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_V DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.897 176.870 0.044 0.000 1.165 0 L CA 0.000 54.845 54.840 0.009 0.000 0.813 0 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 1 V N 2.915 122.876 119.914 0.080 0.000 2.999 1 V HA 0.101 4.221 4.120 0.000 0.000 0.307 1 V C 0.732 176.857 176.094 0.051 0.000 1.084 1 V CA 0.467 62.828 62.300 0.101 0.000 1.155 1 V CB 1.208 33.124 31.823 0.154 0.000 0.975 1 V HN 0.781 nan 8.190 nan 0.000 0.490 2 K N 2.130 122.564 120.400 0.057 0.000 2.504 2 K HA 0.228 4.549 4.320 0.000 0.000 0.203 2 K C 0.362 176.987 176.600 0.042 0.000 1.350 2 K CA 0.022 56.331 56.287 0.037 0.000 0.953 2 K CB 0.205 32.724 32.500 0.032 0.000 1.243 2 K HN 0.414 nan 8.250 nan 0.000 0.534 3 K N 1.998 122.433 120.400 0.059 0.000 2.334 3 K HA 0.334 4.654 4.320 0.000 0.000 0.265 3 K C -1.053 175.600 176.600 0.087 0.000 1.039 3 K CA -0.242 56.081 56.287 0.060 0.000 0.920 3 K CB 0.972 33.504 32.500 0.052 0.000 1.160 3 K HN -0.261 nan 8.250 nan 0.000 0.451 4 V N 4.953 124.917 119.914 0.084 0.000 2.532 4 V HA 0.457 4.578 4.120 0.000 0.000 0.295 4 V C -0.783 175.374 176.094 0.104 0.000 1.041 4 V CA -1.051 61.320 62.300 0.118 0.000 0.926 4 V CB 1.472 33.350 31.823 0.093 0.000 0.992 4 V HN 0.605 nan 8.190 nan 0.000 0.457 5 L N 5.172 126.470 121.223 0.124 0.000 2.325 5 L HA 0.629 4.969 4.340 0.000 0.000 0.281 5 L C -0.889 176.057 176.870 0.128 0.000 1.004 5 L CA -0.399 54.502 54.840 0.102 0.000 0.823 5 L CB 1.418 43.519 42.059 0.069 0.000 1.236 5 L HN 0.592 nan 8.230 nan 0.000 0.415 6 L N 6.696 127.992 121.223 0.120 0.000 2.265 6 L HA 0.562 4.902 4.340 0.000 0.000 0.288 6 L C -0.813 176.145 176.870 0.147 0.000 1.058 6 L CA 0.273 55.193 54.840 0.133 0.000 0.809 6 L CB 0.524 42.636 42.059 0.088 0.000 1.179 6 L HN 0.548 nan 8.230 nan 0.000 0.429 7 I N 5.016 125.682 120.570 0.160 0.000 2.436 7 I HA 0.363 4.533 4.170 0.000 0.000 0.289 7 I C -0.625 175.583 176.117 0.152 0.000 1.010 7 I CA -0.607 60.804 61.300 0.185 0.000 1.098 7 I CB 1.800 39.896 38.000 0.160 0.000 1.266 7 I HN 0.629 nan 8.210 nan 0.000 0.434 8 N N 2.995 121.764 118.700 0.115 0.000 2.321 8 N HA 0.563 5.303 4.740 0.000 0.000 0.299 8 N C 0.103 175.639 175.510 0.045 0.000 1.048 8 N CA -0.355 52.740 53.050 0.076 0.000 0.836 8 N CB 2.160 40.663 38.487 0.027 0.000 1.269 8 N HN 0.717 nan 8.380 nan 0.000 0.486 9 G N 1.022 109.841 108.800 0.032 0.000 2.509 9 G HA2 0.362 4.322 3.960 0.000 0.000 0.269 9 G HA3 0.362 4.322 3.960 0.000 0.000 0.269 9 G C -2.443 172.401 174.900 -0.093 0.000 1.416 9 G CA -0.927 44.170 45.100 -0.004 0.000 1.052 9 G HN 0.313 nan 8.290 nan 0.000 0.542 10 P HA 0.045 nan 4.420 nan 0.000 0.269 10 P C -0.134 177.080 177.300 -0.143 0.000 1.215 10 P CA 0.142 63.099 63.100 -0.239 0.000 0.780 10 P CB 0.701 32.103 31.700 -0.496 0.000 0.898 11 N N -0.489 118.156 118.700 -0.092 0.000 2.946 11 N HA -0.200 4.540 4.740 0.000 0.000 0.223 11 N C 1.223 176.717 175.510 -0.027 0.000 0.850 11 N CA 1.218 54.239 53.050 -0.049 0.000 1.057 11 N CB -1.888 36.575 38.487 -0.039 0.000 1.020 11 N HN 0.360 nan 8.380 nan 0.000 0.616 12 L N 2.249 123.454 121.223 -0.030 0.000 2.083 12 L HA -0.142 4.198 4.340 0.000 0.000 0.209 12 L C 2.206 179.064 176.870 -0.020 0.000 1.083 12 L CA 1.828 56.664 54.840 -0.007 0.000 0.752 12 L CB -0.477 41.587 42.059 0.008 0.000 0.899 12 L HN 0.393 nan 8.230 nan 0.000 0.433 13 N N 0.725 119.402 118.700 -0.039 0.000 2.405 13 N HA -0.251 4.489 4.740 0.000 0.000 0.189 13 N C 1.429 176.925 175.510 -0.024 0.000 1.021 13 N CA 1.485 54.510 53.050 -0.041 0.000 0.891 13 N CB -0.506 37.952 38.487 -0.048 0.000 0.955 13 N HN 0.440 nan 8.380 nan 0.000 0.443 14 L N 0.930 122.146 121.223 -0.013 0.000 2.592 14 L HA 0.244 4.584 4.340 0.000 0.000 0.227 14 L C 0.682 177.557 176.870 0.008 0.000 1.127 14 L CA -0.291 54.547 54.840 -0.002 0.000 0.884 14 L CB -0.140 41.921 42.059 0.003 0.000 1.065 14 L HN 0.164 nan 8.230 nan 0.000 0.457 15 L N -1.029 120.199 121.223 0.008 0.000 2.349 15 L HA 0.637 4.977 4.340 0.000 0.000 0.275 15 L C 0.062 176.932 176.870 -0.001 0.000 1.115 15 L CA -0.102 54.747 54.840 0.015 0.000 0.820 15 L CB 0.525 42.600 42.059 0.027 0.000 1.135 15 L HN -0.031 nan 8.230 nan 0.000 0.445 16 G N 1.609 110.407 108.800 -0.004 0.000 2.728 16 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 16 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 16 G C 0.288 175.192 174.900 0.007 0.000 1.401 16 G CA -0.183 44.922 45.100 0.008 0.000 1.007 16 G HN 0.775 nan 8.290 nan 0.000 0.527 17 T N 0.969 115.540 114.554 0.029 0.000 3.000 17 T HA 0.195 4.545 4.350 0.000 0.000 0.248 17 T C 1.396 176.126 174.700 0.050 0.000 1.034 17 T CA -0.083 62.033 62.100 0.026 0.000 1.060 17 T CB 0.461 69.340 68.868 0.019 0.000 0.983 17 T HN 0.402 nan 8.240 nan 0.000 0.482 24 G N 0.162 108.774 108.800 -0.313 0.000 2.489 24 G HA2 0.387 4.347 3.960 0.000 0.000 0.327 24 G HA3 0.387 4.347 3.960 0.000 0.000 0.327 24 G C 0.553 175.333 174.900 -0.201 0.000 1.189 24 G CA -0.305 44.595 45.100 -0.335 0.000 0.962 24 G HN 0.482 nan 8.290 nan 0.000 0.486 25 T N -1.723 112.732 114.554 -0.165 0.000 3.541 25 T HA 0.045 4.395 4.350 0.000 0.000 0.255 25 T C 0.653 175.317 174.700 -0.060 0.000 1.158 25 T CA 0.281 62.322 62.100 -0.099 0.000 1.000 25 T CB -0.940 67.881 68.868 -0.079 0.000 1.008 25 T HN 0.274 nan 8.240 nan 0.000 0.568 26 T N 3.198 117.722 114.554 -0.050 0.000 2.761 26 T HA 0.449 4.799 4.350 0.000 0.000 0.296 26 T C 0.538 175.224 174.700 -0.024 0.000 0.934 26 T CA -0.601 61.483 62.100 -0.027 0.000 1.091 26 T CB 1.009 69.874 68.868 -0.006 0.000 0.896 26 T HN 0.616 nan 8.240 nan 0.000 0.515 27 S N 3.169 118.851 115.700 -0.030 0.000 2.722 27 S HA 0.419 4.889 4.470 0.000 0.000 0.292 27 S C 1.257 175.827 174.600 -0.049 0.000 1.135 27 S CA -0.991 57.189 58.200 -0.033 0.000 1.003 27 S CB 0.883 64.064 63.200 -0.032 0.000 1.067 27 S HN 0.461 nan 8.310 nan 0.000 0.546 28 L N 1.882 123.074 121.223 -0.053 0.000 2.012 28 L HA -0.042 4.298 4.340 0.000 0.000 0.210 28 L C 2.615 179.431 176.870 -0.089 0.000 1.073 28 L CA 2.584 57.375 54.840 -0.082 0.000 0.748 28 L CB -1.438 40.578 42.059 -0.071 0.000 0.891 28 L HN 0.955 nan 8.230 nan 0.000 0.431 29 S N -0.736 114.926 115.700 -0.063 0.000 2.374 29 S HA -0.248 4.222 4.470 0.000 0.000 0.227 29 S C 1.721 176.285 174.600 -0.059 0.000 1.037 29 S CA 1.753 59.919 58.200 -0.056 0.000 1.024 29 S CB -0.545 62.631 63.200 -0.040 0.000 0.861 29 S HN 0.660 nan 8.310 nan 0.000 0.456 30 D N 1.069 121.435 120.400 -0.057 0.000 2.117 30 D HA -0.043 4.597 4.640 0.000 0.000 0.197 30 D C 1.904 178.165 176.300 -0.064 0.000 0.987 30 D CA 1.232 55.203 54.000 -0.048 0.000 0.829 30 D CB -0.426 40.352 40.800 -0.036 0.000 0.961 30 D HN 0.496 nan 8.370 nan 0.000 0.460 31 I N 1.254 121.757 120.570 -0.112 0.000 2.179 31 I HA -0.223 3.947 4.170 0.000 0.000 0.242 31 I C 2.266 178.277 176.117 -0.177 0.000 1.088 31 I CA 1.057 62.240 61.300 -0.194 0.000 1.357 31 I CB -0.367 37.398 38.000 -0.392 0.000 1.051 31 I HN 0.003 nan 8.210 nan 0.000 0.409 32 E N 0.630 120.740 120.200 -0.149 0.000 2.038 32 E HA -0.265 4.085 4.350 0.000 0.000 0.195 32 E C 2.233 178.801 176.600 -0.053 0.000 1.000 32 E CA 1.133 57.477 56.400 -0.094 0.000 0.803 32 E CB -0.240 29.419 29.700 -0.070 0.000 0.750 32 E HN 0.468 nan 8.360 nan 0.000 0.448 33 Q N 0.527 120.300 119.800 -0.045 0.000 1.975 33 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 33 Q C 2.371 178.362 176.000 -0.015 0.000 0.990 33 Q CA 1.663 57.451 55.803 -0.024 0.000 0.845 33 Q CB -0.963 27.762 28.738 -0.020 0.000 0.913 33 Q HN 0.313 nan 8.270 nan 0.000 0.420 34 A N 1.209 124.020 122.820 -0.015 0.000 1.923 34 A HA -0.317 4.004 4.320 0.000 0.000 0.222 34 A C 2.318 179.907 177.584 0.008 0.000 1.258 34 A CA 3.222 55.261 52.037 0.003 0.000 0.670 34 A CB -1.144 17.862 19.000 0.010 0.000 0.834 34 A HN 0.465 nan 8.150 nan 0.000 0.470 35 A N -0.667 122.150 122.820 -0.005 0.000 1.845 35 A HA -0.089 4.231 4.320 0.000 0.000 0.215 35 A C 2.129 179.721 177.584 0.013 0.000 1.195 35 A CA 1.666 53.708 52.037 0.008 0.000 0.616 35 A CB -0.754 18.244 19.000 -0.003 0.000 0.832 35 A HN 0.510 nan 8.150 nan 0.000 0.443 36 I N -0.540 120.033 120.570 0.006 0.000 2.143 36 I HA -0.328 3.842 4.170 0.000 0.000 0.245 36 I C 2.572 178.695 176.117 0.011 0.000 1.068 36 I CA 2.167 63.473 61.300 0.010 0.000 1.326 36 I CB -0.186 37.818 38.000 0.006 0.000 1.028 36 I HN 0.447 nan 8.210 nan 0.000 0.412 37 E N 0.192 120.397 120.200 0.009 0.000 2.028 37 E HA -0.264 4.086 4.350 0.000 0.000 0.190 37 E C 2.114 178.723 176.600 0.014 0.000 0.984 37 E CA 1.343 57.749 56.400 0.011 0.000 0.800 37 E CB -0.249 29.457 29.700 0.010 0.000 0.758 37 E HN 0.403 nan 8.360 nan 0.000 0.448 38 Q N -0.165 119.646 119.800 0.019 0.000 2.142 38 Q HA -0.329 4.011 4.340 0.000 0.000 0.213 38 Q C 2.004 178.014 176.000 0.016 0.000 1.004 38 Q CA 2.369 58.185 55.803 0.022 0.000 0.883 38 Q CB -0.372 28.383 28.738 0.028 0.000 0.939 38 Q HN 0.341 nan 8.270 nan 0.000 0.413 39 A N 0.534 123.363 122.820 0.014 0.000 1.877 39 A HA -0.225 4.095 4.320 0.000 0.000 0.216 39 A C 1.959 179.549 177.584 0.010 0.000 1.186 39 A CA 1.762 53.806 52.037 0.011 0.000 0.620 39 A CB -0.504 18.504 19.000 0.014 0.000 0.822 39 A HN 0.406 nan 8.150 nan 0.000 0.443 40 K N -0.427 119.980 120.400 0.011 0.000 2.000 40 K HA -0.154 4.166 4.320 0.000 0.000 0.218 40 K C 1.811 178.416 176.600 0.008 0.000 1.053 40 K CA 1.737 58.029 56.287 0.009 0.000 0.946 40 K CB -0.562 31.943 32.500 0.009 0.000 0.723 40 K HN 0.433 nan 8.250 nan 0.000 0.446 41 L N 1.158 122.387 121.223 0.009 0.000 2.270 41 L HA -0.249 4.091 4.340 0.000 0.000 0.217 41 L C 2.046 178.921 176.870 0.007 0.000 1.107 41 L CA 1.010 55.856 54.840 0.009 0.000 0.772 41 L CB -0.340 41.726 42.059 0.012 0.000 0.902 41 L HN 0.209 nan 8.230 nan 0.000 0.439 42 K N -0.550 119.854 120.400 0.006 0.000 2.209 42 K HA -0.172 4.148 4.320 0.000 0.000 0.204 42 K C 1.295 177.896 176.600 0.002 0.000 1.048 42 K CA 0.745 57.034 56.287 0.002 0.000 0.940 42 K CB -0.369 32.130 32.500 -0.001 0.000 0.729 42 K HN 0.289 nan 8.250 nan 0.000 0.451 43 N N 0.235 118.937 118.700 0.003 0.000 2.896 43 N HA -0.177 4.564 4.740 0.000 0.000 0.198 43 N C -0.322 175.189 175.510 0.003 0.000 1.061 43 N CA 1.439 54.491 53.050 0.003 0.000 1.096 43 N CB -1.611 36.878 38.487 0.003 0.000 0.963 43 N HN 0.413 nan 8.380 nan 0.000 0.570 44 N N 1.444 120.145 118.700 0.002 0.000 2.455 44 N HA 0.187 4.927 4.740 0.000 0.000 0.258 44 N C -0.898 174.615 175.510 0.005 0.000 1.158 44 N CA 0.641 53.693 53.050 0.002 0.000 0.893 44 N CB -0.517 37.970 38.487 0.000 0.000 1.173 44 N HN 0.206 nan 8.380 nan 0.000 0.503 45 D N -1.214 119.189 120.400 0.006 0.000 2.686 45 D HA -0.180 4.460 4.640 0.000 0.000 0.235 45 D C -0.765 175.541 176.300 0.011 0.000 1.160 45 D CA 0.800 54.805 54.000 0.009 0.000 0.645 45 D CB -1.957 38.849 40.800 0.009 0.000 1.039 45 D HN 0.384 nan 8.370 nan 0.000 0.423 46 S N 0.099 115.804 115.700 0.010 0.000 2.624 46 S HA 0.474 4.944 4.470 0.000 0.000 0.263 46 S C 0.393 175.003 174.600 0.015 0.000 1.287 46 S CA -0.598 57.609 58.200 0.012 0.000 0.990 46 S CB 2.200 65.404 63.200 0.006 0.000 0.950 46 S HN 0.413 nan 8.310 nan 0.000 0.561 47 E N 0.229 120.441 120.200 0.020 0.000 2.388 47 E HA 0.382 4.732 4.350 0.000 0.000 0.289 47 E C -2.151 174.468 176.600 0.030 0.000 0.944 47 E CA -0.439 55.974 56.400 0.023 0.000 0.792 47 E CB 1.366 31.080 29.700 0.023 0.000 1.239 47 E HN 0.347 nan 8.360 nan 0.000 0.412 48 V N 5.610 125.542 119.914 0.030 0.000 2.370 48 V HA 0.372 4.492 4.120 0.000 0.000 0.283 48 V C 0.114 176.232 176.094 0.041 0.000 1.023 48 V CA -0.548 61.775 62.300 0.040 0.000 0.857 48 V CB 1.151 32.996 31.823 0.038 0.000 0.985 48 V HN 0.593 nan 8.190 nan 0.000 0.443 49 L N 6.002 127.256 121.223 0.050 0.000 2.399 49 L HA 0.716 5.057 4.340 0.000 0.000 0.266 49 L C -0.038 176.875 176.870 0.072 0.000 1.114 49 L CA -0.696 54.177 54.840 0.054 0.000 0.804 49 L CB 1.558 43.647 42.059 0.049 0.000 1.146 49 L HN 0.553 nan 8.230 nan 0.000 0.451 50 V N -0.440 119.523 119.914 0.082 0.000 2.864 50 V HA 0.715 4.835 4.120 0.000 0.000 0.314 50 V C -1.154 175.060 176.094 0.200 0.000 1.073 50 V CA -0.665 61.696 62.300 0.102 0.000 0.956 50 V CB 2.094 33.942 31.823 0.042 0.000 1.023 50 V HN 0.616 nan 8.190 nan 0.000 0.435 51 F N 1.702 121.656 119.950 0.007 0.000 2.678 51 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 51 F C -1.059 174.753 175.800 0.019 0.000 1.118 51 F CA -0.212 57.796 58.000 0.014 0.000 0.959 51 F CB 2.122 41.136 39.000 0.023 0.000 1.305 51 F HN 0.837 nan 8.300 nan 0.000 0.443 52 Q N 3.703 123.056 119.800 -0.745 0.000 2.281 52 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 52 Q C -2.020 173.581 176.000 -0.665 0.000 0.989 52 Q CA -0.223 55.293 55.803 -0.478 0.000 0.852 52 Q CB 2.356 30.949 28.738 -0.243 0.000 1.337 52 Q HN 0.807 nan 8.270 nan 0.000 0.418 53 S N 2.525 118.032 115.700 -0.321 0.000 2.595 53 S HA 0.536 5.006 4.470 0.000 0.000 0.281 53 S C -0.153 174.450 174.600 0.006 0.000 1.117 53 S CA -0.424 57.708 58.200 -0.114 0.000 0.873 53 S CB 1.145 64.418 63.200 0.122 0.000 1.108 53 S HN 0.675 nan 8.310 nan 0.000 0.477 54 N N 0.925 119.636 118.700 0.019 0.000 2.405 54 N HA 0.116 4.856 4.740 0.000 0.000 0.175 54 N C -0.201 175.364 175.510 0.091 0.000 1.051 54 N CA 0.522 53.572 53.050 0.001 0.000 0.899 54 N CB 0.218 38.690 38.487 -0.025 0.000 1.000 54 N HN 0.490 nan 8.380 nan 0.000 0.451 55 T N 1.007 115.573 114.554 0.021 0.000 2.743 55 T HA 0.074 4.425 4.350 0.000 0.000 0.293 55 T C 1.281 175.932 174.700 -0.082 0.000 0.945 55 T CA -0.311 61.672 62.100 -0.195 0.000 1.030 55 T CB 2.212 70.544 68.868 -0.894 0.000 0.912 55 T HN 0.150 nan 8.240 nan 0.000 0.483 56 E N 3.387 123.507 120.200 -0.134 0.000 2.058 56 E HA -0.175 4.175 4.350 0.000 0.000 0.194 56 E C 2.301 178.795 176.600 -0.177 0.000 0.997 56 E CA 1.555 57.751 56.400 -0.341 0.000 0.801 56 E CB -0.350 28.898 29.700 -0.753 0.000 0.746 56 E HN 0.850 nan 8.360 nan 0.000 0.450 57 G N 0.332 109.012 108.800 -0.199 0.000 2.442 57 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 57 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 57 G C 1.239 176.239 174.900 0.167 0.000 1.141 57 G CA 0.865 45.929 45.100 -0.060 0.000 0.763 57 G HN 0.231 nan 8.290 nan 0.000 0.554 58 F N 1.105 121.059 119.950 0.005 0.000 2.126 58 F HA 0.008 4.535 4.527 0.000 0.000 0.299 58 F C 2.690 178.539 175.800 0.082 0.000 1.096 58 F CA -0.029 58.018 58.000 0.078 0.000 1.255 58 F CB -1.093 38.021 39.000 0.189 0.000 0.997 58 F HN 0.122 nan 8.300 nan 0.000 0.479 59 I N -0.232 120.528 120.570 0.318 0.000 2.226 59 I HA -0.299 3.871 4.170 0.000 0.000 0.245 59 I C 2.432 178.545 176.117 -0.007 0.000 1.100 59 I CA 1.242 62.673 61.300 0.217 0.000 1.374 59 I CB -0.525 37.609 38.000 0.223 0.000 1.057 59 I HN 0.043 nan 8.210 nan 0.000 0.413 60 I N 0.781 121.314 120.570 -0.062 0.000 2.163 60 I HA -0.319 3.851 4.170 0.000 0.000 0.243 60 I C 2.150 178.011 176.117 -0.426 0.000 1.085 60 I CA 1.449 62.632 61.300 -0.196 0.000 1.347 60 I CB -0.579 37.310 38.000 -0.186 0.000 1.044 60 I HN 0.259 nan 8.210 nan 0.000 0.408 61 D N 0.499 120.715 120.400 -0.307 0.000 2.123 61 D HA -0.222 4.418 4.640 0.000 0.000 0.196 61 D C 2.204 178.341 176.300 -0.272 0.000 0.992 61 D CA 1.224 55.029 54.000 -0.325 0.000 0.833 61 D CB -0.294 40.423 40.800 -0.137 0.000 0.954 61 D HN 0.152 nan 8.370 nan 0.000 0.455 62 R N 0.988 121.314 120.500 -0.289 0.000 2.075 62 R HA 0.001 4.341 4.340 0.000 0.000 0.232 62 R C 2.341 178.506 176.300 -0.226 0.000 1.126 62 R CA 0.755 56.610 56.100 -0.408 0.000 0.963 62 R CB -0.836 28.922 30.300 -0.903 0.000 0.858 62 R HN 0.178 nan 8.270 nan 0.000 0.435 63 I N -0.158 120.329 120.570 -0.138 0.000 2.163 63 I HA -0.353 3.817 4.170 0.000 0.000 0.243 63 I C 2.119 178.295 176.117 0.097 0.000 1.085 63 I CA 1.851 63.141 61.300 -0.018 0.000 1.347 63 I CB -0.497 37.508 38.000 0.008 0.000 1.044 63 I HN 0.378 nan 8.210 nan 0.000 0.408 64 H N -0.108 118.915 119.070 -0.078 0.000 2.289 64 H HA -0.268 4.288 4.556 0.000 0.000 0.296 64 H C 2.263 177.553 175.328 -0.064 0.000 1.091 64 H CA 1.585 57.597 56.048 -0.060 0.000 1.274 64 H CB -0.125 29.606 29.762 -0.051 0.000 1.364 64 H HN 0.305 nan 8.280 nan 0.000 0.490 65 E N 1.381 121.609 120.200 0.048 0.000 2.049 65 E HA -0.226 4.124 4.350 0.000 0.000 0.198 65 E C 2.410 178.998 176.600 -0.021 0.000 1.007 65 E CA 1.458 57.847 56.400 -0.019 0.000 0.809 65 E CB -0.410 29.238 29.700 -0.087 0.000 0.749 65 E HN 0.410 nan 8.360 nan 0.000 0.450 66 A N 0.820 123.618 122.820 -0.037 0.000 1.909 66 A HA -0.393 3.927 4.320 0.000 0.000 0.221 66 A C 2.220 179.804 177.584 -0.000 0.000 1.223 66 A CA 3.027 55.051 52.037 -0.021 0.000 0.658 66 A CB -1.017 17.968 19.000 -0.025 0.000 0.831 66 A HN 0.344 nan 8.150 nan 0.000 0.462 67 K N -0.344 120.059 120.400 0.004 0.000 2.097 67 K HA -0.081 4.239 4.320 0.000 0.000 0.206 67 K C 2.048 178.648 176.600 0.001 0.000 1.049 67 K CA 1.716 58.004 56.287 0.002 0.000 0.933 67 K CB -0.271 32.221 32.500 -0.013 0.000 0.717 67 K HN 0.459 nan 8.250 nan 0.000 0.442 68 R N 0.228 120.728 120.500 -0.001 0.000 2.235 68 R HA -0.020 4.320 4.340 0.000 0.000 0.213 68 R C 1.486 177.786 176.300 -0.000 0.000 1.059 68 R CA 1.202 57.301 56.100 -0.002 0.000 0.997 68 R CB 0.052 30.351 30.300 -0.002 0.000 0.884 68 R HN 0.490 nan 8.270 nan 0.000 0.462 69 Q N -0.446 119.354 119.800 0.000 0.000 2.320 69 Q HA 0.140 4.480 4.340 0.000 0.000 0.201 69 Q C 0.656 176.664 176.000 0.013 0.000 0.910 69 Q CA 0.415 56.221 55.803 0.004 0.000 0.946 69 Q CB 0.763 29.502 28.738 0.002 0.000 1.062 69 Q HN 0.315 nan 8.270 nan 0.000 0.503 70 G N 1.662 110.471 108.800 0.015 0.000 2.341 70 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 70 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 70 G C 0.231 175.153 174.900 0.036 0.000 1.021 70 G CA 0.099 45.213 45.100 0.024 0.000 0.905 70 G HN 0.274 nan 8.290 nan 0.000 0.508 71 V N -0.375 119.560 119.914 0.035 0.000 2.673 71 V HA 0.420 4.540 4.120 0.000 0.000 0.303 71 V C 1.732 177.867 176.094 0.069 0.000 1.046 71 V CA 1.415 63.747 62.300 0.053 0.000 1.126 71 V CB 1.399 33.250 31.823 0.045 0.000 0.934 71 V HN 0.601 nan 8.190 nan 0.000 0.487 72 G N 3.392 112.256 108.800 0.107 0.000 2.850 72 G HA2 0.235 4.195 3.960 0.000 0.000 0.211 72 G HA3 0.235 4.195 3.960 0.000 0.000 0.211 72 G C -0.260 174.756 174.900 0.193 0.000 1.124 72 G CA 0.169 45.353 45.100 0.139 0.000 0.769 72 G HN 0.471 nan 8.290 nan 0.000 0.535 73 F N -0.402 119.558 119.950 0.017 0.000 2.665 73 F HA 0.612 5.140 4.527 0.001 0.000 0.308 73 F C -1.431 174.386 175.800 0.030 0.000 1.112 73 F CA -0.893 57.099 58.000 -0.013 0.000 0.972 73 F CB 2.164 41.133 39.000 -0.052 0.000 1.295 73 F HN -0.152 nan 8.300 nan 0.000 0.440 74 V N 4.534 124.519 119.914 0.117 0.000 2.604 74 V HA 0.598 4.718 4.120 0.000 0.000 0.305 74 V C -1.154 175.125 176.094 0.309 0.000 1.043 74 V CA -0.815 61.594 62.300 0.182 0.000 0.888 74 V CB 2.033 33.895 31.823 0.065 0.000 0.995 74 V HN 0.533 nan 8.190 nan 0.000 0.429 75 V N 6.376 126.457 119.914 0.279 0.000 2.384 75 V HA 0.563 4.683 4.120 0.000 0.000 0.287 75 V C -0.399 175.802 176.094 0.178 0.000 1.020 75 V CA -0.455 61.996 62.300 0.252 0.000 0.850 75 V CB 1.607 33.569 31.823 0.233 0.000 0.987 75 V HN 0.723 nan 8.190 nan 0.000 0.436 76 I N 4.871 125.516 120.570 0.125 0.000 2.466 76 I HA 0.544 4.714 4.170 0.000 0.000 0.289 76 I C -0.705 175.413 176.117 0.001 0.000 1.026 76 I CA -0.338 60.999 61.300 0.061 0.000 1.078 76 I CB 1.741 39.715 38.000 -0.043 0.000 1.249 76 I HN 0.583 nan 8.210 nan 0.000 0.429 77 N N 6.089 124.816 118.700 0.045 0.000 2.501 77 N HA 0.426 5.166 4.740 0.000 0.000 0.245 77 N C 0.068 175.563 175.510 -0.025 0.000 0.974 77 N CA -0.182 52.838 53.050 -0.050 0.000 0.941 77 N CB 1.832 40.360 38.487 0.068 0.000 1.122 77 N HN 0.747 nan 8.380 nan 0.000 0.507 78 A N 2.609 125.383 122.820 -0.076 0.000 2.307 78 A HA 0.427 4.747 4.320 0.000 0.000 0.218 78 A C 1.339 178.914 177.584 -0.015 0.000 1.228 78 A CA 0.428 52.465 52.037 0.001 0.000 0.857 78 A CB -0.848 18.165 19.000 0.022 0.000 0.897 78 A HN 0.913 nan 8.150 nan 0.000 0.495 79 G N -0.167 108.621 108.800 -0.020 0.000 2.627 79 G HA2 -0.151 3.809 3.960 0.000 0.000 0.312 79 G HA3 -0.151 3.809 3.960 0.000 0.000 0.312 79 G C 1.477 176.376 174.900 -0.002 0.000 1.299 79 G CA 1.334 46.435 45.100 0.002 0.000 0.989 79 G HN 1.489 nan 8.290 nan 0.000 0.547 80 A N -1.846 120.957 122.820 -0.029 0.000 1.940 80 A HA -0.112 4.208 4.320 0.000 0.000 0.221 80 A C 2.222 179.892 177.584 0.143 0.000 1.190 80 A CA 2.921 55.012 52.037 0.090 0.000 0.647 80 A CB -0.677 18.299 19.000 -0.041 0.000 0.821 80 A HN 0.974 nan 8.150 nan 0.000 0.457 81 Y N 0.850 121.171 120.300 0.036 0.000 2.403 81 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 81 Y C 2.798 178.696 175.900 -0.003 0.000 1.143 81 Y CA 0.871 58.984 58.100 0.022 0.000 1.257 81 Y CB -1.700 36.760 38.460 -0.000 0.000 0.984 81 Y HN 0.326 nan 8.280 nan 0.000 0.550 82 T N -0.866 113.698 114.554 0.018 0.000 2.721 82 T HA -0.257 4.093 4.350 0.000 0.000 0.268 82 T C 1.094 175.772 174.700 -0.036 0.000 1.038 82 T CA 2.274 64.306 62.100 -0.113 0.000 1.145 82 T CB -0.390 68.272 68.868 -0.343 0.000 0.858 82 T HN 0.610 nan 8.240 nan 0.000 0.459 83 H N -0.398 118.843 119.070 0.285 0.000 2.551 83 H HA 0.243 4.799 4.556 0.000 0.000 0.271 83 H C 2.146 177.690 175.328 0.359 0.000 0.984 83 H CA 1.044 57.251 56.048 0.265 0.000 1.164 83 H CB 0.457 30.380 29.762 0.268 0.000 1.437 83 H HN 0.445 nan 8.280 nan 0.000 0.550 84 T N -4.311 110.509 114.554 0.443 0.000 3.028 84 T HA 0.098 4.448 4.350 0.000 0.000 0.262 84 T C 0.796 175.562 174.700 0.110 0.000 0.916 84 T CA -0.219 62.081 62.100 0.333 0.000 0.873 84 T CB 0.060 69.074 68.868 0.243 0.000 1.232 84 T HN 0.050 nan 8.240 nan 0.000 0.529 85 S N 1.708 117.458 115.700 0.082 0.000 2.464 85 S HA 0.449 4.919 4.470 0.000 0.000 0.313 85 S C 1.108 175.558 174.600 -0.250 0.000 1.078 85 S CA -0.575 57.538 58.200 -0.144 0.000 1.096 85 S CB 0.283 63.383 63.200 -0.166 0.000 1.032 85 S HN 0.270 nan 8.310 nan 0.000 0.498 86 V N 5.304 124.928 119.914 -0.482 0.000 2.809 86 V HA 0.012 4.132 4.120 0.000 0.000 0.256 86 V C 2.530 178.486 176.094 -0.230 0.000 1.080 86 V CA 1.854 63.864 62.300 -0.483 0.000 1.102 86 V CB -1.093 30.400 31.823 -0.550 0.000 0.705 86 V HN 0.848 nan 8.190 nan 0.000 0.475 87 G N 0.546 109.221 108.800 -0.209 0.000 2.433 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 87 G C 1.555 176.388 174.900 -0.111 0.000 1.186 87 G CA 1.057 46.070 45.100 -0.146 0.000 0.779 87 G HN 0.488 nan 8.290 nan 0.000 0.543 88 I N 0.341 120.833 120.570 -0.129 0.000 2.226 88 I HA -0.148 4.022 4.170 0.000 0.000 0.245 88 I C 2.802 178.850 176.117 -0.115 0.000 1.100 88 I CA 1.185 62.418 61.300 -0.112 0.000 1.374 88 I CB -0.266 37.669 38.000 -0.108 0.000 1.057 88 I HN 0.136 nan 8.210 nan 0.000 0.413 89 R N 1.201 121.649 120.500 -0.087 0.000 2.112 89 R HA -0.268 4.072 4.340 0.000 0.000 0.242 89 R C 1.693 177.986 176.300 -0.011 0.000 1.137 89 R CA 2.594 58.675 56.100 -0.030 0.000 0.944 89 R CB -0.361 29.971 30.300 0.052 0.000 0.857 89 R HN 0.263 nan 8.270 nan 0.000 0.435 90 D N -0.290 120.097 120.400 -0.021 0.000 2.269 90 D HA -0.006 4.634 4.640 0.000 0.000 0.208 90 D C 1.596 177.901 176.300 0.007 0.000 0.963 90 D CA 1.152 55.149 54.000 -0.004 0.000 0.864 90 D CB 0.015 40.803 40.800 -0.020 0.000 0.936 90 D HN 0.444 nan 8.370 nan 0.000 0.505 91 A N 0.102 122.929 122.820 0.013 0.000 1.872 91 A HA -0.073 4.247 4.320 0.000 0.000 0.214 91 A C 2.172 179.766 177.584 0.017 0.000 1.187 91 A CA 0.811 52.887 52.037 0.066 0.000 0.614 91 A CB -0.632 18.434 19.000 0.109 0.000 0.826 91 A HN 0.206 nan 8.150 nan 0.000 0.442 92 L N -0.435 120.772 121.223 -0.027 0.000 2.093 92 L HA -0.103 4.237 4.340 0.000 0.000 0.208 92 L C 2.412 179.321 176.870 0.065 0.000 1.085 92 L CA 0.767 55.603 54.840 -0.007 0.000 0.755 92 L CB -0.469 41.515 42.059 -0.126 0.000 0.904 92 L HN 0.327 nan 8.230 nan 0.000 0.435 93 L N -0.550 120.714 121.223 0.068 0.000 2.141 93 L HA -0.110 4.230 4.340 0.000 0.000 0.209 93 L C 2.552 179.435 176.870 0.022 0.000 1.094 93 L CA 1.271 56.149 54.840 0.063 0.000 0.763 93 L CB -1.043 41.053 42.059 0.061 0.000 0.908 93 L HN 0.365 nan 8.230 nan 0.000 0.437 94 G N -0.348 108.450 108.800 -0.004 0.000 2.396 94 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 94 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 94 G C 1.683 176.547 174.900 -0.060 0.000 1.166 94 G CA 1.038 46.113 45.100 -0.040 0.000 0.793 94 G HN 0.419 nan 8.290 nan 0.000 0.533 95 T N -2.407 112.112 114.554 -0.059 0.000 3.043 95 T HA 0.393 4.744 4.350 0.000 0.000 0.263 95 T C 1.661 176.351 174.700 -0.017 0.000 1.094 95 T CA 1.195 63.263 62.100 -0.054 0.000 1.127 95 T CB -0.061 68.781 68.868 -0.043 0.000 0.905 95 T HN 1.475 nan 8.240 nan 0.000 0.490 96 A N 0.573 123.395 122.820 0.003 0.000 3.061 96 A HA -0.079 4.241 4.320 0.000 0.000 0.244 96 A C 0.222 177.814 177.584 0.013 0.000 1.357 96 A CA 0.475 52.521 52.037 0.016 0.000 0.889 96 A CB -2.815 16.192 19.000 0.011 0.000 1.092 96 A HN 0.695 nan 8.150 nan 0.000 0.694 97 I N 0.769 121.346 120.570 0.011 0.000 2.416 97 I HA 0.320 4.490 4.170 0.000 0.000 0.288 97 I C -1.858 174.218 176.117 -0.068 0.000 1.051 97 I CA -2.116 59.172 61.300 -0.021 0.000 1.375 97 I CB 0.811 38.805 38.000 -0.010 0.000 1.407 97 I HN 0.077 nan 8.210 nan 0.000 0.516 98 P HA 0.154 nan 4.420 nan 0.000 0.269 98 P C -0.991 175.795 177.300 -0.856 0.000 1.209 98 P CA 0.114 62.874 63.100 -0.567 0.000 0.776 98 P CB 0.365 31.596 31.700 -0.781 0.000 0.876 99 F N 0.130 119.638 119.950 -0.735 0.000 2.664 99 F HA 0.754 5.281 4.527 0.000 0.000 0.317 99 F C -1.434 174.213 175.800 -0.256 0.000 1.108 99 F CA -1.415 56.252 58.000 -0.556 0.000 0.957 99 F CB 1.030 39.881 39.000 -0.248 0.000 1.365 99 F HN 0.025 nan 8.300 nan 0.000 0.475 100 I N 1.289 121.971 120.570 0.187 0.000 2.509 100 I HA 0.310 4.480 4.170 0.000 0.000 0.293 100 I C -0.821 175.425 176.117 0.214 0.000 1.020 100 I CA -0.705 60.672 61.300 0.128 0.000 1.088 100 I CB 2.066 40.146 38.000 0.134 0.000 1.267 100 I HN 0.755 nan 8.210 nan 0.000 0.430 101 E N 5.688 125.975 120.200 0.144 0.000 2.200 101 E HA 0.458 4.808 4.350 0.000 0.000 0.283 101 E C -1.547 174.984 176.600 -0.116 0.000 1.015 101 E CA -0.502 55.926 56.400 0.047 0.000 0.819 101 E CB 1.524 31.277 29.700 0.090 0.000 1.081 101 E HN 0.329 nan 8.360 nan 0.000 0.397 102 V N 5.604 125.366 119.914 -0.254 0.000 2.459 102 V HA 0.287 4.407 4.120 0.000 0.000 0.295 102 V C -0.494 175.285 176.094 -0.525 0.000 1.029 102 V CA -0.715 61.369 62.300 -0.361 0.000 0.874 102 V CB 1.613 33.120 31.823 -0.528 0.000 0.985 102 V HN 0.695 nan 8.190 nan 0.000 0.438 103 H N 4.774 123.761 119.070 -0.137 0.000 2.529 103 H HA 0.458 5.014 4.556 0.000 0.000 0.348 103 H C 0.790 176.060 175.328 -0.097 0.000 1.079 103 H CA -0.521 55.471 56.048 -0.094 0.000 1.198 103 H CB 2.440 32.173 29.762 -0.049 0.000 1.521 103 H HN 0.502 nan 8.280 nan 0.000 0.514 104 I N 1.309 121.914 120.570 0.058 0.000 2.286 104 I HA -0.172 3.999 4.170 0.000 0.000 0.248 104 I C 1.276 177.439 176.117 0.077 0.000 1.115 104 I CA 1.267 62.606 61.300 0.065 0.000 1.392 104 I CB 0.139 38.219 38.000 0.134 0.000 1.065 104 I HN 0.513 nan 8.210 nan 0.000 0.418 105 T N -2.459 112.143 114.554 0.080 0.000 2.950 105 T HA 0.207 4.557 4.350 0.000 0.000 0.288 105 T C -0.163 174.546 174.700 0.015 0.000 1.035 105 T CA -0.792 61.336 62.100 0.048 0.000 1.028 105 T CB 1.612 70.502 68.868 0.037 0.000 1.109 105 T HN 0.125 nan 8.240 nan 0.000 0.514 106 N N 1.221 119.919 118.700 -0.004 0.000 2.402 106 N HA 0.166 4.906 4.740 0.000 0.000 0.259 106 N C 1.633 177.064 175.510 -0.132 0.000 1.167 106 N CA -0.509 52.522 53.050 -0.033 0.000 0.949 106 N CB 0.697 39.186 38.487 0.003 0.000 1.212 106 N HN 0.613 nan 8.380 nan 0.000 0.493 107 V N 1.956 121.704 119.914 -0.278 0.000 2.594 107 V HA -0.200 3.920 4.120 0.000 0.000 0.253 107 V C 1.625 177.409 176.094 -0.517 0.000 1.069 107 V CA 1.239 63.288 62.300 -0.419 0.000 1.082 107 V CB -0.790 30.675 31.823 -0.596 0.000 0.680 107 V HN 0.768 nan 8.190 nan 0.000 0.469 108 H N 0.414 119.267 119.070 -0.362 0.000 2.521 108 H HA -0.024 4.532 4.556 0.000 0.000 0.286 108 H C 2.136 177.243 175.328 -0.367 0.000 1.034 108 H CA 1.710 57.398 56.048 -0.601 0.000 1.278 108 H CB 0.034 29.533 29.762 -0.437 0.000 1.386 108 H HN 0.568 nan 8.280 nan 0.000 0.567 109 Q N 0.326 120.050 119.800 -0.127 0.000 2.451 109 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 109 Q C 0.643 176.614 176.000 -0.048 0.000 0.947 109 Q CA 0.314 56.082 55.803 -0.058 0.000 0.937 109 Q CB 0.500 29.212 28.738 -0.044 0.000 1.025 109 Q HN 0.385 nan 8.270 nan 0.000 0.511 110 R N -0.413 120.041 120.500 -0.077 0.000 3.107 110 R HA 0.306 4.647 4.340 0.000 0.000 0.220 110 R C -0.472 175.780 176.300 -0.081 0.000 1.602 110 R CA -0.928 55.115 56.100 -0.095 0.000 1.005 110 R CB 0.381 30.575 30.300 -0.177 0.000 2.057 110 R HN -0.057 nan 8.270 nan 0.000 0.531 111 E N 1.805 121.831 120.200 -0.290 0.000 2.442 111 E HA -0.036 4.314 4.350 0.000 0.000 0.262 111 E C -1.856 174.434 176.600 -0.516 0.000 1.004 111 E CA -0.703 55.456 56.400 -0.401 0.000 0.928 111 E CB 0.200 29.540 29.700 -0.600 0.000 0.937 111 E HN 0.255 nan 8.360 nan 0.000 0.446 112 P HA -0.197 nan 4.420 nan 0.000 0.217 112 P C 0.858 177.824 177.300 -0.557 0.000 1.148 112 P CA 1.074 63.668 63.100 -0.844 0.000 0.828 112 P CB -0.059 31.376 31.700 -0.441 0.000 0.783 113 F N 0.010 119.799 119.950 -0.269 0.000 2.250 113 F HA -0.117 4.410 4.527 0.000 0.000 0.301 113 F C 1.632 177.269 175.800 -0.272 0.000 1.077 113 F CA 0.970 58.843 58.000 -0.212 0.000 1.348 113 F CB -1.441 37.468 39.000 -0.152 0.000 1.040 113 F HN -0.190 nan 8.300 nan 0.000 0.509 114 R N 0.097 120.175 120.500 -0.703 0.000 2.313 114 R HA 0.054 4.394 4.340 0.000 0.000 0.199 114 R C 1.317 177.505 176.300 -0.186 0.000 0.958 114 R CA 0.758 56.393 56.100 -0.776 0.000 1.047 114 R CB -0.831 28.968 30.300 -0.835 0.000 0.955 114 R HN 0.595 nan 8.270 nan 0.000 0.481 115 H N 0.588 119.492 119.070 -0.276 0.000 2.547 115 H HA 0.031 4.588 4.556 0.000 0.000 0.272 115 H C 0.230 175.548 175.328 -0.017 0.000 0.989 115 H CA -0.115 55.848 56.048 -0.141 0.000 1.214 115 H CB 0.332 30.079 29.762 -0.025 0.000 1.389 115 H HN 0.118 nan 8.280 nan 0.000 0.577 116 Q N 1.553 121.421 119.800 0.113 0.000 2.222 116 Q HA 0.396 4.736 4.340 0.000 0.000 0.252 116 Q C -0.293 175.792 176.000 0.141 0.000 0.926 116 Q CA -0.517 55.325 55.803 0.065 0.000 0.899 116 Q CB 2.510 31.223 28.738 -0.042 0.000 1.250 116 Q HN 0.075 nan 8.270 nan 0.000 0.441 117 S N 0.782 116.502 115.700 0.033 0.000 2.547 117 S HA 0.451 4.921 4.470 0.000 0.000 0.281 117 S C -0.831 173.735 174.600 -0.056 0.000 1.118 117 S CA -0.548 57.689 58.200 0.062 0.000 0.947 117 S CB 0.640 63.919 63.200 0.132 0.000 1.053 117 S HN 0.516 nan 8.310 nan 0.000 0.482 118 Y N 3.678 124.041 120.300 0.106 0.000 2.490 118 Y HA 0.341 4.891 4.550 0.000 0.000 0.281 118 Y C 1.371 177.330 175.900 0.097 0.000 1.174 118 Y CA 0.267 58.419 58.100 0.087 0.000 1.295 118 Y CB 0.047 38.543 38.460 0.059 0.000 1.062 118 Y HN 0.552 nan 8.280 nan 0.000 0.522 119 L N -2.366 118.994 121.223 0.229 0.000 2.349 119 L HA -0.046 4.294 4.340 0.000 0.000 0.200 119 L C 2.252 179.302 176.870 0.299 0.000 1.064 119 L CA 0.428 55.435 54.840 0.278 0.000 0.821 119 L CB -0.571 41.608 42.059 0.200 0.000 1.027 119 L HN -0.042 nan 8.230 nan 0.000 0.476 120 S N 1.026 116.843 115.700 0.195 0.000 2.390 120 S HA -0.260 4.210 4.470 0.000 0.000 0.234 120 S C 1.490 176.140 174.600 0.082 0.000 1.063 120 S CA 2.143 60.420 58.200 0.129 0.000 1.108 120 S CB -0.592 62.674 63.200 0.111 0.000 0.975 120 S HN 0.632 nan 8.310 nan 0.000 0.442 121 D N 0.032 120.485 120.400 0.088 0.000 2.371 121 D HA -0.068 4.572 4.640 0.000 0.000 0.221 121 D C 1.110 177.431 176.300 0.035 0.000 0.986 121 D CA 0.659 54.690 54.000 0.053 0.000 0.899 121 D CB -0.031 40.801 40.800 0.054 0.000 0.902 121 D HN 0.246 nan 8.370 nan 0.000 0.530 122 K N 0.066 120.502 120.400 0.060 0.000 2.402 122 K HA 0.351 4.671 4.320 0.000 0.000 0.204 122 K C 0.536 176.964 176.600 -0.287 0.000 1.056 122 K CA -0.237 56.052 56.287 0.003 0.000 1.069 122 K CB 1.346 33.939 32.500 0.155 0.000 0.888 122 K HN 0.162 nan 8.250 nan 0.000 0.546 123 A N 0.815 123.414 122.820 -0.369 0.000 2.332 123 A HA 0.266 4.586 4.320 0.000 0.000 0.258 123 A C 1.605 178.907 177.584 -0.469 0.000 1.087 123 A CA -0.314 51.234 52.037 -0.814 0.000 0.802 123 A CB 0.547 19.317 19.000 -0.383 0.000 1.042 123 A HN -0.090 nan 8.150 nan 0.000 0.489 124 V N 0.771 120.394 119.914 -0.485 0.000 2.283 124 V HA 0.153 4.274 4.120 0.000 0.000 0.243 124 V C 1.349 177.328 176.094 -0.192 0.000 1.039 124 V CA 2.214 64.382 62.300 -0.221 0.000 1.016 124 V CB -1.161 30.597 31.823 -0.109 0.000 0.650 124 V HN 1.117 nan 8.190 nan 0.000 0.449 125 A N -1.068 121.612 122.820 -0.233 0.000 2.532 125 A HA 0.758 5.078 4.320 0.000 0.000 0.290 125 A C -1.411 176.100 177.584 -0.121 0.000 1.143 125 A CA -0.417 51.504 52.037 -0.193 0.000 0.728 125 A CB 2.121 20.942 19.000 -0.299 0.000 1.317 125 A HN 0.060 nan 8.150 nan 0.000 0.414 126 V N 1.239 121.109 119.914 -0.072 0.000 2.482 126 V HA 0.409 4.529 4.120 0.000 0.000 0.295 126 V C -0.765 175.319 176.094 -0.016 0.000 1.026 126 V CA -0.057 62.236 62.300 -0.013 0.000 0.856 126 V CB 1.158 33.012 31.823 0.051 0.000 1.001 126 V HN 0.659 nan 8.190 nan 0.000 0.424 127 I N 5.075 125.623 120.570 -0.037 0.000 2.321 127 I HA 0.566 4.736 4.170 0.000 0.000 0.291 127 I C -0.061 176.059 176.117 0.005 0.000 0.998 127 I CA -0.327 60.949 61.300 -0.039 0.000 1.227 127 I CB 1.326 39.266 38.000 -0.100 0.000 1.368 127 I HN 0.802 nan 8.210 nan 0.000 0.466 128 C N 3.662 122.995 119.300 0.054 0.000 2.481 128 C HA 0.855 5.315 4.460 0.000 0.000 0.324 128 C C 0.810 175.840 174.990 0.066 0.000 1.170 128 C CA 0.185 59.261 59.018 0.096 0.000 1.361 128 C CB 0.573 28.421 27.740 0.180 0.000 1.977 128 C HN 1.170 nan 8.230 nan 0.000 0.459 129 G N 3.169 112.003 108.800 0.057 0.000 2.144 129 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 129 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 129 G C -0.037 174.899 174.900 0.059 0.000 0.988 129 G CA 0.301 45.432 45.100 0.050 0.000 0.659 129 G HN 1.185 nan 8.290 nan 0.000 0.522 130 L N 1.131 122.391 121.223 0.061 0.000 2.592 130 L HA 0.548 4.888 4.340 0.000 0.000 0.227 130 L C 1.793 178.746 176.870 0.137 0.000 1.127 130 L CA 1.742 56.647 54.840 0.107 0.000 0.884 130 L CB -0.574 41.545 42.059 0.099 0.000 1.065 130 L HN 1.569 nan 8.230 nan 0.000 0.457 131 G N -0.888 107.972 108.800 0.100 0.000 2.697 131 G HA2 -0.296 3.664 3.960 0.000 0.000 0.240 131 G HA3 -0.296 3.664 3.960 0.000 0.000 0.240 131 G C 0.973 175.968 174.900 0.159 0.000 1.346 131 G CA 0.291 45.465 45.100 0.122 0.000 0.887 131 G HN 0.531 nan 8.290 nan 0.000 0.569 132 V N -3.042 116.995 119.914 0.206 0.000 2.660 132 V HA -0.233 3.887 4.120 0.000 0.000 0.257 132 V C 2.254 178.539 176.094 0.318 0.000 1.088 132 V CA 2.909 65.396 62.300 0.312 0.000 1.106 132 V CB -1.219 30.740 31.823 0.227 0.000 0.686 132 V HN 1.341 nan 8.190 nan 0.000 0.481 133 Y N 3.067 123.434 120.300 0.112 0.000 2.333 133 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 133 Y C 2.355 178.294 175.900 0.065 0.000 1.144 133 Y CA 1.079 59.230 58.100 0.084 0.000 1.228 133 Y CB -0.843 37.648 38.460 0.052 0.000 0.985 133 Y HN 0.267 nan 8.280 nan 0.000 0.542 134 G N -0.875 107.869 108.800 -0.093 0.000 2.442 134 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 134 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 134 G C 1.315 176.057 174.900 -0.263 0.000 1.141 134 G CA 1.118 46.074 45.100 -0.240 0.000 0.763 134 G HN 0.490 nan 8.290 nan 0.000 0.554 135 Y N 1.384 121.641 120.300 -0.071 0.000 2.053 135 Y HA -0.179 4.371 4.550 -0.000 0.000 0.277 135 Y C 3.356 179.199 175.900 -0.095 0.000 1.159 135 Y CA 1.838 59.907 58.100 -0.052 0.000 1.125 135 Y CB -1.088 37.365 38.460 -0.011 0.000 0.969 135 Y HN 0.122 nan 8.280 nan 0.000 0.492 136 T N -0.002 114.570 114.554 0.031 0.000 2.665 136 T HA -0.290 4.061 4.350 0.000 0.000 0.268 136 T C 2.176 176.777 174.700 -0.166 0.000 1.035 136 T CA 1.582 63.652 62.100 -0.050 0.000 1.151 136 T CB -0.780 68.078 68.868 -0.017 0.000 0.862 136 T HN 0.478 nan 8.240 nan 0.000 0.438 137 A N 1.371 123.958 122.820 -0.389 0.000 1.902 137 A HA 0.173 4.493 4.320 0.000 0.000 0.217 137 A C 2.668 180.183 177.584 -0.115 0.000 1.181 137 A CA 1.867 53.713 52.037 -0.317 0.000 0.623 137 A CB -1.155 17.575 19.000 -0.450 0.000 0.818 137 A HN 0.516 nan 8.150 nan 0.000 0.443 138 A N 0.175 122.935 122.820 -0.101 0.000 1.877 138 A HA -0.108 4.212 4.320 0.000 0.000 0.216 138 A C 2.113 179.697 177.584 0.001 0.000 1.186 138 A CA 1.552 53.573 52.037 -0.026 0.000 0.620 138 A CB -0.683 18.310 19.000 -0.011 0.000 0.822 138 A HN 0.500 nan 8.150 nan 0.000 0.443 139 I N -0.398 120.174 120.570 0.002 0.000 2.208 139 I HA -0.253 3.917 4.170 0.000 0.000 0.245 139 I C 2.497 178.586 176.117 -0.046 0.000 1.097 139 I CA 1.444 62.737 61.300 -0.012 0.000 1.363 139 I CB -0.516 37.502 38.000 0.030 0.000 1.051 139 I HN 0.358 nan 8.210 nan 0.000 0.413 140 E N 0.230 120.414 120.200 -0.027 0.000 2.072 140 E HA -0.247 4.103 4.350 0.000 0.000 0.191 140 E C 2.026 178.595 176.600 -0.051 0.000 0.985 140 E CA 1.350 57.733 56.400 -0.027 0.000 0.801 140 E CB -0.372 29.327 29.700 -0.002 0.000 0.750 140 E HN 0.551 nan 8.360 nan 0.000 0.452 141 Y N 1.302 121.518 120.300 -0.140 0.000 2.242 141 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 141 Y C 2.158 177.877 175.900 -0.302 0.000 1.137 141 Y CA 1.400 59.410 58.100 -0.151 0.000 1.181 141 Y CB -0.344 38.048 38.460 -0.113 0.000 0.989 141 Y HN 0.003 nan 8.280 nan 0.000 0.527 142 A N 0.786 123.383 122.820 -0.372 0.000 1.834 142 A HA -0.203 4.117 4.320 0.000 0.000 0.216 142 A C 2.078 179.362 177.584 -0.501 0.000 1.203 142 A CA 1.854 53.337 52.037 -0.924 0.000 0.621 142 A CB -1.413 17.168 19.000 -0.697 0.000 0.841 142 A HN 0.486 nan 8.150 nan 0.000 0.446 143 L N -0.454 120.613 121.223 -0.259 0.000 2.772 143 L HA -0.190 4.150 4.340 0.000 0.000 0.243 143 L C 0.922 177.716 176.870 -0.127 0.000 1.187 143 L CA 1.041 55.800 54.840 -0.135 0.000 0.844 143 L CB -0.821 41.186 42.059 -0.086 0.000 0.985 143 L HN 0.490 nan 8.230 nan 0.000 0.459 144 N N -2.492 116.092 118.700 -0.193 0.000 2.143 144 N HA 0.070 4.810 4.740 0.000 0.000 0.229 144 N C -0.590 174.820 175.510 -0.167 0.000 1.294 144 N CA -0.311 52.631 53.050 -0.180 0.000 0.883 144 N CB 0.719 39.068 38.487 -0.230 0.000 1.148 144 N HN 0.143 nan 8.380 nan 0.000 0.511 145 Y N 1.913 122.048 120.300 -0.274 0.000 2.341 145 Y HA 0.365 4.915 4.550 -0.000 0.000 0.337 145 Y C 0.570 176.440 175.900 -0.050 0.000 1.014 145 Y CA -0.683 57.305 58.100 -0.187 0.000 1.111 145 Y CB 0.644 39.021 38.460 -0.139 0.000 1.194 145 Y HN 0.049 nan 8.280 nan 0.000 0.462 146 Q N 0.000 119.587 119.800 -0.354 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.614 55.803 -0.315 0.000 1.022 146 Q CB 0.000 28.280 28.738 -0.763 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481