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 1bbb_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 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.320 62.300 0.034 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 H N 5.231 124.288 119.070 -0.022 0.000 2.504 2 H HA 0.655 5.185 4.556 -0.044 0.000 0.322 2 H C -1.337 173.970 175.328 -0.035 0.000 1.055 2 H CA -0.499 55.532 56.048 -0.027 0.000 1.231 2 H CB 1.648 31.398 29.762 -0.021 0.000 1.417 2 H HN 0.753 nan 8.280 nan 0.000 0.472 3 L N 4.761 125.720 121.223 -0.440 0.000 2.307 3 L HA 0.175 4.490 4.340 -0.043 0.000 0.284 3 L C 1.090 177.730 176.870 -0.383 0.000 1.023 3 L CA -0.862 53.798 54.840 -0.300 0.000 0.810 3 L CB 1.863 43.772 42.059 -0.250 0.000 1.231 3 L HN 0.679 nan 8.230 nan 0.000 0.423 4 T N -0.413 114.055 114.554 -0.143 0.000 2.795 4 T HA 0.100 4.425 4.350 -0.043 0.000 0.314 4 T C -1.507 173.128 174.700 -0.109 0.000 1.069 4 T CA -1.175 60.886 62.100 -0.065 0.000 1.071 4 T CB 0.638 69.504 68.868 -0.003 0.000 0.988 4 T HN 0.444 nan 8.240 nan 0.000 0.543 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 1.389 178.649 177.300 -0.065 0.000 1.153 5 P CA 1.350 64.410 63.100 -0.067 0.000 0.858 5 P CB 0.030 31.711 31.700 -0.032 0.000 0.789 6 E N 0.827 120.997 120.200 -0.050 0.000 2.085 6 E HA -0.201 4.123 4.350 -0.043 0.000 0.194 6 E C 1.999 178.562 176.600 -0.063 0.000 0.994 6 E CA 1.237 57.610 56.400 -0.045 0.000 0.801 6 E CB -0.999 28.682 29.700 -0.033 0.000 0.743 6 E HN 0.480 nan 8.360 nan 0.000 0.453 7 E N 0.895 121.047 120.200 -0.080 0.000 2.047 7 E HA -0.122 4.202 4.350 -0.043 0.000 0.191 7 E C 2.164 178.682 176.600 -0.136 0.000 0.987 7 E CA 0.752 57.089 56.400 -0.105 0.000 0.799 7 E CB -0.076 29.556 29.700 -0.112 0.000 0.752 7 E HN 0.136 nan 8.360 nan 0.000 0.449 8 K N 0.680 120.993 120.400 -0.144 0.000 2.097 8 K HA -0.119 4.176 4.320 -0.043 0.000 0.206 8 K C 2.305 178.838 176.600 -0.113 0.000 1.049 8 K CA 1.060 57.255 56.287 -0.154 0.000 0.933 8 K CB 0.037 32.445 32.500 -0.153 0.000 0.717 8 K HN -0.055 nan 8.250 nan 0.000 0.442 9 S N 0.456 116.107 115.700 -0.083 0.000 2.348 9 S HA -0.150 4.294 4.470 -0.043 0.000 0.221 9 S C 1.995 176.571 174.600 -0.040 0.000 1.033 9 S CA 1.269 59.438 58.200 -0.051 0.000 1.010 9 S CB -0.273 62.904 63.200 -0.039 0.000 0.891 9 S HN 0.514 nan 8.310 nan 0.000 0.442 10 A N 1.162 123.953 122.820 -0.049 0.000 1.892 10 A HA -0.112 4.183 4.320 -0.043 0.000 0.218 10 A C 2.352 179.931 177.584 -0.007 0.000 1.188 10 A CA 1.900 53.919 52.037 -0.030 0.000 0.631 10 A CB -1.143 17.830 19.000 -0.044 0.000 0.822 10 A HN 0.342 nan 8.150 nan 0.000 0.447 11 V N -0.708 119.145 119.914 -0.103 0.000 2.233 11 V HA -0.268 3.827 4.120 -0.043 0.000 0.247 11 V C 2.751 178.863 176.094 0.031 0.000 1.050 11 V CA 2.617 64.789 62.300 -0.214 0.000 1.010 11 V CB -1.308 30.224 31.823 -0.486 0.000 0.637 11 V HN 0.622 nan 8.190 nan 0.000 0.444 12 T N -0.011 114.539 114.554 -0.006 0.000 2.665 12 T HA -0.242 4.082 4.350 -0.043 0.000 0.268 12 T C 1.991 176.769 174.700 0.129 0.000 1.035 12 T CA 1.943 64.082 62.100 0.063 0.000 1.151 12 T CB -0.452 68.413 68.868 -0.005 0.000 0.862 12 T HN 0.592 nan 8.240 nan 0.000 0.438 13 A N 0.620 123.483 122.820 0.072 0.000 1.902 13 A HA -0.020 4.275 4.320 -0.043 0.000 0.217 13 A C 2.233 179.851 177.584 0.057 0.000 1.181 13 A CA 1.424 53.494 52.037 0.055 0.000 0.623 13 A CB -0.773 18.239 19.000 0.020 0.000 0.818 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 L N -1.406 119.864 121.223 0.079 0.000 2.109 14 L HA -0.077 4.238 4.340 -0.043 0.000 0.207 14 L C 2.286 179.187 176.870 0.052 0.000 1.086 14 L CA 1.540 56.351 54.840 -0.049 0.000 0.760 14 L CB -0.457 41.611 42.059 0.015 0.000 0.910 14 L HN 0.684 nan 8.230 nan 0.000 0.437 15 W N 0.366 121.713 121.300 0.080 0.000 2.342 15 W HA -0.166 4.467 4.660 -0.044 0.000 0.297 15 W C 1.906 178.478 176.519 0.089 0.000 1.213 15 W CA 1.470 58.890 57.345 0.126 0.000 1.251 15 W CB -0.378 29.175 29.460 0.156 0.000 1.136 15 W HN 0.375 nan 8.180 nan 0.000 0.526 16 G N 0.561 109.463 108.800 0.169 0.000 2.498 16 G HA2 -0.262 3.673 3.960 -0.043 0.000 0.219 16 G HA3 -0.262 3.673 3.960 -0.043 0.000 0.219 16 G C 1.400 176.305 174.900 0.009 0.000 1.119 16 G CA 0.611 45.754 45.100 0.072 0.000 0.766 16 G HN 0.285 nan 8.290 nan 0.000 0.552 17 K N -0.166 120.244 120.400 0.017 0.000 2.404 17 K HA 0.242 4.536 4.320 -0.043 0.000 0.194 17 K C 0.055 176.757 176.600 0.169 0.000 1.023 17 K CA -0.316 56.024 56.287 0.089 0.000 1.094 17 K CB 1.084 33.666 32.500 0.137 0.000 0.841 17 K HN 0.106 nan 8.250 nan 0.000 0.523 18 V N 2.909 122.825 119.914 0.003 0.000 2.530 18 V HA -0.006 4.088 4.120 -0.043 0.000 0.282 18 V C 0.312 176.309 176.094 -0.162 0.000 1.048 18 V CA -0.757 61.483 62.300 -0.099 0.000 0.997 18 V CB 0.842 32.339 31.823 -0.544 0.000 0.987 18 V HN 0.263 nan 8.190 nan 0.000 0.477 19 N N 4.637 123.278 118.700 -0.099 0.000 2.466 19 N HA 0.013 4.728 4.740 -0.043 0.000 0.263 19 N C 0.749 176.191 175.510 -0.112 0.000 1.178 19 N CA 0.268 53.267 53.050 -0.085 0.000 0.983 19 N CB 1.149 39.602 38.487 -0.056 0.000 1.331 19 N HN 0.471 nan 8.380 nan 0.000 0.500 20 V N 2.793 122.631 119.914 -0.126 0.000 2.828 20 V HA -0.157 3.937 4.120 -0.043 0.000 0.260 20 V C 1.265 177.332 176.094 -0.046 0.000 1.101 20 V CA 1.547 63.785 62.300 -0.104 0.000 1.123 20 V CB -0.200 31.570 31.823 -0.089 0.000 0.704 20 V HN 0.577 nan 8.190 nan 0.000 0.493 21 D N -0.949 119.428 120.400 -0.038 0.000 2.289 21 D HA -0.032 4.582 4.640 -0.043 0.000 0.207 21 D C 2.031 178.319 176.300 -0.019 0.000 0.966 21 D CA 0.824 54.812 54.000 -0.020 0.000 0.868 21 D CB 0.369 41.157 40.800 -0.019 0.000 0.943 21 D HN 0.588 nan 8.370 nan 0.000 0.514 22 E N -0.299 119.884 120.200 -0.028 0.000 2.364 22 E HA 0.036 4.360 4.350 -0.043 0.000 0.203 22 E C 2.195 178.781 176.600 -0.023 0.000 0.888 22 E CA 0.030 56.420 56.400 -0.016 0.000 0.989 22 E CB 0.757 30.454 29.700 -0.006 0.000 0.985 22 E HN -0.025 nan 8.360 nan 0.000 0.499 23 V N 1.518 121.395 119.914 -0.061 0.000 2.392 23 V HA -0.210 3.885 4.120 -0.043 0.000 0.249 23 V C 2.373 178.407 176.094 -0.100 0.000 1.059 23 V CA 2.235 64.456 62.300 -0.131 0.000 1.051 23 V CB -0.920 30.770 31.823 -0.223 0.000 0.658 23 V HN 0.361 nan 8.190 nan 0.000 0.455 24 G N -0.070 108.701 108.800 -0.047 0.000 2.418 24 G HA2 -0.137 3.797 3.960 -0.043 0.000 0.217 24 G HA3 -0.137 3.797 3.960 -0.043 0.000 0.217 24 G C 1.607 176.513 174.900 0.009 0.000 1.158 24 G CA 0.889 45.991 45.100 0.004 0.000 0.771 24 G HN 0.586 nan 8.290 nan 0.000 0.545 25 G N 0.070 108.874 108.800 0.006 0.000 2.408 25 G HA2 -0.093 3.841 3.960 -0.043 0.000 0.217 25 G HA3 -0.093 3.841 3.960 -0.043 0.000 0.217 25 G C 1.608 176.505 174.900 -0.007 0.000 1.150 25 G CA 0.921 46.029 45.100 0.013 0.000 0.776 25 G HN 0.358 nan 8.290 nan 0.000 0.542 26 E N 0.716 120.902 120.200 -0.022 0.000 2.051 26 E HA -0.091 4.233 4.350 -0.043 0.000 0.192 26 E C 2.936 179.503 176.600 -0.055 0.000 0.991 26 E CA 1.056 57.437 56.400 -0.032 0.000 0.799 26 E CB -0.249 29.426 29.700 -0.041 0.000 0.748 26 E HN 0.323 nan 8.360 nan 0.000 0.449 27 A N 1.505 124.285 122.820 -0.067 0.000 1.855 27 A HA -0.139 4.156 4.320 -0.043 0.000 0.215 27 A C 2.334 179.904 177.584 -0.022 0.000 1.191 27 A CA 1.013 53.014 52.037 -0.060 0.000 0.613 27 A CB -0.822 18.132 19.000 -0.076 0.000 0.829 27 A HN 0.285 nan 8.150 nan 0.000 0.442 28 L N -0.603 120.617 121.223 -0.005 0.000 2.046 28 L HA -0.150 4.164 4.340 -0.043 0.000 0.208 28 L C 2.608 179.439 176.870 -0.066 0.000 1.077 28 L CA 1.720 56.548 54.840 -0.021 0.000 0.747 28 L CB -0.873 41.184 42.059 -0.002 0.000 0.896 28 L HN 0.492 nan 8.230 nan 0.000 0.432 29 G N -0.466 108.306 108.800 -0.047 0.000 2.459 29 G HA2 -0.289 3.646 3.960 -0.043 0.000 0.217 29 G HA3 -0.289 3.646 3.960 -0.043 0.000 0.217 29 G C 1.628 176.489 174.900 -0.064 0.000 1.183 29 G CA 0.651 45.720 45.100 -0.052 0.000 0.776 29 G HN 0.329 nan 8.290 nan 0.000 0.552 30 R N -0.502 119.960 120.500 -0.063 0.000 2.096 30 R HA 0.012 4.326 4.340 -0.043 0.000 0.235 30 R C 2.513 178.768 176.300 -0.074 0.000 1.127 30 R CA 1.034 57.084 56.100 -0.083 0.000 0.968 30 R CB -0.493 29.754 30.300 -0.090 0.000 0.861 30 R HN 0.379 nan 8.270 nan 0.000 0.440 31 L N 1.111 122.322 121.223 -0.020 0.000 2.012 31 L HA -0.177 4.137 4.340 -0.043 0.000 0.210 31 L C 1.913 178.762 176.870 -0.035 0.000 1.073 31 L CA 1.715 56.586 54.840 0.051 0.000 0.748 31 L CB -0.276 41.819 42.059 0.060 0.000 0.891 31 L HN 0.149 nan 8.230 nan 0.000 0.431 32 L N -1.743 119.433 121.223 -0.079 0.000 2.131 32 L HA -0.175 4.139 4.340 -0.043 0.000 0.210 32 L C 2.299 179.101 176.870 -0.112 0.000 1.092 32 L CA 0.798 55.583 54.840 -0.092 0.000 0.759 32 L CB -0.503 41.501 42.059 -0.092 0.000 0.903 32 L HN 0.176 nan 8.230 nan 0.000 0.435 33 V N -1.167 118.671 119.914 -0.125 0.000 2.379 33 V HA -0.137 3.958 4.120 -0.043 0.000 0.243 33 V C 2.288 178.249 176.094 -0.221 0.000 1.035 33 V CA 0.998 63.216 62.300 -0.136 0.000 1.035 33 V CB 0.300 32.055 31.823 -0.114 0.000 0.673 33 V HN 0.146 nan 8.190 nan 0.000 0.457 34 V N -1.413 118.302 119.914 -0.331 0.000 2.453 34 V HA -0.111 3.983 4.120 -0.043 0.000 0.247 34 V C 0.721 176.302 176.094 -0.856 0.000 1.048 34 V CA 1.328 63.256 62.300 -0.620 0.000 1.049 34 V CB -0.587 30.765 31.823 -0.784 0.000 0.672 34 V HN 0.598 nan 8.190 nan 0.000 0.457 35 Y N 0.302 120.360 120.300 -0.404 0.000 2.787 35 Y HA 0.404 4.939 4.550 -0.025 0.000 0.352 35 Y C -1.787 173.531 175.900 -0.969 0.000 1.027 35 Y CA -2.999 54.514 58.100 -0.979 0.000 1.219 35 Y CB 0.566 38.376 38.460 -1.084 0.000 1.110 35 Y HN 0.122 nan 8.280 nan 0.000 0.614 36 P HA -0.168 nan 4.420 nan 0.000 0.222 36 P C 1.186 178.475 177.300 -0.019 0.000 1.147 36 P CA 1.345 64.365 63.100 -0.135 0.000 0.790 36 P CB -0.043 31.650 31.700 -0.013 0.000 0.780 37 W N 1.145 122.531 121.300 0.143 0.000 2.421 37 W HA -0.116 4.524 4.660 -0.035 0.000 0.270 37 W C 1.716 178.359 176.519 0.207 0.000 1.233 37 W CA 1.649 59.074 57.345 0.134 0.000 1.226 37 W CB -2.516 27.015 29.460 0.118 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.287 113.182 114.554 -0.143 0.000 2.929 38 T HA -0.255 4.069 4.350 -0.043 0.000 0.271 38 T C 1.571 176.499 174.700 0.379 0.000 1.085 38 T CA 1.735 63.953 62.100 0.198 0.000 1.125 38 T CB -0.684 68.194 68.868 0.018 0.000 0.874 38 T HN 0.494 nan 8.240 nan 0.000 0.494 39 Q N 0.543 120.471 119.800 0.213 0.000 2.181 39 Q HA -0.094 4.220 4.340 -0.043 0.000 0.205 39 Q C 2.489 178.597 176.000 0.179 0.000 0.980 39 Q CA 1.248 57.180 55.803 0.216 0.000 0.862 39 Q CB -0.322 28.480 28.738 0.108 0.000 0.905 39 Q HN 0.572 nan 8.270 nan 0.000 0.429 40 R N 0.152 120.716 120.500 0.107 0.000 2.200 40 R HA -0.155 4.159 4.340 -0.043 0.000 0.234 40 R C 1.227 177.375 176.300 -0.253 0.000 1.127 40 R CA 1.117 57.164 56.100 -0.088 0.000 0.989 40 R CB -0.029 30.161 30.300 -0.184 0.000 0.869 40 R HN 0.224 nan 8.270 nan 0.000 0.459 41 F N -1.276 118.594 119.950 -0.134 0.000 2.615 41 F HA 0.067 4.566 4.527 -0.047 0.000 0.297 41 F C 0.618 175.939 175.800 -0.799 0.000 1.124 41 F CA 0.466 58.190 58.000 -0.459 0.000 1.451 41 F CB 0.347 38.977 39.000 -0.617 0.000 1.103 41 F HN -0.079 nan 8.300 nan 0.000 0.569 42 F N -0.376 119.504 119.950 -0.117 0.000 2.855 42 F HA 0.231 4.730 4.527 -0.047 0.000 0.317 42 F C 1.363 177.045 175.800 -0.196 0.000 1.169 42 F CA -0.574 57.175 58.000 -0.418 0.000 1.299 42 F CB -0.618 37.961 39.000 -0.702 0.000 0.962 42 F HN -0.072 nan 8.300 nan 0.000 0.506 43 E N 0.314 120.515 120.200 0.002 0.000 2.118 43 E HA -0.192 4.132 4.350 -0.043 0.000 0.195 43 E C 2.017 178.684 176.600 0.111 0.000 0.992 43 E CA 1.720 58.150 56.400 0.050 0.000 0.804 43 E CB -0.081 29.620 29.700 0.002 0.000 0.741 43 E HN 0.378 nan 8.360 nan 0.000 0.458 44 S N 0.119 115.898 115.700 0.131 0.000 2.603 44 S HA -0.038 4.406 4.470 -0.043 0.000 0.229 44 S C 1.256 176.084 174.600 0.379 0.000 0.972 44 S CA 0.213 58.536 58.200 0.206 0.000 0.935 44 S CB -0.136 63.175 63.200 0.186 0.000 0.769 44 S HN 0.097 nan 8.310 nan 0.000 0.536 45 F N 2.541 122.550 119.950 0.098 0.000 2.780 45 F HA 0.382 4.885 4.527 -0.039 0.000 0.299 45 F C 1.914 177.751 175.800 0.061 0.000 1.146 45 F CA -0.377 57.679 58.000 0.093 0.000 1.428 45 F CB -0.667 38.407 39.000 0.123 0.000 1.115 45 F HN 0.467 nan 8.300 nan 0.000 0.583 46 G N 0.076 109.014 108.800 0.229 0.000 2.513 46 G HA2 -0.253 3.682 3.960 -0.043 0.000 0.227 46 G HA3 -0.253 3.682 3.960 -0.043 0.000 0.227 46 G C -0.777 174.193 174.900 0.116 0.000 1.176 46 G CA -0.317 44.860 45.100 0.130 0.000 0.967 46 G HN 0.142 nan 8.290 nan 0.000 0.587 47 D N 1.397 121.847 120.400 0.084 0.000 2.359 47 D HA 0.485 5.099 4.640 -0.043 0.000 0.250 47 D C 1.042 177.383 176.300 0.068 0.000 1.264 47 D CA 0.159 54.197 54.000 0.064 0.000 0.911 47 D CB -0.136 40.689 40.800 0.042 0.000 1.056 47 D HN 0.469 nan 8.370 nan 0.000 0.499 48 L N 3.123 124.387 121.223 0.068 0.000 3.288 48 L HA 0.152 4.467 4.340 -0.043 0.000 0.293 48 L C 1.737 178.630 176.870 0.037 0.000 1.294 48 L CA -0.279 54.596 54.840 0.058 0.000 1.006 48 L CB 0.334 42.439 42.059 0.078 0.000 1.407 48 L HN 0.319 nan 8.230 nan 0.000 0.592 49 S N -0.104 115.615 115.700 0.032 0.000 2.387 49 S HA -0.030 4.414 4.470 -0.043 0.000 0.226 49 S C 1.014 175.622 174.600 0.013 0.000 1.026 49 S CA 1.312 59.526 58.200 0.023 0.000 0.972 49 S CB 0.025 63.238 63.200 0.022 0.000 0.814 49 S HN 0.533 nan 8.310 nan 0.000 0.477 50 T N -2.907 111.652 114.554 0.009 0.000 2.896 50 T HA 0.596 4.920 4.350 -0.043 0.000 0.297 50 T C -2.606 172.090 174.700 -0.007 0.000 1.108 50 T CA -1.704 60.396 62.100 -0.001 0.000 1.004 50 T CB 1.384 70.252 68.868 -0.001 0.000 1.159 50 T HN -0.204 nan 8.240 nan 0.000 0.499 51 P HA -0.105 nan 4.420 nan 0.000 0.216 51 P C 1.083 178.372 177.300 -0.018 0.000 1.153 51 P CA 1.175 64.259 63.100 -0.026 0.000 0.858 51 P CB 0.016 31.695 31.700 -0.034 0.000 0.789 52 D N -0.683 119.710 120.400 -0.013 0.000 2.117 52 D HA -0.133 4.482 4.640 -0.043 0.000 0.197 52 D C 1.939 178.237 176.300 -0.003 0.000 0.987 52 D CA 1.630 55.625 54.000 -0.009 0.000 0.829 52 D CB -0.499 40.297 40.800 -0.007 0.000 0.961 52 D HN 0.119 nan 8.370 nan 0.000 0.460 53 A N 0.818 123.639 122.820 0.002 0.000 1.929 53 A HA -0.072 4.223 4.320 -0.043 0.000 0.216 53 A C 2.562 180.155 177.584 0.016 0.000 1.176 53 A CA 0.782 52.826 52.037 0.010 0.000 0.628 53 A CB -0.557 18.453 19.000 0.016 0.000 0.816 53 A HN 0.111 nan 8.150 nan 0.000 0.444 54 V N 0.281 120.201 119.914 0.010 0.000 2.307 54 V HA -0.256 3.838 4.120 -0.043 0.000 0.245 54 V C 2.616 178.715 176.094 0.008 0.000 1.045 54 V CA 1.958 64.265 62.300 0.012 0.000 1.024 54 V CB -0.639 31.180 31.823 -0.007 0.000 0.651 54 V HN 0.525 nan 8.190 nan 0.000 0.449 55 M N 0.357 119.955 119.600 -0.004 0.000 2.374 55 M HA -0.008 4.447 4.480 -0.043 0.000 0.264 55 M C 1.926 178.225 176.300 -0.002 0.000 1.067 55 M CA 1.765 57.062 55.300 -0.006 0.000 1.103 55 M CB -1.186 31.407 32.600 -0.012 0.000 1.402 55 M HN 0.459 nan 8.290 nan 0.000 0.444 56 G N 0.056 108.856 108.800 0.000 0.000 3.126 56 G HA2 -0.033 3.902 3.960 -0.043 0.000 0.224 56 G HA3 -0.033 3.902 3.960 -0.043 0.000 0.224 56 G C 0.415 175.315 174.900 -0.001 0.000 1.142 56 G CA -0.303 44.796 45.100 -0.002 0.000 0.759 56 G HN 0.332 nan 8.290 nan 0.000 0.550 57 N N 1.438 120.142 118.700 0.007 0.000 2.452 57 N HA 0.124 4.838 4.740 -0.043 0.000 0.266 57 N C -1.385 174.112 175.510 -0.021 0.000 1.175 57 N CA -1.517 51.536 53.050 0.005 0.000 0.945 57 N CB 2.283 40.795 38.487 0.042 0.000 1.063 57 N HN -0.093 nan 8.380 nan 0.000 0.472 58 P HA -0.081 nan 4.420 nan 0.000 0.217 58 P C 0.738 177.972 177.300 -0.110 0.000 1.150 58 P CA 1.413 64.477 63.100 -0.060 0.000 0.832 58 P CB 0.397 32.065 31.700 -0.055 0.000 0.787 59 K N -0.516 119.757 120.400 -0.211 0.000 2.155 59 K HA -0.020 4.274 4.320 -0.043 0.000 0.203 59 K C 1.997 178.360 176.600 -0.394 0.000 1.052 59 K CA 0.926 56.919 56.287 -0.489 0.000 0.948 59 K CB -0.642 31.301 32.500 -0.927 0.000 0.728 59 K HN 0.012 nan 8.250 nan 0.000 0.448 60 V N 2.127 121.983 119.914 -0.097 0.000 2.358 60 V HA -0.227 3.867 4.120 -0.043 0.000 0.246 60 V C 2.032 178.179 176.094 0.089 0.000 1.047 60 V CA 1.663 64.046 62.300 0.137 0.000 1.035 60 V CB -0.330 31.570 31.823 0.127 0.000 0.658 60 V HN 0.287 nan 8.190 nan 0.000 0.452 61 K N 0.390 120.804 120.400 0.023 0.000 2.097 61 K HA -0.092 4.202 4.320 -0.043 0.000 0.205 61 K C 2.301 178.918 176.600 0.029 0.000 1.050 61 K CA 1.448 57.748 56.287 0.020 0.000 0.938 61 K CB -0.382 32.118 32.500 -0.000 0.000 0.718 61 K HN 0.465 nan 8.250 nan 0.000 0.442 62 A N 1.119 123.946 122.820 0.012 0.000 1.873 62 A HA -0.208 4.086 4.320 -0.043 0.000 0.215 62 A C 1.973 179.606 177.584 0.082 0.000 1.186 62 A CA 1.671 53.722 52.037 0.024 0.000 0.616 62 A CB -0.775 18.217 19.000 -0.014 0.000 0.823 62 A HN 0.328 nan 8.150 nan 0.000 0.442 63 H N -0.253 118.853 119.070 0.059 0.000 2.387 63 H HA -0.032 4.497 4.556 -0.044 0.000 0.299 63 H C 2.164 177.596 175.328 0.173 0.000 1.090 63 H CA 1.623 57.786 56.048 0.192 0.000 1.332 63 H CB -0.492 29.535 29.762 0.442 0.000 1.386 63 H HN 0.377 nan 8.280 nan 0.000 0.516 64 G N 0.366 109.237 108.800 0.118 0.000 2.442 64 G HA2 -0.285 3.649 3.960 -0.043 0.000 0.219 64 G HA3 -0.285 3.649 3.960 -0.043 0.000 0.219 64 G C 1.641 176.565 174.900 0.040 0.000 1.141 64 G CA 0.835 45.976 45.100 0.068 0.000 0.763 64 G HN 0.380 nan 8.290 nan 0.000 0.554 65 K N 0.186 120.603 120.400 0.029 0.000 2.026 65 K HA -0.084 4.210 4.320 -0.043 0.000 0.208 65 K C 2.636 179.262 176.600 0.043 0.000 1.048 65 K CA 1.391 57.700 56.287 0.036 0.000 0.929 65 K CB -0.105 32.412 32.500 0.029 0.000 0.713 65 K HN 0.092 nan 8.250 nan 0.000 0.439 66 K N 0.637 121.028 120.400 -0.014 0.000 2.032 66 K HA -0.117 4.178 4.320 -0.043 0.000 0.209 66 K C 2.022 178.637 176.600 0.025 0.000 1.048 66 K CA 1.054 57.324 56.287 -0.030 0.000 0.927 66 K CB -0.617 31.800 32.500 -0.139 0.000 0.712 66 K HN -0.078 nan 8.250 nan 0.000 0.441 67 V N 1.194 121.111 119.914 0.005 0.000 2.255 67 V HA -0.244 3.850 4.120 -0.043 0.000 0.247 67 V C 2.216 178.515 176.094 0.342 0.000 1.051 67 V CA 1.634 64.037 62.300 0.173 0.000 1.018 67 V CB -0.473 31.468 31.823 0.198 0.000 0.641 67 V HN 0.303 nan 8.190 nan 0.000 0.445 68 L N 0.309 121.710 121.223 0.296 0.000 2.079 68 L HA -0.145 4.170 4.340 -0.043 0.000 0.210 68 L C 2.515 179.648 176.870 0.439 0.000 1.081 68 L CA 2.001 57.084 54.840 0.404 0.000 0.752 68 L CB -1.115 41.085 42.059 0.236 0.000 0.896 68 L HN 0.520 nan 8.230 nan 0.000 0.433 69 G N -0.896 108.070 108.800 0.276 0.000 2.422 69 G HA2 -0.266 3.668 3.960 -0.043 0.000 0.218 69 G HA3 -0.266 3.668 3.960 -0.043 0.000 0.218 69 G C 1.700 176.725 174.900 0.208 0.000 1.146 69 G CA 0.792 46.024 45.100 0.221 0.000 0.769 69 G HN 0.524 nan 8.290 nan 0.000 0.547 70 A N 0.327 123.273 122.820 0.211 0.000 1.898 70 A HA 0.160 4.455 4.320 -0.043 0.000 0.216 70 A C 2.154 179.871 177.584 0.222 0.000 1.181 70 A CA 1.212 53.353 52.037 0.173 0.000 0.620 70 A CB -0.509 18.616 19.000 0.208 0.000 0.819 70 A HN 0.289 nan 8.150 nan 0.000 0.442 71 F N 0.473 120.561 119.950 0.230 0.000 2.171 71 F HA -0.129 4.370 4.527 -0.048 0.000 0.300 71 F C 2.852 178.622 175.800 -0.051 0.000 1.090 71 F CA 1.662 59.732 58.000 0.117 0.000 1.293 71 F CB -0.311 38.750 39.000 0.103 0.000 1.013 71 F HN 0.136 nan 8.300 nan 0.000 0.486 72 S N -0.404 115.444 115.700 0.246 0.000 2.382 72 S HA -0.216 4.228 4.470 -0.043 0.000 0.228 72 S C 1.569 176.197 174.600 0.048 0.000 1.027 72 S CA 1.584 59.859 58.200 0.124 0.000 0.991 72 S CB -0.396 63.030 63.200 0.377 0.000 0.823 72 S HN 0.349 nan 8.310 nan 0.000 0.469 73 D N 0.623 121.071 120.400 0.081 0.000 2.117 73 D HA -0.016 4.598 4.640 -0.043 0.000 0.197 73 D C 2.091 178.428 176.300 0.062 0.000 0.987 73 D CA 1.209 55.236 54.000 0.046 0.000 0.829 73 D CB -0.471 40.263 40.800 -0.111 0.000 0.961 73 D HN 0.408 nan 8.370 nan 0.000 0.460 74 G N 0.117 108.960 108.800 0.071 0.000 2.418 74 G HA2 -0.210 3.725 3.960 -0.043 0.000 0.217 74 G HA3 -0.210 3.725 3.960 -0.043 0.000 0.217 74 G C 1.433 176.346 174.900 0.021 0.000 1.158 74 G CA 0.217 45.408 45.100 0.151 0.000 0.771 74 G HN 0.162 nan 8.290 nan 0.000 0.545 75 L N 1.314 122.483 121.223 -0.090 0.000 2.083 75 L HA 0.095 4.410 4.340 -0.043 0.000 0.209 75 L C 3.052 179.814 176.870 -0.180 0.000 1.083 75 L CA 1.634 56.355 54.840 -0.199 0.000 0.752 75 L CB -0.860 40.967 42.059 -0.387 0.000 0.899 75 L HN 0.292 nan 8.230 nan 0.000 0.433 76 A N -2.572 120.137 122.820 -0.185 0.000 2.206 76 A HA -0.053 4.241 4.320 -0.043 0.000 0.211 76 A C 0.809 177.996 177.584 -0.662 0.000 1.158 76 A CA 0.609 52.418 52.037 -0.380 0.000 0.761 76 A CB -0.434 18.330 19.000 -0.393 0.000 0.801 76 A HN 0.592 nan 8.150 nan 0.000 0.473 77 H N -0.960 118.066 119.070 -0.073 0.000 2.901 77 H HA 0.234 4.764 4.556 -0.043 0.000 0.227 77 H C 0.576 175.877 175.328 -0.045 0.000 1.390 77 H CA -0.327 55.682 56.048 -0.064 0.000 1.120 77 H CB -0.121 29.587 29.762 -0.090 0.000 2.131 77 H HN 0.281 nan 8.280 nan 0.000 0.549 78 L N -0.131 121.098 121.223 0.009 0.000 2.263 78 L HA -0.197 4.117 4.340 -0.043 0.000 0.216 78 L C 2.228 179.113 176.870 0.025 0.000 1.111 78 L CA 1.129 55.969 54.840 0.001 0.000 0.773 78 L CB -0.057 41.966 42.059 -0.061 0.000 0.906 78 L HN 0.230 nan 8.230 nan 0.000 0.439 79 D N 0.427 120.847 120.400 0.033 0.000 2.097 79 D HA -0.172 4.443 4.640 -0.043 0.000 0.195 79 D C 0.997 177.319 176.300 0.037 0.000 0.989 79 D CA 1.195 55.219 54.000 0.040 0.000 0.827 79 D CB 0.076 40.902 40.800 0.043 0.000 0.966 79 D HN 0.134 nan 8.370 nan 0.000 0.456 80 N N -0.106 118.620 118.700 0.044 0.000 2.765 80 N HA 0.080 4.794 4.740 -0.043 0.000 0.277 80 N C 0.322 175.838 175.510 0.010 0.000 1.750 80 N CA -0.208 52.848 53.050 0.009 0.000 0.827 80 N CB 0.135 38.610 38.487 -0.020 0.000 1.200 80 N HN -0.091 nan 8.380 nan 0.000 0.494 81 L N 1.166 122.422 121.223 0.056 0.000 2.056 81 L HA -0.053 4.261 4.340 -0.043 0.000 0.207 81 L C 1.726 178.696 176.870 0.168 0.000 1.078 81 L CA 1.789 56.725 54.840 0.161 0.000 0.749 81 L CB -0.428 41.711 42.059 0.134 0.000 0.901 81 L HN 0.344 nan 8.230 nan 0.000 0.433 82 K N -0.719 119.697 120.400 0.027 0.000 2.026 82 K HA -0.041 4.253 4.320 -0.043 0.000 0.208 82 K C 2.069 178.615 176.600 -0.091 0.000 1.048 82 K CA 1.316 57.556 56.287 -0.079 0.000 0.929 82 K CB -1.601 30.762 32.500 -0.229 0.000 0.713 82 K HN 0.248 nan 8.250 nan 0.000 0.439 83 G N 0.413 109.156 108.800 -0.095 0.000 2.446 83 G HA2 -0.262 3.673 3.960 -0.043 0.000 0.217 83 G HA3 -0.262 3.673 3.960 -0.043 0.000 0.217 83 G C 1.562 176.373 174.900 -0.149 0.000 1.168 83 G CA 1.516 46.548 45.100 -0.114 0.000 0.771 83 G HN 0.349 nan 8.290 nan 0.000 0.551 84 T N 0.763 115.197 114.554 -0.200 0.000 2.720 84 T HA -0.099 4.225 4.350 -0.043 0.000 0.268 84 T C 1.649 176.053 174.700 -0.493 0.000 1.037 84 T CA 1.086 62.949 62.100 -0.395 0.000 1.144 84 T CB -0.277 68.297 68.868 -0.490 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.444 85 F N 0.495 120.357 119.950 -0.147 0.000 2.664 85 F HA 0.512 5.018 4.527 -0.035 0.000 0.303 85 F C 1.977 177.704 175.800 -0.123 0.000 1.092 85 F CA -0.584 57.327 58.000 -0.149 0.000 1.305 85 F CB -0.474 38.409 39.000 -0.195 0.000 1.054 85 F HN 0.068 nan 8.300 nan 0.000 0.565 86 A N 0.145 122.963 122.820 -0.004 0.000 1.884 86 A HA -0.254 4.041 4.320 -0.043 0.000 0.219 86 A C 2.305 179.888 177.584 -0.000 0.000 1.197 86 A CA 2.749 54.778 52.037 -0.013 0.000 0.637 86 A CB -1.191 17.780 19.000 -0.048 0.000 0.827 86 A HN 0.327 nan 8.150 nan 0.000 0.450 87 T N 0.089 114.634 114.554 -0.015 0.000 2.904 87 T HA 0.022 4.347 4.350 -0.043 0.000 0.267 87 T C 1.768 176.490 174.700 0.037 0.000 1.059 87 T CA 1.234 63.333 62.100 -0.002 0.000 1.137 87 T CB -0.277 68.579 68.868 -0.019 0.000 0.879 87 T HN 0.347 nan 8.240 nan 0.000 0.467 88 L N 0.782 122.051 121.223 0.075 0.000 2.156 88 L HA -0.040 4.275 4.340 -0.043 0.000 0.208 88 L C 2.864 179.833 176.870 0.166 0.000 1.095 88 L CA 0.759 55.703 54.840 0.172 0.000 0.770 88 L CB -0.490 41.702 42.059 0.221 0.000 0.914 88 L HN 0.285 nan 8.230 nan 0.000 0.439 89 S N -0.029 115.704 115.700 0.056 0.000 2.356 89 S HA -0.269 4.176 4.470 -0.043 0.000 0.223 89 S C 1.956 176.555 174.600 -0.003 0.000 1.032 89 S CA 1.798 59.991 58.200 -0.011 0.000 1.005 89 S CB -0.120 63.076 63.200 -0.007 0.000 0.867 89 S HN 0.500 nan 8.310 nan 0.000 0.449 90 E N 0.044 120.241 120.200 -0.006 0.000 2.085 90 E HA -0.207 4.118 4.350 -0.043 0.000 0.194 90 E C 2.132 178.700 176.600 -0.053 0.000 0.994 90 E CA 1.505 57.880 56.400 -0.041 0.000 0.801 90 E CB -0.337 29.347 29.700 -0.027 0.000 0.743 90 E HN 0.497 nan 8.360 nan 0.000 0.453 91 L N 0.668 121.882 121.223 -0.014 0.000 1.994 91 L HA -0.175 4.139 4.340 -0.043 0.000 0.208 91 L C 2.026 178.816 176.870 -0.133 0.000 1.071 91 L CA 2.296 57.090 54.840 -0.077 0.000 0.745 91 L CB -0.759 41.254 42.059 -0.077 0.000 0.892 91 L HN 0.186 nan 8.230 nan 0.000 0.431 92 H N -1.704 117.346 119.070 -0.033 0.000 2.395 92 H HA -0.058 4.472 4.556 -0.043 0.000 0.299 92 H C 2.183 177.529 175.328 0.030 0.000 1.070 92 H CA 1.806 57.881 56.048 0.046 0.000 1.356 92 H CB -0.418 29.434 29.762 0.150 0.000 1.401 92 H HN 0.425 nan 8.280 nan 0.000 0.524 93 C N 0.428 119.729 119.300 0.001 0.000 2.793 93 C HA -0.045 4.390 4.460 -0.043 0.000 0.285 93 C C 2.028 176.760 174.990 -0.429 0.000 1.325 93 C CA 0.745 59.557 59.018 -0.343 0.000 1.694 93 C CB -0.307 26.968 27.740 -0.776 0.000 2.151 93 C HN 0.671 nan 8.230 nan 0.000 0.532 94 D N 0.748 120.937 120.400 -0.350 0.000 2.355 94 D HA -0.042 4.572 4.640 -0.043 0.000 0.218 94 D C 1.423 177.478 176.300 -0.409 0.000 1.004 94 D CA 0.666 54.471 54.000 -0.324 0.000 0.880 94 D CB -0.204 40.522 40.800 -0.124 0.000 0.911 94 D HN 0.607 nan 8.370 nan 0.000 0.528 95 K N -0.131 120.038 120.400 -0.385 0.000 2.424 95 K HA 0.245 4.540 4.320 -0.043 0.000 0.198 95 K C 1.936 178.394 176.600 -0.236 0.000 1.190 95 K CA -0.049 56.097 56.287 -0.235 0.000 0.935 95 K CB 0.966 33.392 32.500 -0.124 0.000 1.087 95 K HN 0.009 nan 8.250 nan 0.000 0.524 96 L N 0.066 121.133 121.223 -0.259 0.000 2.575 96 L HA 0.160 4.475 4.340 -0.043 0.000 0.228 96 L C -0.269 176.697 176.870 0.160 0.000 1.075 96 L CA 0.021 54.853 54.840 -0.014 0.000 0.867 96 L CB 0.050 42.089 42.059 -0.034 0.000 1.097 96 L HN 0.316 nan 8.230 nan 0.000 0.485 97 H N -0.230 118.963 119.070 0.206 0.000 2.756 97 H HA -0.103 4.425 4.556 -0.046 0.000 0.315 97 H C -0.222 175.307 175.328 0.335 0.000 1.210 97 H CA 0.093 56.307 56.048 0.277 0.000 1.150 97 H CB -2.041 27.846 29.762 0.208 0.000 1.463 97 H HN 0.021 nan 8.280 nan 0.000 0.427 98 V N 1.079 121.165 119.914 0.287 0.000 2.488 98 V HA 0.006 4.100 4.120 -0.043 0.000 0.277 98 V C 1.135 177.186 176.094 -0.072 0.000 1.046 98 V CA -0.186 62.109 62.300 -0.009 0.000 0.986 98 V CB 1.456 33.136 31.823 -0.239 0.000 0.989 98 V HN 0.395 nan 8.190 nan 0.000 0.475 99 D N 7.284 127.601 120.400 -0.139 0.000 2.458 99 D HA 0.092 4.706 4.640 -0.043 0.000 0.243 99 D C -1.118 174.806 176.300 -0.627 0.000 1.146 99 D CA -1.010 52.788 54.000 -0.336 0.000 0.877 99 D CB 1.283 41.967 40.800 -0.192 0.000 1.176 99 D HN 0.298 nan 8.370 nan 0.000 0.461 100 P HA -0.202 nan 4.420 nan 0.000 0.219 100 P C 0.962 177.991 177.300 -0.451 0.000 1.146 100 P CA 0.942 63.618 63.100 -0.707 0.000 0.808 100 P CB 0.224 31.758 31.700 -0.276 0.000 0.779 101 E N 0.679 120.699 120.200 -0.299 0.000 2.204 101 E HA -0.179 4.146 4.350 -0.043 0.000 0.195 101 E C 1.806 178.314 176.600 -0.153 0.000 0.990 101 E CA 1.226 57.532 56.400 -0.158 0.000 0.821 101 E CB -0.880 28.750 29.700 -0.116 0.000 0.750 101 E HN 0.135 nan 8.360 nan 0.000 0.477 102 N N -0.250 118.302 118.700 -0.247 0.000 2.223 102 N HA -0.135 4.579 4.740 -0.043 0.000 0.185 102 N C 1.349 176.815 175.510 -0.074 0.000 1.016 102 N CA 1.070 54.021 53.050 -0.164 0.000 0.863 102 N CB -0.317 38.078 38.487 -0.152 0.000 0.983 102 N HN 0.243 nan 8.380 nan 0.000 0.429 103 F N 1.464 121.398 119.950 -0.027 0.000 2.134 103 F HA -0.043 4.468 4.527 -0.027 0.000 0.299 103 F C 2.593 178.389 175.800 -0.006 0.000 1.097 103 F CA 0.600 58.578 58.000 -0.037 0.000 1.264 103 F CB -0.930 38.027 39.000 -0.071 0.000 1.001 103 F HN -0.031 nan 8.300 nan 0.000 0.479 104 R N 0.539 121.132 120.500 0.154 0.000 2.081 104 R HA -0.098 4.216 4.340 -0.043 0.000 0.235 104 R C 2.194 178.524 176.300 0.050 0.000 1.131 104 R CA 1.036 57.193 56.100 0.094 0.000 0.960 104 R CB -0.477 29.853 30.300 0.049 0.000 0.856 104 R HN 0.279 nan 8.270 nan 0.000 0.436 105 L N 0.086 121.290 121.223 -0.032 0.000 2.017 105 L HA -0.204 4.111 4.340 -0.043 0.000 0.208 105 L C 2.316 179.187 176.870 0.002 0.000 1.073 105 L CA 0.858 55.615 54.840 -0.138 0.000 0.745 105 L CB -0.617 41.181 42.059 -0.435 0.000 0.894 105 L HN 0.277 nan 8.230 nan 0.000 0.432 106 L N 0.497 121.759 121.223 0.065 0.000 2.046 106 L HA -0.093 4.222 4.340 -0.043 0.000 0.208 106 L C 2.377 179.326 176.870 0.132 0.000 1.077 106 L CA 2.177 57.094 54.840 0.127 0.000 0.747 106 L CB -1.224 40.953 42.059 0.197 0.000 0.896 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 G N -0.905 108.003 108.800 0.180 0.000 2.440 107 G HA2 -0.330 3.604 3.960 -0.043 0.000 0.218 107 G HA3 -0.330 3.604 3.960 -0.043 0.000 0.218 107 G C 1.467 176.422 174.900 0.092 0.000 1.154 107 G CA 1.067 46.278 45.100 0.184 0.000 0.767 107 G HN 0.593 nan 8.290 nan 0.000 0.552 108 N N -0.145 118.609 118.700 0.089 0.000 2.216 108 N HA -0.085 4.629 4.740 -0.043 0.000 0.183 108 N C 2.356 177.899 175.510 0.055 0.000 1.017 108 N CA 1.026 54.124 53.050 0.081 0.000 0.861 108 N CB -0.046 38.495 38.487 0.089 0.000 0.986 108 N HN 0.260 nan 8.380 nan 0.000 0.428 109 V N 1.112 121.063 119.914 0.061 0.000 2.427 109 V HA -0.104 3.990 4.120 -0.043 0.000 0.248 109 V C 1.867 177.925 176.094 -0.061 0.000 1.051 109 V CA 1.155 63.471 62.300 0.026 0.000 1.048 109 V CB -0.533 31.330 31.823 0.067 0.000 0.666 109 V HN 0.315 nan 8.190 nan 0.000 0.456 110 L N -0.018 121.155 121.223 -0.083 0.000 2.012 110 L HA -0.134 4.180 4.340 -0.043 0.000 0.210 110 L C 2.612 179.361 176.870 -0.202 0.000 1.073 110 L CA 2.564 57.296 54.840 -0.181 0.000 0.748 110 L CB -0.404 41.478 42.059 -0.295 0.000 0.891 110 L HN 0.349 nan 8.230 nan 0.000 0.431 111 V N -0.475 119.366 119.914 -0.122 0.000 2.332 111 V HA -0.369 3.725 4.120 -0.043 0.000 0.248 111 V C 2.712 178.661 176.094 -0.242 0.000 1.055 111 V CA 2.008 64.235 62.300 -0.121 0.000 1.038 111 V CB -0.699 31.181 31.823 0.096 0.000 0.651 111 V HN 0.602 nan 8.190 nan 0.000 0.450 112 C N -0.737 118.480 119.300 -0.139 0.000 2.429 112 C HA -0.107 4.327 4.460 -0.043 0.000 0.277 112 C C 2.740 177.603 174.990 -0.212 0.000 1.262 112 C CA 0.930 59.864 59.018 -0.139 0.000 1.733 112 C CB -0.826 26.863 27.740 -0.086 0.000 2.010 112 C HN 0.458 nan 8.230 nan 0.000 0.483 113 V N 0.945 120.708 119.914 -0.252 0.000 2.343 113 V HA -0.212 3.882 4.120 -0.043 0.000 0.247 113 V C 2.320 178.137 176.094 -0.460 0.000 1.051 113 V CA 1.789 63.893 62.300 -0.327 0.000 1.036 113 V CB -0.632 30.980 31.823 -0.351 0.000 0.654 113 V HN 0.549 nan 8.190 nan 0.000 0.451 114 L N 0.173 121.088 121.223 -0.514 0.000 2.017 114 L HA -0.174 4.140 4.340 -0.043 0.000 0.208 114 L C 2.778 179.282 176.870 -0.609 0.000 1.073 114 L CA 1.681 56.187 54.840 -0.557 0.000 0.745 114 L CB -0.900 40.686 42.059 -0.790 0.000 0.894 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -1.048 121.263 122.820 -0.847 0.000 1.902 115 A HA -0.287 4.007 4.320 -0.043 0.000 0.217 115 A C 2.252 179.813 177.584 -0.039 0.000 1.181 115 A CA 1.783 53.584 52.037 -0.393 0.000 0.623 115 A CB -1.019 17.895 19.000 -0.142 0.000 0.818 115 A HN 0.533 nan 8.150 nan 0.000 0.443 116 H N -1.636 117.346 119.070 -0.146 0.000 2.387 116 H HA -0.148 4.383 4.556 -0.041 0.000 0.299 116 H C 2.037 177.366 175.328 0.002 0.000 1.090 116 H CA 1.728 57.759 56.048 -0.029 0.000 1.332 116 H CB -0.085 29.684 29.762 0.013 0.000 1.386 116 H HN 0.755 nan 8.280 nan 0.000 0.516 117 H N -1.258 117.621 119.070 -0.319 0.000 2.333 117 H HA -0.096 4.435 4.556 -0.041 0.000 0.302 117 H C 1.499 176.411 175.328 -0.693 0.000 1.075 117 H CA 1.040 56.713 56.048 -0.624 0.000 1.348 117 H CB 0.092 29.350 29.762 -0.840 0.000 1.393 117 H HN 0.325 nan 8.280 nan 0.000 0.509 118 F N 0.484 120.447 119.950 0.020 0.000 2.776 118 F HA 0.162 4.662 4.527 -0.044 0.000 0.300 118 F C 1.873 177.711 175.800 0.063 0.000 1.116 118 F CA 0.510 58.537 58.000 0.045 0.000 1.375 118 F CB -0.056 39.006 39.000 0.104 0.000 1.109 118 F HN 0.251 nan 8.300 nan 0.000 0.585 119 G N 1.041 109.934 108.800 0.154 0.000 2.634 119 G HA2 -0.458 3.476 3.960 -0.043 0.000 0.309 119 G HA3 -0.458 3.476 3.960 -0.043 0.000 0.309 119 G C 1.219 176.231 174.900 0.185 0.000 1.265 119 G CA 0.750 45.928 45.100 0.130 0.000 0.998 119 G HN 0.274 nan 8.290 nan 0.000 0.551 120 K N 0.475 120.956 120.400 0.135 0.000 2.281 120 K HA -0.010 4.285 4.320 -0.043 0.000 0.203 120 K C 2.392 179.075 176.600 0.139 0.000 1.046 120 K CA 1.730 58.090 56.287 0.121 0.000 0.938 120 K CB -0.128 32.419 32.500 0.079 0.000 0.737 120 K HN 0.519 nan 8.250 nan 0.000 0.458 121 E N -0.613 119.696 120.200 0.181 0.000 2.338 121 E HA -0.095 4.230 4.350 -0.043 0.000 0.197 121 E C -0.217 176.494 176.600 0.185 0.000 1.007 121 E CA 0.411 56.908 56.400 0.162 0.000 0.849 121 E CB 0.061 29.871 29.700 0.185 0.000 0.774 121 E HN 0.142 nan 8.360 nan 0.000 0.506 122 F N 1.943 121.954 119.950 0.102 0.000 2.640 122 F HA 0.107 4.606 4.527 -0.046 0.000 0.354 122 F C 0.308 176.149 175.800 0.068 0.000 1.213 122 F CA -0.489 57.561 58.000 0.082 0.000 1.314 122 F CB -0.512 38.559 39.000 0.117 0.000 1.679 122 F HN -0.203 nan 8.300 nan 0.000 0.622 123 T N 1.141 115.620 114.554 -0.125 0.000 2.802 123 T HA 0.175 4.499 4.350 -0.043 0.000 0.305 123 T C -1.533 173.059 174.700 -0.179 0.000 1.053 123 T CA -1.363 60.679 62.100 -0.097 0.000 1.058 123 T CB 1.082 69.915 68.868 -0.059 0.000 0.988 123 T HN 0.155 nan 8.240 nan 0.000 0.539 124 P HA -0.056 nan 4.420 nan 0.000 0.216 124 P C -1.444 175.795 177.300 -0.101 0.000 1.157 124 P CA 1.429 64.484 63.100 -0.075 0.000 0.880 124 P CB -1.122 30.563 31.700 -0.025 0.000 0.791 125 P HA -0.084 nan 4.420 nan 0.000 0.218 125 P C 1.586 178.819 177.300 -0.111 0.000 1.149 125 P CA 0.960 64.013 63.100 -0.078 0.000 0.817 125 P CB -0.420 31.247 31.700 -0.056 0.000 0.785 126 V N 0.062 119.868 119.914 -0.179 0.000 2.358 126 V HA -0.259 3.836 4.120 -0.043 0.000 0.246 126 V C 2.751 178.684 176.094 -0.269 0.000 1.047 126 V CA 1.883 64.055 62.300 -0.212 0.000 1.035 126 V CB -1.180 30.484 31.823 -0.265 0.000 0.658 126 V HN 0.185 nan 8.190 nan 0.000 0.452 127 Q N -0.004 119.491 119.800 -0.508 0.000 2.050 127 Q HA -0.236 4.079 4.340 -0.043 0.000 0.202 127 Q C 2.273 178.268 176.000 -0.008 0.000 0.980 127 Q CA 2.100 57.706 55.803 -0.329 0.000 0.840 127 Q CB -0.299 28.313 28.738 -0.210 0.000 0.898 127 Q HN 0.617 nan 8.270 nan 0.000 0.424 128 A N 0.936 123.732 122.820 -0.039 0.000 1.892 128 A HA -0.204 4.091 4.320 -0.043 0.000 0.218 128 A C 2.311 179.900 177.584 0.008 0.000 1.188 128 A CA 2.026 54.063 52.037 0.000 0.000 0.631 128 A CB -1.119 17.870 19.000 -0.018 0.000 0.822 128 A HN 0.597 nan 8.150 nan 0.000 0.447 129 A N -1.719 121.086 122.820 -0.025 0.000 1.877 129 A HA -0.096 4.198 4.320 -0.043 0.000 0.216 129 A C 2.112 179.647 177.584 -0.081 0.000 1.186 129 A CA 1.624 53.614 52.037 -0.078 0.000 0.620 129 A CB -0.830 18.086 19.000 -0.140 0.000 0.822 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N 0.286 120.592 120.300 0.010 0.000 2.224 130 Y HA -0.212 4.311 4.550 -0.045 0.000 0.289 130 Y C 2.850 178.803 175.900 0.087 0.000 1.146 130 Y CA 1.789 59.939 58.100 0.083 0.000 1.182 130 Y CB -0.073 38.516 38.460 0.215 0.000 0.983 130 Y HN 0.328 nan 8.280 nan 0.000 0.524 131 Q N 0.443 120.369 119.800 0.210 0.000 2.084 131 Q HA -0.196 4.119 4.340 -0.043 0.000 0.202 131 Q C 2.018 178.076 176.000 0.096 0.000 0.978 131 Q CA 1.505 57.397 55.803 0.149 0.000 0.844 131 Q CB -0.326 28.480 28.738 0.113 0.000 0.898 131 Q HN 0.506 nan 8.270 nan 0.000 0.426 132 K N -0.019 120.413 120.400 0.053 0.000 2.057 132 K HA -0.080 4.215 4.320 -0.043 0.000 0.207 132 K C 2.233 178.846 176.600 0.022 0.000 1.049 132 K CA 1.178 57.481 56.287 0.025 0.000 0.931 132 K CB -0.117 32.381 32.500 -0.003 0.000 0.714 132 K HN -0.035 nan 8.250 nan 0.000 0.440 133 V N 0.797 120.717 119.914 0.010 0.000 2.261 133 V HA -0.222 3.873 4.120 -0.043 0.000 0.246 133 V C 2.193 178.343 176.094 0.093 0.000 1.047 133 V CA 1.506 63.813 62.300 0.012 0.000 1.015 133 V CB -0.339 31.450 31.823 -0.058 0.000 0.642 133 V HN 0.113 nan 8.190 nan 0.000 0.446 134 V N 0.010 120.027 119.914 0.172 0.000 2.407 134 V HA -0.244 3.851 4.120 -0.043 0.000 0.248 134 V C 2.618 178.790 176.094 0.130 0.000 1.055 134 V CA 2.028 64.473 62.300 0.241 0.000 1.049 134 V CB -0.647 31.326 31.823 0.251 0.000 0.662 134 V HN 0.565 nan 8.190 nan 0.000 0.455 135 A N -0.167 122.706 122.820 0.089 0.000 1.929 135 A HA -0.017 4.278 4.320 -0.043 0.000 0.216 135 A C 2.376 179.973 177.584 0.021 0.000 1.176 135 A CA 1.671 53.743 52.037 0.059 0.000 0.628 135 A CB -1.062 17.972 19.000 0.055 0.000 0.816 135 A HN 0.528 nan 8.150 nan 0.000 0.444 136 G N -0.416 108.388 108.800 0.006 0.000 2.421 136 G HA2 -0.120 3.814 3.960 -0.043 0.000 0.216 136 G HA3 -0.120 3.814 3.960 -0.043 0.000 0.216 136 G C 1.521 176.355 174.900 -0.110 0.000 1.171 136 G CA 1.260 46.346 45.100 -0.022 0.000 0.775 136 G HN 0.292 nan 8.290 nan 0.000 0.543 137 V N 1.570 121.374 119.914 -0.184 0.000 2.295 137 V HA -0.140 3.954 4.120 -0.043 0.000 0.246 137 V C 3.349 179.135 176.094 -0.513 0.000 1.049 137 V CA 2.122 64.114 62.300 -0.514 0.000 1.024 137 V CB -0.893 30.563 31.823 -0.611 0.000 0.648 137 V HN 0.476 nan 8.190 nan 0.000 0.447 138 A N 0.180 122.858 122.820 -0.237 0.000 1.933 138 A HA -0.229 4.066 4.320 -0.043 0.000 0.218 138 A C 2.072 179.626 177.584 -0.050 0.000 1.175 138 A CA 1.997 53.963 52.037 -0.118 0.000 0.628 138 A CB -0.644 18.406 19.000 0.084 0.000 0.814 138 A HN 0.603 nan 8.150 nan 0.000 0.444 139 N N 0.383 119.081 118.700 -0.002 0.000 2.142 139 N HA -0.093 4.622 4.740 -0.043 0.000 0.186 139 N C 1.926 177.489 175.510 0.088 0.000 1.023 139 N CA 1.510 54.631 53.050 0.118 0.000 0.852 139 N CB -0.534 38.014 38.487 0.102 0.000 0.998 139 N HN 0.465 nan 8.380 nan 0.000 0.424 140 A N 1.414 124.190 122.820 -0.074 0.000 1.933 140 A HA -0.033 4.261 4.320 -0.043 0.000 0.218 140 A C 2.368 179.859 177.584 -0.155 0.000 1.175 140 A CA 0.796 52.784 52.037 -0.082 0.000 0.628 140 A CB -0.656 18.274 19.000 -0.117 0.000 0.814 140 A HN 0.198 nan 8.150 nan 0.000 0.444 141 L N -0.983 119.983 121.223 -0.428 0.000 2.141 141 L HA -0.150 4.165 4.340 -0.043 0.000 0.209 141 L C 2.790 179.456 176.870 -0.339 0.000 1.094 141 L CA 1.079 55.554 54.840 -0.608 0.000 0.763 141 L CB -0.399 40.885 42.059 -1.291 0.000 0.908 141 L HN 0.463 nan 8.230 nan 0.000 0.437 142 A N -1.812 120.964 122.820 -0.074 0.000 2.235 142 A HA -0.186 4.109 4.320 -0.043 0.000 0.208 142 A C 1.727 179.201 177.584 -0.183 0.000 1.172 142 A CA 0.511 52.649 52.037 0.167 0.000 0.786 142 A CB -0.672 18.493 19.000 0.275 0.000 0.804 142 A HN 0.431 nan 8.150 nan 0.000 0.479 143 H N 0.908 119.912 119.070 -0.110 0.000 2.325 143 H HA -0.167 4.363 4.556 -0.042 0.000 0.293 143 H C 1.696 176.967 175.328 -0.094 0.000 1.106 143 H CA 2.284 58.310 56.048 -0.038 0.000 1.247 143 H CB 0.196 29.970 29.762 0.019 0.000 1.359 143 H HN 0.211 nan 8.280 nan 0.000 0.488 144 K N -0.268 120.064 120.400 -0.114 0.000 2.360 144 K HA -0.130 4.164 4.320 -0.043 0.000 0.201 144 K C 1.598 178.052 176.600 -0.244 0.000 1.046 144 K CA 0.901 57.078 56.287 -0.184 0.000 0.945 144 K CB -0.274 32.096 32.500 -0.217 0.000 0.750 144 K HN 0.488 nan 8.250 nan 0.000 0.464 145 Y N -0.065 120.091 120.300 -0.241 0.000 2.490 145 Y HA 0.000 4.539 4.550 -0.019 0.000 0.285 145 Y C 1.246 177.044 175.900 -0.169 0.000 1.117 145 Y CA 0.133 58.110 58.100 -0.206 0.000 1.262 145 Y CB 0.019 38.343 38.460 -0.227 0.000 1.043 145 Y HN 0.062 nan 8.280 nan 0.000 0.553 146 H N 0.000 119.098 119.070 0.046 0.000 2.539 146 H HA 0.000 4.525 4.556 -0.051 0.000 0.296 146 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 146 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496