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 1xz2_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 0.000 176.097 176.094 0.006 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 H N 4.963 124.007 119.070 -0.045 0.000 2.782 2 H HA 0.623 5.182 4.556 0.006 0.000 0.285 2 H C -1.378 173.920 175.328 -0.049 0.000 1.093 2 H CA -0.061 55.960 56.048 -0.044 0.000 1.410 2 H CB 0.958 30.699 29.762 -0.034 0.000 1.439 2 H HN 0.578 nan 8.280 nan 0.000 0.469 3 L N 4.684 125.587 121.223 -0.534 0.000 2.325 3 L HA 0.215 4.558 4.340 0.006 0.000 0.278 3 L C 1.011 177.497 176.870 -0.640 0.000 1.023 3 L CA -0.971 53.608 54.840 -0.436 0.000 0.811 3 L CB 1.995 43.892 42.059 -0.269 0.000 1.249 3 L HN 0.657 nan 8.230 nan 0.000 0.431 4 T N -1.335 112.999 114.554 -0.366 0.000 2.813 4 T HA 0.184 4.537 4.350 0.006 0.000 0.297 4 T C -1.932 172.668 174.700 -0.167 0.000 1.036 4 T CA -1.432 60.540 62.100 -0.215 0.000 1.044 4 T CB 0.970 69.808 68.868 -0.051 0.000 0.993 4 T HN 0.345 nan 8.240 nan 0.000 0.535 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 1.736 178.994 177.300 -0.071 0.000 1.153 5 P CA 1.209 64.261 63.100 -0.081 0.000 0.858 5 P CB -0.003 31.668 31.700 -0.047 0.000 0.789 6 E N 0.534 120.700 120.200 -0.056 0.000 2.150 6 E HA -0.196 4.158 4.350 0.006 0.000 0.193 6 E C 1.651 178.216 176.600 -0.059 0.000 0.985 6 E CA 1.248 57.620 56.400 -0.046 0.000 0.814 6 E CB -0.961 28.720 29.700 -0.032 0.000 0.752 6 E HN 0.373 nan 8.360 nan 0.000 0.466 7 E N 1.357 121.508 120.200 -0.081 0.000 2.047 7 E HA -0.109 4.245 4.350 0.006 0.000 0.191 7 E C 2.175 178.701 176.600 -0.123 0.000 0.987 7 E CA 0.981 57.320 56.400 -0.101 0.000 0.799 7 E CB -0.049 29.579 29.700 -0.120 0.000 0.752 7 E HN 0.226 nan 8.360 nan 0.000 0.449 8 K N 0.565 120.884 120.400 -0.135 0.000 2.044 8 K HA -0.150 4.173 4.320 0.006 0.000 0.210 8 K C 2.429 178.973 176.600 -0.093 0.000 1.049 8 K CA 1.563 57.769 56.287 -0.135 0.000 0.927 8 K CB -0.128 32.293 32.500 -0.131 0.000 0.713 8 K HN -0.053 nan 8.250 nan 0.000 0.443 9 S N 0.529 116.189 115.700 -0.066 0.000 2.368 9 S HA -0.170 4.304 4.470 0.006 0.000 0.225 9 S C 2.057 176.647 174.600 -0.016 0.000 1.030 9 S CA 1.279 59.458 58.200 -0.035 0.000 0.999 9 S CB -0.231 62.952 63.200 -0.028 0.000 0.844 9 S HN 0.460 nan 8.310 nan 0.000 0.459 10 A N 1.052 123.858 122.820 -0.022 0.000 1.902 10 A HA -0.040 4.283 4.320 0.006 0.000 0.217 10 A C 2.346 179.965 177.584 0.060 0.000 1.181 10 A CA 1.489 53.533 52.037 0.012 0.000 0.623 10 A CB -0.889 18.110 19.000 -0.001 0.000 0.818 10 A HN 0.339 nan 8.150 nan 0.000 0.443 11 V N -0.354 119.540 119.914 -0.034 0.000 2.261 11 V HA -0.234 3.889 4.120 0.006 0.000 0.246 11 V C 2.766 178.918 176.094 0.095 0.000 1.047 11 V CA 2.535 64.767 62.300 -0.112 0.000 1.015 11 V CB -1.301 30.272 31.823 -0.416 0.000 0.642 11 V HN 0.598 nan 8.190 nan 0.000 0.446 12 T N 0.359 114.934 114.554 0.035 0.000 2.720 12 T HA -0.182 4.171 4.350 0.006 0.000 0.268 12 T C 2.035 176.826 174.700 0.152 0.000 1.037 12 T CA 1.712 63.867 62.100 0.092 0.000 1.144 12 T CB -0.452 68.428 68.868 0.020 0.000 0.864 12 T HN 0.571 nan 8.240 nan 0.000 0.444 13 A N 0.977 123.858 122.820 0.102 0.000 1.902 13 A HA 0.010 4.333 4.320 0.006 0.000 0.217 13 A C 2.246 179.882 177.584 0.087 0.000 1.181 13 A CA 1.249 53.334 52.037 0.081 0.000 0.623 13 A CB -0.807 18.220 19.000 0.044 0.000 0.818 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 L N -1.394 119.897 121.223 0.112 0.000 2.056 14 L HA -0.096 4.247 4.340 0.006 0.000 0.207 14 L C 2.269 179.204 176.870 0.107 0.000 1.078 14 L CA 1.610 56.445 54.840 -0.009 0.000 0.749 14 L CB -0.451 41.618 42.059 0.018 0.000 0.901 14 L HN 0.689 nan 8.230 nan 0.000 0.433 15 W N 0.138 121.512 121.300 0.124 0.000 2.425 15 W HA -0.091 4.572 4.660 0.005 0.000 0.277 15 W C 1.904 178.496 176.519 0.121 0.000 1.231 15 W CA 1.077 58.524 57.345 0.170 0.000 1.248 15 W CB -0.249 29.343 29.460 0.220 0.000 1.117 15 W HN 0.379 nan 8.180 nan 0.000 0.568 16 G N 0.748 109.663 108.800 0.191 0.000 2.479 16 G HA2 -0.278 3.685 3.960 0.006 0.000 0.220 16 G HA3 -0.278 3.685 3.960 0.006 0.000 0.220 16 G C 1.433 176.352 174.900 0.032 0.000 1.115 16 G CA 0.677 45.834 45.100 0.095 0.000 0.757 16 G HN 0.280 nan 8.290 nan 0.000 0.560 17 K N -0.314 120.113 120.400 0.046 0.000 2.374 17 K HA 0.243 4.567 4.320 0.006 0.000 0.196 17 K C 0.034 176.701 176.600 0.110 0.000 1.023 17 K CA -0.287 56.071 56.287 0.118 0.000 1.103 17 K CB 1.177 33.831 32.500 0.256 0.000 0.848 17 K HN 0.109 nan 8.250 nan 0.000 0.528 18 V N 2.932 122.790 119.914 -0.094 0.000 2.530 18 V HA 0.026 4.149 4.120 0.006 0.000 0.282 18 V C 0.104 175.991 176.094 -0.345 0.000 1.048 18 V CA -0.739 61.381 62.300 -0.300 0.000 0.997 18 V CB 0.915 32.252 31.823 -0.811 0.000 0.987 18 V HN 0.231 nan 8.190 nan 0.000 0.477 19 N N 4.631 123.150 118.700 -0.302 0.000 2.469 19 N HA 0.142 4.885 4.740 0.006 0.000 0.239 19 N C 0.766 176.131 175.510 -0.241 0.000 1.053 19 N CA -0.024 52.890 53.050 -0.226 0.000 0.937 19 N CB 1.577 39.954 38.487 -0.183 0.000 1.163 19 N HN 0.376 nan 8.380 nan 0.000 0.509 20 V N 3.300 123.097 119.914 -0.196 0.000 2.324 20 V HA -0.272 3.852 4.120 0.006 0.000 0.250 20 V C 1.394 177.445 176.094 -0.072 0.000 1.060 20 V CA 1.826 64.057 62.300 -0.116 0.000 1.042 20 V CB -0.375 31.456 31.823 0.014 0.000 0.650 20 V HN 0.591 nan 8.190 nan 0.000 0.450 21 D N -0.397 119.966 120.400 -0.062 0.000 2.116 21 D HA -0.218 4.425 4.640 0.006 0.000 0.193 21 D C 2.184 178.440 176.300 -0.073 0.000 0.998 21 D CA 1.839 55.809 54.000 -0.049 0.000 0.836 21 D CB -0.196 40.579 40.800 -0.042 0.000 0.951 21 D HN 0.659 nan 8.370 nan 0.000 0.449 22 E N 0.210 120.343 120.200 -0.111 0.000 2.046 22 E HA -0.112 4.241 4.350 0.006 0.000 0.190 22 E C 2.051 178.562 176.600 -0.148 0.000 0.982 22 E CA 0.707 57.029 56.400 -0.130 0.000 0.800 22 E CB 0.112 29.710 29.700 -0.171 0.000 0.756 22 E HN 0.007 nan 8.360 nan 0.000 0.449 23 V N 0.880 120.677 119.914 -0.195 0.000 2.407 23 V HA -0.170 3.953 4.120 0.006 0.000 0.248 23 V C 2.389 178.415 176.094 -0.112 0.000 1.055 23 V CA 1.842 64.027 62.300 -0.192 0.000 1.049 23 V CB -0.852 30.817 31.823 -0.257 0.000 0.662 23 V HN 0.526 nan 8.190 nan 0.000 0.455 24 G N 0.174 108.926 108.800 -0.080 0.000 2.421 24 G HA2 -0.164 3.800 3.960 0.006 0.000 0.216 24 G HA3 -0.164 3.800 3.960 0.006 0.000 0.216 24 G C 1.637 176.508 174.900 -0.048 0.000 1.171 24 G CA 0.932 46.005 45.100 -0.046 0.000 0.775 24 G HN 0.576 nan 8.290 nan 0.000 0.543 25 G N 0.045 108.816 108.800 -0.049 0.000 2.422 25 G HA2 -0.112 3.851 3.960 0.006 0.000 0.218 25 G HA3 -0.112 3.851 3.960 0.006 0.000 0.218 25 G C 1.615 176.487 174.900 -0.046 0.000 1.146 25 G CA 0.993 46.068 45.100 -0.041 0.000 0.769 25 G HN 0.433 nan 8.290 nan 0.000 0.547 26 E N 0.427 120.591 120.200 -0.059 0.000 2.072 26 E HA -0.058 4.295 4.350 0.006 0.000 0.191 26 E C 2.958 179.526 176.600 -0.052 0.000 0.985 26 E CA 0.892 57.260 56.400 -0.054 0.000 0.801 26 E CB -0.132 29.533 29.700 -0.058 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.452 27 A N 1.150 123.936 122.820 -0.056 0.000 1.873 27 A HA -0.163 4.161 4.320 0.006 0.000 0.215 27 A C 2.160 179.724 177.584 -0.034 0.000 1.186 27 A CA 1.028 53.036 52.037 -0.048 0.000 0.616 27 A CB -0.604 18.360 19.000 -0.060 0.000 0.823 27 A HN 0.241 nan 8.150 nan 0.000 0.442 28 L N 0.158 121.359 121.223 -0.036 0.000 2.046 28 L HA -0.013 4.330 4.340 0.006 0.000 0.208 28 L C 2.426 179.268 176.870 -0.046 0.000 1.077 28 L CA 2.247 57.067 54.840 -0.033 0.000 0.747 28 L CB -1.072 40.965 42.059 -0.037 0.000 0.896 28 L HN 0.321 nan 8.230 nan 0.000 0.432 29 G N -0.924 107.849 108.800 -0.046 0.000 2.446 29 G HA2 -0.281 3.682 3.960 0.006 0.000 0.217 29 G HA3 -0.281 3.682 3.960 0.006 0.000 0.217 29 G C 1.785 176.652 174.900 -0.055 0.000 1.168 29 G CA 0.809 45.881 45.100 -0.047 0.000 0.771 29 G HN 0.369 nan 8.290 nan 0.000 0.551 30 R N -0.620 119.847 120.500 -0.056 0.000 2.096 30 R HA 0.012 4.355 4.340 0.006 0.000 0.235 30 R C 2.500 178.759 176.300 -0.068 0.000 1.127 30 R CA 1.001 57.057 56.100 -0.074 0.000 0.968 30 R CB -0.477 29.779 30.300 -0.074 0.000 0.861 30 R HN 0.369 nan 8.270 nan 0.000 0.440 31 L N 0.670 121.884 121.223 -0.016 0.000 2.013 31 L HA -0.195 4.149 4.340 0.006 0.000 0.212 31 L C 1.780 178.642 176.870 -0.014 0.000 1.073 31 L CA 1.730 56.598 54.840 0.046 0.000 0.753 31 L CB -0.349 41.748 42.059 0.062 0.000 0.890 31 L HN 0.097 nan 8.230 nan 0.000 0.432 32 L N -1.492 119.707 121.223 -0.039 0.000 2.201 32 L HA -0.084 4.259 4.340 0.006 0.000 0.212 32 L C 2.285 179.104 176.870 -0.085 0.000 1.105 32 L CA 1.087 55.899 54.840 -0.047 0.000 0.775 32 L CB -0.746 41.287 42.059 -0.043 0.000 0.913 32 L HN 0.126 nan 8.230 nan 0.000 0.440 33 V N -2.039 117.811 119.914 -0.107 0.000 2.426 33 V HA -0.103 4.020 4.120 0.006 0.000 0.242 33 V C 2.256 178.225 176.094 -0.210 0.000 1.036 33 V CA 0.914 63.139 62.300 -0.125 0.000 1.044 33 V CB 0.141 31.900 31.823 -0.106 0.000 0.688 33 V HN 0.146 nan 8.190 nan 0.000 0.462 34 V N -1.255 118.471 119.914 -0.314 0.000 2.453 34 V HA -0.104 4.019 4.120 0.006 0.000 0.247 34 V C 0.682 176.272 176.094 -0.840 0.000 1.048 34 V CA 1.318 63.276 62.300 -0.570 0.000 1.049 34 V CB -0.541 30.845 31.823 -0.728 0.000 0.672 34 V HN 0.614 nan 8.190 nan 0.000 0.457 35 Y N -0.509 119.538 120.300 -0.422 0.000 2.748 35 Y HA 0.404 4.957 4.550 0.005 0.000 0.359 35 Y C -1.932 173.422 175.900 -0.911 0.000 1.030 35 Y CA -2.852 54.651 58.100 -0.996 0.000 1.169 35 Y CB 0.497 38.280 38.460 -1.129 0.000 1.127 35 Y HN 0.164 nan 8.280 nan 0.000 0.644 36 P HA -0.167 nan 4.420 nan 0.000 0.221 36 P C 1.188 178.491 177.300 0.006 0.000 1.145 36 P CA 1.390 64.427 63.100 -0.106 0.000 0.795 36 P CB -0.091 31.623 31.700 0.022 0.000 0.775 37 W N 0.340 121.693 121.300 0.087 0.000 2.421 37 W HA -0.089 4.573 4.660 0.004 0.000 0.270 37 W C 1.477 178.022 176.519 0.044 0.000 1.233 37 W CA 1.408 58.778 57.345 0.041 0.000 1.226 37 W CB -2.487 26.989 29.460 0.028 0.000 1.121 37 W HN -0.058 nan 8.180 nan 0.000 0.579 38 T N -1.568 112.932 114.554 -0.089 0.000 3.051 38 T HA -0.143 4.210 4.350 0.006 0.000 0.269 38 T C 1.471 176.330 174.700 0.264 0.000 1.127 38 T CA 1.326 63.506 62.100 0.134 0.000 1.107 38 T CB -0.528 68.402 68.868 0.103 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 1.102 120.997 119.800 0.159 0.000 2.439 39 Q HA -0.076 4.268 4.340 0.006 0.000 0.211 39 Q C 2.488 178.520 176.000 0.054 0.000 0.978 39 Q CA 0.948 56.873 55.803 0.204 0.000 0.897 39 Q CB -0.333 28.469 28.738 0.105 0.000 0.956 39 Q HN 0.769 nan 8.270 nan 0.000 0.483 40 R N -0.036 120.377 120.500 -0.144 0.000 2.159 40 R HA -0.149 4.194 4.340 0.006 0.000 0.237 40 R C 1.048 177.013 176.300 -0.559 0.000 1.131 40 R CA 1.484 57.359 56.100 -0.374 0.000 0.982 40 R CB -0.472 29.511 30.300 -0.527 0.000 0.868 40 R HN 0.217 nan 8.270 nan 0.000 0.453 41 F N -0.238 119.471 119.950 -0.402 0.000 2.789 41 F HA 0.228 4.757 4.527 0.004 0.000 0.300 41 F C 0.426 175.615 175.800 -1.018 0.000 1.132 41 F CA 0.110 57.643 58.000 -0.777 0.000 1.404 41 F CB 0.367 38.680 39.000 -1.145 0.000 1.114 41 F HN -0.102 nan 8.300 nan 0.000 0.584 42 F N -0.523 119.318 119.950 -0.182 0.000 2.841 42 F HA 0.236 4.766 4.527 0.006 0.000 0.358 42 F C 1.276 176.918 175.800 -0.262 0.000 1.261 42 F CA -0.532 57.169 58.000 -0.498 0.000 1.233 42 F CB -0.258 38.264 39.000 -0.796 0.000 1.008 42 F HN -0.088 nan 8.300 nan 0.000 0.507 43 E N 0.290 120.481 120.200 -0.014 0.000 2.153 43 E HA -0.185 4.169 4.350 0.006 0.000 0.194 43 E C 2.163 178.830 176.600 0.112 0.000 0.988 43 E CA 1.676 58.102 56.400 0.042 0.000 0.811 43 E CB -0.090 29.613 29.700 0.005 0.000 0.746 43 E HN 0.445 nan 8.360 nan 0.000 0.466 44 S N 0.108 115.896 115.700 0.146 0.000 2.555 44 S HA -0.020 4.453 4.470 0.006 0.000 0.230 44 S C 1.656 176.482 174.600 0.376 0.000 0.978 44 S CA 0.192 58.523 58.200 0.218 0.000 0.934 44 S CB -0.605 62.719 63.200 0.206 0.000 0.766 44 S HN 0.238 nan 8.310 nan 0.000 0.533 45 F N 2.131 122.141 119.950 0.100 0.000 2.558 45 F HA 0.281 4.809 4.527 0.003 0.000 0.298 45 F C 1.934 177.763 175.800 0.048 0.000 1.119 45 F CA 0.149 58.194 58.000 0.076 0.000 1.451 45 F CB -0.000 39.050 39.000 0.084 0.000 1.091 45 F HN 0.616 nan 8.300 nan 0.000 0.563 46 G N 0.066 109.005 108.800 0.232 0.000 2.337 46 G HA2 -0.195 3.768 3.960 0.006 0.000 0.197 46 G HA3 -0.195 3.768 3.960 0.006 0.000 0.197 46 G C -1.556 173.410 174.900 0.110 0.000 1.238 46 G CA -0.682 44.497 45.100 0.132 0.000 1.119 46 G HN 0.012 nan 8.290 nan 0.000 0.514 47 D N 0.976 121.422 120.400 0.076 0.000 2.317 47 D HA 0.441 5.084 4.640 0.006 0.000 0.252 47 D C 1.036 177.372 176.300 0.060 0.000 1.174 47 D CA -0.047 53.988 54.000 0.058 0.000 0.866 47 D CB 0.728 41.551 40.800 0.039 0.000 1.127 47 D HN 0.364 nan 8.370 nan 0.000 0.467 48 L N 3.088 124.346 121.223 0.058 0.000 3.066 48 L HA 0.036 4.379 4.340 0.006 0.000 0.265 48 L C 1.861 178.749 176.870 0.031 0.000 1.232 48 L CA -0.137 54.733 54.840 0.051 0.000 1.031 48 L CB 0.322 42.421 42.059 0.067 0.000 1.379 48 L HN 0.296 nan 8.230 nan 0.000 0.563 49 S N -1.753 113.963 115.700 0.026 0.000 2.522 49 S HA -0.008 4.466 4.470 0.006 0.000 0.227 49 S C 0.993 175.598 174.600 0.009 0.000 0.986 49 S CA 0.411 58.622 58.200 0.018 0.000 0.929 49 S CB -0.404 62.807 63.200 0.019 0.000 0.769 49 S HN 0.479 nan 8.310 nan 0.000 0.529 50 T N -2.649 111.908 114.554 0.005 0.000 2.906 50 T HA 0.583 4.937 4.350 0.006 0.000 0.295 50 T C -2.751 171.942 174.700 -0.011 0.000 1.061 50 T CA -1.914 60.183 62.100 -0.004 0.000 1.000 50 T CB 1.799 70.665 68.868 -0.004 0.000 1.103 50 T HN -0.242 nan 8.240 nan 0.000 0.486 51 P HA -0.078 nan 4.420 nan 0.000 0.215 51 P C 1.122 178.408 177.300 -0.023 0.000 1.157 51 P CA 1.099 64.181 63.100 -0.030 0.000 0.874 51 P CB 0.054 31.731 31.700 -0.038 0.000 0.790 52 D N -0.689 119.701 120.400 -0.018 0.000 2.117 52 D HA -0.131 4.512 4.640 0.006 0.000 0.197 52 D C 1.966 178.260 176.300 -0.009 0.000 0.987 52 D CA 1.555 55.546 54.000 -0.014 0.000 0.829 52 D CB -0.456 40.337 40.800 -0.012 0.000 0.961 52 D HN 0.077 nan 8.370 nan 0.000 0.460 53 A N 1.104 123.922 122.820 -0.004 0.000 1.865 53 A HA -0.159 4.164 4.320 0.006 0.000 0.217 53 A C 2.624 180.212 177.584 0.007 0.000 1.191 53 A CA 1.418 53.457 52.037 0.004 0.000 0.623 53 A CB -0.928 18.079 19.000 0.011 0.000 0.826 53 A HN 0.121 nan 8.150 nan 0.000 0.444 54 V N 0.320 120.236 119.914 0.004 0.000 2.252 54 V HA -0.337 3.787 4.120 0.006 0.000 0.249 54 V C 2.674 178.765 176.094 -0.005 0.000 1.056 54 V CA 2.261 64.564 62.300 0.005 0.000 1.022 54 V CB -0.769 31.048 31.823 -0.010 0.000 0.641 54 V HN 0.556 nan 8.190 nan 0.000 0.445 55 M N 0.497 120.087 119.600 -0.016 0.000 2.296 55 M HA 0.002 4.485 4.480 0.006 0.000 0.265 55 M C 2.002 178.290 176.300 -0.020 0.000 1.064 55 M CA 1.750 57.037 55.300 -0.022 0.000 1.109 55 M CB -1.671 30.913 32.600 -0.026 0.000 1.396 55 M HN 0.433 nan 8.290 nan 0.000 0.430 56 G N -0.011 108.780 108.800 -0.015 0.000 3.088 56 G HA2 -0.040 3.924 3.960 0.006 0.000 0.217 56 G HA3 -0.040 3.924 3.960 0.006 0.000 0.217 56 G C 0.521 175.410 174.900 -0.019 0.000 1.159 56 G CA -0.333 44.757 45.100 -0.017 0.000 0.760 56 G HN 0.399 nan 8.290 nan 0.000 0.550 57 N N 1.253 119.945 118.700 -0.014 0.000 2.452 57 N HA 0.108 4.852 4.740 0.006 0.000 0.266 57 N C -1.589 173.889 175.510 -0.054 0.000 1.175 57 N CA -1.231 51.807 53.050 -0.021 0.000 0.945 57 N CB 2.173 40.668 38.487 0.014 0.000 1.063 57 N HN -0.106 nan 8.380 nan 0.000 0.472 58 P HA -0.051 nan 4.420 nan 0.000 0.219 58 P C 0.696 177.901 177.300 -0.157 0.000 1.150 58 P CA 1.349 64.394 63.100 -0.092 0.000 0.814 58 P CB 0.377 32.028 31.700 -0.081 0.000 0.787 59 K N -0.695 119.535 120.400 -0.282 0.000 2.155 59 K HA -0.021 4.302 4.320 0.006 0.000 0.203 59 K C 1.909 178.214 176.600 -0.492 0.000 1.052 59 K CA 0.834 56.758 56.287 -0.606 0.000 0.948 59 K CB -0.610 31.174 32.500 -1.193 0.000 0.728 59 K HN -0.006 nan 8.250 nan 0.000 0.448 60 V N 1.720 121.539 119.914 -0.158 0.000 2.307 60 V HA -0.255 3.868 4.120 0.006 0.000 0.245 60 V C 2.033 178.142 176.094 0.025 0.000 1.045 60 V CA 1.707 64.050 62.300 0.070 0.000 1.024 60 V CB -0.333 31.524 31.823 0.057 0.000 0.651 60 V HN 0.245 nan 8.190 nan 0.000 0.449 61 K N 0.281 120.665 120.400 -0.026 0.000 2.020 61 K HA -0.193 4.130 4.320 0.006 0.000 0.212 61 K C 2.290 178.886 176.600 -0.007 0.000 1.050 61 K CA 1.758 58.031 56.287 -0.023 0.000 0.929 61 K CB -0.554 31.924 32.500 -0.037 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.443 62 A N 0.466 123.275 122.820 -0.018 0.000 1.902 62 A HA -0.231 4.092 4.320 0.006 0.000 0.217 62 A C 1.988 179.630 177.584 0.097 0.000 1.181 62 A CA 1.950 53.994 52.037 0.013 0.000 0.623 62 A CB -0.744 18.240 19.000 -0.026 0.000 0.818 62 A HN 0.393 nan 8.150 nan 0.000 0.443 63 H N -0.383 118.704 119.070 0.028 0.000 2.428 63 H HA 0.049 4.610 4.556 0.008 0.000 0.296 63 H C 2.163 177.553 175.328 0.103 0.000 1.062 63 H CA 1.362 57.487 56.048 0.127 0.000 1.350 63 H CB -0.589 29.343 29.762 0.283 0.000 1.403 63 H HN 0.337 nan 8.280 nan 0.000 0.533 64 G N 0.576 109.386 108.800 0.017 0.000 2.442 64 G HA2 -0.279 3.684 3.960 0.006 0.000 0.219 64 G HA3 -0.279 3.684 3.960 0.006 0.000 0.219 64 G C 1.577 176.457 174.900 -0.033 0.000 1.141 64 G CA 0.904 45.978 45.100 -0.043 0.000 0.763 64 G HN 0.421 nan 8.290 nan 0.000 0.554 65 K N 0.233 120.632 120.400 -0.002 0.000 2.057 65 K HA -0.008 4.316 4.320 0.006 0.000 0.206 65 K C 2.422 179.046 176.600 0.039 0.000 1.050 65 K CA 1.097 57.396 56.287 0.020 0.000 0.935 65 K CB -0.140 32.375 32.500 0.024 0.000 0.715 65 K HN 0.192 nan 8.250 nan 0.000 0.439 66 K N 1.057 121.474 120.400 0.028 0.000 2.002 66 K HA -0.128 4.195 4.320 0.006 0.000 0.209 66 K C 2.125 178.749 176.600 0.039 0.000 1.048 66 K CA 1.240 57.559 56.287 0.053 0.000 0.930 66 K CB -0.057 32.501 32.500 0.096 0.000 0.714 66 K HN -0.073 nan 8.250 nan 0.000 0.438 67 V N 1.360 121.231 119.914 -0.072 0.000 2.233 67 V HA -0.266 3.858 4.120 0.006 0.000 0.247 67 V C 2.270 178.428 176.094 0.107 0.000 1.050 67 V CA 1.596 63.883 62.300 -0.023 0.000 1.010 67 V CB -0.361 31.379 31.823 -0.138 0.000 0.637 67 V HN 0.303 nan 8.190 nan 0.000 0.444 68 L N 0.771 122.054 121.223 0.101 0.000 2.201 68 L HA -0.015 4.329 4.340 0.006 0.000 0.212 68 L C 2.328 179.400 176.870 0.336 0.000 1.105 68 L CA 1.961 56.934 54.840 0.221 0.000 0.775 68 L CB -1.117 41.040 42.059 0.163 0.000 0.913 68 L HN 0.342 nan 8.230 nan 0.000 0.440 69 G N -1.470 107.467 108.800 0.229 0.000 2.402 69 G HA2 -0.224 3.739 3.960 0.006 0.000 0.216 69 G HA3 -0.224 3.739 3.960 0.006 0.000 0.216 69 G C 1.656 176.696 174.900 0.234 0.000 1.162 69 G CA 0.666 45.901 45.100 0.224 0.000 0.777 69 G HN 0.509 nan 8.290 nan 0.000 0.539 70 A N 0.389 123.347 122.820 0.230 0.000 1.898 70 A HA 0.090 4.413 4.320 0.006 0.000 0.216 70 A C 2.153 179.935 177.584 0.330 0.000 1.181 70 A CA 1.474 53.658 52.037 0.245 0.000 0.620 70 A CB -0.557 18.608 19.000 0.274 0.000 0.819 70 A HN 0.393 nan 8.150 nan 0.000 0.442 71 F N 0.757 120.828 119.950 0.201 0.000 2.095 71 F HA -0.180 4.351 4.527 0.005 0.000 0.298 71 F C 2.690 178.536 175.800 0.078 0.000 1.104 71 F CA 1.868 59.960 58.000 0.154 0.000 1.232 71 F CB -0.397 38.650 39.000 0.078 0.000 0.987 71 F HN 0.225 nan 8.300 nan 0.000 0.475 72 S N 0.034 115.924 115.700 0.316 0.000 2.359 72 S HA -0.238 4.236 4.470 0.006 0.000 0.224 72 S C 1.780 176.393 174.600 0.021 0.000 1.035 72 S CA 1.860 60.188 58.200 0.213 0.000 1.018 72 S CB -0.600 62.913 63.200 0.521 0.000 0.876 72 S HN 0.484 nan 8.310 nan 0.000 0.448 73 D N 0.496 120.935 120.400 0.066 0.000 2.149 73 D HA -0.037 4.607 4.640 0.006 0.000 0.198 73 D C 2.024 178.309 176.300 -0.025 0.000 0.990 73 D CA 1.210 55.224 54.000 0.025 0.000 0.839 73 D CB -0.921 39.882 40.800 0.004 0.000 0.948 73 D HN 0.530 nan 8.370 nan 0.000 0.460 74 G N 0.501 109.234 108.800 -0.112 0.000 2.448 74 G HA2 -0.172 3.791 3.960 0.006 0.000 0.219 74 G HA3 -0.172 3.791 3.960 0.006 0.000 0.219 74 G C 1.668 176.451 174.900 -0.195 0.000 1.127 74 G CA 0.070 45.081 45.100 -0.148 0.000 0.766 74 G HN 0.278 nan 8.290 nan 0.000 0.552 75 L N 0.441 121.460 121.223 -0.340 0.000 2.362 75 L HA 0.023 4.366 4.340 0.006 0.000 0.219 75 L C 2.962 179.677 176.870 -0.259 0.000 1.134 75 L CA 0.661 55.273 54.840 -0.381 0.000 0.807 75 L CB -0.134 41.604 42.059 -0.536 0.000 0.927 75 L HN 0.323 nan 8.230 nan 0.000 0.447 76 A N -1.622 121.065 122.820 -0.222 0.000 2.275 76 A HA -0.005 4.318 4.320 0.006 0.000 0.212 76 A C 0.524 177.732 177.584 -0.628 0.000 1.201 76 A CA 0.294 52.118 52.037 -0.355 0.000 0.843 76 A CB -0.423 18.371 19.000 -0.343 0.000 0.873 76 A HN 0.480 nan 8.150 nan 0.000 0.492 77 H N -1.025 117.948 119.070 -0.162 0.000 2.674 77 H HA 0.362 4.922 4.556 0.006 0.000 0.235 77 H C 0.817 176.062 175.328 -0.138 0.000 1.330 77 H CA -0.351 55.609 56.048 -0.147 0.000 1.052 77 H CB 0.103 29.760 29.762 -0.176 0.000 1.954 77 H HN 0.225 nan 8.280 nan 0.000 0.566 78 L N -0.020 121.148 121.223 -0.092 0.000 2.261 78 L HA -0.153 4.190 4.340 0.006 0.000 0.216 78 L C 1.137 177.972 176.870 -0.059 0.000 1.114 78 L CA 1.179 55.962 54.840 -0.094 0.000 0.777 78 L CB 0.068 42.042 42.059 -0.142 0.000 0.910 78 L HN 0.472 nan 8.230 nan 0.000 0.440 79 D N -0.497 119.876 120.400 -0.046 0.000 2.355 79 D HA -0.056 4.587 4.640 0.006 0.000 0.218 79 D C 0.529 176.820 176.300 -0.015 0.000 1.004 79 D CA 0.656 54.639 54.000 -0.029 0.000 0.880 79 D CB 0.066 40.849 40.800 -0.029 0.000 0.911 79 D HN 0.190 nan 8.370 nan 0.000 0.528 80 N N 0.431 119.127 118.700 -0.007 0.000 2.666 80 N HA 0.087 4.830 4.740 0.006 0.000 0.253 80 N C 0.749 176.240 175.510 -0.031 0.000 1.621 80 N CA -0.079 52.959 53.050 -0.020 0.000 0.785 80 N CB 0.023 38.498 38.487 -0.021 0.000 1.332 80 N HN -0.106 nan 8.380 nan 0.000 0.514 81 L N 0.243 121.463 121.223 -0.005 0.000 2.093 81 L HA -0.051 4.292 4.340 0.006 0.000 0.208 81 L C 2.034 178.960 176.870 0.093 0.000 1.085 81 L CA 1.025 55.908 54.840 0.071 0.000 0.755 81 L CB -0.068 42.050 42.059 0.097 0.000 0.904 81 L HN 0.319 nan 8.230 nan 0.000 0.435 82 K N -0.001 120.400 120.400 0.002 0.000 2.026 82 K HA -0.135 4.189 4.320 0.006 0.000 0.208 82 K C 2.111 178.717 176.600 0.010 0.000 1.048 82 K CA 1.438 57.713 56.287 -0.021 0.000 0.929 82 K CB -0.453 31.938 32.500 -0.183 0.000 0.713 82 K HN 0.383 nan 8.250 nan 0.000 0.439 83 G N 0.184 108.963 108.800 -0.036 0.000 2.408 83 G HA2 -0.201 3.763 3.960 0.006 0.000 0.217 83 G HA3 -0.201 3.763 3.960 0.006 0.000 0.217 83 G C 1.453 176.282 174.900 -0.119 0.000 1.150 83 G CA 1.089 46.158 45.100 -0.053 0.000 0.776 83 G HN 0.214 nan 8.290 nan 0.000 0.542 84 T N 0.603 115.030 114.554 -0.213 0.000 2.788 84 T HA -0.049 4.304 4.350 0.006 0.000 0.268 84 T C 1.619 176.027 174.700 -0.486 0.000 1.044 84 T CA 0.827 62.660 62.100 -0.444 0.000 1.139 84 T CB -0.269 68.217 68.868 -0.636 0.000 0.867 84 T HN 0.299 nan 8.240 nan 0.000 0.454 85 F N 0.331 120.230 119.950 -0.085 0.000 2.664 85 F HA 0.473 5.003 4.527 0.005 0.000 0.303 85 F C 2.065 177.853 175.800 -0.020 0.000 1.092 85 F CA -0.499 57.461 58.000 -0.067 0.000 1.305 85 F CB -0.089 38.850 39.000 -0.102 0.000 1.054 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.127 123.014 122.820 0.113 0.000 1.865 86 A HA -0.197 4.127 4.320 0.006 0.000 0.217 86 A C 2.282 179.929 177.584 0.104 0.000 1.191 86 A CA 2.542 54.650 52.037 0.117 0.000 0.623 86 A CB -1.128 17.918 19.000 0.077 0.000 0.826 86 A HN 0.278 nan 8.150 nan 0.000 0.444 87 T N 0.250 114.845 114.554 0.068 0.000 2.788 87 T HA -0.052 4.301 4.350 0.006 0.000 0.268 87 T C 1.789 176.555 174.700 0.109 0.000 1.044 87 T CA 1.337 63.475 62.100 0.065 0.000 1.139 87 T CB -0.331 68.557 68.868 0.033 0.000 0.867 87 T HN 0.341 nan 8.240 nan 0.000 0.454 88 L N 0.666 121.983 121.223 0.157 0.000 2.141 88 L HA -0.084 4.259 4.340 0.006 0.000 0.209 88 L C 2.841 179.883 176.870 0.285 0.000 1.094 88 L CA 0.902 55.892 54.840 0.250 0.000 0.763 88 L CB -0.483 41.751 42.059 0.292 0.000 0.908 88 L HN 0.294 nan 8.230 nan 0.000 0.437 89 S N -0.049 115.768 115.700 0.196 0.000 2.356 89 S HA -0.214 4.259 4.470 0.006 0.000 0.223 89 S C 1.778 176.457 174.600 0.133 0.000 1.032 89 S CA 1.577 59.902 58.200 0.209 0.000 1.005 89 S CB -0.060 63.274 63.200 0.223 0.000 0.867 89 S HN 0.460 nan 8.310 nan 0.000 0.449 90 E N 0.420 120.672 120.200 0.087 0.000 2.077 90 E HA -0.147 4.206 4.350 0.006 0.000 0.193 90 E C 2.100 178.685 176.600 -0.024 0.000 0.989 90 E CA 1.263 57.673 56.400 0.017 0.000 0.800 90 E CB -0.314 29.408 29.700 0.038 0.000 0.746 90 E HN 0.393 nan 8.360 nan 0.000 0.452 91 L N 0.719 121.959 121.223 0.028 0.000 2.012 91 L HA -0.208 4.136 4.340 0.006 0.000 0.210 91 L C 2.027 178.839 176.870 -0.095 0.000 1.073 91 L CA 2.037 56.860 54.840 -0.028 0.000 0.748 91 L CB -0.408 41.657 42.059 0.011 0.000 0.891 91 L HN 0.093 nan 8.230 nan 0.000 0.431 92 H N -2.268 116.789 119.070 -0.022 0.000 2.421 92 H HA -0.165 4.396 4.556 0.007 0.000 0.298 92 H C 2.361 177.607 175.328 -0.137 0.000 1.087 92 H CA 1.779 57.853 56.048 0.042 0.000 1.330 92 H CB -0.466 29.500 29.762 0.340 0.000 1.388 92 H HN 0.563 nan 8.280 nan 0.000 0.526 93 C N 0.243 119.315 119.300 -0.380 0.000 2.543 93 C HA -0.078 4.385 4.460 0.006 0.000 0.281 93 C C 2.211 176.961 174.990 -0.400 0.000 1.276 93 C CA 1.031 59.587 59.018 -0.770 0.000 1.700 93 C CB -0.419 26.547 27.740 -1.290 0.000 2.093 93 C HN 0.534 nan 8.230 nan 0.000 0.488 94 D N 0.235 120.456 120.400 -0.298 0.000 2.213 94 D HA -0.016 4.628 4.640 0.006 0.000 0.205 94 D C 2.208 178.290 176.300 -0.364 0.000 0.961 94 D CA 0.998 54.879 54.000 -0.198 0.000 0.853 94 D CB -0.205 40.569 40.800 -0.044 0.000 0.967 94 D HN 0.497 nan 8.370 nan 0.000 0.496 95 K N 0.024 120.186 120.400 -0.397 0.000 2.240 95 K HA 0.230 4.553 4.320 0.006 0.000 0.202 95 K C 2.192 178.480 176.600 -0.521 0.000 1.053 95 K CA 0.168 56.227 56.287 -0.380 0.000 0.973 95 K CB -0.091 32.298 32.500 -0.186 0.000 0.924 95 K HN 0.158 nan 8.250 nan 0.000 0.477 96 L N 0.480 121.440 121.223 -0.439 0.000 2.416 96 L HA 0.109 4.453 4.340 0.006 0.000 0.216 96 L C -0.267 176.534 176.870 -0.116 0.000 1.098 96 L CA 0.097 54.777 54.840 -0.267 0.000 0.840 96 L CB -0.494 41.396 42.059 -0.282 0.000 0.981 96 L HN 0.335 nan 8.230 nan 0.000 0.462 97 H N -0.615 118.467 119.070 0.019 0.000 2.748 97 H HA -0.102 4.456 4.556 0.004 0.000 0.322 97 H C -0.385 175.050 175.328 0.178 0.000 1.208 97 H CA 0.109 56.208 56.048 0.086 0.000 1.151 97 H CB -2.079 27.730 29.762 0.079 0.000 1.505 97 H HN 0.059 nan 8.280 nan 0.000 0.429 98 V N 1.645 121.654 119.914 0.160 0.000 2.364 98 V HA 0.036 4.159 4.120 0.006 0.000 0.272 98 V C 0.956 177.075 176.094 0.043 0.000 1.036 98 V CA -0.599 61.661 62.300 -0.066 0.000 0.880 98 V CB 1.743 33.401 31.823 -0.276 0.000 0.991 98 V HN 0.327 nan 8.190 nan 0.000 0.460 99 D N 8.047 128.484 120.400 0.062 0.000 2.472 99 D HA 0.057 4.700 4.640 0.006 0.000 0.248 99 D C -1.467 174.587 176.300 -0.411 0.000 1.174 99 D CA -1.572 52.391 54.000 -0.062 0.000 0.883 99 D CB 1.755 42.578 40.800 0.039 0.000 1.149 99 D HN 0.233 nan 8.370 nan 0.000 0.488 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.964 177.962 177.300 -0.503 0.000 1.144 100 P CA 0.719 63.341 63.100 -0.798 0.000 0.783 100 P CB 0.275 31.660 31.700 -0.526 0.000 0.771 101 E N 0.391 120.417 120.200 -0.290 0.000 2.160 101 E HA -0.203 4.151 4.350 0.006 0.000 0.195 101 E C 1.759 178.259 176.600 -0.167 0.000 0.991 101 E CA 1.274 57.582 56.400 -0.153 0.000 0.810 101 E CB -1.005 28.654 29.700 -0.069 0.000 0.742 101 E HN 0.153 nan 8.360 nan 0.000 0.466 102 N N -0.364 118.176 118.700 -0.268 0.000 2.205 102 N HA -0.161 4.582 4.740 0.006 0.000 0.186 102 N C 1.385 176.815 175.510 -0.133 0.000 1.015 102 N CA 1.182 54.109 53.050 -0.205 0.000 0.862 102 N CB -0.306 38.036 38.487 -0.240 0.000 0.986 102 N HN 0.253 nan 8.380 nan 0.000 0.429 103 F N 1.467 121.379 119.950 -0.065 0.000 2.186 103 F HA 0.034 4.564 4.527 0.005 0.000 0.299 103 F C 2.429 178.190 175.800 -0.064 0.000 1.090 103 F CA 0.518 58.468 58.000 -0.083 0.000 1.307 103 F CB -0.666 38.257 39.000 -0.129 0.000 1.019 103 F HN -0.062 nan 8.300 nan 0.000 0.489 104 R N 0.147 120.701 120.500 0.090 0.000 2.075 104 R HA -0.082 4.262 4.340 0.006 0.000 0.232 104 R C 2.228 178.529 176.300 0.002 0.000 1.126 104 R CA 1.109 57.233 56.100 0.040 0.000 0.963 104 R CB -0.637 29.668 30.300 0.009 0.000 0.858 104 R HN 0.299 nan 8.270 nan 0.000 0.435 105 L N 0.306 121.495 121.223 -0.057 0.000 2.056 105 L HA -0.176 4.167 4.340 0.006 0.000 0.207 105 L C 2.358 179.210 176.870 -0.030 0.000 1.078 105 L CA 0.706 55.461 54.840 -0.141 0.000 0.749 105 L CB -0.382 41.482 42.059 -0.325 0.000 0.901 105 L HN 0.189 nan 8.230 nan 0.000 0.433 106 L N 0.156 121.388 121.223 0.015 0.000 2.093 106 L HA -0.045 4.299 4.340 0.006 0.000 0.208 106 L C 2.321 179.202 176.870 0.019 0.000 1.085 106 L CA 1.931 56.793 54.840 0.036 0.000 0.755 106 L CB -0.973 41.123 42.059 0.062 0.000 0.904 106 L HN 0.124 nan 8.230 nan 0.000 0.435 107 G N -0.610 108.210 108.800 0.034 0.000 2.446 107 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 107 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 107 G C 1.435 176.369 174.900 0.057 0.000 1.168 107 G CA 0.880 46.005 45.100 0.042 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.551 108 N N 0.202 118.939 118.700 0.062 0.000 2.188 108 N HA -0.064 4.679 4.740 0.006 0.000 0.184 108 N C 2.314 177.872 175.510 0.079 0.000 1.018 108 N CA 0.838 53.938 53.050 0.083 0.000 0.858 108 N CB -0.368 38.170 38.487 0.085 0.000 0.989 108 N HN 0.195 nan 8.380 nan 0.000 0.426 109 V N 1.289 121.248 119.914 0.075 0.000 2.358 109 V HA -0.158 3.966 4.120 0.006 0.000 0.246 109 V C 2.315 178.410 176.094 0.002 0.000 1.047 109 V CA 0.938 63.271 62.300 0.055 0.000 1.035 109 V CB -0.488 31.378 31.823 0.072 0.000 0.658 109 V HN 0.201 nan 8.190 nan 0.000 0.452 110 L N 0.068 121.283 121.223 -0.013 0.000 2.083 110 L HA -0.111 4.233 4.340 0.006 0.000 0.209 110 L C 2.338 179.177 176.870 -0.051 0.000 1.083 110 L CA 1.842 56.651 54.840 -0.052 0.000 0.752 110 L CB -0.555 41.443 42.059 -0.103 0.000 0.899 110 L HN 0.134 nan 8.230 nan 0.000 0.433 111 V N -1.185 118.735 119.914 0.009 0.000 2.295 111 V HA -0.353 3.771 4.120 0.006 0.000 0.246 111 V C 2.637 178.670 176.094 -0.101 0.000 1.049 111 V CA 1.930 64.246 62.300 0.026 0.000 1.024 111 V CB -0.912 31.021 31.823 0.185 0.000 0.648 111 V HN 0.633 nan 8.190 nan 0.000 0.447 112 C N -0.605 118.675 119.300 -0.032 0.000 2.425 112 C HA -0.093 4.370 4.460 0.006 0.000 0.277 112 C C 2.751 177.688 174.990 -0.088 0.000 1.280 112 C CA 0.770 59.761 59.018 -0.046 0.000 1.744 112 C CB -0.859 26.870 27.740 -0.018 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 0.894 120.754 119.914 -0.090 0.000 2.358 113 V HA -0.184 3.939 4.120 0.006 0.000 0.246 113 V C 2.302 178.331 176.094 -0.109 0.000 1.047 113 V CA 1.694 63.957 62.300 -0.062 0.000 1.035 113 V CB -0.562 31.220 31.823 -0.069 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.119 121.194 121.223 -0.247 0.000 2.056 114 L HA -0.122 4.222 4.340 0.006 0.000 0.207 114 L C 2.741 179.326 176.870 -0.475 0.000 1.078 114 L CA 1.499 56.148 54.840 -0.318 0.000 0.749 114 L CB -0.821 40.890 42.059 -0.580 0.000 0.901 114 L HN 0.351 nan 8.230 nan 0.000 0.433 115 A N -0.935 121.437 122.820 -0.747 0.000 1.902 115 A HA -0.273 4.050 4.320 0.006 0.000 0.217 115 A C 2.267 179.825 177.584 -0.044 0.000 1.181 115 A CA 1.648 53.450 52.037 -0.392 0.000 0.623 115 A CB -0.975 17.947 19.000 -0.130 0.000 0.818 115 A HN 0.515 nan 8.150 nan 0.000 0.443 116 H N -1.991 116.998 119.070 -0.135 0.000 2.353 116 H HA -0.232 4.327 4.556 0.006 0.000 0.300 116 H C 2.170 177.431 175.328 -0.111 0.000 1.090 116 H CA 2.120 58.114 56.048 -0.089 0.000 1.327 116 H CB -0.083 29.630 29.762 -0.083 0.000 1.383 116 H HN 0.713 nan 8.280 nan 0.000 0.508 117 H N -0.631 118.247 119.070 -0.321 0.000 2.363 117 H HA -0.064 4.496 4.556 0.006 0.000 0.301 117 H C 1.513 176.497 175.328 -0.574 0.000 1.074 117 H CA 1.906 57.621 56.048 -0.555 0.000 1.354 117 H CB -0.202 29.144 29.762 -0.694 0.000 1.397 117 H HN 0.262 nan 8.280 nan 0.000 0.516 118 F N -0.331 119.528 119.950 -0.153 0.000 2.746 118 F HA 0.210 4.741 4.527 0.005 0.000 0.297 118 F C 1.967 177.738 175.800 -0.049 0.000 1.113 118 F CA 0.287 58.225 58.000 -0.103 0.000 1.367 118 F CB 0.266 39.287 39.000 0.034 0.000 1.111 118 F HN 0.468 nan 8.300 nan 0.000 0.590 119 G N 2.008 110.861 108.800 0.087 0.000 2.611 119 G HA2 -0.482 3.481 3.960 0.006 0.000 0.301 119 G HA3 -0.482 3.481 3.960 0.006 0.000 0.301 119 G C 1.208 176.205 174.900 0.161 0.000 1.233 119 G CA 0.765 45.917 45.100 0.086 0.000 0.993 119 G HN 0.460 nan 8.290 nan 0.000 0.553 120 K N 0.677 121.143 120.400 0.110 0.000 2.281 120 K HA 0.010 4.333 4.320 0.006 0.000 0.203 120 K C 2.074 178.746 176.600 0.120 0.000 1.046 120 K CA 2.122 58.471 56.287 0.103 0.000 0.938 120 K CB -0.131 32.407 32.500 0.062 0.000 0.737 120 K HN 0.591 nan 8.250 nan 0.000 0.458 121 E N 0.177 120.466 120.200 0.149 0.000 2.268 121 E HA -0.133 4.220 4.350 0.006 0.000 0.195 121 E C -0.349 176.347 176.600 0.160 0.000 0.995 121 E CA 0.274 56.755 56.400 0.134 0.000 0.836 121 E CB 0.029 29.816 29.700 0.144 0.000 0.763 121 E HN 0.382 nan 8.360 nan 0.000 0.491 122 F N 2.458 122.447 119.950 0.066 0.000 2.626 122 F HA 0.090 4.620 4.527 0.006 0.000 0.353 122 F C 0.213 176.046 175.800 0.056 0.000 1.230 122 F CA -0.352 57.681 58.000 0.056 0.000 1.298 122 F CB -0.344 38.712 39.000 0.094 0.000 1.670 122 F HN -0.201 nan 8.300 nan 0.000 0.633 123 T N 1.642 116.130 114.554 -0.111 0.000 2.813 123 T HA 0.224 4.577 4.350 0.006 0.000 0.297 123 T C -1.570 173.011 174.700 -0.199 0.000 1.036 123 T CA -1.466 60.576 62.100 -0.097 0.000 1.044 123 T CB 1.104 69.936 68.868 -0.059 0.000 0.993 123 T HN 0.149 nan 8.240 nan 0.000 0.535 124 P HA -0.065 nan 4.420 nan 0.000 0.215 124 P C -1.413 175.820 177.300 -0.112 0.000 1.163 124 P CA 1.490 64.536 63.100 -0.090 0.000 0.894 124 P CB -1.194 30.487 31.700 -0.033 0.000 0.791 125 P HA -0.086 nan 4.420 nan 0.000 0.218 125 P C 1.560 178.798 177.300 -0.105 0.000 1.149 125 P CA 1.013 64.068 63.100 -0.075 0.000 0.817 125 P CB -0.438 31.231 31.700 -0.052 0.000 0.785 126 V N 0.057 119.869 119.914 -0.171 0.000 2.379 126 V HA -0.243 3.880 4.120 0.006 0.000 0.245 126 V C 2.770 178.708 176.094 -0.260 0.000 1.044 126 V CA 1.822 64.015 62.300 -0.179 0.000 1.036 126 V CB -1.257 30.435 31.823 -0.219 0.000 0.664 126 V HN 0.176 nan 8.190 nan 0.000 0.453 127 Q N 0.288 119.735 119.800 -0.587 0.000 2.061 127 Q HA -0.249 4.094 4.340 0.006 0.000 0.204 127 Q C 2.243 178.226 176.000 -0.028 0.000 0.984 127 Q CA 2.239 57.791 55.803 -0.419 0.000 0.846 127 Q CB -0.311 28.244 28.738 -0.306 0.000 0.902 127 Q HN 0.610 nan 8.270 nan 0.000 0.421 128 A N 0.810 123.602 122.820 -0.046 0.000 1.908 128 A HA -0.150 4.173 4.320 0.006 0.000 0.218 128 A C 2.305 179.900 177.584 0.019 0.000 1.181 128 A CA 1.844 53.884 52.037 0.004 0.000 0.627 128 A CB -1.044 17.949 19.000 -0.012 0.000 0.818 128 A HN 0.596 nan 8.150 nan 0.000 0.445 129 A N -1.683 121.134 122.820 -0.005 0.000 1.902 129 A HA -0.087 4.236 4.320 0.006 0.000 0.217 129 A C 2.095 179.647 177.584 -0.054 0.000 1.181 129 A CA 1.562 53.568 52.037 -0.052 0.000 0.623 129 A CB -0.778 18.163 19.000 -0.098 0.000 0.818 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.115 120.442 120.300 0.044 0.000 2.293 130 Y HA -0.169 4.384 4.550 0.005 0.000 0.291 130 Y C 2.807 178.782 175.900 0.124 0.000 1.137 130 Y CA 1.606 59.784 58.100 0.131 0.000 1.202 130 Y CB 0.006 38.630 38.460 0.273 0.000 0.990 130 Y HN 0.320 nan 8.280 nan 0.000 0.537 131 Q N 0.442 120.377 119.800 0.225 0.000 2.124 131 Q HA -0.185 4.158 4.340 0.006 0.000 0.202 131 Q C 1.976 178.034 176.000 0.097 0.000 0.977 131 Q CA 1.320 57.218 55.803 0.158 0.000 0.850 131 Q CB -0.236 28.573 28.738 0.119 0.000 0.901 131 Q HN 0.518 nan 8.270 nan 0.000 0.429 132 K N -0.013 120.419 120.400 0.054 0.000 2.057 132 K HA -0.076 4.248 4.320 0.006 0.000 0.206 132 K C 2.212 178.813 176.600 0.002 0.000 1.050 132 K CA 1.116 57.414 56.287 0.017 0.000 0.935 132 K CB -0.012 32.480 32.500 -0.014 0.000 0.715 132 K HN -0.011 nan 8.250 nan 0.000 0.439 133 V N 1.426 121.333 119.914 -0.013 0.000 2.307 133 V HA -0.215 3.909 4.120 0.006 0.000 0.245 133 V C 2.394 178.523 176.094 0.059 0.000 1.045 133 V CA 1.877 64.154 62.300 -0.038 0.000 1.024 133 V CB -0.466 31.282 31.823 -0.126 0.000 0.651 133 V HN 0.247 nan 8.190 nan 0.000 0.449 134 V N -0.699 119.315 119.914 0.167 0.000 2.515 134 V HA -0.101 4.022 4.120 0.006 0.000 0.250 134 V C 2.408 178.560 176.094 0.096 0.000 1.058 134 V CA 1.868 64.287 62.300 0.198 0.000 1.064 134 V CB -1.213 30.732 31.823 0.204 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.340 124.201 122.820 0.067 0.000 1.898 135 A HA 0.128 4.451 4.320 0.006 0.000 0.216 135 A C 2.393 179.982 177.584 0.008 0.000 1.181 135 A CA 1.723 53.783 52.037 0.039 0.000 0.620 135 A CB -1.447 17.575 19.000 0.038 0.000 0.819 135 A HN 0.687 nan 8.150 nan 0.000 0.442 136 G N -0.466 108.331 108.800 -0.006 0.000 2.418 136 G HA2 -0.120 3.843 3.960 0.006 0.000 0.217 136 G HA3 -0.120 3.843 3.960 0.006 0.000 0.217 136 G C 1.510 176.367 174.900 -0.070 0.000 1.158 136 G CA 1.255 46.336 45.100 -0.032 0.000 0.771 136 G HN 0.299 nan 8.290 nan 0.000 0.545 137 V N 1.532 121.385 119.914 -0.103 0.000 2.343 137 V HA -0.129 3.994 4.120 0.006 0.000 0.247 137 V C 3.332 179.238 176.094 -0.313 0.000 1.051 137 V CA 2.021 64.164 62.300 -0.262 0.000 1.036 137 V CB -0.833 30.852 31.823 -0.229 0.000 0.654 137 V HN 0.481 nan 8.190 nan 0.000 0.451 138 A N 0.393 123.124 122.820 -0.148 0.000 1.883 138 A HA -0.291 4.032 4.320 0.006 0.000 0.217 138 A C 2.031 179.579 177.584 -0.059 0.000 1.186 138 A CA 2.409 54.393 52.037 -0.088 0.000 0.624 138 A CB -0.898 18.131 19.000 0.048 0.000 0.822 138 A HN 0.706 nan 8.150 nan 0.000 0.444 139 N N 0.071 118.751 118.700 -0.034 0.000 2.120 139 N HA -0.064 4.679 4.740 0.006 0.000 0.188 139 N C 1.958 177.472 175.510 0.006 0.000 1.024 139 N CA 1.022 54.074 53.050 0.004 0.000 0.852 139 N CB -0.271 38.221 38.487 0.007 0.000 1.003 139 N HN 0.505 nan 8.380 nan 0.000 0.424 140 A N 1.222 124.009 122.820 -0.055 0.000 1.902 140 A HA -0.095 4.228 4.320 0.006 0.000 0.217 140 A C 2.110 179.683 177.584 -0.019 0.000 1.181 140 A CA 1.109 53.135 52.037 -0.018 0.000 0.623 140 A CB -0.676 18.333 19.000 0.015 0.000 0.818 140 A HN 0.198 nan 8.150 nan 0.000 0.443 141 L N -1.159 119.918 121.223 -0.243 0.000 2.217 141 L HA -0.075 4.268 4.340 0.006 0.000 0.211 141 L C 2.750 179.640 176.870 0.034 0.000 1.107 141 L CA 0.760 55.398 54.840 -0.337 0.000 0.783 141 L CB -0.230 41.158 42.059 -1.117 0.000 0.919 141 L HN 0.433 nan 8.230 nan 0.000 0.442 142 A N -1.935 120.938 122.820 0.088 0.000 2.218 142 A HA -0.144 4.180 4.320 0.006 0.000 0.209 142 A C 2.080 179.819 177.584 0.258 0.000 1.168 142 A CA 0.335 52.441 52.037 0.114 0.000 0.804 142 A CB -0.717 18.287 19.000 0.008 0.000 0.834 142 A HN 0.427 nan 8.150 nan 0.000 0.482 143 H N 0.096 119.259 119.070 0.155 0.000 2.389 143 H HA -0.009 4.550 4.556 0.006 0.000 0.299 143 H C 0.617 176.059 175.328 0.190 0.000 1.081 143 H CA 1.225 57.357 56.048 0.140 0.000 1.345 143 H CB 0.288 30.107 29.762 0.095 0.000 1.393 143 H HN 0.166 nan 8.280 nan 0.000 0.520 144 K N 0.582 121.104 120.400 0.202 0.000 2.410 144 K HA 0.033 4.356 4.320 0.006 0.000 0.200 144 K C -0.563 176.155 176.600 0.196 0.000 1.023 144 K CA -0.192 56.165 56.287 0.116 0.000 1.149 144 K CB -0.467 32.111 32.500 0.130 0.000 0.859 144 K HN 0.310 nan 8.250 nan 0.000 0.514 145 Y N 1.371 121.718 120.300 0.078 0.000 2.411 145 Y HA -0.012 4.542 4.550 0.006 0.000 0.333 145 Y C 1.172 177.115 175.900 0.070 0.000 1.186 145 Y CA 0.103 58.234 58.100 0.052 0.000 1.381 145 Y CB 0.510 38.993 38.460 0.037 0.000 1.273 145 Y HN 0.295 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496