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 2xqe_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 K N 1.885 122.215 120.400 -0.116 0.000 2.565 2 K HA 0.699 5.019 4.320 0.000 0.000 0.251 2 K C -0.819 175.381 176.600 -0.666 0.000 0.956 2 K CA -0.346 55.771 56.287 -0.283 0.000 0.809 2 K CB 2.375 34.758 32.500 -0.194 0.000 1.267 2 K HN 0.725 nan 8.250 nan 0.000 0.438 3 T N 1.094 115.206 114.554 -0.736 0.000 2.893 3 T HA 0.501 4.851 4.350 0.000 0.000 0.281 3 T C -0.134 173.727 174.700 -1.399 0.000 1.027 3 T CA -0.113 61.465 62.100 -0.871 0.000 0.953 3 T CB 0.431 69.106 68.868 -0.322 0.000 1.434 3 T HN 0.547 nan 8.240 nan 0.000 0.597 4 Y N -1.536 118.754 120.300 -0.017 0.000 3.065 4 Y HA 0.418 4.968 4.550 0.000 0.000 0.135 4 Y C 0.041 175.929 175.900 -0.019 0.000 0.909 4 Y CA -0.723 57.368 58.100 -0.016 0.000 1.898 4 Y CB -0.197 38.252 38.460 -0.018 0.000 1.298 4 Y HN 0.242 nan 8.280 nan 0.000 0.255 5 V N 3.580 123.595 119.914 0.169 0.000 3.814 5 V HA -0.175 3.945 4.120 0.000 0.000 0.480 5 V C -1.916 174.209 176.094 0.050 0.000 0.682 5 V CA -0.040 62.300 62.300 0.067 0.000 1.959 5 V CB -0.349 31.490 31.823 0.028 0.000 2.372 5 V HN 0.563 nan 8.190 nan 0.000 0.501 6 P HA 0.009 nan 4.420 nan 0.000 0.235 6 P C 0.343 177.659 177.300 0.028 0.000 1.177 6 P CA 0.324 63.445 63.100 0.035 0.000 0.785 6 P CB 0.215 31.933 31.700 0.031 0.000 0.885 7 K N 1.218 121.630 120.400 0.020 0.000 6.121 7 K HA -0.187 4.133 4.320 0.000 0.000 0.674 7 K C -0.299 176.317 176.600 0.027 0.000 2.018 7 K CA 0.406 56.704 56.287 0.019 0.000 1.539 7 K CB -1.364 31.146 32.500 0.017 0.000 1.825 7 K HN 0.301 nan 8.250 nan 0.000 0.297 8 Q N -0.617 119.202 119.800 0.031 0.000 2.947 8 Q HA -0.237 4.104 4.340 0.000 0.000 0.078 8 Q C -0.760 175.271 176.000 0.053 0.000 1.554 8 Q CA 0.673 56.502 55.803 0.044 0.000 0.407 8 Q CB -0.196 28.567 28.738 0.041 0.000 0.618 8 Q HN 0.350 nan 8.270 nan 0.000 0.320 9 V N 3.588 123.543 119.914 0.068 0.000 2.328 9 V HA 0.125 4.245 4.120 0.000 0.000 0.278 9 V C 0.308 176.461 176.094 0.098 0.000 1.021 9 V CA -0.523 61.824 62.300 0.078 0.000 0.838 9 V CB 1.511 33.385 31.823 0.085 0.000 0.999 9 V HN 0.613 nan 8.190 nan 0.000 0.447 10 E N 7.830 128.079 120.200 0.082 0.000 2.696 10 E HA -0.044 4.306 4.350 0.000 0.000 0.270 10 E C -2.043 174.628 176.600 0.119 0.000 0.958 10 E CA -0.766 55.685 56.400 0.085 0.000 0.964 10 E CB 0.395 30.132 29.700 0.062 0.000 0.948 10 E HN 0.462 nan 8.360 nan 0.000 0.472 11 P HA -0.021 nan 4.420 nan 0.000 0.263 11 P C -0.830 176.612 177.300 0.237 0.000 1.247 11 P CA 0.097 63.273 63.100 0.126 0.000 0.876 11 P CB 0.215 31.876 31.700 -0.065 0.000 0.928 12 R N 4.425 125.059 120.500 0.223 0.000 2.272 12 R HA 0.187 4.527 4.340 0.000 0.000 0.334 12 R C -0.644 175.807 176.300 0.251 0.000 1.117 12 R CA -0.271 55.970 56.100 0.236 0.000 0.966 12 R CB -0.251 30.173 30.300 0.207 0.000 1.049 12 R HN 0.311 nan 8.270 nan 0.000 0.477 13 W N 4.201 125.514 121.300 0.022 0.000 2.261 13 W HA 0.358 5.018 4.660 0.000 0.000 0.323 13 W C -0.336 176.211 176.519 0.046 0.000 1.243 13 W CA -0.149 57.223 57.345 0.046 0.000 1.210 13 W CB 0.942 30.391 29.460 -0.019 0.000 1.149 13 W HN 0.175 nan 8.180 nan 0.000 0.562 14 V N 4.690 124.722 119.914 0.196 0.000 3.040 14 V HA 0.524 4.644 4.120 0.000 0.000 0.312 14 V C -0.973 175.165 176.094 0.073 0.000 1.115 14 V CA -1.352 61.010 62.300 0.102 0.000 0.998 14 V CB 2.229 34.066 31.823 0.022 0.000 1.042 14 V HN 0.310 nan 8.190 nan 0.000 0.433 15 L N 4.452 125.688 121.223 0.021 0.000 2.441 15 L HA 0.692 5.032 4.340 0.000 0.000 0.270 15 L C -1.387 175.460 176.870 -0.038 0.000 0.973 15 L CA -0.261 54.554 54.840 -0.042 0.000 0.842 15 L CB 1.302 43.305 42.059 -0.092 0.000 1.239 15 L HN 0.838 nan 8.230 nan 0.000 0.406 16 I N 4.274 124.820 120.570 -0.040 0.000 2.512 16 I HA 0.403 4.573 4.170 0.000 0.000 0.287 16 I C -1.606 174.498 176.117 -0.021 0.000 1.069 16 I CA -0.307 60.976 61.300 -0.028 0.000 1.056 16 I CB 2.086 40.069 38.000 -0.029 0.000 1.229 16 I HN 0.591 nan 8.210 nan 0.000 0.429 17 D N 6.327 126.719 120.400 -0.013 0.000 2.414 17 D HA 0.551 5.191 4.640 0.000 0.000 0.232 17 D C -0.150 176.151 176.300 0.002 0.000 1.070 17 D CA -0.245 53.754 54.000 -0.001 0.000 0.839 17 D CB 2.011 42.813 40.800 0.002 0.000 1.079 17 D HN 0.612 nan 8.370 nan 0.000 0.521 18 A N 3.732 126.556 122.820 0.006 0.000 2.701 18 A HA 0.174 4.494 4.320 0.000 0.000 0.297 18 A C 1.238 178.829 177.584 0.012 0.000 1.197 18 A CA -0.207 51.834 52.037 0.006 0.000 0.963 18 A CB -0.319 18.683 19.000 0.003 0.000 1.175 18 A HN 0.615 nan 8.150 nan 0.000 0.531 19 E N -0.932 119.278 120.200 0.015 0.000 2.273 19 E HA -0.128 4.222 4.350 0.000 0.000 0.198 19 E C 1.285 177.894 176.600 0.015 0.000 1.002 19 E CA 1.807 58.218 56.400 0.018 0.000 0.828 19 E CB -0.253 29.460 29.700 0.021 0.000 0.747 19 E HN 0.361 nan 8.360 nan 0.000 0.491 20 G N -0.454 108.353 108.800 0.012 0.000 2.944 20 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 20 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 20 G C 0.399 175.304 174.900 0.008 0.000 1.100 20 G CA -0.514 44.592 45.100 0.010 0.000 0.780 20 G HN -0.079 nan 8.290 nan 0.000 0.539 21 K N 1.882 122.286 120.400 0.008 0.000 2.098 21 K HA 0.332 4.652 4.320 0.000 0.000 0.261 21 K C 0.236 176.841 176.600 0.009 0.000 0.987 21 K CA -0.240 56.051 56.287 0.006 0.000 0.916 21 K CB 1.137 33.639 32.500 0.003 0.000 1.039 21 K HN 0.175 nan 8.250 nan 0.000 0.455 22 T N 0.899 115.458 114.554 0.009 0.000 2.870 22 T HA 0.201 4.551 4.350 0.000 0.000 0.300 22 T C 1.049 175.758 174.700 0.015 0.000 0.989 22 T CA -0.756 61.351 62.100 0.012 0.000 1.139 22 T CB -0.081 68.793 68.868 0.010 0.000 0.920 22 T HN 0.495 nan 8.240 nan 0.000 0.537 23 L N 2.214 123.451 121.223 0.023 0.000 2.479 23 L HA 0.548 4.888 4.340 0.000 0.000 0.270 23 L C 1.460 178.346 176.870 0.027 0.000 1.236 23 L CA 0.233 55.091 54.840 0.031 0.000 0.823 23 L CB -0.765 41.323 42.059 0.049 0.000 1.098 23 L HN 1.004 nan 8.230 nan 0.000 0.500 24 G N 0.651 109.468 108.800 0.028 0.000 5.155 24 G HA2 -0.335 3.625 3.960 0.000 0.000 0.239 24 G HA3 -0.335 3.625 3.960 0.000 0.000 0.239 24 G C 1.219 176.124 174.900 0.008 0.000 1.409 24 G CA 0.351 45.464 45.100 0.021 0.000 0.927 24 G HN 0.706 nan 8.290 nan 0.000 0.710 25 R N 0.656 121.159 120.500 0.005 0.000 2.249 25 R HA 0.050 4.390 4.340 0.000 0.000 0.230 25 R C 2.471 178.768 176.300 -0.005 0.000 1.121 25 R CA 1.831 57.930 56.100 -0.001 0.000 0.997 25 R CB -0.688 29.611 30.300 -0.000 0.000 0.867 25 R HN 0.620 nan 8.270 nan 0.000 0.465 26 L N -0.765 120.457 121.223 -0.001 0.000 2.276 26 L HA 0.258 4.598 4.340 0.000 0.000 0.194 26 L C 1.993 178.858 176.870 -0.010 0.000 1.099 26 L CA 1.607 56.443 54.840 -0.006 0.000 0.800 26 L CB -0.919 41.140 42.059 0.001 0.000 0.994 26 L HN -0.003 nan 8.230 nan 0.000 0.475 27 A N -1.040 121.781 122.820 0.002 0.000 2.139 27 A HA -0.238 4.082 4.320 0.000 0.000 0.221 27 A C 2.306 179.886 177.584 -0.008 0.000 1.159 27 A CA 2.136 54.175 52.037 0.003 0.000 0.662 27 A CB -1.413 17.604 19.000 0.028 0.000 0.796 27 A HN 0.629 nan 8.150 nan 0.000 0.463 28 T N -0.515 114.033 114.554 -0.010 0.000 2.622 28 T HA -0.196 4.154 4.350 0.000 0.000 0.266 28 T C 1.941 176.619 174.700 -0.036 0.000 1.047 28 T CA 2.089 64.178 62.100 -0.020 0.000 1.159 28 T CB -0.242 68.615 68.868 -0.019 0.000 0.863 28 T HN 0.636 nan 8.240 nan 0.000 0.422 29 K N 0.244 120.619 120.400 -0.041 0.000 2.116 29 K HA 0.164 4.484 4.320 0.000 0.000 0.203 29 K C 2.302 178.858 176.600 -0.073 0.000 1.052 29 K CA 1.122 57.373 56.287 -0.060 0.000 0.952 29 K CB -0.247 32.220 32.500 -0.056 0.000 0.729 29 K HN 0.407 nan 8.250 nan 0.000 0.446 30 I N 1.462 121.997 120.570 -0.059 0.000 2.399 30 I HA -0.324 3.846 4.170 0.000 0.000 0.254 30 I C 2.439 178.512 176.117 -0.074 0.000 1.146 30 I CA 1.167 62.426 61.300 -0.068 0.000 1.412 30 I CB -0.450 37.518 38.000 -0.053 0.000 1.076 30 I HN 0.180 nan 8.210 nan 0.000 0.432 31 A N 0.547 123.333 122.820 -0.057 0.000 1.861 31 A HA -0.105 4.215 4.320 0.000 0.000 0.212 31 A C 2.386 179.928 177.584 -0.070 0.000 1.199 31 A CA 1.776 53.784 52.037 -0.049 0.000 0.613 31 A CB -0.953 18.030 19.000 -0.028 0.000 0.846 31 A HN 0.337 nan 8.150 nan 0.000 0.446 32 T N 0.908 115.412 114.554 -0.084 0.000 2.607 32 T HA -0.186 4.164 4.350 0.000 0.000 0.267 32 T C 1.712 176.347 174.700 -0.108 0.000 1.049 32 T CA 1.831 63.865 62.100 -0.111 0.000 1.162 32 T CB -0.487 68.318 68.868 -0.105 0.000 0.863 32 T HN 0.185 nan 8.240 nan 0.000 0.424 33 L N 0.601 121.740 121.223 -0.140 0.000 2.131 33 L HA 0.030 4.370 4.340 0.000 0.000 0.210 33 L C 2.086 178.886 176.870 -0.116 0.000 1.092 33 L CA 0.854 55.559 54.840 -0.225 0.000 0.759 33 L CB -0.892 40.996 42.059 -0.285 0.000 0.903 33 L HN 0.210 nan 8.230 nan 0.000 0.435 34 L N 0.789 121.957 121.223 -0.092 0.000 2.642 34 L HA -0.088 4.252 4.340 0.000 0.000 0.236 34 L C 1.067 177.925 176.870 -0.020 0.000 1.169 34 L CA 1.170 55.964 54.840 -0.078 0.000 0.851 34 L CB -1.030 40.979 42.059 -0.083 0.000 0.968 34 L HN 0.525 nan 8.230 nan 0.000 0.453 35 R N -2.637 117.879 120.500 0.026 0.000 2.499 35 R HA 0.269 4.609 4.340 0.000 0.000 0.252 35 R C 0.603 177.031 176.300 0.213 0.000 1.309 35 R CA 0.115 56.296 56.100 0.135 0.000 1.425 35 R CB -0.865 29.515 30.300 0.134 0.000 1.392 35 R HN -0.002 nan 8.270 nan 0.000 0.766 36 G N 2.195 111.162 108.800 0.278 0.000 2.424 36 G HA2 -0.369 3.591 3.960 0.000 0.000 0.290 36 G HA3 -0.369 3.591 3.960 0.000 0.000 0.290 36 G C 0.583 175.557 174.900 0.122 0.000 0.912 36 G CA 1.241 46.532 45.100 0.318 0.000 1.142 36 G HN 0.490 nan 8.290 nan 0.000 0.501 37 K N 0.131 120.508 120.400 -0.038 0.000 2.334 37 K HA 0.053 4.373 4.320 0.000 0.000 0.195 37 K C 2.192 178.717 176.600 -0.125 0.000 1.045 37 K CA 1.143 57.203 56.287 -0.377 0.000 1.004 37 K CB -0.096 32.155 32.500 -0.414 0.000 0.837 37 K HN 0.700 nan 8.250 nan 0.000 0.510 38 H N 0.014 119.013 119.070 -0.119 0.000 2.548 38 H HA 0.104 4.660 4.556 0.000 0.000 0.268 38 H C -0.591 174.727 175.328 -0.015 0.000 0.975 38 H CA 0.086 56.097 56.048 -0.061 0.000 1.195 38 H CB -0.192 29.547 29.762 -0.038 0.000 1.397 38 H HN 0.037 nan 8.280 nan 0.000 0.572 39 R N 1.494 121.701 120.500 -0.487 0.000 2.439 39 R HA 0.347 4.687 4.340 0.000 0.000 0.310 39 R C -2.547 173.701 176.300 -0.085 0.000 0.955 39 R CA -2.101 53.804 56.100 -0.325 0.000 0.853 39 R CB 1.246 31.281 30.300 -0.442 0.000 1.171 39 R HN -0.133 nan 8.270 nan 0.000 0.449 40 P HA -0.134 nan 4.420 nan 0.000 0.278 40 P C -0.352 176.980 177.300 0.052 0.000 1.366 40 P CA 0.776 63.891 63.100 0.024 0.000 0.750 40 P CB 0.208 31.914 31.700 0.010 0.000 1.271 41 D N -1.397 119.040 120.400 0.061 0.000 2.338 41 D HA -0.063 4.577 4.640 0.000 0.000 0.208 41 D C 0.444 176.808 176.300 0.108 0.000 0.997 41 D CA -0.378 53.662 54.000 0.066 0.000 0.880 41 D CB -0.319 40.507 40.800 0.043 0.000 0.980 41 D HN 0.125 nan 8.370 nan 0.000 0.509 42 W N 1.965 123.236 121.300 -0.049 0.000 2.635 42 W HA -0.061 4.599 4.660 0.000 0.000 0.329 42 W C -1.121 175.377 176.519 -0.035 0.000 1.004 42 W CA 0.906 58.230 57.345 -0.035 0.000 1.150 42 W CB 0.304 29.741 29.460 -0.039 0.000 1.098 42 W HN -0.100 nan 8.180 nan 0.000 0.553 43 T N 8.792 122.915 114.554 -0.718 0.000 3.103 43 T HA 0.132 4.482 4.350 0.000 0.000 0.352 43 T C -2.304 171.761 174.700 -1.058 0.000 1.048 43 T CA -0.851 60.801 62.100 -0.748 0.000 1.175 43 T CB 1.357 70.035 68.868 -0.316 0.000 1.029 43 T HN 0.229 nan 8.240 nan 0.000 0.498 44 P HA 0.023 nan 4.420 nan 0.000 0.248 44 P C -0.258 176.775 177.300 -0.445 0.000 1.254 44 P CA 0.555 63.010 63.100 -1.076 0.000 1.252 44 P CB -0.925 30.464 31.700 -0.518 0.000 1.465 45 N N 1.190 119.686 118.700 -0.339 0.000 5.453 45 N HA 0.023 4.763 4.740 0.000 0.000 0.251 45 N C -0.542 174.895 175.510 -0.121 0.000 0.772 45 N CA -0.370 52.584 53.050 -0.160 0.000 1.561 45 N CB -1.140 37.274 38.487 -0.122 0.000 1.805 45 N HN 0.156 nan 8.380 nan 0.000 0.812 46 V N 1.077 120.942 119.914 -0.082 0.000 3.558 46 V HA 0.467 4.587 4.120 0.000 0.000 0.269 46 V C 0.494 176.588 176.094 0.000 0.000 1.841 46 V CA 1.422 63.698 62.300 -0.041 0.000 1.083 46 V CB -0.137 31.653 31.823 -0.054 0.000 0.967 46 V HN 1.984 nan 8.190 nan 0.000 0.324 47 A N 1.334 124.161 122.820 0.011 0.000 3.243 47 A HA -0.156 4.164 4.320 0.000 0.000 0.260 47 A C 0.599 178.234 177.584 0.085 0.000 1.365 47 A CA 1.383 53.447 52.037 0.046 0.000 0.771 47 A CB -2.390 16.629 19.000 0.031 0.000 1.025 47 A HN 1.897 nan 8.150 nan 0.000 0.527 48 M N -0.893 118.763 119.600 0.094 0.000 2.563 48 M HA 0.466 4.946 4.480 0.000 0.000 0.231 48 M C 1.007 177.415 176.300 0.180 0.000 1.136 48 M CA 0.008 55.383 55.300 0.125 0.000 1.026 48 M CB -1.354 31.300 32.600 0.090 0.000 1.597 48 M HN 1.219 nan 8.290 nan 0.000 0.495 49 G N 0.486 109.395 108.800 0.182 0.000 2.667 49 G HA2 0.265 4.225 3.960 0.000 0.000 0.250 49 G HA3 0.265 4.225 3.960 0.000 0.000 0.250 49 G C -0.777 174.234 174.900 0.186 0.000 1.212 49 G CA -0.469 44.745 45.100 0.189 0.000 0.874 49 G HN 0.345 nan 8.290 nan 0.000 0.561 50 D N -1.109 119.397 120.400 0.177 0.000 2.398 50 D HA 0.425 5.065 4.640 0.000 0.000 0.247 50 D C -0.402 175.960 176.300 0.104 0.000 1.227 50 D CA 0.397 54.503 54.000 0.178 0.000 0.980 50 D CB 0.491 41.354 40.800 0.106 0.000 1.106 50 D HN 0.064 nan 8.370 nan 0.000 0.493 51 F N 0.080 119.840 119.950 -0.315 0.000 2.458 51 F HA 0.417 4.944 4.527 0.000 0.000 0.336 51 F C -0.106 175.450 175.800 -0.407 0.000 1.114 51 F CA -0.837 56.836 58.000 -0.546 0.000 0.987 51 F CB 1.370 39.587 39.000 -1.305 0.000 1.130 51 F HN -0.105 nan 8.300 nan 0.000 0.458 52 V N 4.461 124.267 119.914 -0.180 0.000 2.495 52 V HA 0.581 4.701 4.120 0.000 0.000 0.298 52 V C -0.709 175.348 176.094 -0.061 0.000 1.031 52 V CA -0.844 61.394 62.300 -0.105 0.000 0.871 52 V CB 1.930 33.684 31.823 -0.114 0.000 0.988 52 V HN 0.448 nan 8.190 nan 0.000 0.432 53 V N 5.472 125.406 119.914 0.034 0.000 2.407 53 V HA 0.506 4.626 4.120 0.000 0.000 0.291 53 V C -0.300 175.841 176.094 0.079 0.000 1.018 53 V CA -0.563 61.828 62.300 0.152 0.000 0.842 53 V CB 1.844 33.856 31.823 0.315 0.000 0.996 53 V HN 0.610 nan 8.190 nan 0.000 0.426 54 V N 5.556 125.535 119.914 0.110 0.000 2.513 54 V HA 0.662 4.782 4.120 0.000 0.000 0.299 54 V C -0.062 176.139 176.094 0.177 0.000 1.035 54 V CA -0.541 61.803 62.300 0.074 0.000 0.889 54 V CB 1.952 33.788 31.823 0.021 0.000 0.988 54 V HN 0.594 nan 8.190 nan 0.000 0.440 55 V N 3.670 123.645 119.914 0.102 0.000 3.155 55 V HA 0.566 4.686 4.120 0.000 0.000 0.313 55 V C 0.445 176.594 176.094 0.091 0.000 1.162 55 V CA -0.583 61.800 62.300 0.139 0.000 1.048 55 V CB 1.893 33.765 31.823 0.080 0.000 1.092 55 V HN 1.106 nan 8.190 nan 0.000 0.447 56 N N 0.883 119.640 118.700 0.095 0.000 2.696 56 N HA -0.171 4.569 4.740 0.000 0.000 0.256 56 N C 0.171 175.717 175.510 0.060 0.000 1.031 56 N CA 0.309 53.398 53.050 0.066 0.000 0.730 56 N CB -0.384 38.130 38.487 0.045 0.000 0.894 56 N HN 1.024 nan 8.380 nan 0.000 0.544 57 A N 1.532 124.396 122.820 0.074 0.000 2.398 57 A HA 0.261 4.581 4.320 0.000 0.000 0.264 57 A C 0.891 178.500 177.584 0.041 0.000 1.564 57 A CA 0.826 52.896 52.037 0.055 0.000 0.828 57 A CB -0.080 18.954 19.000 0.058 0.000 1.444 57 A HN 0.831 nan 8.150 nan 0.000 0.565 58 D N -2.104 118.316 120.400 0.033 0.000 3.551 58 D HA -0.338 4.302 4.640 0.000 0.000 0.248 58 D C 0.070 176.384 176.300 0.023 0.000 1.937 58 D CA 1.461 55.475 54.000 0.024 0.000 1.068 58 D CB -0.700 40.113 40.800 0.022 0.000 0.837 58 D HN 0.821 nan 8.370 nan 0.000 0.985 59 K N -1.981 118.430 120.400 0.019 0.000 3.557 59 K HA -0.249 4.071 4.320 0.000 0.000 0.292 59 K C 0.687 177.298 176.600 0.018 0.000 1.167 59 K CA 1.706 58.004 56.287 0.018 0.000 1.048 59 K CB -2.166 30.346 32.500 0.020 0.000 1.368 59 K HN 0.663 nan 8.250 nan 0.000 0.425 60 I N 3.050 123.632 120.570 0.020 0.000 2.906 60 I HA -0.115 4.055 4.170 0.000 0.000 0.301 60 I C 1.239 177.368 176.117 0.020 0.000 1.221 60 I CA 0.229 61.542 61.300 0.021 0.000 1.435 60 I CB 0.016 38.033 38.000 0.027 0.000 1.345 60 I HN -0.008 nan 8.210 nan 0.000 0.558 61 R N 4.724 125.235 120.500 0.018 0.000 2.623 61 R HA 0.241 4.581 4.340 0.000 0.000 0.271 61 R C -0.574 175.738 176.300 0.020 0.000 1.043 61 R CA -0.128 55.982 56.100 0.016 0.000 1.083 61 R CB 1.154 31.462 30.300 0.012 0.000 0.974 61 R HN 0.514 nan 8.270 nan 0.000 0.436 62 V N 4.737 124.662 119.914 0.019 0.000 2.462 62 V HA 0.126 4.246 4.120 0.000 0.000 0.288 62 V C 0.644 176.747 176.094 0.016 0.000 1.020 62 V CA -0.298 62.015 62.300 0.022 0.000 0.857 62 V CB 1.436 33.276 31.823 0.029 0.000 1.013 62 V HN 1.002 nan 8.190 nan 0.000 0.431 63 T N 4.510 119.072 114.554 0.013 0.000 5.747 63 T HA -0.171 4.179 4.350 0.000 0.000 0.212 63 T C 1.290 175.995 174.700 0.008 0.000 1.172 63 T CA 1.237 63.342 62.100 0.009 0.000 0.825 63 T CB -0.929 67.942 68.868 0.006 0.000 0.755 63 T HN 1.207 nan 8.240 nan 0.000 0.268 64 G N 1.071 109.875 108.800 0.006 0.000 2.466 64 G HA2 0.122 4.082 3.960 0.000 0.000 0.204 64 G HA3 0.122 4.082 3.960 0.000 0.000 0.204 64 G C -0.127 174.777 174.900 0.006 0.000 1.600 64 G CA -0.128 44.974 45.100 0.005 0.000 1.038 64 G HN 0.798 nan 8.290 nan 0.000 0.515 65 K N 0.533 120.936 120.400 0.005 0.000 2.480 65 K HA 0.290 4.610 4.320 0.000 0.000 0.241 65 K C 0.403 177.009 176.600 0.009 0.000 1.261 65 K CA -0.022 56.269 56.287 0.007 0.000 1.193 65 K CB 0.694 33.196 32.500 0.005 0.000 1.598 65 K HN 0.278 nan 8.250 nan 0.000 0.278 66 K N 0.834 121.242 120.400 0.013 0.000 2.361 66 K HA 0.144 4.464 4.320 0.000 0.000 0.194 66 K C 0.175 176.793 176.600 0.029 0.000 1.032 66 K CA -0.039 56.259 56.287 0.018 0.000 1.048 66 K CB 0.248 32.760 32.500 0.021 0.000 0.842 66 K HN 0.354 nan 8.250 nan 0.000 0.526 67 L N 2.211 123.448 121.223 0.025 0.000 2.456 67 L HA -0.027 4.313 4.340 0.000 0.000 0.277 67 L C 0.402 177.286 176.870 0.022 0.000 1.124 67 L CA 0.629 55.484 54.840 0.025 0.000 0.880 67 L CB 0.040 42.109 42.059 0.016 0.000 1.192 67 L HN 0.356 nan 8.230 nan 0.000 0.463 68 E N 0.370 120.588 120.200 0.030 0.000 4.372 68 E HA -0.291 4.059 4.350 0.000 0.000 0.152 68 E C 1.357 177.973 176.600 0.026 0.000 0.960 68 E CA 1.278 57.694 56.400 0.026 0.000 2.654 68 E CB -0.752 28.957 29.700 0.015 0.000 1.572 68 E HN 0.770 nan 8.360 nan 0.000 0.605 69 Q N 1.104 120.916 119.800 0.019 0.000 2.170 69 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 69 Q C 1.218 177.224 176.000 0.009 0.000 0.976 69 Q CA 1.101 56.911 55.803 0.011 0.000 0.858 69 Q CB -0.117 28.624 28.738 0.006 0.000 0.907 69 Q HN 0.191 nan 8.270 nan 0.000 0.433 70 K N 0.988 121.400 120.400 0.021 0.000 2.276 70 K HA 0.321 4.641 4.320 0.000 0.000 0.283 70 K C -0.897 175.729 176.600 0.043 0.000 1.044 70 K CA -0.020 56.272 56.287 0.008 0.000 0.944 70 K CB 0.521 33.036 32.500 0.025 0.000 1.012 70 K HN -0.077 nan 8.250 nan 0.000 0.472 71 I N 4.406 124.965 120.570 -0.018 0.000 2.545 71 I HA 0.229 4.399 4.170 0.000 0.000 0.292 71 I C -1.114 174.969 176.117 -0.056 0.000 1.040 71 I CA -1.188 60.136 61.300 0.040 0.000 1.068 71 I CB 1.457 39.472 38.000 0.024 0.000 1.251 71 I HN 0.547 nan 8.210 nan 0.000 0.424 72 Y N 3.213 123.475 120.300 -0.063 0.000 2.326 72 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 72 Y C 0.577 176.464 175.900 -0.022 0.000 1.023 72 Y CA -0.456 57.591 58.100 -0.088 0.000 1.143 72 Y CB 1.613 39.992 38.460 -0.136 0.000 1.183 72 Y HN 0.383 nan 8.280 nan 0.000 0.485 73 T N 5.296 119.899 114.554 0.082 0.000 2.795 73 T HA 0.473 4.823 4.350 0.000 0.000 0.282 73 T C -0.375 174.407 174.700 0.137 0.000 0.980 73 T CA -0.838 61.319 62.100 0.096 0.000 1.012 73 T CB 0.535 69.438 68.868 0.058 0.000 0.936 73 T HN 0.502 nan 8.240 nan 0.000 0.457 74 R N 3.021 123.605 120.500 0.139 0.000 2.680 74 R HA 0.209 4.549 4.340 0.000 0.000 0.278 74 R C -1.634 174.750 176.300 0.140 0.000 1.582 74 R CA -0.683 55.497 56.100 0.133 0.000 1.177 74 R CB 0.486 30.851 30.300 0.108 0.000 1.232 74 R HN 0.673 nan 8.270 nan 0.000 0.528 75 Y N 3.981 124.308 120.300 0.045 0.000 2.531 75 Y HA 0.147 4.697 4.550 0.000 0.000 0.347 75 Y C 0.526 176.457 175.900 0.050 0.000 1.024 75 Y CA 0.307 58.433 58.100 0.043 0.000 1.306 75 Y CB 0.624 39.105 38.460 0.036 0.000 1.149 75 Y HN 0.628 nan 8.280 nan 0.000 0.527 76 S N 3.437 118.848 115.700 -0.481 0.000 2.629 76 S HA 0.213 4.683 4.470 0.000 0.000 0.250 76 S C 1.414 175.468 174.600 -0.909 0.000 1.318 76 S CA 0.256 58.179 58.200 -0.463 0.000 0.970 76 S CB -0.021 63.050 63.200 -0.215 0.000 0.996 76 S HN 1.021 nan 8.310 nan 0.000 0.563 77 G N -1.562 107.059 108.800 -0.298 0.000 2.944 77 G HA2 0.283 4.243 3.960 0.000 0.000 0.220 77 G HA3 0.283 4.243 3.960 0.000 0.000 0.220 77 G C -0.242 174.668 174.900 0.017 0.000 1.100 77 G CA -0.114 44.870 45.100 -0.193 0.000 0.780 77 G HN 0.535 nan 8.290 nan 0.000 0.539 78 Y N 0.783 120.998 120.300 -0.142 0.000 2.340 78 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 78 Y C -1.980 173.955 175.900 0.059 0.000 1.321 78 Y CA -2.956 55.130 58.100 -0.023 0.000 1.433 78 Y CB 0.059 38.500 38.460 -0.032 0.000 1.373 78 Y HN -0.146 nan 8.280 nan 0.000 0.538 79 P HA 0.185 nan 4.420 nan 0.000 0.269 79 P C 0.390 177.779 177.300 0.149 0.000 1.252 79 P CA 1.072 64.260 63.100 0.147 0.000 0.780 79 P CB 0.184 31.938 31.700 0.091 0.000 0.829 80 G N 3.150 112.047 108.800 0.161 0.000 2.162 80 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 80 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 80 G C 0.913 175.899 174.900 0.144 0.000 0.976 80 G CA -0.050 45.128 45.100 0.130 0.000 0.655 80 G HN 0.769 nan 8.290 nan 0.000 0.533 81 G N -0.338 108.574 108.800 0.188 0.000 3.340 81 G HA2 0.404 4.364 3.960 0.000 0.000 0.240 81 G HA3 0.404 4.364 3.960 0.000 0.000 0.240 81 G C 0.441 175.435 174.900 0.156 0.000 1.327 81 G CA 0.342 45.514 45.100 0.119 0.000 1.170 81 G HN 1.011 nan 8.290 nan 0.000 0.520 82 L N 0.430 121.792 121.223 0.231 0.000 2.302 82 L HA 0.438 4.778 4.340 0.000 0.000 0.285 82 L C 0.275 177.222 176.870 0.127 0.000 1.090 82 L CA -0.688 54.297 54.840 0.242 0.000 0.866 82 L CB 0.495 42.679 42.059 0.207 0.000 1.244 82 L HN -0.104 nan 8.230 nan 0.000 0.435 83 K N 4.688 125.148 120.400 0.100 0.000 2.234 83 K HA 0.320 4.640 4.320 0.000 0.000 0.282 83 K C -0.611 176.034 176.600 0.074 0.000 1.039 83 K CA -0.474 55.854 56.287 0.068 0.000 0.928 83 K CB 0.709 33.237 32.500 0.046 0.000 1.039 83 K HN 0.539 nan 8.250 nan 0.000 0.470 84 K N 4.510 124.946 120.400 0.060 0.000 2.185 84 K HA 0.421 4.741 4.320 0.000 0.000 0.269 84 K C -0.524 176.112 176.600 0.060 0.000 0.987 84 K CA -0.490 55.834 56.287 0.063 0.000 0.865 84 K CB 1.230 33.758 32.500 0.047 0.000 1.090 84 K HN 0.475 nan 8.250 nan 0.000 0.450 85 I N 5.294 125.915 120.570 0.086 0.000 2.468 85 I HA 0.262 4.432 4.170 0.000 0.000 0.285 85 I C -2.275 173.904 176.117 0.103 0.000 1.039 85 I CA -2.455 58.885 61.300 0.066 0.000 1.074 85 I CB 2.155 40.177 38.000 0.037 0.000 1.228 85 I HN 0.369 nan 8.210 nan 0.000 0.436 86 P HA 0.041 nan 4.420 nan 0.000 0.278 86 P C 0.829 178.171 177.300 0.070 0.000 1.238 86 P CA -0.439 62.709 63.100 0.081 0.000 0.794 86 P CB 1.714 33.438 31.700 0.040 0.000 0.955 87 L N 3.141 124.443 121.223 0.132 0.000 1.991 87 L HA -0.233 4.107 4.340 0.000 0.000 0.221 87 L C 2.004 178.866 176.870 -0.013 0.000 1.079 87 L CA 2.311 57.203 54.840 0.088 0.000 0.778 87 L CB -1.380 40.768 42.059 0.147 0.000 0.893 87 L HN 0.505 nan 8.230 nan 0.000 0.437 88 E N -0.618 119.585 120.200 0.005 0.000 2.301 88 E HA -0.259 4.091 4.350 0.000 0.000 0.202 88 E C 1.875 178.454 176.600 -0.036 0.000 1.017 88 E CA 1.148 57.541 56.400 -0.013 0.000 0.831 88 E CB 0.046 29.744 29.700 -0.004 0.000 0.742 88 E HN 0.536 nan 8.360 nan 0.000 0.491 89 K N -0.293 120.078 120.400 -0.048 0.000 2.211 89 K HA 0.068 4.388 4.320 0.000 0.000 0.201 89 K C 1.995 178.531 176.600 -0.106 0.000 1.052 89 K CA 0.300 56.546 56.287 -0.068 0.000 0.973 89 K CB -0.044 32.422 32.500 -0.056 0.000 0.766 89 K HN 0.157 nan 8.250 nan 0.000 0.466 90 M N 0.903 120.411 119.600 -0.153 0.000 2.117 90 M HA -0.078 4.402 4.480 0.000 0.000 0.262 90 M C 2.248 178.477 176.300 -0.117 0.000 1.065 90 M CA 1.360 56.537 55.300 -0.205 0.000 1.114 90 M CB -0.659 31.670 32.600 -0.452 0.000 1.361 90 M HN 0.067 nan 8.290 nan 0.000 0.408 91 L N -0.561 120.608 121.223 -0.089 0.000 2.023 91 L HA -0.112 4.228 4.340 0.000 0.000 0.205 91 L C 2.630 179.475 176.870 -0.042 0.000 1.073 91 L CA 1.129 55.941 54.840 -0.047 0.000 0.745 91 L CB -1.012 41.030 42.059 -0.029 0.000 0.900 91 L HN 0.231 nan 8.230 nan 0.000 0.435 92 A N -1.567 121.223 122.820 -0.051 0.000 2.139 92 A HA -0.155 4.165 4.320 0.000 0.000 0.221 92 A C 1.220 178.756 177.584 -0.080 0.000 1.159 92 A CA 1.852 53.858 52.037 -0.052 0.000 0.662 92 A CB -0.426 18.544 19.000 -0.050 0.000 0.796 92 A HN 0.402 nan 8.150 nan 0.000 0.463 93 T N -1.507 112.979 114.554 -0.115 0.000 3.548 93 T HA 0.467 4.817 4.350 0.000 0.000 0.329 93 T C -0.915 173.665 174.700 -0.200 0.000 0.960 93 T CA -0.389 61.577 62.100 -0.222 0.000 1.041 93 T CB 0.019 68.695 68.868 -0.319 0.000 1.065 93 T HN 0.437 nan 8.240 nan 0.000 0.459 94 H N 2.843 121.890 119.070 -0.038 0.000 2.933 94 H HA -0.084 4.472 4.556 0.000 0.000 0.301 94 H C -2.052 173.242 175.328 -0.056 0.000 1.280 94 H CA 0.898 56.921 56.048 -0.041 0.000 1.155 94 H CB -1.546 28.186 29.762 -0.050 0.000 1.379 94 H HN 0.545 nan 8.280 nan 0.000 0.419 95 P HA -0.217 nan 4.420 nan 0.000 0.218 95 P C 1.511 178.822 177.300 0.018 0.000 1.146 95 P CA 1.947 65.056 63.100 0.016 0.000 0.813 95 P CB 0.337 32.048 31.700 0.019 0.000 0.778 96 E N 1.344 121.561 120.200 0.029 0.000 2.110 96 E HA -0.188 4.162 4.350 0.000 0.000 0.193 96 E C 2.002 178.610 176.600 0.014 0.000 0.988 96 E CA 0.962 57.365 56.400 0.005 0.000 0.804 96 E CB -1.071 28.612 29.700 -0.028 0.000 0.745 96 E HN 0.301 nan 8.360 nan 0.000 0.458 97 R N 0.841 121.354 120.500 0.021 0.000 2.127 97 R HA -0.062 4.278 4.340 0.000 0.000 0.238 97 R C 2.567 178.916 176.300 0.081 0.000 1.134 97 R CA 1.330 57.460 56.100 0.049 0.000 0.975 97 R CB -0.573 29.740 30.300 0.021 0.000 0.865 97 R HN 0.088 nan 8.270 nan 0.000 0.447 98 V N 1.329 121.245 119.914 0.004 0.000 2.392 98 V HA -0.234 3.886 4.120 0.000 0.000 0.249 98 V C 2.255 178.445 176.094 0.161 0.000 1.059 98 V CA 1.423 63.747 62.300 0.041 0.000 1.051 98 V CB -0.447 31.379 31.823 0.004 0.000 0.658 98 V HN 0.279 nan 8.190 nan 0.000 0.455 99 L N 0.155 121.443 121.223 0.108 0.000 2.084 99 L HA -0.022 4.318 4.340 0.000 0.000 0.202 99 L C 2.563 179.516 176.870 0.139 0.000 1.074 99 L CA 1.782 56.683 54.840 0.101 0.000 0.757 99 L CB -1.183 40.901 42.059 0.041 0.000 0.918 99 L HN 0.424 nan 8.230 nan 0.000 0.444 100 E N -1.242 119.039 120.200 0.134 0.000 2.187 100 E HA -0.291 4.059 4.350 0.000 0.000 0.199 100 E C 1.943 178.747 176.600 0.340 0.000 1.004 100 E CA 1.210 57.747 56.400 0.228 0.000 0.813 100 E CB -0.153 29.694 29.700 0.246 0.000 0.736 100 E HN 0.553 nan 8.360 nan 0.000 0.468 101 H N 0.408 119.593 119.070 0.191 0.000 2.266 101 H HA 0.069 4.625 4.556 0.000 0.000 0.309 101 H C 2.250 177.659 175.328 0.135 0.000 1.054 101 H CA 1.441 57.591 56.048 0.170 0.000 1.328 101 H CB -0.277 29.647 29.762 0.270 0.000 1.407 101 H HN 0.157 nan 8.280 nan 0.000 0.508 102 A N 0.540 123.559 122.820 0.332 0.000 2.082 102 A HA -0.211 4.109 4.320 0.000 0.000 0.224 102 A C 2.705 180.364 177.584 0.124 0.000 1.179 102 A CA 2.314 54.466 52.037 0.193 0.000 0.670 102 A CB -0.955 18.132 19.000 0.144 0.000 0.817 102 A HN 0.286 nan 8.150 nan 0.000 0.475 103 V N -0.504 119.491 119.914 0.135 0.000 2.326 103 V HA -0.154 3.966 4.120 0.000 0.000 0.238 103 V C 2.316 178.478 176.094 0.112 0.000 1.038 103 V CA 1.750 64.116 62.300 0.110 0.000 1.032 103 V CB -0.715 31.173 31.823 0.109 0.000 0.675 103 V HN 0.710 nan 8.190 nan 0.000 0.467 104 K N 0.977 121.480 120.400 0.172 0.000 2.066 104 K HA -0.275 4.045 4.320 0.000 0.000 0.221 104 K C 1.570 178.140 176.600 -0.050 0.000 1.056 104 K CA 2.322 58.614 56.287 0.008 0.000 0.950 104 K CB -0.885 31.408 32.500 -0.345 0.000 0.726 104 K HN 0.537 nan 8.250 nan 0.000 0.456 105 G N 0.135 108.898 108.800 -0.062 0.000 3.318 105 G HA2 0.013 3.973 3.960 0.000 0.000 0.230 105 G HA3 0.013 3.973 3.960 0.000 0.000 0.230 105 G C 0.798 175.695 174.900 -0.006 0.000 1.317 105 G CA -0.112 44.963 45.100 -0.041 0.000 1.197 105 G HN 0.305 nan 8.290 nan 0.000 0.514 106 M N -0.813 118.789 119.600 0.004 0.000 2.139 106 M HA 0.301 4.781 4.480 0.000 0.000 0.343 106 M C 0.442 176.745 176.300 0.005 0.000 0.886 106 M CA 0.292 55.595 55.300 0.006 0.000 1.134 106 M CB 0.395 33.003 32.600 0.013 0.000 2.064 106 M HN 0.037 nan 8.290 nan 0.000 0.699 107 L N 1.809 123.040 121.223 0.013 0.000 2.431 107 L HA 0.436 4.776 4.340 0.000 0.000 0.260 107 L C -1.655 175.224 176.870 0.014 0.000 1.098 107 L CA -1.821 53.032 54.840 0.021 0.000 0.800 107 L CB -0.059 42.026 42.059 0.044 0.000 1.210 107 L HN -0.042 nan 8.230 nan 0.000 0.465 108 P HA 0.050 nan 4.420 nan 0.000 0.281 108 P C -0.650 176.653 177.300 0.006 0.000 1.274 108 P CA 0.010 63.125 63.100 0.025 0.000 0.794 108 P CB 0.784 32.515 31.700 0.051 0.000 1.201 109 K N -1.453 118.947 120.400 0.001 0.000 2.425 109 K HA 0.249 4.569 4.320 0.000 0.000 0.201 109 K C 1.477 178.068 176.600 -0.015 0.000 1.128 109 K CA 0.131 56.409 56.287 -0.016 0.000 1.000 109 K CB -0.005 32.482 32.500 -0.021 0.000 0.961 109 K HN 0.476 nan 8.250 nan 0.000 0.555 110 G N 2.204 111.002 108.800 -0.003 0.000 2.393 110 G HA2 -0.030 3.930 3.960 0.000 0.000 0.268 110 G HA3 -0.030 3.930 3.960 0.000 0.000 0.268 110 G C -1.614 173.282 174.900 -0.006 0.000 1.472 110 G CA -0.475 44.623 45.100 -0.004 0.000 1.059 110 G HN -0.101 nan 8.290 nan 0.000 0.555 111 P HA 0.016 nan 4.420 nan 0.000 0.220 111 P C 2.051 179.353 177.300 0.003 0.000 1.152 111 P CA 0.173 63.271 63.100 -0.003 0.000 0.812 111 P CB 0.095 31.794 31.700 -0.002 0.000 0.792 112 L N -0.081 121.147 121.223 0.007 0.000 1.988 112 L HA 0.029 4.369 4.340 0.000 0.000 0.207 112 L C 2.341 179.225 176.870 0.023 0.000 1.071 112 L CA 2.299 57.147 54.840 0.014 0.000 0.744 112 L CB -1.654 40.415 42.059 0.017 0.000 0.893 112 L HN -0.043 nan 8.230 nan 0.000 0.433 113 G N -1.194 107.622 108.800 0.027 0.000 2.516 113 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 113 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 113 G C 1.809 176.728 174.900 0.031 0.000 1.107 113 G CA 0.873 45.993 45.100 0.033 0.000 0.747 113 G HN 0.365 nan 8.290 nan 0.000 0.567 114 R N -0.047 120.461 120.500 0.013 0.000 2.066 114 R HA 0.121 4.461 4.340 0.000 0.000 0.224 114 R C 2.584 178.919 176.300 0.058 0.000 1.122 114 R CA 0.659 56.761 56.100 0.004 0.000 0.974 114 R CB -0.267 30.018 30.300 -0.024 0.000 0.871 114 R HN 0.309 nan 8.270 nan 0.000 0.435 115 R N 0.778 121.296 120.500 0.030 0.000 2.081 115 R HA -0.081 4.259 4.340 0.000 0.000 0.235 115 R C 1.954 178.248 176.300 -0.010 0.000 1.131 115 R CA 1.321 57.431 56.100 0.016 0.000 0.960 115 R CB -0.298 30.004 30.300 0.003 0.000 0.856 115 R HN 0.263 nan 8.270 nan 0.000 0.436 116 L N 0.411 121.631 121.223 -0.006 0.000 2.456 116 L HA -0.114 4.226 4.340 0.000 0.000 0.224 116 L C 2.047 178.881 176.870 -0.060 0.000 1.148 116 L CA 0.485 55.289 54.840 -0.061 0.000 0.825 116 L CB -0.400 41.649 42.059 -0.017 0.000 0.937 116 L HN 0.229 nan 8.230 nan 0.000 0.450 117 F N 1.389 121.264 119.950 -0.125 0.000 2.234 117 F HA -0.127 4.400 4.527 0.000 0.000 0.296 117 F C 2.280 177.990 175.800 -0.150 0.000 1.089 117 F CA 1.272 59.197 58.000 -0.124 0.000 1.343 117 F CB -0.018 38.923 39.000 -0.098 0.000 1.040 117 F HN -0.101 nan 8.300 nan 0.000 0.498 118 K N -0.199 120.159 120.400 -0.070 0.000 2.360 118 K HA -0.079 4.241 4.320 0.000 0.000 0.201 118 K C 1.257 177.670 176.600 -0.313 0.000 1.046 118 K CA 0.637 56.834 56.287 -0.150 0.000 0.945 118 K CB -0.192 32.276 32.500 -0.054 0.000 0.750 118 K HN 0.104 nan 8.250 nan 0.000 0.464 119 R N 1.071 121.314 120.500 -0.428 0.000 2.423 119 R HA 0.136 4.476 4.340 0.000 0.000 0.248 119 R C -0.067 175.896 176.300 -0.561 0.000 1.019 119 R CA 0.142 55.805 56.100 -0.728 0.000 1.119 119 R CB -0.095 29.719 30.300 -0.809 0.000 1.176 119 R HN 0.108 nan 8.270 nan 0.000 0.526 120 L N 1.036 121.974 121.223 -0.475 0.000 2.457 120 L HA 0.441 4.781 4.340 0.000 0.000 0.266 120 L C -1.424 175.201 176.870 -0.409 0.000 0.979 120 L CA -0.644 53.941 54.840 -0.425 0.000 0.857 120 L CB 1.712 43.475 42.059 -0.494 0.000 1.213 120 L HN -0.180 nan 8.230 nan 0.000 0.418 121 K N 3.340 123.595 120.400 -0.241 0.000 2.240 121 K HA 0.689 5.009 4.320 0.000 0.000 0.271 121 K C -0.916 175.513 176.600 -0.285 0.000 1.018 121 K CA -0.222 55.924 56.287 -0.236 0.000 0.874 121 K CB 1.939 34.481 32.500 0.069 0.000 1.098 121 K HN 0.385 nan 8.250 nan 0.000 0.458 122 V N 4.788 124.351 119.914 -0.585 0.000 2.656 122 V HA 0.545 4.665 4.120 0.000 0.000 0.307 122 V C -1.360 174.341 176.094 -0.656 0.000 1.051 122 V CA -0.898 61.153 62.300 -0.417 0.000 0.893 122 V CB 1.215 32.910 31.823 -0.213 0.000 0.999 122 V HN 0.587 nan 8.190 nan 0.000 0.426 123 Y N 1.258 121.576 120.300 0.030 0.000 2.534 123 Y HA 0.714 5.264 4.550 0.000 0.000 0.345 123 Y C 0.277 176.203 175.900 0.044 0.000 1.031 123 Y CA -1.239 56.888 58.100 0.044 0.000 1.022 123 Y CB 1.869 40.374 38.460 0.074 0.000 1.292 123 Y HN 0.667 nan 8.280 nan 0.000 0.459 124 A N 2.022 124.954 122.820 0.188 0.000 2.666 124 A HA 0.542 4.862 4.320 0.000 0.000 0.301 124 A C 0.757 178.419 177.584 0.130 0.000 1.470 124 A CA 0.528 52.639 52.037 0.123 0.000 1.159 124 A CB -1.116 17.936 19.000 0.086 0.000 1.116 124 A HN 0.961 nan 8.150 nan 0.000 0.548 125 G N 2.445 111.323 108.800 0.130 0.000 2.666 125 G HA2 0.568 4.528 3.960 0.000 0.000 0.207 125 G HA3 0.568 4.528 3.960 0.000 0.000 0.207 125 G C -1.861 173.081 174.900 0.071 0.000 1.481 125 G CA -0.916 44.247 45.100 0.106 0.000 1.071 125 G HN 0.527 nan 8.290 nan 0.000 0.572 126 P HA 0.161 nan 4.420 nan 0.000 0.285 126 P C -0.918 176.431 177.300 0.082 0.000 1.282 126 P CA 0.285 63.429 63.100 0.074 0.000 0.778 126 P CB 0.137 31.871 31.700 0.058 0.000 1.222 127 D N -2.074 118.393 120.400 0.112 0.000 4.874 127 D HA -0.103 4.537 4.640 0.000 0.000 0.228 127 D C -0.495 175.837 176.300 0.054 0.000 1.423 127 D CA 0.647 54.693 54.000 0.077 0.000 1.130 127 D CB -1.270 39.537 40.800 0.012 0.000 0.564 127 D HN 0.578 nan 8.370 nan 0.000 0.272 128 H N 1.436 120.431 119.070 -0.126 0.000 2.539 128 H HA 0.397 4.953 4.556 0.000 0.000 0.247 128 H C -2.697 172.579 175.328 -0.086 0.000 1.363 128 H CA -2.427 53.453 56.048 -0.280 0.000 1.371 128 H CB 0.149 29.849 29.762 -0.104 0.000 1.438 128 H HN 0.077 nan 8.280 nan 0.000 0.523 129 P HA -0.105 nan 4.420 nan 0.000 0.191 129 P C -0.389 176.963 177.300 0.086 0.000 0.942 129 P CA 1.123 64.154 63.100 -0.113 0.000 1.312 129 P CB -0.883 30.755 31.700 -0.104 0.000 1.452 130 H N 0.261 119.183 119.070 -0.246 0.000 5.363 130 H HA 0.179 4.735 4.556 0.000 0.000 0.772 130 H C -1.954 173.264 175.328 -0.183 0.000 1.974 130 H CA -0.617 55.348 56.048 -0.138 0.000 1.524 130 H CB -0.755 29.010 29.762 0.006 0.000 4.034 130 H HN 0.128 nan 8.280 nan 0.000 0.563 131 Q N 2.936 122.584 119.800 -0.253 0.000 2.340 131 Q HA 0.803 5.143 4.340 0.000 0.000 0.259 131 Q C -0.235 175.578 176.000 -0.312 0.000 0.964 131 Q CA 0.380 56.002 55.803 -0.300 0.000 0.900 131 Q CB 1.266 29.875 28.738 -0.216 0.000 1.228 131 Q HN 0.777 nan 8.270 nan 0.000 0.449 132 A N 3.514 126.081 122.820 -0.422 0.000 2.295 132 A HA 0.373 4.693 4.320 0.000 0.000 0.193 132 A C -0.021 177.300 177.584 -0.439 0.000 1.512 132 A CA 0.359 52.069 52.037 -0.546 0.000 1.103 132 A CB 0.507 18.872 19.000 -1.058 0.000 1.331 132 A HN 0.643 nan 8.150 nan 0.000 0.501 133 Q N -1.288 118.335 119.800 -0.296 0.000 3.011 133 Q HA 0.163 4.503 4.340 0.000 0.000 0.276 133 Q C -1.935 174.074 176.000 0.014 0.000 0.934 133 Q CA -0.305 55.425 55.803 -0.123 0.000 0.835 133 Q CB 0.322 28.991 28.738 -0.115 0.000 1.903 133 Q HN 0.587 nan 8.270 nan 0.000 0.545 134 R N 0.215 120.747 120.500 0.054 0.000 2.570 134 R HA 0.383 4.723 4.340 0.000 0.000 0.246 134 R C -2.783 173.552 176.300 0.058 0.000 1.417 134 R CA -1.340 54.811 56.100 0.085 0.000 1.525 134 R CB 0.609 30.968 30.300 0.098 0.000 1.403 134 R HN 0.185 nan 8.270 nan 0.000 0.754 135 P HA -0.094 nan 4.420 nan 0.000 0.254 135 P C -0.556 176.766 177.300 0.036 0.000 1.467 135 P CA 0.258 63.392 63.100 0.057 0.000 1.281 135 P CB 0.289 32.037 31.700 0.079 0.000 1.754 136 E N 2.742 122.955 120.200 0.021 0.000 2.417 136 E HA -0.055 4.295 4.350 0.000 0.000 0.261 136 E C 0.388 176.991 176.600 0.006 0.000 1.000 136 E CA 0.301 56.705 56.400 0.006 0.000 0.919 136 E CB 0.528 30.230 29.700 0.003 0.000 0.955 136 E HN 0.244 nan 8.360 nan 0.000 0.455 137 K N 3.495 123.893 120.400 -0.003 0.000 4.183 137 K HA 0.514 4.834 4.320 0.000 0.000 0.171 137 K C 0.012 176.608 176.600 -0.007 0.000 1.146 137 K CA -0.318 55.965 56.287 -0.005 0.000 1.795 137 K CB 0.479 32.968 32.500 -0.019 0.000 2.483 137 K HN 0.496 nan 8.250 nan 0.000 0.523 138 L N 0.000 121.215 121.223 -0.013 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 138 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502