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 3dke_1_X DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKLKPVYDSL DAVRRAAAIN DATA SEQUENCE LVFQXGETGV AGFTNSLRXL QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TFRTGTWDAY KNL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.391 175.510 -0.198 0.000 1.280 2 N CA 0.000 52.903 53.050 -0.245 0.000 0.885 2 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 3 I N -0.228 120.325 120.570 -0.029 0.000 2.264 3 I HA 0.046 4.215 4.170 -0.002 0.000 0.248 3 I C 1.163 177.153 176.117 -0.211 0.000 1.111 3 I CA 1.394 62.617 61.300 -0.127 0.000 1.382 3 I CB -0.529 37.353 38.000 -0.197 0.000 1.060 3 I HN 0.588 nan 8.210 nan 0.000 0.418 4 F N 0.848 120.741 119.950 -0.095 0.000 2.113 4 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 4 F C 1.818 177.676 175.800 0.097 0.000 1.103 4 F CA 0.990 58.989 58.000 -0.001 0.000 1.248 4 F CB -0.808 38.168 39.000 -0.040 0.000 0.999 4 F HN 0.055 nan 8.300 nan 0.000 0.475 8 R N 1.692 122.169 120.500 -0.039 0.000 2.081 8 R HA -0.021 4.318 4.340 -0.002 0.000 0.235 8 R C 1.833 178.093 176.300 -0.068 0.000 1.131 8 R CA 2.061 58.071 56.100 -0.149 0.000 0.960 8 R CB -0.534 29.733 30.300 -0.054 0.000 0.856 8 R HN 0.407 nan 8.270 nan 0.000 0.436 9 I N 0.571 121.144 120.570 0.005 0.000 2.179 9 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 9 I C 1.495 177.655 176.117 0.071 0.000 1.088 9 I CA 1.734 63.071 61.300 0.061 0.000 1.357 9 I CB -0.336 37.765 38.000 0.168 0.000 1.051 9 I HN 0.202 nan 8.210 nan 0.000 0.409 10 D N 0.240 120.703 120.400 0.104 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 10 D C 2.062 178.406 176.300 0.072 0.000 0.969 10 D CA 0.993 55.062 54.000 0.114 0.000 0.842 10 D CB -0.056 40.844 40.800 0.167 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.002 120.211 120.200 0.021 0.000 2.364 11 E HA 0.214 4.563 4.350 -0.002 0.000 0.196 11 E C 1.328 177.940 176.600 0.020 0.000 0.990 11 E CA 0.411 56.839 56.400 0.046 0.000 0.886 11 E CB 0.713 30.425 29.700 0.019 0.000 0.866 11 E HN 0.181 nan 8.360 nan 0.000 0.493 12 G N 1.588 110.364 108.800 -0.040 0.000 2.796 12 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.226 12 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.226 12 G C -0.920 173.926 174.900 -0.091 0.000 1.381 12 G CA -0.101 44.959 45.100 -0.067 0.000 0.867 12 G HN 0.182 nan 8.290 nan 0.000 0.552 13 L N -0.044 121.122 121.223 -0.096 0.000 2.441 13 L HA 0.864 5.203 4.340 -0.002 0.000 0.270 13 L C -0.122 176.697 176.870 -0.084 0.000 0.973 13 L CA -0.632 54.162 54.840 -0.076 0.000 0.842 13 L CB 1.650 43.666 42.059 -0.071 0.000 1.239 13 L HN 0.817 nan 8.230 nan 0.000 0.406 14 R N 5.258 125.730 120.500 -0.046 0.000 2.621 14 R HA 0.516 4.855 4.340 -0.002 0.000 0.284 14 R C -0.098 176.239 176.300 0.060 0.000 0.998 14 R CA -0.720 55.347 56.100 -0.056 0.000 0.895 14 R CB 1.981 32.120 30.300 -0.268 0.000 1.195 14 R HN 0.695 nan 8.270 nan 0.000 0.450 15 L N 1.432 122.681 121.223 0.043 0.000 2.607 15 L HA 0.249 4.588 4.340 -0.002 0.000 0.228 15 L C 0.039 176.955 176.870 0.076 0.000 1.123 15 L CA 0.603 55.478 54.840 0.057 0.000 0.890 15 L CB 0.012 42.089 42.059 0.029 0.000 1.103 15 L HN 0.352 nan 8.230 nan 0.000 0.468 16 K N 0.431 120.892 120.400 0.103 0.000 2.318 16 K HA 0.502 4.821 4.320 -0.002 0.000 0.249 16 K C -0.410 176.310 176.600 0.200 0.000 0.942 16 K CA -0.885 55.470 56.287 0.113 0.000 0.808 16 K CB 2.749 35.300 32.500 0.085 0.000 1.189 16 K HN -0.116 nan 8.250 nan 0.000 0.428 17 I N 3.357 124.020 120.570 0.155 0.000 2.826 17 I HA -0.114 4.055 4.170 -0.002 0.000 0.295 17 I C -0.200 176.089 176.117 0.286 0.000 1.213 17 I CA 0.521 61.924 61.300 0.173 0.000 1.436 17 I CB -0.346 37.683 38.000 0.048 0.000 1.348 17 I HN 0.571 nan 8.210 nan 0.000 0.570 18 Y N 4.463 124.866 120.300 0.171 0.000 2.677 18 Y HA 0.631 5.180 4.550 -0.002 0.000 0.334 18 Y C -1.217 174.794 175.900 0.186 0.000 1.154 18 Y CA -1.677 56.520 58.100 0.162 0.000 1.070 18 Y CB 0.926 39.444 38.460 0.096 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.475 19 K N 2.390 122.862 120.400 0.120 0.000 2.183 19 K HA 0.212 4.531 4.320 -0.002 0.000 0.274 19 K C -0.785 175.805 176.600 -0.015 0.000 1.009 19 K CA -0.793 55.447 56.287 -0.079 0.000 0.888 19 K CB 0.945 33.385 32.500 -0.100 0.000 1.078 19 K HN 0.818 nan 8.250 nan 0.000 0.459 20 D N 0.737 121.059 120.400 -0.130 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.264 20 D C 0.886 177.196 176.300 0.016 0.000 1.263 20 D CA -0.173 53.838 54.000 0.019 0.000 1.037 20 D CB 0.123 40.928 40.800 0.009 0.000 1.101 20 D HN 0.359 nan 8.370 nan 0.000 0.551 21 T N -1.689 112.892 114.554 0.044 0.000 3.072 21 T HA -0.064 4.286 4.350 -0.002 0.000 0.266 21 T C 0.832 175.487 174.700 -0.074 0.000 1.127 21 T CA 0.683 62.787 62.100 0.007 0.000 1.107 21 T CB -0.192 68.700 68.868 0.040 0.000 0.910 21 T HN 0.291 nan 8.240 nan 0.000 0.513 22 E N 0.031 120.139 120.200 -0.154 0.000 2.474 22 E HA 0.238 4.587 4.350 -0.002 0.000 0.195 22 E C 1.424 177.634 176.600 -0.651 0.000 1.039 22 E CA 0.459 56.640 56.400 -0.366 0.000 0.881 22 E CB 0.325 29.793 29.700 -0.387 0.000 0.970 22 E HN 0.556 nan 8.360 nan 0.000 0.486 23 G N 1.290 109.833 108.800 -0.429 0.000 2.136 23 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 23 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 23 G C -0.347 174.292 174.900 -0.435 0.000 0.989 23 G CA -0.036 44.824 45.100 -0.401 0.000 0.682 23 G HN 0.134 nan 8.290 nan 0.000 0.522 24 Y N -0.211 119.963 120.300 -0.209 0.000 2.342 24 Y HA 0.625 5.174 4.550 -0.002 0.000 0.334 24 Y C 0.715 176.457 175.900 -0.264 0.000 1.067 24 Y CA -2.199 55.753 58.100 -0.248 0.000 1.128 24 Y CB 0.521 38.902 38.460 -0.131 0.000 1.200 24 Y HN 0.169 nan 8.280 nan 0.000 0.464 25 Y N 1.605 121.945 120.300 0.067 0.000 2.721 25 Y HA 0.233 4.782 4.550 -0.002 0.000 0.329 25 Y C 0.741 176.569 175.900 -0.119 0.000 1.211 25 Y CA 0.311 58.380 58.100 -0.052 0.000 1.512 25 Y CB 0.025 38.479 38.460 -0.011 0.000 1.249 25 Y HN 0.501 nan 8.280 nan 0.000 0.549 26 T N 4.522 119.009 114.554 -0.112 0.000 2.843 26 T HA 0.710 5.059 4.350 -0.002 0.000 0.302 26 T C -1.171 173.425 174.700 -0.172 0.000 1.232 26 T CA -0.710 61.250 62.100 -0.233 0.000 1.009 26 T CB 2.039 70.600 68.868 -0.513 0.000 1.254 26 T HN 0.536 nan 8.240 nan 0.000 0.504 27 I N -0.430 120.192 120.570 0.086 0.000 3.181 27 I HA 0.591 4.760 4.170 -0.002 0.000 0.311 27 I C 0.583 176.882 176.117 0.304 0.000 1.287 27 I CA 0.301 61.754 61.300 0.254 0.000 0.958 27 I CB 1.687 39.796 38.000 0.182 0.000 1.294 27 I HN 0.913 nan 8.210 nan 0.000 0.467 28 G N 3.894 112.849 108.800 0.259 0.000 2.536 28 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.280 28 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.280 28 G C -0.206 174.779 174.900 0.142 0.000 1.152 28 G CA 0.283 45.483 45.100 0.167 0.000 0.970 28 G HN 0.716 nan 8.290 nan 0.000 0.549 29 I N 2.581 123.200 120.570 0.080 0.000 2.417 29 I HA 0.485 4.655 4.170 -0.002 0.000 0.283 29 I C 1.345 177.556 176.117 0.156 0.000 1.121 29 I CA 0.649 61.894 61.300 -0.091 0.000 1.211 29 I CB 0.329 37.928 38.000 -0.669 0.000 1.492 29 I HN 1.858 nan 8.210 nan 0.000 0.522 30 G N 2.898 111.865 108.800 0.279 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G C 0.156 175.253 174.900 0.328 0.000 1.025 30 G CA 0.038 45.367 45.100 0.381 0.000 0.769 30 G HN 0.761 nan 8.290 nan 0.000 0.507 31 H N -0.257 118.932 119.070 0.197 0.000 3.067 31 H HA 0.509 5.064 4.556 -0.002 0.000 0.265 31 H C 0.752 176.102 175.328 0.036 0.000 1.234 31 H CA -0.796 55.316 56.048 0.107 0.000 1.452 31 H CB 0.226 30.061 29.762 0.120 0.000 1.527 31 H HN 0.365 nan 8.280 nan 0.000 0.486 32 L N 5.445 126.471 121.223 -0.329 0.000 2.513 32 L HA 0.028 4.367 4.340 -0.002 0.000 0.272 32 L C -0.079 176.623 176.870 -0.279 0.000 1.187 32 L CA 0.548 55.245 54.840 -0.237 0.000 0.895 32 L CB 0.263 42.198 42.059 -0.207 0.000 1.147 32 L HN 0.841 nan 8.230 nan 0.000 0.483 33 L N 3.083 124.265 121.223 -0.068 0.000 2.200 33 L HA 0.247 4.587 4.340 -0.002 0.000 0.200 33 L C 0.836 177.696 176.870 -0.017 0.000 1.072 33 L CA 0.790 55.638 54.840 0.013 0.000 0.787 33 L CB -0.047 42.066 42.059 0.090 0.000 0.957 33 L HN 0.812 nan 8.230 nan 0.000 0.459 34 T N -1.968 112.577 114.554 -0.015 0.000 2.827 34 T HA 0.190 4.540 4.350 -0.002 0.000 0.328 34 T C -0.525 174.097 174.700 -0.130 0.000 1.598 34 T CA -0.646 61.423 62.100 -0.052 0.000 1.043 34 T CB 1.470 70.350 68.868 0.020 0.000 1.447 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 1.013 121.250 120.400 -0.273 0.000 2.404 35 K HA 0.223 4.542 4.320 -0.002 0.000 0.194 35 K C 0.839 177.372 176.600 -0.112 0.000 1.023 35 K CA -0.097 55.886 56.287 -0.505 0.000 1.094 35 K CB 0.360 32.389 32.500 -0.785 0.000 0.841 35 K HN 0.435 nan 8.250 nan 0.000 0.523 36 S N 2.230 117.926 115.700 -0.007 0.000 2.562 36 S HA 0.073 4.543 4.470 -0.002 0.000 0.281 36 S C -1.525 173.173 174.600 0.164 0.000 1.333 36 S CA -1.352 56.891 58.200 0.071 0.000 1.052 36 S CB 0.659 63.900 63.200 0.069 0.000 0.884 36 S HN 0.056 nan 8.310 nan 0.000 0.506 37 P HA 0.050 nan 4.420 nan 0.000 0.245 37 P C 0.069 177.549 177.300 0.301 0.000 1.212 37 P CA 0.124 63.329 63.100 0.175 0.000 0.774 37 P CB -0.074 31.684 31.700 0.097 0.000 0.999 38 S N 0.618 116.457 115.700 0.231 0.000 2.422 38 S HA 0.151 4.620 4.470 -0.002 0.000 0.283 38 S C 1.108 175.749 174.600 0.068 0.000 1.163 38 S CA -0.720 57.566 58.200 0.144 0.000 1.054 38 S CB -0.050 63.191 63.200 0.068 0.000 0.967 38 S HN -0.119 nan 8.310 nan 0.000 0.499 39 L N 6.203 127.381 121.223 -0.075 0.000 2.083 39 L HA -0.032 4.307 4.340 -0.002 0.000 0.209 39 L C 1.891 178.607 176.870 -0.258 0.000 1.083 39 L CA 1.861 56.422 54.840 -0.465 0.000 0.752 39 L CB -0.852 40.984 42.059 -0.371 0.000 0.899 39 L HN 0.651 nan 8.230 nan 0.000 0.433 40 N N 0.165 118.796 118.700 -0.115 0.000 2.120 40 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 40 N C 1.849 177.324 175.510 -0.059 0.000 1.024 40 N CA 1.566 54.572 53.050 -0.073 0.000 0.852 40 N CB -0.448 38.017 38.487 -0.036 0.000 1.003 40 N HN 0.529 nan 8.380 nan 0.000 0.424 41 A N 0.912 123.709 122.820 -0.038 0.000 1.902 41 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 41 A C 2.365 179.934 177.584 -0.024 0.000 1.181 41 A CA 1.928 53.957 52.037 -0.015 0.000 0.623 41 A CB -0.803 18.206 19.000 0.015 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.443 42 A N -0.194 122.590 122.820 -0.060 0.000 1.902 42 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 42 A C 2.108 179.651 177.584 -0.067 0.000 1.181 42 A CA 1.827 53.824 52.037 -0.066 0.000 0.623 42 A CB -0.432 18.449 19.000 -0.200 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.156 120.183 120.400 -0.102 0.000 2.097 43 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 43 K C 2.369 178.951 176.600 -0.030 0.000 1.049 43 K CA 1.453 57.701 56.287 -0.065 0.000 0.933 43 K CB -0.183 32.273 32.500 -0.073 0.000 0.717 43 K HN 0.418 nan 8.250 nan 0.000 0.442 44 S N 1.022 116.706 115.700 -0.026 0.000 2.368 44 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 44 S C 1.694 176.295 174.600 0.001 0.000 1.030 44 S CA 1.085 59.278 58.200 -0.011 0.000 0.999 44 S CB -0.116 63.078 63.200 -0.010 0.000 0.844 44 S HN 0.259 nan 8.310 nan 0.000 0.459 45 E N 0.994 121.198 120.200 0.007 0.000 2.118 45 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 45 E C 2.090 178.715 176.600 0.042 0.000 0.992 45 E CA 0.651 57.068 56.400 0.028 0.000 0.804 45 E CB -0.515 29.208 29.700 0.038 0.000 0.741 45 E HN 0.340 nan 8.360 nan 0.000 0.458 46 L N 1.871 123.113 121.223 0.032 0.000 2.017 46 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 46 L C 1.522 178.397 176.870 0.008 0.000 1.073 46 L CA 1.927 56.784 54.840 0.028 0.000 0.745 46 L CB -0.583 41.489 42.059 0.021 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.259 120.143 120.400 0.003 0.000 2.123 47 D HA -0.249 4.390 4.640 -0.002 0.000 0.196 47 D C 2.143 178.443 176.300 0.001 0.000 0.992 47 D CA 1.517 55.517 54.000 -0.001 0.000 0.833 47 D CB -0.121 40.677 40.800 -0.003 0.000 0.954 47 D HN 0.389 nan 8.370 nan 0.000 0.455 48 K N 0.505 120.908 120.400 0.006 0.000 2.057 48 K HA -0.098 4.222 4.320 -0.002 0.000 0.207 48 K C 1.977 178.581 176.600 0.008 0.000 1.049 48 K CA 1.355 57.647 56.287 0.009 0.000 0.931 48 K CB -0.049 32.460 32.500 0.014 0.000 0.714 48 K HN 0.052 nan 8.250 nan 0.000 0.440 49 A N 0.853 123.677 122.820 0.008 0.000 1.930 49 A HA -0.082 4.238 4.320 -0.002 0.000 0.217 49 A C 1.925 179.489 177.584 -0.033 0.000 1.175 49 A CA 1.147 53.175 52.037 -0.014 0.000 0.627 49 A CB -0.285 18.689 19.000 -0.044 0.000 0.815 49 A HN 0.288 nan 8.150 nan 0.000 0.443 50 I N -1.652 118.903 120.570 -0.026 0.000 2.852 50 I HA 0.117 4.286 4.170 -0.002 0.000 0.264 50 I C 1.822 177.933 176.117 -0.010 0.000 1.179 50 I CA 1.396 62.683 61.300 -0.022 0.000 1.480 50 I CB -1.403 36.586 38.000 -0.018 0.000 1.111 50 I HN 0.519 nan 8.210 nan 0.000 0.441 51 G N 2.663 111.459 108.800 -0.006 0.000 2.132 51 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.234 51 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.234 51 G C 0.351 175.250 174.900 -0.002 0.000 0.989 51 G CA 0.397 45.495 45.100 -0.003 0.000 0.676 51 G HN 0.595 nan 8.290 nan 0.000 0.522 52 R N -1.799 118.700 120.500 -0.003 0.000 2.752 52 R HA 0.594 4.933 4.340 -0.002 0.000 0.271 52 R C -1.000 175.298 176.300 -0.003 0.000 1.026 52 R CA -1.056 55.043 56.100 -0.002 0.000 0.901 52 R CB 0.330 30.629 30.300 -0.002 0.000 1.243 52 R HN 0.025 nan 8.270 nan 0.000 0.463 53 N N 1.098 119.796 118.700 -0.003 0.000 2.399 53 N HA 0.008 4.747 4.740 -0.002 0.000 0.259 53 N C 0.280 175.788 175.510 -0.003 0.000 1.160 53 N CA 0.393 53.441 53.050 -0.003 0.000 0.946 53 N CB 1.327 39.812 38.487 -0.004 0.000 1.156 53 N HN 0.717 nan 8.380 nan 0.000 0.489 54 T N 0.370 114.922 114.554 -0.003 0.000 3.051 54 T HA -0.011 4.338 4.350 -0.002 0.000 0.255 54 T C 0.910 175.609 174.700 -0.002 0.000 1.085 54 T CA 0.015 62.114 62.100 -0.001 0.000 1.109 54 T CB -0.145 68.723 68.868 0.001 0.000 0.921 54 T HN 0.511 nan 8.240 nan 0.000 0.488 55 N N 1.487 120.183 118.700 -0.007 0.000 2.701 55 N HA -0.190 4.549 4.740 -0.002 0.000 0.250 55 N C 0.972 176.475 175.510 -0.011 0.000 1.046 55 N CA 1.411 54.454 53.050 -0.011 0.000 0.733 55 N CB -1.587 36.896 38.487 -0.008 0.000 0.973 55 N HN 1.157 nan 8.380 nan 0.000 0.541 56 G N -3.266 105.528 108.800 -0.009 0.000 2.157 56 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.248 56 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.248 56 G C -0.156 174.756 174.900 0.020 0.000 0.979 56 G CA 0.260 45.358 45.100 -0.003 0.000 0.650 56 G HN 0.828 nan 8.290 nan 0.000 0.529 57 V N 1.832 121.757 119.914 0.019 0.000 2.656 57 V HA 0.810 4.929 4.120 -0.002 0.000 0.307 57 V C 0.456 176.564 176.094 0.023 0.000 1.051 57 V CA -0.418 61.898 62.300 0.026 0.000 0.893 57 V CB 1.902 33.737 31.823 0.020 0.000 0.999 57 V HN 0.760 nan 8.190 nan 0.000 0.426 58 I N 0.756 121.344 120.570 0.029 0.000 3.145 58 I HA 0.881 5.050 4.170 -0.002 0.000 0.313 58 I C 0.205 176.335 176.117 0.022 0.000 1.122 58 I CA -0.658 60.656 61.300 0.023 0.000 0.987 58 I CB 2.563 40.578 38.000 0.024 0.000 1.236 58 I HN 0.652 nan 8.210 nan 0.000 0.453 59 T N -1.135 113.430 114.554 0.017 0.000 2.881 59 T HA 0.294 4.643 4.350 -0.002 0.000 0.278 59 T C 0.764 175.476 174.700 0.020 0.000 0.982 59 T CA -0.504 61.605 62.100 0.016 0.000 0.989 59 T CB 1.804 70.679 68.868 0.011 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.161 120.571 120.400 0.017 0.000 2.063 60 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 60 K C 1.442 178.060 176.600 0.028 0.000 1.048 60 K CA 1.859 58.158 56.287 0.020 0.000 0.928 60 K CB -0.336 32.171 32.500 0.012 0.000 0.713 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.766 121.179 120.400 0.022 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 61 D C 1.712 178.031 176.300 0.033 0.000 0.992 61 D CA 1.279 55.294 54.000 0.025 0.000 0.833 61 D CB -0.086 40.722 40.800 0.014 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.420 120.636 120.200 0.026 0.000 2.077 62 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 62 E C 2.113 178.735 176.600 0.036 0.000 0.989 62 E CA 0.991 57.404 56.400 0.022 0.000 0.800 62 E CB -0.063 29.643 29.700 0.011 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.453 124.302 122.820 0.048 0.000 1.908 63 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 63 A C 1.920 179.586 177.584 0.135 0.000 1.181 63 A CA 1.616 53.697 52.037 0.074 0.000 0.627 63 A CB -0.442 18.594 19.000 0.060 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.445 64 E N -0.623 119.657 120.200 0.133 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 64 E C 2.059 178.785 176.600 0.210 0.000 0.985 64 E CA 1.206 57.734 56.400 0.213 0.000 0.814 64 E CB -0.096 29.688 29.700 0.140 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.124 121.597 120.400 0.122 0.000 2.025 65 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 65 K C 2.114 178.781 176.600 0.112 0.000 1.049 65 K CA 0.886 57.228 56.287 0.090 0.000 0.933 65 K CB -0.023 32.503 32.500 0.044 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.286 121.566 121.223 0.095 0.000 2.079 66 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 66 L C 2.486 179.519 176.870 0.272 0.000 1.081 66 L CA 1.024 55.907 54.840 0.072 0.000 0.752 66 L CB -0.546 41.438 42.059 -0.124 0.000 0.896 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.204 121.258 119.950 0.172 0.000 2.102 67 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 67 F C 2.264 178.253 175.800 0.314 0.000 1.105 67 F CA 1.847 60.011 58.000 0.274 0.000 1.239 67 F CB -0.675 38.474 39.000 0.248 0.000 0.991 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 N N -0.568 118.267 118.700 0.224 0.000 2.104 68 N HA -0.235 4.504 4.740 -0.002 0.000 0.190 68 N C 1.884 177.469 175.510 0.126 0.000 1.024 68 N CA 1.291 54.446 53.050 0.176 0.000 0.853 68 N CB -0.090 38.464 38.487 0.112 0.000 1.008 68 N HN 0.464 nan 8.380 nan 0.000 0.424 69 Q N -0.017 119.857 119.800 0.124 0.000 2.084 69 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 69 Q C 1.193 177.255 176.000 0.103 0.000 0.978 69 Q CA 1.323 57.184 55.803 0.097 0.000 0.844 69 Q CB 0.045 28.835 28.738 0.086 0.000 0.898 69 Q HN 0.451 nan 8.270 nan 0.000 0.426 70 D N -0.129 120.373 120.400 0.170 0.000 2.117 70 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 70 D C 2.001 178.396 176.300 0.159 0.000 0.982 70 D CA 0.819 54.920 54.000 0.168 0.000 0.828 70 D CB -0.119 40.858 40.800 0.296 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 1.194 121.171 119.914 0.105 0.000 2.295 71 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 71 V C 2.177 178.240 176.094 -0.052 0.000 1.049 71 V CA 1.777 64.032 62.300 -0.074 0.000 1.024 71 V CB -0.432 31.017 31.823 -0.623 0.000 0.648 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.394 120.787 120.400 -0.012 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 72 D C 2.141 178.438 176.300 -0.005 0.000 0.994 72 D CA 1.813 55.818 54.000 0.008 0.000 0.830 72 D CB -0.187 40.637 40.800 0.040 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.424 123.247 122.820 0.005 0.000 1.933 73 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 73 A C 2.365 179.930 177.584 -0.031 0.000 1.175 73 A CA 2.242 54.273 52.037 -0.011 0.000 0.628 73 A CB -0.899 18.098 19.000 -0.006 0.000 0.814 73 A HN 0.310 nan 8.150 nan 0.000 0.444 74 A N -0.453 122.355 122.820 -0.020 0.000 1.877 74 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 74 A C 2.241 179.781 177.584 -0.074 0.000 1.186 74 A CA 1.891 53.913 52.037 -0.025 0.000 0.620 74 A CB -0.992 18.046 19.000 0.062 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N 0.227 120.089 119.914 -0.087 0.000 2.295 75 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 75 V C 2.735 178.731 176.094 -0.163 0.000 1.049 75 V CA 2.046 64.249 62.300 -0.162 0.000 1.024 75 V CB -0.821 30.942 31.823 -0.100 0.000 0.648 75 V HN 0.445 nan 8.190 nan 0.000 0.447 76 R N 0.613 121.058 120.500 -0.090 0.000 2.096 76 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 76 R C 2.429 178.683 176.300 -0.077 0.000 1.127 76 R CA 1.481 57.539 56.100 -0.070 0.000 0.968 76 R CB -1.482 28.797 30.300 -0.037 0.000 0.861 76 R HN 0.579 nan 8.270 nan 0.000 0.440 77 G N 1.086 109.839 108.800 -0.077 0.000 2.418 77 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 77 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 77 G C 1.649 176.495 174.900 -0.090 0.000 1.158 77 G CA 0.528 45.586 45.100 -0.070 0.000 0.771 77 G HN 0.238 nan 8.290 nan 0.000 0.545 78 I N 0.438 120.922 120.570 -0.145 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.002 0.000 0.243 78 I C 2.654 178.675 176.117 -0.160 0.000 1.085 78 I CA 0.887 62.073 61.300 -0.190 0.000 1.347 78 I CB -0.192 37.571 38.000 -0.395 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.078 121.042 121.223 -0.171 0.000 2.201 79 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 79 L C 2.413 179.256 176.870 -0.045 0.000 1.105 79 L CA 1.048 55.832 54.840 -0.093 0.000 0.775 79 L CB -0.491 41.523 42.059 -0.076 0.000 0.913 79 L HN 0.178 nan 8.230 nan 0.000 0.440 80 R N -0.342 120.129 120.500 -0.048 0.000 2.297 80 R HA 0.026 4.365 4.340 -0.002 0.000 0.197 80 R C 0.617 176.904 176.300 -0.022 0.000 0.943 80 R CA -0.089 55.994 56.100 -0.028 0.000 1.038 80 R CB -0.085 30.198 30.300 -0.028 0.000 0.957 80 R HN 0.192 nan 8.270 nan 0.000 0.484 81 N N 0.915 119.599 118.700 -0.027 0.000 2.437 81 N HA 0.084 4.823 4.740 -0.002 0.000 0.243 81 N C 0.450 175.958 175.510 -0.003 0.000 1.041 81 N CA 0.014 53.055 53.050 -0.016 0.000 0.940 81 N CB 1.567 40.043 38.487 -0.020 0.000 1.133 81 N HN 0.041 nan 8.380 nan 0.000 0.506 82 A N 4.682 127.503 122.820 0.001 0.000 1.978 82 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 82 A C 1.932 179.524 177.584 0.013 0.000 1.170 82 A CA 1.390 53.431 52.037 0.007 0.000 0.636 82 A CB -0.049 18.953 19.000 0.005 0.000 0.810 82 A HN 0.744 nan 8.150 nan 0.000 0.448 83 K N -1.396 119.011 120.400 0.012 0.000 2.137 83 K HA 0.112 4.431 4.320 -0.002 0.000 0.202 83 K C 1.762 178.378 176.600 0.026 0.000 1.052 83 K CA 0.833 57.130 56.287 0.016 0.000 0.961 83 K CB -0.145 32.363 32.500 0.013 0.000 0.741 83 K HN 0.360 nan 8.250 nan 0.000 0.452 84 L N 1.883 123.121 121.223 0.026 0.000 2.209 84 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 84 L C 2.151 179.064 176.870 0.071 0.000 1.094 84 L CA 1.558 56.423 54.840 0.042 0.000 0.790 84 L CB -0.224 41.848 42.059 0.023 0.000 0.932 84 L HN -0.029 nan 8.230 nan 0.000 0.447 85 K N -0.108 120.323 120.400 0.052 0.000 2.044 85 K HA -0.170 4.149 4.320 -0.002 0.000 0.210 85 K C -0.592 176.083 176.600 0.125 0.000 1.049 85 K CA 2.011 58.349 56.287 0.085 0.000 0.927 85 K CB -1.044 31.485 32.500 0.048 0.000 0.713 85 K HN 0.273 nan 8.250 nan 0.000 0.443 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 1.409 178.757 177.300 0.080 0.000 1.150 86 P CA 0.982 64.124 63.100 0.070 0.000 0.837 86 P CB 0.041 31.766 31.700 0.042 0.000 0.786 87 V N -1.247 118.721 119.914 0.091 0.000 2.307 87 V HA -0.266 3.854 4.120 -0.002 0.000 0.245 87 V C 2.367 178.543 176.094 0.137 0.000 1.045 87 V CA 1.748 64.103 62.300 0.092 0.000 1.024 87 V CB -1.488 30.383 31.823 0.079 0.000 0.651 87 V HN 0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.563 121.891 120.300 0.047 0.000 2.128 88 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 88 Y C 2.362 178.294 175.900 0.053 0.000 1.154 88 Y CA 2.127 60.261 58.100 0.056 0.000 1.149 88 Y CB -0.349 38.135 38.460 0.041 0.000 0.976 88 Y HN 0.311 nan 8.280 nan 0.000 0.505 89 D N -0.788 119.688 120.400 0.128 0.000 2.218 89 D HA -0.157 4.482 4.640 -0.002 0.000 0.204 89 D C 2.368 178.662 176.300 -0.010 0.000 0.976 89 D CA 1.496 55.521 54.000 0.041 0.000 0.853 89 D CB -0.427 40.427 40.800 0.088 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.547 115.162 115.700 0.014 0.000 2.489 90 S HA -0.006 4.463 4.470 -0.002 0.000 0.228 90 S C 1.006 175.630 174.600 0.039 0.000 0.995 90 S CA -0.058 58.158 58.200 0.026 0.000 0.934 90 S CB -0.184 63.038 63.200 0.036 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 3.090 124.308 121.223 -0.009 0.000 2.399 91 L HA 0.361 4.700 4.340 -0.002 0.000 0.266 91 L C 0.599 177.423 176.870 -0.076 0.000 1.114 91 L CA -0.923 53.918 54.840 0.002 0.000 0.804 91 L CB 0.512 42.548 42.059 -0.039 0.000 1.146 91 L HN 0.378 nan 8.230 nan 0.000 0.451 92 D N 1.369 121.733 120.400 -0.060 0.000 2.371 92 D HA 0.051 4.690 4.640 -0.002 0.000 0.242 92 D C 0.784 176.993 176.300 -0.152 0.000 1.218 92 D CA -0.109 53.832 54.000 -0.098 0.000 0.945 92 D CB 1.369 42.106 40.800 -0.105 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.776 123.523 122.820 -0.120 0.000 1.933 93 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 93 A C 2.350 179.852 177.584 -0.136 0.000 1.175 93 A CA 1.358 53.336 52.037 -0.099 0.000 0.628 93 A CB -0.778 18.209 19.000 -0.023 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 V N -0.120 119.651 119.914 -0.238 0.000 2.323 94 V HA -0.220 3.899 4.120 -0.002 0.000 0.244 94 V C 2.572 178.360 176.094 -0.510 0.000 1.041 94 V CA 2.083 64.086 62.300 -0.495 0.000 1.025 94 V CB -0.784 30.599 31.823 -0.733 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.240 120.026 120.500 -0.390 0.000 2.115 95 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 95 R C 2.510 178.691 176.300 -0.198 0.000 1.111 95 R CA 0.995 56.907 56.100 -0.313 0.000 0.976 95 R CB -0.310 29.880 30.300 -0.183 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.484 120.868 120.500 -0.193 0.000 2.091 96 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 96 R C 2.338 178.635 176.300 -0.004 0.000 1.136 96 R CA 1.503 57.506 56.100 -0.162 0.000 0.959 96 R CB -0.375 29.703 30.300 -0.370 0.000 0.856 96 R HN 0.201 nan 8.270 nan 0.000 0.437 97 A N 1.188 123.959 122.820 -0.082 0.000 1.902 97 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 97 A C 2.377 179.874 177.584 -0.146 0.000 1.181 97 A CA 1.697 53.709 52.037 -0.042 0.000 0.623 97 A CB -0.659 18.395 19.000 0.090 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.115 122.481 122.820 -0.374 0.000 1.908 98 A HA 0.119 4.438 4.320 -0.002 0.000 0.218 98 A C 2.505 179.837 177.584 -0.420 0.000 1.181 98 A CA 2.204 53.857 52.037 -0.639 0.000 0.627 98 A CB -1.015 17.112 19.000 -1.455 0.000 0.818 98 A HN 1.080 nan 8.150 nan 0.000 0.445 99 A N -0.063 122.688 122.820 -0.116 0.000 1.902 99 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 99 A C 2.106 179.763 177.584 0.121 0.000 1.181 99 A CA 1.536 53.715 52.037 0.238 0.000 0.623 99 A CB -0.623 18.613 19.000 0.393 0.000 0.818 99 A HN 0.507 nan 8.150 nan 0.000 0.443 100 I N 0.027 120.657 120.570 0.099 0.000 2.226 100 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 100 I C 2.515 178.665 176.117 0.057 0.000 1.100 100 I CA 1.369 62.704 61.300 0.059 0.000 1.374 100 I CB -0.469 37.547 38.000 0.028 0.000 1.057 100 I HN 0.415 nan 8.210 nan 0.000 0.413 101 N N 1.431 120.135 118.700 0.006 0.000 2.043 101 N HA -0.214 4.525 4.740 -0.002 0.000 0.193 101 N C 1.971 177.538 175.510 0.096 0.000 1.037 101 N CA 1.678 54.744 53.050 0.026 0.000 0.851 101 N CB -0.225 38.264 38.487 0.004 0.000 1.027 101 N HN 0.212 nan 8.380 nan 0.000 0.422 102 L N 1.104 122.336 121.223 0.015 0.000 2.017 102 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 102 L C 2.377 179.205 176.870 -0.069 0.000 1.073 102 L CA 1.289 56.050 54.840 -0.132 0.000 0.745 102 L CB -0.796 41.064 42.059 -0.332 0.000 0.894 102 L HN -0.029 nan 8.230 nan 0.000 0.432 103 V N -0.632 119.282 119.914 -0.000 0.000 2.343 103 V HA -0.312 3.808 4.120 -0.002 0.000 0.247 103 V C 2.321 178.467 176.094 0.086 0.000 1.051 103 V CA 2.080 64.394 62.300 0.023 0.000 1.036 103 V CB -0.852 30.980 31.823 0.015 0.000 0.654 103 V HN 0.528 nan 8.190 nan 0.000 0.451 104 F N 0.695 120.638 119.950 -0.012 0.000 2.095 104 F HA -0.123 4.402 4.527 -0.002 0.000 0.298 104 F C 1.739 177.566 175.800 0.046 0.000 1.104 104 F CA 1.613 59.625 58.000 0.021 0.000 1.232 104 F CB -0.237 38.788 39.000 0.043 0.000 0.987 104 F HN 0.164 nan 8.300 nan 0.000 0.475 108 E N 0.194 120.351 120.200 -0.072 0.000 2.409 108 E HA -0.015 4.334 4.350 -0.002 0.000 0.198 108 E C 2.273 178.854 176.600 -0.032 0.000 1.024 108 E CA 1.225 57.590 56.400 -0.058 0.000 0.861 108 E CB -0.053 29.603 29.700 -0.073 0.000 0.788 108 E HN 0.350 nan 8.360 nan 0.000 0.521 109 T N 0.292 114.837 114.554 -0.015 0.000 2.833 109 T HA -0.012 4.337 4.350 -0.002 0.000 0.269 109 T C 1.001 175.709 174.700 0.013 0.000 1.054 109 T CA 0.793 62.897 62.100 0.006 0.000 1.135 109 T CB -0.252 68.636 68.868 0.034 0.000 0.869 109 T HN 0.489 nan 8.240 nan 0.000 0.466 110 G N 0.426 109.236 108.800 0.016 0.000 2.750 110 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.228 110 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.228 110 G C 0.450 175.393 174.900 0.072 0.000 1.367 110 G CA -0.113 45.003 45.100 0.026 0.000 0.871 110 G HN 1.041 nan 8.290 nan 0.000 0.560 111 V N -3.856 116.111 119.914 0.089 0.000 3.159 111 V HA 0.725 4.844 4.120 -0.002 0.000 0.333 111 V C 2.118 178.304 176.094 0.154 0.000 1.424 111 V CA 1.148 63.569 62.300 0.202 0.000 1.125 111 V CB -0.158 31.763 31.823 0.163 0.000 1.075 111 V HN 2.401 nan 8.190 nan 0.000 0.482 112 A N 1.781 124.638 122.820 0.061 0.000 1.940 112 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 112 A C 2.225 179.806 177.584 -0.006 0.000 1.176 112 A CA 2.165 54.218 52.037 0.027 0.000 0.631 112 A CB -1.103 17.899 19.000 0.004 0.000 0.814 112 A HN 0.915 nan 8.150 nan 0.000 0.446 113 G N -2.038 106.718 108.800 -0.072 0.000 2.509 113 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.218 113 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.218 113 G C 0.987 175.730 174.900 -0.262 0.000 1.124 113 G CA 0.622 45.607 45.100 -0.192 0.000 0.776 113 G HN 0.501 nan 8.290 nan 0.000 0.547 114 F N 0.953 120.887 119.950 -0.026 0.000 2.692 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.303 114 F C 2.460 178.236 175.800 -0.041 0.000 1.114 114 F CA 0.105 58.082 58.000 -0.039 0.000 1.361 114 F CB 0.090 39.043 39.000 -0.078 0.000 1.063 114 F HN -0.030 nan 8.300 nan 0.000 0.550 115 T N 0.089 114.697 114.554 0.091 0.000 2.653 115 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 115 T C 1.876 176.598 174.700 0.037 0.000 1.035 115 T CA 1.861 63.992 62.100 0.051 0.000 1.154 115 T CB -0.217 68.662 68.868 0.019 0.000 0.862 115 T HN 0.261 nan 8.240 nan 0.000 0.441 116 N N 0.842 119.561 118.700 0.031 0.000 2.188 116 N HA -0.019 4.720 4.740 -0.002 0.000 0.184 116 N C 2.203 177.726 175.510 0.021 0.000 1.018 116 N CA 1.047 54.108 53.050 0.017 0.000 0.858 116 N CB -0.509 37.984 38.487 0.010 0.000 0.989 116 N HN 0.327 nan 8.380 nan 0.000 0.426 117 S N 1.298 117.035 115.700 0.061 0.000 2.356 117 S HA 0.003 4.472 4.470 -0.002 0.000 0.223 117 S C 2.159 176.733 174.600 -0.044 0.000 1.032 117 S CA 0.695 58.915 58.200 0.034 0.000 1.005 117 S CB -0.327 62.943 63.200 0.117 0.000 0.867 117 S HN 0.231 nan 8.310 nan 0.000 0.449 118 L N 0.898 122.108 121.223 -0.023 0.000 2.093 118 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 118 L C 1.829 178.675 176.870 -0.039 0.000 1.085 118 L CA 0.745 55.554 54.840 -0.052 0.000 0.755 118 L CB -0.349 41.706 42.059 -0.006 0.000 0.904 118 L HN 0.217 nan 8.230 nan 0.000 0.435 122 Q N 1.064 120.817 119.800 -0.078 0.000 2.170 122 Q HA -0.210 4.129 4.340 -0.002 0.000 0.203 122 Q C 1.539 177.454 176.000 -0.142 0.000 0.976 122 Q CA 1.925 57.688 55.803 -0.066 0.000 0.858 122 Q CB 0.145 28.863 28.738 -0.035 0.000 0.907 122 Q HN 0.507 nan 8.270 nan 0.000 0.433 123 Q N -0.135 119.549 119.800 -0.194 0.000 2.472 123 Q HA -0.012 4.327 4.340 -0.002 0.000 0.208 123 Q C -0.304 175.454 176.000 -0.403 0.000 0.958 123 Q CA 0.305 55.970 55.803 -0.230 0.000 0.932 123 Q CB 0.345 28.974 28.738 -0.181 0.000 1.007 123 Q HN 0.214 nan 8.270 nan 0.000 0.508 124 K N 0.347 120.332 120.400 -0.692 0.000 3.069 124 K HA -0.203 4.116 4.320 -0.002 0.000 0.267 124 K C -0.698 175.131 176.600 -1.284 0.000 1.082 124 K CA 0.501 55.907 56.287 -1.468 0.000 0.782 124 K CB -1.216 30.729 32.500 -0.925 0.000 1.230 124 K HN 0.254 nan 8.250 nan 0.000 0.488 125 R N 0.261 120.314 120.500 -0.744 0.000 3.235 125 R HA 0.085 4.424 4.340 -0.002 0.000 0.232 125 R C 0.644 176.813 176.300 -0.218 0.000 1.475 125 R CA -0.257 55.604 56.100 -0.398 0.000 1.405 125 R CB -0.152 30.017 30.300 -0.218 0.000 1.266 125 R HN 0.297 nan 8.270 nan 0.000 0.650 126 W N 0.555 121.852 121.300 -0.005 0.000 2.379 126 W HA -0.131 4.529 4.660 0.000 0.000 0.307 126 W C 1.259 177.785 176.519 0.011 0.000 1.200 126 W CA 0.305 57.654 57.345 0.006 0.000 1.297 126 W CB 0.080 29.550 29.460 0.018 0.000 1.140 126 W HN 0.380 nan 8.180 nan 0.000 0.507 127 D N 0.274 120.808 120.400 0.224 0.000 2.117 127 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 127 D C 1.789 178.139 176.300 0.083 0.000 0.982 127 D CA 1.417 55.497 54.000 0.134 0.000 0.828 127 D CB -0.437 40.419 40.800 0.094 0.000 0.967 127 D HN 0.246 nan 8.370 nan 0.000 0.464 128 E N 0.444 120.673 120.200 0.048 0.000 2.077 128 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 128 E C 2.094 178.710 176.600 0.027 0.000 0.989 128 E CA 1.011 57.421 56.400 0.018 0.000 0.800 128 E CB -0.086 29.605 29.700 -0.015 0.000 0.746 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.539 124.382 122.820 0.039 0.000 1.902 129 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 129 A C 2.403 180.026 177.584 0.066 0.000 1.181 129 A CA 1.716 53.775 52.037 0.037 0.000 0.623 129 A CB -0.672 18.352 19.000 0.041 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.587 122.299 122.820 0.109 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 130 A C 2.235 179.859 177.584 0.067 0.000 1.181 130 A CA 1.799 53.908 52.037 0.121 0.000 0.623 130 A CB -0.965 18.116 19.000 0.136 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 V N 1.155 121.091 119.914 0.038 0.000 2.343 131 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 131 V C 2.511 178.603 176.094 -0.003 0.000 1.051 131 V CA 2.203 64.501 62.300 -0.004 0.000 1.036 131 V CB -0.917 30.906 31.823 -0.001 0.000 0.654 131 V HN 0.754 nan 8.190 nan 0.000 0.451 132 N N 0.075 118.793 118.700 0.030 0.000 2.188 132 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 132 N C 1.896 177.474 175.510 0.114 0.000 1.018 132 N CA 1.277 54.357 53.050 0.049 0.000 0.858 132 N CB -0.047 38.467 38.487 0.044 0.000 0.989 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.807 122.127 121.223 0.160 0.000 2.131 133 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 133 L C 2.431 179.515 176.870 0.357 0.000 1.092 133 L CA 1.177 56.218 54.840 0.335 0.000 0.759 133 L CB -0.321 41.940 42.059 0.335 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.620 122.230 122.820 0.051 0.000 2.167 134 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 134 A C 1.290 178.745 177.584 -0.215 0.000 1.151 134 A CA 0.555 52.381 52.037 -0.351 0.000 0.735 134 A CB -0.224 18.283 19.000 -0.822 0.000 0.802 134 A HN 0.248 nan 8.150 nan 0.000 0.467 135 K N 1.842 122.230 120.400 -0.021 0.000 2.502 135 K HA 0.227 4.546 4.320 -0.002 0.000 0.244 135 K C -0.567 176.087 176.600 0.091 0.000 1.249 135 K CA 0.219 56.516 56.287 0.016 0.000 1.193 135 K CB -0.178 32.326 32.500 0.007 0.000 1.674 135 K HN 0.492 nan 8.250 nan 0.000 0.302 136 S N -1.219 114.580 115.700 0.166 0.000 2.550 136 S HA 0.274 4.743 4.470 -0.002 0.000 0.270 136 S C 0.535 175.279 174.600 0.241 0.000 1.145 136 S CA -1.164 57.162 58.200 0.210 0.000 0.852 136 S CB 2.018 65.469 63.200 0.418 0.000 1.119 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N 0.072 120.679 120.500 0.177 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 137 R C 1.840 178.304 176.300 0.274 0.000 1.136 137 R CA 2.188 58.395 56.100 0.178 0.000 0.959 137 R CB -0.493 29.881 30.300 0.123 0.000 0.856 137 R HN 0.808 nan 8.270 nan 0.000 0.437 138 W N 0.678 122.089 121.300 0.185 0.000 2.302 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.320 138 W C 1.935 178.590 176.519 0.227 0.000 1.241 138 W CA 2.061 59.553 57.345 0.245 0.000 1.264 138 W CB -1.070 28.647 29.460 0.428 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.587 121.869 120.300 -0.031 0.000 2.181 139 Y HA -0.272 4.278 4.550 -0.001 0.000 0.288 139 Y C 2.205 178.005 175.900 -0.167 0.000 1.146 139 Y CA 2.765 60.679 58.100 -0.310 0.000 1.164 139 Y CB -0.981 37.410 38.460 -0.115 0.000 0.982 139 Y HN 0.036 nan 8.280 nan 0.000 0.515 140 N N -0.530 118.224 118.700 0.090 0.000 2.188 140 N HA -0.178 4.561 4.740 -0.002 0.000 0.184 140 N C 1.637 177.098 175.510 -0.082 0.000 1.018 140 N CA 1.493 54.550 53.050 0.013 0.000 0.858 140 N CB -0.081 38.467 38.487 0.102 0.000 0.989 140 N HN 0.386 nan 8.380 nan 0.000 0.426 141 Q N -0.603 119.169 119.800 -0.047 0.000 2.212 141 Q HA 0.062 4.401 4.340 -0.002 0.000 0.199 141 Q C 0.434 176.377 176.000 -0.094 0.000 0.950 141 Q CA 1.000 56.780 55.803 -0.040 0.000 0.863 141 Q CB 0.061 28.817 28.738 0.031 0.000 0.944 141 Q HN 0.430 nan 8.270 nan 0.000 0.465 142 T N -1.603 112.845 114.554 -0.178 0.000 3.401 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.341 142 T C -2.258 172.193 174.700 -0.414 0.000 1.674 142 T CA -1.542 60.429 62.100 -0.216 0.000 1.600 142 T CB 1.363 70.171 68.868 -0.100 0.000 0.974 142 T HN -0.087 nan 8.240 nan 0.000 0.672 143 P HA -0.064 nan 4.420 nan 0.000 0.219 143 P C 1.066 178.074 177.300 -0.487 0.000 1.150 143 P CA 0.878 63.541 63.100 -0.728 0.000 0.814 143 P CB 0.196 31.495 31.700 -0.668 0.000 0.787 144 N N -0.130 118.392 118.700 -0.295 0.000 2.106 144 N HA -0.115 4.625 4.740 -0.002 0.000 0.188 144 N C 2.205 177.609 175.510 -0.176 0.000 1.029 144 N CA 0.542 53.472 53.050 -0.200 0.000 0.848 144 N CB -0.302 38.101 38.487 -0.139 0.000 1.007 144 N HN 0.047 nan 8.380 nan 0.000 0.423 145 R N 1.134 121.541 120.500 -0.154 0.000 2.073 145 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 145 R C 2.159 178.404 176.300 -0.092 0.000 1.134 145 R CA 1.399 57.460 56.100 -0.065 0.000 0.952 145 R CB -0.203 30.113 30.300 0.027 0.000 0.850 145 R HN 0.167 nan 8.270 nan 0.000 0.433 146 A N 1.225 123.824 122.820 -0.368 0.000 1.902 146 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 146 A C 1.995 179.474 177.584 -0.176 0.000 1.181 146 A CA 1.643 53.293 52.037 -0.645 0.000 0.623 146 A CB -0.352 17.852 19.000 -1.327 0.000 0.818 146 A HN 0.359 nan 8.150 nan 0.000 0.443 147 K N -0.594 119.728 120.400 -0.130 0.000 2.063 147 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 147 K C 2.326 178.935 176.600 0.015 0.000 1.048 147 K CA 1.564 57.859 56.287 0.013 0.000 0.928 147 K CB -0.197 32.291 32.500 -0.020 0.000 0.713 147 K HN 0.417 nan 8.250 nan 0.000 0.442 148 R N 0.353 120.825 120.500 -0.047 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 148 R C 2.335 178.708 176.300 0.121 0.000 1.134 148 R CA 1.339 57.385 56.100 -0.089 0.000 0.952 148 R CB -0.471 29.611 30.300 -0.364 0.000 0.850 148 R HN 0.019 nan 8.270 nan 0.000 0.433 149 V N 1.430 121.477 119.914 0.220 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 149 V C 2.277 178.522 176.094 0.251 0.000 1.047 149 V CA 1.658 64.117 62.300 0.264 0.000 1.035 149 V CB -0.377 31.721 31.823 0.459 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.059 120.726 120.570 0.360 0.000 2.226 150 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 150 I C 2.552 178.809 176.117 0.234 0.000 1.100 150 I CA 1.813 63.346 61.300 0.387 0.000 1.374 150 I CB -0.646 37.546 38.000 0.320 0.000 1.057 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 T N 0.131 114.766 114.554 0.135 0.000 2.759 151 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 151 T C 1.881 176.585 174.700 0.008 0.000 1.042 151 T CA 2.049 64.188 62.100 0.065 0.000 1.140 151 T CB -0.335 68.554 68.868 0.035 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.601 116.147 114.554 -0.014 0.000 2.746 152 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 152 T C 1.570 176.118 174.700 -0.254 0.000 1.039 152 T CA 0.961 62.947 62.100 -0.191 0.000 1.142 152 T CB -0.484 68.241 68.868 -0.238 0.000 0.866 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.356 121.238 119.950 -0.114 0.000 2.171 153 F HA 0.062 4.588 4.527 -0.001 0.000 0.300 153 F C 2.565 178.231 175.800 -0.223 0.000 1.090 153 F CA 0.645 58.557 58.000 -0.146 0.000 1.293 153 F CB -0.408 38.602 39.000 0.017 0.000 1.013 153 F HN -0.001 nan 8.300 nan 0.000 0.486 154 R N -0.118 120.432 120.500 0.085 0.000 2.073 154 R HA -0.120 4.219 4.340 -0.002 0.000 0.229 154 R C 2.023 178.216 176.300 -0.179 0.000 1.120 154 R CA 1.971 58.097 56.100 0.044 0.000 0.967 154 R CB -0.298 30.061 30.300 0.098 0.000 0.862 154 R HN 0.401 nan 8.270 nan 0.000 0.436 155 T N -4.569 109.854 114.554 -0.218 0.000 2.990 155 T HA 0.199 4.548 4.350 -0.002 0.000 0.249 155 T C 1.243 175.730 174.700 -0.356 0.000 1.039 155 T CA 0.472 62.428 62.100 -0.239 0.000 1.036 155 T CB 0.653 69.442 68.868 -0.131 0.000 0.994 155 T HN 0.353 nan 8.240 nan 0.000 0.489 156 G N 2.087 110.618 108.800 -0.449 0.000 2.225 156 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.267 156 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.267 156 G C 0.222 174.871 174.900 -0.420 0.000 1.024 156 G CA 0.876 45.691 45.100 -0.476 0.000 0.784 156 G HN 1.266 nan 8.290 nan 0.000 0.507 157 T N -4.658 109.671 114.554 -0.374 0.000 2.926 157 T HA 0.585 4.934 4.350 -0.002 0.000 0.289 157 T C 0.412 174.910 174.700 -0.335 0.000 1.054 157 T CA -0.624 61.295 62.100 -0.302 0.000 1.015 157 T CB 1.376 70.180 68.868 -0.106 0.000 1.167 157 T HN 0.290 nan 8.240 nan 0.000 0.526 158 W N 0.319 121.620 121.300 0.000 0.000 3.400 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.347 158 W C 0.788 177.366 176.519 0.098 0.000 1.218 158 W CA -0.601 56.779 57.345 0.059 0.000 1.837 158 W CB 0.040 29.516 29.460 0.028 0.000 1.067 158 W HN 0.740 nan 8.180 nan 0.000 0.701 159 D N 0.820 121.343 120.400 0.204 0.000 2.190 159 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 159 D C 2.203 178.569 176.300 0.111 0.000 0.992 159 D CA 1.603 55.681 54.000 0.131 0.000 0.854 159 D CB -0.386 40.449 40.800 0.058 0.000 0.936 159 D HN 0.188 nan 8.370 nan 0.000 0.462 160 A N -1.185 121.703 122.820 0.113 0.000 2.206 160 A HA -0.055 4.264 4.320 -0.002 0.000 0.211 160 A C 1.184 178.640 177.584 -0.214 0.000 1.158 160 A CA 0.706 52.706 52.037 -0.062 0.000 0.761 160 A CB -0.271 18.648 19.000 -0.135 0.000 0.801 160 A HN 0.275 nan 8.150 nan 0.000 0.473 161 Y N -0.555 119.819 120.300 0.123 0.000 2.585 161 Y HA 0.069 4.618 4.550 -0.002 0.000 0.272 161 Y C 2.145 178.070 175.900 0.042 0.000 1.119 161 Y CA 0.650 58.804 58.100 0.090 0.000 1.255 161 Y CB 0.201 38.740 38.460 0.133 0.000 1.284 161 Y HN 0.350 nan 8.280 nan 0.000 0.499 162 K N -0.130 120.403 120.400 0.220 0.000 2.211 162 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 162 K C 0.463 177.099 176.600 0.061 0.000 1.050 162 K CA 1.834 58.188 56.287 0.112 0.000 0.945 162 K CB -0.105 32.467 32.500 0.121 0.000 0.732 162 K HN 0.081 nan 8.250 nan 0.000 0.451 163 N N 0.666 119.399 118.700 0.054 0.000 2.234 163 N HA 0.199 4.938 4.740 -0.002 0.000 0.227 163 N C -0.246 175.270 175.510 0.010 0.000 1.151 163 N CA -0.099 52.967 53.050 0.026 0.000 0.865 163 N CB 0.401 38.901 38.487 0.022 0.000 1.066 163 N HN 0.146 nan 8.380 nan 0.000 0.515 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 164 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502