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 1q5r_1_G DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.447 118.760 120.200 0.013 0.000 2.555 10 E HA 0.115 4.465 4.350 0.000 0.000 0.209 10 E C 0.014 176.628 176.600 0.022 0.000 0.847 10 E CA -0.222 56.187 56.400 0.015 0.000 1.438 10 E CB -0.110 29.599 29.700 0.016 0.000 1.420 10 E HN 0.202 nan 8.360 nan 0.000 0.755 11 Q N 1.238 121.054 119.800 0.026 0.000 3.041 11 Q HA 0.249 4.589 4.340 0.000 0.000 0.372 11 Q C 0.549 176.571 176.000 0.037 0.000 1.241 11 Q CA 0.037 55.863 55.803 0.039 0.000 1.010 11 Q CB 0.501 29.263 28.738 0.040 0.000 1.467 11 Q HN 0.391 nan 8.270 nan 0.000 0.462 12 I N -0.732 119.852 120.570 0.025 0.000 3.059 12 I HA -0.131 4.039 4.170 0.000 0.000 0.270 12 I C 1.779 177.907 176.117 0.019 0.000 1.238 12 I CA 0.590 61.895 61.300 0.008 0.000 1.478 12 I CB -0.193 37.797 38.000 -0.017 0.000 1.097 12 I HN 0.192 nan 8.210 nan 0.000 0.455 13 M N 0.141 119.776 119.600 0.058 0.000 2.213 13 M HA -0.128 4.352 4.480 0.000 0.000 0.263 13 M C 2.409 178.838 176.300 0.215 0.000 1.062 13 M CA 1.450 56.839 55.300 0.147 0.000 1.105 13 M CB -1.316 31.410 32.600 0.211 0.000 1.385 13 M HN 0.190 nan 8.290 nan 0.000 0.417 14 R N 0.969 121.552 120.500 0.138 0.000 2.081 14 R HA -0.150 4.190 4.340 0.000 0.000 0.235 14 R C 1.458 177.827 176.300 0.115 0.000 1.131 14 R CA 2.067 58.243 56.100 0.128 0.000 0.960 14 R CB -0.190 30.159 30.300 0.081 0.000 0.856 14 R HN 0.313 nan 8.270 nan 0.000 0.436 15 D N -0.341 120.104 120.400 0.075 0.000 2.078 15 D HA -0.122 4.518 4.640 0.000 0.000 0.193 15 D C 1.980 178.311 176.300 0.051 0.000 0.990 15 D CA 1.619 55.647 54.000 0.046 0.000 0.827 15 D CB -0.167 40.644 40.800 0.018 0.000 0.975 15 D HN 0.203 nan 8.370 nan 0.000 0.451 16 R N 0.498 121.016 120.500 0.030 0.000 2.119 16 R HA -0.158 4.182 4.340 0.000 0.000 0.246 16 R C 2.391 178.804 176.300 0.187 0.000 1.146 16 R CA 1.428 57.522 56.100 -0.010 0.000 0.962 16 R CB -0.621 29.502 30.300 -0.295 0.000 0.863 16 R HN 0.098 nan 8.270 nan 0.000 0.442 17 S N 0.550 116.490 115.700 0.399 0.000 2.359 17 S HA -0.184 4.286 4.470 0.000 0.000 0.224 17 S C 1.886 176.509 174.600 0.039 0.000 1.035 17 S CA 1.255 59.712 58.200 0.429 0.000 1.018 17 S CB -0.070 63.390 63.200 0.433 0.000 0.876 17 S HN 0.269 nan 8.310 nan 0.000 0.448 18 E N 0.765 120.999 120.200 0.057 0.000 2.077 18 E HA -0.120 4.230 4.350 0.000 0.000 0.193 18 E C 2.157 178.723 176.600 -0.056 0.000 0.989 18 E CA 1.016 57.413 56.400 -0.004 0.000 0.800 18 E CB -0.539 29.174 29.700 0.022 0.000 0.746 18 E HN 0.565 nan 8.360 nan 0.000 0.452 19 L N 0.473 121.673 121.223 -0.038 0.000 2.043 19 L HA -0.245 4.095 4.340 0.000 0.000 0.212 19 L C 2.304 179.118 176.870 -0.094 0.000 1.075 19 L CA 1.749 56.562 54.840 -0.044 0.000 0.752 19 L CB -0.223 41.824 42.059 -0.020 0.000 0.891 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 A N -0.344 122.355 122.820 -0.201 0.000 1.854 20 A HA -0.213 4.107 4.320 0.000 0.000 0.214 20 A C 2.437 179.790 177.584 -0.385 0.000 1.192 20 A CA 1.423 53.245 52.037 -0.359 0.000 0.611 20 A CB -0.725 17.804 19.000 -0.785 0.000 0.832 20 A HN 0.447 nan 8.150 nan 0.000 0.442 21 R N 0.257 120.468 120.500 -0.482 0.000 2.103 21 R HA -0.189 4.151 4.340 0.000 0.000 0.242 21 R C 1.970 178.219 176.300 -0.085 0.000 1.142 21 R CA 2.079 58.055 56.100 -0.206 0.000 0.960 21 R CB -0.310 29.942 30.300 -0.080 0.000 0.858 21 R HN 0.560 nan 8.270 nan 0.000 0.439 22 K N -1.084 119.270 120.400 -0.076 0.000 2.097 22 K HA -0.048 4.272 4.320 0.000 0.000 0.205 22 K C 2.090 178.676 176.600 -0.023 0.000 1.050 22 K CA 1.181 57.448 56.287 -0.033 0.000 0.938 22 K CB -0.261 32.224 32.500 -0.025 0.000 0.718 22 K HN 0.344 nan 8.250 nan 0.000 0.442 23 G N 1.565 110.344 108.800 -0.034 0.000 2.418 23 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 23 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 23 G C 1.462 176.368 174.900 0.010 0.000 1.158 23 G CA 0.638 45.733 45.100 -0.007 0.000 0.771 23 G HN 0.153 nan 8.290 nan 0.000 0.545 24 I N 1.282 121.853 120.570 0.001 0.000 2.676 24 I HA -0.014 4.156 4.170 0.000 0.000 0.259 24 I C 3.146 179.274 176.117 0.019 0.000 1.194 24 I CA 0.489 61.803 61.300 0.023 0.000 1.473 24 I CB -0.109 37.913 38.000 0.037 0.000 1.096 24 I HN 0.223 nan 8.210 nan 0.000 0.443 25 A N 2.134 124.959 122.820 0.009 0.000 1.851 25 A HA -0.169 4.151 4.320 0.000 0.000 0.216 25 A C 1.685 179.277 177.584 0.013 0.000 1.195 25 A CA 1.148 53.191 52.037 0.011 0.000 0.622 25 A CB -0.578 18.425 19.000 0.005 0.000 0.831 25 A HN 0.484 nan 8.150 nan 0.000 0.444 26 R N -1.588 118.920 120.500 0.013 0.000 2.652 26 R HA 0.487 4.827 4.340 0.000 0.000 0.272 26 R C 0.582 176.896 176.300 0.022 0.000 1.162 26 R CA -0.146 55.963 56.100 0.015 0.000 1.199 26 R CB -0.311 29.997 30.300 0.014 0.000 1.166 26 R HN 1.339 nan 8.270 nan 0.000 0.597 27 G N 0.265 109.080 108.800 0.024 0.000 2.728 27 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 27 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 27 G C -0.572 174.343 174.900 0.026 0.000 1.337 27 G CA -0.546 44.573 45.100 0.032 0.000 0.861 27 G HN 0.631 nan 8.290 nan 0.000 0.597 28 R N 0.068 120.584 120.500 0.027 0.000 3.157 28 R HA 0.408 4.748 4.340 0.000 0.000 0.290 28 R C 0.928 177.234 176.300 0.011 0.000 1.050 28 R CA 0.715 56.827 56.100 0.019 0.000 1.189 28 R CB -0.615 29.700 30.300 0.024 0.000 1.179 28 R HN 0.795 nan 8.270 nan 0.000 0.536 29 S N -1.353 114.352 115.700 0.007 0.000 2.709 29 S HA 0.715 5.185 4.470 0.000 0.000 0.302 29 S C -0.744 173.857 174.600 0.001 0.000 1.127 29 S CA -0.838 57.362 58.200 0.000 0.000 0.905 29 S CB 2.283 65.484 63.200 0.002 0.000 1.151 29 S HN 0.275 nan 8.310 nan 0.000 0.510 30 V N 1.145 121.057 119.914 -0.003 0.000 2.888 30 V HA 0.610 4.730 4.120 0.000 0.000 0.309 30 V C -1.296 174.804 176.094 0.009 0.000 1.114 30 V CA -0.643 61.663 62.300 0.009 0.000 0.940 30 V CB 2.067 33.891 31.823 0.001 0.000 1.021 30 V HN 0.667 nan 8.190 nan 0.000 0.426 31 V N 3.860 123.782 119.914 0.014 0.000 2.531 31 V HA 0.622 4.742 4.120 0.000 0.000 0.301 31 V C -0.649 175.425 176.094 -0.034 0.000 1.034 31 V CA -0.590 61.709 62.300 -0.003 0.000 0.865 31 V CB 1.973 33.780 31.823 -0.026 0.000 0.995 31 V HN 0.607 nan 8.190 nan 0.000 0.424 32 V N 6.356 126.233 119.914 -0.061 0.000 2.540 32 V HA 0.738 4.858 4.120 0.000 0.000 0.302 32 V C -0.524 175.511 176.094 -0.098 0.000 1.035 32 V CA -0.536 61.638 62.300 -0.210 0.000 0.873 32 V CB 1.549 33.206 31.823 -0.276 0.000 0.992 32 V HN 0.819 nan 8.190 nan 0.000 0.428 33 L N 1.918 123.085 121.223 -0.094 0.000 2.479 33 L HA 0.874 5.214 4.340 0.000 0.000 0.255 33 L C -0.275 176.692 176.870 0.162 0.000 1.026 33 L CA -0.476 54.400 54.840 0.060 0.000 0.842 33 L CB 1.890 44.026 42.059 0.128 0.000 1.444 33 L HN 0.374 nan 8.230 nan 0.000 0.409 34 T N 1.887 116.596 114.554 0.259 0.000 2.882 34 T HA 0.802 5.152 4.350 0.000 0.000 0.287 34 T C -0.671 174.345 174.700 0.528 0.000 0.992 34 T CA 0.149 62.446 62.100 0.329 0.000 1.076 34 T CB 0.673 69.708 68.868 0.277 0.000 0.961 34 T HN 0.681 nan 8.240 nan 0.000 0.490 35 F N -0.170 119.848 119.950 0.113 0.000 3.090 35 F HA 0.560 5.087 4.527 0.000 0.000 0.324 35 F C 1.076 176.896 175.800 0.033 0.000 1.189 35 F CA -1.467 56.570 58.000 0.061 0.000 0.907 35 F CB 0.798 39.819 39.000 0.035 0.000 1.445 35 F HN 0.435 nan 8.300 nan 0.000 0.500 36 R N 0.518 121.058 120.500 0.066 0.000 2.136 36 R HA -0.188 4.152 4.340 0.000 0.000 0.242 36 R C 1.054 177.153 176.300 -0.335 0.000 1.131 36 R CA 2.933 58.986 56.100 -0.078 0.000 0.937 36 R CB -0.754 29.599 30.300 0.087 0.000 0.863 36 R HN 0.801 nan 8.270 nan 0.000 0.435 37 D N -1.633 118.368 120.400 -0.664 0.000 2.149 37 D HA 0.031 4.671 4.640 0.000 0.000 0.201 37 D C 1.212 177.130 176.300 -0.637 0.000 0.972 37 D CA 1.625 55.288 54.000 -0.562 0.000 0.835 37 D CB 0.436 41.062 40.800 -0.289 0.000 0.966 37 D HN 0.591 nan 8.370 nan 0.000 0.476 38 G N -1.021 107.117 108.800 -1.103 0.000 2.229 38 G HA2 0.144 4.104 3.960 0.000 0.000 0.089 38 G HA3 0.144 4.104 3.960 0.000 0.000 0.089 38 G C -1.258 173.439 174.900 -0.338 0.000 0.832 38 G CA -0.009 44.794 45.100 -0.496 0.000 1.234 38 G HN 0.069 nan 8.290 nan 0.000 0.466 39 V N 1.233 121.129 119.914 -0.030 0.000 2.760 39 V HA 0.723 4.843 4.120 0.000 0.000 0.309 39 V C -1.097 175.192 176.094 0.325 0.000 1.077 39 V CA -0.558 61.836 62.300 0.158 0.000 0.910 39 V CB 1.826 33.677 31.823 0.047 0.000 1.008 39 V HN 0.745 nan 8.190 nan 0.000 0.424 40 L N 4.440 125.794 121.223 0.219 0.000 2.317 40 L HA 0.729 5.069 4.340 0.000 0.000 0.281 40 L C -1.302 175.423 176.870 -0.241 0.000 1.024 40 L CA 0.105 54.982 54.840 0.061 0.000 0.810 40 L CB 1.299 43.275 42.059 -0.140 0.000 1.240 40 L HN 0.490 nan 8.230 nan 0.000 0.427 41 F N 4.948 124.933 119.950 0.058 0.000 2.403 41 F HA 0.554 5.081 4.527 0.000 0.000 0.355 41 F C -0.402 175.414 175.800 0.028 0.000 1.119 41 F CA -0.682 57.351 58.000 0.055 0.000 1.007 41 F CB 1.710 40.762 39.000 0.087 0.000 1.194 41 F HN 0.073 nan 8.300 nan 0.000 0.443 42 V N 3.314 123.304 119.914 0.126 0.000 2.407 42 V HA 0.852 4.972 4.120 0.000 0.000 0.291 42 V C -0.368 175.775 176.094 0.082 0.000 1.018 42 V CA -0.751 61.597 62.300 0.081 0.000 0.842 42 V CB 1.283 33.114 31.823 0.013 0.000 0.996 42 V HN 0.817 nan 8.190 nan 0.000 0.426 43 A N 3.527 126.404 122.820 0.096 0.000 2.422 43 A HA 0.745 5.065 4.320 0.000 0.000 0.302 43 A C -0.479 177.142 177.584 0.062 0.000 1.041 43 A CA -0.706 51.377 52.037 0.077 0.000 0.708 43 A CB 1.159 20.219 19.000 0.100 0.000 1.257 43 A HN 0.777 nan 8.150 nan 0.000 0.414 44 E N 1.812 122.036 120.200 0.041 0.000 2.265 44 E HA 0.216 4.566 4.350 0.000 0.000 0.272 44 E C -0.671 175.955 176.600 0.043 0.000 1.067 44 E CA 0.091 56.511 56.400 0.034 0.000 0.900 44 E CB 0.421 30.134 29.700 0.021 0.000 1.017 44 E HN 0.452 nan 8.360 nan 0.000 0.431 45 N N 4.550 123.275 118.700 0.043 0.000 2.616 45 N HA 0.094 4.834 4.740 0.000 0.000 0.281 45 N C -2.371 173.151 175.510 0.021 0.000 1.145 45 N CA -1.488 51.586 53.050 0.041 0.000 0.919 45 N CB 1.523 40.050 38.487 0.068 0.000 1.509 45 N HN 0.153 nan 8.380 nan 0.000 0.537 46 P HA -0.034 nan 4.420 nan 0.000 0.220 46 P C 0.664 177.952 177.300 -0.020 0.000 1.152 46 P CA 0.491 63.588 63.100 -0.005 0.000 0.812 46 P CB 0.500 32.195 31.700 -0.010 0.000 0.792 47 S N -0.289 115.386 115.700 -0.041 0.000 2.614 47 S HA 0.245 4.715 4.470 0.000 0.000 0.265 47 S C 1.066 175.615 174.600 -0.084 0.000 1.303 47 S CA 0.316 58.471 58.200 -0.075 0.000 1.000 47 S CB 0.208 63.333 63.200 -0.124 0.000 0.935 47 S HN 0.221 nan 8.310 nan 0.000 0.551 48 T N 0.446 114.941 114.554 -0.099 0.000 3.016 48 T HA 0.433 4.783 4.350 0.000 0.000 0.271 48 T C 1.256 175.862 174.700 -0.157 0.000 0.968 48 T CA 0.182 62.233 62.100 -0.080 0.000 0.891 48 T CB 0.153 69.018 68.868 -0.005 0.000 1.149 48 T HN 0.553 nan 8.240 nan 0.000 0.524 49 A N 1.643 124.345 122.820 -0.197 0.000 1.901 49 A HA 0.577 4.897 4.320 0.000 0.000 0.210 49 A C 0.830 178.220 177.584 -0.323 0.000 1.208 49 A CA 0.162 52.100 52.037 -0.166 0.000 0.644 49 A CB -0.227 18.716 19.000 -0.094 0.000 0.863 49 A HN 0.465 nan 8.150 nan 0.000 0.454 50 L N 0.792 121.800 121.223 -0.358 0.000 2.357 50 L HA 0.452 4.792 4.340 0.000 0.000 0.273 50 L C -0.174 176.462 176.870 -0.389 0.000 1.080 50 L CA -0.715 53.948 54.840 -0.295 0.000 0.803 50 L CB 0.727 42.536 42.059 -0.415 0.000 1.174 50 L HN 0.376 nan 8.230 nan 0.000 0.443 51 H N 1.006 120.239 119.070 0.272 0.000 2.855 51 H HA 0.410 4.966 4.556 0.000 0.000 0.363 51 H C -0.578 175.026 175.328 0.460 0.000 1.185 51 H CA -0.770 55.454 56.048 0.293 0.000 1.174 51 H CB 2.612 32.512 29.762 0.231 0.000 1.857 51 H HN 0.523 nan 8.280 nan 0.000 0.565 52 K N 0.286 120.972 120.400 0.477 0.000 2.481 52 K HA 0.281 4.601 4.320 0.000 0.000 0.210 52 K C -0.395 176.367 176.600 0.269 0.000 1.161 52 K CA 0.197 56.691 56.287 0.345 0.000 1.023 52 K CB 1.531 34.104 32.500 0.121 0.000 0.971 52 K HN 0.084 nan 8.250 nan 0.000 0.577 53 V N 0.730 120.821 119.914 0.296 0.000 2.735 53 V HA 0.515 4.635 4.120 0.000 0.000 0.310 53 V C -0.578 175.624 176.094 0.180 0.000 1.061 53 V CA -0.801 61.619 62.300 0.201 0.000 0.913 53 V CB 1.776 33.678 31.823 0.133 0.000 1.005 53 V HN 0.128 nan 8.190 nan 0.000 0.428 54 S N 2.082 117.822 115.700 0.068 0.000 2.587 54 S HA 0.435 4.905 4.470 0.000 0.000 0.269 54 S C -1.187 172.970 174.600 -0.740 0.000 1.154 54 S CA -0.680 57.357 58.200 -0.271 0.000 0.824 54 S CB 1.877 64.987 63.200 -0.151 0.000 1.118 54 S HN 0.952 nan 8.310 nan 0.000 0.462 55 E N 2.302 121.718 120.200 -1.305 0.000 2.344 55 E HA 0.265 4.615 4.350 0.000 0.000 0.270 55 E C 0.207 176.580 176.600 -0.379 0.000 1.021 55 E CA -0.351 55.363 56.400 -1.143 0.000 0.887 55 E CB 0.612 29.728 29.700 -0.974 0.000 0.997 55 E HN 0.663 nan 8.360 nan 0.000 0.429 56 L N 4.262 125.418 121.223 -0.110 0.000 2.189 56 L HA 0.138 4.478 4.340 0.000 0.000 0.199 56 L C 0.248 177.221 176.870 0.171 0.000 1.074 56 L CA 0.474 55.352 54.840 0.063 0.000 0.783 56 L CB 0.242 42.423 42.059 0.203 0.000 0.955 56 L HN 0.679 nan 8.230 nan 0.000 0.460 57 Y N -1.460 118.841 120.300 0.002 0.000 3.129 57 Y HA 0.123 4.673 4.550 0.000 0.000 0.266 57 Y C 0.648 176.572 175.900 0.040 0.000 2.052 57 Y CA -0.682 57.428 58.100 0.016 0.000 1.035 57 Y CB 0.090 38.575 38.460 0.041 0.000 2.140 57 Y HN -0.155 nan 8.280 nan 0.000 0.420 58 D N -0.087 120.175 120.400 -0.230 0.000 2.123 58 D HA -0.007 4.633 4.640 0.000 0.000 0.200 58 D C 0.891 177.239 176.300 0.081 0.000 0.976 58 D CA 1.454 55.372 54.000 -0.136 0.000 0.831 58 D CB 0.223 40.919 40.800 -0.172 0.000 0.974 58 D HN 0.219 nan 8.370 nan 0.000 0.469 59 R N -0.214 120.397 120.500 0.185 0.000 2.629 59 R HA 0.339 4.679 4.340 0.000 0.000 0.408 59 R C -0.270 176.173 176.300 0.238 0.000 1.057 59 R CA -0.157 56.057 56.100 0.190 0.000 1.119 59 R CB 0.727 31.124 30.300 0.161 0.000 1.403 59 R HN 0.153 nan 8.270 nan 0.000 0.576 60 L N -0.367 121.017 121.223 0.268 0.000 2.354 60 L HA 0.777 5.117 4.340 0.000 0.000 0.269 60 L C 0.345 177.392 176.870 0.295 0.000 1.005 60 L CA -1.138 53.875 54.840 0.288 0.000 0.819 60 L CB 2.299 44.522 42.059 0.274 0.000 1.311 60 L HN 0.026 nan 8.230 nan 0.000 0.423 61 G N 0.817 109.835 108.800 0.363 0.000 2.533 61 G HA2 0.695 4.655 3.960 0.000 0.000 0.304 61 G HA3 0.695 4.655 3.960 0.000 0.000 0.304 61 G C -2.134 172.968 174.900 0.336 0.000 1.263 61 G CA -0.341 44.942 45.100 0.304 0.000 0.964 61 G HN 0.359 nan 8.290 nan 0.000 0.479 62 F N 0.794 120.734 119.950 -0.016 0.000 2.569 62 F HA 0.789 5.316 4.527 0.000 0.000 0.312 62 F C -0.468 175.341 175.800 0.015 0.000 1.109 62 F CA -0.964 57.071 58.000 0.058 0.000 0.919 62 F CB 2.122 41.154 39.000 0.053 0.000 1.211 62 F HN 0.811 nan 8.300 nan 0.000 0.446 63 A N 4.047 126.566 122.820 -0.503 0.000 2.486 63 A HA 0.996 5.316 4.320 0.000 0.000 0.300 63 A C -1.739 175.403 177.584 -0.736 0.000 1.048 63 A CA -0.061 51.773 52.037 -0.339 0.000 0.696 63 A CB 1.313 20.395 19.000 0.137 0.000 1.278 63 A HN 1.786 nan 8.150 nan 0.000 0.405 64 A N 0.477 122.929 122.820 -0.614 0.000 2.602 64 A HA 0.925 5.245 4.320 0.000 0.000 0.290 64 A C -0.731 176.371 177.584 -0.802 0.000 1.114 64 A CA -0.036 51.579 52.037 -0.704 0.000 0.683 64 A CB 1.191 19.771 19.000 -0.701 0.000 1.281 64 A HN 2.347 nan 8.150 nan 0.000 0.416 65 V N -2.320 117.228 119.914 -0.610 0.000 3.114 65 V HA 1.032 5.152 4.120 0.000 0.000 0.308 65 V C 0.291 176.312 176.094 -0.122 0.000 1.168 65 V CA 0.185 62.257 62.300 -0.380 0.000 1.015 65 V CB 0.889 32.619 31.823 -0.156 0.000 1.050 65 V HN 2.888 nan 8.190 nan 0.000 0.433 66 G N 1.482 110.335 108.800 0.089 0.000 2.295 66 G HA2 -0.006 3.954 3.960 0.000 0.000 0.195 66 G HA3 -0.006 3.954 3.960 0.000 0.000 0.195 66 G C -0.702 174.404 174.900 0.342 0.000 1.269 66 G CA -0.221 45.000 45.100 0.201 0.000 1.170 66 G HN 1.166 nan 8.290 nan 0.000 0.511 67 K N 0.271 120.819 120.400 0.247 0.000 2.339 67 K HA 0.438 4.758 4.320 0.000 0.000 0.286 67 K C 1.186 177.822 176.600 0.061 0.000 1.050 67 K CA -0.253 56.117 56.287 0.137 0.000 0.956 67 K CB 0.415 32.914 32.500 -0.002 0.000 0.990 67 K HN 0.567 nan 8.250 nan 0.000 0.475 68 Y N 5.766 125.950 120.300 -0.194 0.000 2.006 68 Y HA -0.424 4.126 4.550 0.000 0.000 0.266 68 Y C 1.940 177.337 175.900 -0.838 0.000 1.133 68 Y CA 2.728 60.357 58.100 -0.785 0.000 1.098 68 Y CB -0.363 37.879 38.460 -0.364 0.000 0.969 68 Y HN 0.910 nan 8.280 nan 0.000 0.482 69 N N 0.577 119.026 118.700 -0.419 0.000 2.133 69 N HA -0.272 4.468 4.740 0.000 0.000 0.193 69 N C 1.380 176.596 175.510 -0.490 0.000 1.012 69 N CA 2.314 55.101 53.050 -0.438 0.000 0.871 69 N CB -0.862 37.525 38.487 -0.167 0.000 1.011 69 N HN 0.682 nan 8.380 nan 0.000 0.435 70 E N 0.597 120.492 120.200 -0.507 0.000 2.016 70 E HA -0.130 4.220 4.350 0.000 0.000 0.190 70 E C 2.077 178.467 176.600 -0.350 0.000 0.985 70 E CA 1.341 57.338 56.400 -0.670 0.000 0.802 70 E CB -0.545 28.518 29.700 -1.061 0.000 0.762 70 E HN 0.615 nan 8.360 nan 0.000 0.448 71 F N 2.247 122.095 119.950 -0.169 0.000 2.365 71 F HA -0.008 4.519 4.527 0.000 0.000 0.300 71 F C 2.037 177.844 175.800 0.012 0.000 1.090 71 F CA 1.134 59.150 58.000 0.026 0.000 1.408 71 F CB -0.456 38.594 39.000 0.084 0.000 1.060 71 F HN -0.073 nan 8.300 nan 0.000 0.534 72 E N 1.389 121.202 120.200 -0.645 0.000 2.047 72 E HA -0.194 4.156 4.350 0.000 0.000 0.191 72 E C 1.800 178.252 176.600 -0.247 0.000 0.987 72 E CA 1.826 57.883 56.400 -0.573 0.000 0.799 72 E CB -0.567 28.462 29.700 -1.118 0.000 0.752 72 E HN 0.333 nan 8.360 nan 0.000 0.449 73 N N 0.335 118.923 118.700 -0.187 0.000 2.036 73 N HA -0.169 4.571 4.740 0.000 0.000 0.195 73 N C 1.868 177.419 175.510 0.068 0.000 1.037 73 N CA 1.583 54.615 53.050 -0.031 0.000 0.855 73 N CB -0.491 38.035 38.487 0.064 0.000 1.033 73 N HN 0.232 nan 8.380 nan 0.000 0.423 74 L N 0.454 121.794 121.223 0.195 0.000 2.127 74 L HA -0.123 4.217 4.340 0.000 0.000 0.211 74 L C 2.619 179.627 176.870 0.231 0.000 1.089 74 L CA 0.921 55.967 54.840 0.343 0.000 0.757 74 L CB -0.308 42.030 42.059 0.465 0.000 0.899 74 L HN 0.192 nan 8.230 nan 0.000 0.434 75 R N 0.552 120.997 120.500 -0.091 0.000 2.070 75 R HA -0.147 4.193 4.340 0.000 0.000 0.233 75 R C 2.457 178.572 176.300 -0.309 0.000 1.137 75 R CA 1.579 57.274 56.100 -0.675 0.000 0.945 75 R CB -0.152 29.712 30.300 -0.727 0.000 0.845 75 R HN 0.368 nan 8.270 nan 0.000 0.430 76 R N -0.076 120.326 120.500 -0.165 0.000 2.070 76 R HA -0.088 4.252 4.340 0.000 0.000 0.233 76 R C 2.357 178.628 176.300 -0.049 0.000 1.137 76 R CA 1.349 57.389 56.100 -0.100 0.000 0.945 76 R CB -0.678 29.579 30.300 -0.072 0.000 0.845 76 R HN 0.239 nan 8.270 nan 0.000 0.430 77 A N 1.160 123.977 122.820 -0.005 0.000 1.971 77 A HA -0.199 4.122 4.320 0.000 0.000 0.222 77 A C 2.380 179.945 177.584 -0.031 0.000 1.182 77 A CA 2.145 54.183 52.037 0.003 0.000 0.649 77 A CB -1.204 17.822 19.000 0.043 0.000 0.818 77 A HN 0.535 nan 8.150 nan 0.000 0.458 78 G N -0.081 108.711 108.800 -0.014 0.000 2.424 78 G HA2 -0.067 3.893 3.960 0.000 0.000 0.214 78 G HA3 -0.067 3.893 3.960 0.000 0.000 0.214 78 G C 1.412 176.315 174.900 0.004 0.000 1.202 78 G CA 0.901 45.979 45.100 -0.036 0.000 0.793 78 G HN 0.356 nan 8.290 nan 0.000 0.534 79 I N 1.185 121.742 120.570 -0.021 0.000 2.113 79 I HA -0.206 3.965 4.170 0.000 0.000 0.242 79 I C 2.959 179.084 176.117 0.014 0.000 1.057 79 I CA 1.008 62.307 61.300 -0.003 0.000 1.314 79 I CB -1.501 36.473 38.000 -0.044 0.000 1.022 79 I HN 0.031 nan 8.210 nan 0.000 0.408 80 V N 0.587 120.501 119.914 -0.001 0.000 2.220 80 V HA -0.343 3.777 4.120 0.000 0.000 0.246 80 V C 2.615 178.712 176.094 0.005 0.000 1.049 80 V CA 2.443 64.743 62.300 0.001 0.000 1.003 80 V CB -1.088 30.735 31.823 -0.001 0.000 0.634 80 V HN 0.442 nan 8.190 nan 0.000 0.444 81 H N 0.520 119.538 119.070 -0.086 0.000 2.321 81 H HA -0.230 4.326 4.556 0.000 0.000 0.295 81 H C 2.118 177.374 175.328 -0.119 0.000 1.102 81 H CA 2.322 58.307 56.048 -0.106 0.000 1.266 81 H CB -0.395 29.270 29.762 -0.162 0.000 1.363 81 H HN 0.394 nan 8.280 nan 0.000 0.492 82 A N 0.340 123.076 122.820 -0.139 0.000 1.858 82 A HA -0.207 4.113 4.320 0.000 0.000 0.216 82 A C 2.268 179.625 177.584 -0.378 0.000 1.190 82 A CA 1.890 53.728 52.037 -0.331 0.000 0.617 82 A CB -0.676 18.176 19.000 -0.246 0.000 0.827 82 A HN 0.542 nan 8.150 nan 0.000 0.443 83 D N -0.798 119.546 120.400 -0.093 0.000 2.116 83 D HA -0.162 4.478 4.640 0.000 0.000 0.193 83 D C 1.984 178.290 176.300 0.012 0.000 0.998 83 D CA 1.247 55.288 54.000 0.068 0.000 0.836 83 D CB -0.298 40.551 40.800 0.083 0.000 0.951 83 D HN 0.203 nan 8.370 nan 0.000 0.449 84 M N 0.357 119.923 119.600 -0.057 0.000 2.073 84 M HA -0.165 4.315 4.480 0.000 0.000 0.258 84 M C 2.230 178.510 176.300 -0.032 0.000 1.070 84 M CA 1.465 56.744 55.300 -0.036 0.000 1.103 84 M CB -0.749 31.797 32.600 -0.091 0.000 1.321 84 M HN -0.023 nan 8.290 nan 0.000 0.405 85 R N -0.971 119.442 120.500 -0.145 0.000 2.081 85 R HA -0.121 4.219 4.340 0.000 0.000 0.235 85 R C 2.281 178.624 176.300 0.073 0.000 1.131 85 R CA 1.475 57.557 56.100 -0.031 0.000 0.960 85 R CB -0.837 29.352 30.300 -0.186 0.000 0.856 85 R HN 0.566 nan 8.270 nan 0.000 0.436 86 G N -0.195 108.590 108.800 -0.026 0.000 2.421 86 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 86 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 86 G C 1.201 176.201 174.900 0.166 0.000 1.171 86 G CA 0.742 45.906 45.100 0.108 0.000 0.775 86 G HN 0.322 nan 8.290 nan 0.000 0.543 87 Y N 2.114 122.426 120.300 0.020 0.000 2.114 87 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 87 Y C 3.118 178.976 175.900 -0.070 0.000 1.143 87 Y CA 1.798 59.891 58.100 -0.010 0.000 1.135 87 Y CB -0.404 38.039 38.460 -0.028 0.000 0.980 87 Y HN 0.222 nan 8.280 nan 0.000 0.499 88 S N -0.853 114.764 115.700 -0.139 0.000 2.419 88 S HA -0.118 4.352 4.470 0.000 0.000 0.233 88 S C 0.609 174.851 174.600 -0.597 0.000 1.016 88 S CA 1.548 59.483 58.200 -0.442 0.000 0.974 88 S CB -0.276 62.612 63.200 -0.520 0.000 0.786 88 S HN 0.544 nan 8.310 nan 0.000 0.492 89 Y N -0.045 120.197 120.300 -0.096 0.000 2.725 89 Y HA 0.517 5.067 4.550 0.000 0.000 0.112 89 Y C -0.066 175.801 175.900 -0.056 0.000 0.888 89 Y CA -0.870 57.184 58.100 -0.076 0.000 1.840 89 Y CB 0.311 38.734 38.460 -0.061 0.000 1.177 89 Y HN -0.016 nan 8.280 nan 0.000 0.263 90 D N -1.227 119.293 120.400 0.200 0.000 2.753 90 D HA 0.320 4.960 4.640 0.000 0.000 0.224 90 D C 0.073 176.456 176.300 0.138 0.000 1.213 90 D CA -0.536 53.534 54.000 0.118 0.000 0.833 90 D CB 1.658 42.508 40.800 0.084 0.000 1.607 90 D HN 0.192 nan 8.370 nan 0.000 0.463 91 R N 1.218 121.821 120.500 0.171 0.000 2.170 91 R HA -0.117 4.223 4.340 0.000 0.000 0.242 91 R C 1.475 177.915 176.300 0.233 0.000 1.145 91 R CA 1.101 57.374 56.100 0.289 0.000 0.984 91 R CB 0.003 30.456 30.300 0.254 0.000 0.869 91 R HN 0.276 nan 8.270 nan 0.000 0.455 92 R N 0.421 121.000 120.500 0.132 0.000 2.316 92 R HA -0.036 4.304 4.340 0.000 0.000 0.202 92 R C 0.940 177.269 176.300 0.049 0.000 1.029 92 R CA 0.810 56.966 56.100 0.093 0.000 1.018 92 R CB 0.171 30.508 30.300 0.061 0.000 0.888 92 R HN 0.274 nan 8.270 nan 0.000 0.471 93 D N -0.240 120.174 120.400 0.023 0.000 2.339 93 D HA 0.001 4.641 4.640 0.000 0.000 0.217 93 D C -0.259 175.987 176.300 -0.090 0.000 1.050 93 D CA 0.342 54.306 54.000 -0.060 0.000 0.856 93 D CB 0.592 41.309 40.800 -0.139 0.000 0.922 93 D HN -0.037 nan 8.370 nan 0.000 0.518 94 V N 2.313 122.187 119.914 -0.067 0.000 2.470 94 V HA 0.121 4.241 4.120 0.000 0.000 0.276 94 V C 0.770 176.834 176.094 -0.050 0.000 1.040 94 V CA 0.154 62.359 62.300 -0.158 0.000 1.008 94 V CB 0.888 32.452 31.823 -0.433 0.000 0.990 94 V HN 0.146 nan 8.190 nan 0.000 0.477 95 T N 1.456 115.976 114.554 -0.056 0.000 2.907 95 T HA 0.570 4.920 4.350 0.000 0.000 0.292 95 T C 1.186 175.890 174.700 0.007 0.000 1.043 95 T CA -0.023 62.078 62.100 0.002 0.000 1.003 95 T CB 1.907 70.770 68.868 -0.009 0.000 1.084 95 T HN 0.588 nan 8.240 nan 0.000 0.483 96 G N 1.276 110.115 108.800 0.065 0.000 2.421 96 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 96 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 96 G C 1.450 176.244 174.900 -0.177 0.000 1.171 96 G CA 0.987 46.122 45.100 0.058 0.000 0.775 96 G HN 0.887 nan 8.290 nan 0.000 0.543 97 R N 0.843 121.231 120.500 -0.187 0.000 2.119 97 R HA -0.133 4.207 4.340 0.000 0.000 0.246 97 R C 2.636 178.775 176.300 -0.268 0.000 1.146 97 R CA 2.334 58.214 56.100 -0.367 0.000 0.962 97 R CB -0.671 29.585 30.300 -0.074 0.000 0.863 97 R HN 0.312 nan 8.270 nan 0.000 0.442 98 S N 0.276 115.895 115.700 -0.135 0.000 2.343 98 S HA -0.115 4.355 4.470 0.000 0.000 0.219 98 S C 1.776 176.326 174.600 -0.084 0.000 1.033 98 S CA 1.516 59.669 58.200 -0.079 0.000 1.014 98 S CB -0.363 62.815 63.200 -0.038 0.000 0.915 98 S HN 0.207 nan 8.310 nan 0.000 0.435 99 L N 1.685 122.871 121.223 -0.061 0.000 2.079 99 L HA -0.096 4.244 4.340 0.000 0.000 0.210 99 L C 2.583 179.409 176.870 -0.073 0.000 1.081 99 L CA 1.534 56.322 54.840 -0.086 0.000 0.752 99 L CB -1.005 41.068 42.059 0.024 0.000 0.896 99 L HN 0.301 nan 8.230 nan 0.000 0.433 100 A N -0.238 122.511 122.820 -0.120 0.000 1.851 100 A HA -0.261 4.059 4.320 0.000 0.000 0.216 100 A C 2.247 179.784 177.584 -0.079 0.000 1.195 100 A CA 2.086 54.045 52.037 -0.131 0.000 0.622 100 A CB -0.789 17.802 19.000 -0.681 0.000 0.831 100 A HN 0.480 nan 8.150 nan 0.000 0.444 101 N N 0.222 118.828 118.700 -0.157 0.000 2.094 101 N HA -0.202 4.538 4.740 0.000 0.000 0.191 101 N C 1.971 177.427 175.510 -0.091 0.000 1.023 101 N CA 1.669 54.661 53.050 -0.098 0.000 0.857 101 N CB -0.541 37.888 38.487 -0.096 0.000 1.013 101 N HN 0.488 nan 8.380 nan 0.000 0.426 102 A N 0.633 123.356 122.820 -0.162 0.000 1.859 102 A HA -0.200 4.120 4.320 0.000 0.000 0.217 102 A C 2.092 179.566 177.584 -0.182 0.000 1.198 102 A CA 1.397 53.265 52.037 -0.282 0.000 0.629 102 A CB -1.308 17.344 19.000 -0.580 0.000 0.830 102 A HN 0.426 nan 8.150 nan 0.000 0.446 103 Y N -0.270 119.979 120.300 -0.085 0.000 2.128 103 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 103 Y C 3.005 178.889 175.900 -0.027 0.000 1.154 103 Y CA 0.951 59.037 58.100 -0.023 0.000 1.149 103 Y CB -0.319 38.160 38.460 0.032 0.000 0.976 103 Y HN 0.388 nan 8.280 nan 0.000 0.505 104 A N -0.105 122.792 122.820 0.128 0.000 1.892 104 A HA -0.338 3.982 4.320 0.000 0.000 0.218 104 A C 2.135 179.729 177.584 0.018 0.000 1.188 104 A CA 2.160 54.224 52.037 0.045 0.000 0.631 104 A CB -0.895 18.110 19.000 0.009 0.000 0.822 104 A HN 0.573 nan 8.150 nan 0.000 0.447 105 Q N -1.028 118.770 119.800 -0.004 0.000 2.079 105 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 105 Q C 2.120 178.116 176.000 -0.007 0.000 0.974 105 Q CA 2.045 57.837 55.803 -0.018 0.000 0.840 105 Q CB -0.235 28.475 28.738 -0.046 0.000 0.898 105 Q HN 0.678 nan 8.270 nan 0.000 0.430 106 T N 1.577 116.130 114.554 -0.001 0.000 2.674 106 T HA -0.146 4.204 4.350 0.000 0.000 0.265 106 T C 1.892 176.603 174.700 0.017 0.000 1.039 106 T CA 1.220 63.321 62.100 0.002 0.000 1.150 106 T CB -0.342 68.543 68.868 0.029 0.000 0.864 106 T HN 0.227 nan 8.240 nan 0.000 0.427 107 L N 0.764 122.029 121.223 0.069 0.000 2.042 107 L HA -0.055 4.285 4.340 0.000 0.000 0.210 107 L C 3.010 179.932 176.870 0.088 0.000 1.076 107 L CA 1.367 56.255 54.840 0.080 0.000 0.749 107 L CB -0.975 41.147 42.059 0.105 0.000 0.893 107 L HN 0.408 nan 8.230 nan 0.000 0.432 108 G N -1.025 107.805 108.800 0.050 0.000 2.440 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 108 G C 1.552 176.517 174.900 0.107 0.000 1.154 108 G CA 1.347 46.486 45.100 0.064 0.000 0.767 108 G HN 0.313 nan 8.290 nan 0.000 0.552 109 T N 1.326 115.910 114.554 0.051 0.000 2.770 109 T HA 0.014 4.364 4.350 0.000 0.000 0.263 109 T C 2.414 177.127 174.700 0.021 0.000 1.039 109 T CA 0.863 62.980 62.100 0.029 0.000 1.142 109 T CB -0.145 68.719 68.868 -0.007 0.000 0.868 109 T HN 0.254 nan 8.240 nan 0.000 0.435 110 I N 0.485 121.045 120.570 -0.016 0.000 2.208 110 I HA -0.179 3.991 4.170 0.000 0.000 0.245 110 I C 2.176 178.309 176.117 0.027 0.000 1.097 110 I CA 1.464 62.713 61.300 -0.085 0.000 1.363 110 I CB -0.464 37.365 38.000 -0.285 0.000 1.051 110 I HN 0.124 nan 8.210 nan 0.000 0.413 111 F N 1.763 121.707 119.950 -0.009 0.000 2.095 111 F HA -0.251 4.276 4.527 0.000 0.000 0.298 111 F C 2.588 178.410 175.800 0.037 0.000 1.104 111 F CA 2.128 60.160 58.000 0.053 0.000 1.232 111 F CB -0.504 38.546 39.000 0.083 0.000 0.987 111 F HN -0.049 nan 8.300 nan 0.000 0.475 112 T N -0.699 113.915 114.554 0.099 0.000 2.857 112 T HA -0.100 4.250 4.350 0.000 0.000 0.266 112 T C 1.620 176.292 174.700 -0.047 0.000 1.048 112 T CA 1.779 63.888 62.100 0.015 0.000 1.139 112 T CB -0.101 68.814 68.868 0.080 0.000 0.874 112 T HN 0.313 nan 8.240 nan 0.000 0.455 113 E N -0.025 120.154 120.200 -0.036 0.000 2.256 113 E HA 0.167 4.517 4.350 0.000 0.000 0.198 113 E C 0.816 177.385 176.600 -0.050 0.000 0.908 113 E CA -0.206 56.169 56.400 -0.041 0.000 0.915 113 E CB 0.181 29.866 29.700 -0.026 0.000 0.890 113 E HN 0.168 nan 8.360 nan 0.000 0.484 114 Q N 1.861 121.628 119.800 -0.055 0.000 2.414 114 Q HA -0.055 4.285 4.340 0.000 0.000 0.288 114 Q C -1.617 174.358 176.000 -0.042 0.000 1.086 114 Q CA -0.380 55.397 55.803 -0.044 0.000 0.943 114 Q CB 0.551 29.258 28.738 -0.052 0.000 1.282 114 Q HN -0.041 nan 8.270 nan 0.000 0.438 115 P HA -0.168 nan 4.420 nan 0.000 0.215 115 P C -0.535 176.751 177.300 -0.024 0.000 1.157 115 P CA 1.479 64.567 63.100 -0.020 0.000 0.863 115 P CB 0.249 31.948 31.700 -0.002 0.000 0.787 116 K N 0.683 121.091 120.400 0.013 0.000 2.292 116 K HA 0.354 4.674 4.320 0.000 0.000 0.257 116 K C -2.474 174.172 176.600 0.077 0.000 0.940 116 K CA -2.726 53.577 56.287 0.026 0.000 0.811 116 K CB 2.051 34.582 32.500 0.051 0.000 1.120 116 K HN -0.118 nan 8.250 nan 0.000 0.428 117 P HA -0.047 nan 4.420 nan 0.000 0.271 117 P C -0.926 176.588 177.300 0.357 0.000 1.233 117 P CA -0.177 63.023 63.100 0.165 0.000 0.789 117 P CB 0.377 32.155 31.700 0.130 0.000 0.951 118 Y N 0.520 120.945 120.300 0.207 0.000 2.436 118 Y HA 0.092 4.643 4.550 0.000 0.000 0.343 118 Y C 1.207 177.222 175.900 0.192 0.000 1.008 118 Y CA -0.371 57.836 58.100 0.178 0.000 1.241 118 Y CB -0.024 38.548 38.460 0.186 0.000 1.153 118 Y HN 0.365 nan 8.280 nan 0.000 0.521 119 E N 3.495 123.804 120.200 0.181 0.000 2.222 119 E HA 0.261 4.611 4.350 0.000 0.000 0.312 119 E C -0.854 175.836 176.600 0.150 0.000 1.263 119 E CA -0.067 56.400 56.400 0.113 0.000 1.356 119 E CB 0.036 29.766 29.700 0.050 0.000 1.180 119 E HN 0.200 nan 8.360 nan 0.000 0.494 120 V N 1.102 121.154 119.914 0.230 0.000 3.007 120 V HA 0.405 4.525 4.120 0.000 0.000 0.311 120 V C -0.484 175.718 176.094 0.178 0.000 1.120 120 V CA -0.937 61.492 62.300 0.214 0.000 0.980 120 V CB 2.540 34.526 31.823 0.272 0.000 1.033 120 V HN 0.334 nan 8.190 nan 0.000 0.429 121 E N 1.883 122.118 120.200 0.059 0.000 2.290 121 E HA 0.700 5.050 4.350 0.000 0.000 0.274 121 E C -1.854 174.663 176.600 -0.138 0.000 0.889 121 E CA -0.447 55.950 56.400 -0.004 0.000 0.760 121 E CB 2.015 31.719 29.700 0.007 0.000 1.206 121 E HN 0.629 nan 8.360 nan 0.000 0.419 122 I N 2.593 123.055 120.570 -0.179 0.000 2.646 122 I HA 0.473 4.643 4.170 0.000 0.000 0.299 122 I C -0.833 175.121 176.117 -0.272 0.000 1.036 122 I CA -1.116 59.971 61.300 -0.355 0.000 1.074 122 I CB 2.033 39.746 38.000 -0.478 0.000 1.258 122 I HN 0.535 nan 8.210 nan 0.000 0.430 123 C N 5.862 124.959 119.300 -0.337 0.000 2.364 123 C HA 0.692 5.152 4.460 0.000 0.000 0.324 123 C C -0.579 174.395 174.990 -0.028 0.000 1.234 123 C CA -0.289 58.658 59.018 -0.119 0.000 1.417 123 C CB 0.709 28.418 27.740 -0.051 0.000 2.101 123 C HN 0.524 nan 8.230 nan 0.000 0.466 124 V N 5.925 125.921 119.914 0.137 0.000 2.370 124 V HA 0.738 4.858 4.120 0.000 0.000 0.283 124 V C 0.520 176.813 176.094 0.332 0.000 1.023 124 V CA -0.099 62.364 62.300 0.272 0.000 0.857 124 V CB 1.333 33.332 31.823 0.294 0.000 0.985 124 V HN 1.083 nan 8.190 nan 0.000 0.443 125 A N 4.441 127.492 122.820 0.384 0.000 2.318 125 A HA 0.793 5.114 4.320 0.000 0.000 0.317 125 A C -0.416 177.369 177.584 0.334 0.000 1.159 125 A CA -0.551 51.700 52.037 0.356 0.000 0.799 125 A CB 1.099 20.366 19.000 0.444 0.000 1.194 125 A HN 0.847 nan 8.150 nan 0.000 0.479 126 E N 1.298 121.654 120.200 0.261 0.000 2.244 126 E HA 0.671 5.021 4.350 0.000 0.000 0.266 126 E C -1.836 174.863 176.600 0.164 0.000 0.914 126 E CA -0.684 55.850 56.400 0.223 0.000 0.794 126 E CB 2.169 32.000 29.700 0.219 0.000 1.210 126 E HN 0.653 nan 8.360 nan 0.000 0.414 127 V N 3.451 123.451 119.914 0.144 0.000 2.655 127 V HA 0.553 4.673 4.120 0.000 0.000 0.301 127 V C 0.106 176.247 176.094 0.079 0.000 1.082 127 V CA 0.070 62.427 62.300 0.095 0.000 0.899 127 V CB 1.184 33.059 31.823 0.087 0.000 1.014 127 V HN 0.870 nan 8.190 nan 0.000 0.429 128 G N 5.472 114.306 108.800 0.056 0.000 2.905 128 G HA2 0.033 3.993 3.960 0.000 0.000 0.233 128 G HA3 0.033 3.993 3.960 0.000 0.000 0.233 128 G C 0.082 175.009 174.900 0.045 0.000 1.243 128 G CA -0.021 45.108 45.100 0.048 0.000 0.856 128 G HN 0.953 nan 8.290 nan 0.000 0.594 129 R N -0.589 119.937 120.500 0.043 0.000 2.738 129 R HA 0.205 4.545 4.340 0.000 0.000 0.268 129 R C 1.904 178.220 176.300 0.026 0.000 1.062 129 R CA -0.056 56.068 56.100 0.039 0.000 1.158 129 R CB 0.526 30.848 30.300 0.038 0.000 1.046 129 R HN 0.301 nan 8.270 nan 0.000 0.493 130 V N 1.563 121.492 119.914 0.024 0.000 2.251 130 V HA -0.370 3.750 4.120 0.000 0.000 0.259 130 V C 1.985 178.086 176.094 0.011 0.000 1.078 130 V CA 2.416 64.725 62.300 0.016 0.000 1.072 130 V CB -1.322 30.510 31.823 0.016 0.000 0.681 130 V HN 1.068 nan 8.190 nan 0.000 0.454 131 G N -1.338 107.470 108.800 0.012 0.000 2.456 131 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 131 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 131 G C 0.930 175.836 174.900 0.009 0.000 1.215 131 G CA 0.756 45.862 45.100 0.009 0.000 0.805 131 G HN 0.579 nan 8.290 nan 0.000 0.537 132 S N 1.898 117.606 115.700 0.012 0.000 2.952 132 S HA -0.006 4.464 4.470 0.000 0.000 0.351 132 S C -0.659 173.947 174.600 0.009 0.000 1.211 132 S CA 0.169 58.377 58.200 0.012 0.000 1.002 132 S CB 0.824 64.035 63.200 0.018 0.000 0.702 132 S HN 0.274 nan 8.310 nan 0.000 0.495 133 P HA 0.091 nan 4.420 nan 0.000 0.249 133 P C -0.047 177.256 177.300 0.006 0.000 1.229 133 P CA -0.080 63.023 63.100 0.004 0.000 0.788 133 P CB 0.120 31.823 31.700 0.004 0.000 1.072 134 K N 2.032 122.439 120.400 0.011 0.000 2.485 134 K HA 0.272 4.592 4.320 0.000 0.000 0.277 134 K C -0.176 176.432 176.600 0.013 0.000 0.990 134 K CA -0.029 56.266 56.287 0.014 0.000 0.994 134 K CB -0.171 32.340 32.500 0.020 0.000 0.906 134 K HN 0.003 nan 8.250 nan 0.000 0.488 135 A N 6.449 129.278 122.820 0.015 0.000 2.327 135 A HA 0.426 4.746 4.320 0.000 0.000 0.283 135 A C -2.091 175.505 177.584 0.020 0.000 1.127 135 A CA -1.454 50.593 52.037 0.017 0.000 0.810 135 A CB -0.360 18.658 19.000 0.030 0.000 1.066 135 A HN 0.796 nan 8.150 nan 0.000 0.492 136 P HA 0.057 nan 4.420 nan 0.000 0.269 136 P C -0.690 176.619 177.300 0.014 0.000 1.205 136 P CA 0.300 63.417 63.100 0.029 0.000 0.780 136 P CB 0.477 32.191 31.700 0.023 0.000 0.858 137 Q N 0.609 120.421 119.800 0.020 0.000 2.397 137 Q HA 0.653 4.993 4.340 0.000 0.000 0.275 137 Q C -1.797 174.171 176.000 -0.053 0.000 1.090 137 Q CA -0.669 55.103 55.803 -0.052 0.000 0.809 137 Q CB 1.335 30.057 28.738 -0.026 0.000 1.362 137 Q HN 0.227 nan 8.270 nan 0.000 0.431 138 L N 2.578 123.673 121.223 -0.215 0.000 2.354 138 L HA 0.639 4.979 4.340 0.000 0.000 0.264 138 L C -1.493 175.160 176.870 -0.362 0.000 1.008 138 L CA -0.426 54.321 54.840 -0.155 0.000 0.819 138 L CB 2.029 44.002 42.059 -0.143 0.000 1.339 138 L HN 0.719 nan 8.230 nan 0.000 0.420 139 Y N 0.865 121.160 120.300 -0.009 0.000 2.504 139 Y HA 0.664 5.214 4.550 0.000 0.000 0.344 139 Y C -0.375 175.504 175.900 -0.035 0.000 1.023 139 Y CA -0.745 57.346 58.100 -0.016 0.000 1.020 139 Y CB 2.295 40.770 38.460 0.026 0.000 1.282 139 Y HN 0.375 nan 8.280 nan 0.000 0.454 140 R N 2.859 123.421 120.500 0.102 0.000 2.561 140 R HA 0.747 5.087 4.340 0.000 0.000 0.297 140 R C -2.097 174.209 176.300 0.009 0.000 0.969 140 R CA -0.765 55.343 56.100 0.014 0.000 0.879 140 R CB 1.162 31.438 30.300 -0.040 0.000 1.178 140 R HN 0.674 nan 8.270 nan 0.000 0.445 141 I N 2.590 123.143 120.570 -0.028 0.000 2.465 141 I HA 0.327 4.497 4.170 0.000 0.000 0.291 141 I C 0.330 176.404 176.117 -0.071 0.000 1.014 141 I CA -0.450 60.828 61.300 -0.037 0.000 1.093 141 I CB 2.135 40.131 38.000 -0.006 0.000 1.267 141 I HN 0.613 nan 8.210 nan 0.000 0.431 142 T N 0.881 115.361 114.554 -0.123 0.000 2.952 142 T HA 0.351 4.701 4.350 0.000 0.000 0.286 142 T C 1.110 175.672 174.700 -0.229 0.000 1.024 142 T CA -0.519 61.469 62.100 -0.186 0.000 1.029 142 T CB 0.719 69.370 68.868 -0.361 0.000 1.094 142 T HN 0.627 nan 8.240 nan 0.000 0.515 143 Y N 0.689 120.972 120.300 -0.027 0.000 2.332 143 Y HA -0.174 4.376 4.550 0.000 0.000 0.283 143 Y C 1.543 177.350 175.900 -0.155 0.000 1.186 143 Y CA 1.594 59.705 58.100 0.019 0.000 1.266 143 Y CB -1.021 37.497 38.460 0.095 0.000 0.973 143 Y HN 0.689 nan 8.280 nan 0.000 0.548 144 D N -0.536 119.325 120.400 -0.898 0.000 2.369 144 D HA 0.165 4.805 4.640 0.000 0.000 0.211 144 D C 1.465 177.499 176.300 -0.443 0.000 1.077 144 D CA 0.491 53.880 54.000 -1.018 0.000 0.842 144 D CB 0.011 40.059 40.800 -1.253 0.000 0.947 144 D HN 0.526 nan 8.370 nan 0.000 0.509 145 G N -0.012 108.615 108.800 -0.289 0.000 2.356 145 G HA2 -0.153 3.807 3.960 0.000 0.000 0.233 145 G HA3 -0.153 3.807 3.960 0.000 0.000 0.233 145 G C -0.288 174.526 174.900 -0.144 0.000 1.105 145 G CA 0.019 45.036 45.100 -0.139 0.000 0.861 145 G HN 0.353 nan 8.290 nan 0.000 0.493 146 S N -0.378 115.213 115.700 -0.182 0.000 2.532 146 S HA 0.871 5.341 4.470 0.000 0.000 0.301 146 S C 0.256 174.804 174.600 -0.086 0.000 1.083 146 S CA -0.286 57.830 58.200 -0.141 0.000 1.025 146 S CB 1.895 64.980 63.200 -0.192 0.000 1.056 146 S HN 1.168 nan 8.310 nan 0.000 0.494 147 I N -0.443 120.101 120.570 -0.043 0.000 2.769 147 I HA 0.914 5.084 4.170 0.000 0.000 0.298 147 I C -0.947 175.177 176.117 0.011 0.000 1.128 147 I CA -1.334 59.972 61.300 0.009 0.000 1.031 147 I CB 1.974 40.017 38.000 0.071 0.000 1.235 147 I HN 0.474 nan 8.210 nan 0.000 0.423 148 V N 0.294 120.218 119.914 0.016 0.000 3.078 148 V HA 0.635 4.755 4.120 0.000 0.000 0.311 148 V C -1.452 174.593 176.094 -0.082 0.000 1.138 148 V CA -0.523 61.754 62.300 -0.039 0.000 1.007 148 V CB 2.115 33.887 31.823 -0.085 0.000 1.045 148 V HN 0.881 nan 8.190 nan 0.000 0.432 149 D N 0.616 120.908 120.400 -0.179 0.000 2.479 149 D HA 0.378 5.018 4.640 0.000 0.000 0.247 149 D C -0.341 175.748 176.300 -0.351 0.000 1.119 149 D CA -0.216 53.555 54.000 -0.381 0.000 0.922 149 D CB 1.677 42.239 40.800 -0.397 0.000 1.014 149 D HN 0.645 nan 8.370 nan 0.000 0.510 150 E N 0.768 120.762 120.200 -0.343 0.000 2.313 150 E HA 0.117 4.467 4.350 0.000 0.000 0.276 150 E C 0.657 177.048 176.600 -0.348 0.000 1.031 150 E CA -0.015 56.170 56.400 -0.359 0.000 0.857 150 E CB 1.317 30.797 29.700 -0.368 0.000 1.040 150 E HN 0.288 nan 8.360 nan 0.000 0.408 151 Q N 1.746 121.315 119.800 -0.385 0.000 2.281 151 Q HA 0.098 4.438 4.340 0.000 0.000 0.215 151 Q C 0.487 176.412 176.000 -0.126 0.000 0.867 151 Q CA 0.224 55.862 55.803 -0.274 0.000 0.940 151 Q CB 0.587 29.151 28.738 -0.291 0.000 1.111 151 Q HN 0.679 nan 8.270 nan 0.000 0.513 152 H N -1.030 117.846 119.070 -0.323 0.000 2.317 152 H HA 0.182 4.738 4.556 0.000 0.000 0.291 152 H C -0.101 174.936 175.328 -0.485 0.000 0.999 152 H CA 0.046 55.795 56.048 -0.498 0.000 1.336 152 H CB 0.899 30.239 29.762 -0.702 0.000 1.485 152 H HN 0.060 nan 8.280 nan 0.000 0.597 153 F N -0.869 118.895 119.950 -0.309 0.000 2.713 153 F HA 0.636 5.163 4.527 0.000 0.000 0.311 153 F C -1.990 173.704 175.800 -0.177 0.000 1.141 153 F CA -1.331 56.514 58.000 -0.258 0.000 0.939 153 F CB 1.244 40.062 39.000 -0.303 0.000 1.325 153 F HN -0.281 nan 8.300 nan 0.000 0.453 154 V N 2.164 122.115 119.914 0.061 0.000 2.686 154 V HA 0.718 4.838 4.120 0.000 0.000 0.306 154 V C -1.048 175.105 176.094 0.099 0.000 1.065 154 V CA -0.778 61.523 62.300 0.002 0.000 0.894 154 V CB 1.853 33.634 31.823 -0.070 0.000 1.004 154 V HN 0.837 nan 8.190 nan 0.000 0.424 155 V N 6.079 126.051 119.914 0.097 0.000 2.680 155 V HA 0.775 4.895 4.120 0.000 0.000 0.309 155 V C -0.255 175.854 176.094 0.024 0.000 1.052 155 V CA -0.437 61.906 62.300 0.072 0.000 0.908 155 V CB 1.790 33.673 31.823 0.100 0.000 1.001 155 V HN 0.985 nan 8.190 nan 0.000 0.431 156 M N 2.315 121.919 119.600 0.007 0.000 2.562 156 M HA 0.839 5.319 4.480 0.000 0.000 0.281 156 M C -0.366 175.928 176.300 -0.010 0.000 1.195 156 M CA -0.349 54.948 55.300 -0.006 0.000 0.888 156 M CB 2.217 34.798 32.600 -0.031 0.000 1.731 156 M HN 1.314 nan 8.290 nan 0.000 0.493 157 G N 0.347 109.145 108.800 -0.003 0.000 2.788 157 G HA2 0.452 4.412 3.960 0.000 0.000 0.686 157 G HA3 0.452 4.412 3.960 0.000 0.000 0.686 157 G C 0.123 175.027 174.900 0.008 0.000 1.147 157 G CA -0.052 45.047 45.100 -0.002 0.000 0.755 157 G HN 2.632 nan 8.290 nan 0.000 0.634 158 G N 0.397 109.204 108.800 0.013 0.000 2.574 158 G HA2 0.264 4.224 3.960 0.000 0.000 0.282 158 G HA3 0.264 4.224 3.960 0.000 0.000 0.282 158 G C 0.763 175.671 174.900 0.014 0.000 1.257 158 G CA 1.233 46.341 45.100 0.013 0.000 0.956 158 G HN 2.766 nan 8.290 nan 0.000 0.560 159 T N -2.111 112.450 114.554 0.012 0.000 2.727 159 T HA 0.551 4.901 4.350 0.000 0.000 0.298 159 T C 1.509 176.217 174.700 0.012 0.000 0.942 159 T CA 0.794 62.902 62.100 0.012 0.000 0.997 159 T CB 1.171 70.044 68.868 0.009 0.000 0.917 159 T HN 1.576 nan 8.240 nan 0.000 0.487 160 T N 0.846 115.411 114.554 0.017 0.000 2.894 160 T HA -0.006 4.344 4.350 0.000 0.000 0.258 160 T C 1.487 176.200 174.700 0.022 0.000 1.043 160 T CA 0.403 62.515 62.100 0.021 0.000 1.141 160 T CB -0.457 68.427 68.868 0.028 0.000 0.873 160 T HN 0.655 nan 8.240 nan 0.000 0.449 161 E N 2.356 122.569 120.200 0.021 0.000 2.181 161 E HA -0.204 4.146 4.350 0.000 0.000 0.225 161 E C -0.339 176.270 176.600 0.015 0.000 1.073 161 E CA 2.216 58.628 56.400 0.021 0.000 0.916 161 E CB -1.270 28.440 29.700 0.016 0.000 0.793 161 E HN 0.533 nan 8.360 nan 0.000 0.472 162 P HA -0.131 nan 4.420 nan 0.000 0.215 162 P C 1.642 178.936 177.300 -0.010 0.000 1.157 162 P CA 1.447 64.546 63.100 -0.001 0.000 0.859 162 P CB -0.158 31.540 31.700 -0.004 0.000 0.786 163 I N 0.019 120.582 120.570 -0.012 0.000 2.286 163 I HA -0.216 3.954 4.170 0.000 0.000 0.248 163 I C 2.695 178.789 176.117 -0.037 0.000 1.115 163 I CA 1.309 62.591 61.300 -0.030 0.000 1.392 163 I CB -0.963 37.024 38.000 -0.021 0.000 1.065 163 I HN -0.084 nan 8.210 nan 0.000 0.418 164 A N 1.500 124.327 122.820 0.012 0.000 1.851 164 A HA -0.267 4.053 4.320 0.000 0.000 0.216 164 A C 2.520 180.128 177.584 0.040 0.000 1.195 164 A CA 2.986 55.065 52.037 0.070 0.000 0.622 164 A CB -1.405 17.651 19.000 0.093 0.000 0.831 164 A HN 0.513 nan 8.150 nan 0.000 0.444 165 T N -1.556 113.014 114.554 0.026 0.000 2.746 165 T HA -0.025 4.325 4.350 0.000 0.000 0.267 165 T C 1.974 176.657 174.700 -0.029 0.000 1.039 165 T CA 1.923 64.034 62.100 0.018 0.000 1.142 165 T CB -0.858 68.019 68.868 0.016 0.000 0.866 165 T HN 0.744 nan 8.240 nan 0.000 0.444 166 A N 1.630 124.417 122.820 -0.054 0.000 1.986 166 A HA -0.054 4.266 4.320 0.000 0.000 0.220 166 A C 2.465 179.964 177.584 -0.142 0.000 1.171 166 A CA 1.915 53.905 52.037 -0.079 0.000 0.640 166 A CB -0.674 18.281 19.000 -0.076 0.000 0.811 166 A HN 0.474 nan 8.150 nan 0.000 0.451 167 M N -1.897 117.555 119.600 -0.246 0.000 2.299 167 M HA 0.059 4.539 4.480 0.000 0.000 0.264 167 M C 2.163 178.228 176.300 -0.390 0.000 1.095 167 M CA 1.062 56.050 55.300 -0.521 0.000 1.165 167 M CB -1.061 30.861 32.600 -1.130 0.000 1.349 167 M HN 0.522 nan 8.290 nan 0.000 0.446 168 R N 1.177 121.598 120.500 -0.131 0.000 2.153 168 R HA -0.182 4.158 4.340 0.000 0.000 0.252 168 R C -0.055 176.310 176.300 0.108 0.000 1.158 168 R CA 1.487 57.685 56.100 0.163 0.000 0.975 168 R CB 0.079 30.471 30.300 0.154 0.000 0.871 168 R HN 0.431 nan 8.270 nan 0.000 0.450 169 E N -1.078 119.137 120.200 0.024 0.000 3.303 169 E HA 0.109 4.459 4.350 0.000 0.000 0.215 169 E C -0.635 175.957 176.600 -0.014 0.000 1.181 169 E CA -0.176 56.237 56.400 0.022 0.000 0.998 169 E CB 1.461 31.171 29.700 0.016 0.000 1.312 169 E HN 0.117 nan 8.360 nan 0.000 0.412 170 S N 0.875 116.567 115.700 -0.014 0.000 2.284 170 S HA -0.033 4.437 4.470 0.000 0.000 0.213 170 S C -0.902 173.682 174.600 -0.028 0.000 0.861 170 S CA -0.476 57.697 58.200 -0.045 0.000 1.663 170 S CB -0.043 63.106 63.200 -0.084 0.000 1.253 170 S HN 0.446 nan 8.310 nan 0.000 0.584 171 Y N 2.751 122.981 120.300 -0.117 0.000 2.334 171 Y HA 0.800 5.350 4.550 0.000 0.000 0.328 171 Y C -0.076 175.777 175.900 -0.078 0.000 1.130 171 Y CA -0.228 57.814 58.100 -0.097 0.000 1.163 171 Y CB 0.910 39.349 38.460 -0.034 0.000 1.207 171 Y HN 0.261 nan 8.280 nan 0.000 0.471 172 R N 2.815 122.701 120.500 -1.024 0.000 2.680 172 R HA 0.703 5.043 4.340 0.000 0.000 0.269 172 R C -1.207 174.567 176.300 -0.876 0.000 1.026 172 R CA -0.897 54.759 56.100 -0.739 0.000 0.889 172 R CB 1.712 31.806 30.300 -0.343 0.000 1.241 172 R HN 0.841 nan 8.270 nan 0.000 0.463 173 A N 0.746 123.275 122.820 -0.484 0.000 2.386 173 A HA 0.191 4.511 4.320 0.000 0.000 0.246 173 A C 0.360 177.852 177.584 -0.153 0.000 1.089 173 A CA 0.877 52.760 52.037 -0.258 0.000 0.790 173 A CB 0.007 18.942 19.000 -0.109 0.000 1.042 173 A HN 0.973 nan 8.150 nan 0.000 0.497 174 D N -1.830 118.539 120.400 -0.052 0.000 3.059 174 D HA -0.183 4.457 4.640 0.000 0.000 0.222 174 D C -0.031 176.276 176.300 0.012 0.000 1.185 174 D CA 1.178 55.175 54.000 -0.006 0.000 0.904 174 D CB -1.450 39.339 40.800 -0.019 0.000 1.122 174 D HN 0.581 nan 8.370 nan 0.000 0.410 175 L N 1.042 122.246 121.223 -0.031 0.000 2.700 175 L HA -0.028 4.312 4.340 0.000 0.000 0.272 175 L C 0.690 177.599 176.870 0.066 0.000 1.176 175 L CA 0.227 55.041 54.840 -0.044 0.000 0.961 175 L CB 0.092 42.065 42.059 -0.143 0.000 1.249 175 L HN 0.206 nan 8.230 nan 0.000 0.487 176 D N 3.121 123.539 120.400 0.030 0.000 2.461 176 D HA -0.214 4.426 4.640 0.000 0.000 0.231 176 D C 0.905 177.198 176.300 -0.012 0.000 1.208 176 D CA 0.178 54.211 54.000 0.054 0.000 0.879 176 D CB 0.728 41.531 40.800 0.004 0.000 1.220 176 D HN 0.448 nan 8.370 nan 0.000 0.480 177 L N 2.400 123.637 121.223 0.023 0.000 1.976 177 L HA -0.110 4.230 4.340 0.000 0.000 0.209 177 L C 2.152 178.895 176.870 -0.211 0.000 1.071 177 L CA 2.300 57.028 54.840 -0.188 0.000 0.746 177 L CB -1.053 41.026 42.059 0.033 0.000 0.890 177 L HN 0.766 nan 8.230 nan 0.000 0.432 178 E N -0.498 119.644 120.200 -0.097 0.000 2.070 178 E HA -0.295 4.055 4.350 0.000 0.000 0.197 178 E C 2.003 178.541 176.600 -0.104 0.000 1.004 178 E CA 1.467 57.816 56.400 -0.085 0.000 0.805 178 E CB -0.237 29.435 29.700 -0.047 0.000 0.744 178 E HN 0.653 nan 8.360 nan 0.000 0.451 179 A N 1.300 124.061 122.820 -0.100 0.000 1.877 179 A HA -0.125 4.195 4.320 0.000 0.000 0.216 179 A C 2.452 179.957 177.584 -0.133 0.000 1.186 179 A CA 2.107 54.084 52.037 -0.099 0.000 0.620 179 A CB -0.924 18.026 19.000 -0.084 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 A N -0.541 122.162 122.820 -0.196 0.000 1.908 180 A HA -0.051 4.269 4.320 0.000 0.000 0.218 180 A C 2.218 179.674 177.584 -0.213 0.000 1.181 180 A CA 1.926 53.818 52.037 -0.240 0.000 0.627 180 A CB -1.045 17.669 19.000 -0.476 0.000 0.818 180 A HN 0.463 nan 8.150 nan 0.000 0.445 181 V N -0.127 119.655 119.914 -0.220 0.000 2.392 181 V HA -0.206 3.914 4.120 0.000 0.000 0.249 181 V C 2.742 178.772 176.094 -0.107 0.000 1.059 181 V CA 1.981 64.189 62.300 -0.153 0.000 1.051 181 V CB -1.456 30.292 31.823 -0.125 0.000 0.658 181 V HN 0.627 nan 8.190 nan 0.000 0.455 182 G N 0.163 108.903 108.800 -0.101 0.000 2.404 182 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 182 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 182 G C 1.464 176.316 174.900 -0.081 0.000 1.189 182 G CA 0.747 45.800 45.100 -0.078 0.000 0.789 182 G HN 0.338 nan 8.290 nan 0.000 0.533 183 I N 2.108 122.623 120.570 -0.092 0.000 2.181 183 I HA -0.267 3.903 4.170 0.000 0.000 0.247 183 I C 3.108 179.164 176.117 -0.102 0.000 1.081 183 I CA 1.588 62.832 61.300 -0.093 0.000 1.340 183 I CB -1.288 36.660 38.000 -0.087 0.000 1.036 183 I HN 0.283 nan 8.210 nan 0.000 0.417 184 A N -0.054 122.707 122.820 -0.100 0.000 1.878 184 A HA -0.074 4.246 4.320 0.000 0.000 0.213 184 A C 2.508 180.048 177.584 -0.072 0.000 1.192 184 A CA 1.188 53.168 52.037 -0.095 0.000 0.619 184 A CB -1.086 17.862 19.000 -0.087 0.000 0.837 184 A HN 0.217 nan 8.150 nan 0.000 0.446 185 V N 0.977 120.853 119.914 -0.063 0.000 2.688 185 V HA -0.225 3.895 4.120 0.000 0.000 0.256 185 V C 1.927 177.995 176.094 -0.045 0.000 1.084 185 V CA 2.421 64.693 62.300 -0.046 0.000 1.103 185 V CB -0.813 30.985 31.823 -0.041 0.000 0.688 185 V HN 0.560 nan 8.190 nan 0.000 0.480 186 N N 0.336 119.003 118.700 -0.055 0.000 2.251 186 N HA 0.055 4.795 4.740 0.000 0.000 0.181 186 N C 1.859 177.337 175.510 -0.055 0.000 1.019 186 N CA 1.370 54.390 53.050 -0.050 0.000 0.862 186 N CB -0.282 38.173 38.487 -0.053 0.000 0.992 186 N HN 0.514 nan 8.380 nan 0.000 0.429 187 A N 1.132 123.908 122.820 -0.073 0.000 2.076 187 A HA -0.052 4.268 4.320 0.000 0.000 0.220 187 A C 2.275 179.824 177.584 -0.058 0.000 1.160 187 A CA 0.880 52.868 52.037 -0.082 0.000 0.653 187 A CB -0.492 18.430 19.000 -0.130 0.000 0.801 187 A HN 0.191 nan 8.150 nan 0.000 0.455 188 L N -1.564 119.630 121.223 -0.047 0.000 2.102 188 L HA -0.068 4.273 4.340 0.000 0.000 0.202 188 L C 2.812 179.668 176.870 -0.024 0.000 1.076 188 L CA 0.570 55.392 54.840 -0.030 0.000 0.761 188 L CB -0.430 41.615 42.059 -0.024 0.000 0.921 188 L HN 0.275 nan 8.230 nan 0.000 0.444 189 R N 0.318 120.803 120.500 -0.025 0.000 2.112 189 R HA -0.211 4.129 4.340 0.000 0.000 0.242 189 R C 1.330 177.618 176.300 -0.019 0.000 1.137 189 R CA 1.102 57.190 56.100 -0.020 0.000 0.944 189 R CB -0.577 29.709 30.300 -0.022 0.000 0.857 189 R HN 0.386 nan 8.270 nan 0.000 0.435 190 Q N 0.482 120.268 119.800 -0.023 0.000 2.513 190 Q HA 0.221 4.561 4.340 0.000 0.000 0.227 190 Q C -0.863 175.127 176.000 -0.017 0.000 1.257 190 Q CA 0.154 55.945 55.803 -0.020 0.000 0.915 190 Q CB 0.121 28.844 28.738 -0.024 0.000 1.507 190 Q HN 0.484 nan 8.270 nan 0.000 0.543 191 G N 2.221 111.014 108.800 -0.012 0.000 2.421 191 G HA2 0.341 4.301 3.960 0.000 0.000 0.360 191 G HA3 0.341 4.301 3.960 0.000 0.000 0.360 191 G C -0.141 174.756 174.900 -0.005 0.000 1.219 191 G CA -0.418 44.677 45.100 -0.008 0.000 1.257 191 G HN 1.041 nan 8.290 nan 0.000 0.609 202 D N 0.228 120.626 120.400 -0.005 0.000 3.100 202 D HA 0.389 5.029 4.640 0.000 0.000 0.350 202 D C -0.299 175.999 176.300 -0.004 0.000 1.310 202 D CA 0.219 54.216 54.000 -0.004 0.000 0.741 202 D CB 1.221 42.016 40.800 -0.008 0.000 1.248 202 D HN 0.130 nan 8.370 nan 0.000 0.527 203 V N 0.612 120.525 119.914 -0.002 0.000 3.816 203 V HA 0.448 4.568 4.120 0.000 0.000 0.281 203 V C 1.205 177.300 176.094 0.001 0.000 1.027 203 V CA 0.436 62.736 62.300 -0.001 0.000 1.032 203 V CB 1.058 32.881 31.823 -0.001 0.000 1.226 203 V HN 0.372 nan 8.190 nan 0.000 0.448 204 A N 1.635 124.457 122.820 0.003 0.000 2.305 204 A HA 0.223 4.543 4.320 0.000 0.000 0.236 204 A C 1.007 178.598 177.584 0.012 0.000 1.392 204 A CA 0.992 53.033 52.037 0.007 0.000 1.205 204 A CB -0.800 18.204 19.000 0.006 0.000 0.881 204 A HN 0.745 nan 8.150 nan 0.000 0.558 205 S N 0.429 116.136 115.700 0.011 0.000 2.514 205 S HA 0.634 5.104 4.470 0.000 0.000 0.179 205 S C -0.270 174.342 174.600 0.020 0.000 1.409 205 S CA -0.434 57.774 58.200 0.013 0.000 1.138 205 S CB -0.809 62.395 63.200 0.008 0.000 1.217 205 S HN 0.438 nan 8.310 nan 0.000 0.493 206 L N 0.930 122.171 121.223 0.029 0.000 2.251 206 L HA 0.666 5.006 4.340 0.000 0.000 0.244 206 L C -0.500 176.409 176.870 0.065 0.000 1.095 206 L CA -1.001 53.864 54.840 0.043 0.000 0.910 206 L CB 1.761 43.842 42.059 0.037 0.000 1.516 206 L HN 0.264 nan 8.230 nan 0.000 0.429 207 E N 0.903 121.157 120.200 0.090 0.000 2.235 207 E HA 0.533 4.883 4.350 0.000 0.000 0.252 207 E C -2.005 174.672 176.600 0.128 0.000 0.886 207 E CA -0.390 56.089 56.400 0.132 0.000 0.767 207 E CB 1.949 31.758 29.700 0.181 0.000 1.205 207 E HN 0.334 nan 8.360 nan 0.000 0.421 208 V N 2.824 122.802 119.914 0.106 0.000 2.495 208 V HA 0.862 4.982 4.120 0.000 0.000 0.298 208 V C -0.185 175.954 176.094 0.075 0.000 1.031 208 V CA -0.454 61.904 62.300 0.097 0.000 0.871 208 V CB 1.283 33.138 31.823 0.054 0.000 0.988 208 V HN 0.790 nan 8.190 nan 0.000 0.432 209 A N 3.691 126.569 122.820 0.096 0.000 2.569 209 A HA 0.981 5.301 4.320 0.000 0.000 0.290 209 A C -1.429 176.191 177.584 0.059 0.000 1.136 209 A CA -0.674 51.329 52.037 -0.056 0.000 0.710 209 A CB 2.280 21.138 19.000 -0.236 0.000 1.303 209 A HN 1.076 nan 8.150 nan 0.000 0.413 210 V N -0.115 119.720 119.914 -0.131 0.000 3.147 210 V HA 0.660 4.780 4.120 0.000 0.000 0.306 210 V C -1.848 174.238 176.094 -0.014 0.000 1.209 210 V CA -0.565 61.802 62.300 0.113 0.000 1.023 210 V CB 2.071 33.995 31.823 0.168 0.000 1.059 210 V HN 0.915 nan 8.190 nan 0.000 0.435 211 L N 3.997 125.344 121.223 0.206 0.000 2.426 211 L HA 0.523 4.863 4.340 0.000 0.000 0.255 211 L C -0.252 176.669 176.870 0.086 0.000 1.080 211 L CA -0.104 54.847 54.840 0.184 0.000 0.960 211 L CB 0.455 42.720 42.059 0.344 0.000 1.326 211 L HN 0.688 nan 8.230 nan 0.000 0.441 212 D N 1.406 121.833 120.400 0.046 0.000 2.349 212 D HA -0.067 4.573 4.640 0.000 0.000 0.266 212 D C 1.027 177.327 176.300 0.000 0.000 1.293 212 D CA 0.405 54.408 54.000 0.005 0.000 0.926 212 D CB 0.909 41.723 40.800 0.022 0.000 1.090 212 D HN 0.569 nan 8.370 nan 0.000 0.502 213 Q N 2.628 122.404 119.800 -0.040 0.000 2.364 213 Q HA -0.159 4.181 4.340 0.000 0.000 0.207 213 Q C 1.520 177.513 176.000 -0.011 0.000 0.970 213 Q CA 1.078 56.869 55.803 -0.020 0.000 0.888 213 Q CB 0.180 28.889 28.738 -0.047 0.000 0.951 213 Q HN 0.532 nan 8.270 nan 0.000 0.469 214 S N -0.447 115.244 115.700 -0.015 0.000 2.402 214 S HA -0.076 4.394 4.470 0.000 0.000 0.229 214 S C 0.908 175.513 174.600 0.008 0.000 1.021 214 S CA -0.086 58.111 58.200 -0.004 0.000 0.974 214 S CB -0.074 63.124 63.200 -0.003 0.000 0.800 214 S HN 0.217 nan 8.310 nan 0.000 0.484 215 R N 2.941 123.450 120.500 0.015 0.000 2.698 215 R HA 0.182 4.522 4.340 0.000 0.000 0.266 215 R C -1.179 175.134 176.300 0.021 0.000 1.026 215 R CA -0.812 55.301 56.100 0.021 0.000 1.102 215 R CB 0.294 30.613 30.300 0.032 0.000 0.978 215 R HN 0.290 nan 8.270 nan 0.000 0.436 216 P HA -0.010 nan 4.420 nan 0.000 0.220 216 P C -0.071 177.239 177.300 0.016 0.000 1.154 216 P CA 1.261 64.371 63.100 0.016 0.000 0.830 216 P CB 0.597 32.305 31.700 0.013 0.000 0.803 217 R N -1.510 118.998 120.500 0.013 0.000 2.242 217 R HA 0.287 4.627 4.340 0.000 0.000 0.138 217 R C 2.509 178.809 176.300 -0.000 0.000 2.004 217 R CA -0.471 55.630 56.100 0.001 0.000 1.618 217 R CB -0.487 29.806 30.300 -0.012 0.000 1.371 217 R HN -0.246 nan 8.270 nan 0.000 0.480 218 R N 1.116 121.615 120.500 -0.002 0.000 2.113 218 R HA -0.152 4.188 4.340 0.000 0.000 0.244 218 R C 1.596 177.944 176.300 0.079 0.000 1.142 218 R CA 1.787 57.896 56.100 0.014 0.000 0.953 218 R CB -0.828 29.489 30.300 0.029 0.000 0.860 218 R HN 0.612 nan 8.270 nan 0.000 0.438 219 A N -0.764 122.108 122.820 0.086 0.000 4.284 219 A HA -0.290 4.030 4.320 0.000 0.000 0.264 219 A C 0.560 178.242 177.584 0.163 0.000 0.856 219 A CA 1.598 53.701 52.037 0.110 0.000 1.165 219 A CB -2.147 16.922 19.000 0.114 0.000 1.059 219 A HN 0.360 nan 8.150 nan 0.000 0.803 220 F N 0.785 120.757 119.950 0.036 0.000 2.408 220 F HA 0.676 5.203 4.527 0.000 0.000 0.344 220 F C 0.498 176.316 175.800 0.030 0.000 1.112 220 F CA -0.324 57.699 58.000 0.039 0.000 1.096 220 F CB 0.722 39.726 39.000 0.007 0.000 1.129 220 F HN 0.353 nan 8.300 nan 0.000 0.486 221 R N 5.890 126.148 120.500 -0.403 0.000 2.604 221 R HA 0.406 4.746 4.340 0.000 0.000 0.281 221 R C -1.316 174.781 176.300 -0.338 0.000 1.020 221 R CA -0.868 55.117 56.100 -0.191 0.000 0.899 221 R CB 1.748 32.004 30.300 -0.073 0.000 1.205 221 R HN 0.813 nan 8.270 nan 0.000 0.450 222 R N 3.715 124.145 120.500 -0.115 0.000 2.368 222 R HA 0.413 4.753 4.340 0.000 0.000 0.302 222 R C -0.213 176.076 176.300 -0.019 0.000 1.002 222 R CA -0.481 55.580 56.100 -0.064 0.000 0.929 222 R CB 1.075 31.407 30.300 0.055 0.000 1.073 222 R HN 0.480 nan 8.270 nan 0.000 0.464 223 I N 3.849 124.414 120.570 -0.008 0.000 2.291 223 I HA 0.165 4.335 4.170 0.000 0.000 0.292 223 I C 1.029 177.162 176.117 0.028 0.000 1.064 223 I CA -0.262 61.045 61.300 0.011 0.000 1.269 223 I CB 1.217 39.223 38.000 0.009 0.000 1.418 223 I HN 0.733 nan 8.210 nan 0.000 0.485 224 A N 5.215 128.053 122.820 0.029 0.000 2.206 224 A HA 0.262 4.582 4.320 0.000 0.000 0.286 224 A C 1.590 179.192 177.584 0.030 0.000 1.334 224 A CA 0.865 52.923 52.037 0.035 0.000 0.843 224 A CB -0.592 18.427 19.000 0.031 0.000 1.169 224 A HN 0.810 nan 8.150 nan 0.000 0.511 225 G N -2.513 106.304 108.800 0.028 0.000 2.471 225 G HA2 0.070 4.030 3.960 0.000 0.000 0.211 225 G HA3 0.070 4.030 3.960 0.000 0.000 0.211 225 G C 1.338 176.247 174.900 0.015 0.000 1.194 225 G CA 1.274 46.388 45.100 0.022 0.000 0.816 225 G HN 0.646 nan 8.290 nan 0.000 0.545 226 T N 1.971 116.534 114.554 0.015 0.000 2.737 226 T HA -0.084 4.266 4.350 0.000 0.000 0.269 226 T C 2.637 177.343 174.700 0.009 0.000 1.040 226 T CA 1.659 63.766 62.100 0.011 0.000 1.142 226 T CB -0.276 68.599 68.868 0.012 0.000 0.861 226 T HN 0.349 nan 8.240 nan 0.000 0.456 227 A N 0.279 123.106 122.820 0.011 0.000 2.067 227 A HA 0.277 4.597 4.320 0.000 0.000 0.217 227 A C 2.221 179.808 177.584 0.005 0.000 1.156 227 A CA 0.511 52.554 52.037 0.009 0.000 0.683 227 A CB -0.503 18.505 19.000 0.012 0.000 0.808 227 A HN 0.463 nan 8.150 nan 0.000 0.455 228 L N -0.799 120.428 121.223 0.007 0.000 2.131 228 L HA -0.082 4.258 4.340 0.000 0.000 0.206 228 L C 2.429 179.298 176.870 -0.002 0.000 1.087 228 L CA 0.813 55.654 54.840 0.003 0.000 0.767 228 L CB -0.279 41.786 42.059 0.010 0.000 0.917 228 L HN 0.349 nan 8.230 nan 0.000 0.441 229 E N 0.382 120.582 120.200 0.001 0.000 2.086 229 E HA -0.305 4.045 4.350 0.000 0.000 0.200 229 E C 1.654 178.251 176.600 -0.006 0.000 1.012 229 E CA 1.429 57.828 56.400 -0.002 0.000 0.812 229 E CB -0.334 29.367 29.700 0.001 0.000 0.743 229 E HN 0.623 nan 8.360 nan 0.000 0.453 230 Q N -0.154 119.643 119.800 -0.005 0.000 2.307 230 Q HA 0.128 4.468 4.340 0.000 0.000 0.216 230 Q C 1.330 177.322 176.000 -0.014 0.000 0.931 230 Q CA 0.056 55.854 55.803 -0.008 0.000 0.953 230 Q CB 0.175 28.911 28.738 -0.005 0.000 1.006 230 Q HN 0.226 nan 8.270 nan 0.000 0.472 231 L N -2.072 119.140 121.223 -0.018 0.000 3.195 231 L HA 0.187 4.527 4.340 0.000 0.000 0.290 231 L C 0.130 176.979 176.870 -0.034 0.000 1.092 231 L CA -0.110 54.712 54.840 -0.030 0.000 1.094 231 L CB 0.965 43.004 42.059 -0.034 0.000 1.743 231 L HN -0.008 nan 8.230 nan 0.000 0.579 232 V N 4.671 124.570 119.914 -0.026 0.000 2.372 232 V HA 0.350 4.470 4.120 0.000 0.000 0.261 232 V C -1.793 174.287 176.094 -0.024 0.000 1.055 232 V CA -1.466 60.819 62.300 -0.026 0.000 0.930 232 V CB 0.676 32.489 31.823 -0.017 0.000 1.031 232 V HN 0.011 nan 8.190 nan 0.000 0.479 233 P HA 0.396 nan 4.420 nan 0.000 0.274 233 P C -0.347 176.940 177.300 -0.022 0.000 1.246 233 P CA -0.276 62.809 63.100 -0.026 0.000 0.795 233 P CB 1.407 33.088 31.700 -0.032 0.000 1.006 234 A N 1.098 123.906 122.820 -0.019 0.000 2.274 234 A HA 0.503 4.823 4.320 0.000 0.000 0.297 234 A C 0.513 178.087 177.584 -0.017 0.000 1.191 234 A CA -0.463 51.564 52.037 -0.016 0.000 0.889 234 A CB 0.268 19.260 19.000 -0.013 0.000 1.294 234 A HN 0.678 nan 8.150 nan 0.000 0.506 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440