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 1j41_1_H 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 0.000 175.920 176.094 -0.290 0.000 1.182 1 V CA 0.000 62.056 62.300 -0.406 0.000 1.235 1 V CB 0.000 31.608 31.823 -0.358 0.000 1.184 2 H N -0.271 118.772 119.070 -0.045 0.000 3.229 2 H HA 0.586 5.142 4.556 0.000 0.000 0.211 2 H C -1.106 174.195 175.328 -0.046 0.000 1.364 2 H CA -0.529 55.495 56.048 -0.040 0.000 1.270 2 H CB 0.356 30.099 29.762 -0.030 0.000 2.309 2 H HN 0.290 nan 8.280 nan 0.000 0.520 3 L N 1.679 122.910 121.223 0.014 0.000 2.292 3 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 3 L C 0.923 177.789 176.870 -0.007 0.000 1.065 3 L CA -0.013 54.825 54.840 -0.004 0.000 0.806 3 L CB 1.874 43.891 42.059 -0.071 0.000 1.175 3 L HN 0.277 nan 8.230 nan 0.000 0.431 4 T N 4.147 118.698 114.554 -0.004 0.000 2.868 4 T HA 0.197 4.547 4.350 -0.000 0.000 0.292 4 T C -1.589 173.097 174.700 -0.022 0.000 1.028 4 T CA -1.405 60.689 62.100 -0.010 0.000 1.059 4 T CB 1.233 70.096 68.868 -0.008 0.000 0.991 4 T HN 0.400 nan 8.240 nan 0.000 0.531 5 P HA -0.176 nan 4.420 nan 0.000 0.214 5 P C 1.515 178.801 177.300 -0.022 0.000 1.169 5 P CA 1.289 64.376 63.100 -0.022 0.000 0.908 5 P CB 0.053 31.743 31.700 -0.017 0.000 0.791 6 E N 0.170 120.359 120.200 -0.018 0.000 2.204 6 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 6 E C 1.752 178.339 176.600 -0.022 0.000 0.989 6 E CA 1.203 57.593 56.400 -0.017 0.000 0.824 6 E CB -0.891 28.801 29.700 -0.013 0.000 0.756 6 E HN 0.417 nan 8.360 nan 0.000 0.477 7 E N 1.245 121.427 120.200 -0.029 0.000 2.046 7 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 7 E C 2.144 178.705 176.600 -0.065 0.000 0.982 7 E CA 0.720 57.094 56.400 -0.042 0.000 0.800 7 E CB 0.025 29.702 29.700 -0.039 0.000 0.756 7 E HN 0.181 nan 8.360 nan 0.000 0.449 8 K N 0.469 120.830 120.400 -0.065 0.000 2.063 8 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 8 K C 2.438 179.005 176.600 -0.056 0.000 1.048 8 K CA 1.096 57.334 56.287 -0.080 0.000 0.928 8 K CB -0.196 32.261 32.500 -0.072 0.000 0.713 8 K HN -0.058 nan 8.250 nan 0.000 0.442 9 S N 0.274 115.954 115.700 -0.032 0.000 2.359 9 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 9 S C 1.976 176.580 174.600 0.008 0.000 1.035 9 S CA 1.391 59.585 58.200 -0.010 0.000 1.018 9 S CB -0.197 62.998 63.200 -0.007 0.000 0.876 9 S HN 0.422 nan 8.310 nan 0.000 0.448 10 A N 0.665 123.486 122.820 0.003 0.000 1.902 10 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 10 A C 2.325 179.959 177.584 0.083 0.000 1.181 10 A CA 1.836 53.891 52.037 0.031 0.000 0.623 10 A CB -1.047 17.962 19.000 0.014 0.000 0.818 10 A HN 0.433 nan 8.150 nan 0.000 0.443 11 V N -0.376 119.538 119.914 0.000 0.000 2.295 11 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 11 V C 2.769 178.949 176.094 0.142 0.000 1.049 11 V CA 2.545 64.808 62.300 -0.061 0.000 1.024 11 V CB -1.287 30.310 31.823 -0.377 0.000 0.648 11 V HN 0.612 nan 8.190 nan 0.000 0.447 12 T N 0.349 114.946 114.554 0.072 0.000 2.652 12 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 12 T C 2.052 176.855 174.700 0.172 0.000 1.039 12 T CA 1.820 63.992 62.100 0.120 0.000 1.153 12 T CB -0.494 68.402 68.868 0.046 0.000 0.863 12 T HN 0.580 nan 8.240 nan 0.000 0.428 13 A N 1.239 124.131 122.820 0.121 0.000 1.877 13 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 13 A C 2.335 179.988 177.584 0.114 0.000 1.186 13 A CA 1.119 53.216 52.037 0.100 0.000 0.620 13 A CB -0.877 18.159 19.000 0.061 0.000 0.822 13 A HN 0.435 nan 8.150 nan 0.000 0.443 14 L N -1.453 119.853 121.223 0.138 0.000 2.046 14 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 14 L C 2.483 179.458 176.870 0.175 0.000 1.077 14 L CA 1.719 56.578 54.840 0.033 0.000 0.747 14 L CB -0.537 41.565 42.059 0.072 0.000 0.896 14 L HN 0.792 nan 8.230 nan 0.000 0.432 15 W N 0.701 122.114 121.300 0.188 0.000 2.402 15 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 15 W C 1.844 178.459 176.519 0.159 0.000 1.221 15 W CA 1.198 58.676 57.345 0.223 0.000 1.257 15 W CB -0.159 29.453 29.460 0.254 0.000 1.120 15 W HN 0.254 nan 8.180 nan 0.000 0.551 16 G N 0.458 109.386 108.800 0.212 0.000 2.559 16 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 16 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 16 G C 1.396 176.329 174.900 0.055 0.000 1.126 16 G CA 0.459 45.624 45.100 0.108 0.000 0.778 16 G HN 0.248 nan 8.290 nan 0.000 0.543 17 K N -0.304 120.146 120.400 0.084 0.000 2.358 17 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 17 K C 0.001 176.683 176.600 0.137 0.000 1.030 17 K CA -0.276 56.109 56.287 0.163 0.000 1.097 17 K CB 1.378 34.079 32.500 0.334 0.000 0.862 17 K HN 0.085 nan 8.250 nan 0.000 0.534 18 V N 3.129 122.994 119.914 -0.082 0.000 2.508 18 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 18 V C 0.206 176.078 176.094 -0.370 0.000 1.041 18 V CA -0.586 61.529 62.300 -0.309 0.000 1.016 18 V CB 0.781 32.100 31.823 -0.841 0.000 0.984 18 V HN 0.264 nan 8.190 nan 0.000 0.478 19 N N 4.597 123.062 118.700 -0.391 0.000 2.415 19 N HA 0.072 4.812 4.740 -0.000 0.000 0.246 19 N C 0.889 176.223 175.510 -0.294 0.000 1.078 19 N CA -0.143 52.720 53.050 -0.313 0.000 0.942 19 N CB 1.788 40.081 38.487 -0.324 0.000 1.140 19 N HN 0.528 nan 8.380 nan 0.000 0.501 20 V N 1.308 121.087 119.914 -0.226 0.000 2.515 20 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 20 V C 1.227 177.257 176.094 -0.106 0.000 1.058 20 V CA 1.490 63.696 62.300 -0.156 0.000 1.064 20 V CB -0.488 31.298 31.823 -0.061 0.000 0.675 20 V HN 0.391 nan 8.190 nan 0.000 0.461 21 D N 0.710 121.048 120.400 -0.103 0.000 2.097 21 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 21 D C 2.251 178.494 176.300 -0.095 0.000 0.989 21 D CA 1.918 55.871 54.000 -0.079 0.000 0.827 21 D CB -0.142 40.616 40.800 -0.071 0.000 0.966 21 D HN 0.631 nan 8.370 nan 0.000 0.456 22 E N 0.045 120.162 120.200 -0.140 0.000 2.028 22 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 22 E C 2.231 178.740 176.600 -0.153 0.000 0.988 22 E CA 0.662 56.970 56.400 -0.153 0.000 0.799 22 E CB 0.041 29.612 29.700 -0.215 0.000 0.755 22 E HN 0.073 nan 8.360 nan 0.000 0.447 23 V N 0.838 120.632 119.914 -0.200 0.000 2.453 23 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 23 V C 2.255 178.290 176.094 -0.098 0.000 1.048 23 V CA 1.895 64.091 62.300 -0.174 0.000 1.049 23 V CB -0.736 30.947 31.823 -0.235 0.000 0.672 23 V HN 0.405 nan 8.190 nan 0.000 0.457 24 G N 0.088 108.842 108.800 -0.076 0.000 2.404 24 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 24 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 24 G C 1.646 176.531 174.900 -0.026 0.000 1.174 24 G CA 0.865 45.947 45.100 -0.030 0.000 0.780 24 G HN 0.556 nan 8.290 nan 0.000 0.537 25 G N 0.518 109.298 108.800 -0.034 0.000 2.421 25 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 25 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 25 G C 1.652 176.535 174.900 -0.028 0.000 1.171 25 G CA 1.077 46.162 45.100 -0.024 0.000 0.775 25 G HN 0.366 nan 8.290 nan 0.000 0.543 26 E N 0.763 120.940 120.200 -0.039 0.000 2.077 26 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 26 E C 2.952 179.536 176.600 -0.027 0.000 0.989 26 E CA 1.043 57.425 56.400 -0.030 0.000 0.800 26 E CB -0.388 29.295 29.700 -0.029 0.000 0.746 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 A N 1.249 124.049 122.820 -0.032 0.000 1.855 27 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 27 A C 2.247 179.823 177.584 -0.014 0.000 1.191 27 A CA 1.238 53.260 52.037 -0.025 0.000 0.613 27 A CB -0.673 18.304 19.000 -0.039 0.000 0.829 27 A HN 0.239 nan 8.150 nan 0.000 0.442 28 L N 0.201 121.415 121.223 -0.015 0.000 2.046 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 28 L C 2.386 179.221 176.870 -0.058 0.000 1.077 28 L CA 2.289 57.111 54.840 -0.030 0.000 0.747 28 L CB -1.086 40.961 42.059 -0.021 0.000 0.896 28 L HN 0.315 nan 8.230 nan 0.000 0.432 29 G N -0.794 107.980 108.800 -0.043 0.000 2.446 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G C 1.777 176.647 174.900 -0.049 0.000 1.168 29 G CA 0.828 45.901 45.100 -0.045 0.000 0.771 29 G HN 0.388 nan 8.290 nan 0.000 0.551 30 R N -0.576 119.900 120.500 -0.040 0.000 2.115 30 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 30 R C 2.492 178.768 176.300 -0.040 0.000 1.111 30 R CA 0.899 56.968 56.100 -0.052 0.000 0.976 30 R CB -0.447 29.826 30.300 -0.045 0.000 0.870 30 R HN 0.375 nan 8.270 nan 0.000 0.445 31 L N 1.025 122.255 121.223 0.012 0.000 2.012 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 31 L C 1.836 178.712 176.870 0.011 0.000 1.073 31 L CA 1.751 56.644 54.840 0.089 0.000 0.748 31 L CB -0.216 41.887 42.059 0.073 0.000 0.891 31 L HN 0.149 nan 8.230 nan 0.000 0.431 32 L N -1.922 119.273 121.223 -0.047 0.000 2.217 32 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 32 L C 2.233 179.046 176.870 -0.095 0.000 1.107 32 L CA 0.425 55.224 54.840 -0.068 0.000 0.783 32 L CB -0.397 41.616 42.059 -0.076 0.000 0.919 32 L HN 0.144 nan 8.230 nan 0.000 0.442 33 V N -1.205 118.645 119.914 -0.108 0.000 2.379 33 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 33 V C 2.244 178.215 176.094 -0.205 0.000 1.035 33 V CA 0.961 63.188 62.300 -0.122 0.000 1.035 33 V CB 0.389 32.153 31.823 -0.098 0.000 0.673 33 V HN 0.135 nan 8.190 nan 0.000 0.457 34 V N -1.298 118.428 119.914 -0.313 0.000 2.591 34 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 34 V C 0.735 176.318 176.094 -0.853 0.000 1.053 34 V CA 1.283 63.236 62.300 -0.579 0.000 1.068 34 V CB -0.506 30.877 31.823 -0.733 0.000 0.689 34 V HN 0.628 nan 8.190 nan 0.000 0.462 35 Y N 0.265 120.311 120.300 -0.424 0.000 2.658 35 Y HA 0.377 4.927 4.550 -0.000 0.000 0.362 35 Y C -1.666 173.636 175.900 -0.995 0.000 1.017 35 Y CA -2.727 54.741 58.100 -1.054 0.000 1.134 35 Y CB 0.387 38.222 38.460 -1.041 0.000 1.144 35 Y HN 0.144 nan 8.280 nan 0.000 0.655 36 P HA -0.183 nan 4.420 nan 0.000 0.222 36 P C 1.141 178.429 177.300 -0.020 0.000 1.147 36 P CA 1.437 64.456 63.100 -0.135 0.000 0.790 36 P CB -0.035 31.668 31.700 0.004 0.000 0.780 37 W N 1.331 122.690 121.300 0.097 0.000 2.421 37 W HA -0.113 4.547 4.660 -0.000 0.000 0.270 37 W C 1.650 178.212 176.519 0.072 0.000 1.233 37 W CA 1.620 59.000 57.345 0.058 0.000 1.226 37 W CB -2.504 26.985 29.460 0.047 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.444 113.016 114.554 -0.158 0.000 3.051 38 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 38 T C 1.497 176.366 174.700 0.282 0.000 1.127 38 T CA 1.482 63.676 62.100 0.157 0.000 1.107 38 T CB -0.579 68.363 68.868 0.123 0.000 0.898 38 T HN 0.486 nan 8.240 nan 0.000 0.517 39 Q N 1.126 121.014 119.800 0.147 0.000 2.364 39 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 39 Q C 2.459 178.511 176.000 0.087 0.000 0.977 39 Q CA 1.287 57.197 55.803 0.179 0.000 0.885 39 Q CB -0.349 28.442 28.738 0.088 0.000 0.941 39 Q HN 0.797 nan 8.270 nan 0.000 0.464 40 R N -0.220 120.236 120.500 -0.073 0.000 2.193 40 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 40 R C 0.963 177.021 176.300 -0.403 0.000 1.110 40 R CA 1.249 57.196 56.100 -0.256 0.000 0.988 40 R CB -0.295 29.796 30.300 -0.349 0.000 0.871 40 R HN 0.134 nan 8.270 nan 0.000 0.458 41 F N -0.256 119.565 119.950 -0.215 0.000 2.811 41 F HA 0.211 4.738 4.527 -0.000 0.000 0.301 41 F C 0.315 175.503 175.800 -1.021 0.000 1.151 41 F CA 0.166 57.812 58.000 -0.591 0.000 1.412 41 F CB 0.279 38.826 39.000 -0.754 0.000 1.113 41 F HN -0.077 nan 8.300 nan 0.000 0.579 42 F N -0.718 119.140 119.950 -0.154 0.000 2.810 42 F HA 0.242 4.769 4.527 -0.000 0.000 0.353 42 F C 1.388 177.062 175.800 -0.210 0.000 1.227 42 F CA -0.717 57.014 58.000 -0.448 0.000 1.210 42 F CB -0.288 38.300 39.000 -0.688 0.000 1.039 42 F HN -0.154 nan 8.300 nan 0.000 0.509 43 E N 0.126 120.321 120.200 -0.008 0.000 2.160 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 43 E C 2.176 178.848 176.600 0.120 0.000 0.991 43 E CA 1.673 58.103 56.400 0.050 0.000 0.810 43 E CB -0.309 29.396 29.700 0.009 0.000 0.742 43 E HN 0.442 nan 8.360 nan 0.000 0.466 44 S N 0.134 115.929 115.700 0.158 0.000 2.547 44 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 44 S C 1.463 176.293 174.600 0.383 0.000 0.980 44 S CA 0.186 58.527 58.200 0.234 0.000 0.941 44 S CB -0.322 63.012 63.200 0.224 0.000 0.763 44 S HN 0.027 nan 8.310 nan 0.000 0.532 45 F N 2.547 122.553 119.950 0.094 0.000 2.811 45 F HA 0.397 4.923 4.527 -0.000 0.000 0.301 45 F C 1.964 177.796 175.800 0.053 0.000 1.151 45 F CA -0.440 57.608 58.000 0.081 0.000 1.412 45 F CB -0.534 38.530 39.000 0.106 0.000 1.113 45 F HN 0.499 nan 8.300 nan 0.000 0.579 46 G N 0.059 108.991 108.800 0.220 0.000 2.545 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.240 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.240 46 G C -0.647 174.318 174.900 0.108 0.000 1.172 46 G CA -0.225 44.949 45.100 0.124 0.000 0.949 46 G HN 0.188 nan 8.290 nan 0.000 0.574 47 D N 1.416 121.862 120.400 0.078 0.000 2.339 47 D HA 0.500 5.140 4.640 -0.000 0.000 0.256 47 D C 1.074 177.412 176.300 0.063 0.000 1.214 47 D CA 0.093 54.128 54.000 0.059 0.000 0.877 47 D CB 0.213 41.036 40.800 0.038 0.000 1.111 47 D HN 0.471 nan 8.370 nan 0.000 0.478 48 L N 2.955 124.213 121.223 0.058 0.000 3.366 48 L HA 0.096 4.436 4.340 -0.000 0.000 0.304 48 L C 1.577 178.466 176.870 0.031 0.000 1.292 48 L CA -0.157 54.712 54.840 0.049 0.000 1.012 48 L CB 0.317 42.415 42.059 0.065 0.000 1.414 48 L HN 0.332 nan 8.230 nan 0.000 0.603 49 S N -1.681 114.035 115.700 0.027 0.000 2.496 49 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 49 S C 0.947 175.555 174.600 0.012 0.000 0.996 49 S CA 0.503 58.716 58.200 0.021 0.000 0.927 49 S CB -0.182 63.030 63.200 0.021 0.000 0.774 49 S HN 0.447 nan 8.310 nan 0.000 0.524 50 T N -2.846 111.712 114.554 0.008 0.000 2.883 50 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 50 T C -2.782 171.914 174.700 -0.006 0.000 1.117 50 T CA -1.740 60.361 62.100 0.000 0.000 1.006 50 T CB 1.477 70.345 68.868 0.000 0.000 1.191 50 T HN -0.240 nan 8.240 nan 0.000 0.508 51 P HA -0.037 nan 4.420 nan 0.000 0.215 51 P C 0.865 178.156 177.300 -0.015 0.000 1.157 51 P CA 1.077 64.165 63.100 -0.021 0.000 0.868 51 P CB -0.009 31.674 31.700 -0.028 0.000 0.788 52 D N -0.833 119.561 120.400 -0.011 0.000 2.144 52 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 52 D C 1.999 178.297 176.300 -0.004 0.000 0.984 52 D CA 1.441 55.436 54.000 -0.008 0.000 0.834 52 D CB -0.805 39.991 40.800 -0.007 0.000 0.955 52 D HN 0.065 nan 8.370 nan 0.000 0.465 53 A N 0.479 123.300 122.820 0.001 0.000 1.898 53 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 53 A C 2.497 180.087 177.584 0.011 0.000 1.181 53 A CA 1.097 53.139 52.037 0.008 0.000 0.620 53 A CB -0.701 18.307 19.000 0.013 0.000 0.819 53 A HN 0.138 nan 8.150 nan 0.000 0.442 54 V N 0.052 119.970 119.914 0.007 0.000 2.261 54 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 54 V C 2.654 178.749 176.094 0.001 0.000 1.047 54 V CA 2.075 64.379 62.300 0.007 0.000 1.015 54 V CB -0.652 31.165 31.823 -0.009 0.000 0.642 54 V HN 0.508 nan 8.190 nan 0.000 0.446 55 M N 0.390 119.986 119.600 -0.008 0.000 2.296 55 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 55 M C 2.058 178.353 176.300 -0.009 0.000 1.064 55 M CA 1.758 57.051 55.300 -0.012 0.000 1.109 55 M CB -1.552 31.039 32.600 -0.015 0.000 1.396 55 M HN 0.432 nan 8.290 nan 0.000 0.430 56 G N -0.074 108.722 108.800 -0.006 0.000 3.088 56 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 56 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 56 G C 0.585 175.481 174.900 -0.006 0.000 1.159 56 G CA -0.295 44.800 45.100 -0.008 0.000 0.760 56 G HN 0.391 nan 8.290 nan 0.000 0.550 57 N N 1.392 120.094 118.700 0.003 0.000 2.434 57 N HA 0.078 4.818 4.740 -0.000 0.000 0.268 57 N C -1.494 174.006 175.510 -0.017 0.000 1.256 57 N CA -1.214 51.840 53.050 0.006 0.000 0.914 57 N CB 1.907 40.418 38.487 0.040 0.000 1.088 57 N HN -0.089 nan 8.380 nan 0.000 0.478 58 P HA -0.097 nan 4.420 nan 0.000 0.218 58 P C 0.772 178.011 177.300 -0.102 0.000 1.148 58 P CA 1.495 64.561 63.100 -0.056 0.000 0.822 58 P CB 0.363 32.030 31.700 -0.055 0.000 0.784 59 K N -0.756 119.534 120.400 -0.184 0.000 2.103 59 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 59 K C 1.958 178.379 176.600 -0.298 0.000 1.052 59 K CA 0.942 56.964 56.287 -0.441 0.000 0.945 59 K CB -0.748 31.212 32.500 -0.900 0.000 0.722 59 K HN -0.033 nan 8.250 nan 0.000 0.443 60 V N 2.126 122.033 119.914 -0.011 0.000 2.287 60 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 60 V C 2.048 178.192 176.094 0.084 0.000 1.053 60 V CA 1.810 64.201 62.300 0.152 0.000 1.027 60 V CB -0.384 31.494 31.823 0.092 0.000 0.646 60 V HN 0.298 nan 8.190 nan 0.000 0.447 61 K N 0.157 120.569 120.400 0.020 0.000 2.025 61 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 61 K C 2.332 178.942 176.600 0.016 0.000 1.049 61 K CA 1.449 57.741 56.287 0.007 0.000 0.933 61 K CB -0.450 32.041 32.500 -0.014 0.000 0.714 61 K HN 0.465 nan 8.250 nan 0.000 0.438 62 A N 0.927 123.750 122.820 0.005 0.000 1.902 62 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 62 A C 1.951 179.581 177.584 0.076 0.000 1.181 62 A CA 1.785 53.832 52.037 0.016 0.000 0.623 62 A CB -0.711 18.278 19.000 -0.019 0.000 0.818 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 H N -0.534 118.560 119.070 0.039 0.000 2.357 63 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 63 H C 2.212 177.620 175.328 0.133 0.000 1.082 63 H CA 1.579 57.718 56.048 0.151 0.000 1.342 63 H CB -0.495 29.487 29.762 0.366 0.000 1.389 63 H HN 0.360 nan 8.280 nan 0.000 0.511 64 G N 0.321 109.174 108.800 0.088 0.000 2.442 64 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 64 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 64 G C 1.705 176.604 174.900 -0.000 0.000 1.141 64 G CA 0.888 46.002 45.100 0.023 0.000 0.763 64 G HN 0.422 nan 8.290 nan 0.000 0.554 65 K N 0.400 120.803 120.400 0.005 0.000 2.057 65 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 65 K C 2.419 179.034 176.600 0.024 0.000 1.050 65 K CA 1.406 57.702 56.287 0.016 0.000 0.935 65 K CB -0.181 32.325 32.500 0.010 0.000 0.715 65 K HN 0.267 nan 8.250 nan 0.000 0.439 66 K N 0.248 120.635 120.400 -0.021 0.000 2.057 66 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 66 K C 1.877 178.469 176.600 -0.013 0.000 1.049 66 K CA 1.367 57.638 56.287 -0.028 0.000 0.931 66 K CB 0.029 32.477 32.500 -0.086 0.000 0.714 66 K HN -0.015 nan 8.250 nan 0.000 0.440 67 V N 1.614 121.480 119.914 -0.081 0.000 2.343 67 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 67 V C 2.241 178.422 176.094 0.146 0.000 1.051 67 V CA 1.592 63.905 62.300 0.021 0.000 1.036 67 V CB -0.338 31.485 31.823 -0.001 0.000 0.654 67 V HN 0.371 nan 8.190 nan 0.000 0.451 68 L N 0.153 121.468 121.223 0.154 0.000 2.191 68 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 68 L C 2.575 179.667 176.870 0.371 0.000 1.103 68 L CA 1.490 56.513 54.840 0.306 0.000 0.769 68 L CB -1.117 41.113 42.059 0.285 0.000 0.908 68 L HN 0.502 nan 8.230 nan 0.000 0.438 69 G N -0.195 108.745 108.800 0.234 0.000 2.446 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 69 G C 1.758 176.772 174.900 0.189 0.000 1.168 69 G CA 0.848 46.067 45.100 0.199 0.000 0.771 69 G HN 0.477 nan 8.290 nan 0.000 0.551 70 A N 0.132 123.069 122.820 0.195 0.000 1.930 70 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 70 A C 2.177 179.933 177.584 0.287 0.000 1.175 70 A CA 1.481 53.638 52.037 0.200 0.000 0.627 70 A CB -0.532 18.632 19.000 0.274 0.000 0.815 70 A HN 0.360 nan 8.150 nan 0.000 0.443 71 F N 1.280 121.334 119.950 0.173 0.000 2.095 71 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 71 F C 2.651 178.411 175.800 -0.066 0.000 1.104 71 F CA 1.924 59.978 58.000 0.090 0.000 1.232 71 F CB -0.319 38.704 39.000 0.038 0.000 0.987 71 F HN 0.205 nan 8.300 nan 0.000 0.475 72 S N 0.160 115.935 115.700 0.125 0.000 2.370 72 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 72 S C 1.599 176.148 174.600 -0.085 0.000 1.033 72 S CA 1.577 59.773 58.200 -0.006 0.000 1.011 72 S CB -0.525 62.877 63.200 0.338 0.000 0.852 72 S HN 0.443 nan 8.310 nan 0.000 0.457 73 D N 1.084 121.472 120.400 -0.021 0.000 2.104 73 D HA -0.056 4.584 4.640 -0.000 0.000 0.194 73 D C 2.184 178.441 176.300 -0.072 0.000 0.994 73 D CA 1.300 55.276 54.000 -0.040 0.000 0.830 73 D CB -0.945 39.800 40.800 -0.092 0.000 0.959 73 D HN 0.455 nan 8.370 nan 0.000 0.452 74 G N 0.849 109.553 108.800 -0.161 0.000 2.440 74 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 74 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 74 G C 1.723 176.495 174.900 -0.213 0.000 1.154 74 G CA 0.423 45.458 45.100 -0.109 0.000 0.767 74 G HN 0.287 nan 8.290 nan 0.000 0.552 75 L N 0.507 121.499 121.223 -0.386 0.000 2.265 75 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 75 L C 3.104 179.801 176.870 -0.289 0.000 1.117 75 L CA 0.779 55.371 54.840 -0.413 0.000 0.782 75 L CB -0.246 41.482 42.059 -0.552 0.000 0.914 75 L HN 0.323 nan 8.230 nan 0.000 0.441 76 A N -1.485 121.173 122.820 -0.270 0.000 2.218 76 A HA -0.034 4.286 4.320 -0.000 0.000 0.209 76 A C 0.570 177.752 177.584 -0.670 0.000 1.168 76 A CA 0.473 52.264 52.037 -0.410 0.000 0.804 76 A CB -0.471 18.280 19.000 -0.416 0.000 0.834 76 A HN 0.515 nan 8.150 nan 0.000 0.482 77 H N -1.364 117.609 119.070 -0.161 0.000 2.779 77 H HA 0.269 4.825 4.556 -0.000 0.000 0.230 77 H C 0.558 175.805 175.328 -0.135 0.000 1.365 77 H CA -0.560 55.403 56.048 -0.142 0.000 1.086 77 H CB 0.515 30.180 29.762 -0.160 0.000 2.038 77 H HN 0.144 nan 8.280 nan 0.000 0.558 78 L N 0.547 121.714 121.223 -0.094 0.000 2.265 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 78 L C 1.044 177.857 176.870 -0.095 0.000 1.117 78 L CA 1.555 56.325 54.840 -0.116 0.000 0.782 78 L CB -0.195 41.769 42.059 -0.158 0.000 0.914 78 L HN 0.473 nan 8.230 nan 0.000 0.441 79 D N -1.523 118.836 120.400 -0.068 0.000 2.339 79 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 79 D C 0.611 176.885 176.300 -0.045 0.000 1.050 79 D CA 0.317 54.280 54.000 -0.061 0.000 0.856 79 D CB 0.134 40.904 40.800 -0.050 0.000 0.922 79 D HN 0.185 nan 8.370 nan 0.000 0.518 80 N N 0.352 119.036 118.700 -0.026 0.000 2.646 80 N HA 0.118 4.858 4.740 -0.000 0.000 0.296 80 N C 0.861 176.353 175.510 -0.029 0.000 1.886 80 N CA -0.039 52.992 53.050 -0.033 0.000 0.855 80 N CB 0.040 38.510 38.487 -0.027 0.000 1.336 80 N HN -0.092 nan 8.380 nan 0.000 0.496 81 L N 0.048 121.264 121.223 -0.011 0.000 2.083 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 81 L C 2.015 178.953 176.870 0.113 0.000 1.083 81 L CA 1.060 55.954 54.840 0.091 0.000 0.752 81 L CB -0.095 42.003 42.059 0.065 0.000 0.899 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 K N 0.023 120.409 120.400 -0.022 0.000 2.057 82 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 82 K C 2.160 178.768 176.600 0.013 0.000 1.049 82 K CA 1.295 57.542 56.287 -0.066 0.000 0.931 82 K CB -0.429 31.859 32.500 -0.353 0.000 0.714 82 K HN 0.389 nan 8.250 nan 0.000 0.440 83 G N 0.581 109.364 108.800 -0.029 0.000 2.404 83 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 83 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 83 G C 1.492 176.340 174.900 -0.086 0.000 1.174 83 G CA 1.172 46.249 45.100 -0.038 0.000 0.780 83 G HN 0.196 nan 8.290 nan 0.000 0.537 84 T N 0.890 115.347 114.554 -0.161 0.000 2.720 84 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 84 T C 1.711 176.177 174.700 -0.390 0.000 1.037 84 T CA 1.032 62.916 62.100 -0.359 0.000 1.144 84 T CB -0.283 68.292 68.868 -0.488 0.000 0.864 84 T HN 0.227 nan 8.240 nan 0.000 0.444 85 F N 0.624 120.524 119.950 -0.083 0.000 2.693 85 F HA 0.491 5.018 4.527 0.000 0.000 0.303 85 F C 2.050 177.843 175.800 -0.011 0.000 1.097 85 F CA -0.562 57.402 58.000 -0.061 0.000 1.330 85 F CB -0.466 38.480 39.000 -0.091 0.000 1.067 85 F HN 0.082 nan 8.300 nan 0.000 0.565 86 A N -0.017 122.874 122.820 0.119 0.000 1.892 86 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 86 A C 2.346 179.986 177.584 0.093 0.000 1.188 86 A CA 2.620 54.727 52.037 0.118 0.000 0.631 86 A CB -1.187 17.859 19.000 0.077 0.000 0.822 86 A HN 0.302 nan 8.150 nan 0.000 0.447 87 T N -0.043 114.543 114.554 0.053 0.000 2.684 87 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 87 T C 1.774 176.531 174.700 0.096 0.000 1.036 87 T CA 1.511 63.640 62.100 0.048 0.000 1.148 87 T CB -0.308 68.568 68.868 0.014 0.000 0.863 87 T HN 0.189 nan 8.240 nan 0.000 0.436 88 L N 1.073 122.382 121.223 0.142 0.000 2.093 88 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 88 L C 2.699 179.741 176.870 0.287 0.000 1.085 88 L CA 1.349 56.336 54.840 0.244 0.000 0.755 88 L CB -1.356 40.876 42.059 0.289 0.000 0.904 88 L HN 0.220 nan 8.230 nan 0.000 0.435 89 S N -0.749 115.074 115.700 0.205 0.000 2.348 89 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 89 S C 1.876 176.550 174.600 0.124 0.000 1.033 89 S CA 1.439 59.769 58.200 0.217 0.000 1.010 89 S CB -0.071 63.270 63.200 0.236 0.000 0.891 89 S HN 0.523 nan 8.310 nan 0.000 0.442 90 E N 0.229 120.475 120.200 0.076 0.000 2.118 90 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 90 E C 2.086 178.672 176.600 -0.023 0.000 0.992 90 E CA 1.293 57.696 56.400 0.004 0.000 0.804 90 E CB -0.280 29.431 29.700 0.018 0.000 0.741 90 E HN 0.428 nan 8.360 nan 0.000 0.458 91 L N 0.457 121.702 121.223 0.036 0.000 2.017 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 91 L C 2.006 178.840 176.870 -0.061 0.000 1.073 91 L CA 1.991 56.824 54.840 -0.012 0.000 0.745 91 L CB -0.346 41.723 42.059 0.016 0.000 0.894 91 L HN 0.074 nan 8.230 nan 0.000 0.432 92 H N -2.077 116.994 119.070 0.002 0.000 2.423 92 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 92 H C 2.341 177.615 175.328 -0.091 0.000 1.075 92 H CA 1.689 57.780 56.048 0.073 0.000 1.342 92 H CB -0.528 29.455 29.762 0.368 0.000 1.395 92 H HN 0.560 nan 8.280 nan 0.000 0.530 93 C N 0.373 119.459 119.300 -0.358 0.000 2.541 93 C HA -0.098 4.362 4.460 -0.000 0.000 0.282 93 C C 2.260 177.042 174.990 -0.348 0.000 1.263 93 C CA 1.141 59.718 59.018 -0.734 0.000 1.709 93 C CB -0.469 26.513 27.740 -1.263 0.000 2.097 93 C HN 0.544 nan 8.230 nan 0.000 0.480 94 D N -0.043 120.204 120.400 -0.255 0.000 2.149 94 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 94 D C 2.129 178.245 176.300 -0.306 0.000 0.972 94 D CA 1.243 55.150 54.000 -0.155 0.000 0.835 94 D CB -0.369 40.415 40.800 -0.028 0.000 0.966 94 D HN 0.651 nan 8.370 nan 0.000 0.476 95 K N -0.050 120.149 120.400 -0.335 0.000 2.214 95 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 95 K C 1.914 178.209 176.600 -0.509 0.000 1.049 95 K CA 0.177 56.261 56.287 -0.338 0.000 0.978 95 K CB 0.269 32.666 32.500 -0.171 0.000 0.842 95 K HN -0.009 nan 8.250 nan 0.000 0.474 96 L N 0.071 121.039 121.223 -0.426 0.000 2.416 96 L HA 0.108 4.448 4.340 -0.000 0.000 0.216 96 L C -0.144 176.651 176.870 -0.126 0.000 1.098 96 L CA -0.036 54.645 54.840 -0.265 0.000 0.840 96 L CB -0.198 41.715 42.059 -0.243 0.000 0.981 96 L HN 0.335 nan 8.230 nan 0.000 0.462 97 H N -0.867 118.231 119.070 0.048 0.000 2.770 97 H HA -0.108 4.448 4.556 -0.000 0.000 0.309 97 H C -0.247 175.189 175.328 0.179 0.000 1.206 97 H CA 0.153 56.266 56.048 0.108 0.000 1.147 97 H CB -2.188 27.637 29.762 0.106 0.000 1.422 97 H HN 0.077 nan 8.280 nan 0.000 0.420 98 V N 1.595 121.590 119.914 0.135 0.000 2.385 98 V HA 0.026 4.146 4.120 -0.000 0.000 0.269 98 V C 1.032 177.089 176.094 -0.061 0.000 1.043 98 V CA -0.536 61.657 62.300 -0.178 0.000 0.906 98 V CB 1.680 33.302 31.823 -0.335 0.000 0.995 98 V HN 0.285 nan 8.190 nan 0.000 0.467 99 D N 8.062 128.419 120.400 -0.072 0.000 2.472 99 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 99 D C -1.496 174.463 176.300 -0.569 0.000 1.174 99 D CA -1.564 52.332 54.000 -0.173 0.000 0.883 99 D CB 1.726 42.508 40.800 -0.030 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.110 nan 4.420 nan 0.000 0.228 100 P C 0.951 177.811 177.300 -0.734 0.000 1.151 100 P CA 0.587 62.964 63.100 -1.205 0.000 0.770 100 P CB 0.290 31.509 31.700 -0.802 0.000 0.786 101 E N 0.779 120.729 120.200 -0.418 0.000 2.171 101 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 101 E C 1.430 177.891 176.600 -0.231 0.000 0.997 101 E CA 1.558 57.818 56.400 -0.233 0.000 0.810 101 E CB -1.085 28.540 29.700 -0.126 0.000 0.738 101 E HN 0.295 nan 8.360 nan 0.000 0.467 102 N N -1.041 117.458 118.700 -0.334 0.000 2.364 102 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 102 N C 0.979 176.415 175.510 -0.122 0.000 1.022 102 N CA 0.946 53.857 53.050 -0.230 0.000 0.883 102 N CB -0.145 38.200 38.487 -0.237 0.000 0.965 102 N HN 0.154 nan 8.380 nan 0.000 0.438 103 F N 1.007 120.893 119.950 -0.107 0.000 2.186 103 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 103 F C 2.400 178.149 175.800 -0.084 0.000 1.090 103 F CA 0.595 58.530 58.000 -0.109 0.000 1.307 103 F CB -0.731 38.178 39.000 -0.152 0.000 1.019 103 F HN 0.021 nan 8.300 nan 0.000 0.489 104 R N 0.880 121.422 120.500 0.070 0.000 2.066 104 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 104 R C 2.112 178.405 176.300 -0.011 0.000 1.131 104 R CA 1.257 57.373 56.100 0.027 0.000 0.955 104 R CB -0.505 29.792 30.300 -0.005 0.000 0.851 104 R HN 0.284 nan 8.270 nan 0.000 0.432 105 L N 0.705 121.873 121.223 -0.093 0.000 2.012 105 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 105 L C 2.547 179.380 176.870 -0.061 0.000 1.073 105 L CA 0.917 55.634 54.840 -0.205 0.000 0.748 105 L CB -0.577 41.177 42.059 -0.508 0.000 0.891 105 L HN 0.286 nan 8.230 nan 0.000 0.431 106 L N 0.313 121.534 121.223 -0.002 0.000 2.093 106 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 106 L C 2.357 179.246 176.870 0.031 0.000 1.085 106 L CA 2.001 56.866 54.840 0.042 0.000 0.755 106 L CB -1.039 41.069 42.059 0.081 0.000 0.904 106 L HN 0.136 nan 8.230 nan 0.000 0.435 107 G N -0.749 108.077 108.800 0.043 0.000 2.418 107 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 107 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 107 G C 1.438 176.379 174.900 0.068 0.000 1.158 107 G CA 0.846 45.978 45.100 0.052 0.000 0.771 107 G HN 0.442 nan 8.290 nan 0.000 0.545 108 N N 0.200 118.943 118.700 0.073 0.000 2.216 108 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 108 N C 2.327 177.891 175.510 0.090 0.000 1.017 108 N CA 0.804 53.911 53.050 0.094 0.000 0.861 108 N CB -0.351 38.194 38.487 0.096 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.428 109 V N 1.372 121.339 119.914 0.089 0.000 2.343 109 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 109 V C 2.343 178.447 176.094 0.017 0.000 1.051 109 V CA 0.990 63.335 62.300 0.074 0.000 1.036 109 V CB -0.535 31.347 31.823 0.098 0.000 0.654 109 V HN 0.204 nan 8.190 nan 0.000 0.451 110 L N 0.143 121.363 121.223 -0.004 0.000 2.042 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 110 L C 2.371 179.210 176.870 -0.051 0.000 1.076 110 L CA 1.906 56.714 54.840 -0.053 0.000 0.749 110 L CB -0.642 41.340 42.059 -0.128 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.023 118.902 119.914 0.017 0.000 2.332 111 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 111 V C 2.669 178.717 176.094 -0.077 0.000 1.055 111 V CA 1.945 64.271 62.300 0.044 0.000 1.038 111 V CB -0.874 31.076 31.823 0.212 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.728 118.564 119.300 -0.014 0.000 2.413 112 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 112 C C 2.740 177.688 174.990 -0.071 0.000 1.248 112 C CA 0.919 59.918 59.018 -0.031 0.000 1.742 112 C CB -0.878 26.858 27.740 -0.006 0.000 2.017 112 C HN 0.453 nan 8.230 nan 0.000 0.481 113 V N 0.782 120.654 119.914 -0.071 0.000 2.427 113 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 113 V C 2.302 178.331 176.094 -0.108 0.000 1.051 113 V CA 1.650 63.926 62.300 -0.041 0.000 1.048 113 V CB -0.559 31.236 31.823 -0.047 0.000 0.666 113 V HN 0.551 nan 8.190 nan 0.000 0.456 114 L N 0.169 121.237 121.223 -0.258 0.000 2.046 114 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 114 L C 2.766 179.307 176.870 -0.548 0.000 1.077 114 L CA 1.597 56.209 54.840 -0.380 0.000 0.747 114 L CB -0.852 40.796 42.059 -0.685 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.569 121.769 122.820 -0.804 0.000 1.908 115 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 115 A C 2.175 179.752 177.584 -0.012 0.000 1.181 115 A CA 2.088 53.919 52.037 -0.343 0.000 0.627 115 A CB -0.849 18.117 19.000 -0.057 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.445 116 H N -1.149 117.847 119.070 -0.123 0.000 2.353 116 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 116 H C 1.944 177.216 175.328 -0.094 0.000 1.090 116 H CA 2.254 58.255 56.048 -0.078 0.000 1.327 116 H CB -0.475 29.243 29.762 -0.074 0.000 1.383 116 H HN 0.741 nan 8.280 nan 0.000 0.508 117 H N -1.119 117.792 119.070 -0.265 0.000 2.333 117 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 117 H C 1.517 176.592 175.328 -0.421 0.000 1.075 117 H CA 1.941 57.711 56.048 -0.463 0.000 1.348 117 H CB -0.437 28.947 29.762 -0.631 0.000 1.393 117 H HN 0.299 nan 8.280 nan 0.000 0.509 118 F N 0.240 120.088 119.950 -0.170 0.000 2.664 118 F HA 0.190 4.717 4.527 -0.000 0.000 0.296 118 F C 2.056 177.820 175.800 -0.061 0.000 1.125 118 F CA 0.767 58.692 58.000 -0.124 0.000 1.444 118 F CB -0.239 38.801 39.000 0.068 0.000 1.114 118 F HN 0.515 nan 8.300 nan 0.000 0.576 119 G N 0.719 109.584 108.800 0.108 0.000 2.611 119 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.301 119 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.301 119 G C 1.207 176.207 174.900 0.168 0.000 1.233 119 G CA 0.625 45.783 45.100 0.098 0.000 0.993 119 G HN 0.290 nan 8.290 nan 0.000 0.553 120 K N 0.735 121.203 120.400 0.113 0.000 2.281 120 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 120 K C 2.380 179.053 176.600 0.123 0.000 1.046 120 K CA 1.944 58.294 56.287 0.106 0.000 0.938 120 K CB -0.179 32.360 32.500 0.065 0.000 0.737 120 K HN 0.578 nan 8.250 nan 0.000 0.458 121 E N -0.414 119.881 120.200 0.158 0.000 2.268 121 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 121 E C -0.144 176.554 176.600 0.164 0.000 0.995 121 E CA 0.334 56.824 56.400 0.149 0.000 0.836 121 E CB 0.042 29.859 29.700 0.196 0.000 0.763 121 E HN 0.185 nan 8.360 nan 0.000 0.491 122 F N 2.875 122.867 119.950 0.070 0.000 2.661 122 F HA 0.085 4.612 4.527 -0.000 0.000 0.356 122 F C 0.159 175.988 175.800 0.048 0.000 1.244 122 F CA -0.240 57.786 58.000 0.043 0.000 1.290 122 F CB -0.506 38.552 39.000 0.097 0.000 1.677 122 F HN -0.167 nan 8.300 nan 0.000 0.649 123 T N 1.623 116.110 114.554 -0.112 0.000 2.802 123 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 123 T C -1.548 173.036 174.700 -0.195 0.000 1.053 123 T CA -1.361 60.682 62.100 -0.096 0.000 1.058 123 T CB 1.000 69.830 68.868 -0.063 0.000 0.988 123 T HN 0.166 nan 8.240 nan 0.000 0.539 124 P HA -0.028 nan 4.420 nan 0.000 0.216 124 P C -1.472 175.759 177.300 -0.115 0.000 1.153 124 P CA 1.250 64.293 63.100 -0.094 0.000 0.858 124 P CB -1.133 30.546 31.700 -0.034 0.000 0.789 125 P HA -0.088 nan 4.420 nan 0.000 0.218 125 P C 1.577 178.815 177.300 -0.103 0.000 1.149 125 P CA 0.974 64.029 63.100 -0.076 0.000 0.817 125 P CB -0.381 31.289 31.700 -0.051 0.000 0.785 126 V N -0.006 119.803 119.914 -0.174 0.000 2.358 126 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 126 V C 2.717 178.651 176.094 -0.267 0.000 1.047 126 V CA 1.846 64.035 62.300 -0.185 0.000 1.035 126 V CB -1.217 30.468 31.823 -0.230 0.000 0.658 126 V HN 0.184 nan 8.190 nan 0.000 0.452 127 Q N 0.208 119.626 119.800 -0.636 0.000 2.077 127 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 127 Q C 2.234 178.220 176.000 -0.023 0.000 0.989 127 Q CA 2.328 57.848 55.803 -0.471 0.000 0.853 127 Q CB -0.309 28.205 28.738 -0.373 0.000 0.907 127 Q HN 0.616 nan 8.270 nan 0.000 0.418 128 A N 0.748 123.543 122.820 -0.042 0.000 1.902 128 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 128 A C 2.296 179.904 177.584 0.041 0.000 1.181 128 A CA 1.778 53.824 52.037 0.016 0.000 0.623 128 A CB -0.984 18.012 19.000 -0.006 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.443 129 A N -1.452 121.378 122.820 0.018 0.000 1.877 129 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 129 A C 2.090 179.649 177.584 -0.042 0.000 1.186 129 A CA 1.589 53.612 52.037 -0.024 0.000 0.620 129 A CB -0.841 18.119 19.000 -0.067 0.000 0.822 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.252 120.600 120.300 0.080 0.000 2.274 130 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 130 Y C 2.858 178.860 175.900 0.170 0.000 1.145 130 Y CA 1.714 59.921 58.100 0.179 0.000 1.203 130 Y CB -0.044 38.612 38.460 0.327 0.000 0.984 130 Y HN 0.335 nan 8.280 nan 0.000 0.533 131 Q N 0.437 120.390 119.800 0.256 0.000 2.124 131 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 131 Q C 2.029 178.108 176.000 0.133 0.000 0.977 131 Q CA 1.309 57.224 55.803 0.187 0.000 0.850 131 Q CB -0.289 28.535 28.738 0.144 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.087 120.548 120.400 0.102 0.000 2.057 132 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 132 K C 2.230 178.837 176.600 0.013 0.000 1.049 132 K CA 1.266 57.608 56.287 0.093 0.000 0.931 132 K CB -0.090 32.471 32.500 0.101 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.440 133 V N 1.382 121.285 119.914 -0.018 0.000 2.261 133 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 133 V C 2.402 178.513 176.094 0.028 0.000 1.047 133 V CA 1.969 64.225 62.300 -0.074 0.000 1.015 133 V CB -0.526 31.195 31.823 -0.170 0.000 0.642 133 V HN 0.253 nan 8.190 nan 0.000 0.446 134 V N -0.759 119.263 119.914 0.180 0.000 2.515 134 V HA -0.097 4.023 4.120 -0.000 0.000 0.250 134 V C 2.448 178.596 176.094 0.090 0.000 1.058 134 V CA 1.804 64.235 62.300 0.218 0.000 1.064 134 V CB -1.315 30.651 31.823 0.239 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.441 124.304 122.820 0.071 0.000 1.898 135 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 135 A C 2.395 179.972 177.584 -0.011 0.000 1.181 135 A CA 1.902 53.964 52.037 0.042 0.000 0.620 135 A CB -1.475 17.566 19.000 0.068 0.000 0.819 135 A HN 0.692 nan 8.150 nan 0.000 0.442 136 G N -0.588 108.181 108.800 -0.052 0.000 2.418 136 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 136 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 136 G C 1.499 176.304 174.900 -0.158 0.000 1.158 136 G CA 1.201 46.232 45.100 -0.115 0.000 0.771 136 G HN 0.306 nan 8.290 nan 0.000 0.545 137 V N 1.546 121.343 119.914 -0.195 0.000 2.343 137 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 137 V C 3.323 179.168 176.094 -0.416 0.000 1.051 137 V CA 2.038 64.093 62.300 -0.409 0.000 1.036 137 V CB -0.845 30.776 31.823 -0.338 0.000 0.654 137 V HN 0.472 nan 8.190 nan 0.000 0.451 138 A N 0.297 123.004 122.820 -0.188 0.000 1.902 138 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 138 A C 2.231 179.792 177.584 -0.038 0.000 1.181 138 A CA 2.058 54.045 52.037 -0.083 0.000 0.623 138 A CB -0.834 18.201 19.000 0.059 0.000 0.818 138 A HN 0.622 nan 8.150 nan 0.000 0.443 139 N N 0.463 119.138 118.700 -0.042 0.000 2.120 139 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 139 N C 1.929 177.439 175.510 0.001 0.000 1.024 139 N CA 1.589 54.637 53.050 -0.003 0.000 0.852 139 N CB -0.242 38.239 38.487 -0.010 0.000 1.003 139 N HN 0.359 nan 8.380 nan 0.000 0.424 140 A N 1.518 124.286 122.820 -0.087 0.000 1.902 140 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 140 A C 2.420 179.991 177.584 -0.021 0.000 1.181 140 A CA 0.803 52.810 52.037 -0.051 0.000 0.623 140 A CB -0.704 18.256 19.000 -0.067 0.000 0.818 140 A HN 0.345 nan 8.150 nan 0.000 0.443 141 L N -0.920 120.149 121.223 -0.256 0.000 2.201 141 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 141 L C 2.801 179.750 176.870 0.132 0.000 1.105 141 L CA 0.809 55.465 54.840 -0.306 0.000 0.775 141 L CB -0.273 41.127 42.059 -1.100 0.000 0.913 141 L HN 0.437 nan 8.230 nan 0.000 0.440 142 A N -1.407 121.530 122.820 0.194 0.000 2.169 142 A HA -0.185 4.135 4.320 -0.000 0.000 0.212 142 A C 1.964 179.734 177.584 0.310 0.000 1.153 142 A CA 0.770 52.917 52.037 0.185 0.000 0.756 142 A CB -0.613 18.407 19.000 0.032 0.000 0.813 142 A HN 0.463 nan 8.150 nan 0.000 0.471 143 H N 0.304 119.490 119.070 0.193 0.000 2.423 143 H HA 0.051 4.607 4.556 -0.000 0.000 0.297 143 H C 1.170 176.618 175.328 0.200 0.000 1.075 143 H CA 1.623 57.763 56.048 0.153 0.000 1.342 143 H CB 0.226 30.047 29.762 0.097 0.000 1.395 143 H HN 0.147 nan 8.280 nan 0.000 0.530 144 K N 0.450 120.955 120.400 0.176 0.000 2.417 144 K HA 0.014 4.334 4.320 -0.000 0.000 0.196 144 K C -0.578 176.135 176.600 0.189 0.000 1.023 144 K CA -0.164 56.175 56.287 0.087 0.000 1.122 144 K CB -0.285 32.276 32.500 0.100 0.000 0.850 144 K HN 0.299 nan 8.250 nan 0.000 0.521 145 Y N 1.674 122.030 120.300 0.093 0.000 2.480 145 Y HA 0.007 4.558 4.550 0.000 0.000 0.338 145 Y C 1.200 177.164 175.900 0.107 0.000 1.220 145 Y CA 0.302 58.455 58.100 0.089 0.000 1.430 145 Y CB 0.406 38.895 38.460 0.048 0.000 1.311 145 Y HN 0.316 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.768 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496