0.227 nan 8.230 nan 0.000 0.439 4 T N 4.080 118.486 114.554 -0.246 0.000 2.904 4 T HA 0.141 4.493 4.350 0.003 0.000 0.290 4 T C -1.603 173.020 174.700 -0.129 0.000 1.018 4 T CA -1.091 60.893 62.100 -0.193 0.000 1.075 4 T CB 1.541 70.307 68.868 -0.170 0.000 0.986 4 T HN 0.401 nan 8.240 nan 0.000 0.523 5 P HA -0.165 nan 4.420 nan 0.000 0.216 5 P C 1.315 178.574 177.300 -0.069 0.000 1.154 5 P CA 1.113 64.167 63.100 -0.075 0.000 0.865 5 P CB 0.195 31.860 31.700 -0.058 0.000 0.789 6 E N -0.106 120.054 120.200 -0.066 0.000 2.152 6 E HA -0.151 4.201 4.350 0.003 0.000 0.192 6 E C 1.817 178.379 176.600 -0.064 0.000 0.983 6 E CA 1.122 57.490 56.400 -0.054 0.000 0.818 6 E CB -1.068 28.604 29.700 -0.046 0.000 0.758 6 E HN 0.464 nan 8.360 nan 0.000 0.467 7 E N 1.023 121.171 120.200 -0.087 0.000 2.112 7 E HA -0.051 4.301 4.350 0.003 0.000 0.190 7 E C 1.946 178.475 176.600 -0.118 0.000 0.979 7 E CA 0.616 56.955 56.400 -0.101 0.000 0.814 7 E CB -0.035 29.592 29.700 -0.123 0.000 0.762 7 E HN 0.177 nan 8.360 nan 0.000 0.460 8 K N 0.840 121.170 120.400 -0.117 0.000 2.057 8 K HA -0.138 4.184 4.320 0.003 0.000 0.207 8 K C 2.448 178.993 176.600 -0.091 0.000 1.049 8 K CA 1.593 57.808 56.287 -0.120 0.000 0.931 8 K CB -0.174 32.263 32.500 -0.105 0.000 0.714 8 K HN 0.016 nan 8.250 nan 0.000 0.440 9 S N 0.670 116.332 115.700 -0.063 0.000 2.383 9 S HA -0.088 4.384 4.470 0.003 0.000 0.227 9 S C 2.210 176.803 174.600 -0.012 0.000 1.026 9 S CA 0.990 59.170 58.200 -0.033 0.000 0.981 9 S CB -0.193 62.991 63.200 -0.027 0.000 0.818 9 S HN 0.276 nan 8.310 nan 0.000 0.472 10 A N 1.184 123.993 122.820 -0.018 0.000 1.930 10 A HA 0.114 4.436 4.320 0.003 0.000 0.217 10 A C 2.407 180.036 177.584 0.075 0.000 1.175 10 A CA 1.547 53.595 52.037 0.019 0.000 0.627 10 A CB -1.082 17.922 19.000 0.006 0.000 0.815 10 A HN 0.470 nan 8.150 nan 0.000 0.443 11 V N -0.666 119.232 119.914 -0.027 0.000 2.237 11 V HA -0.240 3.882 4.120 0.003 0.000 0.245 11 V C 2.739 178.905 176.094 0.120 0.000 1.046 11 V CA 2.551 64.776 62.300 -0.125 0.000 1.007 11 V CB -1.259 30.290 31.823 -0.456 0.000 0.638 11 V HN 0.579 nan 8.190 nan 0.000 0.445 12 T N 0.223 114.799 114.554 0.036 0.000 2.624 12 T HA -0.275 4.077 4.350 0.003 0.000 0.268 12 T C 1.926 176.720 174.700 0.157 0.000 1.041 12 T CA 2.092 64.243 62.100 0.084 0.000 1.159 12 T CB -0.450 68.424 68.868 0.010 0.000 0.863 12 T HN 0.584 nan 8.240 nan 0.000 0.434 13 A N 0.926 123.813 122.820 0.111 0.000 1.969 13 A HA 0.085 4.407 4.320 0.003 0.000 0.218 13 A C 2.229 179.870 177.584 0.095 0.000 1.169 13 A CA 0.847 52.940 52.037 0.093 0.000 0.635 13 A CB -0.523 18.509 19.000 0.054 0.000 0.810 13 A HN 0.444 nan 8.150 nan 0.000 0.445 14 L N -1.341 119.959 121.223 0.129 0.000 2.095 14 L HA -0.056 4.286 4.340 0.003 0.000 0.204 14 L C 2.124 179.017 176.870 0.038 0.000 1.080 14 L CA 1.525 56.340 54.840 -0.041 0.000 0.759 14 L CB -1.052 40.979 42.059 -0.047 0.000 0.914 14 L HN 0.752 nan 8.230 nan 0.000 0.439 15 W N 1.143 122.496 121.300 0.087 0.000 2.342 15 W HA -0.189 4.474 4.660 0.004 0.000 0.297 15 W C 1.918 178.502 176.519 0.109 0.000 1.213 15 W CA 1.422 58.853 57.345 0.144 0.000 1.251 15 W CB -0.251 29.331 29.460 0.202 0.000 1.136 15 W HN 0.351 nan 8.180 nan 0.000 0.526 16 G N 0.479 109.384 108.800 0.175 0.000 2.462 16 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 16 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 16 G C 1.468 176.385 174.900 0.028 0.000 1.121 16 G CA 0.686 45.840 45.100 0.089 0.000 0.758 16 G HN 0.248 nan 8.290 nan 0.000 0.559 17 K N -0.299 120.129 120.400 0.046 0.000 2.404 17 K HA 0.226 4.548 4.320 0.003 0.000 0.194 17 K C 0.017 176.692 176.600 0.124 0.000 1.023 17 K CA -0.302 56.061 56.287 0.127 0.000 1.094 17 K CB 0.876 33.553 32.500 0.294 0.000 0.841 17 K HN 0.126 nan 8.250 nan 0.000 0.523 18 V N 2.658 122.515 119.914 -0.095 0.000 2.546 18 V HA 0.037 4.159 4.120 0.003 0.000 0.284 18 V C 0.123 176.034 176.094 -0.305 0.000 1.050 18 V CA -0.850 61.280 62.300 -0.284 0.000 0.981 18 V CB 1.187 32.511 31.823 -0.832 0.000 0.990 18 V HN 0.224 nan 8.190 nan 0.000 0.474 19 N N 4.554 123.097 118.700 -0.262 0.000 2.521 19 N HA 0.119 4.861 4.740 0.003 0.000 0.236 19 N C 0.738 176.115 175.510 -0.221 0.000 1.067 19 N CA -0.037 52.897 53.050 -0.192 0.000 0.939 19 N CB 1.565 39.967 38.487 -0.140 0.000 1.201 19 N HN 0.387 nan 8.380 nan 0.000 0.511 20 V N 3.165 122.966 119.914 -0.189 0.000 2.469 20 V HA -0.240 3.882 4.120 0.003 0.000 0.251 20 V C 1.376 177.429 176.094 -0.069 0.000 1.064 20 V CA 1.659 63.886 62.300 -0.122 0.000 1.066 20 V CB -0.397 31.415 31.823 -0.017 0.000 0.667 20 V HN 0.556 nan 8.190 nan 0.000 0.461 21 D N 0.100 120.465 120.400 -0.059 0.000 2.087 21 D HA -0.178 4.464 4.640 0.003 0.000 0.192 21 D C 2.265 178.539 176.300 -0.044 0.000 0.993 21 D CA 1.713 55.692 54.000 -0.036 0.000 0.828 21 D CB -0.212 40.571 40.800 -0.028 0.000 0.968 21 D HN 0.546 nan 8.370 nan 0.000 0.448 22 E N -0.057 120.106 120.200 -0.062 0.000 2.047 22 E HA -0.094 4.258 4.350 0.003 0.000 0.191 22 E C 2.291 178.849 176.600 -0.070 0.000 0.987 22 E CA 0.610 56.982 56.400 -0.047 0.000 0.799 22 E CB 0.020 29.701 29.700 -0.031 0.000 0.752 22 E HN 0.051 nan 8.360 nan 0.000 0.449 23 V N 0.946 120.759 119.914 -0.170 0.000 2.407 23 V HA -0.189 3.933 4.120 0.003 0.000 0.248 23 V C 2.299 178.334 176.094 -0.099 0.000 1.055 23 V CA 1.966 64.138 62.300 -0.213 0.000 1.049 23 V CB -0.883 30.726 31.823 -0.357 0.000 0.662 23 V HN 0.414 nan 8.190 nan 0.000 0.455 24 G N 0.015 108.775 108.800 -0.066 0.000 2.402 24 G HA2 -0.127 3.835 3.960 0.003 0.000 0.216 24 G HA3 -0.127 3.835 3.960 0.003 0.000 0.216 24 G C 1.623 176.509 174.900 -0.024 0.000 1.162 24 G CA 0.875 45.957 45.100 -0.031 0.000 0.777 24 G HN 0.573 nan 8.290 nan 0.000 0.539 25 G N 0.089 108.878 108.800 -0.018 0.000 2.408 25 G HA2 -0.110 3.852 3.960 0.003 0.000 0.217 25 G HA3 -0.110 3.852 3.960 0.003 0.000 0.217 25 G C 1.549 176.444 174.900 -0.007 0.000 1.150 25 G CA 1.067 46.163 45.100 -0.007 0.000 0.776 25 G HN 0.503 nan 8.290 nan 0.000 0.542 26 E N 0.202 120.400 120.200 -0.003 0.000 2.072 26 E HA 0.019 4.371 4.350 0.003 0.000 0.190 26 E C 2.848 179.442 176.600 -0.010 0.000 0.982 26 E CA 0.702 57.106 56.400 0.007 0.000 0.803 26 E CB -0.110 29.626 29.700 0.060 0.000 0.755 26 E HN 0.340 nan 8.360 nan 0.000 0.453 27 A N 1.033 123.842 122.820 -0.020 0.000 1.858 27 A HA -0.183 4.139 4.320 0.003 0.000 0.216 27 A C 2.117 179.690 177.584 -0.018 0.000 1.190 27 A CA 1.175 53.197 52.037 -0.026 0.000 0.617 27 A CB -0.697 18.274 19.000 -0.048 0.000 0.827 27 A HN 0.325 nan 8.150 nan 0.000 0.443 28 L N -0.018 121.193 121.223 -0.020 0.000 2.046 28 L HA -0.018 4.324 4.340 0.003 0.000 0.208 28 L C 2.456 179.299 176.870 -0.044 0.000 1.077 28 L CA 2.145 56.969 54.840 -0.026 0.000 0.747 28 L CB -0.900 41.144 42.059 -0.025 0.000 0.896 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 G N -1.077 107.701 108.800 -0.035 0.000 2.421 29 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 29 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 29 G C 1.762 176.634 174.900 -0.048 0.000 1.171 29 G CA 0.692 45.769 45.100 -0.038 0.000 0.775 29 G HN 0.335 nan 8.290 nan 0.000 0.543 30 R N -0.554 119.918 120.500 -0.047 0.000 2.105 30 R HA -0.025 4.317 4.340 0.003 0.000 0.239 30 R C 2.519 178.781 176.300 -0.063 0.000 1.135 30 R CA 1.160 57.220 56.100 -0.067 0.000 0.967 30 R CB -0.504 29.757 30.300 -0.064 0.000 0.861 30 R HN 0.377 nan 8.270 nan 0.000 0.442 31 L N 1.081 122.297 121.223 -0.011 0.000 2.012 31 L HA -0.182 4.160 4.340 0.003 0.000 0.210 31 L C 1.960 178.824 176.870 -0.010 0.000 1.073 31 L CA 1.714 56.585 54.840 0.051 0.000 0.748 31 L CB -0.294 41.804 42.059 0.066 0.000 0.891 31 L HN 0.161 nan 8.230 nan 0.000 0.431 32 L N -1.669 119.531 121.223 -0.037 0.000 2.191 32 L HA -0.171 4.171 4.340 0.003 0.000 0.212 32 L C 2.243 179.064 176.870 -0.082 0.000 1.103 32 L CA 0.736 55.549 54.840 -0.044 0.000 0.769 32 L CB -0.450 41.585 42.059 -0.040 0.000 0.908 32 L HN 0.200 nan 8.230 nan 0.000 0.438 33 V N -1.330 118.521 119.914 -0.106 0.000 2.426 33 V HA -0.124 3.998 4.120 0.003 0.000 0.242 33 V C 2.275 178.238 176.094 -0.217 0.000 1.036 33 V CA 0.879 63.103 62.300 -0.128 0.000 1.044 33 V CB 0.360 32.120 31.823 -0.105 0.000 0.688 33 V HN 0.119 nan 8.190 nan 0.000 0.462 34 V N -1.219 118.494 119.914 -0.336 0.000 2.379 34 V HA -0.130 3.992 4.120 0.003 0.000 0.245 34 V C 0.841 176.397 176.094 -0.898 0.000 1.044 34 V CA 1.406 63.328 62.300 -0.630 0.000 1.036 34 V CB -0.572 30.777 31.823 -0.789 0.000 0.664 34 V HN 0.608 nan 8.190 nan 0.000 0.453 35 Y N 0.211 120.265 120.300 -0.411 0.000 2.915 35 Y HA 0.397 4.958 4.550 0.017 0.000 0.350 35 Y C -1.656 173.735 175.900 -0.848 0.000 1.061 35 Y CA -3.102 54.415 58.100 -0.972 0.000 1.179 35 Y CB 0.151 37.946 38.460 -1.109 0.000 1.180 35 Y HN 0.165 nan 8.280 nan 0.000 0.605 36 P HA -0.224 nan 4.420 nan 0.000 0.218 36 P C 1.194 178.493 177.300 -0.001 0.000 1.146 36 P CA 1.778 64.821 63.100 -0.096 0.000 0.820 36 P CB -0.081 31.639 31.700 0.034 0.000 0.778 37 W N 0.668 122.021 121.300 0.087 0.000 2.525 37 W HA -0.072 4.582 4.660 -0.010 0.000 0.259 37 W C 1.624 178.167 176.519 0.040 0.000 1.253 37 W CA 1.399 58.767 57.345 0.038 0.000 1.262 37 W CB -2.468 27.008 29.460 0.026 0.000 1.122 37 W HN -0.037 nan 8.180 nan 0.000 0.607 38 T N -1.502 112.976 114.554 -0.126 0.000 3.051 38 T HA -0.158 4.194 4.350 0.003 0.000 0.269 38 T C 1.484 176.325 174.700 0.235 0.000 1.127 38 T CA 1.385 63.550 62.100 0.108 0.000 1.107 38 T CB -0.528 68.387 68.868 0.078 0.000 0.898 38 T HN 0.473 nan 8.240 nan 0.000 0.517 39 Q N 1.081 120.955 119.800 0.123 0.000 2.437 39 Q HA -0.050 4.292 4.340 0.003 0.000 0.210 39 Q C 2.482 178.480 176.000 -0.004 0.000 0.972 39 Q CA 0.873 56.769 55.803 0.155 0.000 0.903 39 Q CB -0.323 28.465 28.738 0.083 0.000 0.967 39 Q HN 0.758 nan 8.270 nan 0.000 0.486 40 R N -0.027 120.360 120.500 -0.188 0.000 2.249 40 R HA -0.140 4.202 4.340 0.003 0.000 0.230 40 R C 0.808 176.728 176.300 -0.633 0.000 1.121 40 R CA 1.363 57.209 56.100 -0.423 0.000 0.997 40 R CB -0.318 29.636 30.300 -0.577 0.000 0.867 40 R HN 0.210 nan 8.270 nan 0.000 0.465 41 F N -0.461 119.228 119.950 -0.435 0.000 2.749 41 F HA 0.266 4.792 4.527 -0.002 0.000 0.300 41 F C 0.345 175.488 175.800 -1.094 0.000 1.103 41 F CA -0.219 57.293 58.000 -0.812 0.000 1.342 41 F CB 0.395 38.713 39.000 -1.136 0.000 1.098 41 F HN -0.133 nan 8.300 nan 0.000 0.586 42 F N -0.061 119.751 119.950 -0.230 0.000 2.928 42 F HA 0.310 4.837 4.527 0.000 0.000 0.337 42 F C 1.355 176.996 175.800 -0.265 0.000 1.259 42 F CA -0.836 56.819 58.000 -0.576 0.000 1.267 42 F CB -0.331 38.176 39.000 -0.822 0.000 0.986 42 F HN -0.147 nan 8.300 nan 0.000 0.507 43 E N 0.126 120.304 120.200 -0.036 0.000 2.106 43 E HA -0.145 4.207 4.350 0.003 0.000 0.192 43 E C 2.202 178.871 176.600 0.114 0.000 0.984 43 E CA 1.497 57.916 56.400 0.031 0.000 0.806 43 E CB -0.222 29.474 29.700 -0.005 0.000 0.750 43 E HN 0.421 nan 8.360 nan 0.000 0.458 44 S N 0.067 115.863 115.700 0.161 0.000 2.555 44 S HA -0.035 4.437 4.470 0.003 0.000 0.230 44 S C 1.566 176.409 174.600 0.405 0.000 0.978 44 S CA 0.124 58.469 58.200 0.241 0.000 0.934 44 S CB -0.338 62.994 63.200 0.220 0.000 0.766 44 S HN -0.000 nan 8.310 nan 0.000 0.533 45 F N 2.498 122.508 119.950 0.100 0.000 2.456 45 F HA 0.395 4.926 4.527 0.006 0.000 0.298 45 F C 2.002 177.834 175.800 0.053 0.000 1.104 45 F CA -0.126 57.924 58.000 0.082 0.000 1.435 45 F CB -0.755 38.304 39.000 0.097 0.000 1.078 45 F HN 0.535 nan 8.300 nan 0.000 0.546 46 G N -0.340 108.602 108.800 0.236 0.000 2.456 46 G HA2 -0.186 3.776 3.960 0.003 0.000 0.204 46 G HA3 -0.186 3.776 3.960 0.003 0.000 0.204 46 G C -1.157 173.808 174.900 0.108 0.000 1.193 46 G CA -0.373 44.807 45.100 0.133 0.000 1.220 46 G HN 0.094 nan 8.290 nan 0.000 0.565 47 D N 1.497 121.946 120.400 0.081 0.000 2.352 47 D HA 0.548 5.190 4.640 0.003 0.000 0.245 47 D C 1.132 177.469 176.300 0.061 0.000 1.224 47 D CA -0.010 54.025 54.000 0.058 0.000 0.879 47 D CB 0.158 40.982 40.800 0.040 0.000 1.057 47 D HN 0.440 nan 8.370 nan 0.000 0.491 48 L N 2.602 123.859 121.223 0.057 0.000 3.122 48 L HA 0.170 4.512 4.340 0.003 0.000 0.274 48 L C 1.681 178.568 176.870 0.028 0.000 1.222 48 L CA -0.246 54.623 54.840 0.047 0.000 1.028 48 L CB 0.359 42.456 42.059 0.063 0.000 1.386 48 L HN 0.200 nan 8.230 nan 0.000 0.578 49 S N -0.079 115.637 115.700 0.025 0.000 2.419 49 S HA -0.072 4.400 4.470 0.003 0.000 0.233 49 S C 1.061 175.666 174.600 0.009 0.000 1.016 49 S CA 1.537 59.747 58.200 0.017 0.000 0.974 49 S CB -0.251 62.959 63.200 0.017 0.000 0.786 49 S HN 0.693 nan 8.310 nan 0.000 0.492 50 T N -2.812 111.746 114.554 0.005 0.000 2.883 50 T HA 0.440 4.792 4.350 0.003 0.000 0.301 50 T C -2.848 171.845 174.700 -0.010 0.000 1.158 50 T CA -1.880 60.218 62.100 -0.004 0.000 1.007 50 T CB 1.770 70.636 68.868 -0.003 0.000 1.186 50 T HN -0.302 nan 8.240 nan 0.000 0.499 51 P HA -0.131 nan 4.420 nan 0.000 0.215 51 P C 1.156 178.443 177.300 -0.022 0.000 1.163 51 P CA 1.428 64.510 63.100 -0.030 0.000 0.894 51 P CB -0.038 31.639 31.700 -0.039 0.000 0.791 52 D N -0.235 120.155 120.400 -0.017 0.000 2.116 52 D HA -0.182 4.460 4.640 0.003 0.000 0.193 52 D C 1.925 178.221 176.300 -0.006 0.000 0.998 52 D CA 1.748 55.741 54.000 -0.013 0.000 0.836 52 D CB -0.750 40.043 40.800 -0.011 0.000 0.951 52 D HN 0.146 nan 8.370 nan 0.000 0.449 53 A N 0.997 123.817 122.820 -0.000 0.000 1.969 53 A HA -0.068 4.254 4.320 0.003 0.000 0.218 53 A C 2.596 180.189 177.584 0.015 0.000 1.169 53 A CA 0.914 52.956 52.037 0.009 0.000 0.635 53 A CB -0.539 18.470 19.000 0.014 0.000 0.810 53 A HN 0.145 nan 8.150 nan 0.000 0.445 54 V N -0.032 119.887 119.914 0.008 0.000 2.302 54 V HA -0.223 3.899 4.120 0.003 0.000 0.243 54 V C 2.629 178.727 176.094 0.006 0.000 1.036 54 V CA 1.817 64.124 62.300 0.012 0.000 1.020 54 V CB -0.651 31.170 31.823 -0.004 0.000 0.657 54 V HN 0.488 nan 8.190 nan 0.000 0.453 55 M N 0.766 120.362 119.600 -0.007 0.000 2.149 55 M HA -0.091 4.391 4.480 0.003 0.000 0.261 55 M C 2.201 178.498 176.300 -0.004 0.000 1.064 55 M CA 2.096 57.390 55.300 -0.010 0.000 1.102 55 M CB -1.800 30.789 32.600 -0.019 0.000 1.369 55 M HN 0.449 nan 8.290 nan 0.000 0.408 56 G N 0.056 108.855 108.800 -0.001 0.000 2.551 56 G HA2 -0.117 3.845 3.960 0.003 0.000 0.216 56 G HA3 -0.117 3.845 3.960 0.003 0.000 0.216 56 G C 0.808 175.709 174.900 0.001 0.000 1.137 56 G CA -0.180 44.919 45.100 -0.001 0.000 0.798 56 G HN 0.434 nan 8.290 nan 0.000 0.536 57 N N 1.610 120.317 118.700 0.011 0.000 2.434 57 N HA 0.047 4.789 4.740 0.003 0.000 0.268 57 N C -1.104 174.404 175.510 -0.004 0.000 1.256 57 N CA -1.297 51.762 53.050 0.015 0.000 0.914 57 N CB 1.932 40.450 38.487 0.051 0.000 1.088 57 N HN 0.044 nan 8.380 nan 0.000 0.478 58 P HA -0.085 nan 4.420 nan 0.000 0.221 58 P C 0.790 178.033 177.300 -0.095 0.000 1.150 58 P CA 1.049 64.121 63.100 -0.046 0.000 0.800 58 P CB 0.512 32.185 31.700 -0.045 0.000 0.787 59 K N -0.238 120.063 120.400 -0.165 0.000 2.103 59 K HA -0.024 4.298 4.320 0.003 0.000 0.204 59 K C 2.092 178.477 176.600 -0.359 0.000 1.052 59 K CA 0.848 56.878 56.287 -0.430 0.000 0.945 59 K CB -0.433 31.622 32.500 -0.741 0.000 0.722 59 K HN -0.017 nan 8.250 nan 0.000 0.443 60 V N 1.442 121.336 119.914 -0.034 0.000 2.307 60 V HA -0.236 3.886 4.120 0.003 0.000 0.245 60 V C 2.036 178.176 176.094 0.076 0.000 1.045 60 V CA 1.681 64.071 62.300 0.151 0.000 1.024 60 V CB -0.247 31.644 31.823 0.113 0.000 0.651 60 V HN 0.254 nan 8.190 nan 0.000 0.449 61 K N 0.067 120.478 120.400 0.018 0.000 2.057 61 K HA -0.130 4.192 4.320 0.003 0.000 0.207 61 K C 2.180 178.788 176.600 0.013 0.000 1.049 61 K CA 1.632 57.924 56.287 0.008 0.000 0.931 61 K CB -0.420 32.075 32.500 -0.007 0.000 0.714 61 K HN 0.480 nan 8.250 nan 0.000 0.440 62 A N -0.087 122.734 122.820 0.001 0.000 1.970 62 A HA -0.152 4.170 4.320 0.003 0.000 0.216 62 A C 1.856 179.483 177.584 0.072 0.000 1.170 62 A CA 1.430 53.474 52.037 0.012 0.000 0.645 62 A CB -0.572 18.415 19.000 -0.022 0.000 0.816 62 A HN 0.344 nan 8.150 nan 0.000 0.447 63 H N -0.126 118.953 119.070 0.015 0.000 2.357 63 H HA 0.016 4.573 4.556 0.002 0.000 0.301 63 H C 2.176 177.564 175.328 0.099 0.000 1.082 63 H CA 1.644 57.762 56.048 0.118 0.000 1.342 63 H CB -0.513 29.425 29.762 0.293 0.000 1.389 63 H HN 0.328 nan 8.280 nan 0.000 0.511 64 G N 0.456 109.276 108.800 0.032 0.000 2.442 64 G HA2 -0.297 3.665 3.960 0.003 0.000 0.219 64 G HA3 -0.297 3.665 3.960 0.003 0.000 0.219 64 G C 1.716 176.598 174.900 -0.031 0.000 1.141 64 G CA 0.766 45.849 45.100 -0.028 0.000 0.763 64 G HN 0.399 nan 8.290 nan 0.000 0.554 65 K N 0.489 120.885 120.400 -0.007 0.000 2.148 65 K HA -0.028 4.294 4.320 0.003 0.000 0.204 65 K C 2.386 179.001 176.600 0.025 0.000 1.050 65 K CA 1.274 57.568 56.287 0.012 0.000 0.942 65 K CB -0.142 32.367 32.500 0.015 0.000 0.724 65 K HN 0.308 nan 8.250 nan 0.000 0.446 66 K N 0.291 120.688 120.400 -0.005 0.000 2.031 66 K HA -0.074 4.248 4.320 0.003 0.000 0.205 66 K C 1.952 178.557 176.600 0.008 0.000 1.049 66 K CA 1.016 57.308 56.287 0.008 0.000 0.939 66 K CB 0.074 32.579 32.500 0.009 0.000 0.717 66 K HN -0.073 nan 8.250 nan 0.000 0.438 67 V N 1.621 121.481 119.914 -0.090 0.000 2.261 67 V HA -0.263 3.859 4.120 0.003 0.000 0.246 67 V C 2.312 178.469 176.094 0.105 0.000 1.047 67 V CA 1.493 63.779 62.300 -0.023 0.000 1.015 67 V CB -0.362 31.387 31.823 -0.125 0.000 0.642 67 V HN 0.418 nan 8.190 nan 0.000 0.446 68 L N 0.270 121.555 121.223 0.102 0.000 2.191 68 L HA -0.090 4.252 4.340 0.003 0.000 0.212 68 L C 2.441 179.512 176.870 0.335 0.000 1.103 68 L CA 1.920 56.893 54.840 0.223 0.000 0.769 68 L CB -1.475 40.673 42.059 0.148 0.000 0.908 68 L HN 0.499 nan 8.230 nan 0.000 0.438 69 G N -0.431 108.500 108.800 0.218 0.000 2.453 69 G HA2 -0.276 3.686 3.960 0.003 0.000 0.215 69 G HA3 -0.276 3.686 3.960 0.003 0.000 0.215 69 G C 1.739 176.779 174.900 0.234 0.000 1.201 69 G CA 0.888 46.112 45.100 0.206 0.000 0.784 69 G HN 0.478 nan 8.290 nan 0.000 0.545 70 A N 0.255 123.207 122.820 0.219 0.000 1.908 70 A HA -0.003 4.319 4.320 0.003 0.000 0.218 70 A C 2.210 180.001 177.584 0.345 0.000 1.181 70 A CA 1.787 53.971 52.037 0.245 0.000 0.627 70 A CB -0.594 18.562 19.000 0.261 0.000 0.818 70 A HN 0.457 nan 8.150 nan 0.000 0.445 71 F N 0.616 120.687 119.950 0.202 0.000 2.075 71 F HA -0.139 4.388 4.527 0.000 0.000 0.297 71 F C 2.667 178.533 175.800 0.110 0.000 1.113 71 F CA 1.842 59.939 58.000 0.163 0.000 1.218 71 F CB -0.591 38.453 39.000 0.073 0.000 0.984 71 F HN 0.208 nan 8.300 nan 0.000 0.472 72 S N 0.246 116.183 115.700 0.395 0.000 2.368 72 S HA -0.258 4.214 4.470 0.003 0.000 0.226 72 S C 1.715 176.366 174.600 0.086 0.000 1.044 72 S CA 1.978 60.371 58.200 0.323 0.000 1.062 72 S CB -0.633 62.924 63.200 0.595 0.000 0.931 72 S HN 0.518 nan 8.310 nan 0.000 0.440 73 D N 0.380 120.847 120.400 0.111 0.000 2.178 73 D HA -0.033 4.609 4.640 0.003 0.000 0.201 73 D C 1.998 178.308 176.300 0.017 0.000 0.980 73 D CA 1.166 55.204 54.000 0.062 0.000 0.842 73 D CB -0.944 39.886 40.800 0.049 0.000 0.948 73 D HN 0.528 nan 8.370 nan 0.000 0.472 74 G N 0.480 109.229 108.800 -0.085 0.000 2.443 74 G HA2 -0.162 3.800 3.960 0.003 0.000 0.219 74 G HA3 -0.162 3.800 3.960 0.003 0.000 0.219 74 G C 1.595 176.409 174.900 -0.143 0.000 1.131 74 G CA 0.012 45.016 45.100 -0.160 0.000 0.775 74 G HN 0.275 nan 8.290 nan 0.000 0.547 75 L N 0.451 121.509 121.223 -0.276 0.000 2.456 75 L HA 0.057 4.399 4.340 0.003 0.000 0.224 75 L C 2.917 179.665 176.870 -0.205 0.000 1.148 75 L CA 0.558 55.194 54.840 -0.340 0.000 0.825 75 L CB -0.071 41.667 42.059 -0.534 0.000 0.937 75 L HN 0.330 nan 8.230 nan 0.000 0.450 76 A N -1.525 121.212 122.820 -0.138 0.000 2.238 76 A HA -0.012 4.310 4.320 0.003 0.000 0.210 76 A C 0.646 177.929 177.584 -0.502 0.000 1.179 76 A CA 0.314 52.190 52.037 -0.269 0.000 0.827 76 A CB -0.363 18.470 19.000 -0.279 0.000 0.856 76 A HN 0.486 nan 8.150 nan 0.000 0.488 77 H N -1.458 117.511 119.070 -0.169 0.000 2.562 77 H HA 0.301 4.858 4.556 0.003 0.000 0.249 77 H C 0.690 175.931 175.328 -0.146 0.000 1.195 77 H CA -0.585 55.368 56.048 -0.158 0.000 0.938 77 H CB 0.229 29.872 29.762 -0.198 0.000 1.891 77 H HN 0.174 nan 8.280 nan 0.000 0.595 78 L N 0.754 121.932 121.223 -0.076 0.000 2.351 78 L HA -0.137 4.205 4.340 0.003 0.000 0.220 78 L C 0.827 177.659 176.870 -0.063 0.000 1.127 78 L CA 1.586 56.370 54.840 -0.093 0.000 0.786 78 L CB -0.089 41.888 42.059 -0.138 0.000 0.914 78 L HN 0.416 nan 8.230 nan 0.000 0.443 79 D N -1.710 118.660 120.400 -0.051 0.000 2.349 79 D HA 0.049 4.691 4.640 0.003 0.000 0.214 79 D C 0.354 176.638 176.300 -0.027 0.000 1.063 79 D CA 0.279 54.255 54.000 -0.039 0.000 0.847 79 D CB 0.150 40.923 40.800 -0.046 0.000 0.933 79 D HN 0.247 nan 8.370 nan 0.000 0.513 80 N N 0.373 119.062 118.700 -0.018 0.000 2.725 80 N HA 0.064 4.806 4.740 0.003 0.000 0.225 80 N C 0.545 176.033 175.510 -0.037 0.000 1.465 80 N CA -0.012 53.021 53.050 -0.028 0.000 0.830 80 N CB -0.120 38.352 38.487 -0.024 0.000 1.460 80 N HN -0.167 nan 8.380 nan 0.000 0.538 81 L N 0.188 121.404 121.223 -0.010 0.000 2.093 81 L HA -0.037 4.305 4.340 0.003 0.000 0.208 81 L C 2.123 179.045 176.870 0.087 0.000 1.085 81 L CA 0.973 55.854 54.840 0.070 0.000 0.755 81 L CB -0.117 42.010 42.059 0.113 0.000 0.904 81 L HN 0.311 nan 8.230 nan 0.000 0.435 82 K N 0.253 120.648 120.400 -0.008 0.000 2.009 82 K HA -0.150 4.172 4.320 0.003 0.000 0.210 82 K C 2.051 178.625 176.600 -0.043 0.000 1.049 82 K CA 1.662 57.907 56.287 -0.071 0.000 0.929 82 K CB -0.534 31.813 32.500 -0.255 0.000 0.714 82 K HN 0.346 nan 8.250 nan 0.000 0.440 83 G N -0.986 107.769 108.800 -0.075 0.000 2.421 83 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 83 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 83 G C 1.385 176.193 174.900 -0.152 0.000 1.143 83 G CA 1.122 46.176 45.100 -0.077 0.000 0.784 83 G HN 0.271 nan 8.290 nan 0.000 0.541 84 T N 0.896 115.291 114.554 -0.265 0.000 2.788 84 T HA -0.044 4.308 4.350 0.003 0.000 0.268 84 T C 1.508 175.845 174.700 -0.605 0.000 1.044 84 T CA 0.779 62.535 62.100 -0.572 0.000 1.139 84 T CB -0.245 68.108 68.868 -0.858 0.000 0.867 84 T HN 0.248 nan 8.240 nan 0.000 0.454 85 F N 0.646 120.529 119.950 -0.111 0.000 2.664 85 F HA 0.545 5.078 4.527 0.009 0.000 0.303 85 F C 2.006 177.800 175.800 -0.011 0.000 1.092 85 F CA -0.834 57.120 58.000 -0.076 0.000 1.305 85 F CB -0.592 38.343 39.000 -0.107 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N 0.158 123.052 122.820 0.125 0.000 1.892 86 A HA -0.230 4.092 4.320 0.003 0.000 0.218 86 A C 2.313 179.967 177.584 0.117 0.000 1.188 86 A CA 2.689 54.813 52.037 0.145 0.000 0.631 86 A CB -1.179 17.884 19.000 0.104 0.000 0.822 86 A HN 0.322 nan 8.150 nan 0.000 0.447 87 T N -0.294 114.306 114.554 0.076 0.000 2.821 87 T HA -0.069 4.283 4.350 0.003 0.000 0.267 87 T C 1.744 176.509 174.700 0.108 0.000 1.046 87 T CA 1.318 63.458 62.100 0.066 0.000 1.139 87 T CB -0.251 68.636 68.868 0.032 0.000 0.871 87 T HN 0.197 nan 8.240 nan 0.000 0.454 88 L N 1.135 122.455 121.223 0.163 0.000 2.141 88 L HA 0.098 4.440 4.340 0.003 0.000 0.209 88 L C 2.661 179.718 176.870 0.312 0.000 1.094 88 L CA 1.273 56.272 54.840 0.265 0.000 0.763 88 L CB -1.098 41.145 42.059 0.308 0.000 0.908 88 L HN 0.194 nan 8.230 nan 0.000 0.437 89 S N -0.813 115.015 115.700 0.212 0.000 2.356 89 S HA -0.189 4.283 4.470 0.003 0.000 0.223 89 S C 1.850 176.525 174.600 0.125 0.000 1.032 89 S CA 1.448 59.778 58.200 0.218 0.000 1.005 89 S CB -0.101 63.240 63.200 0.235 0.000 0.867 89 S HN 0.564 nan 8.310 nan 0.000 0.449 90 E N 0.405 120.651 120.200 0.076 0.000 2.077 90 E HA -0.152 4.200 4.350 0.003 0.000 0.193 90 E C 2.142 178.718 176.600 -0.040 0.000 0.989 90 E CA 1.286 57.685 56.400 -0.002 0.000 0.800 90 E CB -0.335 29.375 29.700 0.016 0.000 0.746 90 E HN 0.438 nan 8.360 nan 0.000 0.452 91 L N 0.750 121.983 121.223 0.017 0.000 2.012 91 L HA -0.204 4.138 4.340 0.003 0.000 0.210 91 L C 2.070 178.871 176.870 -0.115 0.000 1.073 91 L CA 1.991 56.805 54.840 -0.044 0.000 0.748 91 L CB -0.372 41.679 42.059 -0.014 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -2.081 116.978 119.070 -0.018 0.000 2.421 92 H HA -0.178 4.381 4.556 0.005 0.000 0.298 92 H C 2.331 177.582 175.328 -0.128 0.000 1.087 92 H CA 1.824 57.909 56.048 0.061 0.000 1.330 92 H CB -0.431 29.562 29.762 0.385 0.000 1.388 92 H HN 0.564 nan 8.280 nan 0.000 0.526 93 C N 0.303 119.363 119.300 -0.401 0.000 2.675 93 C HA -0.089 4.373 4.460 0.003 0.000 0.285 93 C C 2.272 176.995 174.990 -0.446 0.000 1.282 93 C CA 1.001 59.540 59.018 -0.799 0.000 1.708 93 C CB -0.470 26.577 27.740 -1.155 0.000 2.134 93 C HN 0.558 nan 8.230 nan 0.000 0.494 94 D N 0.151 120.355 120.400 -0.327 0.000 2.178 94 D HA -0.052 4.590 4.640 0.003 0.000 0.202 94 D C 2.045 178.139 176.300 -0.344 0.000 0.974 94 D CA 1.280 55.148 54.000 -0.221 0.000 0.841 94 D CB -0.169 40.600 40.800 -0.051 0.000 0.953 94 D HN 0.477 nan 8.370 nan 0.000 0.478 95 K N -0.643 119.537 120.400 -0.365 0.000 2.325 95 K HA 0.286 4.608 4.320 0.003 0.000 0.203 95 K C 1.978 178.340 176.600 -0.397 0.000 1.128 95 K CA 0.094 56.192 56.287 -0.316 0.000 0.931 95 K CB 0.228 32.632 32.500 -0.160 0.000 1.125 95 K HN -0.023 nan 8.250 nan 0.000 0.487 96 L N 0.227 121.238 121.223 -0.354 0.000 2.375 96 L HA 0.096 4.438 4.340 0.003 0.000 0.215 96 L C -0.277 176.542 176.870 -0.085 0.000 1.108 96 L CA 0.144 54.859 54.840 -0.209 0.000 0.830 96 L CB -0.423 41.498 42.059 -0.230 0.000 0.959 96 L HN 0.404 nan 8.230 nan 0.000 0.457 97 H N -0.427 118.663 119.070 0.034 0.000 2.692 97 H HA -0.102 4.454 4.556 0.001 0.000 0.316 97 H C -0.414 175.019 175.328 0.175 0.000 1.176 97 H CA 0.165 56.273 56.048 0.101 0.000 1.142 97 H CB -1.990 27.834 29.762 0.103 0.000 1.475 97 H HN 0.055 nan 8.280 nan 0.000 0.423 98 V N 1.371 121.368 119.914 0.139 0.000 2.383 98 V HA 0.055 4.177 4.120 0.003 0.000 0.275 98 V C 0.983 177.061 176.094 -0.026 0.000 1.036 98 V CA -0.646 61.569 62.300 -0.141 0.000 0.889 98 V CB 1.829 33.453 31.823 -0.333 0.000 0.985 98 V HN 0.300 nan 8.190 nan 0.000 0.459 99 D N 7.379 127.772 120.400 -0.012 0.000 2.450 99 D HA 0.097 4.739 4.640 0.003 0.000 0.247 99 D C -1.537 174.482 176.300 -0.468 0.000 1.162 99 D CA -1.711 52.223 54.000 -0.109 0.000 0.879 99 D CB 1.787 42.602 40.800 0.024 0.000 1.163 99 D HN 0.228 nan 8.370 nan 0.000 0.472 100 P HA -0.139 nan 4.420 nan 0.000 0.223 100 P C 0.899 177.904 177.300 -0.491 0.000 1.144 100 P CA 0.769 63.406 63.100 -0.772 0.000 0.783 100 P CB 0.278 31.671 31.700 -0.512 0.000 0.771 101 E N 0.328 120.346 120.200 -0.304 0.000 2.204 101 E HA -0.193 4.159 4.350 0.003 0.000 0.195 101 E C 1.514 178.013 176.600 -0.169 0.000 0.990 101 E CA 1.453 57.758 56.400 -0.158 0.000 0.821 101 E CB -1.085 28.572 29.700 -0.072 0.000 0.750 101 E HN 0.272 nan 8.360 nan 0.000 0.477 102 N N -1.052 117.478 118.700 -0.282 0.000 2.223 102 N HA -0.130 4.612 4.740 0.003 0.000 0.185 102 N C 1.089 176.509 175.510 -0.150 0.000 1.016 102 N CA 1.159 54.074 53.050 -0.224 0.000 0.863 102 N CB -0.178 38.130 38.487 -0.299 0.000 0.983 102 N HN 0.147 nan 8.380 nan 0.000 0.429 103 F N 0.999 120.899 119.950 -0.084 0.000 2.186 103 F HA -0.012 4.517 4.527 0.003 0.000 0.299 103 F C 2.218 177.972 175.800 -0.076 0.000 1.090 103 F CA 0.802 58.742 58.000 -0.101 0.000 1.307 103 F CB -0.560 38.352 39.000 -0.148 0.000 1.019 103 F HN -0.067 nan 8.300 nan 0.000 0.489 104 R N 0.119 120.666 120.500 0.078 0.000 2.075 104 R HA -0.068 4.274 4.340 0.003 0.000 0.232 104 R C 2.268 178.559 176.300 -0.015 0.000 1.126 104 R CA 1.071 57.188 56.100 0.028 0.000 0.963 104 R CB -0.648 29.652 30.300 -0.001 0.000 0.858 104 R HN 0.266 nan 8.270 nan 0.000 0.435 105 L N 0.341 121.514 121.223 -0.084 0.000 2.017 105 L HA -0.204 4.138 4.340 0.003 0.000 0.208 105 L C 2.374 179.212 176.870 -0.053 0.000 1.073 105 L CA 0.875 55.603 54.840 -0.187 0.000 0.745 105 L CB -0.518 41.312 42.059 -0.381 0.000 0.894 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.362 121.583 121.223 -0.002 0.000 2.012 106 L HA -0.099 4.243 4.340 0.003 0.000 0.210 106 L C 2.391 179.269 176.870 0.014 0.000 1.073 106 L CA 2.172 57.029 54.840 0.029 0.000 0.748 106 L CB -1.130 40.966 42.059 0.061 0.000 0.891 106 L HN 0.153 nan 8.230 nan 0.000 0.431 107 G N -0.545 108.271 108.800 0.027 0.000 2.529 107 G HA2 -0.376 3.586 3.960 0.003 0.000 0.219 107 G HA3 -0.376 3.586 3.960 0.003 0.000 0.219 107 G C 1.470 176.402 174.900 0.054 0.000 1.177 107 G CA 1.077 46.199 45.100 0.037 0.000 0.773 107 G HN 0.477 nan 8.290 nan 0.000 0.573 108 N N 0.137 118.873 118.700 0.060 0.000 2.188 108 N HA -0.072 4.670 4.740 0.003 0.000 0.184 108 N C 2.364 177.924 175.510 0.084 0.000 1.018 108 N CA 1.002 54.103 53.050 0.084 0.000 0.858 108 N CB -0.504 38.033 38.487 0.084 0.000 0.989 108 N HN 0.203 nan 8.380 nan 0.000 0.426 109 V N 1.481 121.443 119.914 0.081 0.000 2.295 109 V HA -0.193 3.929 4.120 0.003 0.000 0.246 109 V C 2.393 178.496 176.094 0.015 0.000 1.049 109 V CA 1.080 63.421 62.300 0.068 0.000 1.024 109 V CB -0.581 31.295 31.823 0.087 0.000 0.648 109 V HN 0.204 nan 8.190 nan 0.000 0.447 110 L N 0.243 121.460 121.223 -0.011 0.000 2.013 110 L HA -0.177 4.165 4.340 0.003 0.000 0.212 110 L C 2.383 179.222 176.870 -0.052 0.000 1.073 110 L CA 2.054 56.860 54.840 -0.056 0.000 0.753 110 L CB -0.705 41.276 42.059 -0.130 0.000 0.890 110 L HN 0.155 nan 8.230 nan 0.000 0.432 111 V N -1.197 118.723 119.914 0.011 0.000 2.392 111 V HA -0.369 3.753 4.120 0.003 0.000 0.249 111 V C 2.638 178.688 176.094 -0.075 0.000 1.059 111 V CA 1.895 64.211 62.300 0.026 0.000 1.051 111 V CB -0.931 31.014 31.823 0.204 0.000 0.658 111 V HN 0.665 nan 8.190 nan 0.000 0.455 112 C N -0.929 118.365 119.300 -0.010 0.000 2.440 112 C HA -0.063 4.399 4.460 0.003 0.000 0.278 112 C C 2.742 177.712 174.990 -0.034 0.000 1.295 112 C CA 0.625 59.638 59.018 -0.008 0.000 1.738 112 C CB -0.698 27.049 27.740 0.011 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 1.036 120.930 119.914 -0.033 0.000 2.358 113 V HA -0.201 3.921 4.120 0.003 0.000 0.246 113 V C 2.322 178.439 176.094 0.038 0.000 1.047 113 V CA 1.773 64.105 62.300 0.052 0.000 1.035 113 V CB -0.570 31.267 31.823 0.025 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.030 121.132 121.223 -0.201 0.000 2.046 114 L HA -0.159 4.183 4.340 0.003 0.000 0.208 114 L C 2.713 179.314 176.870 -0.448 0.000 1.077 114 L CA 1.577 56.208 54.840 -0.348 0.000 0.747 114 L CB -0.798 40.840 42.059 -0.701 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.651 121.785 122.820 -0.639 0.000 1.898 115 A HA -0.283 4.039 4.320 0.003 0.000 0.216 115 A C 2.134 179.728 177.584 0.016 0.000 1.181 115 A CA 1.809 53.697 52.037 -0.249 0.000 0.620 115 A CB -0.791 18.213 19.000 0.006 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 H N -0.689 118.333 119.070 -0.080 0.000 2.319 116 H HA -0.168 4.390 4.556 0.004 0.000 0.299 116 H C 2.017 177.251 175.328 -0.157 0.000 1.092 116 H CA 2.334 58.329 56.048 -0.088 0.000 1.302 116 H CB -0.342 29.367 29.762 -0.087 0.000 1.373 116 H HN 0.641 nan 8.280 nan 0.000 0.497 117 H N -1.560 117.337 119.070 -0.288 0.000 2.307 117 H HA -0.077 4.481 4.556 0.003 0.000 0.303 117 H C 1.554 176.568 175.328 -0.525 0.000 1.073 117 H CA 1.582 57.340 56.048 -0.483 0.000 1.338 117 H CB -0.149 29.265 29.762 -0.580 0.000 1.389 117 H HN 0.384 nan 8.280 nan 0.000 0.503 118 F N 0.341 120.285 119.950 -0.009 0.000 2.776 118 F HA 0.147 4.675 4.527 0.002 0.000 0.300 118 F C 2.008 177.834 175.800 0.044 0.000 1.116 118 F CA 0.432 58.445 58.000 0.022 0.000 1.375 118 F CB -0.086 38.952 39.000 0.064 0.000 1.109 118 F HN 0.235 nan 8.300 nan 0.000 0.585 119 G N 1.372 110.259 108.800 0.145 0.000 2.698 119 G HA2 -0.449 3.513 3.960 0.003 0.000 0.337 119 G HA3 -0.449 3.513 3.960 0.003 0.000 0.337 119 G C 1.610 176.622 174.900 0.187 0.000 1.286 119 G CA 0.928 46.099 45.100 0.119 0.000 1.000 119 G HN 0.169 nan 8.290 nan 0.000 0.547 120 K N 0.467 120.946 120.400 0.132 0.000 2.071 120 K HA -0.225 4.097 4.320 0.003 0.000 0.217 120 K C 2.365 179.051 176.600 0.143 0.000 1.054 120 K CA 2.247 58.604 56.287 0.116 0.000 0.937 120 K CB -0.647 31.904 32.500 0.084 0.000 0.719 120 K HN 0.728 nan 8.250 nan 0.000 0.454 121 E N -0.544 119.769 120.200 0.188 0.000 2.209 121 E HA -0.134 4.218 4.350 0.003 0.000 0.196 121 E C 0.196 176.911 176.600 0.192 0.000 0.993 121 E CA 0.285 56.794 56.400 0.181 0.000 0.819 121 E CB -0.056 29.785 29.700 0.235 0.000 0.745 121 E HN 0.104 nan 8.360 nan 0.000 0.477 122 F N 2.045 122.048 119.950 0.088 0.000 2.626 122 F HA 0.084 4.611 4.527 -0.000 0.000 0.353 122 F C 0.281 176.116 175.800 0.059 0.000 1.230 122 F CA -0.377 57.658 58.000 0.058 0.000 1.298 122 F CB -0.392 38.663 39.000 0.091 0.000 1.670 122 F HN -0.211 nan 8.300 nan 0.000 0.633 123 T N 1.770 116.247 114.554 -0.128 0.000 2.828 123 T HA 0.249 4.601 4.350 0.003 0.000 0.290 123 T C -1.576 172.998 174.700 -0.209 0.000 1.019 123 T CA -1.593 60.443 62.100 -0.108 0.000 1.031 123 T CB 1.307 70.142 68.868 -0.055 0.000 1.001 123 T HN 0.159 nan 8.240 nan 0.000 0.531 124 P HA -0.071 nan 4.420 nan 0.000 0.216 124 P C -1.466 175.764 177.300 -0.116 0.000 1.157 124 P CA 1.547 64.589 63.100 -0.095 0.000 0.880 124 P CB -1.247 30.432 31.700 -0.036 0.000 0.791 125 P HA -0.071 nan 4.420 nan 0.000 0.219 125 P C 1.588 178.825 177.300 -0.106 0.000 1.150 125 P CA 0.961 64.013 63.100 -0.079 0.000 0.814 125 P CB -0.436 31.232 31.700 -0.055 0.000 0.787 126 V N 0.129 119.941 119.914 -0.170 0.000 2.453 126 V HA -0.233 3.889 4.120 0.003 0.000 0.247 126 V C 2.774 178.709 176.094 -0.265 0.000 1.048 126 V CA 1.779 63.975 62.300 -0.173 0.000 1.049 126 V CB -1.263 30.446 31.823 -0.190 0.000 0.672 126 V HN 0.178 nan 8.190 nan 0.000 0.457 127 Q N 0.426 119.885 119.800 -0.568 0.000 2.050 127 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 127 Q C 2.260 178.238 176.000 -0.037 0.000 0.980 127 Q CA 2.155 57.691 55.803 -0.445 0.000 0.840 127 Q CB -0.319 28.211 28.738 -0.346 0.000 0.898 127 Q HN 0.593 nan 8.270 nan 0.000 0.424 128 A N 0.973 123.762 122.820 -0.053 0.000 1.892 128 A HA -0.196 4.126 4.320 0.003 0.000 0.218 128 A C 2.323 179.915 177.584 0.013 0.000 1.188 128 A CA 2.040 54.076 52.037 -0.002 0.000 0.631 128 A CB -1.135 17.853 19.000 -0.020 0.000 0.822 128 A HN 0.610 nan 8.150 nan 0.000 0.447 129 A N -1.934 120.881 122.820 -0.009 0.000 1.930 129 A HA -0.054 4.268 4.320 0.003 0.000 0.217 129 A C 2.090 179.636 177.584 -0.063 0.000 1.175 129 A CA 1.499 53.502 52.037 -0.057 0.000 0.627 129 A CB -0.736 18.203 19.000 -0.102 0.000 0.815 129 A HN 0.593 nan 8.150 nan 0.000 0.443 130 Y N 0.153 120.480 120.300 0.045 0.000 2.293 130 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 130 Y C 2.799 178.776 175.900 0.128 0.000 1.137 130 Y CA 1.590 59.772 58.100 0.137 0.000 1.202 130 Y CB 0.025 38.663 38.460 0.297 0.000 0.990 130 Y HN 0.320 nan 8.280 nan 0.000 0.537 131 Q N 0.449 120.383 119.800 0.223 0.000 2.124 131 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 131 Q C 1.954 178.013 176.000 0.098 0.000 0.977 131 Q CA 1.330 57.227 55.803 0.158 0.000 0.850 131 Q CB -0.242 28.568 28.738 0.119 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.005 120.438 120.400 0.055 0.000 2.097 132 K HA -0.063 4.259 4.320 0.003 0.000 0.205 132 K C 2.211 178.812 176.600 0.002 0.000 1.050 132 K CA 0.976 57.275 56.287 0.020 0.000 0.938 132 K CB 0.028 32.522 32.500 -0.010 0.000 0.718 132 K HN -0.015 nan 8.250 nan 0.000 0.442 133 V N 0.852 120.754 119.914 -0.019 0.000 2.270 133 V HA -0.209 3.913 4.120 0.003 0.000 0.245 133 V C 2.239 178.359 176.094 0.044 0.000 1.043 133 V CA 1.374 63.643 62.300 -0.051 0.000 1.014 133 V CB -0.264 31.464 31.823 -0.159 0.000 0.645 133 V HN 0.085 nan 8.190 nan 0.000 0.447 134 V N 0.133 120.139 119.914 0.153 0.000 2.287 134 V HA -0.305 3.817 4.120 0.003 0.000 0.248 134 V C 2.675 178.827 176.094 0.097 0.000 1.053 134 V CA 2.305 64.722 62.300 0.195 0.000 1.027 134 V CB -0.831 31.122 31.823 0.216 0.000 0.646 134 V HN 0.573 nan 8.190 nan 0.000 0.447 135 A N -0.182 122.680 122.820 0.070 0.000 1.898 135 A HA -0.069 4.253 4.320 0.003 0.000 0.216 135 A C 2.402 179.994 177.584 0.014 0.000 1.181 135 A CA 1.871 53.933 52.037 0.042 0.000 0.620 135 A CB -1.249 17.776 19.000 0.041 0.000 0.819 135 A HN 0.551 nan 8.150 nan 0.000 0.442 136 G N -0.458 108.343 108.800 0.003 0.000 2.446 136 G HA2 -0.147 3.815 3.960 0.003 0.000 0.217 136 G HA3 -0.147 3.815 3.960 0.003 0.000 0.217 136 G C 1.515 176.383 174.900 -0.053 0.000 1.168 136 G CA 1.348 46.436 45.100 -0.020 0.000 0.771 136 G HN 0.325 nan 8.290 nan 0.000 0.551 137 V N 1.532 121.397 119.914 -0.082 0.000 2.343 137 V HA -0.114 4.008 4.120 0.003 0.000 0.247 137 V C 3.326 179.253 176.094 -0.278 0.000 1.051 137 V CA 1.978 64.140 62.300 -0.230 0.000 1.036 137 V CB -0.878 30.809 31.823 -0.227 0.000 0.654 137 V HN 0.486 nan 8.190 nan 0.000 0.451 138 A N 0.113 122.857 122.820 -0.126 0.000 1.883 138 A HA -0.261 4.061 4.320 0.003 0.000 0.217 138 A C 2.134 179.687 177.584 -0.052 0.000 1.186 138 A CA 2.128 54.124 52.037 -0.069 0.000 0.624 138 A CB -0.777 18.258 19.000 0.059 0.000 0.822 138 A HN 0.632 nan 8.150 nan 0.000 0.444 139 N N 0.046 118.730 118.700 -0.026 0.000 2.104 139 N HA -0.169 4.573 4.740 0.003 0.000 0.190 139 N C 2.038 177.563 175.510 0.023 0.000 1.024 139 N CA 1.361 54.417 53.050 0.011 0.000 0.853 139 N CB -0.251 38.243 38.487 0.013 0.000 1.008 139 N HN 0.496 nan 8.380 nan 0.000 0.424 140 A N 1.540 124.342 122.820 -0.029 0.000 1.902 140 A HA -0.077 4.245 4.320 0.003 0.000 0.217 140 A C 2.271 179.864 177.584 0.016 0.000 1.181 140 A CA 0.948 52.996 52.037 0.019 0.000 0.623 140 A CB -0.738 18.299 19.000 0.061 0.000 0.818 140 A HN 0.196 nan 8.150 nan 0.000 0.443 141 L N -1.043 120.043 121.223 -0.229 0.000 2.201 141 L HA -0.140 4.202 4.340 0.003 0.000 0.212 141 L C 2.765 179.664 176.870 0.047 0.000 1.105 141 L CA 0.876 55.509 54.840 -0.345 0.000 0.775 141 L CB -0.213 41.157 42.059 -1.148 0.000 0.913 141 L HN 0.455 nan 8.230 nan 0.000 0.440 142 A N -1.917 120.963 122.820 0.099 0.000 2.178 142 A HA -0.146 4.176 4.320 0.003 0.000 0.211 142 A C 2.108 179.853 177.584 0.268 0.000 1.157 142 A CA 0.258 52.366 52.037 0.118 0.000 0.780 142 A CB -0.699 18.292 19.000 -0.016 0.000 0.828 142 A HN 0.482 nan 8.150 nan 0.000 0.476 143 H N 0.842 120.012 119.070 0.168 0.000 2.353 143 H HA -0.104 4.452 4.556 0.001 0.000 0.298 143 H C 0.568 176.018 175.328 0.203 0.000 1.103 143 H CA 1.740 57.878 56.048 0.150 0.000 1.293 143 H CB 0.125 29.946 29.762 0.098 0.000 1.372 143 H HN 0.232 nan 8.280 nan 0.000 0.501 144 K N 0.691 121.113 120.400 0.036 0.000 2.437 144 K HA 0.009 4.331 4.320 0.003 0.000 0.198 144 K C -0.426 176.270 176.600 0.161 0.000 1.024 144 K CA -0.206 56.062 56.287 -0.032 0.000 1.148 144 K CB -0.274 32.236 32.500 0.018 0.000 0.860 144 K HN 0.249 nan 8.250 nan 0.000 0.515 145 Y N 1.762 122.104 120.300 0.069 0.000 2.411 145 Y HA 0.027 4.586 4.550 0.016 0.000 0.333 145 Y C 1.111 177.070 175.900 0.097 0.000 1.186 145 Y CA 0.118 58.261 58.100 0.072 0.000 1.381 145 Y CB 0.450 38.938 38.460 0.047 0.000 1.273 145 Y HN 0.296 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.559 4.556 0.004 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496