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 2i6g_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTVRDENYF TEXYGLTRTH SDVLAAAXVV APGRTLDLGC GNGRNSLYLA DATA SEQUENCE ANGYDVTAWD XNPASXANLE RIXAAEGLDN LQTDLVDLNT LTFDGEYDFI DATA SEQUENCE LSTVVXXFLE AQTIPGLIAN XQRCTXPGGY NLIVAAXDXX XXXXXXXFPF DATA SEQUENCE AFXEGELRRY YEGWDXLXYN EDVGXXXXXX XXXXXXXLRF ATXLARXTA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.881 174.900 -0.032 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 V N 4.115 123.954 119.914 -0.126 0.000 2.585 3 V HA 0.177 4.299 4.120 0.004 0.000 0.296 3 V C 1.127 177.102 176.094 -0.199 0.000 1.035 3 V CA 0.080 62.304 62.300 -0.127 0.000 1.084 3 V CB 0.342 32.144 31.823 -0.036 0.000 0.953 3 V HN 0.655 nan 8.190 nan 0.000 0.483 4 R N 3.531 123.872 120.500 -0.265 0.000 3.701 4 R HA 0.164 4.506 4.340 0.004 0.000 0.210 4 R C -0.276 176.083 176.300 0.099 0.000 1.598 4 R CA -0.362 55.543 56.100 -0.325 0.000 1.427 4 R CB -0.333 29.724 30.300 -0.404 0.000 1.339 4 R HN 0.900 nan 8.270 nan 0.000 0.720 5 D N -0.395 120.130 120.400 0.207 0.000 2.539 5 D HA -0.047 4.595 4.640 0.004 0.000 0.276 5 D C 1.223 177.849 176.300 0.545 0.000 1.206 5 D CA -0.673 53.587 54.000 0.432 0.000 1.081 5 D CB 0.391 41.371 40.800 0.300 0.000 1.142 5 D HN 0.137 nan 8.370 nan 0.000 0.595 6 E N 0.138 120.604 120.200 0.443 0.000 2.160 6 E HA -0.250 4.102 4.350 0.004 0.000 0.195 6 E C 0.766 177.499 176.600 0.221 0.000 0.991 6 E CA 1.121 57.688 56.400 0.279 0.000 0.810 6 E CB -0.489 29.216 29.700 0.009 0.000 0.742 6 E HN 0.385 nan 8.360 nan 0.000 0.466 7 N N 0.241 119.043 118.700 0.171 0.000 2.300 7 N HA -0.106 4.636 4.740 0.004 0.000 0.179 7 N C 1.677 177.240 175.510 0.087 0.000 1.016 7 N CA 1.025 54.137 53.050 0.103 0.000 0.876 7 N CB -0.654 37.877 38.487 0.075 0.000 0.979 7 N HN 0.284 nan 8.380 nan 0.000 0.432 8 Y N 1.065 121.361 120.300 -0.007 0.000 2.097 8 Y HA -0.192 4.360 4.550 0.003 0.000 0.282 8 Y C 1.847 177.665 175.900 -0.136 0.000 1.152 8 Y CA 1.572 59.590 58.100 -0.137 0.000 1.136 8 Y CB -0.662 37.629 38.460 -0.281 0.000 0.975 8 Y HN -0.137 nan 8.280 nan 0.000 0.498 9 F N 0.403 120.352 119.950 -0.001 0.000 2.186 9 F HA -0.175 4.354 4.527 0.003 0.000 0.299 9 F C 2.694 178.470 175.800 -0.040 0.000 1.090 9 F CA 1.957 59.945 58.000 -0.021 0.000 1.307 9 F CB -1.197 37.911 39.000 0.179 0.000 1.019 9 F HN 0.187 nan 8.300 nan 0.000 0.489 10 T N -2.159 112.469 114.554 0.124 0.000 2.821 10 T HA -0.156 4.197 4.350 0.004 0.000 0.267 10 T C 1.070 175.747 174.700 -0.039 0.000 1.046 10 T CA 0.547 62.679 62.100 0.054 0.000 1.139 10 T CB -0.509 68.382 68.868 0.039 0.000 0.871 10 T HN 0.337 nan 8.240 nan 0.000 0.454 14 G N 1.846 110.690 108.800 0.073 0.000 2.198 14 G HA2 -0.297 3.666 3.960 0.004 0.000 0.260 14 G HA3 -0.297 3.666 3.960 0.004 0.000 0.260 14 G C -0.004 174.929 174.900 0.056 0.000 1.025 14 G CA 0.661 45.787 45.100 0.042 0.000 0.769 14 G HN 0.295 nan 8.290 nan 0.000 0.507 15 L N 0.347 121.619 121.223 0.082 0.000 2.454 15 L HA 0.580 4.922 4.340 0.004 0.000 0.256 15 L C 1.611 178.501 176.870 0.034 0.000 1.136 15 L CA -0.464 54.408 54.840 0.053 0.000 0.804 15 L CB 0.569 42.660 42.059 0.052 0.000 1.181 15 L HN 0.351 nan 8.230 nan 0.000 0.469 16 T N -1.064 113.498 114.554 0.014 0.000 2.940 16 T HA 0.085 4.437 4.350 0.004 0.000 0.309 16 T C 0.232 174.931 174.700 -0.002 0.000 1.056 16 T CA -0.568 61.532 62.100 -0.000 0.000 1.137 16 T CB 0.640 69.503 68.868 -0.008 0.000 0.976 16 T HN 0.580 nan 8.240 nan 0.000 0.547 17 R N 1.688 122.178 120.500 -0.017 0.000 2.679 17 R HA 0.092 4.434 4.340 0.004 0.000 0.268 17 R C -0.030 176.242 176.300 -0.047 0.000 1.044 17 R CA -0.280 55.807 56.100 -0.020 0.000 1.105 17 R CB -0.003 30.273 30.300 -0.041 0.000 0.989 17 R HN 0.812 nan 8.270 nan 0.000 0.447 18 T N 4.350 118.875 114.554 -0.048 0.000 2.891 18 T HA -0.140 4.212 4.350 0.004 0.000 0.296 18 T C 0.217 174.855 174.700 -0.104 0.000 1.025 18 T CA 0.356 62.399 62.100 -0.095 0.000 1.149 18 T CB -0.170 68.568 68.868 -0.216 0.000 1.007 18 T HN 0.424 nan 8.240 nan 0.000 0.528 19 H N 2.907 121.893 119.070 -0.139 0.000 3.034 19 H HA -0.008 4.550 4.556 0.004 0.000 0.324 19 H C 1.587 176.830 175.328 -0.141 0.000 1.015 19 H CA 0.658 56.630 56.048 -0.127 0.000 1.429 19 H CB 0.716 30.412 29.762 -0.110 0.000 1.429 19 H HN 0.794 nan 8.280 nan 0.000 0.585 20 S N 2.865 118.437 115.700 -0.213 0.000 2.419 20 S HA -0.153 4.320 4.470 0.004 0.000 0.235 20 S C 1.157 175.785 174.600 0.047 0.000 1.019 20 S CA 1.320 59.464 58.200 -0.093 0.000 0.982 20 S CB 0.198 63.310 63.200 -0.146 0.000 0.789 20 S HN 0.649 nan 8.310 nan 0.000 0.490 21 D N 1.117 121.681 120.400 0.273 0.000 2.234 21 D HA 0.080 4.722 4.640 0.004 0.000 0.205 21 D C 2.022 178.361 176.300 0.066 0.000 0.962 21 D CA 0.580 54.664 54.000 0.139 0.000 0.855 21 D CB -0.147 40.710 40.800 0.096 0.000 0.951 21 D HN 0.362 nan 8.370 nan 0.000 0.500 22 V N 1.194 121.147 119.914 0.064 0.000 2.379 22 V HA -0.174 3.948 4.120 0.004 0.000 0.245 22 V C 2.646 178.729 176.094 -0.018 0.000 1.044 22 V CA 0.946 63.259 62.300 0.022 0.000 1.036 22 V CB -0.398 31.415 31.823 -0.017 0.000 0.664 22 V HN 0.172 nan 8.190 nan 0.000 0.453 23 L N 0.287 121.444 121.223 -0.111 0.000 2.042 23 L HA -0.196 4.146 4.340 0.004 0.000 0.210 23 L C 2.722 179.582 176.870 -0.016 0.000 1.076 23 L CA 1.789 56.545 54.840 -0.141 0.000 0.749 23 L CB -0.826 41.116 42.059 -0.195 0.000 0.893 23 L HN 0.373 nan 8.230 nan 0.000 0.432 24 A N -0.164 122.650 122.820 -0.008 0.000 1.897 24 A HA -0.068 4.254 4.320 0.004 0.000 0.215 24 A C 2.539 180.119 177.584 -0.006 0.000 1.181 24 A CA 1.440 53.478 52.037 0.002 0.000 0.620 24 A CB -0.648 18.355 19.000 0.004 0.000 0.821 24 A HN 0.381 nan 8.150 nan 0.000 0.443 25 A N 0.155 122.970 122.820 -0.008 0.000 1.933 25 A HA 0.322 4.644 4.320 0.004 0.000 0.218 25 A C 1.772 179.278 177.584 -0.130 0.000 1.175 25 A CA 1.381 53.374 52.037 -0.073 0.000 0.628 25 A CB -1.145 17.852 19.000 -0.005 0.000 0.814 25 A HN 1.081 nan 8.150 nan 0.000 0.444 29 V N 2.891 122.528 119.914 -0.462 0.000 2.385 29 V HA 0.755 4.877 4.120 0.004 0.000 0.269 29 V C 0.724 176.665 176.094 -0.254 0.000 1.043 29 V CA 0.041 61.937 62.300 -0.673 0.000 0.906 29 V CB 0.926 32.101 31.823 -1.080 0.000 0.995 29 V HN 0.488 nan 8.190 nan 0.000 0.467 30 A N 7.981 130.692 122.820 -0.183 0.000 2.498 30 A HA 0.467 4.790 4.320 0.004 0.000 0.239 30 A C -2.071 175.346 177.584 -0.279 0.000 1.068 30 A CA -0.919 51.026 52.037 -0.153 0.000 0.766 30 A CB -0.408 18.544 19.000 -0.080 0.000 1.003 30 A HN 0.706 nan 8.150 nan 0.000 0.497 31 P HA 0.299 nan 4.420 nan 0.000 0.263 31 P C 0.597 177.660 177.300 -0.395 0.000 1.175 31 P CA 1.265 63.764 63.100 -1.003 0.000 0.761 31 P CB 0.630 31.874 31.700 -0.760 0.000 0.794 32 G N 1.721 110.391 108.800 -0.216 0.000 2.494 32 G HA2 0.307 4.270 3.960 0.004 0.000 0.308 32 G HA3 0.307 4.270 3.960 0.004 0.000 0.308 32 G C -1.455 173.543 174.900 0.165 0.000 1.263 32 G CA -0.832 44.281 45.100 0.022 0.000 0.840 32 G HN 0.458 nan 8.290 nan 0.000 0.479 33 R N 0.460 121.070 120.500 0.183 0.000 2.296 33 R HA 0.514 4.857 4.340 0.004 0.000 0.323 33 R C -0.876 175.652 176.300 0.380 0.000 1.067 33 R CA 0.322 56.562 56.100 0.233 0.000 0.946 33 R CB 0.064 30.450 30.300 0.142 0.000 0.991 33 R HN 0.419 nan 8.270 nan 0.000 0.448 34 T N 5.366 120.101 114.554 0.302 0.000 2.848 34 T HA 0.305 4.657 4.350 0.004 0.000 0.285 34 T C -1.229 173.341 174.700 -0.216 0.000 0.995 34 T CA -0.637 61.536 62.100 0.121 0.000 0.970 34 T CB 1.521 70.485 68.868 0.160 0.000 0.976 34 T HN 0.379 nan 8.240 nan 0.000 0.441 35 L N 3.188 124.063 121.223 -0.580 0.000 2.319 35 L HA 0.543 4.885 4.340 0.004 0.000 0.281 35 L C -0.791 175.668 176.870 -0.684 0.000 1.005 35 L CA -0.498 53.791 54.840 -0.918 0.000 0.828 35 L CB 1.225 42.370 42.059 -1.524 0.000 1.227 35 L HN 0.496 nan 8.230 nan 0.000 0.415 36 D N 4.824 124.877 120.400 -0.579 0.000 2.441 36 D HA 0.148 4.790 4.640 0.004 0.000 0.221 36 D C -0.844 175.228 176.300 -0.379 0.000 1.156 36 D CA -0.216 53.528 54.000 -0.426 0.000 0.896 36 D CB 0.617 41.228 40.800 -0.314 0.000 1.028 36 D HN 0.446 nan 8.370 nan 0.000 0.509 37 L N 3.903 124.926 121.223 -0.333 0.000 2.328 37 L HA 0.473 4.816 4.340 0.004 0.000 0.280 37 L C 0.690 177.505 176.870 -0.091 0.000 1.111 37 L CA 0.273 54.980 54.840 -0.223 0.000 0.909 37 L CB 0.348 42.272 42.059 -0.226 0.000 1.277 37 L HN 0.569 nan 8.230 nan 0.000 0.433 38 G N 3.066 111.844 108.800 -0.037 0.000 2.842 38 G HA2 -0.235 3.727 3.960 0.004 0.000 0.242 38 G HA3 -0.235 3.727 3.960 0.004 0.000 0.242 38 G C 0.651 175.531 174.900 -0.034 0.000 1.135 38 G CA -0.094 45.003 45.100 -0.005 0.000 1.048 38 G HN 1.085 nan 8.290 nan 0.000 0.530 39 C N 0.106 119.378 119.300 -0.045 0.000 2.522 39 C HA 0.547 5.009 4.460 0.004 0.000 0.271 39 C C 2.646 177.606 174.990 -0.051 0.000 1.425 39 C CA 0.650 59.625 59.018 -0.072 0.000 1.751 39 C CB -1.260 26.429 27.740 -0.086 0.000 1.775 39 C HN 2.500 nan 8.230 nan 0.000 0.557 40 G N 3.072 111.854 108.800 -0.031 0.000 2.660 40 G HA2 -0.460 3.502 3.960 0.004 0.000 0.321 40 G HA3 -0.460 3.502 3.960 0.004 0.000 0.321 40 G C 0.617 175.491 174.900 -0.043 0.000 1.246 40 G CA 1.155 46.236 45.100 -0.033 0.000 1.000 40 G HN 0.857 nan 8.290 nan 0.000 0.550 41 N N 2.296 120.970 118.700 -0.043 0.000 2.515 41 N HA 0.335 5.077 4.740 0.004 0.000 0.185 41 N C 1.831 177.297 175.510 -0.073 0.000 1.109 41 N CA 1.784 54.804 53.050 -0.050 0.000 0.903 41 N CB -0.282 38.183 38.487 -0.037 0.000 0.969 41 N HN 2.383 nan 8.380 nan 0.000 0.450 42 G N 1.097 109.848 108.800 -0.082 0.000 2.157 42 G HA2 -0.421 3.542 3.960 0.004 0.000 0.248 42 G HA3 -0.421 3.542 3.960 0.004 0.000 0.248 42 G C 1.046 175.857 174.900 -0.149 0.000 0.979 42 G CA 0.471 45.501 45.100 -0.117 0.000 0.650 42 G HN 0.675 nan 8.290 nan 0.000 0.529 43 R N 0.000 120.434 120.500 -0.111 0.000 2.103 43 R HA -0.141 4.201 4.340 0.004 0.000 0.242 43 R C 1.917 178.148 176.300 -0.116 0.000 1.142 43 R CA 1.875 57.909 56.100 -0.109 0.000 0.960 43 R CB -0.577 29.694 30.300 -0.048 0.000 0.858 43 R HN 0.399 nan 8.270 nan 0.000 0.439 44 N N 0.469 119.114 118.700 -0.091 0.000 2.290 44 N HA -0.019 4.723 4.740 0.004 0.000 0.179 44 N C 1.780 177.242 175.510 -0.080 0.000 1.016 44 N CA 1.359 54.370 53.050 -0.066 0.000 0.871 44 N CB -0.160 38.278 38.487 -0.083 0.000 0.987 44 N HN 0.224 nan 8.380 nan 0.000 0.431 45 S N 1.349 116.968 115.700 -0.135 0.000 2.382 45 S HA 0.055 4.527 4.470 0.004 0.000 0.228 45 S C 2.122 176.622 174.600 -0.167 0.000 1.027 45 S CA 0.590 58.701 58.200 -0.148 0.000 0.991 45 S CB -0.162 62.948 63.200 -0.150 0.000 0.823 45 S HN 0.216 nan 8.310 nan 0.000 0.469 46 L N -0.285 120.773 121.223 -0.275 0.000 2.027 46 L HA -0.127 4.215 4.340 0.004 0.000 0.206 46 L C 2.332 178.925 176.870 -0.462 0.000 1.074 46 L CA 1.631 56.170 54.840 -0.503 0.000 0.745 46 L CB -0.652 40.839 42.059 -0.946 0.000 0.898 46 L HN 0.327 nan 8.230 nan 0.000 0.433 47 Y N 0.794 120.835 120.300 -0.432 0.000 2.097 47 Y HA -0.283 4.270 4.550 0.004 0.000 0.282 47 Y C 2.347 178.248 175.900 0.002 0.000 1.152 47 Y CA 1.680 59.736 58.100 -0.075 0.000 1.136 47 Y CB -0.264 38.177 38.460 -0.031 0.000 0.975 47 Y HN -0.015 nan 8.280 nan 0.000 0.498 48 L N -0.392 120.773 121.223 -0.096 0.000 2.017 48 L HA -0.204 4.138 4.340 0.004 0.000 0.208 48 L C 2.801 179.669 176.870 -0.004 0.000 1.073 48 L CA 1.204 55.927 54.840 -0.195 0.000 0.745 48 L CB -1.043 40.859 42.059 -0.262 0.000 0.894 48 L HN 0.344 nan 8.230 nan 0.000 0.432 49 A N -0.000 122.816 122.820 -0.007 0.000 1.933 49 A HA -0.118 4.204 4.320 0.004 0.000 0.218 49 A C 2.447 180.068 177.584 0.061 0.000 1.175 49 A CA 1.562 53.627 52.037 0.047 0.000 0.628 49 A CB -0.628 18.380 19.000 0.012 0.000 0.814 49 A HN 0.399 nan 8.150 nan 0.000 0.444 50 A N -0.558 122.301 122.820 0.064 0.000 2.121 50 A HA -0.045 4.278 4.320 0.004 0.000 0.218 50 A C 1.285 178.879 177.584 0.017 0.000 1.154 50 A CA 1.053 53.154 52.037 0.106 0.000 0.679 50 A CB -0.276 18.908 19.000 0.306 0.000 0.795 50 A HN 0.525 nan 8.150 nan 0.000 0.458 51 N N -0.986 117.699 118.700 -0.025 0.000 2.401 51 N HA 0.279 5.021 4.740 0.004 0.000 0.264 51 N C 0.780 176.347 175.510 0.095 0.000 1.238 51 N CA 0.720 53.758 53.050 -0.021 0.000 0.889 51 N CB 0.960 39.328 38.487 -0.198 0.000 1.196 51 N HN 0.520 nan 8.380 nan 0.000 0.511 52 G N 0.338 109.179 108.800 0.069 0.000 2.194 52 G HA2 -0.268 3.694 3.960 0.004 0.000 0.236 52 G HA3 -0.268 3.694 3.960 0.004 0.000 0.236 52 G C -0.364 174.498 174.900 -0.064 0.000 0.987 52 G CA -0.236 44.849 45.100 -0.026 0.000 0.635 52 G HN 0.312 nan 8.290 nan 0.000 0.520 53 Y N 1.032 121.329 120.300 -0.005 0.000 2.301 53 Y HA 0.555 5.107 4.550 0.003 0.000 0.325 53 Y C 0.399 176.313 175.900 0.023 0.000 1.203 53 Y CA -0.963 57.155 58.100 0.030 0.000 1.255 53 Y CB 1.086 39.582 38.460 0.061 0.000 1.232 53 Y HN 0.072 nan 8.280 nan 0.000 0.501 54 D N 2.201 122.702 120.400 0.167 0.000 2.428 54 D HA 0.341 4.984 4.640 0.004 0.000 0.221 54 D C -1.271 175.096 176.300 0.111 0.000 1.123 54 D CA -0.072 53.993 54.000 0.109 0.000 0.869 54 D CB 0.450 41.298 40.800 0.081 0.000 1.032 54 D HN 0.223 nan 8.370 nan 0.000 0.506 55 V N 3.522 123.472 119.914 0.060 0.000 2.483 55 V HA 0.461 4.584 4.120 0.004 0.000 0.295 55 V C 0.476 176.529 176.094 -0.068 0.000 1.035 55 V CA -0.619 61.673 62.300 -0.014 0.000 0.896 55 V CB 1.924 33.723 31.823 -0.041 0.000 0.986 55 V HN 0.520 nan 8.190 nan 0.000 0.447 56 T N 4.181 118.625 114.554 -0.184 0.000 2.791 56 T HA 0.677 5.029 4.350 0.004 0.000 0.288 56 T C -0.114 174.285 174.700 -0.502 0.000 0.999 56 T CA -0.269 61.642 62.100 -0.315 0.000 0.952 56 T CB 1.359 69.978 68.868 -0.416 0.000 0.938 56 T HN 0.901 nan 8.240 nan 0.000 0.444 57 A N 3.814 126.447 122.820 -0.312 0.000 2.291 57 A HA 0.718 5.040 4.320 0.004 0.000 0.311 57 A C -1.322 176.271 177.584 0.015 0.000 1.224 57 A CA -0.776 51.130 52.037 -0.217 0.000 0.821 57 A CB 0.750 19.680 19.000 -0.116 0.000 1.172 57 A HN 0.731 nan 8.150 nan 0.000 0.494 58 W N 1.392 122.603 121.300 -0.149 0.000 2.739 58 W HA 0.696 5.358 4.660 0.003 0.000 0.331 58 W C -0.468 175.980 176.519 -0.118 0.000 1.049 58 W CA -0.572 56.693 57.345 -0.135 0.000 1.234 58 W CB 1.937 31.291 29.460 -0.177 0.000 1.404 58 W HN 0.769 nan 8.180 nan 0.000 0.477 62 P HA -0.040 nan 4.420 nan 0.000 0.216 62 P C 1.174 178.460 177.300 -0.023 0.000 1.150 62 P CA 1.252 64.337 63.100 -0.026 0.000 0.837 62 P CB 0.416 32.101 31.700 -0.024 0.000 0.786 63 A N -0.695 122.110 122.820 -0.024 0.000 1.873 63 A HA -0.060 4.262 4.320 0.004 0.000 0.215 63 A C 1.606 179.175 177.584 -0.024 0.000 1.186 63 A CA 1.155 53.179 52.037 -0.021 0.000 0.616 63 A CB -1.279 17.708 19.000 -0.021 0.000 0.823 63 A HN 0.194 nan 8.150 nan 0.000 0.442 67 N N 0.547 119.231 118.700 -0.026 0.000 2.120 67 N HA -0.121 4.621 4.740 0.004 0.000 0.188 67 N C 1.603 177.078 175.510 -0.059 0.000 1.024 67 N CA 1.749 54.779 53.050 -0.034 0.000 0.852 67 N CB -0.419 38.050 38.487 -0.031 0.000 1.003 67 N HN 0.499 nan 8.380 nan 0.000 0.424 68 L N 1.669 122.855 121.223 -0.061 0.000 2.027 68 L HA -0.088 4.254 4.340 0.004 0.000 0.206 68 L C 2.146 178.973 176.870 -0.072 0.000 1.074 68 L CA 1.768 56.558 54.840 -0.083 0.000 0.745 68 L CB -0.947 41.071 42.059 -0.068 0.000 0.898 68 L HN 0.028 nan 8.230 nan 0.000 0.433 69 E N -0.227 119.948 120.200 -0.042 0.000 2.118 69 E HA -0.287 4.066 4.350 0.004 0.000 0.195 69 E C 2.353 178.936 176.600 -0.027 0.000 0.992 69 E CA 1.348 57.733 56.400 -0.025 0.000 0.804 69 E CB -0.207 29.488 29.700 -0.010 0.000 0.741 69 E HN 0.356 nan 8.360 nan 0.000 0.458 70 R N 0.197 120.677 120.500 -0.032 0.000 2.075 70 R HA 0.101 4.443 4.340 0.004 0.000 0.232 70 R C 0.724 176.998 176.300 -0.044 0.000 1.126 70 R CA 0.873 56.960 56.100 -0.023 0.000 0.963 70 R CB -0.429 29.863 30.300 -0.014 0.000 0.858 70 R HN 0.222 nan 8.270 nan 0.000 0.435 74 A N 0.322 123.180 122.820 0.064 0.000 1.908 74 A HA -0.078 4.245 4.320 0.004 0.000 0.218 74 A C 1.498 179.172 177.584 0.150 0.000 1.181 74 A CA 1.925 54.031 52.037 0.115 0.000 0.627 74 A CB -0.408 18.691 19.000 0.165 0.000 0.818 74 A HN 0.395 nan 8.150 nan 0.000 0.445 75 E N -0.846 119.449 120.200 0.159 0.000 2.502 75 E HA 0.138 4.490 4.350 0.004 0.000 0.194 75 E C 1.124 177.803 176.600 0.131 0.000 1.062 75 E CA 0.571 57.092 56.400 0.201 0.000 0.867 75 E CB -0.479 29.400 29.700 0.298 0.000 0.888 75 E HN 0.741 nan 8.360 nan 0.000 0.510 76 G N 1.977 110.832 108.800 0.091 0.000 2.356 76 G HA2 -0.286 3.676 3.960 0.004 0.000 0.296 76 G HA3 -0.286 3.676 3.960 0.004 0.000 0.296 76 G C 0.189 175.126 174.900 0.061 0.000 1.022 76 G CA 0.205 45.343 45.100 0.064 0.000 0.961 76 G HN 0.269 nan 8.290 nan 0.000 0.510 77 L N 0.408 121.669 121.223 0.064 0.000 2.422 77 L HA 0.253 4.596 4.340 0.004 0.000 0.256 77 L C 0.897 177.790 176.870 0.038 0.000 1.202 77 L CA -0.805 54.069 54.840 0.056 0.000 1.119 77 L CB 0.546 42.642 42.059 0.061 0.000 1.383 77 L HN 0.023 nan 8.230 nan 0.000 0.411 78 D N 0.991 121.412 120.400 0.036 0.000 2.264 78 D HA -0.127 4.515 4.640 0.004 0.000 0.208 78 D C 1.357 177.675 176.300 0.030 0.000 0.966 78 D CA 0.933 54.951 54.000 0.031 0.000 0.864 78 D CB 0.100 40.917 40.800 0.028 0.000 0.933 78 D HN 0.545 nan 8.370 nan 0.000 0.499 79 N N 0.864 119.584 118.700 0.033 0.000 2.346 79 N HA -0.005 4.737 4.740 0.004 0.000 0.225 79 N C -0.194 175.335 175.510 0.031 0.000 1.144 79 N CA -0.160 52.911 53.050 0.035 0.000 0.837 79 N CB 0.080 38.591 38.487 0.039 0.000 1.069 79 N HN 0.091 nan 8.380 nan 0.000 0.487 80 L N 0.342 121.578 121.223 0.021 0.000 2.406 80 L HA 0.415 4.757 4.340 0.004 0.000 0.270 80 L C -0.892 175.984 176.870 0.009 0.000 0.982 80 L CA -0.539 54.302 54.840 0.002 0.000 0.843 80 L CB 1.818 43.868 42.059 -0.014 0.000 1.225 80 L HN 0.159 nan 8.230 nan 0.000 0.412 81 Q N 3.120 122.927 119.800 0.012 0.000 2.282 81 Q HA 0.702 5.044 4.340 0.004 0.000 0.260 81 Q C -1.114 174.919 176.000 0.054 0.000 0.964 81 Q CA -0.472 55.358 55.803 0.044 0.000 0.880 81 Q CB 1.640 30.422 28.738 0.073 0.000 1.286 81 Q HN 0.781 nan 8.270 nan 0.000 0.445 82 T N 0.454 115.058 114.554 0.083 0.000 2.887 82 T HA 0.625 4.977 4.350 0.004 0.000 0.288 82 T C -0.852 173.948 174.700 0.168 0.000 1.021 82 T CA -0.763 61.405 62.100 0.114 0.000 1.000 82 T CB 1.788 70.687 68.868 0.051 0.000 1.034 82 T HN 0.546 nan 8.240 nan 0.000 0.467 83 D N 1.148 121.690 120.400 0.237 0.000 2.736 83 D HA 0.292 4.935 4.640 0.004 0.000 0.223 83 D C -1.251 175.042 176.300 -0.011 0.000 1.231 83 D CA -0.613 53.432 54.000 0.075 0.000 0.818 83 D CB 2.781 43.553 40.800 -0.047 0.000 1.587 83 D HN 0.536 nan 8.370 nan 0.000 0.463 84 L N 2.273 123.451 121.223 -0.075 0.000 2.331 84 L HA 0.437 4.779 4.340 0.004 0.000 0.278 84 L C -0.525 176.246 176.870 -0.166 0.000 1.106 84 L CA -0.008 54.781 54.840 -0.085 0.000 0.824 84 L CB 0.913 42.934 42.059 -0.064 0.000 1.142 84 L HN 0.311 nan 8.230 nan 0.000 0.443 85 V N 1.069 120.895 119.914 -0.147 0.000 3.160 85 V HA 0.675 4.797 4.120 0.004 0.000 0.310 85 V C -1.331 174.707 176.094 -0.093 0.000 1.181 85 V CA -0.846 61.345 62.300 -0.181 0.000 1.047 85 V CB 2.022 33.681 31.823 -0.272 0.000 1.068 85 V HN 0.730 nan 8.190 nan 0.000 0.441 86 D N 1.069 121.421 120.400 -0.081 0.000 2.453 86 D HA 0.449 5.091 4.640 0.004 0.000 0.238 86 D C 0.815 177.101 176.300 -0.023 0.000 1.088 86 D CA -0.375 53.600 54.000 -0.043 0.000 0.854 86 D CB 1.581 42.358 40.800 -0.039 0.000 1.076 86 D HN 0.635 nan 8.370 nan 0.000 0.533 87 L N 3.000 124.222 121.223 -0.002 0.000 2.362 87 L HA -0.082 4.260 4.340 0.004 0.000 0.219 87 L C 1.679 178.557 176.870 0.013 0.000 1.134 87 L CA 0.436 55.289 54.840 0.022 0.000 0.807 87 L CB -0.155 41.923 42.059 0.032 0.000 0.927 87 L HN 0.359 nan 8.230 nan 0.000 0.447 88 N N -0.441 118.258 118.700 -0.000 0.000 2.396 88 N HA -0.094 4.648 4.740 0.004 0.000 0.180 88 N C 1.771 177.277 175.510 -0.007 0.000 1.028 88 N CA 1.772 54.817 53.050 -0.008 0.000 0.893 88 N CB 0.118 38.600 38.487 -0.008 0.000 0.967 88 N HN 0.443 nan 8.380 nan 0.000 0.440 89 T N -2.750 111.800 114.554 -0.005 0.000 2.975 89 T HA 0.190 4.542 4.350 0.004 0.000 0.257 89 T C 0.551 175.252 174.700 0.002 0.000 1.003 89 T CA -0.425 61.671 62.100 -0.006 0.000 0.932 89 T CB -0.042 68.816 68.868 -0.016 0.000 1.087 89 T HN -0.084 nan 8.240 nan 0.000 0.512 90 L N 4.559 125.791 121.223 0.015 0.000 2.455 90 L HA 0.468 4.810 4.340 0.004 0.000 0.272 90 L C -0.007 176.927 176.870 0.107 0.000 1.174 90 L CA 0.685 55.550 54.840 0.043 0.000 0.869 90 L CB 0.432 42.527 42.059 0.060 0.000 1.130 90 L HN 0.460 nan 8.230 nan 0.000 0.474 91 T N 2.961 117.570 114.554 0.091 0.000 2.824 91 T HA 0.712 5.064 4.350 0.004 0.000 0.282 91 T C -0.502 174.294 174.700 0.160 0.000 0.993 91 T CA -0.633 61.513 62.100 0.077 0.000 0.967 91 T CB 0.995 69.862 68.868 -0.001 0.000 0.960 91 T HN 0.480 nan 8.240 nan 0.000 0.441 92 F N 0.045 120.049 119.950 0.091 0.000 2.631 92 F HA 0.942 5.471 4.527 0.004 0.000 0.328 92 F C -0.780 175.128 175.800 0.181 0.000 1.067 92 F CA -1.230 56.866 58.000 0.159 0.000 0.969 92 F CB 1.250 40.455 39.000 0.342 0.000 1.332 92 F HN 0.519 nan 8.300 nan 0.000 0.490 93 D N -1.059 119.564 120.400 0.372 0.000 2.585 93 D HA 0.750 5.392 4.640 0.004 0.000 0.254 93 D C -0.293 176.245 176.300 0.397 0.000 1.067 93 D CA 0.274 54.410 54.000 0.227 0.000 1.090 93 D CB 2.229 43.113 40.800 0.139 0.000 1.408 93 D HN 1.203 nan 8.370 nan 0.000 0.554 94 G N 0.338 109.271 108.800 0.222 0.000 2.357 94 G HA2 0.226 4.188 3.960 0.004 0.000 0.643 94 G HA3 0.226 4.188 3.960 0.004 0.000 0.643 94 G C -1.585 173.318 174.900 0.006 0.000 1.358 94 G CA -0.811 44.345 45.100 0.094 0.000 0.986 94 G HN 0.421 nan 8.290 nan 0.000 0.620 95 E N -0.011 120.023 120.200 -0.278 0.000 2.316 95 E HA 0.504 4.856 4.350 0.004 0.000 0.254 95 E C -1.484 174.923 176.600 -0.321 0.000 0.902 95 E CA -0.477 55.837 56.400 -0.143 0.000 0.801 95 E CB 1.721 31.372 29.700 -0.080 0.000 1.270 95 E HN 0.455 nan 8.360 nan 0.000 0.414 96 Y N 0.894 121.272 120.300 0.131 0.000 2.487 96 Y HA 0.216 4.768 4.550 0.003 0.000 0.337 96 Y C 1.100 177.103 175.900 0.171 0.000 1.076 96 Y CA -0.769 57.410 58.100 0.132 0.000 1.115 96 Y CB 1.291 39.823 38.460 0.119 0.000 1.235 96 Y HN 0.459 nan 8.280 nan 0.000 0.468 97 D N 0.884 121.496 120.400 0.353 0.000 2.234 97 D HA -0.056 4.586 4.640 0.004 0.000 0.205 97 D C -0.581 176.021 176.300 0.502 0.000 0.962 97 D CA 1.505 55.708 54.000 0.339 0.000 0.855 97 D CB 0.421 41.383 40.800 0.270 0.000 0.951 97 D HN 0.193 nan 8.370 nan 0.000 0.500 98 F N 1.043 121.168 119.950 0.293 0.000 2.630 98 F HA 0.391 4.920 4.527 0.003 0.000 0.325 98 F C -1.752 174.125 175.800 0.129 0.000 1.184 98 F CA -1.393 56.754 58.000 0.246 0.000 1.011 98 F CB 0.829 39.958 39.000 0.214 0.000 1.268 98 F HN -0.323 nan 8.300 nan 0.000 0.480 99 I N 7.180 127.786 120.570 0.060 0.000 2.509 99 I HA 0.558 4.730 4.170 0.004 0.000 0.293 99 I C -1.074 174.804 176.117 -0.399 0.000 1.020 99 I CA -1.120 60.022 61.300 -0.262 0.000 1.088 99 I CB 2.071 40.035 38.000 -0.059 0.000 1.267 99 I HN 0.598 nan 8.210 nan 0.000 0.430 100 L N 2.588 123.489 121.223 -0.536 0.000 2.381 100 L HA 0.826 5.168 4.340 0.004 0.000 0.268 100 L C -0.491 176.222 176.870 -0.261 0.000 0.997 100 L CA -0.461 54.125 54.840 -0.423 0.000 0.818 100 L CB 2.122 43.829 42.059 -0.586 0.000 1.310 100 L HN 0.506 nan 8.230 nan 0.000 0.416 101 S N 1.157 116.761 115.700 -0.160 0.000 2.721 101 S HA 0.578 5.050 4.470 0.004 0.000 0.264 101 S C -0.556 173.998 174.600 -0.076 0.000 1.161 101 S CA -0.178 57.965 58.200 -0.096 0.000 1.113 101 S CB 0.838 64.019 63.200 -0.032 0.000 1.079 101 S HN 0.927 nan 8.310 nan 0.000 0.479 102 T N 0.750 115.246 114.554 -0.096 0.000 2.791 102 T HA 0.539 4.892 4.350 0.004 0.000 0.288 102 T C 0.350 175.043 174.700 -0.011 0.000 0.999 102 T CA -0.637 61.382 62.100 -0.134 0.000 0.952 102 T CB 0.809 69.496 68.868 -0.302 0.000 0.938 102 T HN 1.093 nan 8.240 nan 0.000 0.444 103 V N 2.345 122.300 119.914 0.068 0.000 5.616 103 V HA -0.200 3.923 4.120 0.004 0.000 0.301 103 V C 0.631 176.860 176.094 0.226 0.000 0.564 103 V CA 1.170 63.579 62.300 0.181 0.000 0.653 103 V CB -3.006 28.928 31.823 0.185 0.000 0.372 103 V HN 1.136 nan 8.190 nan 0.000 1.029 108 L N 1.289 122.597 121.223 0.141 0.000 2.387 108 L HA 0.460 4.803 4.340 0.004 0.000 0.266 108 L C 0.564 177.441 176.870 0.012 0.000 1.059 108 L CA -1.030 53.837 54.840 0.045 0.000 0.801 108 L CB 0.602 42.635 42.059 -0.042 0.000 1.223 108 L HN -0.146 nan 8.230 nan 0.000 0.456 109 E N 0.676 120.870 120.200 -0.010 0.000 2.392 109 E HA 0.030 4.383 4.350 0.004 0.000 0.264 109 E C 0.681 177.246 176.600 -0.058 0.000 1.024 109 E CA 0.147 56.543 56.400 -0.007 0.000 0.903 109 E CB 1.216 30.912 29.700 -0.007 0.000 0.963 109 E HN 0.676 nan 8.360 nan 0.000 0.432 110 A N 3.022 125.851 122.820 0.015 0.000 1.940 110 A HA -0.278 4.045 4.320 0.004 0.000 0.219 110 A C 2.060 179.600 177.584 -0.072 0.000 1.176 110 A CA 2.173 54.231 52.037 0.036 0.000 0.631 110 A CB -0.473 18.639 19.000 0.187 0.000 0.814 110 A HN 0.552 nan 8.150 nan 0.000 0.446 111 Q N -1.898 117.880 119.800 -0.036 0.000 2.369 111 Q HA -0.069 4.273 4.340 0.004 0.000 0.206 111 Q C 1.815 177.776 176.000 -0.066 0.000 0.963 111 Q CA 1.665 57.449 55.803 -0.031 0.000 0.894 111 Q CB -1.919 26.814 28.738 -0.008 0.000 0.965 111 Q HN 0.673 nan 8.270 nan 0.000 0.475 112 T N 1.736 116.227 114.554 -0.105 0.000 2.821 112 T HA 0.001 4.353 4.350 0.004 0.000 0.267 112 T C 1.724 176.324 174.700 -0.166 0.000 1.046 112 T CA 1.304 63.337 62.100 -0.112 0.000 1.139 112 T CB -0.285 68.517 68.868 -0.110 0.000 0.871 112 T HN 0.398 nan 8.240 nan 0.000 0.454 113 I N 1.714 122.102 120.570 -0.304 0.000 2.163 113 I HA -0.082 4.090 4.170 0.004 0.000 0.243 113 I C -0.616 175.349 176.117 -0.253 0.000 1.085 113 I CA 1.271 62.323 61.300 -0.413 0.000 1.347 113 I CB -2.635 34.837 38.000 -0.880 0.000 1.044 113 I HN 0.188 nan 8.210 nan 0.000 0.408 114 P HA -0.110 nan 4.420 nan 0.000 0.215 114 P C 1.775 179.062 177.300 -0.022 0.000 1.157 114 P CA 1.859 64.986 63.100 0.046 0.000 0.868 114 P CB -0.305 31.492 31.700 0.162 0.000 0.788 115 G N -0.433 108.348 108.800 -0.031 0.000 2.403 115 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 115 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 115 G C 1.475 176.349 174.900 -0.042 0.000 1.154 115 G CA 0.351 45.432 45.100 -0.030 0.000 0.784 115 G HN 0.202 nan 8.290 nan 0.000 0.538 116 L N 0.715 121.908 121.223 -0.050 0.000 2.027 116 L HA 0.125 4.467 4.340 0.004 0.000 0.206 116 L C 2.670 179.536 176.870 -0.007 0.000 1.074 116 L CA 1.331 56.171 54.840 0.001 0.000 0.745 116 L CB -0.350 41.700 42.059 -0.015 0.000 0.898 116 L HN 0.229 nan 8.230 nan 0.000 0.433 117 I N -0.613 119.891 120.570 -0.110 0.000 2.286 117 I HA -0.293 3.879 4.170 0.004 0.000 0.248 117 I C 2.552 178.594 176.117 -0.125 0.000 1.115 117 I CA 1.089 62.303 61.300 -0.143 0.000 1.392 117 I CB -0.578 37.187 38.000 -0.392 0.000 1.065 117 I HN 0.354 nan 8.210 nan 0.000 0.418 118 A N 0.407 123.168 122.820 -0.100 0.000 1.908 118 A HA -0.220 4.102 4.320 0.004 0.000 0.218 118 A C 1.434 178.984 177.584 -0.056 0.000 1.181 118 A CA 1.273 53.272 52.037 -0.063 0.000 0.627 118 A CB -0.977 18.004 19.000 -0.031 0.000 0.818 118 A HN 0.538 nan 8.150 nan 0.000 0.445 122 R N 0.335 120.930 120.500 0.158 0.000 2.193 122 R HA 0.149 4.491 4.340 0.004 0.000 0.213 122 R C 1.083 177.455 176.300 0.121 0.000 1.055 122 R CA 1.437 57.602 56.100 0.108 0.000 0.995 122 R CB -0.166 30.152 30.300 0.029 0.000 0.893 122 R HN 0.124 nan 8.270 nan 0.000 0.459 123 C N 1.417 120.819 119.300 0.171 0.000 2.673 123 C HA 0.272 4.735 4.460 0.004 0.000 0.274 123 C C 0.544 175.751 174.990 0.360 0.000 1.276 123 C CA -0.285 58.895 59.018 0.271 0.000 1.701 123 C CB -0.866 27.120 27.740 0.410 0.000 1.836 123 C HN 0.460 nan 8.230 nan 0.000 0.596 127 G N 0.581 109.250 108.800 -0.218 0.000 2.176 127 G HA2 0.016 3.978 3.960 0.004 0.000 0.253 127 G HA3 0.016 3.978 3.960 0.004 0.000 0.253 127 G C 0.537 175.293 174.900 -0.240 0.000 0.979 127 G CA 0.324 45.297 45.100 -0.212 0.000 0.641 127 G HN 0.948 nan 8.290 nan 0.000 0.530 128 G N -1.029 107.682 108.800 -0.149 0.000 2.580 128 G HA2 0.577 4.539 3.960 0.004 0.000 0.278 128 G HA3 0.577 4.539 3.960 0.004 0.000 0.278 128 G C -0.639 174.252 174.900 -0.015 0.000 1.212 128 G CA -0.610 44.516 45.100 0.043 0.000 0.939 128 G HN 0.339 nan 8.290 nan 0.000 0.513 129 Y N -0.974 119.506 120.300 0.301 0.000 2.485 129 Y HA 0.380 4.933 4.550 0.004 0.000 0.345 129 Y C 0.460 176.684 175.900 0.539 0.000 0.998 129 Y CA -0.728 57.598 58.100 0.377 0.000 1.059 129 Y CB 2.140 40.704 38.460 0.173 0.000 1.234 129 Y HN 0.447 nan 8.280 nan 0.000 0.461 130 N N 2.252 121.325 118.700 0.622 0.000 2.342 130 N HA 0.509 5.251 4.740 0.004 0.000 0.293 130 N C -1.951 173.691 175.510 0.220 0.000 1.026 130 N CA -0.741 52.524 53.050 0.357 0.000 0.857 130 N CB 2.049 40.619 38.487 0.139 0.000 1.256 130 N HN 0.371 nan 8.380 nan 0.000 0.484 131 L N 4.420 125.761 121.223 0.195 0.000 2.305 131 L HA 0.632 4.975 4.340 0.004 0.000 0.284 131 L C -1.411 175.435 176.870 -0.040 0.000 1.013 131 L CA -0.332 54.570 54.840 0.104 0.000 0.819 131 L CB 0.879 43.070 42.059 0.220 0.000 1.227 131 L HN 0.476 nan 8.230 nan 0.000 0.417 132 I N 5.582 126.104 120.570 -0.081 0.000 2.498 132 I HA 0.492 4.664 4.170 0.004 0.000 0.290 132 I C -1.077 175.002 176.117 -0.063 0.000 1.032 132 I CA -0.851 60.406 61.300 -0.071 0.000 1.073 132 I CB 2.227 40.183 38.000 -0.073 0.000 1.251 132 I HN 0.261 nan 8.210 nan 0.000 0.426 133 V N 5.314 125.201 119.914 -0.045 0.000 2.444 133 V HA 0.874 4.996 4.120 0.004 0.000 0.294 133 V C -0.230 175.958 176.094 0.157 0.000 1.022 133 V CA -0.342 61.951 62.300 -0.012 0.000 0.850 133 V CB 1.479 33.181 31.823 -0.202 0.000 0.992 133 V HN 0.852 nan 8.190 nan 0.000 0.426 134 A N 3.736 126.727 122.820 0.285 0.000 2.574 134 A HA 0.945 5.267 4.320 0.004 0.000 0.297 134 A C -0.144 177.596 177.584 0.260 0.000 1.062 134 A CA -0.053 52.211 52.037 0.377 0.000 0.686 134 A CB 1.512 20.838 19.000 0.543 0.000 1.285 134 A HN 1.411 nan 8.150 nan 0.000 0.403 148 P HA 0.183 nan 4.420 nan 0.000 0.223 148 P C -0.117 177.239 177.300 0.093 0.000 1.151 148 P CA 1.306 64.437 63.100 0.051 0.000 0.787 148 P CB 0.387 32.133 31.700 0.076 0.000 0.788 149 F N 0.005 119.880 119.950 -0.126 0.000 2.619 149 F HA 0.607 5.136 4.527 0.004 0.000 0.308 149 F C -1.879 173.792 175.800 -0.215 0.000 1.097 149 F CA -0.916 56.982 58.000 -0.171 0.000 0.953 149 F CB 1.962 40.843 39.000 -0.198 0.000 1.287 149 F HN 0.004 nan 8.300 nan 0.000 0.446 150 A N 4.346 126.348 122.820 -1.364 0.000 2.547 150 A HA 0.674 4.997 4.320 0.004 0.000 0.297 150 A C -1.762 175.016 177.584 -1.343 0.000 1.056 150 A CA -0.549 50.817 52.037 -1.118 0.000 0.688 150 A CB 0.586 19.275 19.000 -0.518 0.000 1.282 150 A HN 0.634 nan 8.150 nan 0.000 0.400 154 G N 1.727 110.606 108.800 0.132 0.000 2.245 154 G HA2 -0.435 3.528 3.960 0.004 0.000 0.264 154 G HA3 -0.435 3.528 3.960 0.004 0.000 0.264 154 G C 1.072 176.004 174.900 0.053 0.000 0.985 154 G CA 1.282 46.429 45.100 0.077 0.000 0.625 154 G HN 0.645 nan 8.290 nan 0.000 0.536 155 E N -0.331 119.941 120.200 0.121 0.000 2.077 155 E HA -0.047 4.305 4.350 0.004 0.000 0.193 155 E C 2.484 179.205 176.600 0.202 0.000 0.989 155 E CA 1.374 57.875 56.400 0.169 0.000 0.800 155 E CB -0.172 29.746 29.700 0.364 0.000 0.746 155 E HN 0.539 nan 8.360 nan 0.000 0.452 156 L N 1.552 122.796 121.223 0.035 0.000 2.046 156 L HA -0.147 4.196 4.340 0.004 0.000 0.208 156 L C 2.465 179.389 176.870 0.090 0.000 1.077 156 L CA 1.808 56.590 54.840 -0.097 0.000 0.747 156 L CB -0.536 41.226 42.059 -0.494 0.000 0.896 156 L HN 0.041 nan 8.230 nan 0.000 0.432 157 R N -0.817 119.617 120.500 -0.111 0.000 2.096 157 R HA -0.133 4.210 4.340 0.004 0.000 0.235 157 R C 2.409 178.665 176.300 -0.073 0.000 1.127 157 R CA 1.303 57.228 56.100 -0.291 0.000 0.968 157 R CB -0.129 29.759 30.300 -0.687 0.000 0.861 157 R HN 0.355 nan 8.270 nan 0.000 0.440 158 R N -0.825 119.648 120.500 -0.044 0.000 2.081 158 R HA -0.158 4.184 4.340 0.004 0.000 0.235 158 R C 2.104 178.383 176.300 -0.036 0.000 1.131 158 R CA 1.607 57.671 56.100 -0.060 0.000 0.960 158 R CB -0.436 29.796 30.300 -0.113 0.000 0.856 158 R HN 0.307 nan 8.270 nan 0.000 0.436 159 Y N -0.770 119.534 120.300 0.007 0.000 2.256 159 Y HA -0.215 4.337 4.550 0.004 0.000 0.288 159 Y C 1.162 176.895 175.900 -0.278 0.000 1.155 159 Y CA 1.296 59.349 58.100 -0.077 0.000 1.203 159 Y CB -0.111 38.344 38.460 -0.009 0.000 0.980 159 Y HN 0.074 nan 8.280 nan 0.000 0.530 160 Y N -0.367 119.909 120.300 -0.041 0.000 2.625 160 Y HA 0.156 4.709 4.550 0.004 0.000 0.285 160 Y C 0.661 176.544 175.900 -0.030 0.000 1.168 160 Y CA -0.616 57.354 58.100 -0.217 0.000 1.250 160 Y CB -0.174 38.087 38.460 -0.330 0.000 1.130 160 Y HN -0.272 nan 8.280 nan 0.000 0.526 161 E N 0.096 120.346 120.200 0.083 0.000 2.529 161 E HA 0.276 4.628 4.350 0.004 0.000 0.259 161 E C 1.280 178.003 176.600 0.204 0.000 0.966 161 E CA 0.711 57.175 56.400 0.106 0.000 0.937 161 E CB 0.228 29.956 29.700 0.046 0.000 0.923 161 E HN 0.856 nan 8.360 nan 0.000 0.468 162 G N 3.025 111.946 108.800 0.203 0.000 2.217 162 G HA2 -0.270 3.693 3.960 0.004 0.000 0.246 162 G HA3 -0.270 3.693 3.960 0.004 0.000 0.246 162 G C -0.050 175.017 174.900 0.279 0.000 0.990 162 G CA 0.090 45.315 45.100 0.208 0.000 0.627 162 G HN 0.557 nan 8.290 nan 0.000 0.522 163 W N 2.042 123.387 121.300 0.074 0.000 2.359 163 W HA 0.671 5.333 4.660 0.003 0.000 0.344 163 W C 0.459 177.012 176.519 0.056 0.000 1.170 163 W CA -0.749 56.650 57.345 0.090 0.000 1.296 163 W CB 0.484 30.069 29.460 0.208 0.000 1.197 163 W HN -0.008 nan 8.180 nan 0.000 0.618 169 N N 5.084 123.552 118.700 -0.386 0.000 2.284 169 N HA 0.380 5.122 4.740 0.004 0.000 0.300 169 N C -1.300 173.974 175.510 -0.393 0.000 1.047 169 N CA -0.760 52.126 53.050 -0.273 0.000 0.821 169 N CB 2.265 40.679 38.487 -0.122 0.000 1.337 169 N HN 0.627 nan 8.380 nan 0.000 0.482 170 E N 0.949 121.001 120.200 -0.247 0.000 2.183 170 E HA 0.282 4.634 4.350 0.004 0.000 0.250 170 E C -1.286 175.277 176.600 -0.061 0.000 0.901 170 E CA -0.462 55.840 56.400 -0.165 0.000 0.741 170 E CB 1.142 30.779 29.700 -0.106 0.000 1.182 170 E HN 0.375 nan 8.360 nan 0.000 0.425 171 D N 1.033 121.419 120.400 -0.023 0.000 2.596 171 D HA 0.259 4.902 4.640 0.004 0.000 0.234 171 D C -0.503 175.836 176.300 0.065 0.000 1.181 171 D CA -0.757 53.251 54.000 0.012 0.000 0.856 171 D CB 2.348 43.148 40.800 0.001 0.000 1.498 171 D HN 0.028 nan 8.370 nan 0.000 0.446 172 V N 0.821 120.770 119.914 0.059 0.000 2.999 172 V HA 0.616 4.738 4.120 0.004 0.000 0.307 172 V C 1.178 177.343 176.094 0.118 0.000 1.084 172 V CA 0.834 63.191 62.300 0.095 0.000 1.155 172 V CB 0.899 32.755 31.823 0.055 0.000 0.975 172 V HN 0.725 nan 8.190 nan 0.000 0.490 188 R N 1.844 122.256 120.500 -0.146 0.000 2.357 188 R HA 0.684 5.026 4.340 0.004 0.000 0.296 188 R C -1.434 174.708 176.300 -0.264 0.000 1.052 188 R CA -0.207 55.848 56.100 -0.074 0.000 0.988 188 R CB 0.823 31.085 30.300 -0.065 0.000 1.025 188 R HN 0.346 nan 8.270 nan 0.000 0.469 189 F N 0.528 120.461 119.950 -0.027 0.000 2.532 189 F HA 0.466 4.996 4.527 0.004 0.000 0.321 189 F C 0.164 175.917 175.800 -0.078 0.000 1.089 189 F CA -0.839 57.147 58.000 -0.024 0.000 0.926 189 F CB 1.992 40.991 39.000 -0.001 0.000 1.168 189 F HN 0.475 nan 8.300 nan 0.000 0.459 190 A N 2.342 125.192 122.820 0.050 0.000 2.289 190 A HA 0.730 5.052 4.320 0.004 0.000 0.298 190 A C -0.186 177.324 177.584 -0.125 0.000 1.208 190 A CA -0.170 51.775 52.037 -0.154 0.000 0.845 190 A CB 0.368 19.246 19.000 -0.204 0.000 1.125 190 A HN 0.743 nan 8.150 nan 0.000 0.517 194 A N 4.783 127.689 122.820 0.144 0.000 2.374 194 A HA 0.977 5.300 4.320 0.004 0.000 0.317 194 A C -0.766 177.078 177.584 0.434 0.000 1.094 194 A CA -0.656 51.524 52.037 0.238 0.000 0.765 194 A CB 1.872 20.916 19.000 0.074 0.000 1.268 194 A HN 0.778 nan 8.150 nan 0.000 0.438 198 A N 0.000 122.727 122.820 -0.155 0.000 2.254 198 A HA 0.000 4.322 4.320 0.004 0.000 0.244 198 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 198 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486