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 3kip_1_W DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 -1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 -1 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 0 L N 1.303 122.518 121.223 -0.012 0.000 2.456 0 L HA 0.592 4.932 4.340 0.000 0.000 0.257 0 L C 0.315 177.204 176.870 0.031 0.000 1.162 0 L CA -0.940 53.899 54.840 -0.002 0.000 0.808 0 L CB 1.059 43.106 42.059 -0.021 0.000 1.136 0 L HN 0.696 nan 8.230 nan 0.000 0.466 1 V N 2.444 122.395 119.914 0.062 0.000 2.521 1 V HA 0.132 4.252 4.120 0.000 0.000 0.286 1 V C 1.121 177.245 176.094 0.051 0.000 1.034 1 V CA -0.286 62.067 62.300 0.088 0.000 1.045 1 V CB 0.472 32.395 31.823 0.167 0.000 0.974 1 V HN 0.751 nan 8.190 nan 0.000 0.480 2 K N 5.078 125.509 120.400 0.051 0.000 2.044 2 K HA 0.000 4.320 4.320 0.000 0.000 0.204 2 K C 0.793 177.420 176.600 0.046 0.000 1.049 2 K CA 1.325 57.635 56.287 0.038 0.000 0.945 2 K CB -0.195 32.325 32.500 0.033 0.000 0.724 2 K HN 0.779 nan 8.250 nan 0.000 0.440 3 K N 1.466 121.904 120.400 0.064 0.000 2.367 3 K HA 0.314 4.634 4.320 0.000 0.000 0.263 3 K C -1.260 175.397 176.600 0.094 0.000 1.000 3 K CA -0.331 55.995 56.287 0.066 0.000 0.891 3 K CB 1.306 33.838 32.500 0.055 0.000 1.117 3 K HN -0.261 nan 8.250 nan 0.000 0.443 4 V N 5.128 125.097 119.914 0.092 0.000 2.513 4 V HA 0.394 4.514 4.120 0.000 0.000 0.299 4 V C -0.922 175.243 176.094 0.118 0.000 1.035 4 V CA -1.051 61.326 62.300 0.128 0.000 0.889 4 V CB 1.464 33.349 31.823 0.103 0.000 0.988 4 V HN 0.723 nan 8.190 nan 0.000 0.440 5 L N 6.119 127.426 121.223 0.140 0.000 2.298 5 L HA 0.633 4.973 4.340 0.000 0.000 0.284 5 L C -0.837 176.118 176.870 0.142 0.000 1.013 5 L CA -0.369 54.541 54.840 0.116 0.000 0.824 5 L CB 1.286 43.394 42.059 0.082 0.000 1.221 5 L HN 0.620 nan 8.230 nan 0.000 0.418 6 L N 6.831 128.133 121.223 0.132 0.000 2.260 6 L HA 0.551 4.891 4.340 0.000 0.000 0.289 6 L C -0.824 176.140 176.870 0.157 0.000 1.057 6 L CA 0.275 55.200 54.840 0.143 0.000 0.811 6 L CB 0.365 42.481 42.059 0.094 0.000 1.184 6 L HN 0.576 nan 8.230 nan 0.000 0.429 7 I N 5.062 125.739 120.570 0.178 0.000 2.354 7 I HA 0.356 4.526 4.170 0.000 0.000 0.292 7 I C -0.436 175.788 176.117 0.178 0.000 0.989 7 I CA -0.527 60.901 61.300 0.213 0.000 1.188 7 I CB 1.493 39.605 38.000 0.187 0.000 1.342 7 I HN 0.649 nan 8.210 nan 0.000 0.457 8 N N 3.113 121.896 118.700 0.138 0.000 2.362 8 N HA 0.531 5.271 4.740 0.000 0.000 0.298 8 N C 0.163 175.719 175.510 0.077 0.000 1.048 8 N CA -0.337 52.773 53.050 0.099 0.000 0.858 8 N CB 2.013 40.525 38.487 0.042 0.000 1.218 8 N HN 0.712 nan 8.380 nan 0.000 0.488 9 G N 1.014 109.851 108.800 0.060 0.000 2.494 9 G HA2 0.322 4.282 3.960 0.000 0.000 0.270 9 G HA3 0.322 4.282 3.960 0.000 0.000 0.270 9 G C -2.384 172.473 174.900 -0.071 0.000 1.423 9 G CA -0.842 44.273 45.100 0.024 0.000 1.055 9 G HN 0.329 nan 8.290 nan 0.000 0.536 10 P HA 0.024 nan 4.420 nan 0.000 0.270 10 P C -0.060 177.158 177.300 -0.136 0.000 1.223 10 P CA 0.133 63.100 63.100 -0.221 0.000 0.785 10 P CB 0.744 32.158 31.700 -0.475 0.000 0.923 11 N N -0.843 117.804 118.700 -0.089 0.000 2.887 11 N HA -0.205 4.535 4.740 0.000 0.000 0.219 11 N C 1.381 176.873 175.510 -0.031 0.000 0.855 11 N CA 1.528 54.547 53.050 -0.052 0.000 1.164 11 N CB -1.921 36.538 38.487 -0.047 0.000 0.969 11 N HN 0.362 nan 8.380 nan 0.000 0.610 12 L N 2.413 123.619 121.223 -0.028 0.000 2.013 12 L HA -0.236 4.104 4.340 0.000 0.000 0.212 12 L C 2.278 179.138 176.870 -0.017 0.000 1.073 12 L CA 2.223 57.061 54.840 -0.003 0.000 0.753 12 L CB -0.719 41.350 42.059 0.018 0.000 0.890 12 L HN 0.429 nan 8.230 nan 0.000 0.432 13 N N 1.179 119.857 118.700 -0.038 0.000 2.299 13 N HA -0.293 4.447 4.740 0.000 0.000 0.201 13 N C 1.371 176.863 175.510 -0.029 0.000 0.973 13 N CA 2.054 55.079 53.050 -0.042 0.000 0.927 13 N CB -0.805 37.652 38.487 -0.049 0.000 1.013 13 N HN 0.476 nan 8.380 nan 0.000 0.490 14 L N 0.967 122.178 121.223 -0.020 0.000 2.611 14 L HA 0.260 4.601 4.340 0.000 0.000 0.229 14 L C 0.630 177.494 176.870 -0.011 0.000 1.137 14 L CA -0.345 54.486 54.840 -0.015 0.000 0.901 14 L CB -0.190 41.862 42.059 -0.011 0.000 1.098 14 L HN 0.143 nan 8.230 nan 0.000 0.456 15 L N -0.565 120.655 121.223 -0.005 0.000 2.331 15 L HA 0.613 4.953 4.340 0.000 0.000 0.278 15 L C 0.158 177.019 176.870 -0.015 0.000 1.106 15 L CA -0.014 54.826 54.840 -0.000 0.000 0.824 15 L CB 0.394 42.467 42.059 0.024 0.000 1.142 15 L HN -0.004 nan 8.230 nan 0.000 0.443 16 G N 1.587 110.370 108.800 -0.028 0.000 2.660 16 G HA2 0.479 4.439 3.960 0.000 0.000 0.305 16 G HA3 0.479 4.439 3.960 0.000 0.000 0.305 16 G C 0.433 175.297 174.900 -0.059 0.000 1.329 16 G CA -0.239 44.839 45.100 -0.036 0.000 1.000 16 G HN 0.777 nan 8.290 nan 0.000 0.514 17 T N 0.620 115.147 114.554 -0.045 0.000 3.040 17 T HA 0.229 4.579 4.350 0.000 0.000 0.250 17 T C 1.201 175.870 174.700 -0.051 0.000 1.058 17 T CA -0.143 61.928 62.100 -0.048 0.000 0.988 17 T CB 0.638 69.487 68.868 -0.032 0.000 0.993 17 T HN 0.398 nan 8.240 nan 0.000 0.519 24 G N 0.990 109.754 108.800 -0.059 0.000 2.417 24 G HA2 0.397 4.357 3.960 0.000 0.000 0.334 24 G HA3 0.397 4.357 3.960 0.000 0.000 0.334 24 G C 0.160 175.011 174.900 -0.081 0.000 1.150 24 G CA -0.130 44.915 45.100 -0.091 0.000 0.923 24 G HN 0.416 nan 8.290 nan 0.000 0.485 25 T N -0.891 113.610 114.554 -0.087 0.000 4.210 25 T HA 0.183 4.533 4.350 0.000 0.000 0.229 25 T C 0.460 175.140 174.700 -0.034 0.000 0.813 25 T CA -0.274 61.783 62.100 -0.071 0.000 0.888 25 T CB -1.014 67.809 68.868 -0.074 0.000 1.327 25 T HN 0.252 nan 8.240 nan 0.000 0.739 26 T N 2.942 117.488 114.554 -0.015 0.000 2.749 26 T HA 0.431 4.781 4.350 0.000 0.000 0.295 26 T C 0.778 175.474 174.700 -0.006 0.000 0.936 26 T CA -0.654 61.447 62.100 0.001 0.000 1.060 26 T CB 0.961 69.846 68.868 0.028 0.000 0.904 26 T HN 0.718 nan 8.240 nan 0.000 0.500 27 S N 3.118 118.808 115.700 -0.017 0.000 2.686 27 S HA 0.356 4.827 4.470 0.000 0.000 0.270 27 S C 1.269 175.848 174.600 -0.036 0.000 1.194 27 S CA -0.886 57.299 58.200 -0.025 0.000 0.990 27 S CB 0.558 63.741 63.200 -0.030 0.000 1.029 27 S HN 0.507 nan 8.310 nan 0.000 0.560 28 L N 1.318 122.515 121.223 -0.045 0.000 2.109 28 L HA 0.116 4.456 4.340 0.000 0.000 0.207 28 L C 2.579 179.399 176.870 -0.083 0.000 1.086 28 L CA 2.284 57.081 54.840 -0.072 0.000 0.760 28 L CB -1.233 40.786 42.059 -0.067 0.000 0.910 28 L HN 0.916 nan 8.230 nan 0.000 0.437 29 S N -0.640 115.024 115.700 -0.060 0.000 2.400 29 S HA -0.209 4.261 4.470 0.000 0.000 0.232 29 S C 1.661 176.228 174.600 -0.054 0.000 1.025 29 S CA 1.683 59.850 58.200 -0.054 0.000 0.993 29 S CB -0.527 62.649 63.200 -0.040 0.000 0.808 29 S HN 0.626 nan 8.310 nan 0.000 0.478 30 D N 1.279 121.649 120.400 -0.050 0.000 2.123 30 D HA 0.030 4.670 4.640 0.000 0.000 0.200 30 D C 1.903 178.169 176.300 -0.058 0.000 0.976 30 D CA 1.151 55.127 54.000 -0.039 0.000 0.831 30 D CB -0.408 40.378 40.800 -0.024 0.000 0.974 30 D HN 0.498 nan 8.370 nan 0.000 0.469 31 I N 1.234 121.743 120.570 -0.101 0.000 2.286 31 I HA -0.218 3.952 4.170 0.000 0.000 0.248 31 I C 2.027 178.040 176.117 -0.172 0.000 1.115 31 I CA 1.146 62.339 61.300 -0.177 0.000 1.392 31 I CB -0.341 37.435 38.000 -0.373 0.000 1.065 31 I HN 0.025 nan 8.210 nan 0.000 0.418 32 E N 0.405 120.521 120.200 -0.141 0.000 2.158 32 E HA -0.164 4.186 4.350 0.000 0.000 0.191 32 E C 2.142 178.710 176.600 -0.054 0.000 0.982 32 E CA 0.589 56.928 56.400 -0.100 0.000 0.823 32 E CB -0.096 29.556 29.700 -0.079 0.000 0.766 32 E HN 0.475 nan 8.360 nan 0.000 0.468 33 Q N 0.540 120.313 119.800 -0.046 0.000 2.167 33 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 33 Q C 2.128 178.120 176.000 -0.013 0.000 0.970 33 Q CA 1.262 57.051 55.803 -0.023 0.000 0.855 33 Q CB -0.254 28.472 28.738 -0.019 0.000 0.911 33 Q HN 0.261 nan 8.270 nan 0.000 0.438 34 A N 1.107 123.918 122.820 -0.015 0.000 1.855 34 A HA -0.026 4.294 4.320 0.000 0.000 0.215 34 A C 2.343 179.936 177.584 0.015 0.000 1.191 34 A CA 1.806 53.848 52.037 0.008 0.000 0.613 34 A CB -0.871 18.143 19.000 0.023 0.000 0.829 34 A HN 0.336 nan 8.150 nan 0.000 0.442 35 A N 0.436 123.258 122.820 0.003 0.000 1.870 35 A HA -0.248 4.072 4.320 0.000 0.000 0.219 35 A C 2.091 179.685 177.584 0.018 0.000 1.224 35 A CA 1.942 53.988 52.037 0.015 0.000 0.650 35 A CB -1.023 17.973 19.000 -0.006 0.000 0.836 35 A HN 0.535 nan 8.150 nan 0.000 0.454 36 I N -0.499 120.077 120.570 0.009 0.000 2.143 36 I HA -0.355 3.816 4.170 0.000 0.000 0.245 36 I C 2.628 178.754 176.117 0.015 0.000 1.068 36 I CA 1.955 63.262 61.300 0.013 0.000 1.326 36 I CB -0.488 37.516 38.000 0.007 0.000 1.028 36 I HN 0.423 nan 8.210 nan 0.000 0.412 37 E N 0.198 120.407 120.200 0.014 0.000 2.033 37 E HA -0.204 4.146 4.350 0.000 0.000 0.189 37 E C 2.066 178.678 176.600 0.020 0.000 0.979 37 E CA 0.718 57.127 56.400 0.016 0.000 0.802 37 E CB -0.464 29.245 29.700 0.015 0.000 0.763 37 E HN 0.512 nan 8.360 nan 0.000 0.449 38 Q N 0.328 120.144 119.800 0.027 0.000 2.124 38 Q HA -0.305 4.035 4.340 0.000 0.000 0.215 38 Q C 2.075 178.089 176.000 0.025 0.000 1.015 38 Q CA 2.379 58.201 55.803 0.032 0.000 0.890 38 Q CB -0.227 28.537 28.738 0.043 0.000 0.966 38 Q HN 0.250 nan 8.270 nan 0.000 0.412 39 A N 0.849 123.682 122.820 0.022 0.000 1.845 39 A HA -0.213 4.107 4.320 0.000 0.000 0.215 39 A C 1.952 179.545 177.584 0.016 0.000 1.195 39 A CA 1.730 53.778 52.037 0.018 0.000 0.616 39 A CB -0.472 18.540 19.000 0.021 0.000 0.832 39 A HN 0.281 nan 8.150 nan 0.000 0.443 40 K N -0.655 119.755 120.400 0.016 0.000 2.015 40 K HA -0.201 4.119 4.320 0.000 0.000 0.216 40 K C 1.886 178.493 176.600 0.013 0.000 1.052 40 K CA 1.662 57.957 56.287 0.013 0.000 0.937 40 K CB -0.760 31.748 32.500 0.012 0.000 0.719 40 K HN 0.444 nan 8.250 nan 0.000 0.446 41 L N 1.782 123.013 121.223 0.014 0.000 2.556 41 L HA -0.178 4.162 4.340 0.000 0.000 0.230 41 L C 1.548 178.426 176.870 0.012 0.000 1.163 41 L CA 1.378 56.226 54.840 0.013 0.000 0.819 41 L CB -0.066 42.002 42.059 0.016 0.000 0.939 41 L HN 0.035 nan 8.230 nan 0.000 0.452 42 K N -0.170 120.237 120.400 0.011 0.000 2.439 42 K HA -0.074 4.247 4.320 0.000 0.000 0.197 42 K C 1.178 177.782 176.600 0.007 0.000 1.041 42 K CA 0.826 57.117 56.287 0.008 0.000 0.970 42 K CB -0.492 32.011 32.500 0.005 0.000 0.773 42 K HN 0.453 nan 8.250 nan 0.000 0.479 43 N N 0.872 119.576 118.700 0.008 0.000 2.972 43 N HA -0.168 4.572 4.740 0.000 0.000 0.225 43 N C -0.543 174.971 175.510 0.006 0.000 0.883 43 N CA 1.226 54.280 53.050 0.007 0.000 1.010 43 N CB -1.316 37.175 38.487 0.006 0.000 1.052 43 N HN 0.473 nan 8.380 nan 0.000 0.598 44 N N 0.166 118.870 118.700 0.007 0.000 2.541 44 N HA 0.211 4.951 4.740 0.000 0.000 0.297 44 N C -1.029 174.486 175.510 0.008 0.000 1.503 44 N CA 0.559 53.613 53.050 0.006 0.000 0.919 44 N CB -0.406 38.083 38.487 0.004 0.000 1.305 44 N HN 0.285 nan 8.380 nan 0.000 0.501 45 D N -0.810 119.596 120.400 0.010 0.000 2.751 45 D HA -0.176 4.465 4.640 0.000 0.000 0.233 45 D C -0.864 175.445 176.300 0.015 0.000 1.149 45 D CA 0.852 54.859 54.000 0.012 0.000 0.682 45 D CB -1.800 39.007 40.800 0.012 0.000 1.068 45 D HN 0.339 nan 8.370 nan 0.000 0.429 46 S N 0.025 115.734 115.700 0.015 0.000 2.610 46 S HA 0.486 4.956 4.470 0.000 0.000 0.273 46 S C 0.160 174.773 174.600 0.021 0.000 1.274 46 S CA -0.687 57.524 58.200 0.018 0.000 1.023 46 S CB 2.067 65.275 63.200 0.013 0.000 0.962 46 S HN 0.390 nan 8.310 nan 0.000 0.523 47 E N 1.105 121.322 120.200 0.027 0.000 2.304 47 E HA 0.440 4.790 4.350 0.000 0.000 0.277 47 E C -1.975 174.648 176.600 0.038 0.000 0.898 47 E CA -0.545 55.873 56.400 0.030 0.000 0.764 47 E CB 1.323 31.041 29.700 0.031 0.000 1.216 47 E HN 0.345 nan 8.360 nan 0.000 0.419 48 V N 5.817 125.753 119.914 0.038 0.000 2.328 48 V HA 0.332 4.453 4.120 0.000 0.000 0.278 48 V C -0.144 175.978 176.094 0.048 0.000 1.021 48 V CA -0.526 61.803 62.300 0.048 0.000 0.838 48 V CB 0.870 32.719 31.823 0.044 0.000 0.999 48 V HN 0.613 nan 8.190 nan 0.000 0.447 49 L N 6.118 127.376 121.223 0.059 0.000 2.357 49 L HA 0.664 5.004 4.340 0.000 0.000 0.273 49 L C -0.002 176.917 176.870 0.081 0.000 1.080 49 L CA -0.567 54.311 54.840 0.063 0.000 0.803 49 L CB 1.578 43.673 42.059 0.061 0.000 1.174 49 L HN 0.562 nan 8.230 nan 0.000 0.443 50 V N -0.495 119.470 119.914 0.085 0.000 2.581 50 V HA 0.641 4.761 4.120 0.000 0.000 0.303 50 V C -0.922 175.286 176.094 0.190 0.000 1.041 50 V CA -0.648 61.711 62.300 0.098 0.000 0.907 50 V CB 1.724 33.566 31.823 0.032 0.000 0.994 50 V HN 0.562 nan 8.190 nan 0.000 0.442 51 F N 2.292 122.250 119.950 0.013 0.000 2.603 51 F HA 0.779 5.306 4.527 0.000 0.000 0.317 51 F C -0.537 175.276 175.800 0.022 0.000 1.066 51 F CA -0.306 57.706 58.000 0.021 0.000 0.941 51 F CB 2.187 41.206 39.000 0.031 0.000 1.291 51 F HN 0.815 nan 8.300 nan 0.000 0.472 52 Q N 3.141 122.436 119.800 -0.842 0.000 2.353 52 Q HA 0.526 4.866 4.340 0.000 0.000 0.275 52 Q C -2.021 173.549 176.000 -0.717 0.000 1.029 52 Q CA -0.384 55.105 55.803 -0.523 0.000 0.848 52 Q CB 2.395 30.982 28.738 -0.252 0.000 1.390 52 Q HN 0.822 nan 8.270 nan 0.000 0.401 53 S N 1.756 117.302 115.700 -0.255 0.000 2.565 53 S HA 0.466 4.936 4.470 0.000 0.000 0.269 53 S C -0.583 174.041 174.600 0.040 0.000 1.153 53 S CA -0.430 57.730 58.200 -0.067 0.000 0.835 53 S CB 1.092 64.406 63.200 0.190 0.000 1.122 53 S HN 0.700 nan 8.310 nan 0.000 0.462 54 N N 0.918 119.641 118.700 0.039 0.000 2.373 54 N HA 0.121 4.861 4.740 0.000 0.000 0.181 54 N C -0.231 175.358 175.510 0.131 0.000 1.082 54 N CA 0.427 53.494 53.050 0.028 0.000 0.885 54 N CB 0.363 38.844 38.487 -0.010 0.000 0.977 54 N HN 0.464 nan 8.380 nan 0.000 0.462 55 T N 1.024 115.614 114.554 0.060 0.000 2.728 55 T HA 0.077 4.427 4.350 0.000 0.000 0.296 55 T C 1.277 175.956 174.700 -0.035 0.000 0.940 55 T CA -0.293 61.730 62.100 -0.129 0.000 1.013 55 T CB 2.118 70.540 68.868 -0.742 0.000 0.912 55 T HN 0.145 nan 8.240 nan 0.000 0.484 56 E N 3.465 123.571 120.200 -0.157 0.000 2.068 56 E HA -0.235 4.115 4.350 0.000 0.000 0.207 56 E C 2.279 178.761 176.600 -0.196 0.000 1.032 56 E CA 1.894 58.059 56.400 -0.391 0.000 0.839 56 E CB -0.360 28.923 29.700 -0.695 0.000 0.758 56 E HN 0.849 nan 8.360 nan 0.000 0.457 57 G N 0.227 108.900 108.800 -0.212 0.000 2.476 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 57 G C 1.261 176.240 174.900 0.132 0.000 1.164 57 G CA 1.090 46.142 45.100 -0.080 0.000 0.768 57 G HN 0.246 nan 8.290 nan 0.000 0.560 58 F N 0.961 120.902 119.950 -0.014 0.000 2.161 58 F HA 0.039 4.566 4.527 0.000 0.000 0.300 58 F C 2.646 178.448 175.800 0.002 0.000 1.089 58 F CA -0.071 57.950 58.000 0.034 0.000 1.282 58 F CB -1.061 38.038 39.000 0.165 0.000 1.010 58 F HN 0.114 nan 8.300 nan 0.000 0.485 59 I N -0.260 120.454 120.570 0.241 0.000 2.252 59 I HA -0.277 3.893 4.170 0.000 0.000 0.245 59 I C 2.418 178.489 176.117 -0.077 0.000 1.102 59 I CA 1.076 62.447 61.300 0.119 0.000 1.385 59 I CB -0.470 37.645 38.000 0.193 0.000 1.064 59 I HN 0.004 nan 8.210 nan 0.000 0.414 60 I N 0.574 121.079 120.570 -0.107 0.000 2.179 60 I HA -0.314 3.856 4.170 0.000 0.000 0.242 60 I C 2.129 177.987 176.117 -0.432 0.000 1.088 60 I CA 1.382 62.534 61.300 -0.247 0.000 1.357 60 I CB -0.519 37.334 38.000 -0.244 0.000 1.051 60 I HN 0.249 nan 8.210 nan 0.000 0.409 61 D N 0.495 120.714 120.400 -0.301 0.000 2.104 61 D HA -0.233 4.407 4.640 0.000 0.000 0.194 61 D C 2.221 178.369 176.300 -0.254 0.000 0.994 61 D CA 1.341 55.167 54.000 -0.290 0.000 0.830 61 D CB -0.259 40.465 40.800 -0.128 0.000 0.959 61 D HN 0.140 nan 8.370 nan 0.000 0.452 62 R N 0.812 121.121 120.500 -0.320 0.000 2.075 62 R HA -0.003 4.337 4.340 0.000 0.000 0.232 62 R C 2.377 178.532 176.300 -0.242 0.000 1.126 62 R CA 0.763 56.602 56.100 -0.435 0.000 0.963 62 R CB -0.772 28.915 30.300 -1.022 0.000 0.858 62 R HN 0.170 nan 8.270 nan 0.000 0.435 63 I N -0.096 120.371 120.570 -0.173 0.000 2.194 63 I HA -0.374 3.796 4.170 0.000 0.000 0.246 63 I C 2.075 178.236 176.117 0.075 0.000 1.093 63 I CA 1.890 63.161 61.300 -0.048 0.000 1.355 63 I CB -0.449 37.532 38.000 -0.033 0.000 1.046 63 I HN 0.400 nan 8.210 nan 0.000 0.413 64 H N -0.376 118.635 119.070 -0.099 0.000 2.319 64 H HA -0.223 4.333 4.556 0.000 0.000 0.299 64 H C 2.188 177.473 175.328 -0.071 0.000 1.092 64 H CA 1.329 57.331 56.048 -0.075 0.000 1.302 64 H CB 0.026 29.749 29.762 -0.065 0.000 1.373 64 H HN 0.241 nan 8.280 nan 0.000 0.497 65 E N 1.318 121.545 120.200 0.044 0.000 2.204 65 E HA -0.101 4.249 4.350 0.000 0.000 0.195 65 E C 2.150 178.739 176.600 -0.019 0.000 0.990 65 E CA 1.005 57.398 56.400 -0.012 0.000 0.821 65 E CB -0.110 29.553 29.700 -0.062 0.000 0.750 65 E HN 0.435 nan 8.360 nan 0.000 0.477 66 A N 0.383 123.189 122.820 -0.023 0.000 1.929 66 A HA -0.080 4.241 4.320 0.000 0.000 0.216 66 A C 2.076 179.659 177.584 -0.001 0.000 1.176 66 A CA 1.616 53.644 52.037 -0.015 0.000 0.628 66 A CB -0.455 18.532 19.000 -0.021 0.000 0.816 66 A HN 0.161 nan 8.150 nan 0.000 0.444 67 K N 0.649 121.047 120.400 -0.004 0.000 2.009 67 K HA -0.160 4.160 4.320 0.000 0.000 0.210 67 K C 2.085 178.680 176.600 -0.008 0.000 1.049 67 K CA 2.045 58.326 56.287 -0.009 0.000 0.929 67 K CB -0.480 32.000 32.500 -0.033 0.000 0.714 67 K HN 0.384 nan 8.250 nan 0.000 0.440 68 R N 0.117 120.610 120.500 -0.010 0.000 2.211 68 R HA -0.125 4.215 4.340 0.000 0.000 0.240 68 R C 1.342 177.640 176.300 -0.003 0.000 1.144 68 R CA 1.766 57.861 56.100 -0.009 0.000 0.992 68 R CB 0.004 30.299 30.300 -0.008 0.000 0.869 68 R HN 0.418 nan 8.270 nan 0.000 0.462 69 Q N -1.691 118.110 119.800 0.001 0.000 2.247 69 Q HA 0.170 4.510 4.340 0.000 0.000 0.211 69 Q C 0.501 176.509 176.000 0.014 0.000 0.861 69 Q CA 0.385 56.191 55.803 0.006 0.000 0.949 69 Q CB 1.535 30.276 28.738 0.005 0.000 1.115 69 Q HN 0.564 nan 8.270 nan 0.000 0.507 70 G N 0.919 109.729 108.800 0.017 0.000 2.159 70 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 70 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 70 G C 0.259 175.184 174.900 0.041 0.000 0.977 70 G CA 0.015 45.131 45.100 0.027 0.000 0.652 70 G HN 0.228 nan 8.290 nan 0.000 0.531 71 V N 1.005 120.943 119.914 0.040 0.000 2.509 71 V HA 0.377 4.497 4.120 0.000 0.000 0.297 71 V C 1.898 178.040 176.094 0.080 0.000 1.014 71 V CA 1.441 63.776 62.300 0.059 0.000 1.127 71 V CB 0.963 32.816 31.823 0.050 0.000 0.925 71 V HN 0.580 nan 8.190 nan 0.000 0.480 72 G N 4.059 112.930 108.800 0.118 0.000 2.492 72 G HA2 0.071 4.031 3.960 0.000 0.000 0.214 72 G HA3 0.071 4.031 3.960 0.000 0.000 0.214 72 G C -0.047 174.993 174.900 0.233 0.000 1.147 72 G CA 0.327 45.524 45.100 0.162 0.000 0.809 72 G HN 0.500 nan 8.290 nan 0.000 0.533 73 F N -0.655 119.324 119.950 0.048 0.000 2.665 73 F HA 0.576 5.103 4.527 0.000 0.000 0.308 73 F C -1.408 174.423 175.800 0.052 0.000 1.112 73 F CA -1.014 57.001 58.000 0.026 0.000 0.972 73 F CB 2.055 41.042 39.000 -0.022 0.000 1.295 73 F HN -0.147 nan 8.300 nan 0.000 0.440 74 V N 5.211 125.210 119.914 0.142 0.000 2.495 74 V HA 0.591 4.711 4.120 0.000 0.000 0.298 74 V C -0.980 175.315 176.094 0.334 0.000 1.031 74 V CA -0.803 61.618 62.300 0.202 0.000 0.871 74 V CB 1.842 33.709 31.823 0.073 0.000 0.988 74 V HN 0.554 nan 8.190 nan 0.000 0.432 75 V N 6.523 126.625 119.914 0.313 0.000 2.398 75 V HA 0.588 4.708 4.120 0.000 0.000 0.286 75 V C -0.362 175.874 176.094 0.235 0.000 1.026 75 V CA -0.479 61.998 62.300 0.295 0.000 0.868 75 V CB 1.664 33.650 31.823 0.272 0.000 0.982 75 V HN 0.739 nan 8.190 nan 0.000 0.443 76 I N 4.480 125.174 120.570 0.206 0.000 2.607 76 I HA 0.523 4.693 4.170 0.000 0.000 0.290 76 I C -1.023 175.140 176.117 0.077 0.000 1.129 76 I CA -0.361 61.030 61.300 0.151 0.000 1.042 76 I CB 1.995 40.055 38.000 0.100 0.000 1.242 76 I HN 0.596 nan 8.210 nan 0.000 0.421 77 N N 5.982 124.737 118.700 0.092 0.000 2.558 77 N HA 0.435 5.175 4.740 0.000 0.000 0.242 77 N C 0.119 175.624 175.510 -0.008 0.000 0.979 77 N CA -0.142 52.895 53.050 -0.021 0.000 0.931 77 N CB 1.878 40.415 38.487 0.083 0.000 1.122 77 N HN 0.752 nan 8.380 nan 0.000 0.508 78 A N 2.366 125.149 122.820 -0.061 0.000 2.238 78 A HA 0.386 4.706 4.320 0.000 0.000 0.208 78 A C 1.341 178.918 177.584 -0.012 0.000 1.177 78 A CA 0.657 52.704 52.037 0.016 0.000 0.804 78 A CB -0.803 18.227 19.000 0.050 0.000 0.823 78 A HN 0.906 nan 8.150 nan 0.000 0.482 79 G N -0.600 108.181 108.800 -0.032 0.000 2.594 79 G HA2 -0.106 3.854 3.960 0.000 0.000 0.297 79 G HA3 -0.106 3.854 3.960 0.000 0.000 0.297 79 G C 1.415 176.346 174.900 0.052 0.000 1.273 79 G CA 1.290 46.396 45.100 0.009 0.000 0.974 79 G HN 1.489 nan 8.290 nan 0.000 0.552 80 A N -1.764 121.079 122.820 0.038 0.000 1.940 80 A HA -0.136 4.184 4.320 0.000 0.000 0.221 80 A C 2.193 179.896 177.584 0.198 0.000 1.190 80 A CA 2.993 55.125 52.037 0.158 0.000 0.647 80 A CB -0.746 18.258 19.000 0.007 0.000 0.821 80 A HN 1.095 nan 8.150 nan 0.000 0.457 81 Y N 0.904 121.260 120.300 0.094 0.000 2.465 81 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 81 Y C 2.769 178.695 175.900 0.044 0.000 1.150 81 Y CA 0.898 59.037 58.100 0.065 0.000 1.293 81 Y CB -1.805 36.673 38.460 0.031 0.000 0.977 81 Y HN 0.318 nan 8.280 nan 0.000 0.556 82 T N -1.033 113.558 114.554 0.062 0.000 2.737 82 T HA -0.228 4.122 4.350 0.000 0.000 0.269 82 T C 1.149 175.790 174.700 -0.099 0.000 1.040 82 T CA 2.204 64.241 62.100 -0.105 0.000 1.142 82 T CB -0.329 68.310 68.868 -0.381 0.000 0.861 82 T HN 0.590 nan 8.240 nan 0.000 0.456 83 H N -0.307 118.917 119.070 0.258 0.000 2.592 83 H HA 0.209 4.765 4.556 0.000 0.000 0.265 83 H C 2.328 177.838 175.328 0.303 0.000 0.955 83 H CA 1.162 57.331 56.048 0.203 0.000 1.175 83 H CB 0.367 30.265 29.762 0.227 0.000 1.433 83 H HN 0.421 nan 8.280 nan 0.000 0.537 84 T N -3.892 110.931 114.554 0.448 0.000 2.955 84 T HA 0.104 4.454 4.350 0.000 0.000 0.251 84 T C 0.988 175.831 174.700 0.239 0.000 1.002 84 T CA -0.136 62.198 62.100 0.390 0.000 0.970 84 T CB 0.126 69.165 68.868 0.285 0.000 1.091 84 T HN 0.063 nan 8.240 nan 0.000 0.495 85 S N 1.501 117.316 115.700 0.191 0.000 2.464 85 S HA 0.444 4.914 4.470 0.000 0.000 0.313 85 S C 1.026 175.506 174.600 -0.199 0.000 1.078 85 S CA -0.634 57.523 58.200 -0.072 0.000 1.096 85 S CB 0.368 63.502 63.200 -0.110 0.000 1.032 85 S HN 0.249 nan 8.310 nan 0.000 0.498 86 V N 5.303 124.962 119.914 -0.425 0.000 2.809 86 V HA 0.020 4.140 4.120 0.000 0.000 0.256 86 V C 2.546 178.501 176.094 -0.232 0.000 1.080 86 V CA 1.898 63.918 62.300 -0.466 0.000 1.102 86 V CB -1.034 30.452 31.823 -0.561 0.000 0.705 86 V HN 0.854 nan 8.190 nan 0.000 0.475 87 G N 0.445 109.124 108.800 -0.203 0.000 2.421 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 87 G C 1.544 176.368 174.900 -0.127 0.000 1.171 87 G CA 0.992 46.001 45.100 -0.151 0.000 0.775 87 G HN 0.497 nan 8.290 nan 0.000 0.543 88 I N 0.444 120.931 120.570 -0.138 0.000 2.315 88 I HA -0.123 4.047 4.170 0.000 0.000 0.248 88 I C 2.823 178.854 176.117 -0.143 0.000 1.117 88 I CA 1.071 62.297 61.300 -0.124 0.000 1.404 88 I CB -0.240 37.705 38.000 -0.093 0.000 1.071 88 I HN 0.155 nan 8.210 nan 0.000 0.419 89 R N 1.409 121.840 120.500 -0.115 0.000 2.073 89 R HA -0.211 4.129 4.340 0.000 0.000 0.234 89 R C 1.556 177.808 176.300 -0.080 0.000 1.134 89 R CA 2.274 58.317 56.100 -0.095 0.000 0.952 89 R CB -0.352 29.948 30.300 0.000 0.000 0.850 89 R HN 0.237 nan 8.270 nan 0.000 0.433 90 D N 0.521 120.881 120.400 -0.067 0.000 2.263 90 D HA -0.072 4.568 4.640 0.000 0.000 0.208 90 D C 1.639 177.925 176.300 -0.023 0.000 0.971 90 D CA 1.290 55.266 54.000 -0.039 0.000 0.867 90 D CB -0.042 40.734 40.800 -0.040 0.000 0.929 90 D HN 0.444 nan 8.370 nan 0.000 0.492 91 A N 0.201 123.007 122.820 -0.024 0.000 1.872 91 A HA -0.039 4.281 4.320 0.000 0.000 0.214 91 A C 2.240 179.809 177.584 -0.025 0.000 1.187 91 A CA 0.624 52.687 52.037 0.043 0.000 0.614 91 A CB -0.640 18.376 19.000 0.026 0.000 0.826 91 A HN 0.180 nan 8.150 nan 0.000 0.442 92 L N -0.498 120.652 121.223 -0.121 0.000 2.017 92 L HA -0.179 4.162 4.340 0.000 0.000 0.208 92 L C 2.586 179.419 176.870 -0.062 0.000 1.073 92 L CA 1.112 55.848 54.840 -0.174 0.000 0.745 92 L CB -0.582 41.184 42.059 -0.489 0.000 0.894 92 L HN 0.362 nan 8.230 nan 0.000 0.432 93 L N -0.578 120.626 121.223 -0.033 0.000 2.046 93 L HA -0.121 4.219 4.340 0.000 0.000 0.208 93 L C 2.465 179.331 176.870 -0.007 0.000 1.077 93 L CA 1.450 56.297 54.840 0.011 0.000 0.747 93 L CB -0.897 41.176 42.059 0.024 0.000 0.896 93 L HN 0.325 nan 8.230 nan 0.000 0.432 94 G N -1.470 107.313 108.800 -0.028 0.000 2.777 94 G HA2 -0.120 3.840 3.960 0.000 0.000 0.211 94 G HA3 -0.120 3.840 3.960 0.000 0.000 0.211 94 G C 1.517 176.372 174.900 -0.074 0.000 1.149 94 G CA 0.856 45.927 45.100 -0.047 0.000 0.785 94 G HN 0.429 nan 8.290 nan 0.000 0.536 95 T N -3.267 111.245 114.554 -0.069 0.000 3.060 95 T HA 0.467 4.817 4.350 0.000 0.000 0.249 95 T C 1.582 176.263 174.700 -0.032 0.000 1.079 95 T CA 1.039 63.097 62.100 -0.069 0.000 1.013 95 T CB 0.148 68.977 68.868 -0.064 0.000 0.975 95 T HN 1.267 nan 8.240 nan 0.000 0.518 96 A N 0.566 123.377 122.820 -0.015 0.000 2.925 96 A HA -0.107 4.213 4.320 0.000 0.000 0.265 96 A C 0.157 177.748 177.584 0.012 0.000 1.419 96 A CA 0.645 52.687 52.037 0.008 0.000 0.807 96 A CB -2.825 16.181 19.000 0.010 0.000 1.043 96 A HN 0.698 nan 8.150 nan 0.000 0.600 97 I N 0.771 121.339 120.570 -0.003 0.000 2.342 97 I HA 0.374 4.544 4.170 0.000 0.000 0.291 97 I C -1.829 174.251 176.117 -0.062 0.000 1.010 97 I CA -2.229 59.055 61.300 -0.026 0.000 1.308 97 I CB 1.052 39.033 38.000 -0.030 0.000 1.400 97 I HN 0.080 nan 8.210 nan 0.000 0.488 98 P HA 0.220 nan 4.420 nan 0.000 0.272 98 P C -1.041 175.761 177.300 -0.830 0.000 1.223 98 P CA -0.038 62.769 63.100 -0.488 0.000 0.784 98 P CB 0.435 31.706 31.700 -0.715 0.000 0.923 99 F N -0.413 119.046 119.950 -0.818 0.000 2.662 99 F HA 0.756 5.283 4.527 0.000 0.000 0.312 99 F C -1.592 174.088 175.800 -0.201 0.000 1.113 99 F CA -1.430 56.241 58.000 -0.550 0.000 0.951 99 F CB 0.891 39.749 39.000 -0.236 0.000 1.344 99 F HN 0.040 nan 8.300 nan 0.000 0.462 100 I N 1.301 121.955 120.570 0.140 0.000 2.545 100 I HA 0.315 4.485 4.170 0.000 0.000 0.292 100 I C -0.908 175.299 176.117 0.150 0.000 1.040 100 I CA -0.709 60.630 61.300 0.066 0.000 1.068 100 I CB 2.137 40.228 38.000 0.151 0.000 1.251 100 I HN 0.773 nan 8.210 nan 0.000 0.424 101 E N 5.809 126.047 120.200 0.063 0.000 2.130 101 E HA 0.436 4.786 4.350 0.000 0.000 0.284 101 E C -1.490 175.071 176.600 -0.066 0.000 1.018 101 E CA -0.511 55.924 56.400 0.057 0.000 0.817 101 E CB 1.231 30.990 29.700 0.099 0.000 1.078 101 E HN 0.335 nan 8.360 nan 0.000 0.396 102 V N 5.504 125.310 119.914 -0.180 0.000 2.483 102 V HA 0.300 4.421 4.120 0.000 0.000 0.295 102 V C -0.297 175.519 176.094 -0.464 0.000 1.035 102 V CA -0.702 61.416 62.300 -0.302 0.000 0.896 102 V CB 1.513 33.044 31.823 -0.486 0.000 0.986 102 V HN 0.694 nan 8.190 nan 0.000 0.447 103 H N 4.381 123.360 119.070 -0.151 0.000 2.609 103 H HA 0.460 5.016 4.556 0.000 0.000 0.344 103 H C 0.696 175.955 175.328 -0.115 0.000 1.040 103 H CA -0.513 55.473 56.048 -0.103 0.000 1.216 103 H CB 2.428 32.156 29.762 -0.057 0.000 1.529 103 H HN 0.506 nan 8.280 nan 0.000 0.519 104 I N 1.185 121.766 120.570 0.018 0.000 2.252 104 I HA -0.161 4.009 4.170 0.000 0.000 0.245 104 I C 1.405 177.556 176.117 0.057 0.000 1.102 104 I CA 1.152 62.467 61.300 0.025 0.000 1.385 104 I CB 0.051 38.103 38.000 0.086 0.000 1.064 104 I HN 0.492 nan 8.210 nan 0.000 0.414 105 T N -2.065 112.531 114.554 0.070 0.000 2.937 105 T HA 0.196 4.546 4.350 0.000 0.000 0.283 105 T C -0.116 174.600 174.700 0.026 0.000 1.012 105 T CA -0.789 61.341 62.100 0.049 0.000 0.997 105 T CB 1.568 70.462 68.868 0.043 0.000 1.136 105 T HN 0.152 nan 8.240 nan 0.000 0.551 106 N N 0.859 119.563 118.700 0.006 0.000 2.469 106 N HA 0.239 4.979 4.740 0.000 0.000 0.239 106 N C 1.506 176.964 175.510 -0.087 0.000 1.053 106 N CA -0.618 52.422 53.050 -0.017 0.000 0.937 106 N CB 0.879 39.379 38.487 0.022 0.000 1.163 106 N HN 0.606 nan 8.380 nan 0.000 0.509 107 V N 1.785 121.561 119.914 -0.229 0.000 2.720 107 V HA -0.185 3.935 4.120 0.000 0.000 0.256 107 V C 1.576 177.521 176.094 -0.249 0.000 1.082 107 V CA 1.189 63.305 62.300 -0.307 0.000 1.101 107 V CB -0.831 30.697 31.823 -0.492 0.000 0.693 107 V HN 0.757 nan 8.190 nan 0.000 0.479 108 H N 0.416 119.471 119.070 -0.026 0.000 2.545 108 H HA -0.007 4.549 4.556 0.000 0.000 0.282 108 H C 2.103 177.457 175.328 0.043 0.000 1.020 108 H CA 1.708 57.715 56.048 -0.069 0.000 1.243 108 H CB 0.039 29.671 29.762 -0.217 0.000 1.377 108 H HN 0.582 nan 8.280 nan 0.000 0.581 109 Q N 0.101 119.950 119.800 0.081 0.000 2.425 109 Q HA 0.069 4.410 4.340 0.000 0.000 0.204 109 Q C 0.820 176.833 176.000 0.021 0.000 0.933 109 Q CA 0.106 55.940 55.803 0.051 0.000 0.939 109 Q CB 0.633 29.380 28.738 0.015 0.000 1.044 109 Q HN 0.336 nan 8.270 nan 0.000 0.513 110 R N -0.153 120.337 120.500 -0.017 0.000 2.751 110 R HA 0.234 4.574 4.340 0.000 0.000 0.217 110 R C -0.421 175.697 176.300 -0.303 0.000 1.436 110 R CA -0.772 55.235 56.100 -0.156 0.000 1.006 110 R CB 0.457 30.625 30.300 -0.219 0.000 2.065 110 R HN -0.037 nan 8.270 nan 0.000 0.525 111 E N 1.706 121.615 120.200 -0.484 0.000 2.452 111 E HA -0.042 4.309 4.350 0.000 0.000 0.261 111 E C -1.860 174.180 176.600 -0.934 0.000 0.987 111 E CA -0.654 55.374 56.400 -0.621 0.000 0.926 111 E CB 0.251 29.467 29.700 -0.806 0.000 0.934 111 E HN 0.248 nan 8.360 nan 0.000 0.452 112 P HA -0.258 nan 4.420 nan 0.000 0.217 112 P C 0.940 177.905 177.300 -0.559 0.000 1.158 112 P CA 1.420 64.131 63.100 -0.648 0.000 0.887 112 P CB -0.106 31.479 31.700 -0.192 0.000 0.792 113 F N -0.688 119.081 119.950 -0.301 0.000 2.373 113 F HA -0.104 4.423 4.527 0.000 0.000 0.300 113 F C 1.655 177.249 175.800 -0.343 0.000 1.080 113 F CA 0.968 58.824 58.000 -0.240 0.000 1.417 113 F CB -1.237 37.657 39.000 -0.176 0.000 1.070 113 F HN -0.182 nan 8.300 nan 0.000 0.546 114 R N -0.265 119.633 120.500 -1.003 0.000 2.297 114 R HA 0.073 4.413 4.340 0.000 0.000 0.197 114 R C 1.324 177.459 176.300 -0.276 0.000 0.943 114 R CA 0.650 56.193 56.100 -0.928 0.000 1.038 114 R CB -0.631 29.096 30.300 -0.955 0.000 0.957 114 R HN 0.554 nan 8.270 nan 0.000 0.484 115 H N -0.289 118.657 119.070 -0.207 0.000 2.502 115 H HA 0.026 4.582 4.556 0.000 0.000 0.283 115 H C 0.316 175.658 175.328 0.023 0.000 1.015 115 H CA -0.012 55.991 56.048 -0.076 0.000 1.298 115 H CB 0.343 30.105 29.762 -0.000 0.000 1.411 115 H HN -0.066 nan 8.280 nan 0.000 0.556 116 Q N 1.163 121.051 119.800 0.146 0.000 2.286 116 Q HA 0.206 4.546 4.340 0.000 0.000 0.257 116 Q C -0.535 175.527 176.000 0.104 0.000 0.941 116 Q CA -0.203 55.646 55.803 0.076 0.000 0.912 116 Q CB 1.649 30.389 28.738 0.003 0.000 1.192 116 Q HN 0.118 nan 8.270 nan 0.000 0.410 117 S N 2.127 117.824 115.700 -0.004 0.000 2.521 117 S HA 0.400 4.870 4.470 0.000 0.000 0.295 117 S C -0.646 173.903 174.600 -0.085 0.000 1.098 117 S CA -0.562 57.627 58.200 -0.019 0.000 0.999 117 S CB 0.487 63.725 63.200 0.064 0.000 1.034 117 S HN 0.623 nan 8.310 nan 0.000 0.483 118 Y N 3.725 124.074 120.300 0.082 0.000 2.502 118 Y HA 0.333 4.883 4.550 -0.000 0.000 0.295 118 Y C 1.172 177.130 175.900 0.096 0.000 1.193 118 Y CA 0.340 58.487 58.100 0.079 0.000 1.295 118 Y CB -0.048 38.445 38.460 0.056 0.000 1.059 118 Y HN 0.559 nan 8.280 nan 0.000 0.514 119 L N -2.767 118.603 121.223 0.246 0.000 2.526 119 L HA 0.008 4.348 4.340 0.000 0.000 0.210 119 L C 2.184 179.217 176.870 0.272 0.000 1.048 119 L CA 0.420 55.452 54.840 0.320 0.000 0.852 119 L CB -0.458 41.815 42.059 0.357 0.000 1.128 119 L HN -0.121 nan 8.230 nan 0.000 0.482 120 S N 1.106 116.907 115.700 0.168 0.000 2.381 120 S HA -0.259 4.211 4.470 0.000 0.000 0.230 120 S C 1.544 176.176 174.600 0.053 0.000 1.052 120 S CA 2.028 60.282 58.200 0.091 0.000 1.068 120 S CB -0.645 62.606 63.200 0.085 0.000 0.918 120 S HN 0.639 nan 8.310 nan 0.000 0.448 121 D N 0.514 120.963 120.400 0.081 0.000 2.348 121 D HA -0.108 4.532 4.640 0.000 0.000 0.216 121 D C 1.244 177.575 176.300 0.051 0.000 0.970 121 D CA 0.752 54.786 54.000 0.057 0.000 0.889 121 D CB -0.047 40.793 40.800 0.067 0.000 0.912 121 D HN 0.282 nan 8.370 nan 0.000 0.524 122 K N 0.128 120.580 120.400 0.087 0.000 2.373 122 K HA 0.309 4.629 4.320 0.000 0.000 0.200 122 K C 0.750 177.247 176.600 -0.173 0.000 1.054 122 K CA -0.140 56.193 56.287 0.076 0.000 1.065 122 K CB 1.287 33.927 32.500 0.233 0.000 0.886 122 K HN 0.135 nan 8.250 nan 0.000 0.546 123 A N 1.008 123.572 122.820 -0.426 0.000 2.406 123 A HA 0.171 4.491 4.320 0.000 0.000 0.243 123 A C 1.658 178.938 177.584 -0.507 0.000 1.082 123 A CA -0.235 51.195 52.037 -1.012 0.000 0.786 123 A CB 0.474 19.036 19.000 -0.730 0.000 1.029 123 A HN -0.078 nan 8.150 nan 0.000 0.495 124 V N 0.607 120.224 119.914 -0.496 0.000 2.407 124 V HA 0.130 4.250 4.120 0.000 0.000 0.248 124 V C 1.248 177.246 176.094 -0.161 0.000 1.055 124 V CA 2.314 64.506 62.300 -0.181 0.000 1.049 124 V CB -1.161 30.654 31.823 -0.012 0.000 0.662 124 V HN 1.244 nan 8.190 nan 0.000 0.455 125 A N -1.490 121.201 122.820 -0.216 0.000 2.608 125 A HA 0.683 5.003 4.320 0.000 0.000 0.292 125 A C -1.488 176.010 177.584 -0.143 0.000 1.066 125 A CA -0.408 51.515 52.037 -0.190 0.000 0.676 125 A CB 1.731 20.563 19.000 -0.280 0.000 1.277 125 A HN 0.010 nan 8.150 nan 0.000 0.413 126 V N 1.195 121.056 119.914 -0.088 0.000 2.444 126 V HA 0.544 4.664 4.120 0.000 0.000 0.294 126 V C -0.677 175.402 176.094 -0.026 0.000 1.022 126 V CA -0.139 62.149 62.300 -0.020 0.000 0.850 126 V CB 1.194 33.044 31.823 0.046 0.000 0.992 126 V HN 0.654 nan 8.190 nan 0.000 0.426 127 I N 5.264 125.814 120.570 -0.033 0.000 2.389 127 I HA 0.628 4.798 4.170 0.000 0.000 0.288 127 I C -0.261 175.859 176.117 0.004 0.000 0.999 127 I CA -0.294 60.977 61.300 -0.050 0.000 1.129 127 I CB 1.538 39.468 38.000 -0.116 0.000 1.288 127 I HN 0.861 nan 8.210 nan 0.000 0.444 128 C N 3.187 122.510 119.300 0.038 0.000 2.608 128 C HA 0.889 5.349 4.460 0.000 0.000 0.325 128 C C 0.698 175.715 174.990 0.045 0.000 1.147 128 C CA 0.067 59.126 59.018 0.068 0.000 1.359 128 C CB 0.778 28.587 27.740 0.114 0.000 1.912 128 C HN 1.186 nan 8.230 nan 0.000 0.466 129 G N 2.379 111.203 108.800 0.040 0.000 2.148 129 G HA2 -0.144 3.816 3.960 0.000 0.000 0.203 129 G HA3 -0.144 3.816 3.960 0.000 0.000 0.203 129 G C -0.159 174.769 174.900 0.046 0.000 0.993 129 G CA 0.288 45.412 45.100 0.040 0.000 0.661 129 G HN 1.322 nan 8.290 nan 0.000 0.518 130 L N 1.207 122.453 121.223 0.040 0.000 2.700 130 L HA 0.577 4.917 4.340 0.000 0.000 0.234 130 L C 1.775 178.713 176.870 0.115 0.000 1.156 130 L CA 1.535 56.418 54.840 0.072 0.000 0.946 130 L CB -0.391 41.682 42.059 0.023 0.000 1.216 130 L HN 1.497 nan 8.230 nan 0.000 0.493 131 G N -0.729 108.122 108.800 0.085 0.000 2.575 131 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 131 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 131 G C 0.829 175.805 174.900 0.127 0.000 1.264 131 G CA -0.124 45.041 45.100 0.107 0.000 0.935 131 G HN -0.054 nan 8.290 nan 0.000 0.568 132 V N 0.264 120.291 119.914 0.188 0.000 2.667 132 V HA -0.060 4.060 4.120 0.000 0.000 0.252 132 V C 2.214 178.498 176.094 0.317 0.000 1.065 132 V CA 2.469 64.938 62.300 0.281 0.000 1.083 132 V CB -0.768 31.196 31.823 0.234 0.000 0.692 132 V HN 0.627 nan 8.190 nan 0.000 0.468 133 Y N 2.218 122.580 120.300 0.102 0.000 2.241 133 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 133 Y C 2.230 178.168 175.900 0.064 0.000 1.166 133 Y CA 1.114 59.262 58.100 0.080 0.000 1.203 133 Y CB -0.976 37.513 38.460 0.049 0.000 0.977 133 Y HN 0.235 nan 8.280 nan 0.000 0.529 134 G N -0.727 108.063 108.800 -0.016 0.000 2.556 134 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 134 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 134 G C 1.475 176.257 174.900 -0.196 0.000 1.156 134 G CA 1.503 46.483 45.100 -0.199 0.000 0.766 134 G HN 0.511 nan 8.290 nan 0.000 0.583 135 Y N 1.131 121.416 120.300 -0.026 0.000 2.145 135 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 135 Y C 3.374 179.258 175.900 -0.027 0.000 1.145 135 Y CA 1.609 59.703 58.100 -0.009 0.000 1.148 135 Y CB -0.928 37.547 38.460 0.025 0.000 0.981 135 Y HN 0.137 nan 8.280 nan 0.000 0.507 136 T N 0.069 114.716 114.554 0.155 0.000 2.635 136 T HA -0.306 4.044 4.350 0.000 0.000 0.267 136 T C 2.235 176.911 174.700 -0.040 0.000 1.040 136 T CA 1.637 63.794 62.100 0.095 0.000 1.156 136 T CB -0.792 68.214 68.868 0.230 0.000 0.863 136 T HN 0.463 nan 8.240 nan 0.000 0.430 137 A N 1.548 124.203 122.820 -0.275 0.000 1.902 137 A HA 0.138 4.458 4.320 0.000 0.000 0.217 137 A C 2.707 180.228 177.584 -0.105 0.000 1.181 137 A CA 1.946 53.812 52.037 -0.286 0.000 0.623 137 A CB -1.249 17.451 19.000 -0.500 0.000 0.818 137 A HN 0.527 nan 8.150 nan 0.000 0.443 138 A N -0.216 122.551 122.820 -0.088 0.000 1.948 138 A HA -0.157 4.163 4.320 0.000 0.000 0.220 138 A C 2.119 179.708 177.584 0.008 0.000 1.177 138 A CA 1.794 53.821 52.037 -0.016 0.000 0.636 138 A CB -0.558 18.454 19.000 0.021 0.000 0.815 138 A HN 0.540 nan 8.150 nan 0.000 0.449 139 I N -1.505 119.074 120.570 0.015 0.000 2.400 139 I HA -0.090 4.080 4.170 0.000 0.000 0.248 139 I C 2.398 178.498 176.117 -0.028 0.000 1.109 139 I CA 0.640 61.941 61.300 0.000 0.000 1.425 139 I CB -0.417 37.611 38.000 0.046 0.000 1.094 139 I HN 0.222 nan 8.210 nan 0.000 0.425 140 E N 0.709 120.910 120.200 0.002 0.000 2.114 140 E HA -0.290 4.060 4.350 0.000 0.000 0.199 140 E C 1.943 178.532 176.600 -0.018 0.000 1.008 140 E CA 1.770 58.172 56.400 0.004 0.000 0.810 140 E CB -0.421 29.299 29.700 0.034 0.000 0.739 140 E HN 0.551 nan 8.360 nan 0.000 0.456 141 Y N 0.525 120.743 120.300 -0.137 0.000 2.184 141 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 141 Y C 2.218 177.933 175.900 -0.308 0.000 1.129 141 Y CA 1.538 59.540 58.100 -0.163 0.000 1.144 141 Y CB -0.416 37.956 38.460 -0.145 0.000 0.995 141 Y HN 0.019 nan 8.280 nan 0.000 0.513 142 A N 0.993 123.571 122.820 -0.403 0.000 1.869 142 A HA -0.256 4.064 4.320 0.000 0.000 0.218 142 A C 2.186 179.472 177.584 -0.497 0.000 1.203 142 A CA 2.260 53.761 52.037 -0.894 0.000 0.638 142 A CB -1.430 17.182 19.000 -0.646 0.000 0.831 142 A HN 0.561 nan 8.150 nan 0.000 0.450 143 L N -1.022 120.052 121.223 -0.249 0.000 2.447 143 L HA -0.158 4.182 4.340 0.000 0.000 0.225 143 L C 0.844 177.641 176.870 -0.122 0.000 1.148 143 L CA 1.100 55.861 54.840 -0.131 0.000 0.808 143 L CB -0.619 41.398 42.059 -0.070 0.000 0.928 143 L HN 0.461 nan 8.230 nan 0.000 0.448 144 N N -1.600 116.986 118.700 -0.190 0.000 2.389 144 N HA 0.090 4.830 4.740 0.000 0.000 0.260 144 N C -0.797 174.616 175.510 -0.161 0.000 1.191 144 N CA -0.244 52.707 53.050 -0.165 0.000 0.885 144 N CB 0.471 38.848 38.487 -0.184 0.000 1.162 144 N HN 0.125 nan 8.380 nan 0.000 0.512 145 Y N 0.782 120.918 120.300 -0.272 0.000 2.429 145 Y HA 0.364 4.914 4.550 0.000 0.000 0.342 145 Y C -0.139 175.724 175.900 -0.063 0.000 1.004 145 Y CA -0.950 57.025 58.100 -0.208 0.000 1.075 145 Y CB 1.068 39.390 38.460 -0.230 0.000 1.214 145 Y HN -0.011 nan 8.280 nan 0.000 0.455 146 Q N 4.983 124.517 119.800 -0.443 0.000 2.312 146 Q HA 0.374 4.714 4.340 0.000 0.000 0.236 146 Q C -0.462 175.455 176.000 -0.138 0.000 0.965 146 Q CA -0.319 55.329 55.803 -0.260 0.000 0.894 146 Q CB 0.665 29.235 28.738 -0.279 0.000 1.225 146 Q HN 0.891 nan 8.270 nan 0.000 0.478 147 L N 0.000 121.197 121.223 -0.043 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.848 54.840 0.013 0.000 0.813 147 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502