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 1u2v_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDXX XXXXXXAGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.476 177.584 -0.179 0.000 1.274 9 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 9 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 10 R N 0.446 120.951 120.500 0.008 0.000 2.127 10 R HA -0.168 4.172 4.340 0.000 0.000 0.238 10 R C 1.740 178.066 176.300 0.044 0.000 1.134 10 R CA 2.334 58.451 56.100 0.029 0.000 0.975 10 R CB -0.547 29.803 30.300 0.083 0.000 0.865 10 R HN 0.770 nan 8.270 nan 0.000 0.447 11 F N -0.790 119.168 119.950 0.013 0.000 2.604 11 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 11 F C 1.499 177.311 175.800 0.020 0.000 1.131 11 F CA 0.232 58.242 58.000 0.017 0.000 1.457 11 F CB -0.076 38.933 39.000 0.014 0.000 1.095 11 F HN -0.172 nan 8.300 nan 0.000 0.574 12 R N 0.826 121.002 120.500 -0.541 0.000 2.300 12 R HA 0.104 4.444 4.340 0.000 0.000 0.199 12 R C 1.634 177.839 176.300 -0.158 0.000 0.920 12 R CA 0.163 56.028 56.100 -0.391 0.000 1.046 12 R CB -0.125 29.866 30.300 -0.514 0.000 0.984 12 R HN 0.363 nan 8.270 nan 0.000 0.493 13 K N 0.644 120.981 120.400 -0.104 0.000 2.148 13 K HA -0.021 4.299 4.320 0.000 0.000 0.204 13 K C 0.993 177.588 176.600 -0.007 0.000 1.050 13 K CA 0.646 56.905 56.287 -0.046 0.000 0.942 13 K CB 0.102 32.588 32.500 -0.023 0.000 0.724 13 K HN -0.048 nan 8.250 nan 0.000 0.446 14 V N 2.266 122.195 119.914 0.026 0.000 2.546 14 V HA 0.022 4.142 4.120 0.000 0.000 0.284 14 V C -0.857 175.267 176.094 0.050 0.000 1.050 14 V CA -0.422 61.915 62.300 0.062 0.000 0.981 14 V CB 1.298 33.192 31.823 0.119 0.000 0.990 14 V HN 0.117 nan 8.190 nan 0.000 0.474 15 D N 4.685 125.098 120.400 0.023 0.000 2.483 15 D HA 0.200 4.841 4.640 0.000 0.000 0.220 15 D C 0.959 177.229 176.300 -0.049 0.000 1.173 15 D CA -0.041 53.942 54.000 -0.028 0.000 0.964 15 D CB 0.880 41.635 40.800 -0.075 0.000 1.046 15 D HN 0.346 nan 8.370 nan 0.000 0.517 16 V N 3.014 122.957 119.914 0.049 0.000 2.688 16 V HA -0.214 3.906 4.120 0.000 0.000 0.256 16 V C 1.703 177.805 176.094 0.014 0.000 1.084 16 V CA 1.440 63.816 62.300 0.127 0.000 1.103 16 V CB -0.358 31.550 31.823 0.142 0.000 0.688 16 V HN 0.602 nan 8.190 nan 0.000 0.480 17 D N -0.296 120.070 120.400 -0.056 0.000 2.218 17 D HA -0.155 4.485 4.640 0.000 0.000 0.204 17 D C 2.131 178.330 176.300 -0.168 0.000 0.976 17 D CA 0.727 54.685 54.000 -0.070 0.000 0.853 17 D CB -0.023 40.746 40.800 -0.053 0.000 0.939 17 D HN 0.402 nan 8.370 nan 0.000 0.481 18 E N 0.154 120.128 120.200 -0.375 0.000 2.209 18 E HA -0.156 4.194 4.350 0.000 0.000 0.196 18 E C 0.849 177.097 176.600 -0.586 0.000 0.993 18 E CA 0.814 56.868 56.400 -0.577 0.000 0.819 18 E CB -0.008 29.153 29.700 -0.899 0.000 0.745 18 E HN 0.581 nan 8.360 nan 0.000 0.477 19 Y N -0.974 119.333 120.300 0.012 0.000 2.584 19 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 19 Y C 0.743 176.649 175.900 0.010 0.000 1.177 19 Y CA -0.034 58.071 58.100 0.009 0.000 1.216 19 Y CB -0.248 38.218 38.460 0.009 0.000 1.172 19 Y HN -0.188 nan 8.280 nan 0.000 0.529 20 D N 1.544 121.990 120.400 0.078 0.000 2.443 20 D HA 0.381 5.021 4.640 0.000 0.000 0.239 20 D C 0.759 177.092 176.300 0.055 0.000 1.136 20 D CA 0.522 54.561 54.000 0.065 0.000 0.879 20 D CB 0.415 41.236 40.800 0.035 0.000 1.195 20 D HN 0.574 nan 8.370 nan 0.000 0.443 21 E N -0.695 119.535 120.200 0.050 0.000 2.338 21 E HA 0.451 4.801 4.350 0.000 0.000 0.231 21 E C 0.717 177.336 176.600 0.032 0.000 1.231 21 E CA 0.431 56.853 56.400 0.038 0.000 1.490 21 E CB -1.003 28.718 29.700 0.034 0.000 1.360 21 E HN 1.061 nan 8.360 nan 0.000 0.435 22 N N 0.243 118.964 118.700 0.035 0.000 1.997 22 N HA 0.152 4.892 4.740 0.000 0.000 0.225 22 N C 0.444 175.988 175.510 0.056 0.000 1.383 22 N CA 0.038 53.113 53.050 0.041 0.000 0.770 22 N CB 0.124 38.634 38.487 0.037 0.000 1.178 22 N HN 0.223 nan 8.380 nan 0.000 0.515 23 K N 0.543 120.973 120.400 0.049 0.000 2.205 23 K HA 0.478 4.798 4.320 0.000 0.000 0.279 23 K C -0.765 175.887 176.600 0.088 0.000 1.027 23 K CA -0.601 55.725 56.287 0.066 0.000 0.932 23 K CB 0.470 32.988 32.500 0.031 0.000 1.032 23 K HN 0.224 nan 8.250 nan 0.000 0.466 24 F N 4.217 124.161 119.950 -0.009 0.000 2.518 24 F HA 0.227 4.754 4.527 0.000 0.000 0.359 24 F C -0.742 175.053 175.800 -0.009 0.000 1.118 24 F CA 0.062 58.057 58.000 -0.008 0.000 1.287 24 F CB 0.677 39.671 39.000 -0.010 0.000 1.132 24 F HN 0.101 nan 8.300 nan 0.000 0.587 25 V N 5.998 125.310 119.914 -1.003 0.000 2.623 25 V HA 0.193 4.313 4.120 0.000 0.000 0.304 25 V C -0.242 175.261 176.094 -0.986 0.000 1.054 25 V CA -1.221 60.661 62.300 -0.696 0.000 0.882 25 V CB 1.501 33.123 31.823 -0.336 0.000 1.002 25 V HN 0.732 nan 8.190 nan 0.000 0.424 36 G N -0.399 108.417 108.800 0.028 0.000 2.515 36 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 36 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 36 G C -3.324 171.586 174.900 0.015 0.000 1.274 36 G CA -0.212 44.905 45.100 0.028 0.000 0.874 36 G HN 0.345 nan 8.290 nan 0.000 0.631 37 P HA 0.310 nan 4.420 nan 0.000 0.277 37 P C -0.688 176.604 177.300 -0.012 0.000 1.276 37 P CA -0.469 62.626 63.100 -0.009 0.000 0.788 37 P CB 0.570 32.249 31.700 -0.035 0.000 1.114 38 D N 0.867 121.260 120.400 -0.012 0.000 2.411 38 D HA -0.013 4.627 4.640 0.000 0.000 0.225 38 D C 1.051 177.340 176.300 -0.017 0.000 1.156 38 D CA -0.018 53.976 54.000 -0.011 0.000 0.874 38 D CB 0.306 41.103 40.800 -0.006 0.000 1.034 38 D HN 0.225 nan 8.370 nan 0.000 0.502 39 E N 2.746 122.935 120.200 -0.019 0.000 2.086 39 E HA -0.209 4.141 4.350 0.000 0.000 0.205 39 E C 1.694 178.282 176.600 -0.019 0.000 1.027 39 E CA 1.472 57.858 56.400 -0.023 0.000 0.830 39 E CB -0.126 29.562 29.700 -0.019 0.000 0.751 39 E HN 0.724 nan 8.360 nan 0.000 0.456 40 G N 0.661 109.453 108.800 -0.014 0.000 2.402 40 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 40 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 40 G C 1.476 176.370 174.900 -0.011 0.000 1.162 40 G CA 0.785 45.878 45.100 -0.011 0.000 0.777 40 G HN 0.337 nan 8.290 nan 0.000 0.539 41 E N 0.006 120.200 120.200 -0.009 0.000 2.118 41 E HA -0.119 4.231 4.350 0.000 0.000 0.195 41 E C 2.584 179.179 176.600 -0.009 0.000 0.992 41 E CA 1.135 57.531 56.400 -0.007 0.000 0.804 41 E CB -0.006 29.691 29.700 -0.005 0.000 0.741 41 E HN 0.321 nan 8.360 nan 0.000 0.458 42 V N 1.326 121.231 119.914 -0.015 0.000 2.302 42 V HA -0.199 3.921 4.120 0.000 0.000 0.243 42 V C 1.940 178.025 176.094 -0.016 0.000 1.036 42 V CA 1.885 64.175 62.300 -0.017 0.000 1.020 42 V CB -0.520 31.283 31.823 -0.032 0.000 0.657 42 V HN 0.208 nan 8.190 nan 0.000 0.453 43 D N 0.072 120.461 120.400 -0.019 0.000 2.133 43 D HA -0.180 4.460 4.640 0.000 0.000 0.195 43 D C 2.423 178.714 176.300 -0.015 0.000 0.997 43 D CA 1.876 55.865 54.000 -0.018 0.000 0.840 43 D CB -0.298 40.492 40.800 -0.017 0.000 0.947 43 D HN 0.403 nan 8.370 nan 0.000 0.452 44 S N -0.582 115.111 115.700 -0.012 0.000 2.370 44 S HA -0.183 4.287 4.470 0.000 0.000 0.226 44 S C 2.262 176.855 174.600 -0.012 0.000 1.033 44 S CA 1.489 59.682 58.200 -0.011 0.000 1.011 44 S CB -0.469 62.726 63.200 -0.008 0.000 0.852 44 S HN 0.362 nan 8.310 nan 0.000 0.457 45 C N 0.999 120.293 119.300 -0.010 0.000 2.466 45 C HA 0.152 4.612 4.460 0.000 0.000 0.278 45 C C 2.573 177.550 174.990 -0.021 0.000 1.288 45 C CA 0.373 59.385 59.018 -0.010 0.000 1.722 45 C CB -1.556 26.184 27.740 0.001 0.000 2.017 45 C HN 0.579 nan 8.230 nan 0.000 0.488 46 L N 0.459 121.669 121.223 -0.022 0.000 1.989 46 L HA -0.197 4.143 4.340 0.000 0.000 0.211 46 L C 2.909 179.757 176.870 -0.037 0.000 1.071 46 L CA 1.707 56.527 54.840 -0.034 0.000 0.749 46 L CB -0.702 41.341 42.059 -0.026 0.000 0.890 46 L HN 0.353 nan 8.230 nan 0.000 0.431 47 R N -0.226 120.258 120.500 -0.027 0.000 2.117 47 R HA -0.214 4.126 4.340 0.000 0.000 0.243 47 R C 2.111 178.395 176.300 -0.026 0.000 1.143 47 R CA 1.432 57.517 56.100 -0.024 0.000 0.968 47 R CB -0.310 29.979 30.300 -0.018 0.000 0.863 47 R HN 0.523 nan 8.270 nan 0.000 0.444 48 Q N -0.572 119.212 119.800 -0.025 0.000 2.482 48 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 48 Q C 0.760 176.739 176.000 -0.034 0.000 0.961 48 Q CA 0.531 56.319 55.803 -0.025 0.000 0.945 48 Q CB 0.648 29.375 28.738 -0.019 0.000 1.012 48 Q HN 0.596 nan 8.270 nan 0.000 0.515 49 G N 1.867 110.638 108.800 -0.048 0.000 2.160 49 G HA2 -0.219 3.741 3.960 0.000 0.000 0.251 49 G HA3 -0.219 3.741 3.960 0.000 0.000 0.251 49 G C -0.200 174.650 174.900 -0.082 0.000 1.008 49 G CA -0.084 44.973 45.100 -0.071 0.000 0.724 49 G HN 0.291 nan 8.290 nan 0.000 0.514 50 N N 0.381 119.044 118.700 -0.062 0.000 3.229 50 N HA 0.336 5.076 4.740 0.000 0.000 0.275 50 N C 1.668 177.147 175.510 -0.051 0.000 1.225 50 N CA -0.327 52.695 53.050 -0.047 0.000 1.119 50 N CB 0.713 39.190 38.487 -0.016 0.000 1.392 50 N HN 0.147 nan 8.380 nan 0.000 0.520 51 M N 0.436 119.948 119.600 -0.146 0.000 2.163 51 M HA -0.177 4.303 4.480 0.000 0.000 0.258 51 M C 2.104 178.495 176.300 0.151 0.000 1.071 51 M CA 1.901 57.060 55.300 -0.235 0.000 1.093 51 M CB -1.217 30.804 32.600 -0.965 0.000 1.285 51 M HN 0.274 nan 8.290 nan 0.000 0.420 52 T N 0.501 115.198 114.554 0.239 0.000 2.653 52 T HA -0.226 4.124 4.350 0.000 0.000 0.268 52 T C 1.814 176.626 174.700 0.186 0.000 1.035 52 T CA 1.961 64.246 62.100 0.309 0.000 1.154 52 T CB -0.731 68.254 68.868 0.196 0.000 0.862 52 T HN 0.527 nan 8.240 nan 0.000 0.441 53 A N 1.463 124.347 122.820 0.107 0.000 1.883 53 A HA 0.074 4.394 4.320 0.000 0.000 0.217 53 A C 2.690 180.315 177.584 0.068 0.000 1.186 53 A CA 2.067 54.145 52.037 0.069 0.000 0.624 53 A CB -1.222 17.800 19.000 0.037 0.000 0.822 53 A HN 0.543 nan 8.150 nan 0.000 0.444 54 A N -0.659 122.206 122.820 0.074 0.000 1.908 54 A HA -0.063 4.257 4.320 0.000 0.000 0.218 54 A C 2.153 179.780 177.584 0.072 0.000 1.181 54 A CA 1.823 53.896 52.037 0.060 0.000 0.627 54 A CB -0.612 18.420 19.000 0.054 0.000 0.818 54 A HN 0.704 nan 8.150 nan 0.000 0.445 55 L N -0.014 121.295 121.223 0.144 0.000 1.994 55 L HA -0.205 4.135 4.340 0.000 0.000 0.208 55 L C 2.553 179.452 176.870 0.048 0.000 1.071 55 L CA 2.432 57.332 54.840 0.099 0.000 0.745 55 L CB -0.797 41.372 42.059 0.183 0.000 0.892 55 L HN 0.528 nan 8.230 nan 0.000 0.431 56 Q N -0.548 119.294 119.800 0.070 0.000 2.135 56 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 56 Q C 2.192 178.210 176.000 0.029 0.000 0.981 56 Q CA 1.592 57.425 55.803 0.050 0.000 0.856 56 Q CB -0.450 28.320 28.738 0.054 0.000 0.902 56 Q HN 0.695 nan 8.270 nan 0.000 0.425 57 A N 1.213 124.047 122.820 0.023 0.000 1.897 57 A HA 0.002 4.322 4.320 0.000 0.000 0.215 57 A C 2.318 179.896 177.584 -0.010 0.000 1.181 57 A CA 1.338 53.380 52.037 0.009 0.000 0.620 57 A CB -0.608 18.396 19.000 0.007 0.000 0.821 57 A HN 0.374 nan 8.150 nan 0.000 0.443 58 A N -0.441 122.361 122.820 -0.031 0.000 2.015 58 A HA 0.121 4.441 4.320 0.000 0.000 0.219 58 A C 1.653 179.184 177.584 -0.088 0.000 1.163 58 A CA 0.972 52.956 52.037 -0.087 0.000 0.646 58 A CB -0.455 18.462 19.000 -0.139 0.000 0.806 58 A HN 0.437 nan 8.150 nan 0.000 0.448 59 L N -0.413 120.794 121.223 -0.028 0.000 2.715 59 L HA 0.158 4.498 4.340 0.000 0.000 0.238 59 L C 0.631 177.537 176.870 0.061 0.000 1.212 59 L CA 0.016 54.882 54.840 0.044 0.000 1.017 59 L CB -0.315 41.779 42.059 0.058 0.000 1.269 59 L HN 0.245 nan 8.230 nan 0.000 0.452 60 K N 0.689 121.111 120.400 0.037 0.000 2.156 60 K HA 0.213 4.533 4.320 0.000 0.000 0.254 60 K C -0.003 176.622 176.600 0.042 0.000 0.950 60 K CA -0.689 55.620 56.287 0.036 0.000 0.849 60 K CB 0.892 33.405 32.500 0.021 0.000 1.100 60 K HN 0.010 nan 8.250 nan 0.000 0.434 61 N N 2.655 121.378 118.700 0.039 0.000 2.689 61 N HA -0.132 4.608 4.740 0.000 0.000 0.263 61 N C -2.494 173.047 175.510 0.052 0.000 0.987 61 N CA 0.522 53.593 53.050 0.036 0.000 0.782 61 N CB -0.910 37.591 38.487 0.024 0.000 0.903 61 N HN 0.550 nan 8.380 nan 0.000 0.547 62 P HA 0.134 nan 4.420 nan 0.000 0.271 62 P C -2.388 174.949 177.300 0.061 0.000 1.218 62 P CA -1.069 62.095 63.100 0.106 0.000 0.780 62 P CB 0.219 31.988 31.700 0.116 0.000 0.901 63 P HA 0.214 nan 4.420 nan 0.000 0.232 63 P C 1.041 178.351 177.300 0.017 0.000 1.738 63 P CA 0.156 63.279 63.100 0.039 0.000 0.948 63 P CB -0.746 30.983 31.700 0.048 0.000 1.943 64 I N -0.267 120.307 120.570 0.007 0.000 2.546 64 I HA -0.152 4.018 4.170 0.000 0.000 0.255 64 I C 1.090 177.204 176.117 -0.004 0.000 1.163 64 I CA 1.225 62.520 61.300 -0.009 0.000 1.457 64 I CB 0.312 38.304 38.000 -0.014 0.000 1.092 64 I HN 0.052 nan 8.210 nan 0.000 0.434 65 N N 0.348 119.049 118.700 0.002 0.000 2.414 65 N HA 0.016 4.757 4.740 0.000 0.000 0.177 65 N C 0.672 176.183 175.510 0.003 0.000 1.062 65 N CA 0.755 53.806 53.050 0.002 0.000 0.890 65 N CB -0.066 38.422 38.487 0.002 0.000 1.070 65 N HN 0.366 nan 8.380 nan 0.000 0.454 66 T N -0.620 113.937 114.554 0.006 0.000 2.916 66 T HA 0.110 4.460 4.350 0.000 0.000 0.303 66 T C 0.913 175.616 174.700 0.005 0.000 1.025 66 T CA -0.159 61.945 62.100 0.006 0.000 1.142 66 T CB 1.662 70.536 68.868 0.010 0.000 0.947 66 T HN -0.021 nan 8.240 nan 0.000 0.544 67 K N 1.661 122.064 120.400 0.004 0.000 2.444 67 K HA 0.109 4.429 4.320 0.000 0.000 0.193 67 K C 0.912 177.515 176.600 0.006 0.000 1.024 67 K CA -0.188 56.101 56.287 0.003 0.000 1.077 67 K CB 0.115 32.615 32.500 0.001 0.000 0.833 67 K HN 0.654 nan 8.250 nan 0.000 0.517 68 S N 0.675 116.379 115.700 0.008 0.000 2.523 68 S HA 0.058 4.528 4.470 0.000 0.000 0.275 68 S C 0.861 175.469 174.600 0.012 0.000 1.281 68 S CA -0.517 57.689 58.200 0.009 0.000 1.050 68 S CB 1.265 64.470 63.200 0.009 0.000 0.937 68 S HN 0.241 nan 8.310 nan 0.000 0.492 69 Q N 3.510 123.317 119.800 0.013 0.000 2.245 69 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 69 Q C 2.234 178.245 176.000 0.018 0.000 0.955 69 Q CA 1.249 57.062 55.803 0.016 0.000 0.870 69 Q CB -0.380 28.367 28.738 0.015 0.000 0.945 69 Q HN 0.904 nan 8.270 nan 0.000 0.461 70 A N 0.252 123.080 122.820 0.014 0.000 1.877 70 A HA -0.132 4.188 4.320 0.000 0.000 0.216 70 A C 2.211 179.804 177.584 0.015 0.000 1.186 70 A CA 1.590 53.635 52.037 0.013 0.000 0.620 70 A CB -0.904 18.101 19.000 0.010 0.000 0.822 70 A HN 0.251 nan 8.150 nan 0.000 0.443 71 V N 0.082 120.006 119.914 0.016 0.000 2.407 71 V HA -0.246 3.874 4.120 0.000 0.000 0.248 71 V C 2.265 178.377 176.094 0.029 0.000 1.055 71 V CA 2.692 65.003 62.300 0.018 0.000 1.049 71 V CB -0.572 31.261 31.823 0.017 0.000 0.662 71 V HN 0.623 nan 8.190 nan 0.000 0.455 72 K N -0.380 120.041 120.400 0.034 0.000 2.057 72 K HA -0.145 4.175 4.320 0.000 0.000 0.206 72 K C 1.849 178.487 176.600 0.063 0.000 1.050 72 K CA 1.718 58.037 56.287 0.053 0.000 0.935 72 K CB -0.344 32.181 32.500 0.041 0.000 0.715 72 K HN 0.465 nan 8.250 nan 0.000 0.439 73 D N 0.313 120.737 120.400 0.041 0.000 2.310 73 D HA -0.128 4.512 4.640 0.000 0.000 0.212 73 D C 1.790 178.102 176.300 0.021 0.000 0.965 73 D CA 0.778 54.799 54.000 0.035 0.000 0.879 73 D CB 0.033 40.847 40.800 0.024 0.000 0.921 73 D HN 0.202 nan 8.370 nan 0.000 0.510 74 R N 0.775 121.285 120.500 0.017 0.000 2.055 74 R HA 0.009 4.349 4.340 0.000 0.000 0.226 74 R C 2.117 178.407 176.300 -0.016 0.000 1.135 74 R CA 1.270 57.369 56.100 -0.001 0.000 0.959 74 R CB -0.153 30.148 30.300 0.002 0.000 0.854 74 R HN 0.028 nan 8.270 nan 0.000 0.431 75 A N 0.412 123.238 122.820 0.009 0.000 1.972 75 A HA -0.062 4.258 4.320 0.000 0.000 0.219 75 A C 2.317 179.838 177.584 -0.105 0.000 1.169 75 A CA 1.691 53.718 52.037 -0.017 0.000 0.635 75 A CB -1.210 17.847 19.000 0.095 0.000 0.810 75 A HN 0.624 nan 8.150 nan 0.000 0.446 76 G N -0.783 108.030 108.800 0.021 0.000 2.421 76 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 76 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 76 G C 1.835 176.663 174.900 -0.120 0.000 1.171 76 G CA 1.266 46.369 45.100 0.005 0.000 0.775 76 G HN 0.485 nan 8.290 nan 0.000 0.543 77 S N 0.452 116.106 115.700 -0.077 0.000 2.368 77 S HA -0.039 4.431 4.470 0.000 0.000 0.225 77 S C 2.288 176.816 174.600 -0.120 0.000 1.030 77 S CA 0.872 59.022 58.200 -0.083 0.000 0.999 77 S CB -0.219 62.953 63.200 -0.047 0.000 0.844 77 S HN 0.384 nan 8.310 nan 0.000 0.459 78 I N 0.984 121.472 120.570 -0.136 0.000 2.226 78 I HA -0.155 4.015 4.170 0.000 0.000 0.245 78 I C 2.169 178.160 176.117 -0.209 0.000 1.100 78 I CA 0.922 62.136 61.300 -0.143 0.000 1.374 78 I CB -0.501 37.422 38.000 -0.129 0.000 1.057 78 I HN 0.158 nan 8.210 nan 0.000 0.413 79 V N 0.682 120.390 119.914 -0.343 0.000 2.261 79 V HA -0.277 3.843 4.120 0.000 0.000 0.246 79 V C 2.420 178.299 176.094 -0.359 0.000 1.047 79 V CA 1.680 63.703 62.300 -0.461 0.000 1.015 79 V CB -0.598 30.685 31.823 -0.900 0.000 0.642 79 V HN 0.345 nan 8.190 nan 0.000 0.446 80 L N 0.378 121.424 121.223 -0.295 0.000 2.081 80 L HA -0.219 4.121 4.340 0.000 0.000 0.212 80 L C 2.404 179.171 176.870 -0.171 0.000 1.080 80 L CA 2.169 56.870 54.840 -0.233 0.000 0.754 80 L CB -0.781 41.187 42.059 -0.152 0.000 0.893 80 L HN 0.261 nan 8.230 nan 0.000 0.433 81 K N -1.350 118.971 120.400 -0.131 0.000 2.103 81 K HA -0.147 4.173 4.320 0.000 0.000 0.207 81 K C 1.849 178.420 176.600 -0.049 0.000 1.048 81 K CA 1.746 57.988 56.287 -0.075 0.000 0.930 81 K CB -0.048 32.413 32.500 -0.065 0.000 0.716 81 K HN 0.316 nan 8.250 nan 0.000 0.444 82 V N 1.430 121.298 119.914 -0.077 0.000 2.323 82 V HA -0.223 3.897 4.120 0.000 0.000 0.244 82 V C 2.215 178.371 176.094 0.104 0.000 1.041 82 V CA 1.463 63.774 62.300 0.019 0.000 1.025 82 V CB -0.395 31.424 31.823 -0.006 0.000 0.656 82 V HN 0.293 nan 8.190 nan 0.000 0.451 83 L N -0.662 120.431 121.223 -0.218 0.000 2.042 83 L HA -0.191 4.149 4.340 0.000 0.000 0.210 83 L C 2.429 179.356 176.870 0.095 0.000 1.076 83 L CA 1.388 55.949 54.840 -0.465 0.000 0.749 83 L CB -0.635 40.765 42.059 -1.099 0.000 0.893 83 L HN 0.253 nan 8.230 nan 0.000 0.432 84 I N -0.396 120.193 120.570 0.031 0.000 2.394 84 I HA -0.199 3.971 4.170 0.000 0.000 0.251 84 I C 2.401 178.618 176.117 0.167 0.000 1.136 84 I CA 1.227 62.593 61.300 0.109 0.000 1.425 84 I CB -0.403 37.617 38.000 0.033 0.000 1.079 84 I HN 0.060 nan 8.210 nan 0.000 0.425 85 S N -0.428 115.369 115.700 0.162 0.000 2.607 85 S HA 0.080 4.550 4.470 0.000 0.000 0.224 85 S C 0.644 175.332 174.600 0.146 0.000 0.969 85 S CA 0.038 58.307 58.200 0.115 0.000 0.927 85 S CB -0.419 62.809 63.200 0.048 0.000 0.772 85 S HN 0.138 nan 8.310 nan 0.000 0.533 86 F N 2.205 122.258 119.950 0.171 0.000 2.380 86 F HA 0.349 4.876 4.527 0.000 0.000 0.325 86 F C 0.451 176.322 175.800 0.118 0.000 1.136 86 F CA -0.591 57.526 58.000 0.195 0.000 1.171 86 F CB 0.635 39.874 39.000 0.399 0.000 1.230 86 F HN -0.224 nan 8.300 nan 0.000 0.554 87 K N 1.915 122.457 120.400 0.237 0.000 2.201 87 K HA 0.471 4.791 4.320 0.000 0.000 0.278 87 K C 0.639 177.321 176.600 0.138 0.000 1.027 87 K CA -0.057 56.307 56.287 0.130 0.000 0.909 87 K CB 0.943 33.471 32.500 0.046 0.000 1.062 87 K HN 0.574 nan 8.250 nan 0.000 0.465 88 A N 3.113 125.976 122.820 0.072 0.000 1.896 88 A HA -0.283 4.037 4.320 0.000 0.000 0.220 88 A C 1.358 178.920 177.584 -0.037 0.000 1.206 88 A CA 1.972 54.009 52.037 -0.001 0.000 0.647 88 A CB -0.532 18.470 19.000 0.002 0.000 0.828 88 A HN 0.788 nan 8.150 nan 0.000 0.455 89 N N 0.111 118.807 118.700 -0.006 0.000 2.573 89 N HA -0.068 4.672 4.740 0.000 0.000 0.187 89 N C 0.028 175.535 175.510 -0.006 0.000 1.107 89 N CA 1.399 54.440 53.050 -0.016 0.000 0.918 89 N CB -0.284 38.200 38.487 -0.005 0.000 0.966 89 N HN 0.610 nan 8.380 nan 0.000 0.448 90 D N -0.590 119.836 120.400 0.042 0.000 2.398 90 D HA 0.223 4.864 4.640 0.000 0.000 0.210 90 D C 1.710 178.062 176.300 0.086 0.000 1.094 90 D CA -0.162 53.904 54.000 0.109 0.000 0.839 90 D CB 0.494 41.402 40.800 0.180 0.000 0.963 90 D HN 0.167 nan 8.370 nan 0.000 0.506 91 I N 0.760 121.222 120.570 -0.179 0.000 2.202 91 I HA -0.218 3.952 4.170 0.000 0.000 0.242 91 I C 2.394 178.213 176.117 -0.496 0.000 1.091 91 I CA 1.125 62.008 61.300 -0.695 0.000 1.368 91 I CB -0.114 37.233 38.000 -1.087 0.000 1.058 91 I HN 0.058 nan 8.210 nan 0.000 0.410 92 E N 1.886 121.911 120.200 -0.292 0.000 2.026 92 E HA -0.344 4.006 4.350 0.000 0.000 0.206 92 E C 2.301 178.831 176.600 -0.116 0.000 1.028 92 E CA 2.057 58.346 56.400 -0.184 0.000 0.845 92 E CB -0.166 29.465 29.700 -0.115 0.000 0.772 92 E HN 0.266 nan 8.360 nan 0.000 0.462 93 K N 0.382 120.746 120.400 -0.060 0.000 2.077 93 K HA -0.271 4.049 4.320 0.000 0.000 0.213 93 K C 2.011 178.616 176.600 0.009 0.000 1.051 93 K CA 1.726 58.007 56.287 -0.010 0.000 0.929 93 K CB -0.385 32.128 32.500 0.022 0.000 0.715 93 K HN 0.210 nan 8.250 nan 0.000 0.451 94 A N 0.986 123.815 122.820 0.015 0.000 1.865 94 A HA -0.120 4.200 4.320 0.000 0.000 0.217 94 A C 2.400 179.995 177.584 0.018 0.000 1.191 94 A CA 1.942 54.014 52.037 0.059 0.000 0.623 94 A CB -0.783 18.247 19.000 0.050 0.000 0.826 94 A HN 0.206 nan 8.150 nan 0.000 0.444 95 V N 0.023 119.902 119.914 -0.059 0.000 2.392 95 V HA -0.319 3.801 4.120 0.000 0.000 0.249 95 V C 2.511 178.606 176.094 0.001 0.000 1.059 95 V CA 2.253 64.546 62.300 -0.012 0.000 1.051 95 V CB -0.920 30.863 31.823 -0.066 0.000 0.658 95 V HN 0.651 nan 8.190 nan 0.000 0.455 96 Q N 0.081 119.874 119.800 -0.013 0.000 2.436 96 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 96 Q C 2.146 178.155 176.000 0.014 0.000 0.965 96 Q CA 1.323 57.125 55.803 -0.002 0.000 0.910 96 Q CB -0.119 28.614 28.738 -0.009 0.000 0.980 96 Q HN 0.790 nan 8.270 nan 0.000 0.491 97 S N -0.783 114.933 115.700 0.027 0.000 2.593 97 S HA 0.140 4.610 4.470 0.000 0.000 0.217 97 S C 0.540 175.163 174.600 0.038 0.000 0.966 97 S CA -0.289 57.932 58.200 0.036 0.000 0.914 97 S CB 0.092 63.323 63.200 0.052 0.000 0.776 97 S HN 0.114 nan 8.310 nan 0.000 0.523 98 L N 2.303 123.549 121.223 0.037 0.000 2.352 98 L HA 0.524 4.864 4.340 0.000 0.000 0.269 98 L C 0.128 177.014 176.870 0.028 0.000 1.034 98 L CA -1.113 53.750 54.840 0.038 0.000 0.806 98 L CB 0.884 42.971 42.059 0.047 0.000 1.244 98 L HN 0.279 nan 8.230 nan 0.000 0.447 99 D N 0.371 120.787 120.400 0.026 0.000 2.466 99 D HA 0.141 4.781 4.640 0.000 0.000 0.262 99 D C 0.497 176.809 176.300 0.019 0.000 1.177 99 D CA -0.576 53.436 54.000 0.020 0.000 1.035 99 D CB 0.830 41.641 40.800 0.018 0.000 1.105 99 D HN 0.155 nan 8.370 nan 0.000 0.551 100 K N -0.049 120.360 120.400 0.014 0.000 2.032 100 K HA -0.107 4.213 4.320 0.000 0.000 0.209 100 K C 1.549 178.157 176.600 0.013 0.000 1.048 100 K CA 1.014 57.308 56.287 0.012 0.000 0.927 100 K CB -0.611 31.894 32.500 0.008 0.000 0.712 100 K HN 0.450 nan 8.250 nan 0.000 0.441 101 N N 0.466 119.174 118.700 0.013 0.000 2.205 101 N HA -0.121 4.619 4.740 0.000 0.000 0.186 101 N C 1.882 177.404 175.510 0.020 0.000 1.015 101 N CA 1.352 54.409 53.050 0.012 0.000 0.862 101 N CB -0.417 38.077 38.487 0.012 0.000 0.986 101 N HN 0.362 nan 8.380 nan 0.000 0.429 102 G N 1.000 109.816 108.800 0.027 0.000 2.433 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 102 G C 1.738 176.665 174.900 0.044 0.000 1.186 102 G CA 0.719 45.843 45.100 0.040 0.000 0.779 102 G HN 0.183 nan 8.290 nan 0.000 0.543 103 V N 1.468 121.403 119.914 0.036 0.000 2.392 103 V HA -0.179 3.941 4.120 0.000 0.000 0.249 103 V C 2.582 178.695 176.094 0.030 0.000 1.059 103 V CA 2.227 64.549 62.300 0.036 0.000 1.051 103 V CB -0.443 31.394 31.823 0.024 0.000 0.658 103 V HN 0.265 nan 8.190 nan 0.000 0.455 104 D N -0.263 120.148 120.400 0.018 0.000 2.097 104 D HA -0.142 4.498 4.640 0.000 0.000 0.195 104 D C 1.935 178.233 176.300 -0.004 0.000 0.989 104 D CA 1.076 55.079 54.000 0.005 0.000 0.827 104 D CB -0.332 40.465 40.800 -0.006 0.000 0.966 104 D HN 0.334 nan 8.370 nan 0.000 0.456 105 L N 0.607 121.831 121.223 0.001 0.000 2.046 105 L HA -0.086 4.254 4.340 0.000 0.000 0.208 105 L C 2.086 178.976 176.870 0.034 0.000 1.077 105 L CA 1.177 56.003 54.840 -0.022 0.000 0.747 105 L CB -0.787 41.293 42.059 0.036 0.000 0.896 105 L HN 0.021 nan 8.230 nan 0.000 0.432 106 L N -0.816 120.461 121.223 0.090 0.000 1.990 106 L HA -0.257 4.083 4.340 0.000 0.000 0.213 106 L C 2.496 179.415 176.870 0.082 0.000 1.072 106 L CA 2.475 57.380 54.840 0.109 0.000 0.755 106 L CB -0.840 41.268 42.059 0.082 0.000 0.889 106 L HN 0.418 nan 8.230 nan 0.000 0.432 107 M N -0.210 119.430 119.600 0.067 0.000 2.082 107 M HA -0.260 4.220 4.480 0.000 0.000 0.258 107 M C 2.199 178.612 176.300 0.189 0.000 1.069 107 M CA 1.906 57.276 55.300 0.116 0.000 1.102 107 M CB -0.485 32.183 32.600 0.114 0.000 1.336 107 M HN 0.217 nan 8.290 nan 0.000 0.404 108 K N -1.636 118.795 120.400 0.051 0.000 2.152 108 K HA -0.205 4.115 4.320 0.000 0.000 0.206 108 K C 1.962 178.518 176.600 -0.073 0.000 1.048 108 K CA 1.847 58.110 56.287 -0.041 0.000 0.933 108 K CB -0.362 32.005 32.500 -0.222 0.000 0.721 108 K HN 0.478 nan 8.250 nan 0.000 0.447 109 Y N 0.454 120.751 120.300 -0.006 0.000 2.286 109 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 109 Y C 2.110 177.911 175.900 -0.164 0.000 1.124 109 Y CA 0.384 58.434 58.100 -0.083 0.000 1.178 109 Y CB 0.081 38.463 38.460 -0.131 0.000 1.010 109 Y HN -0.041 nan 8.280 nan 0.000 0.536 110 I N -1.078 119.464 120.570 -0.046 0.000 2.226 110 I HA -0.368 3.802 4.170 0.000 0.000 0.245 110 I C 1.698 177.502 176.117 -0.522 0.000 1.100 110 I CA 1.609 62.711 61.300 -0.330 0.000 1.374 110 I CB -0.464 37.370 38.000 -0.276 0.000 1.057 110 I HN 0.231 nan 8.210 nan 0.000 0.413 111 Y N 0.689 120.902 120.300 -0.145 0.000 2.242 111 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 111 Y C 2.628 178.531 175.900 0.004 0.000 1.137 111 Y CA 1.316 59.425 58.100 0.015 0.000 1.181 111 Y CB -0.244 38.284 38.460 0.112 0.000 0.989 111 Y HN -0.016 nan 8.280 nan 0.000 0.527 112 K N 0.406 120.875 120.400 0.115 0.000 2.063 112 K HA -0.144 4.176 4.320 0.000 0.000 0.208 112 K C 2.275 178.897 176.600 0.037 0.000 1.048 112 K CA 1.329 57.671 56.287 0.091 0.000 0.928 112 K CB -0.848 31.720 32.500 0.113 0.000 0.713 112 K HN 0.453 nan 8.250 nan 0.000 0.442 113 G N 0.010 108.763 108.800 -0.079 0.000 2.422 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 113 G C 1.553 176.418 174.900 -0.059 0.000 1.146 113 G CA 0.474 45.492 45.100 -0.136 0.000 0.769 113 G HN 0.321 nan 8.290 nan 0.000 0.547 114 F N 0.987 120.941 119.950 0.007 0.000 2.307 114 F HA -0.038 4.489 4.527 0.000 0.000 0.301 114 F C 2.605 178.417 175.800 0.019 0.000 1.076 114 F CA 0.850 58.849 58.000 -0.001 0.000 1.383 114 F CB 0.104 39.093 39.000 -0.019 0.000 1.055 114 F HN 0.243 nan 8.300 nan 0.000 0.526 115 E N -0.725 119.595 120.200 0.200 0.000 2.482 115 E HA -0.015 4.335 4.350 0.000 0.000 0.196 115 E C 0.300 176.953 176.600 0.088 0.000 1.047 115 E CA 0.290 56.769 56.400 0.131 0.000 0.869 115 E CB 0.087 29.852 29.700 0.109 0.000 0.836 115 E HN 0.082 nan 8.360 nan 0.000 0.520 116 S N 1.812 117.560 115.700 0.081 0.000 2.204 116 S HA 0.238 4.708 4.470 0.000 0.000 0.178 116 S C -2.515 172.119 174.600 0.056 0.000 1.493 116 S CA -0.988 57.244 58.200 0.053 0.000 1.266 116 S CB 0.759 63.978 63.200 0.032 0.000 1.232 116 S HN 0.025 nan 8.310 nan 0.000 0.406 117 P HA 0.282 nan 4.420 nan 0.000 0.268 117 P C -0.266 177.062 177.300 0.046 0.000 1.204 117 P CA 0.252 63.394 63.100 0.070 0.000 0.768 117 P CB 0.687 32.427 31.700 0.067 0.000 0.842 118 S N 0.344 116.070 115.700 0.043 0.000 2.565 118 S HA 0.243 4.713 4.470 0.000 0.000 0.269 118 S C -0.887 173.733 174.600 0.033 0.000 1.153 118 S CA -0.992 57.227 58.200 0.031 0.000 0.835 118 S CB 0.844 64.058 63.200 0.023 0.000 1.122 118 S HN 0.426 nan 8.310 nan 0.000 0.462 119 D N 3.052 123.468 120.400 0.027 0.000 3.218 119 D HA -0.176 4.464 4.640 0.000 0.000 0.196 119 D C 0.001 176.322 176.300 0.036 0.000 1.258 119 D CA 1.404 55.421 54.000 0.028 0.000 0.628 119 D CB -1.378 39.436 40.800 0.023 0.000 0.955 119 D HN 0.734 nan 8.370 nan 0.000 0.404 120 N N -1.581 117.143 118.700 0.040 0.000 2.741 120 N HA -0.252 4.488 4.740 0.000 0.000 0.251 120 N C 1.270 176.820 175.510 0.067 0.000 1.112 120 N CA 1.109 54.189 53.050 0.051 0.000 0.750 120 N CB -1.623 36.891 38.487 0.046 0.000 1.119 120 N HN 0.581 nan 8.380 nan 0.000 0.561 121 S N -1.600 114.139 115.700 0.064 0.000 2.419 121 S HA -0.023 4.447 4.470 0.000 0.000 0.233 121 S C 1.822 176.483 174.600 0.101 0.000 1.016 121 S CA 1.277 59.518 58.200 0.068 0.000 0.974 121 S CB -0.016 63.207 63.200 0.039 0.000 0.786 121 S HN 0.317 nan 8.310 nan 0.000 0.492 122 S N 1.584 117.361 115.700 0.127 0.000 2.453 122 S HA 0.289 4.759 4.470 0.000 0.000 0.231 122 S C 2.178 176.893 174.600 0.191 0.000 1.005 122 S CA 0.637 58.964 58.200 0.211 0.000 0.949 122 S CB -0.518 62.801 63.200 0.198 0.000 0.774 122 S HN 0.761 nan 8.310 nan 0.000 0.510 123 A N 0.672 123.569 122.820 0.127 0.000 1.873 123 A HA -0.030 4.290 4.320 0.000 0.000 0.215 123 A C 2.289 179.955 177.584 0.138 0.000 1.186 123 A CA 1.482 53.584 52.037 0.108 0.000 0.616 123 A CB -0.942 18.104 19.000 0.076 0.000 0.823 123 A HN 0.362 nan 8.150 nan 0.000 0.442 124 V N -0.093 119.917 119.914 0.160 0.000 2.453 124 V HA -0.121 3.999 4.120 0.000 0.000 0.247 124 V C 2.357 178.652 176.094 0.334 0.000 1.048 124 V CA 1.634 64.065 62.300 0.219 0.000 1.049 124 V CB -0.362 31.612 31.823 0.250 0.000 0.672 124 V HN 0.576 nan 8.190 nan 0.000 0.457 125 L N -0.621 120.760 121.223 0.264 0.000 2.187 125 L HA -0.195 4.145 4.340 0.000 0.000 0.213 125 L C 2.256 179.309 176.870 0.305 0.000 1.100 125 L CA 1.489 56.444 54.840 0.191 0.000 0.765 125 L CB -0.286 41.734 42.059 -0.066 0.000 0.904 125 L HN 0.362 nan 8.230 nan 0.000 0.437 126 L N -1.287 120.143 121.223 0.344 0.000 2.313 126 L HA -0.131 4.209 4.340 0.000 0.000 0.214 126 L C 2.564 179.565 176.870 0.219 0.000 1.119 126 L CA 0.400 55.425 54.840 0.310 0.000 0.809 126 L CB -0.256 41.904 42.059 0.169 0.000 0.933 126 L HN 0.288 nan 8.230 nan 0.000 0.449 127 Q N -1.107 118.793 119.800 0.166 0.000 2.137 127 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 127 Q C 1.984 177.968 176.000 -0.028 0.000 0.960 127 Q CA 1.393 57.216 55.803 0.033 0.000 0.847 127 Q CB -0.213 28.501 28.738 -0.040 0.000 0.915 127 Q HN 0.525 nan 8.270 nan 0.000 0.448 128 W N 0.328 121.629 121.300 0.002 0.000 2.381 128 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 128 W C 2.388 178.892 176.519 -0.025 0.000 1.205 128 W CA 1.092 58.403 57.345 -0.057 0.000 1.285 128 W CB -0.538 28.855 29.460 -0.112 0.000 1.133 128 W HN 0.367 nan 8.180 nan 0.000 0.521 129 H N 0.761 119.938 119.070 0.179 0.000 2.321 129 H HA -0.189 4.367 4.556 0.000 0.000 0.300 129 H C 1.979 177.357 175.328 0.083 0.000 1.087 129 H CA 2.206 58.324 56.048 0.116 0.000 1.319 129 H CB -0.395 29.459 29.762 0.153 0.000 1.379 129 H HN 0.255 nan 8.280 nan 0.000 0.501 130 E N 0.385 120.722 120.200 0.229 0.000 2.070 130 E HA -0.226 4.124 4.350 0.000 0.000 0.197 130 E C 2.056 178.669 176.600 0.020 0.000 1.004 130 E CA 1.652 58.129 56.400 0.127 0.000 0.805 130 E CB 0.124 29.868 29.700 0.073 0.000 0.744 130 E HN 0.206 nan 8.360 nan 0.000 0.451 131 K N 0.152 120.531 120.400 -0.036 0.000 2.103 131 K HA 0.024 4.344 4.320 0.000 0.000 0.204 131 K C 1.800 178.367 176.600 -0.055 0.000 1.052 131 K CA 1.120 57.359 56.287 -0.080 0.000 0.945 131 K CB -0.339 32.050 32.500 -0.186 0.000 0.722 131 K HN 0.242 nan 8.250 nan 0.000 0.443 132 A N 0.623 123.420 122.820 -0.037 0.000 1.902 132 A HA -0.141 4.179 4.320 0.000 0.000 0.217 132 A C 2.059 179.601 177.584 -0.070 0.000 1.181 132 A CA 1.354 53.372 52.037 -0.032 0.000 0.623 132 A CB -0.622 18.364 19.000 -0.022 0.000 0.818 132 A HN 0.251 nan 8.150 nan 0.000 0.443 133 L N -0.158 120.993 121.223 -0.121 0.000 2.046 133 L HA -0.060 4.280 4.340 0.000 0.000 0.208 133 L C 2.633 179.490 176.870 -0.023 0.000 1.077 133 L CA 2.218 57.008 54.840 -0.083 0.000 0.747 133 L CB -0.809 41.223 42.059 -0.044 0.000 0.896 133 L HN 0.333 nan 8.230 nan 0.000 0.432 134 A N -0.859 121.950 122.820 -0.017 0.000 2.019 134 A HA -0.030 4.290 4.320 0.000 0.000 0.219 134 A C 2.360 179.937 177.584 -0.011 0.000 1.164 134 A CA 1.695 53.726 52.037 -0.009 0.000 0.644 134 A CB -0.894 18.098 19.000 -0.015 0.000 0.805 134 A HN 0.578 nan 8.150 nan 0.000 0.449 135 A N -1.161 121.650 122.820 -0.016 0.000 1.887 135 A HA 0.348 4.668 4.320 0.000 0.000 0.212 135 A C 2.179 179.761 177.584 -0.004 0.000 1.198 135 A CA 1.413 53.444 52.037 -0.009 0.000 0.628 135 A CB -0.774 18.221 19.000 -0.008 0.000 0.847 135 A HN 0.725 nan 8.150 nan 0.000 0.449 136 G N -1.462 107.335 108.800 -0.006 0.000 3.126 136 G HA2 0.456 4.416 3.960 0.000 0.000 0.224 136 G HA3 0.456 4.416 3.960 0.000 0.000 0.224 136 G C 0.906 175.807 174.900 0.002 0.000 1.142 136 G CA 0.620 45.720 45.100 -0.001 0.000 0.759 136 G HN 1.548 nan 8.290 nan 0.000 0.550 137 G N -0.752 108.049 108.800 0.002 0.000 2.888 137 G HA2 -0.146 3.814 3.960 0.000 0.000 0.441 137 G HA3 -0.146 3.814 3.960 0.000 0.000 0.441 137 G C 0.974 175.886 174.900 0.019 0.000 1.461 137 G CA -0.082 45.024 45.100 0.011 0.000 0.897 137 G HN 0.900 nan 8.290 nan 0.000 0.547 138 V N 1.449 121.382 119.914 0.031 0.000 2.828 138 V HA 0.040 4.160 4.120 0.000 0.000 0.260 138 V C 2.728 178.839 176.094 0.028 0.000 1.101 138 V CA 3.204 65.530 62.300 0.044 0.000 1.123 138 V CB -0.938 30.911 31.823 0.045 0.000 0.704 138 V HN 1.852 nan 8.190 nan 0.000 0.493 139 G N -0.080 108.729 108.800 0.015 0.000 2.450 139 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 139 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 139 G C 1.808 176.709 174.900 0.001 0.000 1.130 139 G CA 1.297 46.400 45.100 0.005 0.000 0.760 139 G HN 0.760 nan 8.290 nan 0.000 0.557 140 S N 0.411 116.116 115.700 0.007 0.000 2.402 140 S HA 0.018 4.488 4.470 0.000 0.000 0.229 140 S C 2.290 176.895 174.600 0.009 0.000 1.021 140 S CA 0.931 59.134 58.200 0.006 0.000 0.974 140 S CB -0.289 62.917 63.200 0.010 0.000 0.800 140 S HN 0.361 nan 8.310 nan 0.000 0.484 141 I N 1.233 121.819 120.570 0.027 0.000 2.286 141 I HA -0.081 4.089 4.170 0.000 0.000 0.245 141 I C 2.446 178.523 176.117 -0.066 0.000 1.104 141 I CA 0.714 62.020 61.300 0.010 0.000 1.397 141 I CB -0.469 37.593 38.000 0.103 0.000 1.072 141 I HN 0.185 nan 8.210 nan 0.000 0.417 142 V N 1.043 120.937 119.914 -0.032 0.000 2.380 142 V HA -0.301 3.819 4.120 0.000 0.000 0.251 142 V C 2.429 178.488 176.094 -0.058 0.000 1.063 142 V CA 1.906 64.180 62.300 -0.043 0.000 1.055 142 V CB -0.747 31.061 31.823 -0.024 0.000 0.657 142 V HN 0.387 nan 8.190 nan 0.000 0.455 143 R N -0.859 119.611 120.500 -0.049 0.000 2.316 143 R HA -0.013 4.327 4.340 0.000 0.000 0.202 143 R C 1.945 178.200 176.300 -0.076 0.000 1.029 143 R CA 0.580 56.649 56.100 -0.052 0.000 1.018 143 R CB -0.089 30.190 30.300 -0.035 0.000 0.888 143 R HN 0.426 nan 8.270 nan 0.000 0.471 144 V N 0.714 120.560 119.914 -0.113 0.000 2.535 144 V HA -0.126 3.994 4.120 0.000 0.000 0.246 144 V C 2.023 178.022 176.094 -0.158 0.000 1.045 144 V CA 1.255 63.459 62.300 -0.161 0.000 1.058 144 V CB -0.146 31.496 31.823 -0.302 0.000 0.689 144 V HN 0.268 nan 8.190 nan 0.000 0.461 145 L N -0.471 120.660 121.223 -0.153 0.000 2.217 145 L HA -0.070 4.270 4.340 0.000 0.000 0.211 145 L C 2.381 179.203 176.870 -0.079 0.000 1.107 145 L CA 1.366 56.135 54.840 -0.118 0.000 0.783 145 L CB -0.836 41.160 42.059 -0.105 0.000 0.919 145 L HN 0.283 nan 8.230 nan 0.000 0.442 146 T N -0.083 114.429 114.554 -0.070 0.000 3.043 146 T HA 0.181 4.531 4.350 0.000 0.000 0.263 146 T C 1.015 175.688 174.700 -0.045 0.000 1.094 146 T CA 0.339 62.407 62.100 -0.054 0.000 1.127 146 T CB -0.066 68.774 68.868 -0.046 0.000 0.905 146 T HN 0.312 nan 8.240 nan 0.000 0.490 147 A N 1.912 124.701 122.820 -0.051 0.000 2.548 147 A HA 0.201 4.521 4.320 0.000 0.000 0.247 147 A C 1.368 178.937 177.584 -0.026 0.000 1.067 147 A CA -0.059 51.953 52.037 -0.041 0.000 0.757 147 A CB 0.301 19.267 19.000 -0.058 0.000 0.996 147 A HN 0.148 nan 8.150 nan 0.000 0.504 148 R N 1.336 121.832 120.500 -0.007 0.000 2.128 148 R HA 0.054 4.394 4.340 0.000 0.000 0.211 148 R C -0.369 175.936 176.300 0.008 0.000 1.067 148 R CA 0.961 57.070 56.100 0.016 0.000 1.010 148 R CB -0.303 30.028 30.300 0.051 0.000 0.922 148 R HN 0.652 nan 8.270 nan 0.000 0.457 149 K N 0.730 121.129 120.400 -0.003 0.000 2.316 149 K HA 0.299 4.619 4.320 0.000 0.000 0.267 149 K C -0.353 176.229 176.600 -0.031 0.000 1.025 149 K CA -0.153 56.128 56.287 -0.010 0.000 0.896 149 K CB 2.056 34.552 32.500 -0.006 0.000 1.124 149 K HN -0.172 nan 8.250 nan 0.000 0.451 150 T N 0.556 115.086 114.554 -0.040 0.000 2.865 150 T HA 0.536 4.886 4.350 0.000 0.000 0.294 150 T C -0.320 174.331 174.700 -0.081 0.000 1.119 150 T CA -0.807 61.249 62.100 -0.073 0.000 1.007 150 T CB 0.890 69.712 68.868 -0.078 0.000 1.225 150 T HN 0.328 nan 8.240 nan 0.000 0.515 151 V N 0.000 119.822 119.914 -0.153 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.210 62.300 -0.151 0.000 1.235 151 V CB 0.000 31.533 31.823 -0.483 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556