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 3dky_1_D DATA FIRST_RESID 4 DATA SEQUENCE EKARYFTFLL YPESIPSDWE LKLETLGVPM AISPLHDKDX XXXXXXXXXX DATA SEQUENCE AHYHVLYIAK NPVTADSVRK KIKLLLGEKS LAMVQVVLNV ENMYLYLTHE DATA SEQUENCE SKDAIAKKKH VYDKADIKLI NNFDIDRYVT LDVEEKTELF NVVVSLIRAY DATA SEQUENCE TLQNIFDLYD FIDENGETYG LTINLVNEVI AGKTGFMKLL FDGAYQRSKR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.635 176.600 0.059 0.000 1.382 4 E CA 0.000 56.423 56.400 0.039 0.000 0.976 4 E CB 0.000 29.717 29.700 0.028 0.000 0.812 5 K N 0.825 121.253 120.400 0.048 0.000 2.267 5 K HA 0.912 5.230 4.320 -0.003 0.000 0.246 5 K C -1.027 175.584 176.600 0.019 0.000 0.954 5 K CA -0.668 55.659 56.287 0.067 0.000 0.824 5 K CB 2.111 34.645 32.500 0.057 0.000 1.167 5 K HN 0.502 nan 8.250 nan 0.000 0.431 6 A N 1.186 124.015 122.820 0.014 0.000 2.586 6 A HA 0.390 4.708 4.320 -0.003 0.000 0.290 6 A C -0.280 177.200 177.584 -0.173 0.000 1.086 6 A CA -0.705 51.245 52.037 -0.145 0.000 0.665 6 A CB 1.383 20.211 19.000 -0.288 0.000 1.279 6 A HN 0.772 nan 8.150 nan 0.000 0.423 7 R N -1.079 119.216 120.500 -0.343 0.000 2.112 7 R HA 0.113 4.452 4.340 -0.003 0.000 0.216 7 R C -0.640 175.391 176.300 -0.450 0.000 1.080 7 R CA 1.062 56.902 56.100 -0.433 0.000 0.996 7 R CB -0.024 29.782 30.300 -0.823 0.000 0.902 7 R HN 0.666 nan 8.270 nan 0.000 0.449 8 Y N 0.055 120.190 120.300 -0.276 0.000 2.335 8 Y HA 0.344 4.892 4.550 -0.003 0.000 0.339 8 Y C -0.435 175.227 175.900 -0.397 0.000 0.987 8 Y CA -0.922 57.071 58.100 -0.178 0.000 1.140 8 Y CB 0.701 39.067 38.460 -0.157 0.000 1.173 8 Y HN -0.194 nan 8.280 nan 0.000 0.486 9 F N 0.032 120.114 119.950 0.219 0.000 2.631 9 F HA 0.763 5.288 4.527 -0.003 0.000 0.328 9 F C 0.164 175.972 175.800 0.014 0.000 1.067 9 F CA -1.182 56.890 58.000 0.119 0.000 0.969 9 F CB 2.133 41.199 39.000 0.111 0.000 1.332 9 F HN 0.252 nan 8.300 nan 0.000 0.490 10 T N 0.998 115.645 114.554 0.155 0.000 2.883 10 T HA 0.800 5.148 4.350 -0.003 0.000 0.301 10 T C -1.637 173.055 174.700 -0.014 0.000 1.158 10 T CA -0.459 61.586 62.100 -0.093 0.000 1.007 10 T CB 1.060 69.883 68.868 -0.073 0.000 1.186 10 T HN 0.564 nan 8.240 nan 0.000 0.499 11 F N 1.184 121.180 119.950 0.077 0.000 2.831 11 F HA 0.846 5.371 4.527 -0.003 0.000 0.318 11 F C -2.453 173.336 175.800 -0.019 0.000 1.174 11 F CA -1.700 56.310 58.000 0.018 0.000 0.918 11 F CB 0.399 39.378 39.000 -0.036 0.000 1.364 11 F HN 0.441 nan 8.300 nan 0.000 0.475 12 L N 2.254 123.617 121.223 0.233 0.000 2.346 12 L HA 0.659 4.997 4.340 -0.003 0.000 0.276 12 L C -0.801 175.957 176.870 -0.186 0.000 1.006 12 L CA -0.558 54.222 54.840 -0.100 0.000 0.817 12 L CB 1.691 43.520 42.059 -0.383 0.000 1.272 12 L HN 0.592 nan 8.230 nan 0.000 0.421 13 L N 3.226 124.333 121.223 -0.193 0.000 2.296 13 L HA 0.478 4.816 4.340 -0.003 0.000 0.286 13 L C -1.110 175.548 176.870 -0.354 0.000 1.023 13 L CA -0.504 54.224 54.840 -0.186 0.000 0.812 13 L CB 1.163 43.216 42.059 -0.010 0.000 1.223 13 L HN 0.521 nan 8.230 nan 0.000 0.421 14 Y N 4.208 124.472 120.300 -0.059 0.000 2.335 14 Y HA 0.237 4.785 4.550 -0.003 0.000 0.339 14 Y C -1.526 174.284 175.900 -0.150 0.000 0.987 14 Y CA -1.775 56.267 58.100 -0.096 0.000 1.140 14 Y CB 1.201 39.618 38.460 -0.070 0.000 1.173 14 Y HN 0.490 nan 8.280 nan 0.000 0.486 15 P HA -0.204 nan 4.420 nan 0.000 0.219 15 P C 0.577 177.838 177.300 -0.064 0.000 1.146 15 P CA 1.532 64.547 63.100 -0.143 0.000 0.808 15 P CB 0.260 31.863 31.700 -0.163 0.000 0.779 16 E N -0.605 119.586 120.200 -0.015 0.000 2.435 16 E HA -0.019 4.329 4.350 -0.003 0.000 0.195 16 E C 0.914 177.510 176.600 -0.006 0.000 1.029 16 E CA 0.825 57.217 56.400 -0.014 0.000 0.865 16 E CB -0.610 29.074 29.700 -0.026 0.000 0.833 16 E HN 0.203 nan 8.360 nan 0.000 0.510 17 S N 0.615 116.321 115.700 0.011 0.000 2.809 17 S HA 0.372 4.840 4.470 -0.003 0.000 0.248 17 S C 0.097 174.705 174.600 0.013 0.000 1.071 17 S CA -0.909 57.299 58.200 0.014 0.000 1.059 17 S CB -0.909 62.302 63.200 0.020 0.000 0.923 17 S HN 0.389 nan 8.310 nan 0.000 0.516 18 I N -2.477 118.088 120.570 -0.007 0.000 2.619 18 I HA 0.715 4.884 4.170 -0.003 0.000 0.292 18 I C -3.155 172.990 176.117 0.046 0.000 1.100 18 I CA -2.667 58.636 61.300 0.005 0.000 1.043 18 I CB 1.338 39.298 38.000 -0.067 0.000 1.239 18 I HN -0.205 nan 8.210 nan 0.000 0.420 19 P HA 0.080 nan 4.420 nan 0.000 0.271 19 P C 0.698 178.143 177.300 0.243 0.000 1.233 19 P CA -0.174 63.012 63.100 0.144 0.000 0.795 19 P CB 0.524 32.307 31.700 0.138 0.000 0.936 20 S N -0.607 115.217 115.700 0.208 0.000 2.436 20 S HA -0.117 4.351 4.470 -0.003 0.000 0.228 20 S C 1.011 175.782 174.600 0.286 0.000 1.014 20 S CA 0.958 59.315 58.200 0.261 0.000 0.950 20 S CB -0.739 62.552 63.200 0.152 0.000 0.784 20 S HN 0.605 nan 8.310 nan 0.000 0.504 21 D N 1.417 121.925 120.400 0.181 0.000 2.336 21 D HA -0.040 4.598 4.640 -0.003 0.000 0.228 21 D C 1.591 177.897 176.300 0.010 0.000 1.120 21 D CA -0.338 53.694 54.000 0.053 0.000 0.839 21 D CB -0.896 39.920 40.800 0.028 0.000 0.932 21 D HN 0.689 nan 8.370 nan 0.000 0.509 22 W N 1.502 122.812 121.300 0.016 0.000 2.304 22 W HA -0.228 4.430 4.660 -0.003 0.000 0.315 22 W C 1.356 177.873 176.519 -0.003 0.000 1.233 22 W CA 1.284 58.636 57.345 0.013 0.000 1.261 22 W CB -1.160 28.316 29.460 0.026 0.000 1.150 22 W HN 0.186 nan 8.180 nan 0.000 0.494 23 E N 0.707 120.053 120.200 -1.424 0.000 2.110 23 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 23 E C 2.308 178.590 176.600 -0.531 0.000 0.988 23 E CA 1.503 57.128 56.400 -1.292 0.000 0.804 23 E CB -0.211 28.660 29.700 -1.382 0.000 0.745 23 E HN 0.192 nan 8.360 nan 0.000 0.458 24 L N 0.889 121.898 121.223 -0.356 0.000 2.179 24 L HA -0.057 4.282 4.340 -0.003 0.000 0.208 24 L C 1.954 178.759 176.870 -0.109 0.000 1.096 24 L CA 1.459 56.188 54.840 -0.185 0.000 0.779 24 L CB -0.033 41.949 42.059 -0.128 0.000 0.922 24 L HN -0.058 nan 8.230 nan 0.000 0.443 25 K N -0.920 119.433 120.400 -0.079 0.000 2.103 25 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 25 K C 1.997 178.606 176.600 0.016 0.000 1.052 25 K CA 1.067 57.351 56.287 -0.005 0.000 0.945 25 K CB -0.134 32.393 32.500 0.045 0.000 0.722 25 K HN 0.292 nan 8.250 nan 0.000 0.443 26 L N 0.838 122.070 121.223 0.014 0.000 2.131 26 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 26 L C 2.421 179.306 176.870 0.025 0.000 1.092 26 L CA 1.116 55.994 54.840 0.062 0.000 0.759 26 L CB -0.318 41.791 42.059 0.083 0.000 0.903 26 L HN 0.271 nan 8.230 nan 0.000 0.435 27 E N 0.012 120.193 120.200 -0.032 0.000 2.160 27 E HA -0.261 4.087 4.350 -0.003 0.000 0.195 27 E C 2.088 178.682 176.600 -0.010 0.000 0.991 27 E CA 1.896 58.276 56.400 -0.033 0.000 0.810 27 E CB 0.086 29.748 29.700 -0.063 0.000 0.742 27 E HN 0.552 nan 8.360 nan 0.000 0.466 28 T N -1.118 113.435 114.554 -0.002 0.000 2.904 28 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 28 T C 1.926 176.637 174.700 0.020 0.000 1.059 28 T CA 0.826 62.929 62.100 0.007 0.000 1.137 28 T CB -0.421 68.452 68.868 0.008 0.000 0.879 28 T HN 0.187 nan 8.240 nan 0.000 0.467 29 L N 1.052 122.299 121.223 0.039 0.000 2.357 29 L HA 0.023 4.361 4.340 -0.003 0.000 0.220 29 L C 2.511 179.398 176.870 0.028 0.000 1.123 29 L CA 1.243 56.117 54.840 0.057 0.000 0.782 29 L CB -1.001 41.130 42.059 0.120 0.000 0.910 29 L HN 0.715 nan 8.230 nan 0.000 0.442 30 G N -1.107 107.699 108.800 0.010 0.000 2.234 30 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.260 30 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.260 30 G C 0.368 175.256 174.900 -0.021 0.000 0.987 30 G CA 0.201 45.300 45.100 -0.002 0.000 0.625 30 G HN 0.143 nan 8.290 nan 0.000 0.532 31 V N 2.790 122.669 119.914 -0.058 0.000 2.546 31 V HA 0.472 4.590 4.120 -0.003 0.000 0.284 31 V C -1.672 174.366 176.094 -0.094 0.000 1.050 31 V CA -1.298 60.914 62.300 -0.148 0.000 0.981 31 V CB 1.571 33.141 31.823 -0.420 0.000 0.990 31 V HN 0.132 nan 8.190 nan 0.000 0.474 32 P HA 0.383 nan 4.420 nan 0.000 0.276 32 P C -0.676 176.741 177.300 0.195 0.000 1.235 32 P CA -0.005 63.189 63.100 0.156 0.000 0.772 32 P CB 0.527 32.390 31.700 0.273 0.000 0.871 33 M N 2.046 121.724 119.600 0.131 0.000 2.619 33 M HA 0.706 5.184 4.480 -0.003 0.000 0.297 33 M C -0.834 175.286 176.300 -0.300 0.000 1.229 33 M CA -0.755 54.522 55.300 -0.037 0.000 0.860 33 M CB 2.767 35.363 32.600 -0.007 0.000 1.741 33 M HN 0.228 nan 8.290 nan 0.000 0.462 34 A N 2.764 125.234 122.820 -0.583 0.000 2.343 34 A HA 0.890 5.208 4.320 -0.003 0.000 0.316 34 A C -1.153 176.229 177.584 -0.337 0.000 1.104 34 A CA -0.612 51.054 52.037 -0.619 0.000 0.768 34 A CB 0.724 19.101 19.000 -1.037 0.000 1.213 34 A HN 0.811 nan 8.150 nan 0.000 0.456 35 I N 2.290 122.721 120.570 -0.231 0.000 2.465 35 I HA 0.315 4.483 4.170 -0.003 0.000 0.291 35 I C 0.775 176.815 176.117 -0.129 0.000 1.014 35 I CA -0.584 60.628 61.300 -0.148 0.000 1.093 35 I CB 2.240 40.179 38.000 -0.101 0.000 1.267 35 I HN 0.750 nan 8.210 nan 0.000 0.431 36 S N 5.538 121.198 115.700 -0.067 0.000 2.596 36 S HA 0.354 4.822 4.470 -0.003 0.000 0.260 36 S C -2.501 172.129 174.600 0.049 0.000 1.336 36 S CA -0.996 57.183 58.200 -0.036 0.000 0.993 36 S CB -0.124 63.096 63.200 0.032 0.000 0.923 36 S HN 0.327 nan 8.310 nan 0.000 0.567 37 P HA 0.123 nan 4.420 nan 0.000 0.272 37 P C -0.225 177.095 177.300 0.033 0.000 1.240 37 P CA -0.641 62.477 63.100 0.030 0.000 0.791 37 P CB 0.281 31.952 31.700 -0.047 0.000 0.978 38 L N 3.229 124.536 121.223 0.138 0.000 2.638 38 L HA -0.036 4.302 4.340 -0.003 0.000 0.273 38 L C 0.609 177.332 176.870 -0.245 0.000 1.147 38 L CA 0.209 54.961 54.840 -0.147 0.000 0.941 38 L CB -0.534 41.450 42.059 -0.125 0.000 1.251 38 L HN 0.425 nan 8.230 nan 0.000 0.479 39 H N 4.434 123.171 119.070 -0.555 0.000 3.198 39 H HA -0.026 4.528 4.556 -0.003 0.000 0.255 39 H C 0.159 175.452 175.328 -0.058 0.000 1.729 39 H CA -0.029 55.745 56.048 -0.456 0.000 1.495 39 H CB 0.235 29.485 29.762 -0.854 0.000 1.807 39 H HN 0.740 nan 8.280 nan 0.000 0.554 40 D N 0.147 120.664 120.400 0.196 0.000 2.388 40 D HA -0.056 4.583 4.640 -0.003 0.000 0.208 40 D C 0.721 177.116 176.300 0.159 0.000 1.035 40 D CA 0.222 54.313 54.000 0.151 0.000 0.875 40 D CB 0.214 41.056 40.800 0.069 0.000 0.984 40 D HN 0.225 nan 8.370 nan 0.000 0.508 41 K N 0.686 121.197 120.400 0.185 0.000 2.811 41 K HA 0.178 4.496 4.320 -0.003 0.000 0.217 41 K C -0.656 175.956 176.600 0.019 0.000 1.115 41 K CA -0.350 55.902 56.287 -0.059 0.000 1.179 41 K CB 0.350 32.552 32.500 -0.497 0.000 0.994 41 K HN 0.136 nan 8.250 nan 0.000 0.464 55 H N 0.065 119.067 119.070 -0.115 0.000 2.960 55 H HA 0.826 5.380 4.556 -0.003 0.000 0.338 55 H C -2.143 172.910 175.328 -0.459 0.000 1.261 55 H CA -1.070 54.814 56.048 -0.274 0.000 1.136 55 H CB 0.893 30.489 29.762 -0.276 0.000 1.875 55 H HN 0.509 nan 8.280 nan 0.000 0.550 56 Y N 0.026 120.073 120.300 -0.422 0.000 2.446 56 Y HA 0.357 4.905 4.550 -0.003 0.000 0.345 56 Y C 0.214 175.838 175.900 -0.460 0.000 0.984 56 Y CA -0.635 57.214 58.100 -0.418 0.000 1.058 56 Y CB 1.535 39.829 38.460 -0.277 0.000 1.220 56 Y HN 0.545 nan 8.280 nan 0.000 0.455 57 H N 2.038 121.035 119.070 -0.122 0.000 2.467 57 H HA 0.578 5.132 4.556 -0.003 0.000 0.326 57 H C -1.003 174.235 175.328 -0.149 0.000 1.094 57 H CA -0.456 55.499 56.048 -0.156 0.000 1.253 57 H CB 1.624 31.234 29.762 -0.254 0.000 1.439 57 H HN 0.350 nan 8.280 nan 0.000 0.479 58 V N 4.952 124.791 119.914 -0.124 0.000 2.495 58 V HA 0.258 4.376 4.120 -0.003 0.000 0.298 58 V C 0.178 176.045 176.094 -0.377 0.000 1.031 58 V CA -0.851 61.266 62.300 -0.306 0.000 0.871 58 V CB 2.545 34.067 31.823 -0.502 0.000 0.988 58 V HN 0.532 nan 8.190 nan 0.000 0.432 59 L N 5.253 126.331 121.223 -0.243 0.000 2.294 59 L HA 0.555 4.893 4.340 -0.003 0.000 0.283 59 L C -1.612 175.257 176.870 -0.001 0.000 1.015 59 L CA -0.637 54.131 54.840 -0.119 0.000 0.831 59 L CB 0.917 42.903 42.059 -0.122 0.000 1.217 59 L HN 0.834 nan 8.230 nan 0.000 0.420 60 Y N 6.905 127.185 120.300 -0.034 0.000 2.338 60 Y HA 0.489 5.038 4.550 -0.003 0.000 0.328 60 Y C -0.523 175.524 175.900 0.245 0.000 0.965 60 Y CA -1.308 56.838 58.100 0.078 0.000 1.208 60 Y CB 1.221 39.695 38.460 0.024 0.000 1.132 60 Y HN 0.499 nan 8.280 nan 0.000 0.469 61 I N 4.061 124.695 120.570 0.107 0.000 2.330 61 I HA 0.855 5.023 4.170 -0.003 0.000 0.286 61 I C -0.057 176.009 176.117 -0.085 0.000 1.025 61 I CA -0.736 60.637 61.300 0.121 0.000 1.197 61 I CB 0.948 39.037 38.000 0.147 0.000 1.358 61 I HN 0.716 nan 8.210 nan 0.000 0.467 62 A N 5.912 128.778 122.820 0.076 0.000 2.466 62 A HA 0.197 4.515 4.320 -0.003 0.000 0.238 62 A C 1.276 178.848 177.584 -0.020 0.000 1.074 62 A CA -0.181 51.888 52.037 0.055 0.000 0.774 62 A CB 0.449 19.614 19.000 0.275 0.000 1.015 62 A HN 0.949 nan 8.150 nan 0.000 0.498 63 K N 0.345 120.737 120.400 -0.013 0.000 2.032 63 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 63 K C 0.159 176.751 176.600 -0.014 0.000 1.048 63 K CA 1.458 57.737 56.287 -0.013 0.000 0.927 63 K CB -0.088 32.412 32.500 -0.000 0.000 0.712 63 K HN 0.796 nan 8.250 nan 0.000 0.441 64 N N -0.406 118.298 118.700 0.007 0.000 2.381 64 N HA 0.274 5.012 4.740 -0.003 0.000 0.294 64 N C -2.811 172.712 175.510 0.022 0.000 1.216 64 N CA -1.839 51.213 53.050 0.004 0.000 0.803 64 N CB 1.414 39.909 38.487 0.015 0.000 1.372 64 N HN -0.217 nan 8.380 nan 0.000 0.500 65 P HA -0.008 nan 4.420 nan 0.000 0.259 65 P C -0.249 177.100 177.300 0.081 0.000 1.211 65 P CA 0.103 63.220 63.100 0.027 0.000 0.810 65 P CB 0.185 31.887 31.700 0.003 0.000 0.815 66 V N 1.390 121.404 119.914 0.167 0.000 3.158 66 V HA 0.818 4.936 4.120 -0.003 0.000 0.315 66 V C 0.145 176.397 176.094 0.263 0.000 1.148 66 V CA -0.811 61.589 62.300 0.166 0.000 1.042 66 V CB 1.773 33.666 31.823 0.115 0.000 1.101 66 V HN 0.444 nan 8.190 nan 0.000 0.448 67 T N -1.098 113.549 114.554 0.155 0.000 2.874 67 T HA 0.659 5.008 4.350 -0.003 0.000 0.281 67 T C 1.318 176.118 174.700 0.167 0.000 0.994 67 T CA 0.131 62.329 62.100 0.164 0.000 1.015 67 T CB 1.260 70.173 68.868 0.076 0.000 1.028 67 T HN 1.659 nan 8.240 nan 0.000 0.523 68 A N 1.240 124.195 122.820 0.225 0.000 1.892 68 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 68 A C 1.854 179.426 177.584 -0.020 0.000 1.188 68 A CA 2.078 54.225 52.037 0.183 0.000 0.631 68 A CB -1.139 17.960 19.000 0.166 0.000 0.822 68 A HN 0.897 nan 8.150 nan 0.000 0.447 69 D N -0.438 119.953 120.400 -0.015 0.000 2.277 69 D HA -0.048 4.590 4.640 -0.003 0.000 0.208 69 D C 2.294 178.540 176.300 -0.090 0.000 0.962 69 D CA 1.297 55.266 54.000 -0.053 0.000 0.865 69 D CB -0.282 40.504 40.800 -0.024 0.000 0.939 69 D HN 0.592 nan 8.370 nan 0.000 0.510 70 S N -0.285 115.361 115.700 -0.090 0.000 2.423 70 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 70 S C 2.014 176.513 174.600 -0.169 0.000 1.014 70 S CA 0.443 58.586 58.200 -0.096 0.000 0.965 70 S CB -0.448 62.720 63.200 -0.053 0.000 0.785 70 S HN 0.089 nan 8.310 nan 0.000 0.495 71 V N 2.033 121.768 119.914 -0.298 0.000 2.273 71 V HA -0.001 4.117 4.120 -0.003 0.000 0.242 71 V C 2.876 178.748 176.094 -0.371 0.000 1.035 71 V CA 1.797 63.821 62.300 -0.460 0.000 1.013 71 V CB -0.744 30.580 31.823 -0.831 0.000 0.652 71 V HN 0.458 nan 8.190 nan 0.000 0.452 72 R N 0.232 120.556 120.500 -0.294 0.000 2.133 72 R HA -0.229 4.109 4.340 -0.003 0.000 0.247 72 R C 2.235 178.410 176.300 -0.207 0.000 1.151 72 R CA 1.922 57.873 56.100 -0.248 0.000 0.971 72 R CB -0.113 30.097 30.300 -0.150 0.000 0.866 72 R HN 0.487 nan 8.270 nan 0.000 0.447 73 K N -0.472 119.835 120.400 -0.156 0.000 2.262 73 K HA -0.050 4.268 4.320 -0.003 0.000 0.200 73 K C 1.962 178.498 176.600 -0.107 0.000 1.049 73 K CA 0.576 56.796 56.287 -0.112 0.000 0.979 73 K CB 0.080 32.534 32.500 -0.077 0.000 0.773 73 K HN 0.083 nan 8.250 nan 0.000 0.474 74 K N 0.994 121.320 120.400 -0.124 0.000 2.097 74 K HA -0.069 4.249 4.320 -0.003 0.000 0.205 74 K C 1.830 178.371 176.600 -0.098 0.000 1.050 74 K CA 0.888 57.122 56.287 -0.089 0.000 0.938 74 K CB 0.201 32.656 32.500 -0.075 0.000 0.718 74 K HN -0.000 nan 8.250 nan 0.000 0.442 75 I N 1.259 121.718 120.570 -0.185 0.000 2.480 75 I HA -0.153 4.015 4.170 -0.003 0.000 0.251 75 I C 1.892 177.917 176.117 -0.154 0.000 1.124 75 I CA 1.131 62.307 61.300 -0.207 0.000 1.444 75 I CB -0.665 37.061 38.000 -0.456 0.000 1.098 75 I HN 0.142 nan 8.210 nan 0.000 0.428 76 K N 0.623 120.934 120.400 -0.149 0.000 1.991 76 K HA -0.146 4.172 4.320 -0.003 0.000 0.212 76 K C 1.585 178.149 176.600 -0.059 0.000 1.049 76 K CA 1.179 57.407 56.287 -0.098 0.000 0.932 76 K CB -0.329 32.118 32.500 -0.088 0.000 0.717 76 K HN 0.080 nan 8.250 nan 0.000 0.441 77 L N 1.436 122.628 121.223 -0.053 0.000 2.834 77 L HA -0.067 4.271 4.340 -0.003 0.000 0.252 77 L C 1.427 178.287 176.870 -0.017 0.000 1.152 77 L CA 0.910 55.732 54.840 -0.030 0.000 0.898 77 L CB -0.264 41.778 42.059 -0.028 0.000 1.078 77 L HN 0.283 nan 8.230 nan 0.000 0.439 78 L N -2.266 118.947 121.223 -0.018 0.000 3.227 78 L HA 0.231 4.569 4.340 -0.003 0.000 0.287 78 L C 0.995 177.880 176.870 0.024 0.000 1.161 78 L CA 0.613 55.457 54.840 0.006 0.000 1.048 78 L CB 0.526 42.592 42.059 0.011 0.000 1.541 78 L HN 0.232 nan 8.230 nan 0.000 0.590 79 L N -0.419 120.811 121.223 0.011 0.000 3.467 79 L HA 0.458 4.796 4.340 -0.003 0.000 0.315 79 L C 0.301 177.182 176.870 0.017 0.000 1.184 79 L CA 0.466 55.327 54.840 0.035 0.000 1.124 79 L CB 1.381 43.464 42.059 0.040 0.000 1.585 79 L HN 0.264 nan 8.230 nan 0.000 0.617 80 G N 0.672 109.469 108.800 -0.004 0.000 2.697 80 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.684 80 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.684 80 G C -0.131 174.755 174.900 -0.023 0.000 1.274 80 G CA -0.444 44.651 45.100 -0.007 0.000 0.806 80 G HN 0.077 nan 8.290 nan 0.000 0.644 81 E N -0.231 119.955 120.200 -0.023 0.000 2.463 81 E HA -0.053 4.295 4.350 -0.003 0.000 0.201 81 E C 1.835 178.418 176.600 -0.028 0.000 1.045 81 E CA 1.119 57.500 56.400 -0.031 0.000 0.872 81 E CB 0.042 29.727 29.700 -0.025 0.000 0.797 81 E HN 0.398 nan 8.360 nan 0.000 0.538 82 K N -0.450 119.939 120.400 -0.017 0.000 2.414 82 K HA 0.064 4.383 4.320 -0.003 0.000 0.204 82 K C 1.334 177.946 176.600 0.021 0.000 1.026 82 K CA 0.367 56.650 56.287 -0.006 0.000 1.108 82 K CB 0.497 32.991 32.500 -0.010 0.000 0.855 82 K HN 0.052 nan 8.250 nan 0.000 0.517 83 S N -0.082 115.623 115.700 0.008 0.000 2.421 83 S HA 0.051 4.519 4.470 -0.003 0.000 0.224 83 S C 0.701 175.325 174.600 0.041 0.000 1.035 83 S CA 0.019 58.237 58.200 0.029 0.000 0.953 83 S CB -0.117 63.070 63.200 -0.022 0.000 0.810 83 S HN 0.079 nan 8.310 nan 0.000 0.497 84 L N -1.291 119.910 121.223 -0.036 0.000 2.223 84 L HA 0.984 5.322 4.340 -0.003 0.000 0.243 84 L C 0.464 177.323 176.870 -0.018 0.000 1.105 84 L CA -0.746 54.079 54.840 -0.025 0.000 0.943 84 L CB 0.353 42.315 42.059 -0.162 0.000 1.542 84 L HN 0.107 nan 8.230 nan 0.000 0.437 85 A N -0.842 121.977 122.820 -0.002 0.000 2.599 85 A HA 0.342 4.660 4.320 -0.003 0.000 0.162 85 A C 0.372 177.960 177.584 0.006 0.000 1.654 85 A CA 0.112 52.144 52.037 -0.008 0.000 1.214 85 A CB 0.182 19.189 19.000 0.012 0.000 1.505 85 A HN 0.629 nan 8.150 nan 0.000 0.481 86 M N 2.173 121.794 119.600 0.035 0.000 2.131 86 M HA 0.505 4.983 4.480 -0.003 0.000 0.345 86 M C -1.782 174.583 176.300 0.107 0.000 1.060 86 M CA -0.293 55.046 55.300 0.064 0.000 1.011 86 M CB 0.866 33.513 32.600 0.078 0.000 1.328 86 M HN -0.058 nan 8.290 nan 0.000 0.396 87 V N 5.002 124.980 119.914 0.106 0.000 2.311 87 V HA 0.309 4.427 4.120 -0.003 0.000 0.275 87 V C -0.401 175.805 176.094 0.186 0.000 1.022 87 V CA -0.503 61.908 62.300 0.187 0.000 0.830 87 V CB 1.332 33.233 31.823 0.130 0.000 1.012 87 V HN 0.758 nan 8.190 nan 0.000 0.452 88 Q N 2.657 122.561 119.800 0.173 0.000 2.227 88 Q HA 0.567 4.905 4.340 -0.003 0.000 0.245 88 Q C -0.315 175.767 176.000 0.136 0.000 0.926 88 Q CA -0.397 55.477 55.803 0.118 0.000 0.895 88 Q CB 2.268 31.037 28.738 0.051 0.000 1.230 88 Q HN 0.561 nan 8.270 nan 0.000 0.450 89 V N 2.344 122.287 119.914 0.047 0.000 2.432 89 V HA 0.361 4.479 4.120 -0.003 0.000 0.275 89 V C -0.679 175.358 176.094 -0.095 0.000 1.043 89 V CA -0.587 61.652 62.300 -0.101 0.000 0.925 89 V CB 1.164 32.874 31.823 -0.190 0.000 0.985 89 V HN 0.597 nan 8.190 nan 0.000 0.466 90 V N 7.977 127.828 119.914 -0.104 0.000 2.530 90 V HA 0.193 4.311 4.120 -0.003 0.000 0.282 90 V C 0.791 176.852 176.094 -0.056 0.000 1.048 90 V CA -0.008 62.260 62.300 -0.054 0.000 0.997 90 V CB 1.308 33.129 31.823 -0.005 0.000 0.987 90 V HN 0.944 nan 8.190 nan 0.000 0.477 91 L N 3.109 124.292 121.223 -0.065 0.000 2.357 91 L HA 0.339 4.677 4.340 -0.003 0.000 0.211 91 L C 0.904 177.718 176.870 -0.094 0.000 1.075 91 L CA 0.647 55.451 54.840 -0.060 0.000 0.830 91 L CB -0.286 41.746 42.059 -0.043 0.000 0.996 91 L HN 0.621 nan 8.230 nan 0.000 0.467 92 N N -0.412 118.225 118.700 -0.105 0.000 2.573 92 N HA 0.215 4.953 4.740 -0.003 0.000 0.262 92 N C 0.517 175.945 175.510 -0.137 0.000 1.029 92 N CA -0.181 52.799 53.050 -0.117 0.000 0.882 92 N CB 1.527 39.982 38.487 -0.054 0.000 1.204 92 N HN -0.163 nan 8.380 nan 0.000 0.519 93 V N 2.578 122.332 119.914 -0.268 0.000 2.407 93 V HA -0.156 3.962 4.120 -0.003 0.000 0.248 93 V C 2.184 178.270 176.094 -0.013 0.000 1.055 93 V CA 1.654 63.812 62.300 -0.236 0.000 1.049 93 V CB -0.458 31.063 31.823 -0.503 0.000 0.662 93 V HN 0.710 nan 8.190 nan 0.000 0.455 94 E N 0.564 120.754 120.200 -0.017 0.000 2.110 94 E HA -0.284 4.064 4.350 -0.003 0.000 0.193 94 E C 2.088 178.758 176.600 0.117 0.000 0.988 94 E CA 1.662 58.096 56.400 0.055 0.000 0.804 94 E CB -0.103 29.605 29.700 0.013 0.000 0.745 94 E HN 0.722 nan 8.360 nan 0.000 0.458 95 N N -0.214 118.528 118.700 0.070 0.000 2.216 95 N HA -0.176 4.562 4.740 -0.003 0.000 0.183 95 N C 1.834 177.418 175.510 0.123 0.000 1.017 95 N CA 1.110 54.215 53.050 0.090 0.000 0.861 95 N CB -0.056 38.461 38.487 0.050 0.000 0.986 95 N HN 0.062 nan 8.380 nan 0.000 0.428 96 M N -0.745 118.905 119.600 0.084 0.000 2.296 96 M HA -0.030 4.448 4.480 -0.003 0.000 0.265 96 M C 1.543 177.923 176.300 0.135 0.000 1.064 96 M CA 1.268 56.608 55.300 0.067 0.000 1.109 96 M CB -0.489 32.108 32.600 -0.005 0.000 1.396 96 M HN 0.367 nan 8.290 nan 0.000 0.430 97 Y N -0.437 119.905 120.300 0.069 0.000 2.314 97 Y HA -0.037 4.511 4.550 -0.003 0.000 0.293 97 Y C 1.548 177.493 175.900 0.075 0.000 1.129 97 Y CA 1.470 59.620 58.100 0.084 0.000 1.201 97 Y CB 0.018 38.578 38.460 0.167 0.000 0.999 97 Y HN 0.211 nan 8.280 nan 0.000 0.541 98 L N -1.129 120.266 121.223 0.287 0.000 2.217 98 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 98 L C 1.920 178.845 176.870 0.092 0.000 1.107 98 L CA 1.018 55.969 54.840 0.185 0.000 0.783 98 L CB -0.527 41.636 42.059 0.174 0.000 0.919 98 L HN 0.286 nan 8.230 nan 0.000 0.442 99 Y N 0.482 120.769 120.300 -0.022 0.000 2.373 99 Y HA -0.119 4.429 4.550 -0.003 0.000 0.293 99 Y C 2.190 177.971 175.900 -0.198 0.000 1.129 99 Y CA 0.930 58.980 58.100 -0.082 0.000 1.226 99 Y CB -0.045 38.347 38.460 -0.114 0.000 1.000 99 Y HN 0.030 nan 8.280 nan 0.000 0.549 100 L N -0.468 120.730 121.223 -0.041 0.000 2.189 100 L HA -0.226 4.112 4.340 -0.003 0.000 0.214 100 L C 1.545 178.338 176.870 -0.128 0.000 1.097 100 L CA 1.968 56.736 54.840 -0.121 0.000 0.764 100 L CB -0.883 41.029 42.059 -0.245 0.000 0.900 100 L HN 0.338 nan 8.230 nan 0.000 0.436 101 T N -5.887 108.582 114.554 -0.141 0.000 3.182 101 T HA 0.176 4.524 4.350 -0.003 0.000 0.277 101 T C 0.349 175.046 174.700 -0.004 0.000 1.013 101 T CA -0.434 61.629 62.100 -0.062 0.000 0.900 101 T CB -0.208 68.646 68.868 -0.024 0.000 1.098 101 T HN 0.325 nan 8.240 nan 0.000 0.543 102 H N 1.372 120.375 119.070 -0.112 0.000 2.822 102 H HA -0.150 4.404 4.556 -0.003 0.000 0.295 102 H C 0.512 175.773 175.328 -0.112 0.000 1.151 102 H CA 1.078 57.002 56.048 -0.207 0.000 1.151 102 H CB -1.315 28.377 29.762 -0.117 0.000 1.343 102 H HN 0.583 nan 8.280 nan 0.000 0.382 103 E N 0.335 120.550 120.200 0.024 0.000 2.437 103 E HA 0.102 4.450 4.350 -0.003 0.000 0.195 103 E C 0.399 177.033 176.600 0.056 0.000 1.029 103 E CA 0.359 56.781 56.400 0.037 0.000 0.948 103 E CB 0.614 30.337 29.700 0.038 0.000 1.082 103 E HN 0.439 nan 8.360 nan 0.000 0.456 104 S N -0.453 115.287 115.700 0.067 0.000 2.713 104 S HA 0.309 4.777 4.470 -0.003 0.000 0.283 104 S C 0.954 175.605 174.600 0.086 0.000 1.161 104 S CA -0.846 57.413 58.200 0.098 0.000 0.999 104 S CB 2.241 65.536 63.200 0.158 0.000 1.039 104 S HN -0.053 nan 8.310 nan 0.000 0.548 105 K N 0.802 121.251 120.400 0.082 0.000 2.032 105 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 105 K C 1.742 178.388 176.600 0.077 0.000 1.048 105 K CA 2.070 58.396 56.287 0.066 0.000 0.927 105 K CB -0.424 32.109 32.500 0.055 0.000 0.712 105 K HN 0.818 nan 8.250 nan 0.000 0.441 106 D N 0.610 121.075 120.400 0.109 0.000 2.092 106 D HA -0.206 4.432 4.640 -0.003 0.000 0.193 106 D C 1.738 178.117 176.300 0.131 0.000 0.994 106 D CA 1.739 55.818 54.000 0.131 0.000 0.828 106 D CB -0.558 40.347 40.800 0.175 0.000 0.963 106 D HN 0.191 nan 8.370 nan 0.000 0.450 107 A N 0.405 123.311 122.820 0.143 0.000 1.968 107 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 107 A C 2.555 180.152 177.584 0.022 0.000 1.169 107 A CA 0.735 52.816 52.037 0.075 0.000 0.638 107 A CB -0.726 18.282 19.000 0.014 0.000 0.812 107 A HN 0.256 nan 8.150 nan 0.000 0.446 108 I N -0.247 120.343 120.570 0.032 0.000 2.286 108 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 108 I C 2.749 178.872 176.117 0.010 0.000 1.115 108 I CA 1.104 62.412 61.300 0.014 0.000 1.392 108 I CB -0.135 37.877 38.000 0.020 0.000 1.065 108 I HN 0.341 nan 8.210 nan 0.000 0.418 109 A N -0.052 122.782 122.820 0.023 0.000 2.123 109 A HA -0.061 4.257 4.320 -0.003 0.000 0.214 109 A C 2.083 179.678 177.584 0.018 0.000 1.152 109 A CA 0.826 52.876 52.037 0.021 0.000 0.728 109 A CB -0.216 18.801 19.000 0.029 0.000 0.814 109 A HN 0.265 nan 8.150 nan 0.000 0.464 110 K N -0.606 119.806 120.400 0.020 0.000 2.404 110 K HA 0.119 4.437 4.320 -0.003 0.000 0.194 110 K C -0.161 176.429 176.600 -0.017 0.000 1.023 110 K CA -0.029 56.266 56.287 0.013 0.000 1.094 110 K CB 0.049 32.570 32.500 0.035 0.000 0.841 110 K HN 0.352 nan 8.250 nan 0.000 0.523 111 K N 1.202 121.587 120.400 -0.024 0.000 3.069 111 K HA -0.202 4.116 4.320 -0.003 0.000 0.267 111 K C -0.924 175.630 176.600 -0.076 0.000 1.082 111 K CA 0.761 57.025 56.287 -0.038 0.000 0.782 111 K CB -0.926 31.560 32.500 -0.023 0.000 1.230 111 K HN 0.175 nan 8.250 nan 0.000 0.488 112 K N 0.680 120.994 120.400 -0.143 0.000 2.258 112 K HA 0.043 4.361 4.320 -0.003 0.000 0.264 112 K C 0.380 176.843 176.600 -0.229 0.000 1.007 112 K CA -0.522 55.584 56.287 -0.300 0.000 0.941 112 K CB 0.392 32.445 32.500 -0.746 0.000 0.966 112 K HN 0.176 nan 8.250 nan 0.000 0.480 113 H N 2.946 121.839 119.070 -0.294 0.000 3.253 113 H HA -0.001 4.553 4.556 -0.003 0.000 0.250 113 H C -0.612 174.582 175.328 -0.223 0.000 1.051 113 H CA -0.340 55.566 56.048 -0.237 0.000 1.458 113 H CB 0.003 29.607 29.762 -0.263 0.000 1.549 113 H HN 0.145 nan 8.280 nan 0.000 0.506 114 V N 7.472 127.112 119.914 -0.457 0.000 2.599 114 V HA -0.129 3.989 4.120 -0.003 0.000 0.300 114 V C 0.020 175.760 176.094 -0.589 0.000 1.034 114 V CA 0.653 62.755 62.300 -0.330 0.000 1.115 114 V CB -0.509 31.198 31.823 -0.194 0.000 0.934 114 V HN 0.573 nan 8.190 nan 0.000 0.485 115 Y N 1.545 121.677 120.300 -0.281 0.000 2.545 115 Y HA 0.368 4.916 4.550 -0.003 0.000 0.324 115 Y C 0.602 176.420 175.900 -0.137 0.000 1.220 115 Y CA -0.980 56.978 58.100 -0.236 0.000 1.290 115 Y CB 0.651 38.983 38.460 -0.212 0.000 1.355 115 Y HN 0.516 nan 8.280 nan 0.000 0.516 116 D N 1.376 121.837 120.400 0.101 0.000 2.339 116 D HA 0.028 4.666 4.640 -0.003 0.000 0.256 116 D C 0.632 176.960 176.300 0.047 0.000 1.214 116 D CA -0.119 53.911 54.000 0.052 0.000 0.877 116 D CB 0.876 41.708 40.800 0.054 0.000 1.111 116 D HN 0.675 nan 8.370 nan 0.000 0.478 117 K N 2.808 123.225 120.400 0.029 0.000 2.442 117 K HA -0.070 4.248 4.320 -0.003 0.000 0.198 117 K C 1.289 177.904 176.600 0.025 0.000 1.042 117 K CA 0.825 57.124 56.287 0.019 0.000 0.958 117 K CB 0.076 32.602 32.500 0.042 0.000 0.766 117 K HN 0.215 nan 8.250 nan 0.000 0.474 118 A N 1.595 124.433 122.820 0.031 0.000 2.167 118 A HA -0.075 4.243 4.320 -0.003 0.000 0.214 118 A C 1.259 178.861 177.584 0.030 0.000 1.151 118 A CA 1.067 53.123 52.037 0.031 0.000 0.735 118 A CB -0.077 18.942 19.000 0.030 0.000 0.802 118 A HN 0.297 nan 8.150 nan 0.000 0.467 119 D N -0.218 120.202 120.400 0.033 0.000 2.348 119 D HA 0.115 4.753 4.640 -0.003 0.000 0.211 119 D C 0.558 176.866 176.300 0.013 0.000 0.998 119 D CA 0.065 54.090 54.000 0.042 0.000 0.873 119 D CB 0.025 40.871 40.800 0.076 0.000 0.925 119 D HN 0.416 nan 8.370 nan 0.000 0.524 120 I N 1.873 122.430 120.570 -0.022 0.000 2.826 120 I HA -0.122 4.046 4.170 -0.003 0.000 0.295 120 I C 0.591 176.676 176.117 -0.054 0.000 1.213 120 I CA 0.860 62.116 61.300 -0.074 0.000 1.436 120 I CB 0.285 38.210 38.000 -0.125 0.000 1.348 120 I HN -0.367 nan 8.210 nan 0.000 0.570 121 K N 7.562 127.910 120.400 -0.087 0.000 2.323 121 K HA 0.578 4.897 4.320 -0.003 0.000 0.259 121 K C -1.192 175.353 176.600 -0.092 0.000 0.947 121 K CA -0.663 55.572 56.287 -0.085 0.000 0.819 121 K CB 1.908 34.333 32.500 -0.125 0.000 1.109 121 K HN 0.425 nan 8.250 nan 0.000 0.429 122 L N 4.760 125.961 121.223 -0.037 0.000 2.277 122 L HA 0.373 4.711 4.340 -0.003 0.000 0.284 122 L C -0.324 176.552 176.870 0.011 0.000 1.028 122 L CA -0.855 53.994 54.840 0.015 0.000 0.835 122 L CB 0.470 42.605 42.059 0.126 0.000 1.215 122 L HN 0.383 nan 8.230 nan 0.000 0.425 123 I N 3.397 123.962 120.570 -0.009 0.000 2.472 123 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 123 I C 0.842 176.991 176.117 0.053 0.000 1.016 123 I CA -0.182 61.112 61.300 -0.009 0.000 1.348 123 I CB 0.862 38.840 38.000 -0.037 0.000 1.417 123 I HN 0.673 nan 8.210 nan 0.000 0.521 124 N N 4.491 123.210 118.700 0.030 0.000 2.721 124 N HA -0.274 4.464 4.740 -0.003 0.000 0.249 124 N C -0.034 175.518 175.510 0.069 0.000 1.072 124 N CA 1.109 54.183 53.050 0.040 0.000 0.710 124 N CB -1.212 37.294 38.487 0.032 0.000 0.993 124 N HN 0.836 nan 8.380 nan 0.000 0.547 125 N N -2.614 116.134 118.700 0.079 0.000 2.818 125 N HA -0.234 4.504 4.740 -0.003 0.000 0.250 125 N C -0.281 175.285 175.510 0.095 0.000 1.108 125 N CA 0.722 53.812 53.050 0.067 0.000 0.745 125 N CB -1.548 36.950 38.487 0.018 0.000 1.104 125 N HN 0.472 nan 8.380 nan 0.000 0.557 126 F N 1.611 121.577 119.950 0.027 0.000 2.629 126 F HA 0.077 4.602 4.527 -0.003 0.000 0.377 126 F C 0.700 176.494 175.800 -0.010 0.000 1.101 126 F CA 0.621 58.658 58.000 0.062 0.000 1.301 126 F CB 0.445 39.525 39.000 0.133 0.000 1.062 126 F HN 0.107 nan 8.300 nan 0.000 0.583 127 D N 5.990 126.139 120.400 -0.419 0.000 2.479 127 D HA 0.118 4.756 4.640 -0.003 0.000 0.246 127 D C 0.486 176.378 176.300 -0.680 0.000 1.336 127 D CA -0.508 53.290 54.000 -0.336 0.000 0.967 127 D CB 0.913 41.530 40.800 -0.304 0.000 1.275 127 D HN 0.424 nan 8.370 nan 0.000 0.577 128 I N 3.124 123.436 120.570 -0.429 0.000 2.399 128 I HA -0.190 3.978 4.170 -0.003 0.000 0.254 128 I C 1.214 177.070 176.117 -0.435 0.000 1.146 128 I CA 1.556 62.567 61.300 -0.483 0.000 1.412 128 I CB -0.064 37.410 38.000 -0.876 0.000 1.076 128 I HN 0.418 nan 8.210 nan 0.000 0.432 129 D N 0.897 121.068 120.400 -0.382 0.000 2.092 129 D HA -0.245 4.393 4.640 -0.003 0.000 0.193 129 D C 2.128 178.224 176.300 -0.340 0.000 0.994 129 D CA 1.798 55.628 54.000 -0.284 0.000 0.828 129 D CB -0.418 40.258 40.800 -0.208 0.000 0.963 129 D HN 0.538 nan 8.370 nan 0.000 0.450 130 R N -0.256 119.923 120.500 -0.535 0.000 2.377 130 R HA -0.128 4.210 4.340 -0.003 0.000 0.207 130 R C 0.668 176.703 176.300 -0.443 0.000 1.075 130 R CA 1.048 56.841 56.100 -0.511 0.000 1.035 130 R CB -0.383 29.588 30.300 -0.547 0.000 0.857 130 R HN 0.252 nan 8.270 nan 0.000 0.475 131 Y N -0.285 119.901 120.300 -0.189 0.000 2.453 131 Y HA 0.214 4.762 4.550 -0.003 0.000 0.247 131 Y C 0.531 176.347 175.900 -0.140 0.000 1.124 131 Y CA -1.179 56.819 58.100 -0.169 0.000 1.243 131 Y CB 1.002 39.328 38.460 -0.224 0.000 1.213 131 Y HN 0.040 nan 8.280 nan 0.000 0.523 132 V N -0.349 119.556 119.914 -0.015 0.000 2.217 132 V HA 0.460 4.578 4.120 -0.003 0.000 0.264 132 V C 0.406 176.486 176.094 -0.023 0.000 1.107 132 V CA -0.595 61.690 62.300 -0.024 0.000 0.913 132 V CB -0.094 31.703 31.823 -0.044 0.000 1.153 132 V HN 0.201 nan 8.190 nan 0.000 0.469 133 T N 4.548 119.098 114.554 -0.007 0.000 2.770 133 T HA 0.742 5.090 4.350 -0.003 0.000 0.281 133 T C -0.234 174.464 174.700 -0.004 0.000 0.981 133 T CA -0.134 61.963 62.100 -0.006 0.000 0.955 133 T CB 1.284 70.154 68.868 0.004 0.000 1.060 133 T HN 0.981 nan 8.240 nan 0.000 0.531 134 L N -0.548 120.675 121.223 -0.001 0.000 2.303 134 L HA 0.785 5.124 4.340 -0.003 0.000 0.256 134 L C -0.838 176.033 176.870 0.002 0.000 1.034 134 L CA -1.211 53.630 54.840 0.002 0.000 0.832 134 L CB 0.537 42.600 42.059 0.006 0.000 1.403 134 L HN 0.432 nan 8.230 nan 0.000 0.419 135 D N -0.149 120.253 120.400 0.003 0.000 2.344 135 D HA 0.242 4.880 4.640 -0.003 0.000 0.244 135 D C 1.280 177.580 176.300 0.000 0.000 1.134 135 D CA -0.482 53.519 54.000 0.002 0.000 0.930 135 D CB 1.765 42.568 40.800 0.004 0.000 1.175 135 D HN 0.373 nan 8.370 nan 0.000 0.437 136 V N 1.270 121.182 119.914 -0.003 0.000 2.407 136 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 136 V C 2.142 178.231 176.094 -0.008 0.000 1.055 136 V CA 1.657 63.952 62.300 -0.009 0.000 1.049 136 V CB -0.410 31.405 31.823 -0.012 0.000 0.662 136 V HN 0.498 nan 8.190 nan 0.000 0.455 137 E N -0.005 120.194 120.200 -0.001 0.000 2.077 137 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 137 E C 2.002 178.608 176.600 0.010 0.000 0.989 137 E CA 1.164 57.566 56.400 0.003 0.000 0.800 137 E CB -0.433 29.271 29.700 0.006 0.000 0.746 137 E HN 0.687 nan 8.360 nan 0.000 0.452 138 E N 1.311 121.518 120.200 0.011 0.000 2.070 138 E HA -0.217 4.131 4.350 -0.003 0.000 0.197 138 E C 2.152 178.767 176.600 0.025 0.000 1.004 138 E CA 1.338 57.749 56.400 0.019 0.000 0.805 138 E CB -0.159 29.551 29.700 0.017 0.000 0.744 138 E HN 0.187 nan 8.360 nan 0.000 0.451 139 K N 0.379 120.788 120.400 0.015 0.000 2.034 139 K HA -0.208 4.110 4.320 -0.003 0.000 0.214 139 K C 2.204 178.823 176.600 0.032 0.000 1.051 139 K CA 2.326 58.623 56.287 0.017 0.000 0.931 139 K CB -0.187 32.306 32.500 -0.012 0.000 0.715 139 K HN 0.108 nan 8.250 nan 0.000 0.446 140 T N 0.549 115.106 114.554 0.005 0.000 2.635 140 T HA -0.228 4.120 4.350 -0.003 0.000 0.267 140 T C 1.738 176.478 174.700 0.067 0.000 1.040 140 T CA 1.795 63.904 62.100 0.016 0.000 1.156 140 T CB -0.448 68.418 68.868 -0.004 0.000 0.863 140 T HN 0.446 nan 8.240 nan 0.000 0.430 141 E N 0.785 121.013 120.200 0.046 0.000 2.049 141 E HA -0.150 4.198 4.350 -0.003 0.000 0.198 141 E C 2.218 178.848 176.600 0.052 0.000 1.007 141 E CA 1.167 57.594 56.400 0.045 0.000 0.809 141 E CB -0.290 29.432 29.700 0.035 0.000 0.749 141 E HN 0.446 nan 8.360 nan 0.000 0.450 142 L N -0.101 121.158 121.223 0.061 0.000 2.046 142 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 142 L C 2.473 179.366 176.870 0.039 0.000 1.077 142 L CA 1.024 55.896 54.840 0.053 0.000 0.747 142 L CB -0.434 41.662 42.059 0.062 0.000 0.896 142 L HN 0.249 nan 8.230 nan 0.000 0.432 143 F N 1.113 121.009 119.950 -0.090 0.000 2.161 143 F HA -0.259 4.266 4.527 -0.004 0.000 0.300 143 F C 2.187 177.882 175.800 -0.175 0.000 1.089 143 F CA 1.823 59.729 58.000 -0.155 0.000 1.282 143 F CB -0.436 38.442 39.000 -0.203 0.000 1.010 143 F HN 0.133 nan 8.300 nan 0.000 0.485 144 N N -0.578 118.101 118.700 -0.036 0.000 2.381 144 N HA -0.121 4.617 4.740 -0.003 0.000 0.182 144 N C 1.769 177.192 175.510 -0.146 0.000 1.025 144 N CA 0.910 53.898 53.050 -0.104 0.000 0.888 144 N CB 0.111 38.596 38.487 -0.003 0.000 0.965 144 N HN 0.176 nan 8.380 nan 0.000 0.438 145 V N 0.530 120.375 119.914 -0.116 0.000 2.346 145 V HA -0.132 3.986 4.120 -0.003 0.000 0.244 145 V C 2.234 178.196 176.094 -0.220 0.000 1.037 145 V CA 1.048 63.285 62.300 -0.106 0.000 1.029 145 V CB -0.238 31.572 31.823 -0.022 0.000 0.663 145 V HN 0.085 nan 8.190 nan 0.000 0.454 146 V N -0.259 119.483 119.914 -0.285 0.000 2.469 146 V HA -0.228 3.890 4.120 -0.003 0.000 0.251 146 V C 2.348 178.175 176.094 -0.446 0.000 1.064 146 V CA 1.669 63.746 62.300 -0.371 0.000 1.066 146 V CB -0.526 31.042 31.823 -0.425 0.000 0.667 146 V HN 0.379 nan 8.190 nan 0.000 0.461 147 V N 0.982 120.594 119.914 -0.504 0.000 2.221 147 V HA -0.250 3.869 4.120 -0.003 0.000 0.240 147 V C 2.774 178.712 176.094 -0.259 0.000 1.041 147 V CA 2.442 64.493 62.300 -0.415 0.000 0.991 147 V CB -0.827 30.770 31.823 -0.378 0.000 0.634 147 V HN 0.784 nan 8.190 nan 0.000 0.450 148 S N -0.114 115.468 115.700 -0.196 0.000 2.413 148 S HA -0.285 4.183 4.470 -0.003 0.000 0.237 148 S C 1.960 176.457 174.600 -0.172 0.000 1.044 148 S CA 2.195 60.308 58.200 -0.145 0.000 1.024 148 S CB -0.871 62.272 63.200 -0.094 0.000 0.829 148 S HN 0.446 nan 8.310 nan 0.000 0.475 149 L N 0.524 121.601 121.223 -0.244 0.000 2.056 149 L HA 0.041 4.379 4.340 -0.003 0.000 0.207 149 L C 2.587 179.315 176.870 -0.235 0.000 1.078 149 L CA 1.489 56.147 54.840 -0.304 0.000 0.749 149 L CB -0.378 41.367 42.059 -0.524 0.000 0.901 149 L HN 0.339 nan 8.230 nan 0.000 0.433 150 I N -1.215 119.210 120.570 -0.242 0.000 2.439 150 I HA -0.232 3.936 4.170 -0.003 0.000 0.251 150 I C 2.612 178.671 176.117 -0.097 0.000 1.139 150 I CA 0.831 62.034 61.300 -0.161 0.000 1.438 150 I CB -0.253 37.615 38.000 -0.221 0.000 1.085 150 I HN 0.179 nan 8.210 nan 0.000 0.427 151 R N 0.920 121.347 120.500 -0.121 0.000 2.064 151 R HA -0.111 4.227 4.340 -0.003 0.000 0.228 151 R C 2.545 178.780 176.300 -0.109 0.000 1.144 151 R CA 1.556 57.600 56.100 -0.094 0.000 0.932 151 R CB -0.681 29.561 30.300 -0.097 0.000 0.833 151 R HN 0.314 nan 8.270 nan 0.000 0.429 152 A N 0.835 123.553 122.820 -0.169 0.000 1.869 152 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 152 A C 1.683 179.036 177.584 -0.385 0.000 1.203 152 A CA 1.686 53.529 52.037 -0.323 0.000 0.638 152 A CB -0.936 17.780 19.000 -0.473 0.000 0.831 152 A HN 0.480 nan 8.150 nan 0.000 0.450 153 Y N 0.124 120.368 120.300 -0.094 0.000 2.470 153 Y HA 0.211 4.759 4.550 -0.003 0.000 0.284 153 Y C 0.904 176.792 175.900 -0.020 0.000 1.188 153 Y CA 0.485 58.565 58.100 -0.034 0.000 1.269 153 Y CB -0.568 37.879 38.460 -0.023 0.000 1.094 153 Y HN 0.287 nan 8.280 nan 0.000 0.518 154 T N 0.938 115.529 114.554 0.061 0.000 3.720 154 T HA -0.243 4.105 4.350 -0.003 0.000 0.381 154 T C -0.101 174.659 174.700 0.099 0.000 0.763 154 T CA 0.216 62.351 62.100 0.058 0.000 1.957 154 T CB -2.042 66.848 68.868 0.037 0.000 1.767 154 T HN 0.248 nan 8.240 nan 0.000 0.743 155 L N 1.002 122.291 121.223 0.110 0.000 2.361 155 L HA 0.180 4.518 4.340 -0.003 0.000 0.278 155 L C 1.788 178.790 176.870 0.221 0.000 1.113 155 L CA -0.022 54.904 54.840 0.142 0.000 0.849 155 L CB 0.527 42.657 42.059 0.117 0.000 1.155 155 L HN 0.344 nan 8.230 nan 0.000 0.452 156 Q N 2.482 122.363 119.800 0.135 0.000 2.425 156 Q HA 0.038 4.376 4.340 -0.003 0.000 0.204 156 Q C -0.466 175.484 176.000 -0.082 0.000 0.933 156 Q CA 0.224 56.106 55.803 0.131 0.000 0.939 156 Q CB 0.226 29.019 28.738 0.092 0.000 1.044 156 Q HN 0.870 nan 8.270 nan 0.000 0.513 157 N N -2.314 116.062 118.700 -0.540 0.000 3.545 157 N HA -0.024 4.714 4.740 -0.003 0.000 0.227 157 N C -0.297 174.417 175.510 -1.327 0.000 1.380 157 N CA -0.586 51.593 53.050 -1.451 0.000 0.892 157 N CB -0.155 37.963 38.487 -0.616 0.000 1.441 157 N HN -0.052 nan 8.380 nan 0.000 0.497 158 I N -0.090 119.722 120.570 -1.264 0.000 2.530 158 I HA -0.118 4.050 4.170 -0.003 0.000 0.257 158 I C 0.865 176.877 176.117 -0.177 0.000 1.179 158 I CA 1.281 62.298 61.300 -0.470 0.000 1.440 158 I CB -0.139 37.730 38.000 -0.219 0.000 1.087 158 I HN 0.583 nan 8.210 nan 0.000 0.440 159 F N 0.708 120.514 119.950 -0.241 0.000 2.113 159 F HA -0.234 4.291 4.527 -0.003 0.000 0.297 159 F C 2.165 177.968 175.800 0.005 0.000 1.103 159 F CA 0.803 58.796 58.000 -0.011 0.000 1.248 159 F CB -0.242 38.758 39.000 -0.000 0.000 0.999 159 F HN 0.109 nan 8.300 nan 0.000 0.475 160 D N 0.349 120.834 120.400 0.142 0.000 2.178 160 D HA -0.161 4.478 4.640 -0.003 0.000 0.201 160 D C 1.938 178.313 176.300 0.125 0.000 0.980 160 D CA 0.700 54.769 54.000 0.114 0.000 0.842 160 D CB -0.387 40.458 40.800 0.075 0.000 0.948 160 D HN 0.129 nan 8.370 nan 0.000 0.472 161 L N -0.251 121.014 121.223 0.071 0.000 2.005 161 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 161 L C 1.858 178.809 176.870 0.135 0.000 1.072 161 L CA 1.625 56.506 54.840 0.068 0.000 0.744 161 L CB -0.896 41.192 42.059 0.049 0.000 0.895 161 L HN -0.020 nan 8.230 nan 0.000 0.433 162 Y N 0.650 121.021 120.300 0.118 0.000 2.053 162 Y HA -0.290 4.258 4.550 -0.003 0.000 0.277 162 Y C 2.618 178.549 175.900 0.052 0.000 1.159 162 Y CA 1.613 59.750 58.100 0.062 0.000 1.125 162 Y CB -1.233 37.221 38.460 -0.011 0.000 0.969 162 Y HN 0.289 nan 8.280 nan 0.000 0.492 163 D N -0.767 119.761 120.400 0.213 0.000 2.149 163 D HA -0.237 4.401 4.640 -0.003 0.000 0.194 163 D C 2.111 178.472 176.300 0.102 0.000 1.001 163 D CA 1.449 55.513 54.000 0.107 0.000 0.849 163 D CB -0.771 40.083 40.800 0.089 0.000 0.939 163 D HN 0.312 nan 8.370 nan 0.000 0.449 164 F N 1.113 121.064 119.950 0.002 0.000 2.113 164 F HA -0.134 4.391 4.527 -0.003 0.000 0.297 164 F C 2.150 177.927 175.800 -0.038 0.000 1.103 164 F CA 0.914 58.878 58.000 -0.061 0.000 1.248 164 F CB -0.143 38.784 39.000 -0.122 0.000 0.999 164 F HN -0.137 nan 8.300 nan 0.000 0.475 165 I N 0.451 121.237 120.570 0.359 0.000 2.286 165 I HA -0.283 3.885 4.170 -0.003 0.000 0.248 165 I C 2.060 178.232 176.117 0.093 0.000 1.115 165 I CA 1.411 62.863 61.300 0.253 0.000 1.392 165 I CB -1.424 36.721 38.000 0.242 0.000 1.065 165 I HN 0.171 nan 8.210 nan 0.000 0.418 166 D N 0.908 121.342 120.400 0.058 0.000 2.116 166 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 166 D C 2.141 178.414 176.300 -0.045 0.000 0.998 166 D CA 1.436 55.435 54.000 -0.002 0.000 0.836 166 D CB 0.096 40.884 40.800 -0.020 0.000 0.951 166 D HN 0.477 nan 8.370 nan 0.000 0.449 167 E N -0.193 119.942 120.200 -0.109 0.000 2.021 167 E HA -0.033 4.315 4.350 -0.003 0.000 0.191 167 E C 1.302 177.814 176.600 -0.148 0.000 0.971 167 E CA 0.556 56.866 56.400 -0.150 0.000 0.825 167 E CB -0.064 29.494 29.700 -0.237 0.000 0.788 167 E HN 0.222 nan 8.360 nan 0.000 0.460 168 N N 0.487 119.027 118.700 -0.268 0.000 2.383 168 N HA 0.036 4.774 4.740 -0.003 0.000 0.192 168 N C 1.261 176.828 175.510 0.095 0.000 1.141 168 N CA 0.442 53.401 53.050 -0.151 0.000 0.851 168 N CB 0.291 38.558 38.487 -0.367 0.000 0.976 168 N HN 0.148 nan 8.380 nan 0.000 0.465 169 G N 2.163 111.013 108.800 0.082 0.000 2.631 169 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.219 169 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.219 169 G C 1.282 176.280 174.900 0.162 0.000 1.214 169 G CA 1.024 46.225 45.100 0.169 0.000 0.785 169 G HN 0.416 nan 8.290 nan 0.000 0.596 170 E N 0.064 120.308 120.200 0.074 0.000 2.171 170 E HA -0.123 4.225 4.350 -0.003 0.000 0.197 170 E C 2.653 179.262 176.600 0.014 0.000 0.997 170 E CA 1.549 57.974 56.400 0.042 0.000 0.810 170 E CB -0.602 29.104 29.700 0.010 0.000 0.738 170 E HN 0.469 nan 8.360 nan 0.000 0.467 171 T N 0.228 114.765 114.554 -0.028 0.000 2.759 171 T HA -0.201 4.147 4.350 -0.003 0.000 0.269 171 T C 1.209 175.677 174.700 -0.386 0.000 1.042 171 T CA 1.489 63.451 62.100 -0.229 0.000 1.140 171 T CB -0.346 68.315 68.868 -0.345 0.000 0.864 171 T HN 0.302 nan 8.240 nan 0.000 0.455 172 Y N 0.609 120.952 120.300 0.071 0.000 2.458 172 Y HA 0.467 5.016 4.550 -0.003 0.000 0.256 172 Y C 1.815 177.745 175.900 0.050 0.000 1.159 172 Y CA -0.359 57.782 58.100 0.068 0.000 1.261 172 Y CB 0.075 38.590 38.460 0.090 0.000 1.119 172 Y HN 0.317 nan 8.280 nan 0.000 0.524 173 G N 1.004 109.897 108.800 0.155 0.000 2.171 173 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.238 173 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.238 173 G C -0.357 174.607 174.900 0.106 0.000 1.039 173 G CA -0.142 45.016 45.100 0.098 0.000 0.759 173 G HN 0.237 nan 8.290 nan 0.000 0.501 174 L N 0.457 121.763 121.223 0.138 0.000 2.334 174 L HA 0.804 5.142 4.340 -0.003 0.000 0.272 174 L C 1.057 177.984 176.870 0.095 0.000 1.020 174 L CA -0.418 54.491 54.840 0.115 0.000 0.812 174 L CB 1.862 44.002 42.059 0.135 0.000 1.264 174 L HN 0.372 nan 8.230 nan 0.000 0.439 175 T N -2.674 111.925 114.554 0.074 0.000 2.841 175 T HA 0.465 4.813 4.350 -0.003 0.000 0.276 175 T C 1.195 175.939 174.700 0.074 0.000 1.003 175 T CA -0.850 61.284 62.100 0.056 0.000 0.995 175 T CB 1.563 70.444 68.868 0.023 0.000 1.260 175 T HN 0.234 nan 8.240 nan 0.000 0.581 176 I N 1.114 121.706 120.570 0.037 0.000 2.162 176 I HA -0.086 4.082 4.170 -0.003 0.000 0.238 176 I C 2.149 178.289 176.117 0.038 0.000 1.076 176 I CA 1.197 62.514 61.300 0.028 0.000 1.353 176 I CB -1.588 36.327 38.000 -0.141 0.000 1.063 176 I HN 0.593 nan 8.210 nan 0.000 0.408 177 N N 0.933 119.627 118.700 -0.009 0.000 2.586 177 N HA -0.176 4.563 4.740 -0.003 0.000 0.191 177 N C 1.602 177.132 175.510 0.033 0.000 1.085 177 N CA 0.836 53.886 53.050 0.001 0.000 0.921 177 N CB -0.180 38.291 38.487 -0.027 0.000 0.954 177 N HN 0.262 nan 8.380 nan 0.000 0.448 178 L N -0.595 120.660 121.223 0.053 0.000 2.269 178 L HA 0.141 4.479 4.340 -0.003 0.000 0.200 178 L C 2.000 178.921 176.870 0.085 0.000 1.069 178 L CA 0.629 55.503 54.840 0.056 0.000 0.804 178 L CB -0.602 41.487 42.059 0.050 0.000 0.987 178 L HN -0.190 nan 8.230 nan 0.000 0.468 179 V N 0.868 120.853 119.914 0.119 0.000 2.250 179 V HA -0.380 3.738 4.120 -0.003 0.000 0.250 179 V C 2.375 178.559 176.094 0.150 0.000 1.060 179 V CA 2.131 64.514 62.300 0.138 0.000 1.030 179 V CB -0.776 31.164 31.823 0.194 0.000 0.643 179 V HN 0.533 nan 8.190 nan 0.000 0.445 180 N N -0.082 118.728 118.700 0.184 0.000 2.091 180 N HA -0.241 4.497 4.740 -0.003 0.000 0.193 180 N C 1.887 177.458 175.510 0.102 0.000 1.021 180 N CA 1.942 55.090 53.050 0.162 0.000 0.862 180 N CB -0.367 38.201 38.487 0.136 0.000 1.018 180 N HN 0.717 nan 8.380 nan 0.000 0.429 181 E N 0.230 120.475 120.200 0.076 0.000 2.371 181 E HA -0.023 4.325 4.350 -0.003 0.000 0.194 181 E C 1.430 178.060 176.600 0.050 0.000 1.012 181 E CA 0.230 56.660 56.400 0.050 0.000 0.860 181 E CB 0.323 30.043 29.700 0.032 0.000 0.811 181 E HN 0.057 nan 8.360 nan 0.000 0.502 182 V N 1.925 121.884 119.914 0.074 0.000 2.374 182 V HA -0.151 3.967 4.120 -0.003 0.000 0.241 182 V C 2.408 178.567 176.094 0.108 0.000 1.034 182 V CA 1.449 63.801 62.300 0.087 0.000 1.037 182 V CB -0.272 31.621 31.823 0.116 0.000 0.682 182 V HN 0.477 nan 8.190 nan 0.000 0.463 183 I N 0.019 120.674 120.570 0.142 0.000 3.111 183 I HA 0.205 4.373 4.170 -0.003 0.000 0.272 183 I C 1.244 177.411 176.117 0.083 0.000 1.268 183 I CA 0.334 61.735 61.300 0.168 0.000 1.467 183 I CB -0.554 37.548 38.000 0.170 0.000 1.087 183 I HN 0.141 nan 8.210 nan 0.000 0.467 184 A N 1.804 124.661 122.820 0.061 0.000 2.565 184 A HA 0.357 4.675 4.320 -0.003 0.000 0.237 184 A C 1.581 179.166 177.584 0.002 0.000 1.053 184 A CA 0.902 52.963 52.037 0.040 0.000 0.755 184 A CB -0.649 18.371 19.000 0.034 0.000 0.980 184 A HN 0.995 nan 8.150 nan 0.000 0.506 185 G N 1.872 110.677 108.800 0.008 0.000 2.990 185 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.225 185 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.225 185 G C 0.943 175.825 174.900 -0.030 0.000 1.304 185 G CA 0.582 45.673 45.100 -0.015 0.000 0.816 185 G HN 0.771 nan 8.290 nan 0.000 0.528 186 K N 2.183 122.531 120.400 -0.086 0.000 2.773 186 K HA 0.061 4.379 4.320 -0.003 0.000 0.222 186 K C 2.343 178.984 176.600 0.069 0.000 0.985 186 K CA 1.218 57.440 56.287 -0.108 0.000 1.126 186 K CB -0.250 31.941 32.500 -0.515 0.000 0.919 186 K HN 0.762 nan 8.250 nan 0.000 0.487 187 T N -1.701 112.899 114.554 0.076 0.000 2.746 187 T HA -0.135 4.213 4.350 -0.003 0.000 0.267 187 T C 1.976 176.756 174.700 0.133 0.000 1.039 187 T CA 1.642 63.810 62.100 0.113 0.000 1.142 187 T CB -0.220 68.702 68.868 0.089 0.000 0.866 187 T HN 0.325 nan 8.240 nan 0.000 0.444 188 G N 0.833 109.697 108.800 0.107 0.000 2.672 188 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.218 188 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.218 188 G C 1.259 176.244 174.900 0.142 0.000 1.238 188 G CA 1.065 46.221 45.100 0.093 0.000 0.791 188 G HN 0.468 nan 8.290 nan 0.000 0.606 189 F N 1.094 121.062 119.950 0.029 0.000 2.106 189 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 189 F C 2.833 178.661 175.800 0.047 0.000 1.082 189 F CA 1.798 59.839 58.000 0.068 0.000 1.244 189 F CB -0.182 38.903 39.000 0.141 0.000 0.997 189 F HN 0.046 nan 8.300 nan 0.000 0.486 190 M N -0.283 119.517 119.600 0.333 0.000 2.065 190 M HA -0.255 4.223 4.480 -0.003 0.000 0.259 190 M C 2.306 178.609 176.300 0.005 0.000 1.071 190 M CA 2.080 57.417 55.300 0.061 0.000 1.109 190 M CB -1.284 31.350 32.600 0.058 0.000 1.313 190 M HN 0.051 nan 8.290 nan 0.000 0.408 191 K N 0.703 121.172 120.400 0.116 0.000 2.173 191 K HA -0.182 4.136 4.320 -0.003 0.000 0.207 191 K C 1.716 178.360 176.600 0.073 0.000 1.046 191 K CA 1.338 57.705 56.287 0.133 0.000 0.929 191 K CB -0.299 32.256 32.500 0.092 0.000 0.720 191 K HN 0.156 nan 8.250 nan 0.000 0.453 192 L N 0.329 121.566 121.223 0.024 0.000 2.056 192 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 192 L C 2.145 179.009 176.870 -0.010 0.000 1.078 192 L CA 1.301 56.129 54.840 -0.020 0.000 0.749 192 L CB -0.392 41.599 42.059 -0.114 0.000 0.901 192 L HN 0.178 nan 8.230 nan 0.000 0.433 193 L N -2.060 119.136 121.223 -0.044 0.000 2.027 193 L HA -0.176 4.162 4.340 -0.003 0.000 0.206 193 L C 2.285 179.109 176.870 -0.077 0.000 1.074 193 L CA 1.019 55.785 54.840 -0.123 0.000 0.745 193 L CB -0.555 41.325 42.059 -0.298 0.000 0.898 193 L HN 0.172 nan 8.230 nan 0.000 0.433 194 F N 0.113 120.081 119.950 0.030 0.000 2.604 194 F HA -0.123 4.402 4.527 -0.004 0.000 0.298 194 F C 1.998 177.826 175.800 0.047 0.000 1.131 194 F CA 0.647 58.663 58.000 0.026 0.000 1.457 194 F CB -0.566 38.437 39.000 0.005 0.000 1.095 194 F HN 0.115 nan 8.300 nan 0.000 0.574 195 D N -0.946 119.564 120.400 0.185 0.000 2.301 195 D HA 0.054 4.692 4.640 -0.003 0.000 0.206 195 D C 2.489 178.877 176.300 0.146 0.000 0.979 195 D CA 0.954 55.034 54.000 0.134 0.000 0.874 195 D CB -0.475 40.356 40.800 0.052 0.000 0.968 195 D HN 0.239 nan 8.370 nan 0.000 0.510 196 G N 1.132 109.991 108.800 0.099 0.000 2.484 196 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.215 196 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.215 196 G C 1.711 176.672 174.900 0.102 0.000 1.219 196 G CA 1.488 46.632 45.100 0.072 0.000 0.791 196 G HN 0.346 nan 8.290 nan 0.000 0.550 197 A N 0.119 123.011 122.820 0.120 0.000 1.873 197 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 197 A C 2.204 179.876 177.584 0.146 0.000 1.193 197 A CA 2.047 54.159 52.037 0.125 0.000 0.629 197 A CB -0.978 18.125 19.000 0.172 0.000 0.826 197 A HN 0.579 nan 8.150 nan 0.000 0.447 198 Y N 1.188 121.529 120.300 0.068 0.000 2.014 198 Y HA -0.355 4.192 4.550 -0.004 0.000 0.270 198 Y C 2.795 178.709 175.900 0.024 0.000 1.145 198 Y CA 2.755 60.878 58.100 0.039 0.000 1.106 198 Y CB -0.524 37.955 38.460 0.031 0.000 0.968 198 Y HN 0.584 nan 8.280 nan 0.000 0.484 199 Q N -0.102 119.898 119.800 0.332 0.000 2.508 199 Q HA -0.201 4.137 4.340 -0.003 0.000 0.214 199 Q C 1.926 177.944 176.000 0.031 0.000 0.979 199 Q CA 1.316 57.220 55.803 0.168 0.000 0.911 199 Q CB -0.291 28.569 28.738 0.203 0.000 0.969 199 Q HN 0.333 nan 8.270 nan 0.000 0.504 200 R N 1.862 122.376 120.500 0.023 0.000 2.075 200 R HA -0.053 4.285 4.340 -0.003 0.000 0.226 200 R C 2.249 178.526 176.300 -0.039 0.000 1.114 200 R CA 1.982 58.080 56.100 -0.002 0.000 0.972 200 R CB -0.713 29.592 30.300 0.009 0.000 0.869 200 R HN 0.379 nan 8.270 nan 0.000 0.437 201 S N -0.433 115.224 115.700 -0.072 0.000 2.453 201 S HA -0.056 4.412 4.470 -0.003 0.000 0.231 201 S C 1.835 176.350 174.600 -0.142 0.000 1.005 201 S CA 0.868 59.009 58.200 -0.098 0.000 0.949 201 S CB -0.163 62.976 63.200 -0.102 0.000 0.774 201 S HN 0.363 nan 8.310 nan 0.000 0.510 202 K N 1.286 121.568 120.400 -0.197 0.000 2.504 202 K HA 0.094 4.412 4.320 -0.003 0.000 0.195 202 K C 1.258 177.805 176.600 -0.087 0.000 1.036 202 K CA -0.027 56.149 56.287 -0.185 0.000 0.984 202 K CB 0.009 32.376 32.500 -0.222 0.000 0.788 202 K HN 0.540 nan 8.250 nan 0.000 0.488 203 R N 0.000 120.463 120.500 -0.062 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 203 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 203 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535