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 1xz5_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 0.000 176.133 176.094 0.066 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 H N -0.669 118.370 119.070 -0.052 0.000 3.704 2 H HA 0.267 4.824 4.556 0.002 0.000 0.281 2 H C -0.545 174.754 175.328 -0.048 0.000 1.087 2 H CA -0.198 55.825 56.048 -0.043 0.000 1.125 2 H CB 0.224 29.966 29.762 -0.033 0.000 3.086 2 H HN 0.272 nan 8.280 nan 0.000 0.828 3 L N 2.738 123.891 121.223 -0.116 0.000 2.360 3 L HA 0.153 4.494 4.340 0.002 0.000 0.276 3 L C 0.720 177.488 176.870 -0.171 0.000 1.121 3 L CA 0.350 55.090 54.840 -0.168 0.000 0.845 3 L CB 1.234 43.212 42.059 -0.134 0.000 1.143 3 L HN 0.138 nan 8.230 nan 0.000 0.452 4 T N 5.739 120.172 114.554 -0.202 0.000 2.930 4 T HA 0.058 4.409 4.350 0.002 0.000 0.306 4 T C -1.282 173.355 174.700 -0.104 0.000 1.045 4 T CA -0.925 61.084 62.100 -0.153 0.000 1.134 4 T CB 1.059 69.838 68.868 -0.148 0.000 0.961 4 T HN 0.473 nan 8.240 nan 0.000 0.545 5 P HA -0.178 nan 4.420 nan 0.000 0.218 5 P C 1.081 178.346 177.300 -0.060 0.000 1.154 5 P CA 1.364 64.428 63.100 -0.061 0.000 0.872 5 P CB 0.289 31.962 31.700 -0.045 0.000 0.790 6 E N 0.031 120.195 120.200 -0.060 0.000 2.077 6 E HA -0.163 4.188 4.350 0.002 0.000 0.193 6 E C 2.083 178.645 176.600 -0.063 0.000 0.989 6 E CA 1.156 57.525 56.400 -0.053 0.000 0.800 6 E CB -0.716 28.955 29.700 -0.049 0.000 0.746 6 E HN 0.465 nan 8.360 nan 0.000 0.452 7 E N 0.342 120.491 120.200 -0.085 0.000 2.208 7 E HA -0.136 4.215 4.350 0.002 0.000 0.193 7 E C 1.874 178.403 176.600 -0.117 0.000 0.988 7 E CA 0.700 57.039 56.400 -0.102 0.000 0.828 7 E CB -0.007 29.617 29.700 -0.126 0.000 0.763 7 E HN 0.088 nan 8.360 nan 0.000 0.478 8 K N 0.686 121.021 120.400 -0.108 0.000 2.057 8 K HA -0.111 4.210 4.320 0.002 0.000 0.206 8 K C 2.394 178.946 176.600 -0.081 0.000 1.050 8 K CA 1.320 57.542 56.287 -0.109 0.000 0.935 8 K CB -0.121 32.324 32.500 -0.091 0.000 0.715 8 K HN -0.028 nan 8.250 nan 0.000 0.439 9 S N 0.350 116.017 115.700 -0.055 0.000 2.368 9 S HA -0.134 4.337 4.470 0.002 0.000 0.225 9 S C 2.111 176.708 174.600 -0.006 0.000 1.030 9 S CA 1.251 59.435 58.200 -0.026 0.000 0.999 9 S CB -0.286 62.902 63.200 -0.020 0.000 0.844 9 S HN 0.316 nan 8.310 nan 0.000 0.459 10 A N 0.968 123.779 122.820 -0.016 0.000 1.902 10 A HA 0.041 4.362 4.320 0.002 0.000 0.217 10 A C 2.393 180.020 177.584 0.073 0.000 1.181 10 A CA 1.814 53.861 52.037 0.017 0.000 0.623 10 A CB -1.085 17.912 19.000 -0.006 0.000 0.818 10 A HN 0.491 nan 8.150 nan 0.000 0.443 11 V N -0.982 118.912 119.914 -0.032 0.000 2.244 11 V HA -0.214 3.907 4.120 0.002 0.000 0.244 11 V C 2.686 178.853 176.094 0.122 0.000 1.042 11 V CA 2.448 64.669 62.300 -0.132 0.000 1.006 11 V CB -1.340 30.196 31.823 -0.479 0.000 0.641 11 V HN 0.568 nan 8.190 nan 0.000 0.446 12 T N 0.271 114.847 114.554 0.037 0.000 2.620 12 T HA -0.304 4.047 4.350 0.002 0.000 0.267 12 T C 1.945 176.747 174.700 0.169 0.000 1.044 12 T CA 2.231 64.385 62.100 0.090 0.000 1.161 12 T CB -0.459 68.419 68.868 0.017 0.000 0.862 12 T HN 0.581 nan 8.240 nan 0.000 0.438 13 A N 1.040 123.934 122.820 0.123 0.000 1.930 13 A HA 0.049 4.370 4.320 0.002 0.000 0.217 13 A C 2.264 179.917 177.584 0.116 0.000 1.175 13 A CA 1.021 53.122 52.037 0.107 0.000 0.627 13 A CB -0.614 18.425 19.000 0.066 0.000 0.815 13 A HN 0.461 nan 8.150 nan 0.000 0.443 14 L N -1.249 120.060 121.223 0.143 0.000 2.072 14 L HA -0.094 4.247 4.340 0.002 0.000 0.205 14 L C 2.183 179.086 176.870 0.055 0.000 1.079 14 L CA 1.687 56.517 54.840 -0.017 0.000 0.752 14 L CB -1.109 40.938 42.059 -0.021 0.000 0.906 14 L HN 0.750 nan 8.230 nan 0.000 0.436 15 W N 1.144 122.502 121.300 0.096 0.000 2.321 15 W HA -0.218 4.443 4.660 0.002 0.000 0.306 15 W C 1.977 178.566 176.519 0.117 0.000 1.217 15 W CA 1.580 59.014 57.345 0.149 0.000 1.257 15 W CB -0.361 29.226 29.460 0.211 0.000 1.145 15 W HN 0.365 nan 8.180 nan 0.000 0.509 16 G N 0.398 109.308 108.800 0.184 0.000 2.479 16 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 16 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 16 G C 1.444 176.363 174.900 0.032 0.000 1.115 16 G CA 0.737 45.892 45.100 0.093 0.000 0.757 16 G HN 0.267 nan 8.290 nan 0.000 0.560 17 K N -0.276 120.157 120.400 0.055 0.000 2.374 17 K HA 0.230 4.551 4.320 0.002 0.000 0.196 17 K C -0.045 176.627 176.600 0.119 0.000 1.023 17 K CA -0.284 56.082 56.287 0.131 0.000 1.103 17 K CB 1.028 33.721 32.500 0.322 0.000 0.848 17 K HN 0.125 nan 8.250 nan 0.000 0.528 18 V N 2.759 122.614 119.914 -0.099 0.000 2.498 18 V HA 0.041 4.162 4.120 0.002 0.000 0.279 18 V C 0.122 176.036 176.094 -0.300 0.000 1.048 18 V CA -0.853 61.273 62.300 -0.290 0.000 0.967 18 V CB 1.137 32.435 31.823 -0.874 0.000 0.988 18 V HN 0.226 nan 8.190 nan 0.000 0.473 19 N N 4.755 123.307 118.700 -0.247 0.000 2.521 19 N HA 0.119 4.860 4.740 0.002 0.000 0.236 19 N C 0.760 176.146 175.510 -0.206 0.000 1.067 19 N CA -0.048 52.894 53.050 -0.180 0.000 0.939 19 N CB 1.548 39.958 38.487 -0.129 0.000 1.201 19 N HN 0.371 nan 8.380 nan 0.000 0.511 20 V N 3.259 123.067 119.914 -0.176 0.000 2.392 20 V HA -0.260 3.861 4.120 0.002 0.000 0.249 20 V C 1.396 177.452 176.094 -0.065 0.000 1.059 20 V CA 1.793 64.028 62.300 -0.110 0.000 1.051 20 V CB -0.453 31.364 31.823 -0.010 0.000 0.658 20 V HN 0.567 nan 8.190 nan 0.000 0.455 21 D N -0.041 120.327 120.400 -0.054 0.000 2.103 21 D HA -0.177 4.465 4.640 0.002 0.000 0.190 21 D C 2.288 178.565 176.300 -0.040 0.000 0.997 21 D CA 1.718 55.698 54.000 -0.033 0.000 0.833 21 D CB -0.189 40.595 40.800 -0.027 0.000 0.961 21 D HN 0.559 nan 8.370 nan 0.000 0.447 22 E N -0.053 120.113 120.200 -0.057 0.000 2.046 22 E HA -0.089 4.262 4.350 0.002 0.000 0.190 22 E C 2.314 178.877 176.600 -0.062 0.000 0.982 22 E CA 0.565 56.941 56.400 -0.040 0.000 0.800 22 E CB 0.002 29.690 29.700 -0.020 0.000 0.756 22 E HN 0.072 nan 8.360 nan 0.000 0.449 23 V N 1.087 120.906 119.914 -0.159 0.000 2.343 23 V HA -0.195 3.927 4.120 0.002 0.000 0.247 23 V C 2.353 178.387 176.094 -0.100 0.000 1.051 23 V CA 2.046 64.219 62.300 -0.212 0.000 1.036 23 V CB -0.911 30.707 31.823 -0.342 0.000 0.654 23 V HN 0.413 nan 8.190 nan 0.000 0.451 24 G N -0.145 108.615 108.800 -0.066 0.000 2.418 24 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 24 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 24 G C 1.611 176.496 174.900 -0.026 0.000 1.158 24 G CA 0.903 45.982 45.100 -0.034 0.000 0.771 24 G HN 0.584 nan 8.290 nan 0.000 0.545 25 G N 0.031 108.819 108.800 -0.019 0.000 2.408 25 G HA2 -0.091 3.870 3.960 0.002 0.000 0.217 25 G HA3 -0.091 3.870 3.960 0.002 0.000 0.217 25 G C 1.554 176.451 174.900 -0.006 0.000 1.150 25 G CA 1.029 46.125 45.100 -0.007 0.000 0.776 25 G HN 0.498 nan 8.290 nan 0.000 0.542 26 E N 0.156 120.356 120.200 -0.000 0.000 2.072 26 E HA 0.042 4.393 4.350 0.002 0.000 0.190 26 E C 2.891 179.488 176.600 -0.004 0.000 0.982 26 E CA 0.627 57.036 56.400 0.015 0.000 0.803 26 E CB -0.087 29.658 29.700 0.075 0.000 0.755 26 E HN 0.331 nan 8.360 nan 0.000 0.453 27 A N 1.174 123.984 122.820 -0.018 0.000 1.865 27 A HA -0.204 4.118 4.320 0.002 0.000 0.217 27 A C 2.138 179.712 177.584 -0.016 0.000 1.191 27 A CA 1.314 53.337 52.037 -0.024 0.000 0.623 27 A CB -0.750 18.220 19.000 -0.050 0.000 0.826 27 A HN 0.324 nan 8.150 nan 0.000 0.444 28 L N -0.088 121.123 121.223 -0.020 0.000 2.083 28 L HA -0.016 4.325 4.340 0.002 0.000 0.209 28 L C 2.396 179.241 176.870 -0.042 0.000 1.083 28 L CA 2.166 56.992 54.840 -0.024 0.000 0.752 28 L CB -0.777 41.267 42.059 -0.025 0.000 0.899 28 L HN 0.330 nan 8.230 nan 0.000 0.433 29 G N -1.202 107.578 108.800 -0.033 0.000 2.394 29 G HA2 -0.223 3.738 3.960 0.002 0.000 0.215 29 G HA3 -0.223 3.738 3.960 0.002 0.000 0.215 29 G C 1.766 176.638 174.900 -0.046 0.000 1.165 29 G CA 0.576 45.654 45.100 -0.037 0.000 0.784 29 G HN 0.322 nan 8.290 nan 0.000 0.535 30 R N -0.593 119.880 120.500 -0.044 0.000 2.096 30 R HA 0.022 4.363 4.340 0.002 0.000 0.235 30 R C 2.489 178.745 176.300 -0.074 0.000 1.127 30 R CA 1.062 57.121 56.100 -0.069 0.000 0.968 30 R CB -0.445 29.816 30.300 -0.065 0.000 0.861 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 L N 0.889 122.101 121.223 -0.018 0.000 2.012 31 L HA -0.173 4.169 4.340 0.002 0.000 0.210 31 L C 1.846 178.707 176.870 -0.014 0.000 1.073 31 L CA 1.708 56.576 54.840 0.047 0.000 0.748 31 L CB -0.236 41.872 42.059 0.081 0.000 0.891 31 L HN 0.174 nan 8.230 nan 0.000 0.431 32 L N -1.623 119.579 121.223 -0.035 0.000 2.275 32 L HA -0.154 4.187 4.340 0.002 0.000 0.215 32 L C 2.187 179.007 176.870 -0.082 0.000 1.119 32 L CA 0.592 55.408 54.840 -0.039 0.000 0.790 32 L CB -0.344 41.695 42.059 -0.034 0.000 0.919 32 L HN 0.198 nan 8.230 nan 0.000 0.443 33 V N -1.443 118.404 119.914 -0.112 0.000 2.492 33 V HA -0.110 4.012 4.120 0.002 0.000 0.241 33 V C 2.242 178.201 176.094 -0.225 0.000 1.041 33 V CA 0.809 63.030 62.300 -0.132 0.000 1.057 33 V CB 0.495 32.255 31.823 -0.106 0.000 0.711 33 V HN 0.116 nan 8.190 nan 0.000 0.468 34 V N -1.122 118.576 119.914 -0.361 0.000 2.379 34 V HA -0.132 3.989 4.120 0.002 0.000 0.245 34 V C 0.868 176.421 176.094 -0.902 0.000 1.044 34 V CA 1.408 63.313 62.300 -0.658 0.000 1.036 34 V CB -0.624 30.688 31.823 -0.852 0.000 0.664 34 V HN 0.618 nan 8.190 nan 0.000 0.453 35 Y N -0.275 119.788 120.300 -0.395 0.000 2.747 35 Y HA 0.414 4.965 4.550 0.002 0.000 0.362 35 Y C -1.739 173.639 175.900 -0.870 0.000 1.026 35 Y CA -3.311 54.212 58.100 -0.962 0.000 1.135 35 Y CB 0.011 37.815 38.460 -1.094 0.000 1.175 35 Y HN 0.164 nan 8.280 nan 0.000 0.643 36 P HA -0.237 nan 4.420 nan 0.000 0.218 36 P C 1.260 178.550 177.300 -0.017 0.000 1.150 36 P CA 1.926 64.970 63.100 -0.093 0.000 0.841 36 P CB -0.093 31.640 31.700 0.055 0.000 0.784 37 W N 0.190 121.542 121.300 0.088 0.000 2.611 37 W HA -0.046 4.615 4.660 0.002 0.000 0.251 37 W C 1.496 178.037 176.519 0.036 0.000 1.265 37 W CA 1.338 58.704 57.345 0.035 0.000 1.295 37 W CB -2.392 27.079 29.460 0.019 0.000 1.129 37 W HN -0.044 nan 8.180 nan 0.000 0.630 38 T N -1.670 112.780 114.554 -0.174 0.000 3.035 38 T HA -0.142 4.210 4.350 0.002 0.000 0.268 38 T C 1.467 176.301 174.700 0.223 0.000 1.109 38 T CA 1.283 63.440 62.100 0.094 0.000 1.119 38 T CB -0.524 68.397 68.868 0.089 0.000 0.900 38 T HN 0.466 nan 8.240 nan 0.000 0.503 39 Q N 1.069 120.944 119.800 0.126 0.000 2.500 39 Q HA -0.036 4.305 4.340 0.002 0.000 0.213 39 Q C 2.454 178.441 176.000 -0.020 0.000 0.974 39 Q CA 0.714 56.616 55.803 0.164 0.000 0.918 39 Q CB -0.309 28.484 28.738 0.091 0.000 0.980 39 Q HN 0.749 nan 8.270 nan 0.000 0.505 40 R N -0.016 120.354 120.500 -0.217 0.000 2.241 40 R HA -0.122 4.219 4.340 0.002 0.000 0.224 40 R C 0.769 176.693 176.300 -0.626 0.000 1.101 40 R CA 1.305 57.138 56.100 -0.444 0.000 0.995 40 R CB -0.250 29.686 30.300 -0.605 0.000 0.870 40 R HN 0.230 nan 8.270 nan 0.000 0.463 41 F N -0.458 119.201 119.950 -0.484 0.000 2.721 41 F HA 0.300 4.828 4.527 0.002 0.000 0.301 41 F C 0.344 175.498 175.800 -1.077 0.000 1.096 41 F CA -0.348 57.165 58.000 -0.811 0.000 1.308 41 F CB 0.397 38.779 39.000 -1.029 0.000 1.086 41 F HN -0.142 nan 8.300 nan 0.000 0.587 42 F N 0.063 119.879 119.950 -0.224 0.000 2.893 42 F HA 0.303 4.831 4.527 0.002 0.000 0.340 42 F C 1.305 176.952 175.800 -0.255 0.000 1.300 42 F CA -0.477 57.174 58.000 -0.581 0.000 1.227 42 F CB -0.040 38.460 39.000 -0.833 0.000 1.044 42 F HN -0.136 nan 8.300 nan 0.000 0.512 43 E N 0.320 120.503 120.200 -0.029 0.000 2.072 43 E HA -0.147 4.205 4.350 0.002 0.000 0.191 43 E C 2.223 178.896 176.600 0.122 0.000 0.985 43 E CA 1.503 57.926 56.400 0.038 0.000 0.801 43 E CB -0.220 29.481 29.700 0.002 0.000 0.750 43 E HN 0.431 nan 8.360 nan 0.000 0.452 44 S N -0.186 115.617 115.700 0.171 0.000 2.603 44 S HA 0.017 4.489 4.470 0.002 0.000 0.229 44 S C 1.765 176.601 174.600 0.392 0.000 0.972 44 S CA 0.152 58.497 58.200 0.243 0.000 0.935 44 S CB -0.672 62.663 63.200 0.226 0.000 0.769 44 S HN 0.190 nan 8.310 nan 0.000 0.536 45 F N 1.915 121.924 119.950 0.099 0.000 2.293 45 F HA 0.307 4.835 4.527 0.002 0.000 0.297 45 F C 2.073 177.906 175.800 0.054 0.000 1.089 45 F CA 0.209 58.258 58.000 0.082 0.000 1.377 45 F CB 0.018 39.078 39.000 0.099 0.000 1.051 45 F HN 0.600 nan 8.300 nan 0.000 0.511 46 G N 0.178 109.120 108.800 0.237 0.000 2.348 46 G HA2 -0.219 3.742 3.960 0.002 0.000 0.199 46 G HA3 -0.219 3.742 3.960 0.002 0.000 0.199 46 G C -1.479 173.486 174.900 0.108 0.000 1.235 46 G CA -0.432 44.748 45.100 0.135 0.000 1.264 46 G HN 0.062 nan 8.290 nan 0.000 0.543 47 D N 1.425 121.874 120.400 0.081 0.000 2.352 47 D HA 0.562 5.203 4.640 0.002 0.000 0.245 47 D C 1.094 177.431 176.300 0.062 0.000 1.224 47 D CA -0.004 54.032 54.000 0.060 0.000 0.879 47 D CB 0.264 41.089 40.800 0.041 0.000 1.057 47 D HN 0.435 nan 8.370 nan 0.000 0.491 48 L N 2.491 123.749 121.223 0.059 0.000 3.229 48 L HA 0.184 4.526 4.340 0.002 0.000 0.286 48 L C 1.743 178.631 176.870 0.031 0.000 1.239 48 L CA -0.245 54.624 54.840 0.049 0.000 1.035 48 L CB 0.397 42.496 42.059 0.067 0.000 1.408 48 L HN 0.190 nan 8.230 nan 0.000 0.593 49 S N -0.074 115.643 115.700 0.028 0.000 2.419 49 S HA -0.068 4.403 4.470 0.002 0.000 0.233 49 S C 1.051 175.658 174.600 0.012 0.000 1.016 49 S CA 1.540 59.752 58.200 0.020 0.000 0.974 49 S CB -0.281 62.931 63.200 0.019 0.000 0.786 49 S HN 0.690 nan 8.310 nan 0.000 0.492 50 T N -2.824 111.735 114.554 0.008 0.000 2.883 50 T HA 0.443 4.794 4.350 0.002 0.000 0.301 50 T C -2.838 171.858 174.700 -0.007 0.000 1.158 50 T CA -1.896 60.203 62.100 -0.001 0.000 1.007 50 T CB 1.804 70.672 68.868 -0.001 0.000 1.186 50 T HN -0.303 nan 8.240 nan 0.000 0.499 51 P HA -0.136 nan 4.420 nan 0.000 0.215 51 P C 1.169 178.458 177.300 -0.018 0.000 1.163 51 P CA 1.437 64.522 63.100 -0.026 0.000 0.894 51 P CB -0.041 31.638 31.700 -0.035 0.000 0.791 52 D N -0.160 120.231 120.400 -0.014 0.000 2.116 52 D HA -0.184 4.458 4.640 0.002 0.000 0.193 52 D C 1.915 178.214 176.300 -0.003 0.000 0.998 52 D CA 1.734 55.728 54.000 -0.010 0.000 0.836 52 D CB -0.807 39.987 40.800 -0.009 0.000 0.951 52 D HN 0.152 nan 8.370 nan 0.000 0.449 53 A N 0.972 123.793 122.820 0.002 0.000 1.969 53 A HA -0.055 4.267 4.320 0.002 0.000 0.218 53 A C 2.589 180.183 177.584 0.017 0.000 1.169 53 A CA 0.898 52.941 52.037 0.011 0.000 0.635 53 A CB -0.504 18.505 19.000 0.016 0.000 0.810 53 A HN 0.153 nan 8.150 nan 0.000 0.445 54 V N -0.119 119.801 119.914 0.010 0.000 2.302 54 V HA -0.204 3.917 4.120 0.002 0.000 0.243 54 V C 2.598 178.697 176.094 0.007 0.000 1.036 54 V CA 1.754 64.062 62.300 0.013 0.000 1.020 54 V CB -0.635 31.187 31.823 -0.002 0.000 0.657 54 V HN 0.477 nan 8.190 nan 0.000 0.453 55 M N 0.771 120.368 119.600 -0.004 0.000 2.202 55 M HA -0.105 4.376 4.480 0.002 0.000 0.262 55 M C 2.182 178.481 176.300 -0.002 0.000 1.063 55 M CA 2.073 57.369 55.300 -0.007 0.000 1.097 55 M CB -1.817 30.775 32.600 -0.014 0.000 1.382 55 M HN 0.455 nan 8.290 nan 0.000 0.413 56 G N 0.048 108.849 108.800 0.001 0.000 2.453 56 G HA2 -0.126 3.836 3.960 0.002 0.000 0.215 56 G HA3 -0.126 3.836 3.960 0.002 0.000 0.215 56 G C 0.843 175.745 174.900 0.003 0.000 1.147 56 G CA -0.169 44.931 45.100 0.001 0.000 0.802 56 G HN 0.446 nan 8.290 nan 0.000 0.535 57 N N 1.759 120.467 118.700 0.013 0.000 2.414 57 N HA 0.023 4.765 4.740 0.002 0.000 0.268 57 N C -1.127 174.382 175.510 -0.001 0.000 1.286 57 N CA -1.104 51.956 53.050 0.018 0.000 0.896 57 N CB 1.798 40.317 38.487 0.053 0.000 1.093 57 N HN 0.073 nan 8.380 nan 0.000 0.480 58 P HA -0.070 nan 4.420 nan 0.000 0.225 58 P C 0.769 178.016 177.300 -0.088 0.000 1.156 58 P CA 0.975 64.049 63.100 -0.042 0.000 0.787 58 P CB 0.468 32.143 31.700 -0.041 0.000 0.802 59 K N -0.285 120.023 120.400 -0.153 0.000 2.155 59 K HA -0.009 4.312 4.320 0.002 0.000 0.203 59 K C 2.003 178.406 176.600 -0.328 0.000 1.052 59 K CA 0.690 56.736 56.287 -0.402 0.000 0.948 59 K CB -0.255 31.838 32.500 -0.679 0.000 0.728 59 K HN -0.015 nan 8.250 nan 0.000 0.448 60 V N 1.083 120.982 119.914 -0.024 0.000 2.323 60 V HA -0.207 3.915 4.120 0.002 0.000 0.244 60 V C 1.916 178.055 176.094 0.075 0.000 1.041 60 V CA 1.629 64.011 62.300 0.137 0.000 1.025 60 V CB -0.195 31.692 31.823 0.106 0.000 0.656 60 V HN 0.165 nan 8.190 nan 0.000 0.451 61 K N 0.645 121.059 120.400 0.022 0.000 2.032 61 K HA -0.103 4.219 4.320 0.002 0.000 0.209 61 K C 2.157 178.767 176.600 0.016 0.000 1.048 61 K CA 1.688 57.981 56.287 0.011 0.000 0.927 61 K CB -0.737 31.760 32.500 -0.004 0.000 0.712 61 K HN 0.463 nan 8.250 nan 0.000 0.441 62 A N -0.294 122.529 122.820 0.006 0.000 1.969 62 A HA -0.180 4.141 4.320 0.002 0.000 0.218 62 A C 1.994 179.620 177.584 0.071 0.000 1.169 62 A CA 1.774 53.820 52.037 0.014 0.000 0.635 62 A CB -0.677 18.311 19.000 -0.020 0.000 0.810 62 A HN 0.435 nan 8.150 nan 0.000 0.445 63 H N -0.316 118.763 119.070 0.016 0.000 2.395 63 H HA 0.046 4.603 4.556 0.002 0.000 0.299 63 H C 2.144 177.530 175.328 0.095 0.000 1.070 63 H CA 1.510 57.624 56.048 0.110 0.000 1.356 63 H CB -0.481 29.448 29.762 0.278 0.000 1.401 63 H HN 0.328 nan 8.280 nan 0.000 0.524 64 G N 0.585 109.391 108.800 0.010 0.000 2.440 64 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 64 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 64 G C 1.730 176.607 174.900 -0.039 0.000 1.154 64 G CA 0.703 45.779 45.100 -0.039 0.000 0.767 64 G HN 0.360 nan 8.290 nan 0.000 0.552 65 K N 0.628 121.021 120.400 -0.012 0.000 2.148 65 K HA -0.049 4.273 4.320 0.002 0.000 0.204 65 K C 2.392 179.006 176.600 0.024 0.000 1.050 65 K CA 1.349 57.642 56.287 0.011 0.000 0.942 65 K CB -0.146 32.363 32.500 0.015 0.000 0.724 65 K HN 0.349 nan 8.250 nan 0.000 0.446 66 K N 0.282 120.678 120.400 -0.006 0.000 2.103 66 K HA -0.052 4.269 4.320 0.002 0.000 0.204 66 K C 1.939 178.545 176.600 0.010 0.000 1.052 66 K CA 0.713 57.007 56.287 0.012 0.000 0.945 66 K CB 0.155 32.669 32.500 0.022 0.000 0.722 66 K HN -0.090 nan 8.250 nan 0.000 0.443 67 V N 1.469 121.334 119.914 -0.082 0.000 2.270 67 V HA -0.229 3.892 4.120 0.002 0.000 0.245 67 V C 2.287 178.445 176.094 0.107 0.000 1.043 67 V CA 1.317 63.605 62.300 -0.020 0.000 1.014 67 V CB -0.291 31.457 31.823 -0.126 0.000 0.645 67 V HN 0.397 nan 8.190 nan 0.000 0.447 68 L N 0.324 121.606 121.223 0.100 0.000 2.191 68 L HA -0.100 4.241 4.340 0.002 0.000 0.212 68 L C 2.483 179.553 176.870 0.333 0.000 1.103 68 L CA 2.113 57.085 54.840 0.219 0.000 0.769 68 L CB -1.705 40.440 42.059 0.143 0.000 0.908 68 L HN 0.483 nan 8.230 nan 0.000 0.438 69 G N -0.378 108.551 108.800 0.216 0.000 2.511 69 G HA2 -0.280 3.681 3.960 0.002 0.000 0.216 69 G HA3 -0.280 3.681 3.960 0.002 0.000 0.216 69 G C 1.739 176.778 174.900 0.232 0.000 1.218 69 G CA 0.984 46.207 45.100 0.205 0.000 0.788 69 G HN 0.479 nan 8.290 nan 0.000 0.560 70 A N 0.209 123.159 122.820 0.216 0.000 1.940 70 A HA 0.017 4.338 4.320 0.002 0.000 0.219 70 A C 2.202 179.990 177.584 0.339 0.000 1.176 70 A CA 1.737 53.915 52.037 0.236 0.000 0.631 70 A CB -0.570 18.582 19.000 0.253 0.000 0.814 70 A HN 0.480 nan 8.150 nan 0.000 0.446 71 F N 0.618 120.689 119.950 0.201 0.000 2.075 71 F HA -0.161 4.367 4.527 0.002 0.000 0.297 71 F C 2.684 178.559 175.800 0.126 0.000 1.113 71 F CA 1.971 60.070 58.000 0.165 0.000 1.218 71 F CB -0.486 38.558 39.000 0.073 0.000 0.984 71 F HN 0.224 nan 8.300 nan 0.000 0.472 72 S N 0.191 116.144 115.700 0.422 0.000 2.365 72 S HA -0.258 4.213 4.470 0.002 0.000 0.225 72 S C 1.693 176.361 174.600 0.113 0.000 1.039 72 S CA 2.063 60.477 58.200 0.357 0.000 1.033 72 S CB -0.691 62.883 63.200 0.623 0.000 0.887 72 S HN 0.542 nan 8.310 nan 0.000 0.447 73 D N 0.294 120.762 120.400 0.113 0.000 2.264 73 D HA 0.031 4.672 4.640 0.002 0.000 0.208 73 D C 1.953 178.251 176.300 -0.004 0.000 0.966 73 D CA 1.029 55.063 54.000 0.057 0.000 0.864 73 D CB -0.862 39.959 40.800 0.036 0.000 0.933 73 D HN 0.540 nan 8.370 nan 0.000 0.499 74 G N 0.360 109.104 108.800 -0.094 0.000 2.484 74 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 74 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 74 G C 1.544 176.364 174.900 -0.133 0.000 1.130 74 G CA -0.059 44.950 45.100 -0.152 0.000 0.784 74 G HN 0.269 nan 8.290 nan 0.000 0.543 75 L N 0.540 121.608 121.223 -0.258 0.000 2.551 75 L HA 0.100 4.441 4.340 0.002 0.000 0.228 75 L C 2.829 179.597 176.870 -0.170 0.000 1.153 75 L CA 0.497 55.152 54.840 -0.308 0.000 0.851 75 L CB -0.016 41.752 42.059 -0.486 0.000 0.959 75 L HN 0.311 nan 8.230 nan 0.000 0.451 76 A N -1.499 121.269 122.820 -0.087 0.000 2.267 76 A HA 0.021 4.342 4.320 0.002 0.000 0.213 76 A C 0.473 177.783 177.584 -0.458 0.000 1.192 76 A CA 0.238 52.149 52.037 -0.211 0.000 0.851 76 A CB -0.313 18.570 19.000 -0.194 0.000 0.881 76 A HN 0.481 nan 8.150 nan 0.000 0.494 77 H N -1.361 117.617 119.070 -0.154 0.000 2.674 77 H HA 0.309 4.866 4.556 0.002 0.000 0.235 77 H C 0.513 175.762 175.328 -0.133 0.000 1.330 77 H CA -0.643 55.319 56.048 -0.144 0.000 1.052 77 H CB 0.145 29.800 29.762 -0.178 0.000 1.954 77 H HN 0.146 nan 8.280 nan 0.000 0.566 78 L N 0.715 121.904 121.223 -0.058 0.000 2.450 78 L HA -0.080 4.261 4.340 0.002 0.000 0.224 78 L C 0.818 177.657 176.870 -0.052 0.000 1.149 78 L CA 1.465 56.259 54.840 -0.077 0.000 0.816 78 L CB -0.093 41.894 42.059 -0.121 0.000 0.932 78 L HN 0.435 nan 8.230 nan 0.000 0.449 79 D N -1.652 118.724 120.400 -0.040 0.000 2.349 79 D HA 0.044 4.685 4.640 0.002 0.000 0.214 79 D C 0.371 176.657 176.300 -0.022 0.000 1.063 79 D CA 0.262 54.243 54.000 -0.032 0.000 0.847 79 D CB 0.241 41.018 40.800 -0.038 0.000 0.933 79 D HN 0.218 nan 8.370 nan 0.000 0.513 80 N N 0.422 119.115 118.700 -0.012 0.000 2.725 80 N HA 0.066 4.807 4.740 0.002 0.000 0.225 80 N C 0.574 176.068 175.510 -0.026 0.000 1.465 80 N CA -0.006 53.032 53.050 -0.020 0.000 0.830 80 N CB -0.108 38.371 38.487 -0.015 0.000 1.460 80 N HN -0.158 nan 8.380 nan 0.000 0.538 81 L N -0.008 121.215 121.223 0.000 0.000 2.141 81 L HA -0.010 4.331 4.340 0.002 0.000 0.209 81 L C 2.126 179.061 176.870 0.109 0.000 1.094 81 L CA 0.879 55.771 54.840 0.087 0.000 0.763 81 L CB -0.124 42.013 42.059 0.129 0.000 0.908 81 L HN 0.243 nan 8.230 nan 0.000 0.437 82 K N 0.548 120.948 120.400 0.000 0.000 2.009 82 K HA -0.128 4.193 4.320 0.002 0.000 0.210 82 K C 2.076 178.664 176.600 -0.020 0.000 1.049 82 K CA 1.632 57.882 56.287 -0.061 0.000 0.929 82 K CB -0.630 31.726 32.500 -0.239 0.000 0.714 82 K HN 0.307 nan 8.250 nan 0.000 0.440 83 G N -1.117 107.651 108.800 -0.053 0.000 2.448 83 G HA2 -0.172 3.789 3.960 0.002 0.000 0.218 83 G HA3 -0.172 3.789 3.960 0.002 0.000 0.218 83 G C 1.351 176.171 174.900 -0.133 0.000 1.135 83 G CA 1.194 46.259 45.100 -0.058 0.000 0.784 83 G HN 0.302 nan 8.290 nan 0.000 0.543 84 T N 0.695 115.105 114.554 -0.240 0.000 2.821 84 T HA -0.006 4.345 4.350 0.002 0.000 0.267 84 T C 1.432 175.777 174.700 -0.591 0.000 1.046 84 T CA 0.663 62.434 62.100 -0.549 0.000 1.139 84 T CB -0.237 68.119 68.868 -0.853 0.000 0.871 84 T HN 0.302 nan 8.240 nan 0.000 0.454 85 F N 0.559 120.449 119.950 -0.100 0.000 2.647 85 F HA 0.549 5.077 4.527 0.002 0.000 0.300 85 F C 1.996 177.795 175.800 -0.003 0.000 1.106 85 F CA -0.643 57.317 58.000 -0.067 0.000 1.313 85 F CB -0.316 38.623 39.000 -0.101 0.000 1.007 85 F HN 0.066 nan 8.300 nan 0.000 0.536 86 A N 0.387 123.286 122.820 0.131 0.000 1.873 86 A HA -0.221 4.100 4.320 0.002 0.000 0.218 86 A C 2.280 179.932 177.584 0.113 0.000 1.193 86 A CA 2.692 54.814 52.037 0.142 0.000 0.629 86 A CB -1.151 17.907 19.000 0.097 0.000 0.826 86 A HN 0.333 nan 8.150 nan 0.000 0.447 87 T N -0.350 114.248 114.554 0.074 0.000 2.904 87 T HA -0.053 4.298 4.350 0.002 0.000 0.267 87 T C 1.737 176.499 174.700 0.103 0.000 1.059 87 T CA 1.245 63.382 62.100 0.063 0.000 1.137 87 T CB -0.249 68.637 68.868 0.029 0.000 0.879 87 T HN 0.192 nan 8.240 nan 0.000 0.467 88 L N 1.243 122.561 121.223 0.157 0.000 2.141 88 L HA 0.097 4.438 4.340 0.002 0.000 0.209 88 L C 2.650 179.706 176.870 0.309 0.000 1.094 88 L CA 1.277 56.271 54.840 0.256 0.000 0.763 88 L CB -1.033 41.211 42.059 0.309 0.000 0.908 88 L HN 0.199 nan 8.230 nan 0.000 0.437 89 S N -0.775 115.056 115.700 0.218 0.000 2.368 89 S HA -0.178 4.294 4.470 0.002 0.000 0.224 89 S C 1.808 176.486 174.600 0.130 0.000 1.029 89 S CA 1.420 59.753 58.200 0.223 0.000 0.988 89 S CB -0.120 63.220 63.200 0.234 0.000 0.838 89 S HN 0.609 nan 8.310 nan 0.000 0.462 90 E N 0.488 120.732 120.200 0.073 0.000 2.106 90 E HA -0.114 4.238 4.350 0.002 0.000 0.192 90 E C 2.122 178.695 176.600 -0.045 0.000 0.984 90 E CA 1.038 57.433 56.400 -0.008 0.000 0.806 90 E CB -0.299 29.404 29.700 0.006 0.000 0.750 90 E HN 0.421 nan 8.360 nan 0.000 0.458 91 L N 0.685 121.915 121.223 0.011 0.000 2.046 91 L HA -0.190 4.152 4.340 0.002 0.000 0.208 91 L C 2.093 178.892 176.870 -0.119 0.000 1.077 91 L CA 1.894 56.706 54.840 -0.047 0.000 0.747 91 L CB -0.230 41.818 42.059 -0.018 0.000 0.896 91 L HN 0.066 nan 8.230 nan 0.000 0.432 92 H N -2.326 116.733 119.070 -0.018 0.000 2.423 92 H HA -0.169 4.389 4.556 0.002 0.000 0.297 92 H C 2.281 177.534 175.328 -0.125 0.000 1.075 92 H CA 1.738 57.825 56.048 0.066 0.000 1.342 92 H CB -0.327 29.673 29.762 0.397 0.000 1.395 92 H HN 0.535 nan 8.280 nan 0.000 0.530 93 C N 0.350 119.407 119.300 -0.404 0.000 2.863 93 C HA -0.101 4.360 4.460 0.002 0.000 0.288 93 C C 2.294 177.007 174.990 -0.462 0.000 1.289 93 C CA 1.073 59.607 59.018 -0.806 0.000 1.720 93 C CB -0.491 26.571 27.740 -1.131 0.000 2.153 93 C HN 0.568 nan 8.230 nan 0.000 0.497 94 D N 0.108 120.310 120.400 -0.331 0.000 2.178 94 D HA -0.063 4.578 4.640 0.002 0.000 0.202 94 D C 2.042 178.142 176.300 -0.334 0.000 0.974 94 D CA 1.308 55.175 54.000 -0.222 0.000 0.841 94 D CB -0.202 40.570 40.800 -0.047 0.000 0.953 94 D HN 0.439 nan 8.370 nan 0.000 0.478 95 K N -0.654 119.533 120.400 -0.355 0.000 2.344 95 K HA 0.288 4.609 4.320 0.002 0.000 0.200 95 K C 1.980 178.370 176.600 -0.351 0.000 1.132 95 K CA 0.118 56.235 56.287 -0.283 0.000 0.935 95 K CB 0.204 32.615 32.500 -0.149 0.000 1.089 95 K HN 0.006 nan 8.250 nan 0.000 0.496 96 L N 0.044 121.062 121.223 -0.342 0.000 2.375 96 L HA 0.110 4.451 4.340 0.002 0.000 0.215 96 L C -0.279 176.538 176.870 -0.088 0.000 1.108 96 L CA 0.126 54.845 54.840 -0.201 0.000 0.830 96 L CB -0.393 41.533 42.059 -0.222 0.000 0.959 96 L HN 0.384 nan 8.230 nan 0.000 0.457 97 H N -0.368 118.728 119.070 0.044 0.000 2.756 97 H HA -0.100 4.457 4.556 0.002 0.000 0.315 97 H C -0.414 175.022 175.328 0.181 0.000 1.210 97 H CA 0.167 56.280 56.048 0.108 0.000 1.150 97 H CB -2.004 27.821 29.762 0.105 0.000 1.463 97 H HN 0.063 nan 8.280 nan 0.000 0.427 98 V N 1.366 121.365 119.914 0.142 0.000 2.383 98 V HA 0.070 4.191 4.120 0.002 0.000 0.275 98 V C 0.944 177.023 176.094 -0.024 0.000 1.036 98 V CA -0.609 61.615 62.300 -0.126 0.000 0.889 98 V CB 1.884 33.559 31.823 -0.248 0.000 0.985 98 V HN 0.303 nan 8.190 nan 0.000 0.459 99 D N 7.193 127.564 120.400 -0.048 0.000 2.383 99 D HA 0.161 4.803 4.640 0.002 0.000 0.252 99 D C -1.581 174.407 176.300 -0.519 0.000 1.166 99 D CA -1.916 51.999 54.000 -0.142 0.000 0.879 99 D CB 1.838 42.646 40.800 0.013 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.462 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.883 177.873 177.300 -0.517 0.000 1.144 100 P CA 0.764 63.360 63.100 -0.840 0.000 0.783 100 P CB 0.282 31.672 31.700 -0.517 0.000 0.771 101 E N 0.393 120.401 120.200 -0.321 0.000 2.153 101 E HA -0.193 4.158 4.350 0.002 0.000 0.194 101 E C 1.500 178.001 176.600 -0.165 0.000 0.988 101 E CA 1.503 57.805 56.400 -0.164 0.000 0.811 101 E CB -1.082 28.572 29.700 -0.077 0.000 0.746 101 E HN 0.277 nan 8.360 nan 0.000 0.466 102 N N -0.941 117.599 118.700 -0.265 0.000 2.223 102 N HA -0.133 4.608 4.740 0.002 0.000 0.185 102 N C 1.151 176.594 175.510 -0.112 0.000 1.016 102 N CA 1.183 54.116 53.050 -0.195 0.000 0.863 102 N CB -0.202 38.141 38.487 -0.240 0.000 0.983 102 N HN 0.144 nan 8.380 nan 0.000 0.429 103 F N 0.980 120.880 119.950 -0.084 0.000 2.171 103 F HA -0.020 4.509 4.527 0.002 0.000 0.300 103 F C 2.234 177.989 175.800 -0.074 0.000 1.090 103 F CA 0.808 58.747 58.000 -0.102 0.000 1.293 103 F CB -0.574 38.335 39.000 -0.152 0.000 1.013 103 F HN -0.068 nan 8.300 nan 0.000 0.486 104 R N 0.069 120.616 120.500 0.079 0.000 2.073 104 R HA -0.051 4.290 4.340 0.002 0.000 0.229 104 R C 2.275 178.570 176.300 -0.009 0.000 1.120 104 R CA 0.939 57.056 56.100 0.029 0.000 0.967 104 R CB -0.611 29.688 30.300 -0.002 0.000 0.862 104 R HN 0.256 nan 8.270 nan 0.000 0.436 105 L N 0.210 121.391 121.223 -0.070 0.000 2.012 105 L HA -0.209 4.132 4.340 0.002 0.000 0.210 105 L C 2.327 179.184 176.870 -0.021 0.000 1.073 105 L CA 0.958 55.706 54.840 -0.155 0.000 0.748 105 L CB -0.516 41.344 42.059 -0.332 0.000 0.891 105 L HN 0.205 nan 8.230 nan 0.000 0.431 106 L N 0.279 121.515 121.223 0.021 0.000 2.012 106 L HA -0.110 4.231 4.340 0.002 0.000 0.210 106 L C 2.408 179.292 176.870 0.023 0.000 1.073 106 L CA 2.120 56.986 54.840 0.043 0.000 0.748 106 L CB -1.041 41.057 42.059 0.065 0.000 0.891 106 L HN 0.171 nan 8.230 nan 0.000 0.431 107 G N -0.648 108.172 108.800 0.034 0.000 2.529 107 G HA2 -0.377 3.584 3.960 0.002 0.000 0.219 107 G HA3 -0.377 3.584 3.960 0.002 0.000 0.219 107 G C 1.468 176.402 174.900 0.058 0.000 1.177 107 G CA 1.085 46.210 45.100 0.042 0.000 0.773 107 G HN 0.459 nan 8.290 nan 0.000 0.573 108 N N 0.152 118.891 118.700 0.064 0.000 2.142 108 N HA -0.080 4.662 4.740 0.002 0.000 0.186 108 N C 2.374 177.937 175.510 0.088 0.000 1.023 108 N CA 1.065 54.167 53.050 0.087 0.000 0.852 108 N CB -0.596 37.943 38.487 0.086 0.000 0.998 108 N HN 0.195 nan 8.380 nan 0.000 0.424 109 V N 1.450 121.417 119.914 0.088 0.000 2.287 109 V HA -0.199 3.922 4.120 0.002 0.000 0.248 109 V C 2.393 178.498 176.094 0.019 0.000 1.053 109 V CA 1.116 63.459 62.300 0.071 0.000 1.027 109 V CB -0.589 31.286 31.823 0.087 0.000 0.646 109 V HN 0.208 nan 8.190 nan 0.000 0.447 110 L N 0.205 121.425 121.223 -0.006 0.000 1.997 110 L HA -0.186 4.155 4.340 0.002 0.000 0.216 110 L C 2.387 179.233 176.870 -0.041 0.000 1.074 110 L CA 2.076 56.885 54.840 -0.052 0.000 0.763 110 L CB -0.700 41.282 42.059 -0.128 0.000 0.890 110 L HN 0.164 nan 8.230 nan 0.000 0.434 111 V N -1.297 118.631 119.914 0.023 0.000 2.392 111 V HA -0.363 3.758 4.120 0.002 0.000 0.249 111 V C 2.639 178.706 176.094 -0.044 0.000 1.059 111 V CA 1.850 64.181 62.300 0.050 0.000 1.051 111 V CB -0.938 31.009 31.823 0.207 0.000 0.658 111 V HN 0.653 nan 8.190 nan 0.000 0.455 112 C N -0.877 118.425 119.300 0.003 0.000 2.440 112 C HA -0.079 4.382 4.460 0.002 0.000 0.278 112 C C 2.756 177.729 174.990 -0.029 0.000 1.295 112 C CA 0.688 59.704 59.018 -0.003 0.000 1.738 112 C CB -0.741 27.005 27.740 0.010 0.000 1.987 112 C HN 0.441 nan 8.230 nan 0.000 0.492 113 V N 1.000 120.900 119.914 -0.024 0.000 2.295 113 V HA -0.216 3.905 4.120 0.002 0.000 0.246 113 V C 2.347 178.470 176.094 0.049 0.000 1.049 113 V CA 1.843 64.183 62.300 0.066 0.000 1.024 113 V CB -0.587 31.254 31.823 0.029 0.000 0.648 113 V HN 0.551 nan 8.190 nan 0.000 0.447 114 L N -0.027 121.073 121.223 -0.206 0.000 2.079 114 L HA -0.186 4.156 4.340 0.002 0.000 0.210 114 L C 2.703 179.263 176.870 -0.516 0.000 1.081 114 L CA 1.617 56.227 54.840 -0.383 0.000 0.752 114 L CB -0.794 40.842 42.059 -0.706 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.433 115 A N -0.735 121.675 122.820 -0.684 0.000 1.898 115 A HA -0.284 4.037 4.320 0.002 0.000 0.216 115 A C 2.135 179.726 177.584 0.012 0.000 1.181 115 A CA 1.792 53.640 52.037 -0.314 0.000 0.620 115 A CB -0.785 18.196 19.000 -0.032 0.000 0.819 115 A HN 0.479 nan 8.150 nan 0.000 0.442 116 H N -0.518 118.508 119.070 -0.074 0.000 2.319 116 H HA -0.168 4.389 4.556 0.002 0.000 0.299 116 H C 1.986 177.241 175.328 -0.123 0.000 1.092 116 H CA 2.335 58.343 56.048 -0.067 0.000 1.302 116 H CB -0.374 29.355 29.762 -0.054 0.000 1.373 116 H HN 0.668 nan 8.280 nan 0.000 0.497 117 H N -1.704 117.223 119.070 -0.237 0.000 2.333 117 H HA -0.062 4.495 4.556 0.002 0.000 0.302 117 H C 1.359 176.423 175.328 -0.439 0.000 1.075 117 H CA 1.421 57.217 56.048 -0.419 0.000 1.348 117 H CB -0.113 29.363 29.762 -0.477 0.000 1.393 117 H HN 0.369 nan 8.280 nan 0.000 0.509 118 F N 0.562 120.501 119.950 -0.017 0.000 2.727 118 F HA 0.171 4.699 4.527 0.002 0.000 0.302 118 F C 1.989 177.821 175.800 0.053 0.000 1.097 118 F CA 0.304 58.316 58.000 0.020 0.000 1.330 118 F CB -0.052 38.987 39.000 0.065 0.000 1.084 118 F HN 0.207 nan 8.300 nan 0.000 0.578 119 G N 2.011 110.905 108.800 0.155 0.000 2.678 119 G HA2 -0.482 3.479 3.960 0.002 0.000 0.362 119 G HA3 -0.482 3.479 3.960 0.002 0.000 0.362 119 G C 1.661 176.676 174.900 0.193 0.000 1.169 119 G CA 1.391 46.570 45.100 0.132 0.000 0.933 119 G HN 0.381 nan 8.290 nan 0.000 0.587 120 K N 0.294 120.777 120.400 0.138 0.000 2.052 120 K HA -0.243 4.079 4.320 0.002 0.000 0.215 120 K C 2.262 178.954 176.600 0.154 0.000 1.053 120 K CA 2.051 58.411 56.287 0.123 0.000 0.934 120 K CB -0.436 32.116 32.500 0.088 0.000 0.717 120 K HN 0.626 nan 8.250 nan 0.000 0.450 121 E N 0.180 120.499 120.200 0.199 0.000 2.171 121 E HA -0.146 4.205 4.350 0.002 0.000 0.197 121 E C 0.197 176.916 176.600 0.198 0.000 0.997 121 E CA 0.605 57.123 56.400 0.197 0.000 0.810 121 E CB -0.069 29.794 29.700 0.271 0.000 0.738 121 E HN 0.197 nan 8.360 nan 0.000 0.467 122 F N 1.975 121.976 119.950 0.085 0.000 2.626 122 F HA 0.083 4.611 4.527 0.002 0.000 0.353 122 F C 0.290 176.124 175.800 0.057 0.000 1.230 122 F CA -0.344 57.688 58.000 0.052 0.000 1.298 122 F CB -0.386 38.664 39.000 0.083 0.000 1.670 122 F HN -0.201 nan 8.300 nan 0.000 0.633 123 T N 1.430 115.912 114.554 -0.119 0.000 2.813 123 T HA 0.221 4.572 4.350 0.002 0.000 0.297 123 T C -1.577 173.001 174.700 -0.203 0.000 1.036 123 T CA -1.518 60.521 62.100 -0.102 0.000 1.044 123 T CB 1.275 70.110 68.868 -0.055 0.000 0.993 123 T HN 0.154 nan 8.240 nan 0.000 0.535 124 P HA -0.051 nan 4.420 nan 0.000 0.216 124 P C -1.438 175.794 177.300 -0.113 0.000 1.157 124 P CA 1.450 64.495 63.100 -0.091 0.000 0.880 124 P CB -1.221 30.458 31.700 -0.035 0.000 0.791 125 P HA -0.077 nan 4.420 nan 0.000 0.218 125 P C 1.556 178.788 177.300 -0.112 0.000 1.149 125 P CA 1.015 64.065 63.100 -0.083 0.000 0.817 125 P CB -0.450 31.215 31.700 -0.059 0.000 0.785 126 V N 0.087 119.894 119.914 -0.178 0.000 2.453 126 V HA -0.215 3.906 4.120 0.002 0.000 0.247 126 V C 2.797 178.719 176.094 -0.287 0.000 1.048 126 V CA 1.699 63.882 62.300 -0.195 0.000 1.049 126 V CB -1.272 30.423 31.823 -0.213 0.000 0.672 126 V HN 0.168 nan 8.190 nan 0.000 0.457 127 Q N 0.511 119.985 119.800 -0.543 0.000 2.061 127 Q HA -0.237 4.105 4.340 0.002 0.000 0.204 127 Q C 2.266 178.243 176.000 -0.039 0.000 0.984 127 Q CA 2.169 57.739 55.803 -0.389 0.000 0.846 127 Q CB -0.324 28.241 28.738 -0.288 0.000 0.902 127 Q HN 0.589 nan 8.270 nan 0.000 0.421 128 A N 1.027 123.814 122.820 -0.056 0.000 1.892 128 A HA -0.221 4.101 4.320 0.002 0.000 0.218 128 A C 2.337 179.917 177.584 -0.006 0.000 1.188 128 A CA 2.159 54.186 52.037 -0.015 0.000 0.631 128 A CB -1.216 17.763 19.000 -0.035 0.000 0.822 128 A HN 0.617 nan 8.150 nan 0.000 0.447 129 A N -2.005 120.797 122.820 -0.030 0.000 1.930 129 A HA -0.061 4.260 4.320 0.002 0.000 0.217 129 A C 2.101 179.632 177.584 -0.088 0.000 1.175 129 A CA 1.541 53.530 52.037 -0.080 0.000 0.627 129 A CB -0.746 18.180 19.000 -0.122 0.000 0.815 129 A HN 0.598 nan 8.150 nan 0.000 0.443 130 Y N 0.150 120.463 120.300 0.022 0.000 2.293 130 Y HA -0.174 4.378 4.550 0.002 0.000 0.291 130 Y C 2.810 178.774 175.900 0.107 0.000 1.137 130 Y CA 1.637 59.804 58.100 0.111 0.000 1.202 130 Y CB 0.010 38.624 38.460 0.257 0.000 0.990 130 Y HN 0.323 nan 8.280 nan 0.000 0.537 131 Q N 0.449 120.369 119.800 0.201 0.000 2.124 131 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 131 Q C 1.913 177.961 176.000 0.081 0.000 0.977 131 Q CA 1.393 57.280 55.803 0.140 0.000 0.850 131 Q CB -0.246 28.555 28.738 0.104 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.429 132 K N -0.016 120.405 120.400 0.035 0.000 2.155 132 K HA -0.042 4.280 4.320 0.002 0.000 0.203 132 K C 2.174 178.767 176.600 -0.011 0.000 1.052 132 K CA 0.895 57.185 56.287 0.004 0.000 0.948 132 K CB 0.105 32.590 32.500 -0.024 0.000 0.728 132 K HN -0.016 nan 8.250 nan 0.000 0.448 133 V N 1.396 121.292 119.914 -0.029 0.000 2.323 133 V HA -0.205 3.916 4.120 0.002 0.000 0.244 133 V C 2.411 178.529 176.094 0.039 0.000 1.041 133 V CA 1.683 63.950 62.300 -0.056 0.000 1.025 133 V CB -0.475 31.249 31.823 -0.165 0.000 0.656 133 V HN 0.205 nan 8.190 nan 0.000 0.451 134 V N -0.232 119.767 119.914 0.141 0.000 2.343 134 V HA -0.177 3.944 4.120 0.002 0.000 0.247 134 V C 2.506 178.648 176.094 0.080 0.000 1.051 134 V CA 2.005 64.409 62.300 0.174 0.000 1.036 134 V CB -1.498 30.433 31.823 0.181 0.000 0.654 134 V HN 0.380 nan 8.190 nan 0.000 0.451 135 A N 1.498 124.353 122.820 0.059 0.000 1.858 135 A HA 0.034 4.355 4.320 0.002 0.000 0.216 135 A C 2.463 180.050 177.584 0.005 0.000 1.190 135 A CA 2.208 54.265 52.037 0.033 0.000 0.617 135 A CB -1.655 17.366 19.000 0.034 0.000 0.827 135 A HN 0.735 nan 8.150 nan 0.000 0.443 136 G N -0.498 108.298 108.800 -0.007 0.000 2.476 136 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 136 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 136 G C 1.539 176.400 174.900 -0.066 0.000 1.164 136 G CA 1.434 46.516 45.100 -0.030 0.000 0.768 136 G HN 0.340 nan 8.290 nan 0.000 0.560 137 V N 1.573 121.427 119.914 -0.099 0.000 2.295 137 V HA -0.135 3.986 4.120 0.002 0.000 0.246 137 V C 3.349 179.264 176.094 -0.298 0.000 1.049 137 V CA 2.083 64.231 62.300 -0.254 0.000 1.024 137 V CB -0.940 30.740 31.823 -0.238 0.000 0.648 137 V HN 0.496 nan 8.190 nan 0.000 0.447 138 A N 0.042 122.776 122.820 -0.143 0.000 1.908 138 A HA -0.252 4.069 4.320 0.002 0.000 0.218 138 A C 2.114 179.669 177.584 -0.048 0.000 1.181 138 A CA 2.097 54.088 52.037 -0.076 0.000 0.627 138 A CB -0.727 18.306 19.000 0.055 0.000 0.818 138 A HN 0.654 nan 8.150 nan 0.000 0.445 139 N N 0.089 118.769 118.700 -0.034 0.000 2.084 139 N HA -0.138 4.603 4.740 0.002 0.000 0.190 139 N C 2.057 177.577 175.510 0.017 0.000 1.030 139 N CA 1.310 54.363 53.050 0.005 0.000 0.849 139 N CB -0.266 38.224 38.487 0.005 0.000 1.012 139 N HN 0.489 nan 8.380 nan 0.000 0.423 140 A N 1.679 124.477 122.820 -0.037 0.000 1.902 140 A HA -0.077 4.244 4.320 0.002 0.000 0.217 140 A C 2.286 179.886 177.584 0.027 0.000 1.181 140 A CA 0.949 52.993 52.037 0.012 0.000 0.623 140 A CB -0.743 18.287 19.000 0.050 0.000 0.818 140 A HN 0.189 nan 8.150 nan 0.000 0.443 141 L N -1.043 120.055 121.223 -0.209 0.000 2.141 141 L HA -0.152 4.189 4.340 0.002 0.000 0.209 141 L C 2.878 179.790 176.870 0.070 0.000 1.094 141 L CA 0.911 55.562 54.840 -0.315 0.000 0.763 141 L CB -0.264 41.139 42.059 -1.094 0.000 0.908 141 L HN 0.461 nan 8.230 nan 0.000 0.437 142 A N -1.759 121.132 122.820 0.119 0.000 2.072 142 A HA -0.191 4.130 4.320 0.002 0.000 0.216 142 A C 2.126 179.876 177.584 0.277 0.000 1.156 142 A CA 0.577 52.691 52.037 0.129 0.000 0.701 142 A CB -0.754 18.257 19.000 0.019 0.000 0.816 142 A HN 0.499 nan 8.150 nan 0.000 0.458 143 H N 0.703 119.876 119.070 0.172 0.000 2.321 143 H HA -0.137 4.420 4.556 0.002 0.000 0.295 143 H C 0.566 176.016 175.328 0.203 0.000 1.102 143 H CA 1.836 57.976 56.048 0.153 0.000 1.266 143 H CB 0.125 29.947 29.762 0.100 0.000 1.363 143 H HN 0.261 nan 8.280 nan 0.000 0.492 144 K N 0.478 120.900 120.400 0.036 0.000 2.437 144 K HA 0.023 4.344 4.320 0.002 0.000 0.198 144 K C -0.422 176.275 176.600 0.161 0.000 1.024 144 K CA -0.191 56.075 56.287 -0.036 0.000 1.148 144 K CB -0.179 32.319 32.500 -0.003 0.000 0.860 144 K HN 0.325 nan 8.250 nan 0.000 0.515 145 Y N 1.566 121.915 120.300 0.082 0.000 2.411 145 Y HA -0.028 4.524 4.550 0.002 0.000 0.333 145 Y C 1.129 177.105 175.900 0.126 0.000 1.186 145 Y CA 0.163 58.324 58.100 0.102 0.000 1.381 145 Y CB 0.520 39.020 38.460 0.066 0.000 1.273 145 Y HN 0.294 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.133 119.070 0.104 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496