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 2qou_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.004 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 R N 1.003 121.505 120.500 0.004 0.000 2.290 3 R HA 0.218 4.558 4.340 0.000 0.000 0.197 3 R C 0.197 176.499 176.300 0.004 0.000 0.913 3 R CA -0.164 55.938 56.100 0.004 0.000 1.040 3 R CB 0.389 30.691 30.300 0.003 0.000 0.992 3 R HN -0.123 nan 8.270 nan 0.000 0.500 4 R N 0.287 120.790 120.500 0.004 0.000 2.784 4 R HA -0.012 4.328 4.340 0.000 0.000 0.266 4 R C 0.148 176.450 176.300 0.004 0.000 1.044 4 R CA 0.727 56.829 56.100 0.004 0.000 1.151 4 R CB 0.767 31.070 30.300 0.004 0.000 1.037 4 R HN -0.002 nan 8.270 nan 0.000 0.478 5 V N 1.400 121.316 119.914 0.004 0.000 3.098 5 V HA 0.266 4.386 4.120 0.000 0.000 0.416 5 V C -0.056 176.041 176.094 0.004 0.000 1.449 5 V CA -0.929 61.374 62.300 0.004 0.000 1.486 5 V CB -0.892 30.933 31.823 0.004 0.000 1.277 5 V HN 0.597 nan 8.190 nan 0.000 0.623 6 I N 0.292 120.864 120.570 0.004 0.000 3.205 6 I HA 0.638 4.808 4.170 0.000 0.000 0.287 6 I C 1.367 177.486 176.117 0.005 0.000 1.266 6 I CA 1.299 62.602 61.300 0.004 0.000 1.378 6 I CB -0.406 37.596 38.000 0.005 0.000 1.347 6 I HN 0.228 nan 8.210 nan 0.000 0.603 7 G N 1.487 110.290 108.800 0.005 0.000 2.583 7 G HA2 0.425 4.385 3.960 0.000 0.000 0.214 7 G HA3 0.425 4.385 3.960 0.000 0.000 0.214 7 G C -0.291 174.612 174.900 0.005 0.000 2.072 7 G CA 0.312 45.415 45.100 0.005 0.000 0.745 7 G HN 0.814 nan 8.290 nan 0.000 0.762 8 Q N -0.268 119.535 119.800 0.006 0.000 2.482 8 Q HA 0.370 4.710 4.340 0.000 0.000 0.286 8 Q C -1.756 174.248 176.000 0.007 0.000 1.007 8 Q CA -0.712 55.095 55.803 0.006 0.000 0.801 8 Q CB 2.316 31.058 28.738 0.007 0.000 1.455 8 Q HN 0.375 nan 8.270 nan 0.000 0.398 9 R N 2.443 122.948 120.500 0.008 0.000 2.229 9 R HA 0.301 4.641 4.340 0.000 0.000 0.332 9 R C -0.362 175.945 176.300 0.012 0.000 0.989 9 R CA -0.290 55.816 56.100 0.009 0.000 0.842 9 R CB 0.723 31.029 30.300 0.009 0.000 1.119 9 R HN 0.461 nan 8.270 nan 0.000 0.456 10 K N 5.563 125.970 120.400 0.012 0.000 1.981 10 K HA 0.004 4.324 4.320 0.000 0.000 0.220 10 K C -0.084 176.526 176.600 0.017 0.000 1.176 10 K CA -0.029 56.267 56.287 0.014 0.000 1.181 10 K CB -0.514 31.994 32.500 0.014 0.000 1.218 10 K HN 0.390 nan 8.250 nan 0.000 0.260 11 I N 0.694 121.276 120.570 0.019 0.000 2.752 11 I HA -0.109 4.061 4.170 0.000 0.000 0.289 11 I C 0.632 176.765 176.117 0.027 0.000 1.197 11 I CA -0.006 61.307 61.300 0.022 0.000 1.432 11 I CB -0.151 37.864 38.000 0.026 0.000 1.359 11 I HN 0.225 nan 8.210 nan 0.000 0.571 12 L N 8.414 129.653 121.223 0.027 0.000 2.559 12 L HA 0.162 4.502 4.340 0.000 0.000 0.274 12 L C -1.601 175.294 176.870 0.041 0.000 1.205 12 L CA -0.880 53.979 54.840 0.031 0.000 0.907 12 L CB 0.102 42.178 42.059 0.028 0.000 1.153 12 L HN 0.618 nan 8.230 nan 0.000 0.490 13 P HA -0.067 nan 4.420 nan 0.000 0.271 13 P C -0.274 177.071 177.300 0.075 0.000 1.233 13 P CA -0.423 62.712 63.100 0.058 0.000 0.795 13 P CB 0.415 32.151 31.700 0.059 0.000 0.936 14 D N 1.072 121.524 120.400 0.086 0.000 2.667 14 D HA -0.100 4.540 4.640 0.000 0.000 0.226 14 D C -1.269 175.128 176.300 0.161 0.000 1.137 14 D CA -0.606 53.461 54.000 0.112 0.000 0.855 14 D CB 0.520 41.378 40.800 0.096 0.000 1.194 14 D HN 0.181 nan 8.370 nan 0.000 0.492 15 P HA -0.174 nan 4.420 nan 0.000 0.197 15 P C 1.303 178.725 177.300 0.204 0.000 1.076 15 P CA 0.718 63.912 63.100 0.156 0.000 0.876 15 P CB 0.035 31.799 31.700 0.106 0.000 0.705 16 K N -0.720 119.843 120.400 0.271 0.000 2.113 16 K HA -0.156 4.164 4.320 0.000 0.000 0.208 16 K C 2.104 178.890 176.600 0.311 0.000 1.047 16 K CA 1.551 57.996 56.287 0.264 0.000 0.928 16 K CB -0.466 32.215 32.500 0.302 0.000 0.716 16 K HN 0.025 nan 8.250 nan 0.000 0.446 17 F N -0.441 119.615 119.950 0.176 0.000 2.084 17 F HA 0.158 4.685 4.527 0.000 0.000 0.283 17 F C 1.771 177.606 175.800 0.058 0.000 1.141 17 F CA 1.494 59.548 58.000 0.091 0.000 1.146 17 F CB -0.561 38.468 39.000 0.048 0.000 1.035 17 F HN 0.299 nan 8.300 nan 0.000 0.485 18 G N -0.349 108.624 108.800 0.288 0.000 2.192 18 G HA2 -0.026 3.934 3.960 0.000 0.000 0.152 18 G HA3 -0.026 3.934 3.960 0.000 0.000 0.152 18 G C -0.549 174.425 174.900 0.123 0.000 1.057 18 G CA -0.129 45.065 45.100 0.156 0.000 0.748 18 G HN 0.546 nan 8.290 nan 0.000 0.488 19 S N -0.566 115.207 115.700 0.122 0.000 2.448 19 S HA 0.560 5.030 4.470 0.000 0.000 0.320 19 S C 0.786 175.422 174.600 0.059 0.000 1.071 19 S CA 0.058 58.305 58.200 0.079 0.000 1.113 19 S CB 2.124 65.362 63.200 0.063 0.000 0.972 19 S HN 0.313 nan 8.310 nan 0.000 0.465 20 E N 2.357 122.590 120.200 0.054 0.000 2.333 20 E HA -0.161 4.189 4.350 0.000 0.000 0.200 20 E C 1.148 177.779 176.600 0.052 0.000 1.010 20 E CA 1.256 57.685 56.400 0.048 0.000 0.841 20 E CB -0.330 29.394 29.700 0.039 0.000 0.757 20 E HN 0.870 nan 8.360 nan 0.000 0.508 21 L N -0.374 120.881 121.223 0.053 0.000 2.013 21 L HA -0.099 4.241 4.340 0.000 0.000 0.204 21 L C 2.570 179.497 176.870 0.094 0.000 1.081 21 L CA 0.736 55.616 54.840 0.067 0.000 0.751 21 L CB -0.838 41.258 42.059 0.063 0.000 0.901 21 L HN 0.112 nan 8.230 nan 0.000 0.440 22 L N 0.213 121.466 121.223 0.049 0.000 2.447 22 L HA -0.174 4.166 4.340 0.000 0.000 0.225 22 L C 2.636 179.539 176.870 0.054 0.000 1.148 22 L CA 0.699 55.514 54.840 -0.041 0.000 0.808 22 L CB -0.264 41.619 42.059 -0.293 0.000 0.928 22 L HN 0.355 nan 8.230 nan 0.000 0.448 23 A N 0.268 123.127 122.820 0.066 0.000 1.836 23 A HA -0.291 4.029 4.320 0.000 0.000 0.215 23 A C 2.225 179.865 177.584 0.093 0.000 1.214 23 A CA 2.008 54.090 52.037 0.075 0.000 0.636 23 A CB -0.674 18.364 19.000 0.062 0.000 0.847 23 A HN 0.333 nan 8.150 nan 0.000 0.451 24 K N -1.626 118.829 120.400 0.092 0.000 2.189 24 K HA -0.231 4.089 4.320 0.000 0.000 0.207 24 K C 1.715 178.380 176.600 0.108 0.000 1.046 24 K CA 1.736 58.072 56.287 0.082 0.000 0.928 24 K CB -0.462 32.084 32.500 0.075 0.000 0.720 24 K HN 0.510 nan 8.250 nan 0.000 0.458 25 F N 1.441 121.397 119.950 0.011 0.000 2.120 25 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 25 F C 2.093 177.885 175.800 -0.013 0.000 1.095 25 F CA 1.808 59.817 58.000 0.015 0.000 1.249 25 F CB -0.569 38.425 39.000 -0.011 0.000 0.995 25 F HN -0.101 nan 8.300 nan 0.000 0.480 26 V N -0.978 118.903 119.914 -0.054 0.000 2.427 26 V HA -0.217 3.903 4.120 0.000 0.000 0.248 26 V C 2.130 178.154 176.094 -0.117 0.000 1.051 26 V CA 2.246 64.468 62.300 -0.129 0.000 1.048 26 V CB -1.061 30.767 31.823 0.008 0.000 0.666 26 V HN 0.409 nan 8.190 nan 0.000 0.456 27 N N 0.621 119.288 118.700 -0.056 0.000 2.289 27 N HA -0.066 4.674 4.740 0.000 0.000 0.184 27 N C 1.681 177.150 175.510 -0.068 0.000 1.016 27 N CA 1.931 54.956 53.050 -0.042 0.000 0.872 27 N CB -0.079 38.403 38.487 -0.009 0.000 0.973 27 N HN 0.503 nan 8.380 nan 0.000 0.433 28 I N 0.355 120.857 120.570 -0.112 0.000 2.585 28 I HA -0.049 4.121 4.170 0.000 0.000 0.254 28 I C 2.210 178.225 176.117 -0.169 0.000 1.129 28 I CA 0.388 61.617 61.300 -0.117 0.000 1.455 28 I CB -0.910 37.025 38.000 -0.108 0.000 1.111 28 I HN 0.047 nan 8.210 nan 0.000 0.433 29 L N -0.153 120.898 121.223 -0.286 0.000 2.291 29 L HA 0.023 4.363 4.340 0.000 0.000 0.214 29 L C 1.435 178.217 176.870 -0.146 0.000 1.120 29 L CA 0.549 55.224 54.840 -0.276 0.000 0.799 29 L CB 0.225 42.019 42.059 -0.443 0.000 0.925 29 L HN 0.159 nan 8.230 nan 0.000 0.446 30 M N -0.982 118.550 119.600 -0.113 0.000 2.363 30 M HA 0.414 4.894 4.480 0.000 0.000 0.280 30 M C -0.958 175.312 176.300 -0.050 0.000 1.182 30 M CA -0.193 55.067 55.300 -0.067 0.000 0.974 30 M CB 1.733 34.302 32.600 -0.051 0.000 1.452 30 M HN -0.134 nan 8.290 nan 0.000 0.507 31 V N 0.556 120.449 119.914 -0.034 0.000 3.279 31 V HA 0.159 4.279 4.120 0.000 0.000 0.281 31 V C -1.369 174.714 176.094 -0.018 0.000 1.601 31 V CA 0.014 62.299 62.300 -0.024 0.000 1.044 31 V CB 2.177 33.986 31.823 -0.023 0.000 1.205 31 V HN 1.032 nan 8.190 nan 0.000 0.464 32 D N 2.226 122.618 120.400 -0.013 0.000 3.018 32 D HA -0.106 4.534 4.640 0.000 0.000 0.224 32 D C 0.614 176.908 176.300 -0.011 0.000 1.185 32 D CA 2.192 56.186 54.000 -0.010 0.000 0.858 32 D CB -1.054 39.740 40.800 -0.009 0.000 1.112 32 D HN 1.989 nan 8.370 nan 0.000 0.415 33 G N 0.205 108.997 108.800 -0.012 0.000 2.531 33 G HA2 -0.292 3.668 3.960 0.000 0.000 0.283 33 G HA3 -0.292 3.668 3.960 0.000 0.000 0.283 33 G C -0.022 174.870 174.900 -0.013 0.000 1.068 33 G CA 0.223 45.316 45.100 -0.012 0.000 1.273 33 G HN 0.428 nan 8.290 nan 0.000 0.532 34 K N 0.184 120.575 120.400 -0.016 0.000 3.350 34 K HA 0.226 4.546 4.320 0.000 0.000 0.167 34 K C 1.292 177.880 176.600 -0.020 0.000 1.058 34 K CA -0.725 55.552 56.287 -0.017 0.000 0.783 34 K CB 0.810 33.300 32.500 -0.016 0.000 0.872 34 K HN 0.142 nan 8.250 nan 0.000 0.561 35 K N 1.439 121.828 120.400 -0.019 0.000 2.059 35 K HA -0.219 4.101 4.320 0.000 0.000 0.212 35 K C 2.048 178.632 176.600 -0.026 0.000 1.050 35 K CA 2.553 58.828 56.287 -0.020 0.000 0.927 35 K CB -0.164 32.327 32.500 -0.015 0.000 0.714 35 K HN 0.376 nan 8.250 nan 0.000 0.447 36 S N -1.044 114.639 115.700 -0.028 0.000 2.359 36 S HA -0.203 4.267 4.470 0.000 0.000 0.223 36 S C 2.122 176.699 174.600 -0.037 0.000 1.039 36 S CA 1.998 60.176 58.200 -0.037 0.000 1.042 36 S CB -1.118 62.063 63.200 -0.032 0.000 0.915 36 S HN 0.323 nan 8.310 nan 0.000 0.439 37 T N 2.657 117.195 114.554 -0.027 0.000 2.759 37 T HA 0.042 4.392 4.350 0.000 0.000 0.269 37 T C 2.181 176.870 174.700 -0.019 0.000 1.042 37 T CA 1.362 63.449 62.100 -0.021 0.000 1.140 37 T CB -1.001 67.857 68.868 -0.017 0.000 0.864 37 T HN 0.664 nan 8.240 nan 0.000 0.455 38 A N 1.778 124.585 122.820 -0.022 0.000 1.859 38 A HA -0.238 4.082 4.320 0.000 0.000 0.218 38 A C 2.174 179.763 177.584 0.009 0.000 1.209 38 A CA 2.187 54.212 52.037 -0.021 0.000 0.639 38 A CB -0.906 18.076 19.000 -0.029 0.000 0.835 38 A HN 0.445 nan 8.150 nan 0.000 0.450 39 E N 0.337 120.539 120.200 0.002 0.000 2.130 39 E HA -0.140 4.210 4.350 0.000 0.000 0.196 39 E C 2.278 178.896 176.600 0.029 0.000 0.998 39 E CA 1.569 57.976 56.400 0.012 0.000 0.806 39 E CB -0.341 29.223 29.700 -0.227 0.000 0.738 39 E HN 0.635 nan 8.360 nan 0.000 0.459 40 S N -0.205 115.487 115.700 -0.014 0.000 2.419 40 S HA -0.136 4.334 4.470 0.000 0.000 0.235 40 S C 1.856 176.484 174.600 0.048 0.000 1.019 40 S CA 1.045 59.249 58.200 0.006 0.000 0.982 40 S CB -0.161 63.034 63.200 -0.008 0.000 0.789 40 S HN 0.251 nan 8.310 nan 0.000 0.490 41 I N -0.001 120.600 120.570 0.052 0.000 3.172 41 I HA 0.021 4.191 4.170 0.000 0.000 0.278 41 I C 1.964 178.131 176.117 0.083 0.000 1.174 41 I CA 0.309 61.640 61.300 0.051 0.000 1.445 41 I CB -0.194 37.816 38.000 0.016 0.000 1.175 41 I HN 0.098 nan 8.210 nan 0.000 0.447 42 V N 0.532 120.516 119.914 0.116 0.000 2.307 42 V HA -0.292 3.828 4.120 0.000 0.000 0.245 42 V C 2.105 178.285 176.094 0.145 0.000 1.045 42 V CA 2.054 64.437 62.300 0.139 0.000 1.024 42 V CB -0.771 31.155 31.823 0.172 0.000 0.651 42 V HN 0.371 nan 8.190 nan 0.000 0.449 43 Y N -0.458 119.839 120.300 -0.004 0.000 2.561 43 Y HA -0.068 4.482 4.550 0.000 0.000 0.291 43 Y C 2.689 178.602 175.900 0.022 0.000 1.141 43 Y CA 0.819 58.924 58.100 0.008 0.000 1.303 43 Y CB 0.031 38.517 38.460 0.043 0.000 1.015 43 Y HN 0.242 nan 8.280 nan 0.000 0.547 44 S N -0.191 115.608 115.700 0.163 0.000 2.515 44 S HA -0.009 4.461 4.470 0.000 0.000 0.231 44 S C 1.753 176.395 174.600 0.070 0.000 0.987 44 S CA 0.853 59.114 58.200 0.101 0.000 0.936 44 S CB -0.076 63.171 63.200 0.077 0.000 0.766 44 S HN 0.396 nan 8.310 nan 0.000 0.528 45 A N -0.036 122.820 122.820 0.060 0.000 2.358 45 A HA 0.444 4.764 4.320 0.000 0.000 0.223 45 A C 1.553 179.141 177.584 0.007 0.000 1.218 45 A CA 0.051 52.115 52.037 0.045 0.000 0.942 45 A CB -0.309 18.732 19.000 0.069 0.000 1.005 45 A HN 0.479 nan 8.150 nan 0.000 0.514 46 L N 0.389 121.582 121.223 -0.050 0.000 2.004 46 L HA 0.064 4.404 4.340 0.000 0.000 0.205 46 L C 1.974 178.801 176.870 -0.072 0.000 1.089 46 L CA 2.433 57.179 54.840 -0.156 0.000 0.756 46 L CB -0.683 41.132 42.059 -0.407 0.000 0.900 46 L HN 0.409 nan 8.230 nan 0.000 0.440 47 E N -0.831 119.356 120.200 -0.022 0.000 2.160 47 E HA -0.201 4.149 4.350 0.000 0.000 0.195 47 E C 1.853 178.478 176.600 0.041 0.000 0.991 47 E CA 1.754 58.182 56.400 0.046 0.000 0.810 47 E CB -0.221 29.542 29.700 0.106 0.000 0.742 47 E HN 0.609 nan 8.360 nan 0.000 0.466 48 T N 1.712 116.289 114.554 0.038 0.000 2.668 48 T HA -0.149 4.201 4.350 0.000 0.000 0.262 48 T C 1.956 176.673 174.700 0.028 0.000 1.045 48 T CA 1.064 63.186 62.100 0.036 0.000 1.152 48 T CB -0.381 68.510 68.868 0.039 0.000 0.864 48 T HN 0.175 nan 8.240 nan 0.000 0.419 49 L N 0.878 122.116 121.223 0.024 0.000 2.129 49 L HA -0.137 4.203 4.340 0.000 0.000 0.212 49 L C 2.551 179.434 176.870 0.021 0.000 1.087 49 L CA 1.677 56.531 54.840 0.024 0.000 0.757 49 L CB -0.523 41.552 42.059 0.027 0.000 0.896 49 L HN 0.269 nan 8.230 nan 0.000 0.434 50 A N -0.451 122.380 122.820 0.019 0.000 1.873 50 A HA -0.261 4.059 4.320 0.000 0.000 0.215 50 A C 2.269 179.868 177.584 0.025 0.000 1.186 50 A CA 1.596 53.646 52.037 0.023 0.000 0.616 50 A CB -0.873 18.145 19.000 0.030 0.000 0.823 50 A HN 0.665 nan 8.150 nan 0.000 0.442 51 Q N 0.663 120.479 119.800 0.027 0.000 2.062 51 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 51 Q C 2.072 178.085 176.000 0.021 0.000 0.996 51 Q CA 2.423 58.241 55.803 0.025 0.000 0.859 51 Q CB -0.486 28.268 28.738 0.027 0.000 0.920 51 Q HN 0.722 nan 8.270 nan 0.000 0.415 52 R N 0.377 120.889 120.500 0.021 0.000 2.170 52 R HA -0.109 4.231 4.340 0.000 0.000 0.242 52 R C 2.233 178.543 176.300 0.016 0.000 1.145 52 R CA 1.588 57.699 56.100 0.018 0.000 0.984 52 R CB -0.266 30.046 30.300 0.019 0.000 0.869 52 R HN 0.474 nan 8.270 nan 0.000 0.455 53 S N -1.706 114.004 115.700 0.016 0.000 2.559 53 S HA 0.216 4.686 4.470 0.000 0.000 0.226 53 S C 1.457 176.066 174.600 0.014 0.000 1.000 53 S CA 0.083 58.292 58.200 0.014 0.000 0.948 53 S CB 1.058 64.265 63.200 0.013 0.000 0.870 53 S HN 0.432 nan 8.310 nan 0.000 0.497 54 G N 2.657 111.467 108.800 0.017 0.000 2.230 54 G HA2 -0.399 3.561 3.960 0.000 0.000 0.270 54 G HA3 -0.399 3.561 3.960 0.000 0.000 0.270 54 G C 0.079 174.990 174.900 0.019 0.000 0.987 54 G CA 1.269 46.379 45.100 0.018 0.000 0.664 54 G HN 0.963 nan 8.290 nan 0.000 0.539 55 K N -0.345 120.067 120.400 0.019 0.000 2.132 55 K HA 0.699 5.019 4.320 0.000 0.000 0.241 55 K C 0.181 176.799 176.600 0.029 0.000 1.000 55 K CA -0.393 55.907 56.287 0.021 0.000 0.911 55 K CB 1.074 33.584 32.500 0.016 0.000 1.093 55 K HN -0.018 nan 8.250 nan 0.000 0.460 56 S N 1.723 117.444 115.700 0.035 0.000 2.544 56 S HA -0.025 4.445 4.470 0.000 0.000 0.290 56 S C 0.452 175.081 174.600 0.048 0.000 1.276 56 S CA -0.355 57.877 58.200 0.054 0.000 1.075 56 S CB 0.633 63.870 63.200 0.062 0.000 0.849 56 S HN 0.671 nan 8.310 nan 0.000 0.494 57 E N 3.546 123.777 120.200 0.051 0.000 2.106 57 E HA -0.176 4.174 4.350 0.000 0.000 0.192 57 E C 1.913 178.489 176.600 -0.040 0.000 0.984 57 E CA 1.012 57.411 56.400 -0.003 0.000 0.806 57 E CB -0.605 29.072 29.700 -0.040 0.000 0.750 57 E HN 0.786 nan 8.360 nan 0.000 0.458 58 L N -0.740 120.465 121.223 -0.030 0.000 2.127 58 L HA -0.040 4.300 4.340 0.000 0.000 0.211 58 L C 2.013 178.907 176.870 0.040 0.000 1.089 58 L CA 1.794 56.592 54.840 -0.070 0.000 0.757 58 L CB -0.424 41.660 42.059 0.041 0.000 0.899 58 L HN -0.070 nan 8.230 nan 0.000 0.434 59 E N 0.780 121.007 120.200 0.046 0.000 2.140 59 E HA 0.092 4.442 4.350 0.000 0.000 0.191 59 E C 2.399 179.009 176.600 0.017 0.000 0.973 59 E CA 0.866 57.285 56.400 0.032 0.000 0.829 59 E CB -0.114 29.601 29.700 0.025 0.000 0.781 59 E HN 0.515 nan 8.360 nan 0.000 0.466 60 A N 0.495 123.330 122.820 0.025 0.000 2.125 60 A HA -0.155 4.165 4.320 0.000 0.000 0.219 60 A C 1.787 179.382 177.584 0.020 0.000 1.156 60 A CA 0.705 52.749 52.037 0.012 0.000 0.671 60 A CB -0.605 18.405 19.000 0.017 0.000 0.794 60 A HN 0.338 nan 8.150 nan 0.000 0.459 61 F N 0.944 120.807 119.950 -0.145 0.000 2.022 61 F HA -0.136 4.391 4.527 0.000 0.000 0.293 61 F C 2.091 177.774 175.800 -0.196 0.000 1.142 61 F CA 2.028 59.900 58.000 -0.214 0.000 1.177 61 F CB -0.897 37.917 39.000 -0.310 0.000 0.982 61 F HN 0.409 nan 8.300 nan 0.000 0.473 62 E N 0.069 119.967 120.200 -0.503 0.000 2.169 62 E HA -0.233 4.117 4.350 0.000 0.000 0.202 62 E C 2.157 178.538 176.600 -0.365 0.000 1.016 62 E CA 1.897 57.964 56.400 -0.555 0.000 0.817 62 E CB -0.271 29.271 29.700 -0.263 0.000 0.736 62 E HN 0.356 nan 8.360 nan 0.000 0.462 63 V N 1.271 121.053 119.914 -0.220 0.000 2.231 63 V HA -0.375 3.745 4.120 0.000 0.000 0.250 63 V C 2.517 178.520 176.094 -0.153 0.000 1.058 63 V CA 2.251 64.467 62.300 -0.140 0.000 1.022 63 V CB -1.109 30.666 31.823 -0.079 0.000 0.640 63 V HN 0.525 nan 8.190 nan 0.000 0.445 64 A N -0.727 121.991 122.820 -0.169 0.000 1.940 64 A HA -0.185 4.135 4.320 0.000 0.000 0.219 64 A C 2.118 179.598 177.584 -0.173 0.000 1.176 64 A CA 2.007 53.965 52.037 -0.132 0.000 0.631 64 A CB -0.554 18.390 19.000 -0.094 0.000 0.814 64 A HN 0.419 nan 8.150 nan 0.000 0.446 65 L N -0.114 120.913 121.223 -0.327 0.000 1.976 65 L HA -0.175 4.165 4.340 0.000 0.000 0.209 65 L C 2.360 179.117 176.870 -0.189 0.000 1.071 65 L CA 2.290 56.942 54.840 -0.314 0.000 0.746 65 L CB -1.106 40.643 42.059 -0.517 0.000 0.890 65 L HN 0.500 nan 8.230 nan 0.000 0.432 66 E N -0.474 119.616 120.200 -0.183 0.000 2.208 66 E HA -0.282 4.068 4.350 0.000 0.000 0.202 66 E C 1.846 178.412 176.600 -0.056 0.000 1.014 66 E CA 1.450 57.785 56.400 -0.110 0.000 0.819 66 E CB -0.302 29.338 29.700 -0.099 0.000 0.735 66 E HN 0.549 nan 8.360 nan 0.000 0.469 67 N N 0.406 119.076 118.700 -0.051 0.000 2.135 67 N HA -0.087 4.653 4.740 0.000 0.000 0.186 67 N C 0.858 176.389 175.510 0.035 0.000 1.027 67 N CA 0.975 54.023 53.050 -0.004 0.000 0.849 67 N CB 0.117 38.601 38.487 -0.005 0.000 1.002 67 N HN 0.027 nan 8.380 nan 0.000 0.425 68 V N 2.656 122.583 119.914 0.021 0.000 2.135 68 V HA 0.232 4.352 4.120 0.000 0.000 0.287 68 V C 0.202 176.300 176.094 0.006 0.000 1.607 68 V CA -0.040 62.306 62.300 0.077 0.000 1.585 68 V CB -0.906 30.986 31.823 0.116 0.000 1.470 68 V HN 0.104 nan 8.190 nan 0.000 0.513 69 R N 3.383 123.900 120.500 0.028 0.000 2.407 69 R HA 0.327 4.667 4.340 0.000 0.000 0.298 69 R C -2.883 173.444 176.300 0.046 0.000 1.166 69 R CA -1.532 54.554 56.100 -0.023 0.000 1.006 69 R CB 2.216 32.503 30.300 -0.021 0.000 1.145 69 R HN 0.254 nan 8.270 nan 0.000 0.538 70 P HA 0.014 nan 4.420 nan 0.000 0.273 70 P C 0.321 177.606 177.300 -0.026 0.000 1.428 70 P CA -0.028 62.887 63.100 -0.307 0.000 0.995 70 P CB 1.200 32.814 31.700 -0.143 0.000 1.286 71 T N 2.505 117.232 114.554 0.289 0.000 3.380 71 T HA 0.246 4.596 4.350 0.000 0.000 0.250 71 T C 0.255 175.047 174.700 0.154 0.000 1.082 71 T CA -0.088 62.120 62.100 0.179 0.000 0.968 71 T CB -0.807 68.155 68.868 0.155 0.000 1.027 71 T HN 0.297 nan 8.240 nan 0.000 0.575 72 V N -0.375 119.625 119.914 0.144 0.000 2.950 72 V HA 0.753 4.873 4.120 0.000 0.000 0.295 72 V C -1.355 174.779 176.094 0.066 0.000 1.297 72 V CA -1.332 61.037 62.300 0.115 0.000 0.962 72 V CB 1.831 33.753 31.823 0.166 0.000 1.081 72 V HN 0.472 nan 8.190 nan 0.000 0.432 73 E N 2.456 122.686 120.200 0.051 0.000 2.388 73 E HA 0.671 5.021 4.350 0.000 0.000 0.280 73 E C -0.943 175.676 176.600 0.032 0.000 1.019 73 E CA -1.059 55.365 56.400 0.040 0.000 0.806 73 E CB 2.351 32.083 29.700 0.053 0.000 1.246 73 E HN 1.415 nan 8.360 nan 0.000 0.443 74 V N -0.550 119.375 119.914 0.019 0.000 3.264 74 V HA 0.528 4.648 4.120 0.000 0.000 0.304 74 V C 0.006 176.117 176.094 0.029 0.000 1.086 74 V CA -0.498 61.810 62.300 0.013 0.000 1.090 74 V CB 1.111 32.925 31.823 -0.015 0.000 1.112 74 V HN 0.808 nan 8.190 nan 0.000 0.472 75 K N 0.969 121.393 120.400 0.039 0.000 2.471 75 K HA 0.395 4.715 4.320 0.000 0.000 0.252 75 K C -0.541 176.091 176.600 0.053 0.000 0.938 75 K CA -0.373 55.941 56.287 0.045 0.000 0.796 75 K CB 1.973 34.503 32.500 0.050 0.000 1.161 75 K HN 0.852 nan 8.250 nan 0.000 0.425 76 S N 3.397 119.123 115.700 0.043 0.000 2.671 76 S HA 0.055 4.525 4.470 0.000 0.000 0.331 76 S C -0.107 174.519 174.600 0.043 0.000 1.182 76 S CA -0.019 58.207 58.200 0.042 0.000 1.276 76 S CB -0.257 62.961 63.200 0.029 0.000 1.360 76 S HN 0.377 nan 8.310 nan 0.000 0.563 77 R N 2.357 122.894 120.500 0.062 0.000 2.295 77 R HA 0.291 4.631 4.340 0.000 0.000 0.324 77 R C 0.141 176.448 176.300 0.011 0.000 0.968 77 R CA -0.487 55.642 56.100 0.049 0.000 0.837 77 R CB 0.488 30.838 30.300 0.083 0.000 1.133 77 R HN 0.275 nan 8.270 nan 0.000 0.450 78 R N 3.447 123.935 120.500 -0.020 0.000 4.394 78 R HA 0.230 4.570 4.340 0.000 0.000 0.257 78 R C -0.683 175.563 176.300 -0.091 0.000 1.727 78 R CA -0.069 55.991 56.100 -0.067 0.000 1.497 78 R CB 0.024 30.297 30.300 -0.045 0.000 1.406 78 R HN 0.261 nan 8.270 nan 0.000 0.745 79 V N -1.052 118.798 119.914 -0.106 0.000 2.667 79 V HA 0.475 4.595 4.120 0.000 0.000 0.308 79 V C 1.211 177.192 176.094 -0.188 0.000 1.048 79 V CA -0.270 61.975 62.300 -0.092 0.000 0.928 79 V CB 1.794 33.609 31.823 -0.014 0.000 1.004 79 V HN 0.721 nan 8.190 nan 0.000 0.444 80 G N 2.059 110.785 108.800 -0.123 0.000 2.162 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.260 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.260 80 G C 0.997 175.776 174.900 -0.202 0.000 0.976 80 G CA 0.856 45.889 45.100 -0.111 0.000 0.655 80 G HN 2.151 nan 8.290 nan 0.000 0.533 81 G N -1.430 107.233 108.800 -0.228 0.000 2.261 81 G HA2 0.206 4.166 3.960 0.000 0.000 0.228 81 G HA3 0.206 4.166 3.960 0.000 0.000 0.228 81 G C 0.666 175.425 174.900 -0.234 0.000 2.090 81 G CA 1.176 46.162 45.100 -0.191 0.000 1.588 81 G HN 1.870 nan 8.290 nan 0.000 0.520 82 S N 0.332 115.815 115.700 -0.362 0.000 2.647 82 S HA 0.631 5.101 4.470 0.000 0.000 0.284 82 S C 0.681 175.083 174.600 -0.330 0.000 1.134 82 S CA 1.018 59.067 58.200 -0.252 0.000 1.027 82 S CB 0.750 63.890 63.200 -0.099 0.000 1.180 82 S HN 1.563 nan 8.310 nan 0.000 0.521 83 T N 1.100 115.587 114.554 -0.111 0.000 2.739 83 T HA 0.356 4.706 4.350 0.000 0.000 0.298 83 T C -0.651 174.165 174.700 0.193 0.000 0.929 83 T CA -0.191 61.904 62.100 -0.009 0.000 1.014 83 T CB -0.672 68.215 68.868 0.032 0.000 0.914 83 T HN 0.515 nan 8.240 nan 0.000 0.509 84 Y N 2.874 123.259 120.300 0.142 0.000 2.802 84 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 84 Y C 1.114 177.123 175.900 0.183 0.000 1.193 84 Y CA -1.442 56.827 58.100 0.282 0.000 1.427 84 Y CB 0.439 39.135 38.460 0.393 0.000 1.357 84 Y HN 0.533 nan 8.280 nan 0.000 0.501 85 Q N 2.385 122.296 119.800 0.186 0.000 2.262 85 Q HA 0.049 4.389 4.340 0.000 0.000 0.298 85 Q C -0.538 175.452 176.000 -0.017 0.000 1.083 85 Q CA 0.203 56.036 55.803 0.050 0.000 0.962 85 Q CB 0.910 29.636 28.738 -0.020 0.000 1.104 85 Q HN 0.337 nan 8.270 nan 0.000 0.376 86 V N 6.244 126.194 119.914 0.059 0.000 2.378 86 V HA 0.309 4.429 4.120 0.000 0.000 0.288 86 V C -2.010 174.105 176.094 0.036 0.000 1.016 86 V CA -1.911 60.428 62.300 0.065 0.000 0.840 86 V CB 1.676 33.595 31.823 0.160 0.000 0.994 86 V HN 0.681 nan 8.190 nan 0.000 0.431 87 P HA 0.349 nan 4.420 nan 0.000 0.281 87 P C -0.901 176.423 177.300 0.039 0.000 1.252 87 P CA 0.013 63.125 63.100 0.020 0.000 0.778 87 P CB 2.306 34.008 31.700 0.004 0.000 0.895 88 V N 3.230 123.170 119.914 0.043 0.000 3.012 88 V HA 0.206 4.326 4.120 0.000 0.000 0.307 88 V C -0.423 175.697 176.094 0.044 0.000 1.166 88 V CA -0.946 61.381 62.300 0.044 0.000 0.974 88 V CB 2.241 34.090 31.823 0.043 0.000 1.040 88 V HN 0.501 nan 8.190 nan 0.000 0.428 89 E N 2.354 122.580 120.200 0.042 0.000 2.521 89 E HA 0.205 4.555 4.350 0.000 0.000 0.270 89 E C -0.286 176.333 176.600 0.032 0.000 1.082 89 E CA 0.493 56.918 56.400 0.042 0.000 0.997 89 E CB 0.364 30.082 29.700 0.031 0.000 0.990 89 E HN 0.799 nan 8.360 nan 0.000 0.458 90 V N -0.429 119.501 119.914 0.027 0.000 2.459 90 V HA 0.543 4.663 4.120 0.000 0.000 0.295 90 V C 0.017 176.110 176.094 -0.002 0.000 1.029 90 V CA -1.299 61.006 62.300 0.008 0.000 0.874 90 V CB 1.655 33.474 31.823 -0.006 0.000 0.985 90 V HN 0.453 nan 8.190 nan 0.000 0.438 91 R N 5.623 126.120 120.500 -0.006 0.000 2.861 91 R HA 0.258 4.598 4.340 0.000 0.000 0.268 91 R C -1.287 175.001 176.300 -0.021 0.000 1.027 91 R CA -0.701 55.393 56.100 -0.010 0.000 1.163 91 R CB -0.150 30.145 30.300 -0.008 0.000 1.060 91 R HN 0.669 nan 8.270 nan 0.000 0.483 92 P HA -0.187 nan 4.420 nan 0.000 0.208 92 P C 1.090 178.367 177.300 -0.039 0.000 1.195 92 P CA 1.980 65.063 63.100 -0.029 0.000 0.927 92 P CB -0.281 31.406 31.700 -0.021 0.000 0.778 93 V N -0.931 118.966 119.914 -0.029 0.000 2.428 93 V HA -0.280 3.840 4.120 0.000 0.000 0.255 93 V C 2.812 178.879 176.094 -0.045 0.000 1.080 93 V CA 2.275 64.558 62.300 -0.030 0.000 1.083 93 V CB -1.747 30.066 31.823 -0.017 0.000 0.665 93 V HN 0.035 nan 8.190 nan 0.000 0.461 94 R N 0.360 120.830 120.500 -0.049 0.000 2.064 94 R HA -0.132 4.208 4.340 0.000 0.000 0.228 94 R C 2.654 178.884 176.300 -0.117 0.000 1.144 94 R CA 1.721 57.780 56.100 -0.067 0.000 0.932 94 R CB -0.442 29.829 30.300 -0.049 0.000 0.833 94 R HN 0.555 nan 8.270 nan 0.000 0.429 95 R N 0.721 121.153 120.500 -0.113 0.000 2.171 95 R HA -0.238 4.102 4.340 0.000 0.000 0.232 95 R C 2.027 178.207 176.300 -0.200 0.000 1.116 95 R CA 2.769 58.774 56.100 -0.159 0.000 0.901 95 R CB -0.757 29.484 30.300 -0.098 0.000 0.850 95 R HN 0.486 nan 8.270 nan 0.000 0.431 96 N N 0.377 118.992 118.700 -0.143 0.000 2.133 96 N HA -0.236 4.504 4.740 0.000 0.000 0.193 96 N C 1.545 176.970 175.510 -0.143 0.000 1.012 96 N CA 1.915 54.879 53.050 -0.143 0.000 0.871 96 N CB -0.605 37.821 38.487 -0.101 0.000 1.011 96 N HN 0.399 nan 8.380 nan 0.000 0.435 97 A N 1.249 123.993 122.820 -0.127 0.000 1.840 97 A HA 0.078 4.398 4.320 0.000 0.000 0.214 97 A C 2.277 179.738 177.584 -0.205 0.000 1.198 97 A CA 1.105 53.081 52.037 -0.101 0.000 0.608 97 A CB -0.993 17.965 19.000 -0.070 0.000 0.839 97 A HN 0.260 nan 8.150 nan 0.000 0.443 98 L N -0.405 120.622 121.223 -0.327 0.000 2.103 98 L HA -0.336 4.004 4.340 0.000 0.000 0.215 98 L C 2.993 179.273 176.870 -0.984 0.000 1.080 98 L CA 1.350 55.808 54.840 -0.637 0.000 0.764 98 L CB -0.819 40.802 42.059 -0.730 0.000 0.890 98 L HN 0.489 nan 8.230 nan 0.000 0.435 99 A N 0.139 122.565 122.820 -0.658 0.000 1.832 99 A HA -0.222 4.098 4.320 0.000 0.000 0.214 99 A C 2.314 179.816 177.584 -0.138 0.000 1.200 99 A CA 1.836 53.611 52.037 -0.436 0.000 0.610 99 A CB -0.583 18.255 19.000 -0.270 0.000 0.842 99 A HN 0.319 nan 8.150 nan 0.000 0.444 100 M N -0.731 118.856 119.600 -0.022 0.000 2.103 100 M HA -0.287 4.193 4.480 0.000 0.000 0.255 100 M C 2.372 178.796 176.300 0.206 0.000 1.074 100 M CA 2.083 57.536 55.300 0.256 0.000 1.090 100 M CB -0.601 32.249 32.600 0.416 0.000 1.325 100 M HN 0.385 nan 8.290 nan 0.000 0.403 101 R N -0.599 119.937 120.500 0.059 0.000 2.070 101 R HA -0.159 4.181 4.340 0.000 0.000 0.232 101 R C 2.040 178.472 176.300 0.220 0.000 1.138 101 R CA 1.732 57.884 56.100 0.086 0.000 0.936 101 R CB -0.580 29.746 30.300 0.042 0.000 0.839 101 R HN 0.433 nan 8.270 nan 0.000 0.429 102 W N 1.420 122.744 121.300 0.040 0.000 2.305 102 W HA -0.156 4.504 4.660 -0.000 0.000 0.308 102 W C 2.116 178.659 176.519 0.041 0.000 1.226 102 W CA 0.590 57.951 57.345 0.026 0.000 1.253 102 W CB -1.027 28.440 29.460 0.012 0.000 1.146 102 W HN 0.095 nan 8.180 nan 0.000 0.507 103 I N -0.436 120.319 120.570 0.308 0.000 2.194 103 I HA -0.332 3.838 4.170 0.000 0.000 0.246 103 I C 2.159 178.383 176.117 0.178 0.000 1.093 103 I CA 1.384 62.822 61.300 0.229 0.000 1.355 103 I CB -1.246 36.910 38.000 0.260 0.000 1.046 103 I HN -0.239 nan 8.210 nan 0.000 0.413 104 V N 0.954 120.961 119.914 0.154 0.000 2.223 104 V HA -0.290 3.830 4.120 0.000 0.000 0.244 104 V C 2.406 178.541 176.094 0.068 0.000 1.045 104 V CA 2.172 64.517 62.300 0.075 0.000 1.000 104 V CB -0.895 30.937 31.823 0.014 0.000 0.635 104 V HN 0.419 nan 8.190 nan 0.000 0.445 105 E N 0.697 120.946 120.200 0.082 0.000 2.049 105 E HA -0.273 4.077 4.350 0.000 0.000 0.198 105 E C 2.288 178.915 176.600 0.046 0.000 1.007 105 E CA 1.626 58.060 56.400 0.058 0.000 0.809 105 E CB -0.502 29.238 29.700 0.066 0.000 0.749 105 E HN 0.585 nan 8.360 nan 0.000 0.450 106 A N 1.184 124.039 122.820 0.060 0.000 1.933 106 A HA -0.121 4.199 4.320 0.000 0.000 0.218 106 A C 2.348 179.958 177.584 0.045 0.000 1.175 106 A CA 1.778 53.840 52.037 0.041 0.000 0.628 106 A CB -0.639 18.391 19.000 0.050 0.000 0.814 106 A HN 0.306 nan 8.150 nan 0.000 0.444 107 A N -0.227 122.630 122.820 0.062 0.000 1.872 107 A HA -0.091 4.229 4.320 0.000 0.000 0.214 107 A C 2.229 179.837 177.584 0.039 0.000 1.187 107 A CA 1.317 53.389 52.037 0.058 0.000 0.614 107 A CB -0.439 18.608 19.000 0.079 0.000 0.826 107 A HN 0.537 nan 8.150 nan 0.000 0.442 108 R N -0.304 120.216 120.500 0.033 0.000 2.082 108 R HA -0.128 4.212 4.340 0.000 0.000 0.234 108 R C 2.139 178.449 176.300 0.016 0.000 1.136 108 R CA 1.636 57.748 56.100 0.020 0.000 0.935 108 R CB -0.337 29.971 30.300 0.014 0.000 0.842 108 R HN 0.372 nan 8.270 nan 0.000 0.430 109 K N 1.254 121.663 120.400 0.015 0.000 2.555 109 K HA -0.054 4.266 4.320 0.000 0.000 0.193 109 K C 1.536 178.141 176.600 0.009 0.000 1.032 109 K CA 0.357 56.649 56.287 0.009 0.000 1.004 109 K CB 0.038 32.541 32.500 0.004 0.000 0.804 109 K HN 0.120 nan 8.250 nan 0.000 0.496 110 R N -0.237 120.272 120.500 0.015 0.000 2.316 110 R HA -0.131 4.209 4.340 0.000 0.000 0.232 110 R C 1.112 177.419 176.300 0.011 0.000 1.137 110 R CA 0.871 56.980 56.100 0.015 0.000 1.012 110 R CB -0.447 29.866 30.300 0.022 0.000 0.859 110 R HN 0.481 nan 8.270 nan 0.000 0.474 111 G N 1.410 110.216 108.800 0.010 0.000 2.269 111 G HA2 -0.348 3.612 3.960 0.000 0.000 0.277 111 G HA3 -0.348 3.612 3.960 0.000 0.000 0.277 111 G C -0.046 174.859 174.900 0.009 0.000 1.008 111 G CA 1.126 46.230 45.100 0.008 0.000 0.774 111 G HN 0.392 nan 8.290 nan 0.000 0.511 112 D N -0.299 120.108 120.400 0.012 0.000 1.685 112 D HA 0.229 4.869 4.640 0.000 0.000 0.313 112 D C 2.198 178.505 176.300 0.011 0.000 1.065 112 D CA 0.792 54.799 54.000 0.012 0.000 0.879 112 D CB 0.056 40.866 40.800 0.016 0.000 1.370 112 D HN 0.144 nan 8.370 nan 0.000 0.483 113 K N -0.597 119.811 120.400 0.013 0.000 2.274 113 K HA 0.345 4.665 4.320 0.000 0.000 0.219 113 K C 0.218 176.825 176.600 0.012 0.000 1.058 113 K CA 0.367 56.661 56.287 0.012 0.000 0.920 113 K CB 0.033 32.540 32.500 0.013 0.000 1.124 113 K HN 0.101 nan 8.250 nan 0.000 0.464 114 S N 0.621 116.329 115.700 0.015 0.000 2.568 114 S HA 0.216 4.686 4.470 0.000 0.000 0.293 114 S C 0.727 175.337 174.600 0.018 0.000 1.089 114 S CA -0.568 57.640 58.200 0.015 0.000 0.945 114 S CB 2.182 65.391 63.200 0.015 0.000 1.077 114 S HN 0.132 nan 8.310 nan 0.000 0.485 115 M N 3.104 122.713 119.600 0.015 0.000 2.151 115 M HA -0.213 4.267 4.480 0.000 0.000 0.256 115 M C 2.011 178.326 176.300 0.025 0.000 1.072 115 M CA 2.697 58.007 55.300 0.016 0.000 1.090 115 M CB -1.287 31.318 32.600 0.009 0.000 1.294 115 M HN 0.919 nan 8.290 nan 0.000 0.415 116 A N -0.322 122.514 122.820 0.026 0.000 1.927 116 A HA -0.229 4.091 4.320 0.000 0.000 0.220 116 A C 2.356 179.964 177.584 0.040 0.000 1.185 116 A CA 2.290 54.349 52.037 0.037 0.000 0.639 116 A CB -1.250 17.772 19.000 0.037 0.000 0.820 116 A HN 0.665 nan 8.150 nan 0.000 0.451 117 L N -1.198 120.045 121.223 0.033 0.000 2.034 117 L HA -0.101 4.239 4.340 0.000 0.000 0.203 117 L C 2.805 179.696 176.870 0.035 0.000 1.074 117 L CA 1.185 56.044 54.840 0.033 0.000 0.748 117 L CB -0.354 41.721 42.059 0.026 0.000 0.905 117 L HN 0.373 nan 8.230 nan 0.000 0.439 118 R N -0.410 120.108 120.500 0.031 0.000 2.170 118 R HA -0.236 4.104 4.340 0.000 0.000 0.242 118 R C 1.950 178.276 176.300 0.043 0.000 1.145 118 R CA 1.536 57.655 56.100 0.031 0.000 0.984 118 R CB -0.437 29.878 30.300 0.025 0.000 0.869 118 R HN 0.328 nan 8.270 nan 0.000 0.455 119 L N 0.034 121.287 121.223 0.049 0.000 2.145 119 L HA 0.164 4.504 4.340 0.000 0.000 0.201 119 L C 2.296 179.215 176.870 0.081 0.000 1.075 119 L CA 1.478 56.360 54.840 0.070 0.000 0.773 119 L CB -0.556 41.544 42.059 0.068 0.000 0.936 119 L HN 0.045 nan 8.230 nan 0.000 0.451 120 A N 0.411 123.272 122.820 0.068 0.000 1.859 120 A HA -0.331 3.989 4.320 0.000 0.000 0.218 120 A C 2.082 179.701 177.584 0.058 0.000 1.209 120 A CA 2.605 54.680 52.037 0.063 0.000 0.639 120 A CB -1.381 17.648 19.000 0.049 0.000 0.835 120 A HN 0.715 nan 8.150 nan 0.000 0.450 121 N N -0.866 117.863 118.700 0.048 0.000 2.043 121 N HA -0.226 4.514 4.740 0.000 0.000 0.193 121 N C 1.898 177.436 175.510 0.047 0.000 1.037 121 N CA 1.366 54.440 53.050 0.041 0.000 0.851 121 N CB -0.217 38.290 38.487 0.033 0.000 1.027 121 N HN 0.608 nan 8.380 nan 0.000 0.422 122 E N 1.730 121.962 120.200 0.054 0.000 2.097 122 E HA -0.163 4.187 4.350 0.000 0.000 0.196 122 E C 1.863 178.506 176.600 0.072 0.000 1.000 122 E CA 1.182 57.618 56.400 0.060 0.000 0.804 122 E CB -0.443 29.298 29.700 0.069 0.000 0.740 122 E HN 0.339 nan 8.360 nan 0.000 0.454 123 L N 0.110 121.387 121.223 0.090 0.000 2.042 123 L HA -0.213 4.127 4.340 0.000 0.000 0.210 123 L C 2.533 179.438 176.870 0.060 0.000 1.076 123 L CA 1.696 56.595 54.840 0.099 0.000 0.749 123 L CB -0.395 41.743 42.059 0.132 0.000 0.893 123 L HN 0.109 nan 8.230 nan 0.000 0.432 124 S N -0.714 115.016 115.700 0.050 0.000 2.357 124 S HA -0.142 4.328 4.470 0.000 0.000 0.221 124 S C 1.527 176.143 174.600 0.027 0.000 1.031 124 S CA 1.076 59.296 58.200 0.033 0.000 0.982 124 S CB -0.401 62.818 63.200 0.030 0.000 0.853 124 S HN 0.386 nan 8.310 nan 0.000 0.458 125 D N 2.358 122.777 120.400 0.031 0.000 2.190 125 D HA -0.064 4.576 4.640 0.000 0.000 0.200 125 D C 1.953 178.269 176.300 0.027 0.000 0.992 125 D CA 1.329 55.346 54.000 0.027 0.000 0.854 125 D CB -0.422 40.396 40.800 0.030 0.000 0.936 125 D HN 0.455 nan 8.370 nan 0.000 0.462 126 A N 0.514 123.354 122.820 0.034 0.000 2.016 126 A HA 0.161 4.481 4.320 0.000 0.000 0.217 126 A C 2.239 179.833 177.584 0.017 0.000 1.162 126 A CA 1.381 53.439 52.037 0.034 0.000 0.662 126 A CB -0.482 18.548 19.000 0.050 0.000 0.812 126 A HN 0.205 nan 8.150 nan 0.000 0.450 127 A N 0.609 123.434 122.820 0.007 0.000 2.076 127 A HA -0.125 4.195 4.320 0.000 0.000 0.220 127 A C 1.624 179.206 177.584 -0.002 0.000 1.160 127 A CA 1.665 53.698 52.037 -0.007 0.000 0.653 127 A CB -0.242 18.753 19.000 -0.009 0.000 0.801 127 A HN 0.610 nan 8.150 nan 0.000 0.455 128 E N -0.488 119.716 120.200 0.006 0.000 2.685 128 E HA 0.088 4.438 4.350 0.000 0.000 0.208 128 E C -0.544 176.063 176.600 0.011 0.000 0.996 128 E CA -0.199 56.205 56.400 0.007 0.000 1.054 128 E CB -1.636 28.068 29.700 0.007 0.000 1.075 128 E HN 0.603 nan 8.360 nan 0.000 0.460 129 N N 1.250 119.961 118.700 0.017 0.000 2.714 129 N HA -0.178 4.562 4.740 0.000 0.000 0.253 129 N C 0.462 175.984 175.510 0.020 0.000 1.024 129 N CA 0.635 53.699 53.050 0.023 0.000 0.726 129 N CB -0.196 38.305 38.487 0.023 0.000 0.908 129 N HN 0.158 nan 8.380 nan 0.000 0.542 130 K N 0.469 120.881 120.400 0.020 0.000 2.494 130 K HA 0.132 4.452 4.320 0.000 0.000 0.201 130 K C 1.236 177.846 176.600 0.017 0.000 1.338 130 K CA 1.029 57.325 56.287 0.016 0.000 0.935 130 K CB -0.072 32.436 32.500 0.014 0.000 1.514 130 K HN 0.247 nan 8.250 nan 0.000 0.490 131 G N 1.245 110.059 108.800 0.024 0.000 2.760 131 G HA2 -0.083 3.877 3.960 0.000 0.000 0.236 131 G HA3 -0.083 3.877 3.960 0.000 0.000 0.236 131 G C 0.982 175.895 174.900 0.021 0.000 1.243 131 G CA 0.702 45.818 45.100 0.026 0.000 0.850 131 G HN 0.391 nan 8.290 nan 0.000 0.595 132 T N -1.781 112.782 114.554 0.015 0.000 3.025 132 T HA 0.060 4.410 4.350 0.000 0.000 0.270 132 T C 2.306 177.004 174.700 -0.004 0.000 1.126 132 T CA 1.562 63.660 62.100 -0.003 0.000 1.105 132 T CB -0.141 68.720 68.868 -0.011 0.000 0.884 132 T HN 0.764 nan 8.240 nan 0.000 0.522 133 A N 2.552 125.394 122.820 0.037 0.000 1.828 133 A HA 0.055 4.375 4.320 0.000 0.000 0.215 133 A C 2.724 180.360 177.584 0.087 0.000 1.203 133 A CA 2.109 54.197 52.037 0.086 0.000 0.614 133 A CB -1.368 17.714 19.000 0.137 0.000 0.844 133 A HN 0.943 nan 8.150 nan 0.000 0.445 134 V N -1.347 118.619 119.914 0.087 0.000 2.527 134 V HA -0.307 3.813 4.120 0.000 0.000 0.255 134 V C 2.184 178.303 176.094 0.042 0.000 1.081 134 V CA 2.620 64.971 62.300 0.085 0.000 1.092 134 V CB -1.037 30.823 31.823 0.062 0.000 0.673 134 V HN 0.519 nan 8.190 nan 0.000 0.470 135 K N 1.927 122.328 120.400 0.002 0.000 1.965 135 K HA -0.283 4.037 4.320 0.000 0.000 0.218 135 K C 2.275 178.821 176.600 -0.091 0.000 1.048 135 K CA 2.653 58.919 56.287 -0.036 0.000 0.960 135 K CB -0.637 31.834 32.500 -0.048 0.000 0.732 135 K HN 0.532 nan 8.250 nan 0.000 0.444 136 K N 1.433 121.724 120.400 -0.183 0.000 2.173 136 K HA -0.178 4.142 4.320 0.000 0.000 0.207 136 K C 2.141 178.513 176.600 -0.380 0.000 1.046 136 K CA 1.500 57.569 56.287 -0.364 0.000 0.929 136 K CB -0.355 31.767 32.500 -0.630 0.000 0.720 136 K HN 0.135 nan 8.250 nan 0.000 0.453 137 R N 0.668 121.069 120.500 -0.166 0.000 2.073 137 R HA -0.128 4.212 4.340 0.000 0.000 0.234 137 R C 1.831 178.124 176.300 -0.012 0.000 1.134 137 R CA 1.756 57.921 56.100 0.108 0.000 0.952 137 R CB -0.460 30.008 30.300 0.281 0.000 0.850 137 R HN 0.297 nan 8.270 nan 0.000 0.433 138 E N 1.275 121.487 120.200 0.020 0.000 2.051 138 E HA -0.163 4.187 4.350 0.000 0.000 0.192 138 E C 1.619 178.229 176.600 0.018 0.000 0.991 138 E CA 1.346 57.787 56.400 0.067 0.000 0.799 138 E CB -0.434 29.304 29.700 0.064 0.000 0.748 138 E HN 0.371 nan 8.360 nan 0.000 0.449 139 D N 0.041 120.417 120.400 -0.040 0.000 2.254 139 D HA -0.168 4.472 4.640 0.000 0.000 0.201 139 D C 1.927 178.198 176.300 -0.048 0.000 0.998 139 D CA 1.330 55.297 54.000 -0.055 0.000 0.885 139 D CB 0.146 40.884 40.800 -0.103 0.000 0.915 139 D HN 0.126 nan 8.370 nan 0.000 0.460 140 V N 1.093 120.965 119.914 -0.069 0.000 2.283 140 V HA -0.181 3.939 4.120 0.000 0.000 0.243 140 V C 2.204 178.289 176.094 -0.015 0.000 1.039 140 V CA 1.355 63.621 62.300 -0.056 0.000 1.016 140 V CB -0.724 31.070 31.823 -0.048 0.000 0.650 140 V HN 0.205 nan 8.190 nan 0.000 0.449 141 H N 0.664 119.760 119.070 0.044 0.000 2.489 141 H HA -0.058 4.498 4.556 -0.000 0.000 0.295 141 H C 2.461 177.793 175.328 0.008 0.000 1.082 141 H CA 1.353 57.417 56.048 0.028 0.000 1.295 141 H CB -0.109 29.670 29.762 0.028 0.000 1.380 141 H HN 0.400 nan 8.280 nan 0.000 0.548 142 R N -0.898 119.667 120.500 0.107 0.000 2.200 142 R HA -0.023 4.317 4.340 0.000 0.000 0.208 142 R C 2.109 178.417 176.300 0.014 0.000 1.033 142 R CA 0.104 56.233 56.100 0.047 0.000 1.000 142 R CB 0.082 30.396 30.300 0.022 0.000 0.906 142 R HN 0.079 nan 8.270 nan 0.000 0.462 143 M N 1.114 120.719 119.600 0.008 0.000 2.117 143 M HA 0.005 4.485 4.480 0.000 0.000 0.262 143 M C 0.894 177.181 176.300 -0.023 0.000 1.065 143 M CA 0.958 56.246 55.300 -0.021 0.000 1.114 143 M CB -0.770 31.819 32.600 -0.019 0.000 1.361 143 M HN 0.019 nan 8.290 nan 0.000 0.408 144 A N -0.479 122.350 122.820 0.015 0.000 2.386 144 A HA 0.202 4.522 4.320 0.000 0.000 0.246 144 A C 1.122 178.707 177.584 0.003 0.000 1.089 144 A CA 0.759 52.805 52.037 0.016 0.000 0.790 144 A CB -0.052 18.981 19.000 0.054 0.000 1.042 144 A HN 0.634 nan 8.150 nan 0.000 0.497 145 E N -1.309 118.890 120.200 -0.001 0.000 5.003 145 E HA -0.337 4.013 4.350 0.000 0.000 0.166 145 E C 1.282 177.869 176.600 -0.023 0.000 1.244 145 E CA 2.292 58.690 56.400 -0.003 0.000 2.281 145 E CB -1.762 27.939 29.700 0.003 0.000 1.825 145 E HN 1.325 nan 8.360 nan 0.000 0.420 146 A N -0.105 122.692 122.820 -0.040 0.000 2.216 146 A HA -0.027 4.293 4.320 0.000 0.000 0.214 146 A C 1.034 178.538 177.584 -0.133 0.000 1.160 146 A CA 1.333 53.330 52.037 -0.067 0.000 0.725 146 A CB -0.060 18.902 19.000 -0.064 0.000 0.784 146 A HN 0.394 nan 8.150 nan 0.000 0.472 147 N N -1.441 117.173 118.700 -0.144 0.000 2.577 147 N HA 0.063 4.803 4.740 0.000 0.000 0.285 147 N C 0.407 175.868 175.510 -0.080 0.000 1.658 147 N CA 0.010 52.894 53.050 -0.277 0.000 0.865 147 N CB 0.599 38.823 38.487 -0.437 0.000 1.419 147 N HN 0.472 nan 8.380 nan 0.000 0.495 148 K N 0.820 121.223 120.400 0.004 0.000 2.211 148 K HA 0.192 4.512 4.320 0.000 0.000 0.201 148 K C 1.916 178.579 176.600 0.106 0.000 1.052 148 K CA 0.812 57.130 56.287 0.051 0.000 0.973 148 K CB 0.248 32.766 32.500 0.031 0.000 0.766 148 K HN 0.166 nan 8.250 nan 0.000 0.466 149 A N 0.700 123.609 122.820 0.148 0.000 1.933 149 A HA -0.133 4.187 4.320 0.000 0.000 0.218 149 A C 1.750 179.455 177.584 0.201 0.000 1.175 149 A CA 1.177 53.307 52.037 0.155 0.000 0.628 149 A CB -0.714 18.382 19.000 0.160 0.000 0.814 149 A HN 0.308 nan 8.150 nan 0.000 0.444 150 F N 0.550 120.476 119.950 -0.040 0.000 2.126 150 F HA 0.048 4.575 4.527 0.000 0.000 0.299 150 F C 2.070 177.866 175.800 -0.007 0.000 1.096 150 F CA 0.041 58.019 58.000 -0.037 0.000 1.255 150 F CB -1.150 37.828 39.000 -0.037 0.000 0.997 150 F HN 0.248 nan 8.300 nan 0.000 0.479 151 A N 0.000 122.944 122.820 0.207 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.107 52.037 0.116 0.000 0.836 151 A CB 0.000 19.050 19.000 0.084 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486