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 3e1c_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.434 174.600 -0.276 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 L N 0.409 121.363 121.223 -0.448 0.000 2.470 2 L HA 0.706 5.046 4.340 0.000 0.000 0.243 2 L C 0.623 177.347 176.870 -0.243 0.000 1.227 2 L CA -0.549 53.891 54.840 -0.666 0.000 0.824 2 L CB 0.109 41.876 42.059 -0.487 0.000 1.175 2 L HN 0.104 nan 8.230 nan 0.000 0.503 3 S N -0.986 114.655 115.700 -0.099 0.000 2.603 3 S HA 0.078 4.548 4.470 0.000 0.000 0.268 3 S C 1.027 175.621 174.600 -0.010 0.000 1.317 3 S CA 0.104 58.295 58.200 -0.014 0.000 1.012 3 S CB 1.204 64.431 63.200 0.045 0.000 0.926 3 S HN 0.812 nan 8.310 nan 0.000 0.539 4 T N 1.591 116.143 114.554 -0.003 0.000 2.962 4 T HA -0.072 4.278 4.350 0.000 0.000 0.270 4 T C 1.546 176.255 174.700 0.015 0.000 1.088 4 T CA 1.728 63.830 62.100 0.004 0.000 1.127 4 T CB -0.437 68.433 68.868 0.004 0.000 0.883 4 T HN 0.770 nan 8.240 nan 0.000 0.493 5 E N -0.493 119.720 120.200 0.021 0.000 2.267 5 E HA -0.094 4.256 4.350 0.000 0.000 0.197 5 E C 1.929 178.551 176.600 0.037 0.000 0.998 5 E CA 0.978 57.395 56.400 0.029 0.000 0.830 5 E CB -0.111 29.609 29.700 0.033 0.000 0.751 5 E HN 0.646 nan 8.360 nan 0.000 0.491 6 A N 0.143 122.986 122.820 0.039 0.000 1.909 6 A HA -0.064 4.256 4.320 0.000 0.000 0.210 6 A C 2.364 179.973 177.584 0.042 0.000 1.273 6 A CA 1.247 53.314 52.037 0.049 0.000 0.654 6 A CB -0.997 18.040 19.000 0.062 0.000 0.945 6 A HN 0.422 nan 8.150 nan 0.000 0.471 7 T N -0.921 113.647 114.554 0.023 0.000 2.649 7 T HA -0.213 4.137 4.350 0.000 0.000 0.268 7 T C 1.879 176.600 174.700 0.035 0.000 1.036 7 T CA 2.386 64.501 62.100 0.023 0.000 1.157 7 T CB -0.828 68.044 68.868 0.007 0.000 0.861 7 T HN 0.693 nan 8.240 nan 0.000 0.445 8 A N 1.457 124.294 122.820 0.029 0.000 2.015 8 A HA 0.102 4.422 4.320 0.000 0.000 0.219 8 A C 2.308 179.913 177.584 0.035 0.000 1.163 8 A CA 1.875 53.928 52.037 0.027 0.000 0.646 8 A CB -0.588 18.424 19.000 0.019 0.000 0.806 8 A HN 0.546 nan 8.150 nan 0.000 0.448 9 K N 0.349 120.775 120.400 0.043 0.000 2.044 9 K HA 0.102 4.422 4.320 0.000 0.000 0.204 9 K C 1.540 178.189 176.600 0.082 0.000 1.049 9 K CA 1.171 57.486 56.287 0.047 0.000 0.945 9 K CB -0.573 31.956 32.500 0.049 0.000 0.724 9 K HN 0.415 nan 8.250 nan 0.000 0.440 10 I N 0.340 120.984 120.570 0.123 0.000 2.087 10 I HA -0.391 3.779 4.170 0.000 0.000 0.240 10 I C 2.007 178.259 176.117 0.225 0.000 1.054 10 I CA 1.512 62.946 61.300 0.224 0.000 1.311 10 I CB -0.585 37.499 38.000 0.139 0.000 1.024 10 I HN -0.048 nan 8.210 nan 0.000 0.402 11 V N 0.256 120.242 119.914 0.120 0.000 2.232 11 V HA -0.444 3.676 4.120 0.000 0.000 0.251 11 V C 2.534 178.666 176.094 0.064 0.000 1.048 11 V CA 2.522 64.873 62.300 0.085 0.000 1.029 11 V CB -1.154 30.700 31.823 0.051 0.000 0.658 11 V HN 0.587 nan 8.190 nan 0.000 0.464 12 S N -0.312 115.407 115.700 0.031 0.000 2.401 12 S HA -0.337 4.133 4.470 0.000 0.000 0.236 12 S C 1.829 176.398 174.600 -0.052 0.000 1.058 12 S CA 2.556 60.752 58.200 -0.007 0.000 1.151 12 S CB -0.531 62.662 63.200 -0.011 0.000 1.049 12 S HN 0.764 nan 8.310 nan 0.000 0.432 13 E N -1.195 118.944 120.200 -0.103 0.000 2.482 13 E HA 0.042 4.392 4.350 0.000 0.000 0.196 13 E C 0.890 177.068 176.600 -0.703 0.000 1.047 13 E CA 0.469 56.671 56.400 -0.330 0.000 0.869 13 E CB 0.003 29.451 29.700 -0.421 0.000 0.836 13 E HN 0.660 nan 8.360 nan 0.000 0.520 14 F N -0.185 119.767 119.950 0.002 0.000 2.746 14 F HA 0.237 4.764 4.527 0.000 0.000 0.313 14 F C 1.497 177.300 175.800 0.005 0.000 1.095 14 F CA -0.473 57.529 58.000 0.003 0.000 1.224 14 F CB 0.573 39.576 39.000 0.004 0.000 1.060 14 F HN -0.121 nan 8.300 nan 0.000 0.584 15 G N 0.210 109.072 108.800 0.103 0.000 2.634 15 G HA2 0.240 4.200 3.960 0.000 0.000 0.255 15 G HA3 0.240 4.200 3.960 0.000 0.000 0.255 15 G C 0.616 175.531 174.900 0.024 0.000 1.205 15 G CA -0.248 44.889 45.100 0.061 0.000 0.884 15 G HN 0.157 nan 8.290 nan 0.000 0.549 16 R N -1.110 119.404 120.500 0.023 0.000 2.076 16 R HA 0.164 4.504 4.340 0.000 0.000 0.203 16 R C 1.143 177.445 176.300 0.004 0.000 1.229 16 R CA 1.448 57.556 56.100 0.014 0.000 1.094 16 R CB 0.300 30.612 30.300 0.021 0.000 0.991 16 R HN 0.693 nan 8.270 nan 0.000 0.471 17 D N -1.654 118.750 120.400 0.007 0.000 2.769 17 D HA 0.236 4.876 4.640 0.000 0.000 0.155 17 D C -0.567 175.736 176.300 0.005 0.000 1.479 17 D CA 0.038 54.041 54.000 0.004 0.000 1.511 17 D CB 0.114 40.917 40.800 0.005 0.000 1.634 17 D HN 0.207 nan 8.370 nan 0.000 0.282 18 A N -0.680 122.146 122.820 0.009 0.000 2.515 18 A HA 0.605 4.925 4.320 0.000 0.000 0.296 18 A C -0.694 176.899 177.584 0.014 0.000 1.094 18 A CA -0.366 51.677 52.037 0.010 0.000 0.718 18 A CB 1.012 20.017 19.000 0.008 0.000 1.307 18 A HN 0.129 nan 8.150 nan 0.000 0.408 19 N N 0.915 119.624 118.700 0.015 0.000 2.685 19 N HA -0.155 4.585 4.740 0.000 0.000 0.251 19 N C 0.244 175.767 175.510 0.022 0.000 1.020 19 N CA 1.376 54.436 53.050 0.017 0.000 0.762 19 N CB -0.570 37.926 38.487 0.013 0.000 0.958 19 N HN 0.699 nan 8.380 nan 0.000 0.539 20 D N -1.187 119.229 120.400 0.028 0.000 2.378 20 D HA -0.079 4.561 4.640 0.000 0.000 0.227 20 D C 1.665 177.990 176.300 0.041 0.000 1.012 20 D CA 1.194 55.216 54.000 0.037 0.000 0.905 20 D CB -0.119 40.708 40.800 0.045 0.000 0.895 20 D HN 0.586 nan 8.370 nan 0.000 0.532 21 T N -1.559 113.016 114.554 0.035 0.000 2.987 21 T HA -0.128 4.222 4.350 0.000 0.000 0.269 21 T C 1.510 176.227 174.700 0.028 0.000 1.158 21 T CA 1.475 63.595 62.100 0.033 0.000 1.094 21 T CB -0.180 68.703 68.868 0.024 0.000 0.818 21 T HN 0.189 nan 8.240 nan 0.000 0.574 22 G N -0.472 108.344 108.800 0.027 0.000 4.213 22 G HA2 0.374 4.334 3.960 0.000 0.000 0.274 22 G HA3 0.374 4.334 3.960 0.000 0.000 0.274 22 G C -0.024 174.891 174.900 0.026 0.000 1.033 22 G CA 0.176 45.289 45.100 0.021 0.000 0.822 22 G HN 0.552 nan 8.290 nan 0.000 0.432 23 S N 0.058 115.780 115.700 0.036 0.000 2.652 23 S HA 0.410 4.880 4.470 0.000 0.000 0.270 23 S C 2.254 176.883 174.600 0.049 0.000 1.243 23 S CA 0.677 58.904 58.200 0.045 0.000 0.999 23 S CB 0.976 64.205 63.200 0.049 0.000 0.973 23 S HN 0.440 nan 8.310 nan 0.000 0.544 24 T N 1.181 115.772 114.554 0.062 0.000 2.685 24 T HA -0.203 4.147 4.350 0.000 0.000 0.268 24 T C 1.287 176.015 174.700 0.047 0.000 1.034 24 T CA 2.007 64.150 62.100 0.071 0.000 1.149 24 T CB -0.740 68.192 68.868 0.107 0.000 0.860 24 T HN 0.777 nan 8.240 nan 0.000 0.449 25 E N 0.554 120.785 120.200 0.052 0.000 2.072 25 E HA 0.005 4.355 4.350 0.000 0.000 0.190 25 E C 2.479 179.082 176.600 0.005 0.000 0.982 25 E CA 0.877 57.302 56.400 0.040 0.000 0.803 25 E CB -0.202 29.572 29.700 0.123 0.000 0.755 25 E HN 0.358 nan 8.360 nan 0.000 0.453 26 V N 1.574 121.524 119.914 0.061 0.000 2.358 26 V HA -0.262 3.858 4.120 0.000 0.000 0.246 26 V C 2.309 178.396 176.094 -0.012 0.000 1.047 26 V CA 1.655 63.991 62.300 0.059 0.000 1.035 26 V CB -0.496 31.378 31.823 0.085 0.000 0.658 26 V HN 0.248 nan 8.190 nan 0.000 0.452 27 Q N -0.454 119.342 119.800 -0.007 0.000 2.077 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 27 Q C 2.377 178.342 176.000 -0.057 0.000 0.989 27 Q CA 2.098 57.887 55.803 -0.023 0.000 0.853 27 Q CB -0.376 28.361 28.738 -0.002 0.000 0.907 27 Q HN 0.542 nan 8.270 nan 0.000 0.418 28 V N 0.651 120.518 119.914 -0.079 0.000 2.343 28 V HA -0.263 3.857 4.120 0.000 0.000 0.247 28 V C 2.194 178.164 176.094 -0.207 0.000 1.051 28 V CA 1.807 64.035 62.300 -0.120 0.000 1.036 28 V CB -0.829 30.926 31.823 -0.113 0.000 0.654 28 V HN 0.394 nan 8.190 nan 0.000 0.451 29 A N -0.460 122.171 122.820 -0.315 0.000 1.968 29 A HA -0.102 4.218 4.320 0.000 0.000 0.217 29 A C 2.085 179.547 177.584 -0.203 0.000 1.169 29 A CA 1.745 53.511 52.037 -0.452 0.000 0.638 29 A CB -0.383 18.015 19.000 -1.004 0.000 0.812 29 A HN 0.461 nan 8.150 nan 0.000 0.446 30 L N -0.704 120.449 121.223 -0.115 0.000 1.993 30 L HA -0.032 4.308 4.340 0.000 0.000 0.206 30 L C 2.137 178.973 176.870 -0.056 0.000 1.074 30 L CA 1.708 56.515 54.840 -0.055 0.000 0.746 30 L CB -0.817 41.221 42.059 -0.035 0.000 0.896 30 L HN 0.222 nan 8.230 nan 0.000 0.435 31 L N 0.022 121.209 121.223 -0.061 0.000 2.010 31 L HA -0.297 4.043 4.340 0.000 0.000 0.219 31 L C 2.532 179.366 176.870 -0.060 0.000 1.077 31 L CA 2.627 57.433 54.840 -0.055 0.000 0.773 31 L CB -1.564 40.463 42.059 -0.053 0.000 0.892 31 L HN 0.431 nan 8.230 nan 0.000 0.436 32 T N -0.645 113.858 114.554 -0.084 0.000 2.580 32 T HA -0.295 4.055 4.350 0.000 0.000 0.265 32 T C 1.898 176.568 174.700 -0.048 0.000 1.063 32 T CA 1.746 63.797 62.100 -0.081 0.000 1.170 32 T CB -0.720 68.076 68.868 -0.119 0.000 0.863 32 T HN 0.470 nan 8.240 nan 0.000 0.418 33 A N 0.983 123.778 122.820 -0.041 0.000 1.908 33 A HA -0.234 4.087 4.320 0.000 0.000 0.218 33 A C 2.296 179.908 177.584 0.046 0.000 1.181 33 A CA 2.220 54.264 52.037 0.011 0.000 0.627 33 A CB -0.852 18.159 19.000 0.018 0.000 0.818 33 A HN 0.628 nan 8.150 nan 0.000 0.445 34 Q N -0.399 119.410 119.800 0.015 0.000 2.046 34 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 34 Q C 1.942 177.966 176.000 0.040 0.000 0.975 34 Q CA 1.585 57.407 55.803 0.033 0.000 0.836 34 Q CB -0.296 28.434 28.738 -0.013 0.000 0.896 34 Q HN 0.700 nan 8.270 nan 0.000 0.428 35 I N 1.191 121.749 120.570 -0.021 0.000 2.113 35 I HA -0.359 3.811 4.170 0.000 0.000 0.242 35 I C 2.264 178.343 176.117 -0.064 0.000 1.064 35 I CA 1.714 62.969 61.300 -0.075 0.000 1.320 35 I CB -0.471 37.476 38.000 -0.088 0.000 1.028 35 I HN 0.361 nan 8.210 nan 0.000 0.406 36 N N -0.007 118.682 118.700 -0.018 0.000 2.188 36 N HA -0.245 4.495 4.740 0.000 0.000 0.184 36 N C 1.940 177.466 175.510 0.026 0.000 1.018 36 N CA 1.317 54.361 53.050 -0.009 0.000 0.858 36 N CB -0.161 38.331 38.487 0.007 0.000 0.989 36 N HN 0.371 nan 8.380 nan 0.000 0.426 37 H N -0.227 118.848 119.070 0.008 0.000 2.319 37 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 37 H C 1.859 177.243 175.328 0.094 0.000 1.092 37 H CA 1.946 58.036 56.048 0.070 0.000 1.302 37 H CB -0.155 29.661 29.762 0.089 0.000 1.373 37 H HN 0.201 nan 8.280 nan 0.000 0.497 38 L N -0.030 121.271 121.223 0.131 0.000 2.093 38 L HA -0.179 4.161 4.340 0.000 0.000 0.208 38 L C 2.681 179.472 176.870 -0.131 0.000 1.085 38 L CA 1.351 56.153 54.840 -0.065 0.000 0.755 38 L CB -0.475 41.518 42.059 -0.111 0.000 0.904 38 L HN 0.434 nan 8.230 nan 0.000 0.435 39 Q N 0.002 119.718 119.800 -0.139 0.000 2.268 39 Q HA -0.215 4.125 4.340 0.000 0.000 0.210 39 Q C 1.751 177.755 176.000 0.007 0.000 0.988 39 Q CA 1.519 57.272 55.803 -0.084 0.000 0.883 39 Q CB -0.167 28.523 28.738 -0.080 0.000 0.911 39 Q HN 0.566 nan 8.270 nan 0.000 0.430 40 G N -1.527 107.277 108.800 0.008 0.000 3.233 40 G HA2 -0.050 3.910 3.960 0.000 0.000 0.227 40 G HA3 -0.050 3.910 3.960 0.000 0.000 0.227 40 G C 0.391 175.386 174.900 0.158 0.000 1.175 40 G CA 0.525 45.647 45.100 0.036 0.000 0.781 40 G HN 0.670 nan 8.290 nan 0.000 0.542 41 H N -4.945 114.186 119.070 0.101 0.000 3.650 41 H HA 0.323 4.879 4.556 0.000 0.000 0.260 41 H C 1.277 176.708 175.328 0.172 0.000 1.194 41 H CA -0.606 55.512 56.048 0.117 0.000 1.135 41 H CB -0.402 29.427 29.762 0.112 0.000 1.612 41 H HN 0.083 nan 8.280 nan 0.000 0.703 42 F N 2.172 122.083 119.950 -0.065 0.000 2.250 42 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 42 F C 2.554 178.367 175.800 0.023 0.000 1.077 42 F CA 0.997 58.976 58.000 -0.035 0.000 1.348 42 F CB 0.011 38.958 39.000 -0.090 0.000 1.040 42 F HN 0.466 nan 8.300 nan 0.000 0.509 43 A N -0.513 122.384 122.820 0.129 0.000 2.186 43 A HA -0.126 4.194 4.320 0.000 0.000 0.219 43 A C 1.011 178.583 177.584 -0.019 0.000 1.159 43 A CA 0.971 53.041 52.037 0.056 0.000 0.680 43 A CB -0.580 18.447 19.000 0.045 0.000 0.787 43 A HN 0.392 nan 8.150 nan 0.000 0.467 44 E N -2.842 117.314 120.200 -0.073 0.000 2.504 44 E HA 0.459 4.809 4.350 0.000 0.000 0.253 44 E C 0.326 176.699 176.600 -0.380 0.000 1.151 44 E CA -0.533 55.695 56.400 -0.286 0.000 0.972 44 E CB 0.264 29.723 29.700 -0.402 0.000 1.247 44 E HN 0.513 nan 8.360 nan 0.000 0.519 45 H N -0.193 118.858 119.070 -0.032 0.000 4.653 45 H HA -0.264 4.292 4.556 -0.000 0.000 0.118 45 H C 0.461 175.773 175.328 -0.025 0.000 0.678 45 H CA 1.514 57.539 56.048 -0.037 0.000 1.231 45 H CB -1.095 28.629 29.762 -0.064 0.000 0.721 45 H HN 0.647 nan 8.280 nan 0.000 0.541 46 K N -2.129 118.263 120.400 -0.015 0.000 3.595 46 K HA -0.285 4.035 4.320 0.000 0.000 0.284 46 K C 0.533 177.154 176.600 0.034 0.000 1.150 46 K CA 1.933 58.220 56.287 0.001 0.000 1.056 46 K CB -0.681 31.805 32.500 -0.023 0.000 1.354 46 K HN 0.293 nan 8.250 nan 0.000 0.448 47 K N 0.950 121.380 120.400 0.050 0.000 2.447 47 K HA 0.040 4.360 4.320 0.000 0.000 0.205 47 K C 0.019 176.693 176.600 0.123 0.000 1.059 47 K CA 0.586 56.895 56.287 0.037 0.000 1.065 47 K CB 0.541 33.039 32.500 -0.003 0.000 0.885 47 K HN 0.410 nan 8.250 nan 0.000 0.545 48 D N 0.557 121.051 120.400 0.156 0.000 2.403 48 D HA -0.125 4.515 4.640 0.000 0.000 0.260 48 D C 0.806 177.228 176.300 0.203 0.000 1.243 48 D CA 0.114 54.194 54.000 0.134 0.000 0.918 48 D CB -0.304 40.486 40.800 -0.017 0.000 0.939 48 D HN 0.313 nan 8.370 nan 0.000 0.507 49 H N -0.097 119.024 119.070 0.085 0.000 2.394 49 H HA -0.211 4.345 4.556 0.000 0.000 0.297 49 H C 1.489 176.902 175.328 0.142 0.000 1.113 49 H CA 1.503 57.613 56.048 0.104 0.000 1.277 49 H CB -0.156 29.652 29.762 0.077 0.000 1.370 49 H HN 0.368 nan 8.280 nan 0.000 0.506 50 H N -0.181 118.965 119.070 0.127 0.000 2.541 50 H HA -0.065 4.491 4.556 0.000 0.000 0.289 50 H C 2.167 177.525 175.328 0.050 0.000 1.054 50 H CA 1.295 57.384 56.048 0.069 0.000 1.250 50 H CB 0.294 30.084 29.762 0.047 0.000 1.369 50 H HN 0.144 nan 8.280 nan 0.000 0.578 51 S N -1.262 114.486 115.700 0.080 0.000 2.670 51 S HA 0.040 4.510 4.470 0.000 0.000 0.241 51 S C 2.007 176.719 174.600 0.186 0.000 1.077 51 S CA 0.097 58.330 58.200 0.055 0.000 0.899 51 S CB -0.037 63.158 63.200 -0.007 0.000 0.835 51 S HN 0.564 nan 8.310 nan 0.000 0.481 52 R N 1.103 121.743 120.500 0.232 0.000 2.261 52 R HA -0.012 4.328 4.340 0.000 0.000 0.236 52 R C 2.208 178.561 176.300 0.089 0.000 1.141 52 R CA 1.133 57.400 56.100 0.279 0.000 1.001 52 R CB -0.346 30.052 30.300 0.164 0.000 0.866 52 R HN 0.147 nan 8.270 nan 0.000 0.468 53 R N 0.713 121.247 120.500 0.055 0.000 2.057 53 R HA -0.015 4.325 4.340 0.000 0.000 0.229 53 R C 2.171 178.476 176.300 0.008 0.000 1.136 53 R CA 1.916 58.026 56.100 0.017 0.000 0.952 53 R CB -0.981 29.333 30.300 0.023 0.000 0.848 53 R HN 0.424 nan 8.270 nan 0.000 0.430 54 G N 1.873 110.684 108.800 0.018 0.000 2.448 54 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 54 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 54 G C 1.493 176.393 174.900 -0.000 0.000 1.135 54 G CA 0.150 45.253 45.100 0.005 0.000 0.784 54 G HN 0.261 nan 8.290 nan 0.000 0.543 55 L N 0.364 121.594 121.223 0.011 0.000 1.994 55 L HA 0.006 4.346 4.340 0.000 0.000 0.208 55 L C 2.647 179.458 176.870 -0.099 0.000 1.071 55 L CA 1.844 56.639 54.840 -0.076 0.000 0.745 55 L CB -0.953 40.986 42.059 -0.201 0.000 0.892 55 L HN 0.244 nan 8.230 nan 0.000 0.431 56 L N 0.684 121.859 121.223 -0.078 0.000 2.064 56 L HA -0.273 4.067 4.340 0.000 0.000 0.216 56 L C 2.872 179.712 176.870 -0.051 0.000 1.077 56 L CA 1.832 56.632 54.840 -0.066 0.000 0.766 56 L CB -0.811 41.218 42.059 -0.050 0.000 0.890 56 L HN 0.312 nan 8.230 nan 0.000 0.435 57 R N 0.185 120.662 120.500 -0.038 0.000 2.113 57 R HA -0.236 4.104 4.340 0.000 0.000 0.231 57 R C 2.379 178.657 176.300 -0.037 0.000 1.129 57 R CA 2.695 58.776 56.100 -0.031 0.000 0.915 57 R CB -0.950 29.336 30.300 -0.023 0.000 0.837 57 R HN 0.722 nan 8.270 nan 0.000 0.430 58 M N -1.040 118.535 119.600 -0.042 0.000 2.202 58 M HA -0.091 4.389 4.480 0.000 0.000 0.262 58 M C 2.069 178.339 176.300 -0.050 0.000 1.063 58 M CA 1.955 57.229 55.300 -0.044 0.000 1.097 58 M CB -0.457 32.116 32.600 -0.044 0.000 1.382 58 M HN -0.001 nan 8.290 nan 0.000 0.413 59 V N -0.023 119.855 119.914 -0.061 0.000 3.354 59 V HA -0.025 4.095 4.120 0.000 0.000 0.258 59 V C 1.994 178.060 176.094 -0.046 0.000 1.159 59 V CA 1.342 63.605 62.300 -0.062 0.000 1.125 59 V CB 0.069 31.841 31.823 -0.085 0.000 0.774 59 V HN 0.629 nan 8.190 nan 0.000 0.464 60 S N 0.017 115.693 115.700 -0.040 0.000 2.357 60 S HA -0.209 4.261 4.470 0.000 0.000 0.221 60 S C 1.786 176.372 174.600 -0.023 0.000 1.031 60 S CA 1.728 59.911 58.200 -0.028 0.000 0.982 60 S CB -0.233 62.951 63.200 -0.026 0.000 0.853 60 S HN 0.714 nan 8.310 nan 0.000 0.458 61 Q N 0.851 120.635 119.800 -0.027 0.000 2.135 61 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 61 Q C 2.330 178.321 176.000 -0.015 0.000 0.981 61 Q CA 1.003 56.792 55.803 -0.024 0.000 0.856 61 Q CB -0.251 28.469 28.738 -0.031 0.000 0.902 61 Q HN 0.379 nan 8.270 nan 0.000 0.425 62 R N 0.994 121.481 120.500 -0.021 0.000 2.119 62 R HA -0.215 4.125 4.340 0.000 0.000 0.246 62 R C 2.267 178.569 176.300 0.002 0.000 1.146 62 R CA 1.634 57.724 56.100 -0.017 0.000 0.962 62 R CB -0.110 30.169 30.300 -0.034 0.000 0.863 62 R HN 0.173 nan 8.270 nan 0.000 0.442 63 R N 0.513 121.014 120.500 0.002 0.000 2.075 63 R HA -0.116 4.224 4.340 0.000 0.000 0.232 63 R C 2.129 178.449 176.300 0.033 0.000 1.126 63 R CA 1.738 57.848 56.100 0.017 0.000 0.963 63 R CB 0.024 30.328 30.300 0.006 0.000 0.858 63 R HN 0.218 nan 8.270 nan 0.000 0.435 64 K N 0.411 120.824 120.400 0.023 0.000 2.002 64 K HA -0.166 4.154 4.320 0.000 0.000 0.209 64 K C 2.059 178.705 176.600 0.076 0.000 1.048 64 K CA 1.185 57.492 56.287 0.034 0.000 0.930 64 K CB -0.408 32.097 32.500 0.007 0.000 0.714 64 K HN 0.044 nan 8.250 nan 0.000 0.438 65 L N 1.747 123.011 121.223 0.067 0.000 2.034 65 L HA -0.227 4.113 4.340 0.000 0.000 0.217 65 L C 2.106 179.079 176.870 0.171 0.000 1.077 65 L CA 1.568 56.480 54.840 0.121 0.000 0.769 65 L CB -0.710 41.385 42.059 0.060 0.000 0.890 65 L HN 0.163 nan 8.230 nan 0.000 0.435 66 L N -0.464 120.833 121.223 0.122 0.000 2.017 66 L HA -0.218 4.122 4.340 0.000 0.000 0.208 66 L C 2.194 179.154 176.870 0.151 0.000 1.073 66 L CA 2.311 57.244 54.840 0.155 0.000 0.745 66 L CB -0.917 41.227 42.059 0.141 0.000 0.894 66 L HN 0.459 nan 8.230 nan 0.000 0.432 67 D N -2.313 118.144 120.400 0.095 0.000 2.178 67 D HA -0.280 4.360 4.640 0.000 0.000 0.201 67 D C 2.045 178.352 176.300 0.011 0.000 0.980 67 D CA 1.074 55.084 54.000 0.017 0.000 0.842 67 D CB -0.169 40.647 40.800 0.028 0.000 0.948 67 D HN 0.499 nan 8.370 nan 0.000 0.472 68 Y N 0.267 120.548 120.300 -0.032 0.000 2.181 68 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 68 Y C 1.873 177.755 175.900 -0.029 0.000 1.146 68 Y CA 1.096 59.178 58.100 -0.031 0.000 1.164 68 Y CB -0.508 37.943 38.460 -0.014 0.000 0.982 68 Y HN 0.025 nan 8.280 nan 0.000 0.515 69 L N 0.958 122.077 121.223 -0.173 0.000 2.131 69 L HA -0.188 4.152 4.340 0.000 0.000 0.210 69 L C 2.555 179.310 176.870 -0.191 0.000 1.092 69 L CA 1.790 56.531 54.840 -0.165 0.000 0.759 69 L CB -0.778 41.322 42.059 0.068 0.000 0.903 69 L HN 0.199 nan 8.230 nan 0.000 0.435 70 K N -0.606 119.614 120.400 -0.301 0.000 2.002 70 K HA -0.248 4.072 4.320 0.000 0.000 0.209 70 K C 2.401 178.769 176.600 -0.386 0.000 1.048 70 K CA 1.740 57.644 56.287 -0.639 0.000 0.930 70 K CB -0.153 31.839 32.500 -0.847 0.000 0.714 70 K HN 0.199 nan 8.250 nan 0.000 0.438 71 R N 0.250 120.564 120.500 -0.311 0.000 2.115 71 R HA -0.080 4.260 4.340 0.000 0.000 0.230 71 R C 1.960 178.120 176.300 -0.234 0.000 1.111 71 R CA 1.199 57.158 56.100 -0.235 0.000 0.976 71 R CB 0.170 30.365 30.300 -0.174 0.000 0.870 71 R HN 0.038 nan 8.270 nan 0.000 0.445 72 K N -0.243 119.954 120.400 -0.339 0.000 2.044 72 K HA -0.034 4.286 4.320 0.000 0.000 0.204 72 K C 0.104 176.598 176.600 -0.176 0.000 1.045 72 K CA 0.985 57.091 56.287 -0.303 0.000 0.951 72 K CB 0.122 32.334 32.500 -0.480 0.000 0.738 72 K HN 0.053 nan 8.250 nan 0.000 0.443 73 D N 0.279 120.591 120.400 -0.147 0.000 2.846 73 D HA 0.047 4.687 4.640 0.000 0.000 0.279 73 D C 0.527 176.828 176.300 0.001 0.000 1.222 73 D CA -0.122 53.843 54.000 -0.060 0.000 0.769 73 D CB 0.380 41.157 40.800 -0.038 0.000 1.299 73 D HN -0.252 nan 8.370 nan 0.000 0.537 74 V N 1.863 121.768 119.914 -0.015 0.000 2.311 74 V HA -0.318 3.802 4.120 0.000 0.000 0.256 74 V C 1.920 178.116 176.094 0.170 0.000 1.077 74 V CA 2.887 65.231 62.300 0.074 0.000 1.067 74 V CB -0.187 31.643 31.823 0.011 0.000 0.659 74 V HN 0.536 nan 8.190 nan 0.000 0.451 75 A N -0.996 121.877 122.820 0.088 0.000 2.238 75 A HA 0.017 4.337 4.320 0.000 0.000 0.208 75 A C 2.238 179.856 177.584 0.057 0.000 1.177 75 A CA 1.067 53.144 52.037 0.066 0.000 0.804 75 A CB -0.446 18.577 19.000 0.038 0.000 0.823 75 A HN 0.652 nan 8.150 nan 0.000 0.482 76 R N -1.679 118.865 120.500 0.073 0.000 2.087 76 R HA -0.033 4.307 4.340 0.000 0.000 0.216 76 R C 2.001 178.353 176.300 0.087 0.000 1.114 76 R CA 1.101 57.243 56.100 0.070 0.000 1.002 76 R CB -0.527 29.809 30.300 0.059 0.000 0.903 76 R HN 0.481 nan 8.270 nan 0.000 0.445 77 Y N 2.406 122.701 120.300 -0.009 0.000 2.040 77 Y HA -0.347 4.203 4.550 -0.000 0.000 0.275 77 Y C 2.297 178.199 175.900 0.003 0.000 1.171 77 Y CA 2.925 61.020 58.100 -0.010 0.000 1.123 77 Y CB -0.989 37.455 38.460 -0.027 0.000 0.963 77 Y HN 0.255 nan 8.280 nan 0.000 0.493 78 T N -0.761 113.681 114.554 -0.185 0.000 2.607 78 T HA -0.350 4.000 4.350 0.000 0.000 0.267 78 T C 2.018 176.626 174.700 -0.155 0.000 1.049 78 T CA 1.941 63.898 62.100 -0.239 0.000 1.162 78 T CB -0.896 67.950 68.868 -0.037 0.000 0.863 78 T HN 0.489 nan 8.240 nan 0.000 0.424 79 R N 0.483 120.948 120.500 -0.060 0.000 2.119 79 R HA -0.098 4.242 4.340 0.000 0.000 0.246 79 R C 2.532 178.829 176.300 -0.005 0.000 1.146 79 R CA 1.691 57.779 56.100 -0.020 0.000 0.962 79 R CB -0.597 29.709 30.300 0.010 0.000 0.863 79 R HN 0.457 nan 8.270 nan 0.000 0.442 80 L N 1.159 122.374 121.223 -0.013 0.000 2.027 80 L HA -0.114 4.226 4.340 0.000 0.000 0.206 80 L C 2.156 179.002 176.870 -0.041 0.000 1.074 80 L CA 1.706 56.557 54.840 0.018 0.000 0.745 80 L CB -0.321 41.747 42.059 0.015 0.000 0.898 80 L HN 0.394 nan 8.230 nan 0.000 0.433 81 I N -3.646 116.831 120.570 -0.155 0.000 2.546 81 I HA -0.108 4.062 4.170 0.000 0.000 0.255 81 I C 1.826 177.883 176.117 -0.100 0.000 1.163 81 I CA 0.965 62.165 61.300 -0.166 0.000 1.457 81 I CB -0.819 37.010 38.000 -0.285 0.000 1.092 81 I HN 0.196 nan 8.210 nan 0.000 0.434 82 E N 1.827 121.978 120.200 -0.082 0.000 2.267 82 E HA -0.184 4.166 4.350 0.000 0.000 0.197 82 E C 2.074 178.673 176.600 -0.001 0.000 0.998 82 E CA 1.132 57.509 56.400 -0.037 0.000 0.830 82 E CB -0.112 29.569 29.700 -0.032 0.000 0.751 82 E HN 0.691 nan 8.360 nan 0.000 0.491 83 R N -0.634 119.885 120.500 0.032 0.000 2.142 83 R HA 0.222 4.562 4.340 0.000 0.000 0.204 83 R C 2.177 178.528 176.300 0.085 0.000 1.059 83 R CA 0.295 56.447 56.100 0.087 0.000 1.055 83 R CB 0.322 30.736 30.300 0.189 0.000 0.976 83 R HN 0.061 nan 8.270 nan 0.000 0.483 84 L N -1.082 120.169 121.223 0.046 0.000 2.749 84 L HA 0.324 4.664 4.340 0.000 0.000 0.242 84 L C 1.312 178.167 176.870 -0.025 0.000 1.103 84 L CA 0.334 55.176 54.840 0.004 0.000 0.906 84 L CB 0.579 42.602 42.059 -0.060 0.000 1.228 84 L HN 0.428 nan 8.230 nan 0.000 0.517 85 G N 2.392 111.170 108.800 -0.037 0.000 3.181 85 G HA2 -0.467 3.493 3.960 0.000 0.000 0.322 85 G HA3 -0.467 3.493 3.960 0.000 0.000 0.322 85 G C 0.877 175.745 174.900 -0.054 0.000 1.246 85 G CA 0.999 46.072 45.100 -0.046 0.000 0.989 85 G HN 0.631 nan 8.290 nan 0.000 0.607 86 L N -2.135 119.064 121.223 -0.041 0.000 4.436 86 L HA -0.310 4.030 4.340 0.000 0.000 0.436 86 L C 1.426 178.285 176.870 -0.018 0.000 1.128 86 L CA 2.569 57.388 54.840 -0.035 0.000 0.973 86 L CB -1.853 40.178 42.059 -0.045 0.000 1.899 86 L HN 0.625 nan 8.230 nan 0.000 1.002 87 R N 0.418 120.909 120.500 -0.015 0.000 2.397 87 R HA 0.046 4.386 4.340 0.000 0.000 0.213 87 R C 1.148 177.460 176.300 0.020 0.000 1.102 87 R CA 0.723 56.828 56.100 0.009 0.000 1.040 87 R CB -0.328 29.972 30.300 0.001 0.000 0.844 87 R HN 0.634 nan 8.270 nan 0.000 0.478 88 R N 0.000 120.504 120.500 0.007 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.102 56.100 0.003 0.000 0.921 88 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535