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 3d1a_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSSA DATA SEQUENCE DAVMNNAKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARHHGSE FTPLLQAEFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.266 176.300 -0.057 0.000 1.140 2 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 2 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 3 L N 2.072 123.255 121.223 -0.066 0.000 2.313 3 L HA 0.472 4.813 4.340 0.002 0.000 0.283 3 L C 0.565 177.401 176.870 -0.056 0.000 1.013 3 L CA -0.669 54.128 54.840 -0.072 0.000 0.816 3 L CB 1.689 43.687 42.059 -0.101 0.000 1.236 3 L HN 0.707 nan 8.230 nan 0.000 0.419 4 T N -0.362 114.163 114.554 -0.048 0.000 2.663 4 T HA 0.101 4.453 4.350 0.002 0.000 0.325 4 T C 1.422 176.100 174.700 -0.036 0.000 1.059 4 T CA 0.172 62.249 62.100 -0.037 0.000 1.039 4 T CB 0.971 69.820 68.868 -0.031 0.000 0.996 4 T HN 0.672 nan 8.240 nan 0.000 0.539 5 A N 0.587 123.391 122.820 -0.027 0.000 1.892 5 A HA -0.156 4.165 4.320 0.002 0.000 0.218 5 A C 2.360 179.932 177.584 -0.021 0.000 1.188 5 A CA 2.167 54.191 52.037 -0.022 0.000 0.631 5 A CB -1.251 17.740 19.000 -0.015 0.000 0.822 5 A HN 0.995 nan 8.150 nan 0.000 0.447 6 E N -0.663 119.525 120.200 -0.020 0.000 2.077 6 E HA -0.213 4.138 4.350 0.002 0.000 0.193 6 E C 2.090 178.675 176.600 -0.025 0.000 0.989 6 E CA 1.460 57.850 56.400 -0.016 0.000 0.800 6 E CB -0.153 29.538 29.700 -0.015 0.000 0.746 6 E HN 0.768 nan 8.360 nan 0.000 0.452 7 E N 0.679 120.854 120.200 -0.042 0.000 2.031 7 E HA -0.170 4.181 4.350 0.002 0.000 0.193 7 E C 2.042 178.593 176.600 -0.082 0.000 0.994 7 E CA 0.877 57.237 56.400 -0.067 0.000 0.800 7 E CB 0.047 29.700 29.700 -0.080 0.000 0.752 7 E HN 0.065 nan 8.360 nan 0.000 0.447 8 K N 0.201 120.556 120.400 -0.074 0.000 2.074 8 K HA -0.207 4.114 4.320 0.002 0.000 0.209 8 K C 2.148 178.721 176.600 -0.044 0.000 1.048 8 K CA 1.316 57.557 56.287 -0.077 0.000 0.926 8 K CB -0.185 32.279 32.500 -0.059 0.000 0.713 8 K HN 0.089 nan 8.250 nan 0.000 0.444 9 A N 0.907 123.717 122.820 -0.017 0.000 1.929 9 A HA -0.024 4.297 4.320 0.002 0.000 0.216 9 A C 2.274 179.887 177.584 0.049 0.000 1.176 9 A CA 1.580 53.627 52.037 0.017 0.000 0.628 9 A CB -0.415 18.595 19.000 0.017 0.000 0.816 9 A HN 0.357 nan 8.150 nan 0.000 0.444 10 A N -0.338 122.502 122.820 0.033 0.000 1.845 10 A HA -0.010 4.311 4.320 0.002 0.000 0.215 10 A C 2.209 179.876 177.584 0.139 0.000 1.195 10 A CA 1.779 53.858 52.037 0.070 0.000 0.616 10 A CB -1.128 17.884 19.000 0.021 0.000 0.832 10 A HN 0.376 nan 8.150 nan 0.000 0.443 11 V N -0.032 119.897 119.914 0.024 0.000 2.282 11 V HA -0.284 3.837 4.120 0.002 0.000 0.249 11 V C 2.778 179.031 176.094 0.265 0.000 1.057 11 V CA 2.648 64.937 62.300 -0.019 0.000 1.032 11 V CB -1.316 30.245 31.823 -0.436 0.000 0.645 11 V HN 0.636 nan 8.190 nan 0.000 0.447 12 T N 0.015 114.657 114.554 0.146 0.000 2.821 12 T HA -0.094 4.257 4.350 0.002 0.000 0.267 12 T C 1.871 176.727 174.700 0.258 0.000 1.046 12 T CA 1.431 63.645 62.100 0.190 0.000 1.139 12 T CB -0.619 68.297 68.868 0.080 0.000 0.871 12 T HN 0.639 nan 8.240 nan 0.000 0.454 13 G N 0.463 109.399 108.800 0.228 0.000 2.418 13 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 13 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 13 G C 1.341 176.408 174.900 0.279 0.000 1.158 13 G CA 0.359 45.586 45.100 0.212 0.000 0.771 13 G HN 0.485 nan 8.290 nan 0.000 0.545 14 F N -0.288 119.809 119.950 0.245 0.000 2.259 14 F HA 0.109 4.637 4.527 0.002 0.000 0.298 14 F C 2.244 178.212 175.800 0.281 0.000 1.088 14 F CA 0.803 58.962 58.000 0.264 0.000 1.358 14 F CB -0.113 39.119 39.000 0.386 0.000 1.040 14 F HN 0.249 nan 8.300 nan 0.000 0.505 15 W N 1.163 122.608 121.300 0.241 0.000 2.425 15 W HA -0.093 4.568 4.660 0.002 0.000 0.277 15 W C 2.160 178.674 176.519 -0.008 0.000 1.231 15 W CA 1.251 58.674 57.345 0.130 0.000 1.248 15 W CB -0.672 28.938 29.460 0.251 0.000 1.117 15 W HN 0.171 nan 8.180 nan 0.000 0.568 16 G N 0.868 109.718 108.800 0.083 0.000 2.462 16 G HA2 -0.297 3.664 3.960 0.002 0.000 0.220 16 G HA3 -0.297 3.664 3.960 0.002 0.000 0.220 16 G C 1.525 176.340 174.900 -0.141 0.000 1.121 16 G CA 0.768 45.857 45.100 -0.018 0.000 0.758 16 G HN 0.249 nan 8.290 nan 0.000 0.559 17 K N -0.105 120.158 120.400 -0.229 0.000 2.288 17 K HA 0.069 4.390 4.320 0.002 0.000 0.201 17 K C 0.493 176.929 176.600 -0.273 0.000 1.048 17 K CA 0.002 56.145 56.287 -0.239 0.000 0.956 17 K CB 0.135 32.450 32.500 -0.309 0.000 0.746 17 K HN 0.177 nan 8.250 nan 0.000 0.461 18 V N 3.292 122.904 119.914 -0.504 0.000 2.439 18 V HA 0.003 4.124 4.120 0.002 0.000 0.271 18 V C 0.415 176.255 176.094 -0.422 0.000 1.040 18 V CA -0.028 61.922 62.300 -0.583 0.000 1.002 18 V CB 0.586 31.687 31.823 -1.204 0.000 1.000 18 V HN 0.139 nan 8.190 nan 0.000 0.477 19 K N 4.181 124.427 120.400 -0.257 0.000 2.079 19 K HA 0.046 4.367 4.320 0.002 0.000 0.255 19 K C 1.252 177.716 176.600 -0.227 0.000 1.114 19 K CA -0.122 56.053 56.287 -0.186 0.000 1.056 19 K CB 0.392 32.838 32.500 -0.089 0.000 1.176 19 K HN 0.763 nan 8.250 nan 0.000 0.353 20 V N -0.713 119.059 119.914 -0.237 0.000 2.515 20 V HA -0.222 3.899 4.120 0.002 0.000 0.250 20 V C 1.374 177.407 176.094 -0.101 0.000 1.058 20 V CA 1.455 63.636 62.300 -0.199 0.000 1.064 20 V CB -0.144 31.619 31.823 -0.099 0.000 0.675 20 V HN 0.461 nan 8.190 nan 0.000 0.461 21 D N 1.260 121.617 120.400 -0.072 0.000 2.097 21 D HA -0.170 4.471 4.640 0.002 0.000 0.195 21 D C 2.326 178.594 176.300 -0.054 0.000 0.989 21 D CA 2.140 56.115 54.000 -0.041 0.000 0.827 21 D CB -0.177 40.608 40.800 -0.025 0.000 0.966 21 D HN 0.906 nan 8.370 nan 0.000 0.456 22 E N 0.462 120.624 120.200 -0.062 0.000 2.170 22 E HA -0.046 4.305 4.350 0.002 0.000 0.191 22 E C 2.135 178.683 176.600 -0.088 0.000 0.981 22 E CA 0.447 56.822 56.400 -0.042 0.000 0.830 22 E CB -0.283 29.424 29.700 0.011 0.000 0.775 22 E HN -0.006 nan 8.360 nan 0.000 0.470 23 V N 2.033 121.828 119.914 -0.198 0.000 2.332 23 V HA -0.232 3.890 4.120 0.002 0.000 0.248 23 V C 2.532 178.511 176.094 -0.192 0.000 1.055 23 V CA 2.109 64.218 62.300 -0.319 0.000 1.038 23 V CB -1.048 30.518 31.823 -0.427 0.000 0.651 23 V HN 0.551 nan 8.190 nan 0.000 0.450 24 G N -0.405 108.316 108.800 -0.132 0.000 2.446 24 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 24 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 24 G C 1.758 176.595 174.900 -0.104 0.000 1.168 24 G CA 1.084 46.124 45.100 -0.098 0.000 0.771 24 G HN 0.624 nan 8.290 nan 0.000 0.551 25 A N 0.297 123.066 122.820 -0.085 0.000 1.930 25 A HA 0.044 4.365 4.320 0.002 0.000 0.217 25 A C 2.159 179.692 177.584 -0.085 0.000 1.175 25 A CA 1.946 53.937 52.037 -0.076 0.000 0.627 25 A CB -0.357 18.615 19.000 -0.047 0.000 0.815 25 A HN 0.481 nan 8.150 nan 0.000 0.443 26 E N -0.180 119.973 120.200 -0.079 0.000 2.072 26 E HA -0.043 4.308 4.350 0.002 0.000 0.190 26 E C 2.194 178.741 176.600 -0.089 0.000 0.982 26 E CA 0.791 57.151 56.400 -0.067 0.000 0.803 26 E CB -0.214 29.471 29.700 -0.025 0.000 0.755 26 E HN 0.511 nan 8.360 nan 0.000 0.453 27 A N 1.280 124.032 122.820 -0.113 0.000 1.865 27 A HA -0.207 4.114 4.320 0.002 0.000 0.217 27 A C 2.154 179.670 177.584 -0.113 0.000 1.191 27 A CA 1.470 53.441 52.037 -0.110 0.000 0.623 27 A CB -0.796 18.125 19.000 -0.131 0.000 0.826 27 A HN 0.370 nan 8.150 nan 0.000 0.444 28 L N -0.071 121.068 121.223 -0.140 0.000 2.056 28 L HA 0.006 4.347 4.340 0.002 0.000 0.207 28 L C 2.466 179.206 176.870 -0.217 0.000 1.078 28 L CA 2.136 56.861 54.840 -0.192 0.000 0.749 28 L CB -0.974 40.947 42.059 -0.229 0.000 0.901 28 L HN 0.342 nan 8.230 nan 0.000 0.433 29 G N -0.776 107.920 108.800 -0.174 0.000 2.459 29 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 29 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 29 G C 1.773 176.593 174.900 -0.134 0.000 1.183 29 G CA 0.916 45.924 45.100 -0.153 0.000 0.776 29 G HN 0.370 nan 8.290 nan 0.000 0.552 30 R N -0.620 119.815 120.500 -0.108 0.000 2.096 30 R HA 0.035 4.376 4.340 0.002 0.000 0.235 30 R C 2.507 178.750 176.300 -0.095 0.000 1.127 30 R CA 0.884 56.927 56.100 -0.096 0.000 0.968 30 R CB -0.508 29.751 30.300 -0.069 0.000 0.861 30 R HN 0.354 nan 8.270 nan 0.000 0.440 31 L N 1.239 122.416 121.223 -0.075 0.000 1.978 31 L HA -0.235 4.106 4.340 0.002 0.000 0.218 31 L C 1.973 178.781 176.870 -0.103 0.000 1.075 31 L CA 1.837 56.656 54.840 -0.035 0.000 0.767 31 L CB -0.420 41.591 42.059 -0.080 0.000 0.890 31 L HN 0.156 nan 8.230 nan 0.000 0.434 32 L N -1.949 119.175 121.223 -0.165 0.000 2.083 32 L HA -0.190 4.151 4.340 0.002 0.000 0.209 32 L C 2.351 179.129 176.870 -0.152 0.000 1.083 32 L CA 0.929 55.669 54.840 -0.165 0.000 0.752 32 L CB -0.749 41.192 42.059 -0.196 0.000 0.899 32 L HN 0.177 nan 8.230 nan 0.000 0.433 33 V N -0.671 119.152 119.914 -0.153 0.000 2.283 33 V HA -0.186 3.935 4.120 0.002 0.000 0.243 33 V C 2.387 178.349 176.094 -0.220 0.000 1.039 33 V CA 1.378 63.588 62.300 -0.150 0.000 1.016 33 V CB -0.132 31.617 31.823 -0.124 0.000 0.650 33 V HN 0.176 nan 8.190 nan 0.000 0.449 34 V N -1.519 118.206 119.914 -0.316 0.000 2.453 34 V HA -0.127 3.994 4.120 0.002 0.000 0.247 34 V C 0.827 176.436 176.094 -0.808 0.000 1.048 34 V CA 1.301 63.263 62.300 -0.563 0.000 1.049 34 V CB -0.638 30.736 31.823 -0.748 0.000 0.672 34 V HN 0.613 nan 8.190 nan 0.000 0.457 35 Y N -0.626 119.422 120.300 -0.420 0.000 2.915 35 Y HA 0.398 4.949 4.550 0.002 0.000 0.350 35 Y C -1.778 173.543 175.900 -0.964 0.000 1.061 35 Y CA -2.843 54.679 58.100 -0.962 0.000 1.179 35 Y CB 0.314 38.019 38.460 -1.258 0.000 1.180 35 Y HN 0.159 nan 8.280 nan 0.000 0.605 36 P HA -0.232 nan 4.420 nan 0.000 0.217 36 P C 1.409 178.719 177.300 0.017 0.000 1.151 36 P CA 2.031 65.081 63.100 -0.084 0.000 0.849 36 P CB -0.040 31.698 31.700 0.063 0.000 0.787 37 W N 0.325 121.714 121.300 0.149 0.000 2.325 37 W HA -0.224 4.437 4.660 0.001 0.000 0.299 37 W C 1.825 178.485 176.519 0.235 0.000 1.215 37 W CA 1.939 59.377 57.345 0.154 0.000 1.244 37 W CB -2.758 26.785 29.460 0.138 0.000 1.140 37 W HN -0.029 nan 8.180 nan 0.000 0.523 38 T N -1.042 113.513 114.554 0.002 0.000 2.946 38 T HA -0.291 4.060 4.350 0.002 0.000 0.271 38 T C 1.525 176.523 174.700 0.496 0.000 1.104 38 T CA 1.836 64.127 62.100 0.318 0.000 1.114 38 T CB -0.748 68.157 68.868 0.062 0.000 0.867 38 T HN 0.553 nan 8.240 nan 0.000 0.513 39 Q N 0.396 120.367 119.800 0.285 0.000 2.297 39 Q HA -0.051 4.290 4.340 0.002 0.000 0.208 39 Q C 2.468 178.656 176.000 0.313 0.000 0.981 39 Q CA 1.023 57.005 55.803 0.300 0.000 0.876 39 Q CB -0.298 28.534 28.738 0.156 0.000 0.921 39 Q HN 0.574 nan 8.270 nan 0.000 0.446 40 R N 0.146 120.777 120.500 0.217 0.000 2.159 40 R HA -0.139 4.202 4.340 0.002 0.000 0.237 40 R C 1.167 177.386 176.300 -0.135 0.000 1.131 40 R CA 1.100 57.197 56.100 -0.004 0.000 0.982 40 R CB 0.011 30.218 30.300 -0.155 0.000 0.868 40 R HN 0.234 nan 8.270 nan 0.000 0.453 41 F N -1.540 118.459 119.950 0.082 0.000 2.664 41 F HA 0.077 4.606 4.527 0.002 0.000 0.296 41 F C 0.624 176.319 175.800 -0.176 0.000 1.125 41 F CA 0.369 58.279 58.000 -0.150 0.000 1.444 41 F CB 0.381 39.136 39.000 -0.409 0.000 1.114 41 F HN -0.076 nan 8.300 nan 0.000 0.576 42 F N -0.687 119.514 119.950 0.419 0.000 2.805 42 F HA 0.233 4.761 4.527 0.001 0.000 0.317 42 F C 1.539 177.586 175.800 0.412 0.000 1.146 42 F CA -0.557 57.691 58.000 0.414 0.000 1.265 42 F CB -0.246 38.685 39.000 -0.115 0.000 0.992 42 F HN -0.211 nan 8.300 nan 0.000 0.511 43 E N 0.620 121.109 120.200 0.482 0.000 2.033 43 E HA -0.229 4.122 4.350 0.002 0.000 0.199 43 E C 2.105 178.889 176.600 0.306 0.000 1.011 43 E CA 1.764 58.361 56.400 0.330 0.000 0.815 43 E CB -0.666 29.171 29.700 0.228 0.000 0.755 43 E HN 0.568 nan 8.360 nan 0.000 0.451 44 H N -0.926 118.221 119.070 0.128 0.000 2.566 44 H HA -0.077 4.480 4.556 0.002 0.000 0.285 44 H C 1.460 176.728 175.328 -0.100 0.000 1.041 44 H CA 0.514 56.546 56.048 -0.027 0.000 1.207 44 H CB -1.029 28.644 29.762 -0.149 0.000 1.353 44 H HN 0.147 nan 8.280 nan 0.000 0.604 45 F N 1.083 120.917 119.950 -0.194 0.000 2.743 45 F HA 0.302 4.830 4.527 0.001 0.000 0.297 45 F C 1.850 177.632 175.800 -0.030 0.000 1.131 45 F CA 0.828 58.747 58.000 -0.134 0.000 1.426 45 F CB 0.563 39.498 39.000 -0.107 0.000 1.116 45 F HN 0.587 nan 8.300 nan 0.000 0.583 46 G N 0.080 108.968 108.800 0.147 0.000 2.384 46 G HA2 -0.219 3.742 3.960 0.002 0.000 0.204 46 G HA3 -0.219 3.742 3.960 0.002 0.000 0.204 46 G C -1.290 173.668 174.900 0.097 0.000 1.237 46 G CA -0.779 44.381 45.100 0.100 0.000 1.060 46 G HN 0.067 nan 8.290 nan 0.000 0.514 47 D N 0.511 120.951 120.400 0.067 0.000 2.349 47 D HA 0.421 5.062 4.640 0.002 0.000 0.266 47 D C 1.199 177.526 176.300 0.045 0.000 1.293 47 D CA 0.297 54.328 54.000 0.051 0.000 0.926 47 D CB 0.036 40.858 40.800 0.035 0.000 1.090 47 D HN 0.433 nan 8.370 nan 0.000 0.502 48 L N 3.272 124.524 121.223 0.047 0.000 3.209 48 L HA 0.147 4.488 4.340 0.002 0.000 0.279 48 L C 1.150 178.031 176.870 0.018 0.000 1.301 48 L CA -0.212 54.644 54.840 0.028 0.000 1.004 48 L CB 0.259 42.343 42.059 0.041 0.000 1.402 48 L HN 0.383 nan 8.230 nan 0.000 0.577 49 S N -2.121 113.589 115.700 0.017 0.000 2.575 49 S HA 0.173 4.644 4.470 0.002 0.000 0.215 49 S C 0.664 175.267 174.600 0.004 0.000 0.966 49 S CA -0.016 58.193 58.200 0.016 0.000 0.911 49 S CB 0.107 63.319 63.200 0.020 0.000 0.780 49 S HN 0.423 nan 8.310 nan 0.000 0.514 50 S N -0.906 114.791 115.700 -0.006 0.000 2.615 50 S HA 0.785 5.256 4.470 0.002 0.000 0.269 50 S C 0.807 175.391 174.600 -0.027 0.000 1.161 50 S CA -0.427 57.764 58.200 -0.015 0.000 0.817 50 S CB 0.840 64.033 63.200 -0.011 0.000 1.131 50 S HN 0.348 nan 8.310 nan 0.000 0.467 51 A N 1.220 124.020 122.820 -0.034 0.000 1.884 51 A HA -0.140 4.182 4.320 0.002 0.000 0.219 51 A C 1.694 179.256 177.584 -0.037 0.000 1.197 51 A CA 2.376 54.387 52.037 -0.043 0.000 0.637 51 A CB -1.439 17.535 19.000 -0.043 0.000 0.827 51 A HN 0.876 nan 8.150 nan 0.000 0.450 52 D N -0.416 119.967 120.400 -0.028 0.000 2.178 52 D HA -0.035 4.607 4.640 0.002 0.000 0.201 52 D C 2.219 178.508 176.300 -0.020 0.000 0.980 52 D CA 1.381 55.367 54.000 -0.023 0.000 0.842 52 D CB -0.319 40.471 40.800 -0.017 0.000 0.948 52 D HN 0.443 nan 8.370 nan 0.000 0.472 53 A N 0.416 123.226 122.820 -0.017 0.000 1.841 53 A HA -0.117 4.204 4.320 0.002 0.000 0.214 53 A C 2.557 180.130 177.584 -0.018 0.000 1.195 53 A CA 1.251 53.282 52.037 -0.010 0.000 0.611 53 A CB -0.825 18.173 19.000 -0.003 0.000 0.835 53 A HN 0.124 nan 8.150 nan 0.000 0.443 54 V N 0.196 120.090 119.914 -0.032 0.000 2.287 54 V HA -0.290 3.832 4.120 0.002 0.000 0.248 54 V C 2.534 178.594 176.094 -0.057 0.000 1.053 54 V CA 2.055 64.322 62.300 -0.055 0.000 1.027 54 V CB -0.716 31.060 31.823 -0.079 0.000 0.646 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 M N 0.009 119.579 119.600 -0.050 0.000 2.562 55 M HA 0.046 4.527 4.480 0.002 0.000 0.257 55 M C 0.864 177.144 176.300 -0.032 0.000 1.099 55 M CA 0.972 56.244 55.300 -0.046 0.000 1.099 55 M CB -0.965 31.608 32.600 -0.044 0.000 1.427 55 M HN 0.383 nan 8.290 nan 0.000 0.489 56 N N 0.682 119.368 118.700 -0.023 0.000 2.282 56 N HA 0.064 4.805 4.740 0.002 0.000 0.240 56 N C -0.243 175.265 175.510 -0.003 0.000 1.182 56 N CA -0.008 53.035 53.050 -0.013 0.000 0.874 56 N CB 0.308 38.789 38.487 -0.010 0.000 1.126 56 N HN 0.251 nan 8.380 nan 0.000 0.516 57 N N 1.223 119.920 118.700 -0.005 0.000 2.420 57 N HA 0.181 4.922 4.740 0.002 0.000 0.249 57 N C 0.901 176.428 175.510 0.028 0.000 1.033 57 N CA -0.018 53.041 53.050 0.015 0.000 0.944 57 N CB 1.507 40.000 38.487 0.011 0.000 1.113 57 N HN 0.060 nan 8.380 nan 0.000 0.502 58 A N 4.837 127.683 122.820 0.043 0.000 1.940 58 A HA -0.163 4.158 4.320 0.002 0.000 0.219 58 A C 2.088 179.721 177.584 0.082 0.000 1.176 58 A CA 1.386 53.453 52.037 0.050 0.000 0.631 58 A CB -0.229 18.799 19.000 0.047 0.000 0.814 58 A HN 0.781 nan 8.150 nan 0.000 0.446 59 K N -0.588 119.890 120.400 0.129 0.000 2.116 59 K HA 0.005 4.326 4.320 0.002 0.000 0.203 59 K C 1.803 178.536 176.600 0.221 0.000 1.052 59 K CA 1.027 57.452 56.287 0.230 0.000 0.952 59 K CB -0.157 32.547 32.500 0.341 0.000 0.729 59 K HN 0.237 nan 8.250 nan 0.000 0.446 60 V N 2.127 122.090 119.914 0.081 0.000 2.332 60 V HA -0.311 3.811 4.120 0.002 0.000 0.248 60 V C 2.041 178.120 176.094 -0.025 0.000 1.055 60 V CA 1.851 64.103 62.300 -0.080 0.000 1.038 60 V CB -0.385 31.350 31.823 -0.147 0.000 0.651 60 V HN 0.353 nan 8.190 nan 0.000 0.450 61 K N 0.307 120.711 120.400 0.007 0.000 2.002 61 K HA -0.149 4.172 4.320 0.002 0.000 0.209 61 K C 2.354 178.976 176.600 0.035 0.000 1.048 61 K CA 1.596 57.887 56.287 0.006 0.000 0.930 61 K CB -0.507 32.000 32.500 0.010 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.438 62 A N 1.330 124.200 122.820 0.083 0.000 1.877 62 A HA -0.235 4.086 4.320 0.002 0.000 0.216 62 A C 2.064 179.735 177.584 0.145 0.000 1.186 62 A CA 1.955 54.059 52.037 0.110 0.000 0.620 62 A CB -0.850 18.231 19.000 0.135 0.000 0.822 62 A HN 0.398 nan 8.150 nan 0.000 0.443 63 H N -0.301 118.828 119.070 0.097 0.000 2.353 63 H HA -0.012 4.545 4.556 0.002 0.000 0.300 63 H C 2.190 177.549 175.328 0.052 0.000 1.090 63 H CA 1.762 57.879 56.048 0.116 0.000 1.327 63 H CB -0.764 29.088 29.762 0.150 0.000 1.383 63 H HN 0.340 nan 8.280 nan 0.000 0.508 64 G N 0.799 109.547 108.800 -0.088 0.000 2.624 64 G HA2 -0.470 3.491 3.960 0.002 0.000 0.221 64 G HA3 -0.470 3.491 3.960 0.002 0.000 0.221 64 G C 1.741 176.578 174.900 -0.105 0.000 1.169 64 G CA 1.399 46.417 45.100 -0.136 0.000 0.771 64 G HN 0.544 nan 8.290 nan 0.000 0.598 65 K N 0.593 120.967 120.400 -0.044 0.000 2.026 65 K HA -0.084 4.237 4.320 0.002 0.000 0.208 65 K C 2.514 179.120 176.600 0.010 0.000 1.048 65 K CA 1.534 57.818 56.287 -0.006 0.000 0.929 65 K CB -0.221 32.290 32.500 0.018 0.000 0.713 65 K HN 0.300 nan 8.250 nan 0.000 0.439 66 K N 0.406 120.805 120.400 -0.002 0.000 2.032 66 K HA -0.136 4.185 4.320 0.002 0.000 0.209 66 K C 2.083 178.686 176.600 0.005 0.000 1.048 66 K CA 1.691 57.992 56.287 0.024 0.000 0.927 66 K CB -0.263 32.287 32.500 0.083 0.000 0.712 66 K HN -0.027 nan 8.250 nan 0.000 0.441 67 V N 1.747 121.586 119.914 -0.124 0.000 2.231 67 V HA -0.268 3.853 4.120 0.002 0.000 0.248 67 V C 2.214 178.379 176.094 0.118 0.000 1.054 67 V CA 1.608 63.889 62.300 -0.032 0.000 1.015 67 V CB -0.380 31.352 31.823 -0.152 0.000 0.638 67 V HN 0.362 nan 8.190 nan 0.000 0.444 68 L N -0.324 120.949 121.223 0.084 0.000 2.201 68 L HA -0.144 4.197 4.340 0.002 0.000 0.212 68 L C 2.252 179.299 176.870 0.295 0.000 1.105 68 L CA 1.829 56.785 54.840 0.192 0.000 0.775 68 L CB -1.231 40.891 42.059 0.105 0.000 0.913 68 L HN 0.454 nan 8.230 nan 0.000 0.440 69 D N -0.588 119.927 120.400 0.191 0.000 2.097 69 D HA -0.146 4.495 4.640 0.002 0.000 0.197 69 D C 2.261 178.668 176.300 0.179 0.000 0.984 69 D CA 1.692 55.798 54.000 0.177 0.000 0.826 69 D CB 0.149 41.014 40.800 0.109 0.000 0.973 69 D HN 0.349 nan 8.370 nan 0.000 0.460 70 S N -0.396 115.405 115.700 0.168 0.000 2.447 70 S HA -0.147 4.325 4.470 0.002 0.000 0.233 70 S C 1.973 176.716 174.600 0.239 0.000 1.006 70 S CA 0.334 58.606 58.200 0.121 0.000 0.957 70 S CB -0.600 62.669 63.200 0.115 0.000 0.773 70 S HN 0.257 nan 8.310 nan 0.000 0.507 71 F N 3.312 123.389 119.950 0.210 0.000 2.187 71 F HA -0.002 4.526 4.527 0.002 0.000 0.295 71 F C 2.623 178.471 175.800 0.079 0.000 1.091 71 F CA 1.433 59.564 58.000 0.217 0.000 1.308 71 F CB -0.403 38.699 39.000 0.170 0.000 1.030 71 F HN 0.371 nan 8.300 nan 0.000 0.487 72 S N -0.292 115.614 115.700 0.343 0.000 2.423 72 S HA -0.203 4.268 4.470 0.002 0.000 0.231 72 S C 1.840 176.441 174.600 0.002 0.000 1.014 72 S CA 1.223 59.553 58.200 0.216 0.000 0.965 72 S CB -0.881 62.669 63.200 0.582 0.000 0.785 72 S HN 0.502 nan 8.310 nan 0.000 0.495 73 N N 2.516 121.218 118.700 0.004 0.000 2.084 73 N HA -0.012 4.729 4.740 0.002 0.000 0.190 73 N C 1.886 177.306 175.510 -0.149 0.000 1.030 73 N CA 1.750 54.752 53.050 -0.079 0.000 0.849 73 N CB -1.181 37.272 38.487 -0.056 0.000 1.012 73 N HN 0.476 nan 8.380 nan 0.000 0.423 74 G N 0.200 108.929 108.800 -0.118 0.000 2.450 74 G HA2 -0.201 3.760 3.960 0.002 0.000 0.220 74 G HA3 -0.201 3.760 3.960 0.002 0.000 0.220 74 G C 1.325 176.084 174.900 -0.234 0.000 1.130 74 G CA 0.651 45.720 45.100 -0.053 0.000 0.760 74 G HN 0.260 nan 8.290 nan 0.000 0.557 75 M N 0.040 119.406 119.600 -0.391 0.000 2.549 75 M HA 0.063 4.544 4.480 0.002 0.000 0.260 75 M C 1.572 177.697 176.300 -0.293 0.000 1.076 75 M CA 0.990 56.029 55.300 -0.435 0.000 1.090 75 M CB -0.295 31.919 32.600 -0.644 0.000 1.418 75 M HN 0.202 nan 8.290 nan 0.000 0.486 76 K N -0.972 119.230 120.400 -0.331 0.000 2.414 76 K HA 0.086 4.407 4.320 0.002 0.000 0.204 76 K C -0.024 176.250 176.600 -0.544 0.000 1.026 76 K CA 0.098 56.138 56.287 -0.411 0.000 1.108 76 K CB 0.684 32.904 32.500 -0.467 0.000 0.855 76 K HN 0.253 nan 8.250 nan 0.000 0.517 77 H N 0.233 119.241 119.070 -0.104 0.000 3.064 77 H HA 0.147 4.704 4.556 0.002 0.000 0.232 77 H C 0.973 176.251 175.328 -0.083 0.000 1.308 77 H CA -0.305 55.691 56.048 -0.086 0.000 1.010 77 H CB 0.145 29.851 29.762 -0.093 0.000 2.408 77 H HN 0.006 nan 8.280 nan 0.000 0.599 78 L N -0.328 120.882 121.223 -0.022 0.000 2.187 78 L HA -0.153 4.188 4.340 0.002 0.000 0.213 78 L C 1.263 178.112 176.870 -0.036 0.000 1.100 78 L CA 1.310 56.113 54.840 -0.063 0.000 0.765 78 L CB 0.018 42.012 42.059 -0.109 0.000 0.904 78 L HN 0.082 nan 8.230 nan 0.000 0.437 79 D N -0.931 119.461 120.400 -0.013 0.000 2.340 79 D HA -0.056 4.585 4.640 0.002 0.000 0.220 79 D C 0.517 176.806 176.300 -0.018 0.000 1.039 79 D CA 0.796 54.786 54.000 -0.018 0.000 0.866 79 D CB 0.203 40.995 40.800 -0.014 0.000 0.913 79 D HN 0.236 nan 8.370 nan 0.000 0.523 80 D N -0.439 119.958 120.400 -0.005 0.000 2.914 80 D HA 0.097 4.738 4.640 0.002 0.000 0.349 80 D C 1.437 177.733 176.300 -0.006 0.000 1.540 80 D CA -0.123 53.859 54.000 -0.030 0.000 0.778 80 D CB -0.119 40.640 40.800 -0.069 0.000 1.213 80 D HN -0.079 nan 8.370 nan 0.000 0.451 81 L N 0.278 121.522 121.223 0.034 0.000 1.989 81 L HA -0.134 4.207 4.340 0.002 0.000 0.211 81 L C 2.491 179.444 176.870 0.139 0.000 1.071 81 L CA 1.171 56.091 54.840 0.133 0.000 0.749 81 L CB -0.325 41.755 42.059 0.035 0.000 0.890 81 L HN 0.168 nan 8.230 nan 0.000 0.431 82 K N 0.010 120.416 120.400 0.011 0.000 2.077 82 K HA -0.241 4.081 4.320 0.002 0.000 0.213 82 K C 1.922 178.506 176.600 -0.026 0.000 1.051 82 K CA 1.881 58.141 56.287 -0.045 0.000 0.929 82 K CB -0.354 32.060 32.500 -0.143 0.000 0.715 82 K HN 0.422 nan 8.250 nan 0.000 0.451 83 G N -0.561 108.210 108.800 -0.049 0.000 2.404 83 G HA2 -0.181 3.780 3.960 0.002 0.000 0.214 83 G HA3 -0.181 3.780 3.960 0.002 0.000 0.214 83 G C 1.383 176.216 174.900 -0.112 0.000 1.189 83 G CA 1.139 46.188 45.100 -0.084 0.000 0.789 83 G HN 0.344 nan 8.290 nan 0.000 0.533 84 T N 1.066 115.531 114.554 -0.148 0.000 2.685 84 T HA -0.165 4.186 4.350 0.002 0.000 0.268 84 T C 1.583 176.053 174.700 -0.384 0.000 1.034 84 T CA 1.255 63.172 62.100 -0.305 0.000 1.149 84 T CB -0.323 68.351 68.868 -0.323 0.000 0.860 84 T HN 0.256 nan 8.240 nan 0.000 0.449 85 F N 0.204 120.096 119.950 -0.097 0.000 2.641 85 F HA 0.535 5.063 4.527 0.002 0.000 0.302 85 F C 1.933 177.676 175.800 -0.095 0.000 1.098 85 F CA -0.534 57.410 58.000 -0.092 0.000 1.318 85 F CB -0.178 38.762 39.000 -0.100 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N -0.066 122.764 122.820 0.017 0.000 1.969 86 A HA -0.169 4.152 4.320 0.002 0.000 0.218 86 A C 2.174 179.742 177.584 -0.027 0.000 1.169 86 A CA 1.340 53.381 52.037 0.006 0.000 0.635 86 A CB -0.289 18.704 19.000 -0.011 0.000 0.810 86 A HN 0.414 nan 8.150 nan 0.000 0.445 87 Q N -0.445 119.321 119.800 -0.056 0.000 2.137 87 Q HA 0.022 4.363 4.340 0.002 0.000 0.198 87 Q C 2.021 177.961 176.000 -0.101 0.000 0.960 87 Q CA 1.078 56.838 55.803 -0.072 0.000 0.847 87 Q CB -0.298 28.394 28.738 -0.076 0.000 0.915 87 Q HN 0.643 nan 8.270 nan 0.000 0.448 88 L N 0.535 121.695 121.223 -0.106 0.000 2.093 88 L HA -0.130 4.211 4.340 0.002 0.000 0.208 88 L C 2.670 179.388 176.870 -0.254 0.000 1.085 88 L CA 0.793 55.508 54.840 -0.208 0.000 0.755 88 L CB -0.404 41.599 42.059 -0.094 0.000 0.904 88 L HN 0.171 nan 8.230 nan 0.000 0.435 89 S N -0.242 115.396 115.700 -0.104 0.000 2.370 89 S HA -0.271 4.200 4.470 0.002 0.000 0.226 89 S C 1.992 176.504 174.600 -0.146 0.000 1.033 89 S CA 1.711 59.848 58.200 -0.106 0.000 1.011 89 S CB -0.132 63.036 63.200 -0.054 0.000 0.852 89 S HN 0.446 nan 8.310 nan 0.000 0.457 90 E N -0.167 119.957 120.200 -0.128 0.000 2.085 90 E HA -0.180 4.172 4.350 0.002 0.000 0.194 90 E C 2.081 178.597 176.600 -0.139 0.000 0.994 90 E CA 1.310 57.631 56.400 -0.132 0.000 0.801 90 E CB -0.209 29.436 29.700 -0.093 0.000 0.743 90 E HN 0.477 nan 8.360 nan 0.000 0.453 91 L N 0.206 121.333 121.223 -0.160 0.000 2.005 91 L HA -0.174 4.167 4.340 0.002 0.000 0.207 91 L C 1.965 178.796 176.870 -0.065 0.000 1.072 91 L CA 2.048 56.802 54.840 -0.144 0.000 0.744 91 L CB -0.424 41.517 42.059 -0.197 0.000 0.895 91 L HN 0.196 nan 8.230 nan 0.000 0.433 92 H N -2.290 116.784 119.070 0.007 0.000 2.395 92 H HA -0.110 4.447 4.556 0.002 0.000 0.299 92 H C 2.216 177.566 175.328 0.037 0.000 1.070 92 H CA 1.214 57.315 56.048 0.089 0.000 1.356 92 H CB -0.075 29.832 29.762 0.242 0.000 1.401 92 H HN 0.432 nan 8.280 nan 0.000 0.524 93 C N 0.302 119.577 119.300 -0.041 0.000 2.544 93 C HA -0.046 4.415 4.460 0.002 0.000 0.280 93 C C 2.054 176.875 174.990 -0.280 0.000 1.295 93 C CA 0.593 59.373 59.018 -0.397 0.000 1.702 93 C CB -0.113 27.004 27.740 -1.038 0.000 2.090 93 C HN 0.613 nan 8.230 nan 0.000 0.493 94 D N 0.444 120.673 120.400 -0.284 0.000 2.262 94 D HA -0.015 4.626 4.640 0.002 0.000 0.212 94 D C 2.132 178.147 176.300 -0.474 0.000 0.964 94 D CA 0.928 54.752 54.000 -0.293 0.000 0.875 94 D CB -0.280 40.440 40.800 -0.135 0.000 0.996 94 D HN 0.465 nan 8.370 nan 0.000 0.497 95 K N 0.034 120.259 120.400 -0.293 0.000 2.099 95 K HA 0.190 4.511 4.320 0.002 0.000 0.203 95 K C 2.122 178.628 176.600 -0.156 0.000 1.047 95 K CA 0.336 56.510 56.287 -0.188 0.000 0.963 95 K CB 0.274 32.734 32.500 -0.066 0.000 0.759 95 K HN 0.027 nan 8.250 nan 0.000 0.451 96 L N -0.390 120.802 121.223 -0.051 0.000 2.307 96 L HA 0.048 4.389 4.340 0.002 0.000 0.211 96 L C -0.062 177.015 176.870 0.346 0.000 1.099 96 L CA 0.193 55.141 54.840 0.180 0.000 0.816 96 L CB -0.269 41.943 42.059 0.256 0.000 0.952 96 L HN 0.366 nan 8.230 nan 0.000 0.455 97 H N -0.654 118.601 119.070 0.308 0.000 2.826 97 H HA -0.101 4.456 4.556 0.002 0.000 0.306 97 H C -0.190 175.375 175.328 0.395 0.000 1.235 97 H CA 0.074 56.336 56.048 0.356 0.000 1.150 97 H CB -2.054 27.866 29.762 0.264 0.000 1.409 97 H HN 0.048 nan 8.280 nan 0.000 0.420 98 V N 1.458 121.571 119.914 0.332 0.000 2.508 98 V HA -0.016 4.106 4.120 0.002 0.000 0.281 98 V C 1.259 177.352 176.094 -0.002 0.000 1.041 98 V CA -0.096 62.185 62.300 -0.031 0.000 1.016 98 V CB 1.547 33.123 31.823 -0.412 0.000 0.984 98 V HN 0.331 nan 8.190 nan 0.000 0.478 99 D N 8.003 128.351 120.400 -0.085 0.000 2.417 99 D HA 0.081 4.722 4.640 0.002 0.000 0.250 99 D C -1.341 174.712 176.300 -0.411 0.000 1.166 99 D CA -1.477 52.414 54.000 -0.182 0.000 0.881 99 D CB 1.977 42.706 40.800 -0.119 0.000 1.164 99 D HN 0.288 nan 8.370 nan 0.000 0.467 100 P HA -0.156 nan 4.420 nan 0.000 0.226 100 P C 0.940 178.100 177.300 -0.233 0.000 1.146 100 P CA 0.735 63.656 63.100 -0.298 0.000 0.773 100 P CB 0.481 32.319 31.700 0.230 0.000 0.772 101 E N 0.833 120.919 120.200 -0.190 0.000 2.077 101 E HA -0.159 4.192 4.350 0.002 0.000 0.193 101 E C 1.904 178.421 176.600 -0.139 0.000 0.989 101 E CA 1.193 57.531 56.400 -0.104 0.000 0.800 101 E CB -0.841 28.812 29.700 -0.079 0.000 0.746 101 E HN 0.146 nan 8.360 nan 0.000 0.452 102 N N -0.273 118.274 118.700 -0.255 0.000 2.272 102 N HA -0.151 4.590 4.740 0.002 0.000 0.185 102 N C 1.373 176.781 175.510 -0.171 0.000 1.014 102 N CA 0.892 53.807 53.050 -0.224 0.000 0.870 102 N CB -0.251 38.087 38.487 -0.248 0.000 0.975 102 N HN 0.224 nan 8.380 nan 0.000 0.433 103 F N 1.640 121.568 119.950 -0.037 0.000 2.216 103 F HA -0.028 4.501 4.527 0.003 0.000 0.300 103 F C 2.277 178.065 175.800 -0.019 0.000 1.085 103 F CA 0.663 58.642 58.000 -0.035 0.000 1.326 103 F CB -0.445 38.547 39.000 -0.013 0.000 1.027 103 F HN -0.039 nan 8.300 nan 0.000 0.497 104 K N 0.203 120.684 120.400 0.136 0.000 2.062 104 K HA -0.033 4.288 4.320 0.002 0.000 0.205 104 K C 2.101 178.711 176.600 0.016 0.000 1.051 104 K CA 0.954 57.288 56.287 0.077 0.000 0.941 104 K CB -0.406 32.126 32.500 0.055 0.000 0.719 104 K HN 0.246 nan 8.250 nan 0.000 0.440 105 L N 0.820 122.005 121.223 -0.062 0.000 2.046 105 L HA -0.195 4.146 4.340 0.002 0.000 0.208 105 L C 2.436 179.258 176.870 -0.079 0.000 1.077 105 L CA 0.596 55.334 54.840 -0.170 0.000 0.747 105 L CB -0.438 41.353 42.059 -0.446 0.000 0.896 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.284 121.487 121.223 -0.035 0.000 2.027 106 L HA -0.030 4.311 4.340 0.002 0.000 0.206 106 L C 2.364 179.238 176.870 0.005 0.000 1.074 106 L CA 2.059 56.895 54.840 -0.005 0.000 0.745 106 L CB -1.189 40.881 42.059 0.020 0.000 0.898 106 L HN 0.123 nan 8.230 nan 0.000 0.433 107 G N -0.326 108.500 108.800 0.043 0.000 2.586 107 G HA2 -0.398 3.563 3.960 0.002 0.000 0.218 107 G HA3 -0.398 3.563 3.960 0.002 0.000 0.218 107 G C 1.462 176.394 174.900 0.053 0.000 1.216 107 G CA 1.026 46.162 45.100 0.060 0.000 0.786 107 G HN 0.474 nan 8.290 nan 0.000 0.583 108 N N 0.291 119.028 118.700 0.062 0.000 2.060 108 N HA -0.136 4.605 4.740 0.002 0.000 0.195 108 N C 2.284 177.835 175.510 0.069 0.000 1.028 108 N CA 1.387 54.482 53.050 0.075 0.000 0.861 108 N CB -0.770 37.760 38.487 0.072 0.000 1.029 108 N HN 0.206 nan 8.380 nan 0.000 0.428 109 V N 1.280 121.227 119.914 0.055 0.000 2.343 109 V HA -0.172 3.949 4.120 0.002 0.000 0.247 109 V C 2.351 178.438 176.094 -0.013 0.000 1.051 109 V CA 1.108 63.435 62.300 0.046 0.000 1.036 109 V CB -0.553 31.308 31.823 0.062 0.000 0.654 109 V HN 0.241 nan 8.190 nan 0.000 0.451 110 L N 0.135 121.328 121.223 -0.050 0.000 2.042 110 L HA -0.124 4.217 4.340 0.002 0.000 0.210 110 L C 2.332 179.144 176.870 -0.096 0.000 1.076 110 L CA 1.953 56.724 54.840 -0.116 0.000 0.749 110 L CB -0.730 41.208 42.059 -0.202 0.000 0.893 110 L HN 0.118 nan 8.230 nan 0.000 0.432 111 V N -0.818 119.093 119.914 -0.006 0.000 2.287 111 V HA -0.305 3.816 4.120 0.002 0.000 0.248 111 V C 2.591 178.704 176.094 0.031 0.000 1.053 111 V CA 1.739 64.081 62.300 0.070 0.000 1.027 111 V CB -0.626 31.316 31.823 0.199 0.000 0.646 111 V HN 0.400 nan 8.190 nan 0.000 0.447 112 V N -0.232 119.706 119.914 0.040 0.000 2.252 112 V HA -0.268 3.853 4.120 0.002 0.000 0.249 112 V C 2.419 178.495 176.094 -0.030 0.000 1.056 112 V CA 2.208 64.528 62.300 0.032 0.000 1.022 112 V CB -0.579 31.268 31.823 0.040 0.000 0.641 112 V HN 0.417 nan 8.190 nan 0.000 0.445 113 V N -0.233 119.637 119.914 -0.074 0.000 2.287 113 V HA -0.288 3.834 4.120 0.002 0.000 0.248 113 V C 2.334 178.313 176.094 -0.191 0.000 1.053 113 V CA 2.147 64.382 62.300 -0.108 0.000 1.027 113 V CB -0.648 31.072 31.823 -0.173 0.000 0.646 113 V HN 0.450 nan 8.190 nan 0.000 0.447 114 L N 0.232 121.254 121.223 -0.334 0.000 2.013 114 L HA -0.243 4.099 4.340 0.002 0.000 0.212 114 L C 2.775 179.318 176.870 -0.546 0.000 1.073 114 L CA 1.813 56.331 54.840 -0.537 0.000 0.753 114 L CB -0.940 40.575 42.059 -0.907 0.000 0.890 114 L HN 0.384 nan 8.230 nan 0.000 0.432 115 A N -0.264 122.259 122.820 -0.495 0.000 1.940 115 A HA -0.257 4.064 4.320 0.002 0.000 0.219 115 A C 2.474 180.075 177.584 0.028 0.000 1.176 115 A CA 1.886 53.863 52.037 -0.100 0.000 0.631 115 A CB -0.594 18.501 19.000 0.157 0.000 0.814 115 A HN 0.349 nan 8.150 nan 0.000 0.446 116 R N -1.866 118.653 120.500 0.032 0.000 2.090 116 R HA -0.122 4.219 4.340 0.002 0.000 0.228 116 R C 1.988 178.321 176.300 0.055 0.000 1.110 116 R CA 1.513 57.648 56.100 0.058 0.000 0.973 116 R CB -0.254 30.090 30.300 0.073 0.000 0.869 116 R HN 0.663 nan 8.270 nan 0.000 0.440 117 H N -1.663 117.351 119.070 -0.094 0.000 2.436 117 H HA 0.001 4.558 4.556 0.002 0.000 0.294 117 H C 0.969 176.136 175.328 -0.269 0.000 1.048 117 H CA 1.505 57.449 56.048 -0.174 0.000 1.353 117 H CB 0.178 29.829 29.762 -0.184 0.000 1.414 117 H HN 0.322 nan 8.280 nan 0.000 0.536 118 H N -1.246 117.843 119.070 0.032 0.000 2.827 118 H HA 0.281 4.838 4.556 0.002 0.000 0.269 118 H C 1.525 176.927 175.328 0.125 0.000 1.031 118 H CA 0.309 56.404 56.048 0.078 0.000 1.202 118 H CB 0.603 30.468 29.762 0.172 0.000 1.511 118 H HN 0.469 nan 8.280 nan 0.000 0.517 119 G N 0.785 109.693 108.800 0.180 0.000 2.614 119 G HA2 -0.433 3.528 3.960 0.002 0.000 0.303 119 G HA3 -0.433 3.528 3.960 0.002 0.000 0.303 119 G C 1.625 176.646 174.900 0.202 0.000 1.270 119 G CA 1.236 46.425 45.100 0.148 0.000 0.988 119 G HN 0.588 nan 8.290 nan 0.000 0.551 120 S N 0.087 115.874 115.700 0.144 0.000 2.555 120 S HA 0.082 4.553 4.470 0.002 0.000 0.230 120 S C 1.650 176.339 174.600 0.149 0.000 0.978 120 S CA 1.655 59.932 58.200 0.128 0.000 0.934 120 S CB 0.043 63.291 63.200 0.081 0.000 0.766 120 S HN 0.692 nan 8.310 nan 0.000 0.533 121 E N 0.166 120.493 120.200 0.213 0.000 2.347 121 E HA 0.019 4.370 4.350 0.002 0.000 0.196 121 E C -0.138 176.622 176.600 0.268 0.000 1.008 121 E CA 0.347 56.898 56.400 0.252 0.000 0.852 121 E CB -0.078 29.829 29.700 0.346 0.000 0.783 121 E HN 0.632 nan 8.360 nan 0.000 0.505 122 F N 2.962 122.959 119.950 0.078 0.000 2.660 122 F HA 0.058 4.586 4.527 0.002 0.000 0.342 122 F C 0.355 176.113 175.800 -0.070 0.000 1.195 122 F CA -0.685 57.273 58.000 -0.069 0.000 1.300 122 F CB -0.588 38.417 39.000 0.009 0.000 1.616 122 F HN -0.255 nan 8.300 nan 0.000 0.592 123 T N 1.877 116.310 114.554 -0.201 0.000 2.937 123 T HA 0.071 4.422 4.350 0.002 0.000 0.316 123 T C -1.335 173.195 174.700 -0.284 0.000 1.079 123 T CA -1.202 60.794 62.100 -0.173 0.000 1.131 123 T CB 0.761 69.566 68.868 -0.106 0.000 1.000 123 T HN 0.203 nan 8.240 nan 0.000 0.549 124 P HA -0.206 nan 4.420 nan 0.000 0.222 124 P C 1.777 178.974 177.300 -0.173 0.000 1.159 124 P CA 1.382 64.388 63.100 -0.156 0.000 0.920 124 P CB -0.106 31.545 31.700 -0.082 0.000 0.793 125 L N -2.048 119.090 121.223 -0.142 0.000 2.017 125 L HA -0.177 4.165 4.340 0.002 0.000 0.208 125 L C 2.641 179.417 176.870 -0.158 0.000 1.073 125 L CA 1.000 55.768 54.840 -0.120 0.000 0.745 125 L CB -1.096 40.914 42.059 -0.082 0.000 0.894 125 L HN -0.016 nan 8.230 nan 0.000 0.432 126 L N 0.010 121.093 121.223 -0.234 0.000 2.046 126 L HA -0.238 4.103 4.340 0.002 0.000 0.208 126 L C 2.622 179.318 176.870 -0.290 0.000 1.077 126 L CA 1.785 56.466 54.840 -0.265 0.000 0.747 126 L CB -0.958 40.855 42.059 -0.410 0.000 0.896 126 L HN 0.354 nan 8.230 nan 0.000 0.432 127 Q N -0.626 118.779 119.800 -0.658 0.000 2.061 127 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 127 Q C 2.057 177.992 176.000 -0.108 0.000 0.984 127 Q CA 2.235 57.688 55.803 -0.582 0.000 0.846 127 Q CB -0.235 28.119 28.738 -0.639 0.000 0.902 127 Q HN 0.566 nan 8.270 nan 0.000 0.421 128 A N 0.861 123.611 122.820 -0.117 0.000 1.940 128 A HA -0.258 4.063 4.320 0.002 0.000 0.219 128 A C 1.787 179.355 177.584 -0.026 0.000 1.176 128 A CA 1.862 53.871 52.037 -0.047 0.000 0.631 128 A CB -0.610 18.355 19.000 -0.059 0.000 0.814 128 A HN 0.630 nan 8.150 nan 0.000 0.446 129 E N -1.301 118.869 120.200 -0.050 0.000 2.077 129 E HA -0.164 4.188 4.350 0.002 0.000 0.193 129 E C 1.591 178.115 176.600 -0.127 0.000 0.989 129 E CA 1.397 57.734 56.400 -0.105 0.000 0.800 129 E CB -0.280 29.323 29.700 -0.161 0.000 0.746 129 E HN 0.729 nan 8.360 nan 0.000 0.452 130 F N 1.123 121.077 119.950 0.008 0.000 2.259 130 F HA -0.111 4.417 4.527 0.002 0.000 0.298 130 F C 2.500 178.362 175.800 0.104 0.000 1.088 130 F CA 0.667 58.733 58.000 0.111 0.000 1.358 130 F CB 0.058 39.210 39.000 0.253 0.000 1.040 130 F HN -0.071 nan 8.300 nan 0.000 0.505 131 Q N 0.785 120.713 119.800 0.214 0.000 2.135 131 Q HA -0.215 4.127 4.340 0.002 0.000 0.204 131 Q C 2.068 178.115 176.000 0.078 0.000 0.981 131 Q CA 1.465 57.348 55.803 0.134 0.000 0.856 131 Q CB -0.476 28.313 28.738 0.084 0.000 0.902 131 Q HN 0.451 nan 8.270 nan 0.000 0.425 132 K N -0.063 120.353 120.400 0.027 0.000 2.057 132 K HA -0.071 4.250 4.320 0.002 0.000 0.206 132 K C 2.244 178.830 176.600 -0.024 0.000 1.050 132 K CA 1.143 57.423 56.287 -0.011 0.000 0.935 132 K CB -0.068 32.403 32.500 -0.049 0.000 0.715 132 K HN -0.020 nan 8.250 nan 0.000 0.439 133 V N 1.535 121.425 119.914 -0.041 0.000 2.295 133 V HA -0.229 3.892 4.120 0.002 0.000 0.246 133 V C 2.378 178.478 176.094 0.010 0.000 1.049 133 V CA 1.990 64.243 62.300 -0.078 0.000 1.024 133 V CB -0.561 31.173 31.823 -0.149 0.000 0.648 133 V HN 0.251 nan 8.190 nan 0.000 0.447 134 V N -1.052 118.962 119.914 0.166 0.000 2.667 134 V HA -0.029 4.092 4.120 0.002 0.000 0.252 134 V C 2.385 178.534 176.094 0.093 0.000 1.065 134 V CA 1.677 64.106 62.300 0.214 0.000 1.083 134 V CB -1.162 30.817 31.823 0.259 0.000 0.692 134 V HN 0.376 nan 8.190 nan 0.000 0.468 135 A N 1.365 124.220 122.820 0.059 0.000 1.929 135 A HA 0.170 4.492 4.320 0.002 0.000 0.216 135 A C 2.346 179.926 177.584 -0.005 0.000 1.176 135 A CA 1.540 53.599 52.037 0.036 0.000 0.628 135 A CB -1.288 17.732 19.000 0.034 0.000 0.816 135 A HN 0.646 nan 8.150 nan 0.000 0.444 136 G N -0.429 108.345 108.800 -0.043 0.000 2.418 136 G HA2 -0.101 3.860 3.960 0.002 0.000 0.217 136 G HA3 -0.101 3.860 3.960 0.002 0.000 0.217 136 G C 1.477 176.275 174.900 -0.169 0.000 1.158 136 G CA 1.237 46.284 45.100 -0.088 0.000 0.771 136 G HN 0.295 nan 8.290 nan 0.000 0.545 137 V N 1.542 121.316 119.914 -0.234 0.000 2.427 137 V HA -0.106 4.016 4.120 0.002 0.000 0.248 137 V C 3.308 179.179 176.094 -0.371 0.000 1.051 137 V CA 1.854 63.873 62.300 -0.470 0.000 1.048 137 V CB -0.777 30.807 31.823 -0.398 0.000 0.666 137 V HN 0.476 nan 8.190 nan 0.000 0.456 138 A N 0.320 123.058 122.820 -0.137 0.000 1.883 138 A HA -0.265 4.056 4.320 0.002 0.000 0.217 138 A C 2.161 179.727 177.584 -0.031 0.000 1.186 138 A CA 2.169 54.192 52.037 -0.023 0.000 0.624 138 A CB -0.717 18.352 19.000 0.115 0.000 0.822 138 A HN 0.579 nan 8.150 nan 0.000 0.444 139 N N 0.209 118.904 118.700 -0.008 0.000 2.025 139 N HA -0.169 4.572 4.740 0.002 0.000 0.194 139 N C 2.028 177.556 175.510 0.029 0.000 1.044 139 N CA 1.786 54.872 53.050 0.061 0.000 0.851 139 N CB -0.564 37.950 38.487 0.046 0.000 1.036 139 N HN 0.441 nan 8.380 nan 0.000 0.422 140 A N 1.307 124.081 122.820 -0.078 0.000 1.940 140 A HA -0.097 4.225 4.320 0.002 0.000 0.219 140 A C 2.431 179.963 177.584 -0.086 0.000 1.176 140 A CA 1.054 53.053 52.037 -0.065 0.000 0.631 140 A CB -0.725 18.219 19.000 -0.093 0.000 0.814 140 A HN 0.264 nan 8.150 nan 0.000 0.446 141 L N -1.338 119.714 121.223 -0.286 0.000 2.156 141 L HA -0.096 4.245 4.340 0.002 0.000 0.208 141 L C 2.761 179.442 176.870 -0.315 0.000 1.095 141 L CA 0.890 55.465 54.840 -0.441 0.000 0.770 141 L CB -0.228 41.229 42.059 -1.003 0.000 0.914 141 L HN 0.432 nan 8.230 nan 0.000 0.439 142 A N -1.964 120.805 122.820 -0.084 0.000 2.238 142 A HA -0.129 4.192 4.320 0.002 0.000 0.210 142 A C 2.089 179.632 177.584 -0.069 0.000 1.179 142 A CA 0.166 52.312 52.037 0.182 0.000 0.827 142 A CB -0.709 18.508 19.000 0.362 0.000 0.856 142 A HN 0.448 nan 8.150 nan 0.000 0.488 143 H N 0.622 119.611 119.070 -0.135 0.000 2.387 143 H HA -0.015 4.542 4.556 0.002 0.000 0.299 143 H C 1.508 176.708 175.328 -0.213 0.000 1.090 143 H CA 1.396 57.363 56.048 -0.136 0.000 1.332 143 H CB 0.029 29.812 29.762 0.035 0.000 1.386 143 H HN 0.421 nan 8.280 nan 0.000 0.516 144 R N -0.216 120.068 120.500 -0.359 0.000 2.328 144 R HA -0.064 4.277 4.340 0.002 0.000 0.200 144 R C 0.668 176.773 176.300 -0.324 0.000 0.983 144 R CA 0.098 55.981 56.100 -0.361 0.000 1.062 144 R CB 0.062 30.232 30.300 -0.217 0.000 0.956 144 R HN 0.369 nan 8.270 nan 0.000 0.479 145 Y N -0.625 119.492 120.300 -0.305 0.000 2.490 145 Y HA 0.068 4.619 4.550 0.002 0.000 0.281 145 Y C 0.743 176.516 175.900 -0.212 0.000 1.174 145 Y CA -0.089 57.880 58.100 -0.219 0.000 1.295 145 Y CB -0.063 38.298 38.460 -0.165 0.000 1.062 145 Y HN 0.029 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.069 119.070 -0.002 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 146 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496