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 1hho_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.141 176.094 0.079 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 H N 2.842 121.894 119.070 -0.031 0.000 2.258 2 H HA 0.635 5.162 4.556 -0.049 0.000 0.185 2 H C 0.055 175.358 175.328 -0.041 0.000 0.986 2 H CA 0.339 56.369 56.048 -0.031 0.000 1.166 2 H CB 0.758 30.503 29.762 -0.028 0.000 1.161 2 H HN 0.746 nan 8.280 nan 0.000 0.420 3 L N 3.040 124.289 121.223 0.043 0.000 2.728 3 L HA -0.161 4.151 4.340 -0.048 0.000 0.527 3 L C -0.074 176.629 176.870 -0.278 0.000 1.002 3 L CA 0.668 55.429 54.840 -0.132 0.000 1.273 3 L CB -0.740 41.261 42.059 -0.096 0.000 1.435 3 L HN 0.731 nan 8.230 nan 0.000 0.711 4 T N 1.159 115.508 114.554 -0.342 0.000 2.816 4 T HA 0.445 4.767 4.350 -0.048 0.000 0.282 4 T C -0.950 173.632 174.700 -0.196 0.000 0.993 4 T CA -0.982 60.902 62.100 -0.360 0.000 0.994 4 T CB 1.671 70.330 68.868 -0.349 0.000 1.025 4 T HN 0.508 nan 8.240 nan 0.000 0.529 5 P HA -0.261 nan 4.420 nan 0.000 0.217 5 P C 1.219 178.462 177.300 -0.095 0.000 1.158 5 P CA 1.998 65.038 63.100 -0.099 0.000 0.887 5 P CB -0.019 31.636 31.700 -0.075 0.000 0.792 6 E N 0.335 120.476 120.200 -0.099 0.000 2.072 6 E HA -0.157 4.164 4.350 -0.048 0.000 0.190 6 E C 2.071 178.611 176.600 -0.101 0.000 0.982 6 E CA 0.776 57.124 56.400 -0.086 0.000 0.803 6 E CB -0.798 28.856 29.700 -0.077 0.000 0.755 6 E HN 0.335 nan 8.360 nan 0.000 0.453 7 E N 1.092 121.216 120.200 -0.126 0.000 2.051 7 E HA -0.155 4.166 4.350 -0.048 0.000 0.192 7 E C 2.123 178.624 176.600 -0.164 0.000 0.991 7 E CA 0.727 57.038 56.400 -0.148 0.000 0.799 7 E CB 0.004 29.609 29.700 -0.158 0.000 0.748 7 E HN 0.039 nan 8.360 nan 0.000 0.449 8 K N 0.763 121.075 120.400 -0.147 0.000 2.074 8 K HA -0.164 4.127 4.320 -0.048 0.000 0.209 8 K C 2.391 178.924 176.600 -0.113 0.000 1.048 8 K CA 1.559 57.766 56.287 -0.133 0.000 0.926 8 K CB -0.571 31.866 32.500 -0.104 0.000 0.713 8 K HN 0.124 nan 8.250 nan 0.000 0.444 9 S N 0.048 115.694 115.700 -0.091 0.000 2.399 9 S HA -0.089 4.352 4.470 -0.048 0.000 0.231 9 S C 2.045 176.610 174.600 -0.059 0.000 1.022 9 S CA 1.364 59.526 58.200 -0.063 0.000 0.983 9 S CB -0.015 63.153 63.200 -0.054 0.000 0.803 9 S HN 0.288 nan 8.310 nan 0.000 0.480 10 A N 0.601 123.368 122.820 -0.088 0.000 1.943 10 A HA 0.310 4.602 4.320 -0.048 0.000 0.213 10 A C 2.341 179.873 177.584 -0.088 0.000 1.181 10 A CA 0.958 52.947 52.037 -0.080 0.000 0.653 10 A CB -0.748 18.192 19.000 -0.100 0.000 0.833 10 A HN 0.435 nan 8.150 nan 0.000 0.451 11 V N -0.496 119.287 119.914 -0.218 0.000 2.358 11 V HA -0.182 3.909 4.120 -0.048 0.000 0.246 11 V C 2.742 178.806 176.094 -0.050 0.000 1.047 11 V CA 2.512 64.576 62.300 -0.392 0.000 1.035 11 V CB -0.733 30.767 31.823 -0.539 0.000 0.658 11 V HN 0.574 nan 8.190 nan 0.000 0.452 12 T N -0.080 114.455 114.554 -0.031 0.000 2.770 12 T HA -0.054 4.267 4.350 -0.048 0.000 0.263 12 T C 1.971 176.743 174.700 0.121 0.000 1.039 12 T CA 1.441 63.574 62.100 0.056 0.000 1.142 12 T CB -0.299 68.559 68.868 -0.017 0.000 0.868 12 T HN 0.531 nan 8.240 nan 0.000 0.435 13 A N 0.671 123.529 122.820 0.064 0.000 2.019 13 A HA 0.090 4.381 4.320 -0.048 0.000 0.219 13 A C 2.221 179.836 177.584 0.051 0.000 1.164 13 A CA 0.994 53.063 52.037 0.054 0.000 0.644 13 A CB -0.607 18.404 19.000 0.018 0.000 0.805 13 A HN 0.473 nan 8.150 nan 0.000 0.449 14 L N -2.280 118.987 121.223 0.073 0.000 2.162 14 L HA -0.069 4.243 4.340 -0.048 0.000 0.205 14 L C 2.479 179.373 176.870 0.041 0.000 1.086 14 L CA 0.627 55.403 54.840 -0.106 0.000 0.778 14 L CB -0.316 41.696 42.059 -0.079 0.000 0.928 14 L HN 0.746 nan 8.230 nan 0.000 0.446 15 W N 0.796 122.130 121.300 0.058 0.000 2.402 15 W HA -0.133 4.498 4.660 -0.049 0.000 0.286 15 W C 1.922 178.510 176.519 0.114 0.000 1.221 15 W CA 1.240 58.662 57.345 0.128 0.000 1.257 15 W CB -0.021 29.532 29.460 0.155 0.000 1.120 15 W HN 0.201 nan 8.180 nan 0.000 0.551 16 G N 0.960 109.893 108.800 0.221 0.000 2.446 16 G HA2 -0.308 3.623 3.960 -0.048 0.000 0.217 16 G HA3 -0.308 3.623 3.960 -0.048 0.000 0.217 16 G C 1.545 176.493 174.900 0.080 0.000 1.168 16 G CA 0.994 46.165 45.100 0.118 0.000 0.771 16 G HN 0.206 nan 8.290 nan 0.000 0.551 17 K N -0.084 120.395 120.400 0.131 0.000 2.147 17 K HA 0.034 4.325 4.320 -0.048 0.000 0.205 17 K C 0.777 177.508 176.600 0.218 0.000 1.049 17 K CA 0.026 56.447 56.287 0.224 0.000 0.936 17 K CB -0.195 32.557 32.500 0.419 0.000 0.722 17 K HN 0.171 nan 8.250 nan 0.000 0.446 18 V N 3.674 123.686 119.914 0.163 0.000 2.493 18 V HA -0.073 4.018 4.120 -0.048 0.000 0.292 18 V C 0.510 176.517 176.094 -0.145 0.000 1.016 18 V CA -0.212 62.084 62.300 -0.007 0.000 1.097 18 V CB 0.278 31.876 31.823 -0.376 0.000 0.947 18 V HN 0.277 nan 8.190 nan 0.000 0.479 19 N N 4.869 123.505 118.700 -0.107 0.000 2.400 19 N HA -0.036 4.676 4.740 -0.048 0.000 0.278 19 N C 0.758 176.189 175.510 -0.132 0.000 1.247 19 N CA 0.354 53.344 53.050 -0.101 0.000 0.970 19 N CB 1.260 39.701 38.487 -0.076 0.000 1.312 19 N HN 0.571 nan 8.380 nan 0.000 0.488 20 V N 2.970 122.797 119.914 -0.145 0.000 3.041 20 V HA -0.050 4.041 4.120 -0.048 0.000 0.260 20 V C 1.318 177.368 176.094 -0.072 0.000 1.105 20 V CA 1.370 63.586 62.300 -0.141 0.000 1.125 20 V CB -0.145 31.598 31.823 -0.134 0.000 0.730 20 V HN 0.495 nan 8.190 nan 0.000 0.479 21 D N 0.140 120.507 120.400 -0.055 0.000 2.194 21 D HA -0.045 4.566 4.640 -0.048 0.000 0.204 21 D C 1.794 178.075 176.300 -0.032 0.000 0.964 21 D CA 1.227 55.208 54.000 -0.033 0.000 0.846 21 D CB 0.224 41.008 40.800 -0.026 0.000 0.962 21 D HN 0.653 nan 8.370 nan 0.000 0.490 22 E N -0.163 120.014 120.200 -0.038 0.000 2.526 22 E HA 0.071 4.392 4.350 -0.048 0.000 0.208 22 E C 1.673 178.263 176.600 -0.017 0.000 0.997 22 E CA 0.013 56.401 56.400 -0.019 0.000 0.961 22 E CB 1.456 31.147 29.700 -0.014 0.000 1.030 22 E HN 0.066 nan 8.360 nan 0.000 0.483 23 V N 0.562 120.436 119.914 -0.067 0.000 2.685 23 V HA -0.002 4.089 4.120 -0.048 0.000 0.244 23 V C 2.289 178.306 176.094 -0.128 0.000 1.054 23 V CA 1.720 63.942 62.300 -0.131 0.000 1.076 23 V CB -0.083 31.606 31.823 -0.222 0.000 0.725 23 V HN 0.316 nan 8.190 nan 0.000 0.467 24 G N 0.353 109.102 108.800 -0.086 0.000 2.432 24 G HA2 -0.145 3.786 3.960 -0.048 0.000 0.219 24 G HA3 -0.145 3.786 3.960 -0.048 0.000 0.219 24 G C 1.525 176.410 174.900 -0.025 0.000 1.135 24 G CA 1.017 46.091 45.100 -0.043 0.000 0.767 24 G HN 0.577 nan 8.290 nan 0.000 0.550 25 G N -0.368 108.418 108.800 -0.023 0.000 2.539 25 G HA2 0.016 3.947 3.960 -0.048 0.000 0.215 25 G HA3 0.016 3.947 3.960 -0.048 0.000 0.215 25 G C 1.524 176.411 174.900 -0.022 0.000 1.141 25 G CA 0.576 45.672 45.100 -0.008 0.000 0.806 25 G HN 0.354 nan 8.290 nan 0.000 0.533 26 E N 0.656 120.835 120.200 -0.035 0.000 2.152 26 E HA 0.008 4.330 4.350 -0.048 0.000 0.192 26 E C 2.729 179.283 176.600 -0.077 0.000 0.983 26 E CA 0.848 57.224 56.400 -0.040 0.000 0.818 26 E CB 0.053 29.746 29.700 -0.012 0.000 0.758 26 E HN 0.355 nan 8.360 nan 0.000 0.467 27 A N 0.988 123.755 122.820 -0.090 0.000 1.935 27 A HA -0.022 4.269 4.320 -0.048 0.000 0.214 27 A C 2.168 179.734 177.584 -0.030 0.000 1.178 27 A CA 0.264 52.254 52.037 -0.077 0.000 0.640 27 A CB -0.399 18.539 19.000 -0.103 0.000 0.825 27 A HN 0.229 nan 8.150 nan 0.000 0.447 28 L N -0.289 120.926 121.223 -0.013 0.000 2.131 28 L HA -0.131 4.181 4.340 -0.048 0.000 0.210 28 L C 2.391 179.226 176.870 -0.058 0.000 1.092 28 L CA 1.830 56.663 54.840 -0.012 0.000 0.759 28 L CB -0.908 41.148 42.059 -0.005 0.000 0.903 28 L HN 0.474 nan 8.230 nan 0.000 0.435 29 G N -0.779 107.989 108.800 -0.053 0.000 2.394 29 G HA2 -0.239 3.693 3.960 -0.048 0.000 0.215 29 G HA3 -0.239 3.693 3.960 -0.048 0.000 0.215 29 G C 1.694 176.549 174.900 -0.074 0.000 1.165 29 G CA 0.212 45.275 45.100 -0.062 0.000 0.784 29 G HN 0.272 nan 8.290 nan 0.000 0.535 30 R N -0.717 119.736 120.500 -0.077 0.000 2.120 30 R HA 0.036 4.347 4.340 -0.048 0.000 0.234 30 R C 2.412 178.640 176.300 -0.121 0.000 1.123 30 R CA 0.748 56.784 56.100 -0.108 0.000 0.975 30 R CB -0.330 29.903 30.300 -0.112 0.000 0.866 30 R HN 0.349 nan 8.270 nan 0.000 0.446 31 L N 0.541 121.736 121.223 -0.046 0.000 2.093 31 L HA -0.101 4.210 4.340 -0.048 0.000 0.208 31 L C 1.652 178.493 176.870 -0.048 0.000 1.085 31 L CA 1.615 56.477 54.840 0.036 0.000 0.755 31 L CB -0.013 42.102 42.059 0.094 0.000 0.904 31 L HN 0.135 nan 8.230 nan 0.000 0.435 32 L N -2.467 118.712 121.223 -0.072 0.000 2.341 32 L HA -0.027 4.285 4.340 -0.048 0.000 0.214 32 L C 2.111 178.913 176.870 -0.114 0.000 1.115 32 L CA 0.028 54.826 54.840 -0.069 0.000 0.820 32 L CB -0.327 41.700 42.059 -0.053 0.000 0.944 32 L HN 0.026 nan 8.230 nan 0.000 0.452 33 V N -1.216 118.614 119.914 -0.140 0.000 2.599 33 V HA -0.076 4.015 4.120 -0.048 0.000 0.245 33 V C 2.155 178.106 176.094 -0.238 0.000 1.046 33 V CA 0.831 63.042 62.300 -0.148 0.000 1.065 33 V CB 0.852 32.601 31.823 -0.122 0.000 0.703 33 V HN 0.137 nan 8.190 nan 0.000 0.464 34 V N -1.277 118.413 119.914 -0.373 0.000 2.535 34 V HA -0.020 4.071 4.120 -0.048 0.000 0.246 34 V C 0.487 176.108 176.094 -0.789 0.000 1.045 34 V CA 1.060 62.984 62.300 -0.626 0.000 1.058 34 V CB -0.329 30.995 31.823 -0.831 0.000 0.689 34 V HN 0.578 nan 8.190 nan 0.000 0.461 35 Y N -0.376 119.697 120.300 -0.379 0.000 2.805 35 Y HA 0.414 4.950 4.550 -0.024 0.000 0.339 35 Y C -2.038 173.312 175.900 -0.916 0.000 1.012 35 Y CA -3.084 54.479 58.100 -0.896 0.000 1.262 35 Y CB 0.606 38.481 38.460 -0.974 0.000 1.100 35 Y HN 0.159 nan 8.280 nan 0.000 0.559 36 P HA -0.122 nan 4.420 nan 0.000 0.221 36 P C 1.248 178.519 177.300 -0.048 0.000 1.150 36 P CA 1.302 64.314 63.100 -0.147 0.000 0.800 36 P CB 0.002 31.702 31.700 0.000 0.000 0.787 37 W N 0.316 121.706 121.300 0.151 0.000 2.350 37 W HA -0.167 4.466 4.660 -0.045 0.000 0.289 37 W C 1.690 178.323 176.519 0.190 0.000 1.215 37 W CA 1.706 59.128 57.345 0.127 0.000 1.236 37 W CB -2.678 26.847 29.460 0.108 0.000 1.130 37 W HN -0.060 nan 8.180 nan 0.000 0.541 38 T N -1.333 113.152 114.554 -0.115 0.000 3.007 38 T HA -0.194 4.127 4.350 -0.048 0.000 0.270 38 T C 1.536 176.480 174.700 0.408 0.000 1.107 38 T CA 1.592 63.856 62.100 0.273 0.000 1.118 38 T CB -0.602 68.329 68.868 0.104 0.000 0.889 38 T HN 0.470 nan 8.240 nan 0.000 0.506 39 Q N 0.192 120.123 119.800 0.218 0.000 2.437 39 Q HA 0.109 4.420 4.340 -0.048 0.000 0.210 39 Q C 2.422 178.513 176.000 0.151 0.000 0.972 39 Q CA 0.246 56.199 55.803 0.250 0.000 0.903 39 Q CB -0.250 28.569 28.738 0.135 0.000 0.967 39 Q HN 0.478 nan 8.270 nan 0.000 0.486 40 R N -0.061 120.466 120.500 0.046 0.000 2.228 40 R HA -0.220 4.091 4.340 -0.048 0.000 0.264 40 R C 0.973 177.076 176.300 -0.328 0.000 1.179 40 R CA 1.541 57.519 56.100 -0.203 0.000 0.998 40 R CB -0.150 29.853 30.300 -0.495 0.000 0.885 40 R HN 0.312 nan 8.270 nan 0.000 0.466 41 F N -2.102 117.742 119.950 -0.176 0.000 2.776 41 F HA 0.104 4.599 4.527 -0.053 0.000 0.300 41 F C 0.483 175.733 175.800 -0.917 0.000 1.116 41 F CA 0.205 57.883 58.000 -0.537 0.000 1.375 41 F CB 0.546 39.122 39.000 -0.706 0.000 1.109 41 F HN -0.109 nan 8.300 nan 0.000 0.585 42 F N -0.728 119.144 119.950 -0.130 0.000 2.790 42 F HA 0.231 4.727 4.527 -0.052 0.000 0.371 42 F C 1.221 176.933 175.800 -0.147 0.000 1.293 42 F CA -0.494 57.255 58.000 -0.419 0.000 1.205 42 F CB -0.248 38.351 39.000 -0.668 0.000 1.047 42 F HN -0.112 nan 8.300 nan 0.000 0.510 43 E N 0.228 120.448 120.200 0.033 0.000 2.204 43 E HA -0.163 4.158 4.350 -0.048 0.000 0.194 43 E C 2.174 178.847 176.600 0.121 0.000 0.989 43 E CA 1.483 57.923 56.400 0.068 0.000 0.824 43 E CB 0.022 29.728 29.700 0.011 0.000 0.756 43 E HN 0.422 nan 8.360 nan 0.000 0.477 44 S N -0.226 115.559 115.700 0.141 0.000 2.555 44 S HA -0.039 4.402 4.470 -0.048 0.000 0.230 44 S C 1.439 176.272 174.600 0.389 0.000 0.978 44 S CA 0.444 58.774 58.200 0.215 0.000 0.934 44 S CB -0.327 62.995 63.200 0.202 0.000 0.766 44 S HN 0.252 nan 8.310 nan 0.000 0.533 45 F N 1.535 121.547 119.950 0.102 0.000 2.721 45 F HA 0.410 4.910 4.527 -0.045 0.000 0.301 45 F C 1.608 177.443 175.800 0.060 0.000 1.096 45 F CA 0.049 58.105 58.000 0.093 0.000 1.308 45 F CB 0.745 39.820 39.000 0.125 0.000 1.086 45 F HN 0.574 nan 8.300 nan 0.000 0.587 46 G N 0.645 109.584 108.800 0.233 0.000 2.409 46 G HA2 -0.205 3.726 3.960 -0.048 0.000 0.421 46 G HA3 -0.205 3.726 3.960 -0.048 0.000 0.421 46 G C -1.563 173.405 174.900 0.113 0.000 1.259 46 G CA -0.861 44.315 45.100 0.127 0.000 1.011 46 G HN 0.025 nan 8.290 nan 0.000 0.497 47 D N 0.315 120.759 120.400 0.074 0.000 2.401 47 D HA 0.424 5.035 4.640 -0.048 0.000 0.254 47 D C 1.161 177.500 176.300 0.065 0.000 1.192 47 D CA 0.166 54.202 54.000 0.059 0.000 0.885 47 D CB 0.228 41.050 40.800 0.037 0.000 1.147 47 D HN 0.522 nan 8.370 nan 0.000 0.478 48 L N 3.251 124.514 121.223 0.066 0.000 3.209 48 L HA 0.202 4.513 4.340 -0.048 0.000 0.279 48 L C 1.296 178.186 176.870 0.034 0.000 1.301 48 L CA -0.304 54.568 54.840 0.054 0.000 1.004 48 L CB 0.345 42.447 42.059 0.072 0.000 1.402 48 L HN 0.285 nan 8.230 nan 0.000 0.577 49 S N -0.262 115.455 115.700 0.028 0.000 2.535 49 S HA 0.068 4.510 4.470 -0.048 0.000 0.214 49 S C 0.782 175.389 174.600 0.011 0.000 0.980 49 S CA 0.413 58.626 58.200 0.022 0.000 0.907 49 S CB 0.185 63.399 63.200 0.022 0.000 0.790 49 S HN 0.576 nan 8.310 nan 0.000 0.510 50 T N -0.684 113.874 114.554 0.008 0.000 2.909 50 T HA 0.524 4.845 4.350 -0.048 0.000 0.299 50 T C -2.655 172.041 174.700 -0.006 0.000 1.073 50 T CA -1.716 60.383 62.100 -0.001 0.000 0.999 50 T CB 2.027 70.894 68.868 -0.000 0.000 1.098 50 T HN -0.190 nan 8.240 nan 0.000 0.477 51 P HA 0.060 nan 4.420 nan 0.000 0.226 51 P C 0.662 177.950 177.300 -0.021 0.000 1.153 51 P CA 0.674 63.758 63.100 -0.026 0.000 0.777 51 P CB 0.228 31.904 31.700 -0.040 0.000 0.794 52 D N 0.450 120.842 120.400 -0.014 0.000 2.123 52 D HA -0.039 4.572 4.640 -0.048 0.000 0.200 52 D C 2.005 178.301 176.300 -0.007 0.000 0.976 52 D CA 1.147 55.140 54.000 -0.012 0.000 0.831 52 D CB -0.390 40.404 40.800 -0.010 0.000 0.974 52 D HN 0.094 nan 8.370 nan 0.000 0.469 53 A N 0.737 123.556 122.820 -0.002 0.000 2.121 53 A HA -0.063 4.228 4.320 -0.048 0.000 0.218 53 A C 2.348 179.938 177.584 0.010 0.000 1.154 53 A CA 0.729 52.770 52.037 0.005 0.000 0.679 53 A CB -0.246 18.761 19.000 0.012 0.000 0.795 53 A HN 0.121 nan 8.150 nan 0.000 0.458 54 V N -0.837 119.078 119.914 0.002 0.000 2.725 54 V HA -0.066 4.025 4.120 -0.048 0.000 0.247 54 V C 2.179 178.270 176.094 -0.005 0.000 1.058 54 V CA 1.229 63.531 62.300 0.003 0.000 1.080 54 V CB -0.289 31.527 31.823 -0.011 0.000 0.713 54 V HN 0.496 nan 8.190 nan 0.000 0.465 55 M N 0.045 119.639 119.600 -0.011 0.000 2.502 55 M HA 0.259 4.710 4.480 -0.048 0.000 0.243 55 M C 1.513 177.807 176.300 -0.010 0.000 1.130 55 M CA 0.754 56.046 55.300 -0.013 0.000 1.055 55 M CB -0.031 32.558 32.600 -0.018 0.000 1.457 55 M HN 0.381 nan 8.290 nan 0.000 0.488 56 G N 0.864 109.659 108.800 -0.009 0.000 4.044 56 G HA2 0.061 3.992 3.960 -0.048 0.000 0.297 56 G HA3 0.061 3.992 3.960 -0.048 0.000 0.297 56 G C -0.205 174.688 174.900 -0.012 0.000 1.101 56 G CA -0.270 44.823 45.100 -0.011 0.000 0.884 56 G HN 0.244 nan 8.290 nan 0.000 0.538 57 N N 0.876 119.570 118.700 -0.009 0.000 2.419 57 N HA 0.341 5.052 4.740 -0.048 0.000 0.277 57 N C -2.039 173.447 175.510 -0.040 0.000 1.006 57 N CA -1.951 51.090 53.050 -0.016 0.000 0.923 57 N CB 3.002 41.495 38.487 0.011 0.000 1.140 57 N HN -0.177 nan 8.380 nan 0.000 0.488 58 P HA 0.099 nan 4.420 nan 0.000 0.230 58 P C 0.870 178.094 177.300 -0.127 0.000 1.168 58 P CA 0.765 63.822 63.100 -0.072 0.000 0.793 58 P CB 0.580 32.242 31.700 -0.063 0.000 0.851 59 K N -0.437 119.822 120.400 -0.236 0.000 2.155 59 K HA 0.009 4.300 4.320 -0.048 0.000 0.203 59 K C 1.863 178.233 176.600 -0.383 0.000 1.052 59 K CA 0.937 56.925 56.287 -0.499 0.000 0.948 59 K CB -0.737 31.173 32.500 -0.984 0.000 0.728 59 K HN 0.053 nan 8.250 nan 0.000 0.448 60 V N 2.707 122.536 119.914 -0.142 0.000 2.358 60 V HA -0.260 3.831 4.120 -0.048 0.000 0.246 60 V C 2.273 178.412 176.094 0.075 0.000 1.047 60 V CA 2.008 64.365 62.300 0.095 0.000 1.035 60 V CB -0.427 31.442 31.823 0.076 0.000 0.658 60 V HN 0.426 nan 8.190 nan 0.000 0.452 61 K N 1.148 121.558 120.400 0.016 0.000 2.296 61 K HA 0.107 4.398 4.320 -0.048 0.000 0.200 61 K C 1.999 178.615 176.600 0.027 0.000 1.048 61 K CA 1.279 57.576 56.287 0.015 0.000 0.966 61 K CB -0.353 32.144 32.500 -0.006 0.000 0.754 61 K HN 0.318 nan 8.250 nan 0.000 0.466 62 A N 1.133 123.967 122.820 0.022 0.000 1.968 62 A HA -0.143 4.148 4.320 -0.048 0.000 0.217 62 A C 1.924 179.583 177.584 0.125 0.000 1.169 62 A CA 1.560 53.619 52.037 0.037 0.000 0.638 62 A CB -0.637 18.351 19.000 -0.021 0.000 0.812 62 A HN 0.543 nan 8.150 nan 0.000 0.446 63 H N -0.966 118.146 119.070 0.070 0.000 2.486 63 H HA 0.180 4.707 4.556 -0.050 0.000 0.287 63 H C 2.048 177.468 175.328 0.152 0.000 1.010 63 H CA 1.182 57.335 56.048 0.174 0.000 1.324 63 H CB -0.329 29.651 29.762 0.363 0.000 1.446 63 H HN 0.309 nan 8.280 nan 0.000 0.537 64 G N 0.183 109.028 108.800 0.075 0.000 2.509 64 G HA2 -0.249 3.682 3.960 -0.048 0.000 0.218 64 G HA3 -0.249 3.682 3.960 -0.048 0.000 0.218 64 G C 1.639 176.539 174.900 -0.001 0.000 1.124 64 G CA 0.736 45.845 45.100 0.015 0.000 0.776 64 G HN 0.433 nan 8.290 nan 0.000 0.547 65 K N 0.019 120.420 120.400 0.001 0.000 2.243 65 K HA 0.060 4.352 4.320 -0.048 0.000 0.201 65 K C 2.284 178.898 176.600 0.024 0.000 1.051 65 K CA 0.468 56.763 56.287 0.013 0.000 0.970 65 K CB 0.055 32.562 32.500 0.012 0.000 0.755 65 K HN -0.098 nan 8.250 nan 0.000 0.465 66 K N 0.574 120.960 120.400 -0.023 0.000 2.057 66 K HA -0.069 4.223 4.320 -0.048 0.000 0.207 66 K C 1.907 178.515 176.600 0.013 0.000 1.049 66 K CA 1.162 57.434 56.287 -0.025 0.000 0.931 66 K CB -0.570 31.873 32.500 -0.095 0.000 0.714 66 K HN 0.032 nan 8.250 nan 0.000 0.440 67 V N 1.076 120.972 119.914 -0.031 0.000 2.667 67 V HA -0.105 3.986 4.120 -0.048 0.000 0.252 67 V C 2.145 178.418 176.094 0.297 0.000 1.065 67 V CA 1.092 63.465 62.300 0.122 0.000 1.083 67 V CB -0.384 31.497 31.823 0.097 0.000 0.692 67 V HN 0.173 nan 8.190 nan 0.000 0.468 68 L N 0.179 121.534 121.223 0.220 0.000 2.341 68 L HA 0.098 4.410 4.340 -0.048 0.000 0.214 68 L C 2.550 179.660 176.870 0.400 0.000 1.115 68 L CA 0.968 56.011 54.840 0.338 0.000 0.820 68 L CB -0.918 41.239 42.059 0.163 0.000 0.944 68 L HN 0.451 nan 8.230 nan 0.000 0.452 69 G N 0.527 109.474 108.800 0.244 0.000 2.628 69 G HA2 -0.373 3.559 3.960 -0.048 0.000 0.217 69 G HA3 -0.373 3.559 3.960 -0.048 0.000 0.217 69 G C 1.712 176.742 174.900 0.217 0.000 1.240 69 G CA 0.997 46.212 45.100 0.193 0.000 0.792 69 G HN 0.449 nan 8.290 nan 0.000 0.593 70 A N -0.343 122.588 122.820 0.186 0.000 2.032 70 A HA 0.075 4.366 4.320 -0.048 0.000 0.221 70 A C 2.212 179.876 177.584 0.133 0.000 1.165 70 A CA 1.522 53.616 52.037 0.094 0.000 0.645 70 A CB -0.487 18.615 19.000 0.170 0.000 0.807 70 A HN 0.357 nan 8.150 nan 0.000 0.453 71 F N 0.245 120.348 119.950 0.256 0.000 2.234 71 F HA -0.087 4.408 4.527 -0.053 0.000 0.296 71 F C 2.718 178.592 175.800 0.123 0.000 1.089 71 F CA 1.583 59.730 58.000 0.245 0.000 1.343 71 F CB 0.003 39.190 39.000 0.311 0.000 1.040 71 F HN 0.170 nan 8.300 nan 0.000 0.498 72 S N -0.419 115.551 115.700 0.450 0.000 2.368 72 S HA -0.203 4.239 4.470 -0.048 0.000 0.224 72 S C 1.487 176.186 174.600 0.164 0.000 1.029 72 S CA 1.509 59.946 58.200 0.396 0.000 0.988 72 S CB -0.437 63.063 63.200 0.501 0.000 0.838 72 S HN 0.344 nan 8.310 nan 0.000 0.462 73 D N 1.034 121.506 120.400 0.120 0.000 2.104 73 D HA -0.044 4.567 4.640 -0.048 0.000 0.194 73 D C 2.122 178.427 176.300 0.008 0.000 0.994 73 D CA 1.390 55.417 54.000 0.046 0.000 0.830 73 D CB -0.404 40.316 40.800 -0.133 0.000 0.959 73 D HN 0.418 nan 8.370 nan 0.000 0.452 74 G N -0.066 108.687 108.800 -0.078 0.000 2.396 74 G HA2 -0.176 3.756 3.960 -0.048 0.000 0.214 74 G HA3 -0.176 3.756 3.960 -0.048 0.000 0.214 74 G C 1.441 176.355 174.900 0.024 0.000 1.166 74 G CA 0.124 45.204 45.100 -0.034 0.000 0.793 74 G HN 0.209 nan 8.290 nan 0.000 0.533 75 L N 0.914 122.116 121.223 -0.036 0.000 2.261 75 L HA 0.198 4.509 4.340 -0.048 0.000 0.216 75 L C 1.816 178.610 176.870 -0.128 0.000 1.114 75 L CA 1.556 56.303 54.840 -0.156 0.000 0.777 75 L CB -0.059 41.726 42.059 -0.456 0.000 0.910 75 L HN 0.206 nan 8.230 nan 0.000 0.440 76 A N -2.494 120.282 122.820 -0.074 0.000 3.308 76 A HA 0.431 4.722 4.320 -0.048 0.000 0.275 76 A C -0.195 177.298 177.584 -0.152 0.000 0.950 76 A CA -0.346 51.634 52.037 -0.096 0.000 0.987 76 A CB -0.374 18.571 19.000 -0.092 0.000 1.146 76 A HN 0.388 nan 8.150 nan 0.000 0.488 77 H N 0.149 119.175 119.070 -0.072 0.000 3.893 77 H HA 0.106 4.633 4.556 -0.048 0.000 0.249 77 H C 0.383 175.672 175.328 -0.064 0.000 1.201 77 H CA -0.121 55.881 56.048 -0.075 0.000 1.127 77 H CB -0.148 29.547 29.762 -0.112 0.000 3.336 77 H HN 0.444 nan 8.280 nan 0.000 0.656 78 L N -0.100 121.157 121.223 0.057 0.000 2.622 78 L HA -0.062 4.249 4.340 -0.048 0.000 0.233 78 L C 1.997 178.883 176.870 0.027 0.000 1.156 78 L CA 0.885 55.743 54.840 0.030 0.000 0.866 78 L CB 0.155 42.213 42.059 -0.002 0.000 0.980 78 L HN 0.098 nan 8.230 nan 0.000 0.448 79 D N -0.024 120.400 120.400 0.040 0.000 2.240 79 D HA -0.089 4.522 4.640 -0.048 0.000 0.206 79 D C 0.609 176.912 176.300 0.005 0.000 0.963 79 D CA 0.683 54.696 54.000 0.021 0.000 0.863 79 D CB 0.298 41.113 40.800 0.026 0.000 0.973 79 D HN 0.068 nan 8.370 nan 0.000 0.501 80 N N 0.541 119.246 118.700 0.007 0.000 2.762 80 N HA 0.082 4.794 4.740 -0.048 0.000 0.252 80 N C 0.385 175.863 175.510 -0.053 0.000 1.269 80 N CA -0.323 52.705 53.050 -0.038 0.000 0.799 80 N CB 0.404 38.857 38.487 -0.056 0.000 1.173 80 N HN -0.114 nan 8.380 nan 0.000 0.516 81 L N 1.648 122.859 121.223 -0.019 0.000 2.187 81 L HA -0.073 4.238 4.340 -0.048 0.000 0.213 81 L C 1.451 178.354 176.870 0.055 0.000 1.100 81 L CA 1.748 56.611 54.840 0.038 0.000 0.765 81 L CB -0.234 41.849 42.059 0.040 0.000 0.904 81 L HN 0.392 nan 8.230 nan 0.000 0.437 82 K N -1.676 118.693 120.400 -0.052 0.000 2.168 82 K HA 0.151 4.442 4.320 -0.048 0.000 0.201 82 K C 2.054 178.600 176.600 -0.090 0.000 1.049 82 K CA 0.838 57.059 56.287 -0.109 0.000 0.974 82 K CB -0.854 31.511 32.500 -0.226 0.000 0.792 82 K HN 0.235 nan 8.250 nan 0.000 0.463 83 G N 0.379 109.113 108.800 -0.110 0.000 2.433 83 G HA2 -0.240 3.691 3.960 -0.048 0.000 0.216 83 G HA3 -0.240 3.691 3.960 -0.048 0.000 0.216 83 G C 1.460 176.257 174.900 -0.173 0.000 1.186 83 G CA 1.476 46.501 45.100 -0.124 0.000 0.779 83 G HN 0.247 nan 8.290 nan 0.000 0.543 84 T N 0.396 114.791 114.554 -0.266 0.000 2.803 84 T HA -0.068 4.253 4.350 -0.048 0.000 0.269 84 T C 1.738 176.192 174.700 -0.410 0.000 1.052 84 T CA 0.871 62.697 62.100 -0.457 0.000 1.136 84 T CB -0.258 68.206 68.868 -0.674 0.000 0.864 84 T HN 0.276 nan 8.240 nan 0.000 0.467 85 F N 0.260 120.103 119.950 -0.178 0.000 2.695 85 F HA 0.434 4.938 4.527 -0.039 0.000 0.303 85 F C 2.151 177.880 175.800 -0.119 0.000 1.091 85 F CA -0.476 57.427 58.000 -0.162 0.000 1.300 85 F CB 0.034 38.913 39.000 -0.201 0.000 1.071 85 F HN 0.084 nan 8.300 nan 0.000 0.578 86 A N 0.018 122.863 122.820 0.041 0.000 1.908 86 A HA -0.187 4.105 4.320 -0.048 0.000 0.218 86 A C 2.201 179.799 177.584 0.023 0.000 1.181 86 A CA 2.417 54.468 52.037 0.024 0.000 0.627 86 A CB -1.084 17.910 19.000 -0.009 0.000 0.818 86 A HN 0.310 nan 8.150 nan 0.000 0.445 87 T N 0.068 114.629 114.554 0.012 0.000 2.821 87 T HA -0.032 4.289 4.350 -0.048 0.000 0.267 87 T C 1.812 176.538 174.700 0.042 0.000 1.046 87 T CA 1.314 63.420 62.100 0.010 0.000 1.139 87 T CB -0.271 68.592 68.868 -0.008 0.000 0.871 87 T HN 0.330 nan 8.240 nan 0.000 0.454 88 L N 0.820 122.100 121.223 0.096 0.000 2.095 88 L HA -0.038 4.274 4.340 -0.048 0.000 0.204 88 L C 2.945 179.954 176.870 0.232 0.000 1.080 88 L CA 1.021 55.980 54.840 0.197 0.000 0.759 88 L CB -0.486 41.740 42.059 0.280 0.000 0.914 88 L HN 0.300 nan 8.230 nan 0.000 0.439 89 S N -0.242 115.517 115.700 0.099 0.000 2.374 89 S HA -0.305 4.137 4.470 -0.048 0.000 0.227 89 S C 1.908 176.516 174.600 0.014 0.000 1.037 89 S CA 2.036 60.252 58.200 0.027 0.000 1.024 89 S CB -0.170 63.033 63.200 0.006 0.000 0.861 89 S HN 0.458 nan 8.310 nan 0.000 0.456 90 E N -0.178 120.021 120.200 -0.001 0.000 2.072 90 E HA -0.122 4.199 4.350 -0.048 0.000 0.191 90 E C 2.100 178.661 176.600 -0.064 0.000 0.985 90 E CA 1.223 57.594 56.400 -0.049 0.000 0.801 90 E CB -0.264 29.417 29.700 -0.031 0.000 0.750 90 E HN 0.549 nan 8.360 nan 0.000 0.452 91 L N 0.066 121.273 121.223 -0.027 0.000 2.083 91 L HA -0.144 4.168 4.340 -0.048 0.000 0.209 91 L C 1.487 178.287 176.870 -0.115 0.000 1.083 91 L CA 2.017 56.803 54.840 -0.091 0.000 0.752 91 L CB -0.280 41.714 42.059 -0.110 0.000 0.899 91 L HN 0.151 nan 8.230 nan 0.000 0.433 92 H N -2.583 116.466 119.070 -0.034 0.000 2.595 92 H HA 0.151 4.680 4.556 -0.046 0.000 0.265 92 H C 1.980 177.312 175.328 0.007 0.000 0.953 92 H CA 0.845 56.915 56.048 0.037 0.000 1.197 92 H CB -0.058 29.805 29.762 0.167 0.000 1.438 92 H HN 0.355 nan 8.280 nan 0.000 0.531 93 C N 0.338 119.608 119.300 -0.050 0.000 3.047 93 C HA -0.021 4.411 4.460 -0.048 0.000 0.286 93 C C 1.186 175.924 174.990 -0.420 0.000 1.337 93 C CA 0.592 59.331 59.018 -0.464 0.000 1.696 93 C CB -0.167 27.088 27.740 -0.808 0.000 2.160 93 C HN 0.601 nan 8.230 nan 0.000 0.545 94 D N 0.464 120.653 120.400 -0.352 0.000 2.706 94 D HA 0.123 4.734 4.640 -0.048 0.000 0.236 94 D C 0.697 176.754 176.300 -0.406 0.000 1.231 94 D CA 0.218 54.023 54.000 -0.326 0.000 0.828 94 D CB 0.216 40.943 40.800 -0.122 0.000 1.015 94 D HN 0.439 nan 8.370 nan 0.000 0.484 95 K N -0.208 119.875 120.400 -0.529 0.000 2.826 95 K HA 0.199 4.490 4.320 -0.048 0.000 0.187 95 K C 1.414 177.858 176.600 -0.261 0.000 1.662 95 K CA 0.131 56.225 56.287 -0.323 0.000 1.307 95 K CB 0.779 33.178 32.500 -0.169 0.000 1.792 95 K HN 0.080 nan 8.250 nan 0.000 0.618 96 L N 0.817 121.911 121.223 -0.215 0.000 2.731 96 L HA 0.270 4.581 4.340 -0.048 0.000 0.240 96 L C -0.453 176.540 176.870 0.206 0.000 1.120 96 L CA -0.141 54.710 54.840 0.018 0.000 0.913 96 L CB 0.071 42.154 42.059 0.041 0.000 1.213 96 L HN 0.239 nan 8.230 nan 0.000 0.515 97 H N -0.217 118.983 119.070 0.217 0.000 2.748 97 H HA -0.103 4.423 4.556 -0.051 0.000 0.322 97 H C -0.352 175.188 175.328 0.352 0.000 1.208 97 H CA 0.167 56.386 56.048 0.286 0.000 1.151 97 H CB -1.782 28.109 29.762 0.216 0.000 1.505 97 H HN 0.031 nan 8.280 nan 0.000 0.429 98 V N 1.159 121.295 119.914 0.370 0.000 2.406 98 V HA 0.038 4.130 4.120 -0.048 0.000 0.272 98 V C 0.974 177.060 176.094 -0.014 0.000 1.043 98 V CA -0.404 61.961 62.300 0.109 0.000 0.915 98 V CB 1.570 33.304 31.823 -0.149 0.000 0.988 98 V HN 0.362 nan 8.190 nan 0.000 0.466 99 D N 7.810 128.146 120.400 -0.107 0.000 2.434 99 D HA 0.118 4.730 4.640 -0.048 0.000 0.252 99 D C -1.209 174.679 176.300 -0.687 0.000 1.185 99 D CA -1.046 52.735 54.000 -0.365 0.000 0.886 99 D CB 1.297 41.972 40.800 -0.208 0.000 1.148 99 D HN 0.301 nan 8.370 nan 0.000 0.483 100 P HA -0.233 nan 4.420 nan 0.000 0.220 100 P C 0.820 177.777 177.300 -0.571 0.000 1.142 100 P CA 1.034 63.512 63.100 -1.037 0.000 0.801 100 P CB 0.222 31.677 31.700 -0.407 0.000 0.764 101 E N 0.336 120.304 120.200 -0.387 0.000 2.285 101 E HA -0.116 4.205 4.350 -0.048 0.000 0.194 101 E C 1.400 177.920 176.600 -0.135 0.000 0.997 101 E CA 0.976 57.263 56.400 -0.188 0.000 0.845 101 E CB -0.823 28.787 29.700 -0.149 0.000 0.782 101 E HN 0.269 nan 8.360 nan 0.000 0.491 102 N N -0.643 117.939 118.700 -0.195 0.000 2.494 102 N HA -0.034 4.677 4.740 -0.048 0.000 0.182 102 N C 0.555 176.116 175.510 0.085 0.000 1.076 102 N CA 0.523 53.545 53.050 -0.046 0.000 0.908 102 N CB -0.019 38.469 38.487 0.002 0.000 0.967 102 N HN 0.127 nan 8.380 nan 0.000 0.449 103 F N 1.030 120.961 119.950 -0.031 0.000 2.259 103 F HA 0.084 4.591 4.527 -0.034 0.000 0.298 103 F C 2.137 177.931 175.800 -0.010 0.000 1.088 103 F CA 0.595 58.568 58.000 -0.044 0.000 1.358 103 F CB -0.536 38.413 39.000 -0.084 0.000 1.040 103 F HN -0.038 nan 8.300 nan 0.000 0.505 104 R N 0.065 120.657 120.500 0.153 0.000 2.073 104 R HA -0.042 4.269 4.340 -0.048 0.000 0.229 104 R C 2.279 178.619 176.300 0.067 0.000 1.120 104 R CA 0.848 57.006 56.100 0.097 0.000 0.967 104 R CB -0.511 29.820 30.300 0.052 0.000 0.862 104 R HN 0.249 nan 8.270 nan 0.000 0.436 105 L N 0.388 121.612 121.223 0.001 0.000 1.989 105 L HA -0.248 4.064 4.340 -0.048 0.000 0.211 105 L C 2.374 179.288 176.870 0.073 0.000 1.071 105 L CA 1.075 55.874 54.840 -0.069 0.000 0.749 105 L CB -0.671 41.190 42.059 -0.330 0.000 0.890 105 L HN 0.203 nan 8.230 nan 0.000 0.431 106 L N 0.613 121.905 121.223 0.115 0.000 1.990 106 L HA -0.164 4.148 4.340 -0.048 0.000 0.213 106 L C 2.478 179.425 176.870 0.128 0.000 1.072 106 L CA 2.294 57.222 54.840 0.147 0.000 0.755 106 L CB -1.346 40.832 42.059 0.198 0.000 0.889 106 L HN 0.231 nan 8.230 nan 0.000 0.432 107 G N -0.910 107.994 108.800 0.173 0.000 2.599 107 G HA2 -0.415 3.516 3.960 -0.048 0.000 0.219 107 G HA3 -0.415 3.516 3.960 -0.048 0.000 0.219 107 G C 1.448 176.408 174.900 0.099 0.000 1.193 107 G CA 1.380 46.583 45.100 0.172 0.000 0.778 107 G HN 0.623 nan 8.290 nan 0.000 0.589 108 N N 0.167 118.929 118.700 0.103 0.000 2.309 108 N HA -0.062 4.649 4.740 -0.048 0.000 0.182 108 N C 2.343 177.896 175.510 0.072 0.000 1.018 108 N CA 1.039 54.146 53.050 0.095 0.000 0.876 108 N CB -0.025 38.527 38.487 0.108 0.000 0.972 108 N HN 0.370 nan 8.380 nan 0.000 0.434 109 V N -0.683 119.279 119.914 0.081 0.000 2.719 109 V HA -0.005 4.086 4.120 -0.048 0.000 0.252 109 V C 1.783 177.850 176.094 -0.046 0.000 1.065 109 V CA 0.981 63.306 62.300 0.042 0.000 1.086 109 V CB -0.544 31.326 31.823 0.079 0.000 0.700 109 V HN 0.283 nan 8.190 nan 0.000 0.467 110 L N -0.104 121.084 121.223 -0.057 0.000 2.141 110 L HA -0.057 4.255 4.340 -0.048 0.000 0.209 110 L C 2.513 179.279 176.870 -0.174 0.000 1.094 110 L CA 1.697 56.446 54.840 -0.151 0.000 0.763 110 L CB -0.022 41.896 42.059 -0.235 0.000 0.908 110 L HN 0.329 nan 8.230 nan 0.000 0.437 111 V N -1.171 118.690 119.914 -0.088 0.000 2.548 111 V HA -0.270 3.821 4.120 -0.048 0.000 0.249 111 V C 2.593 178.581 176.094 -0.176 0.000 1.055 111 V CA 1.387 63.630 62.300 -0.095 0.000 1.065 111 V CB -0.332 31.547 31.823 0.094 0.000 0.681 111 V HN 0.554 nan 8.190 nan 0.000 0.462 112 C N -0.374 118.866 119.300 -0.100 0.000 2.432 112 C HA -0.128 4.303 4.460 -0.048 0.000 0.277 112 C C 2.749 177.635 174.990 -0.173 0.000 1.249 112 C CA 1.053 60.008 59.018 -0.105 0.000 1.725 112 C CB -0.813 26.885 27.740 -0.070 0.000 2.028 112 C HN 0.442 nan 8.230 nan 0.000 0.477 113 V N 0.961 120.739 119.914 -0.226 0.000 2.343 113 V HA -0.222 3.869 4.120 -0.048 0.000 0.247 113 V C 2.289 178.125 176.094 -0.431 0.000 1.051 113 V CA 1.843 63.946 62.300 -0.328 0.000 1.036 113 V CB -0.644 30.946 31.823 -0.388 0.000 0.654 113 V HN 0.552 nan 8.190 nan 0.000 0.451 114 L N 0.078 121.047 121.223 -0.423 0.000 2.027 114 L HA -0.104 4.207 4.340 -0.048 0.000 0.206 114 L C 2.793 179.370 176.870 -0.488 0.000 1.074 114 L CA 1.513 56.111 54.840 -0.403 0.000 0.745 114 L CB -0.905 40.737 42.059 -0.694 0.000 0.898 114 L HN 0.338 nan 8.230 nan 0.000 0.433 115 A N -0.867 121.474 122.820 -0.797 0.000 1.948 115 A HA -0.306 3.985 4.320 -0.048 0.000 0.220 115 A C 2.262 179.841 177.584 -0.007 0.000 1.177 115 A CA 1.920 53.713 52.037 -0.407 0.000 0.636 115 A CB -1.069 17.847 19.000 -0.140 0.000 0.815 115 A HN 0.567 nan 8.150 nan 0.000 0.449 116 H N -1.903 117.117 119.070 -0.085 0.000 2.495 116 H HA -0.070 4.458 4.556 -0.046 0.000 0.287 116 H C 1.682 177.064 175.328 0.089 0.000 1.033 116 H CA 1.451 57.522 56.048 0.039 0.000 1.307 116 H CB -0.036 29.773 29.762 0.077 0.000 1.401 116 H HN 0.772 nan 8.280 nan 0.000 0.555 117 H N -1.753 117.167 119.070 -0.249 0.000 2.520 117 H HA 0.003 4.531 4.556 -0.046 0.000 0.279 117 H C 0.990 175.966 175.328 -0.586 0.000 0.990 117 H CA 0.364 56.100 56.048 -0.521 0.000 1.288 117 H CB 0.422 29.795 29.762 -0.648 0.000 1.446 117 H HN 0.303 nan 8.280 nan 0.000 0.538 118 F N 0.093 120.055 119.950 0.019 0.000 2.720 118 F HA 0.169 4.667 4.527 -0.049 0.000 0.301 118 F C 1.981 177.821 175.800 0.067 0.000 1.103 118 F CA 0.208 58.239 58.000 0.051 0.000 1.291 118 F CB 0.696 39.758 39.000 0.104 0.000 1.086 118 F HN 0.187 nan 8.300 nan 0.000 0.592 119 G N 1.518 110.425 108.800 0.179 0.000 2.699 119 G HA2 -0.464 3.468 3.960 -0.048 0.000 0.347 119 G HA3 -0.464 3.468 3.960 -0.048 0.000 0.347 119 G C 1.328 176.356 174.900 0.214 0.000 1.225 119 G CA 1.131 46.322 45.100 0.153 0.000 0.973 119 G HN 0.325 nan 8.290 nan 0.000 0.551 120 K N 1.053 121.547 120.400 0.156 0.000 2.365 120 K HA 0.039 4.330 4.320 -0.048 0.000 0.199 120 K C 2.329 179.023 176.600 0.157 0.000 1.045 120 K CA 1.103 57.471 56.287 0.136 0.000 0.962 120 K CB -0.062 32.491 32.500 0.087 0.000 0.759 120 K HN 0.618 nan 8.250 nan 0.000 0.469 121 E N -0.260 120.062 120.200 0.204 0.000 2.478 121 E HA -0.097 4.224 4.350 -0.048 0.000 0.198 121 E C -0.311 176.416 176.600 0.212 0.000 1.046 121 E CA 0.219 56.730 56.400 0.184 0.000 0.870 121 E CB 0.136 29.959 29.700 0.206 0.000 0.818 121 E HN 0.102 nan 8.360 nan 0.000 0.527 122 F N 2.341 122.356 119.950 0.108 0.000 2.395 122 F HA 0.077 4.574 4.527 -0.051 0.000 0.347 122 F C 0.531 176.379 175.800 0.079 0.000 1.157 122 F CA -0.608 57.448 58.000 0.093 0.000 1.272 122 F CB 0.025 39.103 39.000 0.131 0.000 1.607 122 F HN -0.234 nan 8.300 nan 0.000 0.571 123 T N 1.574 116.064 114.554 -0.106 0.000 2.828 123 T HA 0.263 4.584 4.350 -0.048 0.000 0.290 123 T C -1.721 172.875 174.700 -0.174 0.000 1.019 123 T CA -1.588 60.465 62.100 -0.079 0.000 1.031 123 T CB 1.333 70.166 68.868 -0.059 0.000 1.001 123 T HN 0.168 nan 8.240 nan 0.000 0.531 124 P HA 0.002 nan 4.420 nan 0.000 0.215 124 P C -1.495 175.742 177.300 -0.104 0.000 1.153 124 P CA 1.169 64.226 63.100 -0.071 0.000 0.853 124 P CB -1.183 30.506 31.700 -0.018 0.000 0.788 125 P HA -0.073 nan 4.420 nan 0.000 0.220 125 P C 1.393 178.609 177.300 -0.140 0.000 1.148 125 P CA 1.018 64.060 63.100 -0.097 0.000 0.803 125 P CB -0.299 31.354 31.700 -0.079 0.000 0.782 126 V N -0.426 119.352 119.914 -0.226 0.000 2.725 126 V HA -0.145 3.946 4.120 -0.048 0.000 0.247 126 V C 2.675 178.579 176.094 -0.317 0.000 1.058 126 V CA 1.324 63.466 62.300 -0.263 0.000 1.080 126 V CB -1.077 30.555 31.823 -0.318 0.000 0.713 126 V HN 0.150 nan 8.190 nan 0.000 0.465 127 Q N 1.081 120.565 119.800 -0.526 0.000 2.084 127 Q HA -0.208 4.104 4.340 -0.048 0.000 0.202 127 Q C 2.215 178.221 176.000 0.011 0.000 0.978 127 Q CA 2.196 57.815 55.803 -0.308 0.000 0.844 127 Q CB -0.352 28.265 28.738 -0.201 0.000 0.898 127 Q HN 0.556 nan 8.270 nan 0.000 0.426 128 A N 0.868 123.667 122.820 -0.036 0.000 1.948 128 A HA -0.176 4.115 4.320 -0.048 0.000 0.220 128 A C 2.290 179.870 177.584 -0.007 0.000 1.177 128 A CA 1.895 53.929 52.037 -0.004 0.000 0.636 128 A CB -1.019 17.965 19.000 -0.026 0.000 0.815 128 A HN 0.619 nan 8.150 nan 0.000 0.449 129 A N -2.150 120.639 122.820 -0.053 0.000 1.929 129 A HA 0.022 4.313 4.320 -0.048 0.000 0.216 129 A C 2.055 179.572 177.584 -0.112 0.000 1.176 129 A CA 1.353 53.321 52.037 -0.115 0.000 0.628 129 A CB -0.615 18.259 19.000 -0.209 0.000 0.816 129 A HN 0.539 nan 8.150 nan 0.000 0.444 130 Y N 0.208 120.510 120.300 0.004 0.000 2.395 130 Y HA -0.098 4.422 4.550 -0.050 0.000 0.293 130 Y C 2.641 178.591 175.900 0.084 0.000 1.123 130 Y CA 1.367 59.509 58.100 0.070 0.000 1.227 130 Y CB 0.080 38.659 38.460 0.198 0.000 1.012 130 Y HN 0.310 nan 8.280 nan 0.000 0.552 131 Q N 0.315 120.243 119.800 0.213 0.000 2.172 131 Q HA -0.137 4.174 4.340 -0.048 0.000 0.200 131 Q C 1.876 177.944 176.000 0.114 0.000 0.964 131 Q CA 1.190 57.090 55.803 0.161 0.000 0.855 131 Q CB -0.201 28.609 28.738 0.121 0.000 0.918 131 Q HN 0.491 nan 8.270 nan 0.000 0.444 132 K N 0.016 120.462 120.400 0.076 0.000 2.211 132 K HA -0.032 4.259 4.320 -0.048 0.000 0.203 132 K C 2.089 178.721 176.600 0.054 0.000 1.050 132 K CA 0.917 57.234 56.287 0.051 0.000 0.945 132 K CB 0.174 32.687 32.500 0.022 0.000 0.732 132 K HN -0.006 nan 8.250 nan 0.000 0.451 133 V N 0.473 120.426 119.914 0.066 0.000 2.446 133 V HA -0.131 3.960 4.120 -0.048 0.000 0.244 133 V C 2.139 178.315 176.094 0.137 0.000 1.039 133 V CA 0.985 63.324 62.300 0.064 0.000 1.045 133 V CB 0.003 31.834 31.823 0.013 0.000 0.681 133 V HN 0.038 nan 8.190 nan 0.000 0.459 134 V N 0.450 120.491 119.914 0.211 0.000 2.427 134 V HA -0.224 3.867 4.120 -0.048 0.000 0.248 134 V C 2.712 178.894 176.094 0.146 0.000 1.051 134 V CA 1.950 64.415 62.300 0.274 0.000 1.048 134 V CB -0.599 31.380 31.823 0.260 0.000 0.666 134 V HN 0.542 nan 8.190 nan 0.000 0.456 135 A N -0.007 122.877 122.820 0.106 0.000 1.940 135 A HA -0.133 4.158 4.320 -0.048 0.000 0.219 135 A C 2.346 179.944 177.584 0.024 0.000 1.176 135 A CA 2.054 54.130 52.037 0.065 0.000 0.631 135 A CB -1.075 17.962 19.000 0.061 0.000 0.814 135 A HN 0.556 nan 8.150 nan 0.000 0.446 136 G N -1.065 107.744 108.800 0.016 0.000 2.408 136 G HA2 0.032 3.963 3.960 -0.048 0.000 0.215 136 G HA3 0.032 3.963 3.960 -0.048 0.000 0.215 136 G C 1.455 176.303 174.900 -0.087 0.000 1.156 136 G CA 1.026 46.118 45.100 -0.013 0.000 0.793 136 G HN 0.302 nan 8.290 nan 0.000 0.535 137 V N 1.527 121.370 119.914 -0.119 0.000 2.358 137 V HA -0.072 4.019 4.120 -0.048 0.000 0.246 137 V C 3.292 179.098 176.094 -0.479 0.000 1.047 137 V CA 1.898 63.960 62.300 -0.396 0.000 1.035 137 V CB -0.680 30.839 31.823 -0.507 0.000 0.658 137 V HN 0.431 nan 8.190 nan 0.000 0.452 138 A N 0.212 122.908 122.820 -0.206 0.000 1.972 138 A HA -0.200 4.091 4.320 -0.048 0.000 0.219 138 A C 2.023 179.595 177.584 -0.020 0.000 1.169 138 A CA 1.813 53.797 52.037 -0.087 0.000 0.635 138 A CB -0.559 18.499 19.000 0.098 0.000 0.810 138 A HN 0.588 nan 8.150 nan 0.000 0.446 139 N N 0.028 118.709 118.700 -0.031 0.000 2.409 139 N HA 0.011 4.722 4.740 -0.048 0.000 0.179 139 N C 1.762 177.263 175.510 -0.014 0.000 1.032 139 N CA 1.171 54.242 53.050 0.036 0.000 0.898 139 N CB -0.240 38.270 38.487 0.038 0.000 0.971 139 N HN 0.488 nan 8.380 nan 0.000 0.441 140 A N 0.734 123.454 122.820 -0.167 0.000 1.898 140 A HA 0.082 4.373 4.320 -0.048 0.000 0.214 140 A C 2.286 179.756 177.584 -0.190 0.000 1.183 140 A CA 0.511 52.440 52.037 -0.180 0.000 0.622 140 A CB -0.483 18.425 19.000 -0.154 0.000 0.824 140 A HN 0.137 nan 8.150 nan 0.000 0.444 141 L N -0.681 120.287 121.223 -0.425 0.000 2.141 141 L HA -0.081 4.230 4.340 -0.048 0.000 0.209 141 L C 2.511 179.355 176.870 -0.042 0.000 1.094 141 L CA 0.990 55.562 54.840 -0.447 0.000 0.763 141 L CB -0.177 41.211 42.059 -1.117 0.000 0.908 141 L HN 0.388 nan 8.230 nan 0.000 0.437 142 A N -2.164 120.770 122.820 0.190 0.000 2.302 142 A HA -0.079 4.212 4.320 -0.048 0.000 0.219 142 A C 1.567 179.390 177.584 0.398 0.000 1.243 142 A CA 0.131 52.525 52.037 0.594 0.000 0.856 142 A CB -0.793 18.556 19.000 0.582 0.000 0.893 142 A HN 0.399 nan 8.150 nan 0.000 0.491 143 H N -0.890 118.172 119.070 -0.014 0.000 2.551 143 H HA 0.191 4.717 4.556 -0.050 0.000 0.266 143 H C 1.185 176.310 175.328 -0.338 0.000 0.977 143 H CA 0.963 56.771 56.048 -0.400 0.000 1.163 143 H CB 0.327 29.916 29.762 -0.288 0.000 1.381 143 H HN 0.108 nan 8.280 nan 0.000 0.581 144 K N -0.037 120.318 120.400 -0.075 0.000 2.577 144 K HA 0.053 4.344 4.320 -0.048 0.000 0.210 144 K C -0.407 176.151 176.600 -0.070 0.000 1.048 144 K CA -0.113 56.108 56.287 -0.110 0.000 1.188 144 K CB -0.519 31.926 32.500 -0.091 0.000 0.910 144 K HN 0.367 nan 8.250 nan 0.000 0.483 145 Y N -0.856 119.569 120.300 0.208 0.000 2.458 145 Y HA 0.152 4.686 4.550 -0.027 0.000 0.256 145 Y C 0.184 176.209 175.900 0.209 0.000 1.159 145 Y CA -0.305 57.938 58.100 0.238 0.000 1.261 145 Y CB 0.298 38.912 38.460 0.257 0.000 1.119 145 Y HN 0.081 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.091 119.070 0.035 0.000 2.539 146 H HA 0.000 4.527 4.556 -0.049 0.000 0.296 146 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 146 H CB 0.000 29.642 29.762 -0.199 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496