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 1bsg_1_A DATA FIRST_RESID 27 DATA SEQUENCE SDAERRLAGL ERASGARLGV YAYDTGSGRT VAYXRADELF PMCSVFKTLS DATA SEQUENCE SAAVLRDLDR NGEFLSRRIL YTQDDQADGA PETGQNLANG MTVEELCEVS DATA SEQUENCE ITASDNCAAN LMLRELGGPA AVTRFVRSLG DRVTRLDRWE PELNSAEPGR DATA SEQUENCE VTDTTSPRAI TRTYGRLVLG DALNPRDRRL LTSWLLANTT SGDRFRAGLP DATA SEQUENCE DDWTLGDKTG AGXRYGTNND AGVTWPXPGR APIVLTVLTA KTEQDAARDD DATA SEQUENCE GLVADAARVL AETLG 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.615 174.600 0.025 0.000 1.055 27 S CA 0.000 58.218 58.200 0.030 0.000 1.107 27 S CB 0.000 63.214 63.200 0.022 0.000 0.593 28 D N 2.454 122.862 120.400 0.012 0.000 2.194 28 D HA 0.342 4.983 4.640 0.003 0.000 0.204 28 D C 1.971 178.266 176.300 -0.007 0.000 0.964 28 D CA 1.410 55.411 54.000 0.003 0.000 0.846 28 D CB -0.183 40.616 40.800 -0.002 0.000 0.962 28 D HN 0.587 nan 8.370 nan 0.000 0.490 29 A N 0.766 123.582 122.820 -0.006 0.000 1.845 29 A HA -0.215 4.106 4.320 0.003 0.000 0.215 29 A C 2.056 179.624 177.584 -0.028 0.000 1.195 29 A CA 1.764 53.788 52.037 -0.020 0.000 0.616 29 A CB -0.825 18.166 19.000 -0.015 0.000 0.832 29 A HN 0.325 nan 8.150 nan 0.000 0.443 30 E N -0.854 119.356 120.200 0.016 0.000 2.160 30 E HA -0.219 4.132 4.350 0.003 0.000 0.195 30 E C 2.247 178.846 176.600 -0.000 0.000 0.991 30 E CA 1.148 57.583 56.400 0.058 0.000 0.810 30 E CB -0.191 29.616 29.700 0.178 0.000 0.742 30 E HN 0.584 nan 8.360 nan 0.000 0.466 31 R N 1.078 121.582 120.500 0.007 0.000 2.075 31 R HA -0.076 4.266 4.340 0.003 0.000 0.232 31 R C 2.220 178.490 176.300 -0.049 0.000 1.126 31 R CA 1.132 57.231 56.100 -0.001 0.000 0.963 31 R CB 0.091 30.396 30.300 0.008 0.000 0.858 31 R HN 0.055 nan 8.270 nan 0.000 0.435 32 R N 0.087 120.548 120.500 -0.065 0.000 2.092 32 R HA -0.071 4.271 4.340 0.003 0.000 0.231 32 R C 2.351 178.569 176.300 -0.137 0.000 1.119 32 R CA 1.168 57.219 56.100 -0.080 0.000 0.970 32 R CB -0.250 30.010 30.300 -0.067 0.000 0.864 32 R HN 0.258 nan 8.270 nan 0.000 0.440 33 L N 0.077 121.166 121.223 -0.222 0.000 2.056 33 L HA -0.090 4.252 4.340 0.003 0.000 0.207 33 L C 2.630 179.187 176.870 -0.522 0.000 1.078 33 L CA 1.109 55.714 54.840 -0.392 0.000 0.749 33 L CB -0.529 41.200 42.059 -0.550 0.000 0.901 33 L HN 0.215 nan 8.230 nan 0.000 0.433 34 A N 0.184 122.701 122.820 -0.506 0.000 2.019 34 A HA -0.090 4.232 4.320 0.003 0.000 0.219 34 A C 2.343 179.878 177.584 -0.082 0.000 1.164 34 A CA 1.551 53.453 52.037 -0.225 0.000 0.644 34 A CB -0.998 18.041 19.000 0.065 0.000 0.805 34 A HN 0.456 nan 8.150 nan 0.000 0.449 35 G N -0.318 108.426 108.800 -0.092 0.000 2.403 35 G HA2 -0.072 3.890 3.960 0.003 0.000 0.216 35 G HA3 -0.072 3.890 3.960 0.003 0.000 0.216 35 G C 1.500 176.372 174.900 -0.047 0.000 1.154 35 G CA 0.833 45.904 45.100 -0.047 0.000 0.784 35 G HN 0.427 nan 8.290 nan 0.000 0.538 36 L N 0.058 121.234 121.223 -0.079 0.000 2.093 36 L HA -0.001 4.341 4.340 0.003 0.000 0.208 36 L C 2.724 179.575 176.870 -0.031 0.000 1.085 36 L CA 1.297 56.103 54.840 -0.057 0.000 0.755 36 L CB -0.275 41.739 42.059 -0.076 0.000 0.904 36 L HN 0.349 nan 8.230 nan 0.000 0.435 37 E N 0.518 120.694 120.200 -0.041 0.000 2.047 37 E HA -0.261 4.091 4.350 0.003 0.000 0.191 37 E C 2.368 178.995 176.600 0.044 0.000 0.987 37 E CA 0.967 57.383 56.400 0.027 0.000 0.799 37 E CB 0.071 29.819 29.700 0.080 0.000 0.752 37 E HN 0.257 nan 8.360 nan 0.000 0.449 38 R N -0.039 120.481 120.500 0.034 0.000 2.091 38 R HA -0.157 4.184 4.340 0.003 0.000 0.238 38 R C 2.227 178.543 176.300 0.026 0.000 1.136 38 R CA 1.375 57.496 56.100 0.036 0.000 0.959 38 R CB -0.257 30.061 30.300 0.029 0.000 0.856 38 R HN 0.220 nan 8.270 nan 0.000 0.437 39 A N 0.226 123.055 122.820 0.014 0.000 1.898 39 A HA -0.161 4.161 4.320 0.003 0.000 0.216 39 A C 2.134 179.729 177.584 0.017 0.000 1.181 39 A CA 1.866 53.910 52.037 0.011 0.000 0.620 39 A CB -0.628 18.373 19.000 0.002 0.000 0.819 39 A HN 0.574 nan 8.150 nan 0.000 0.442 40 S N -1.533 114.180 115.700 0.021 0.000 2.428 40 S HA 0.273 4.744 4.470 0.003 0.000 0.230 40 S C 1.587 176.209 174.600 0.036 0.000 1.014 40 S CA 1.323 59.539 58.200 0.027 0.000 0.957 40 S CB -0.664 62.555 63.200 0.032 0.000 0.784 40 S HN 2.022 nan 8.310 nan 0.000 0.499 41 G N 0.715 109.540 108.800 0.042 0.000 2.143 41 G HA2 0.013 3.975 3.960 0.003 0.000 0.248 41 G HA3 0.013 3.975 3.960 0.003 0.000 0.248 41 G C 0.102 175.038 174.900 0.061 0.000 0.991 41 G CA 0.175 45.303 45.100 0.046 0.000 0.689 41 G HN 1.331 nan 8.290 nan 0.000 0.522 42 A N -0.840 122.025 122.820 0.075 0.000 2.350 42 A HA 0.916 5.238 4.320 0.003 0.000 0.318 42 A C 0.235 177.898 177.584 0.132 0.000 1.132 42 A CA -0.255 51.841 52.037 0.099 0.000 0.811 42 A CB 1.071 20.131 19.000 0.100 0.000 1.313 42 A HN 0.708 nan 8.150 nan 0.000 0.454 43 R N 0.346 120.946 120.500 0.166 0.000 2.254 43 R HA 0.523 4.865 4.340 0.003 0.000 0.318 43 R C -1.477 175.046 176.300 0.372 0.000 1.031 43 R CA -0.417 55.817 56.100 0.224 0.000 0.905 43 R CB 0.627 31.004 30.300 0.128 0.000 1.050 43 R HN 0.602 nan 8.270 nan 0.000 0.456 44 L N 3.679 125.137 121.223 0.392 0.000 2.322 44 L HA 0.663 5.005 4.340 0.003 0.000 0.281 44 L C -0.751 176.384 176.870 0.442 0.000 1.014 44 L CA -0.032 55.014 54.840 0.343 0.000 0.815 44 L CB 2.013 44.206 42.059 0.223 0.000 1.247 44 L HN 0.718 nan 8.230 nan 0.000 0.421 45 G N 4.569 113.413 108.800 0.073 0.000 2.626 45 G HA2 0.637 4.599 3.960 0.003 0.000 0.304 45 G HA3 0.637 4.599 3.960 0.003 0.000 0.304 45 G C -1.840 173.017 174.900 -0.071 0.000 1.385 45 G CA -0.408 44.657 45.100 -0.058 0.000 0.957 45 G HN 0.534 nan 8.290 nan 0.000 0.504 46 V N 2.171 122.160 119.914 0.124 0.000 2.789 46 V HA 0.633 4.755 4.120 0.003 0.000 0.311 46 V C -1.492 174.715 176.094 0.188 0.000 1.073 46 V CA -0.875 61.495 62.300 0.117 0.000 0.921 46 V CB 2.020 33.910 31.823 0.112 0.000 1.009 46 V HN 0.761 nan 8.190 nan 0.000 0.426 47 Y N 2.755 123.075 120.300 0.033 0.000 2.362 47 Y HA 0.760 5.312 4.550 0.004 0.000 0.326 47 Y C -0.401 175.526 175.900 0.045 0.000 1.083 47 Y CA -0.319 57.806 58.100 0.040 0.000 1.073 47 Y CB 1.716 40.191 38.460 0.025 0.000 1.211 47 Y HN 0.883 nan 8.280 nan 0.000 0.433 48 A N 4.777 127.311 122.820 -0.476 0.000 2.475 48 A HA 0.735 5.057 4.320 0.003 0.000 0.301 48 A C -2.625 174.774 177.584 -0.309 0.000 1.059 48 A CA -0.640 51.247 52.037 -0.251 0.000 0.710 48 A CB 1.383 20.288 19.000 -0.159 0.000 1.288 48 A HN 0.735 nan 8.150 nan 0.000 0.408 49 Y N 1.804 121.967 120.300 -0.228 0.000 2.331 49 Y HA 0.488 5.040 4.550 0.003 0.000 0.326 49 Y C -1.268 174.566 175.900 -0.111 0.000 1.020 49 Y CA -1.531 56.477 58.100 -0.154 0.000 1.136 49 Y CB 1.635 40.086 38.460 -0.016 0.000 1.157 49 Y HN 0.653 nan 8.280 nan 0.000 0.444 50 D N 4.198 124.408 120.400 -0.317 0.000 2.365 50 D HA 0.087 4.729 4.640 0.003 0.000 0.237 50 D C 1.180 177.076 176.300 -0.674 0.000 1.190 50 D CA 0.468 54.213 54.000 -0.425 0.000 0.867 50 D CB 1.462 42.139 40.800 -0.205 0.000 1.050 50 D HN 0.791 nan 8.370 nan 0.000 0.491 51 T N 0.421 114.472 114.554 -0.838 0.000 2.962 51 T HA -0.033 4.318 4.350 0.003 0.000 0.270 51 T C 1.717 176.260 174.700 -0.263 0.000 1.088 51 T CA 0.951 62.657 62.100 -0.657 0.000 1.127 51 T CB -0.031 68.561 68.868 -0.459 0.000 0.883 51 T HN 0.322 nan 8.240 nan 0.000 0.493 52 G N 1.803 110.465 108.800 -0.231 0.000 2.454 52 G HA2 -0.109 3.852 3.960 0.003 0.000 0.214 52 G HA3 -0.109 3.852 3.960 0.003 0.000 0.214 52 G C 1.961 176.813 174.900 -0.081 0.000 1.217 52 G CA 1.005 46.026 45.100 -0.131 0.000 0.799 52 G HN 0.687 nan 8.290 nan 0.000 0.538 53 S N -0.586 115.065 115.700 -0.082 0.000 2.446 53 S HA 0.320 4.792 4.470 0.003 0.000 0.225 53 S C 2.012 176.619 174.600 0.010 0.000 1.016 53 S CA 1.186 59.365 58.200 -0.034 0.000 0.943 53 S CB -0.044 63.135 63.200 -0.036 0.000 0.786 53 S HN 1.683 nan 8.310 nan 0.000 0.508 54 G N 1.299 110.121 108.800 0.036 0.000 2.176 54 G HA2 -0.255 3.707 3.960 0.003 0.000 0.253 54 G HA3 -0.255 3.707 3.960 0.003 0.000 0.253 54 G C 0.168 175.171 174.900 0.172 0.000 0.979 54 G CA -0.054 45.154 45.100 0.179 0.000 0.641 54 G HN 0.559 nan 8.290 nan 0.000 0.530 55 R N 1.433 121.979 120.500 0.076 0.000 2.537 55 R HA 0.455 4.797 4.340 0.003 0.000 0.280 55 R C 0.695 177.030 176.300 0.059 0.000 1.058 55 R CA 1.107 57.236 56.100 0.047 0.000 1.057 55 R CB 0.446 30.747 30.300 0.002 0.000 0.973 55 R HN 0.477 nan 8.270 nan 0.000 0.438 56 T N -1.636 112.926 114.554 0.013 0.000 2.907 56 T HA 0.580 4.932 4.350 0.003 0.000 0.292 56 T C -0.465 174.156 174.700 -0.133 0.000 1.043 56 T CA -0.835 61.209 62.100 -0.094 0.000 1.003 56 T CB 1.863 70.668 68.868 -0.105 0.000 1.084 56 T HN 0.185 nan 8.240 nan 0.000 0.483 57 V N 1.161 120.926 119.914 -0.248 0.000 2.531 57 V HA 0.835 4.957 4.120 0.003 0.000 0.301 57 V C -0.191 175.803 176.094 -0.167 0.000 1.034 57 V CA -0.842 61.374 62.300 -0.140 0.000 0.865 57 V CB 1.292 33.054 31.823 -0.101 0.000 0.995 57 V HN 1.389 nan 8.190 nan 0.000 0.424 58 A N 4.466 127.298 122.820 0.020 0.000 2.381 58 A HA 0.898 5.220 4.320 0.003 0.000 0.299 58 A C -1.650 176.067 177.584 0.221 0.000 1.049 58 A CA -0.439 51.698 52.037 0.166 0.000 0.715 58 A CB 1.489 20.641 19.000 0.253 0.000 1.222 58 A HN 0.885 nan 8.150 nan 0.000 0.428 62 A N 0.493 123.378 122.820 0.109 0.000 2.125 62 A HA -0.120 4.202 4.320 0.003 0.000 0.219 62 A C 1.127 178.747 177.584 0.059 0.000 1.156 62 A CA 1.294 53.410 52.037 0.133 0.000 0.671 62 A CB 0.006 19.139 19.000 0.221 0.000 0.794 62 A HN 0.205 nan 8.150 nan 0.000 0.459 63 D N -0.531 119.898 120.400 0.048 0.000 2.431 63 D HA 0.108 4.749 4.640 0.003 0.000 0.213 63 D C -0.128 176.195 176.300 0.039 0.000 1.130 63 D CA -0.038 53.973 54.000 0.018 0.000 0.834 63 D CB 0.353 41.142 40.800 -0.017 0.000 0.985 63 D HN 0.566 nan 8.370 nan 0.000 0.504 64 E N 0.797 121.054 120.200 0.095 0.000 2.313 64 E HA 0.330 4.682 4.350 0.003 0.000 0.272 64 E C 0.073 176.735 176.600 0.102 0.000 1.038 64 E CA -0.401 56.020 56.400 0.035 0.000 0.863 64 E CB 1.911 31.586 29.700 -0.041 0.000 1.060 64 E HN 0.021 nan 8.360 nan 0.000 0.402 65 L N 2.831 124.026 121.223 -0.046 0.000 2.350 65 L HA 0.382 4.724 4.340 0.003 0.000 0.275 65 L C -0.563 176.232 176.870 -0.125 0.000 1.099 65 L CA -0.106 54.742 54.840 0.012 0.000 0.808 65 L CB 0.199 42.236 42.059 -0.035 0.000 1.149 65 L HN 0.408 nan 8.230 nan 0.000 0.442 66 F N 1.587 121.532 119.950 -0.010 0.000 2.599 66 F HA 0.469 4.998 4.527 0.003 0.000 0.311 66 F C -2.258 173.541 175.800 -0.002 0.000 1.076 66 F CA -2.459 55.538 58.000 -0.004 0.000 0.937 66 F CB 1.526 40.533 39.000 0.010 0.000 1.282 66 F HN 0.223 nan 8.300 nan 0.000 0.460 67 P HA 0.150 nan 4.420 nan 0.000 0.271 67 P C 0.518 177.900 177.300 0.137 0.000 1.220 67 P CA -0.008 63.161 63.100 0.116 0.000 0.768 67 P CB 0.692 32.447 31.700 0.091 0.000 0.848 68 M N 3.369 123.038 119.600 0.116 0.000 2.200 68 M HA -0.102 4.380 4.480 0.003 0.000 0.265 68 M C 0.342 176.727 176.300 0.142 0.000 1.066 68 M CA 1.487 56.861 55.300 0.122 0.000 1.127 68 M CB -0.330 32.351 32.600 0.135 0.000 1.379 68 M HN 0.405 nan 8.290 nan 0.000 0.420 69 C N -1.468 117.930 119.300 0.164 0.000 0.168 69 C HA -0.267 4.194 4.460 0.003 0.000 0.017 69 C C 1.932 177.102 174.990 0.300 0.000 0.171 69 C CA 0.506 59.640 59.018 0.193 0.000 0.499 69 C CB -1.984 25.828 27.740 0.121 0.000 3.212 69 C HN 0.667 nan 8.230 nan 0.000 1.118 70 S N 0.077 115.872 115.700 0.159 0.000 2.547 70 S HA -0.044 4.428 4.470 0.003 0.000 0.235 70 S C 1.314 175.855 174.600 -0.099 0.000 0.980 70 S CA 1.089 59.284 58.200 -0.008 0.000 0.941 70 S CB -0.165 63.002 63.200 -0.056 0.000 0.763 70 S HN 0.557 nan 8.310 nan 0.000 0.532 71 V N 2.241 122.180 119.914 0.041 0.000 2.828 71 V HA -0.197 3.925 4.120 0.003 0.000 0.260 71 V C 1.831 178.022 176.094 0.162 0.000 1.101 71 V CA 1.599 63.947 62.300 0.081 0.000 1.123 71 V CB -0.982 30.863 31.823 0.037 0.000 0.704 71 V HN 0.795 nan 8.190 nan 0.000 0.493 72 F N 0.767 120.782 119.950 0.109 0.000 2.407 72 F HA -0.008 4.524 4.527 0.007 0.000 0.299 72 F C 1.964 177.810 175.800 0.077 0.000 1.097 72 F CA 1.053 59.114 58.000 0.101 0.000 1.422 72 F CB -0.689 38.337 39.000 0.044 0.000 1.067 72 F HN -0.008 nan 8.300 nan 0.000 0.539 73 K N 0.467 120.321 120.400 -0.911 0.000 2.211 73 K HA -0.119 4.203 4.320 0.003 0.000 0.204 73 K C 1.901 178.363 176.600 -0.230 0.000 1.047 73 K CA 1.882 57.741 56.287 -0.712 0.000 0.935 73 K CB -0.537 31.573 32.500 -0.650 0.000 0.728 73 K HN 0.329 nan 8.250 nan 0.000 0.452 74 T N 1.541 116.034 114.554 -0.102 0.000 2.821 74 T HA -0.055 4.297 4.350 0.003 0.000 0.267 74 T C 1.734 176.404 174.700 -0.051 0.000 1.046 74 T CA 0.928 62.982 62.100 -0.077 0.000 1.139 74 T CB -0.081 68.652 68.868 -0.224 0.000 0.871 74 T HN 0.125 nan 8.240 nan 0.000 0.454 75 L N 1.457 122.702 121.223 0.036 0.000 2.072 75 L HA -0.059 4.283 4.340 0.003 0.000 0.205 75 L C 2.961 179.797 176.870 -0.056 0.000 1.079 75 L CA 1.338 56.242 54.840 0.107 0.000 0.752 75 L CB -0.896 41.325 42.059 0.269 0.000 0.906 75 L HN 0.347 nan 8.230 nan 0.000 0.436 76 S N -0.931 114.777 115.700 0.013 0.000 2.368 76 S HA -0.155 4.317 4.470 0.003 0.000 0.225 76 S C 2.131 176.663 174.600 -0.113 0.000 1.030 76 S CA 1.338 59.514 58.200 -0.039 0.000 0.999 76 S CB -0.528 62.736 63.200 0.107 0.000 0.844 76 S HN 0.281 nan 8.310 nan 0.000 0.459 77 S N 2.418 118.081 115.700 -0.063 0.000 2.368 77 S HA 0.065 4.537 4.470 0.003 0.000 0.225 77 S C 2.353 176.960 174.600 0.012 0.000 1.030 77 S CA 1.082 59.288 58.200 0.009 0.000 0.999 77 S CB -0.868 62.385 63.200 0.088 0.000 0.844 77 S HN 0.772 nan 8.310 nan 0.000 0.459 78 A N 1.463 124.242 122.820 -0.068 0.000 1.933 78 A HA 0.075 4.397 4.320 0.003 0.000 0.218 78 A C 2.330 179.680 177.584 -0.389 0.000 1.175 78 A CA 1.727 53.695 52.037 -0.115 0.000 0.628 78 A CB -1.006 17.992 19.000 -0.003 0.000 0.814 78 A HN 0.519 nan 8.150 nan 0.000 0.444 79 A N -0.558 121.776 122.820 -0.810 0.000 1.902 79 A HA 0.016 4.338 4.320 0.003 0.000 0.217 79 A C 2.219 179.568 177.584 -0.392 0.000 1.181 79 A CA 1.718 53.167 52.037 -0.980 0.000 0.623 79 A CB -0.889 17.543 19.000 -0.946 0.000 0.818 79 A HN 0.379 nan 8.150 nan 0.000 0.443 80 V N 0.269 120.036 119.914 -0.245 0.000 2.295 80 V HA -0.282 3.840 4.120 0.003 0.000 0.246 80 V C 2.584 178.613 176.094 -0.108 0.000 1.049 80 V CA 2.025 64.232 62.300 -0.156 0.000 1.024 80 V CB -0.838 30.974 31.823 -0.019 0.000 0.648 80 V HN 0.577 nan 8.190 nan 0.000 0.447 81 L N -0.535 120.668 121.223 -0.032 0.000 1.989 81 L HA -0.221 4.121 4.340 0.003 0.000 0.211 81 L C 2.765 179.627 176.870 -0.015 0.000 1.071 81 L CA 2.112 56.959 54.840 0.011 0.000 0.749 81 L CB -0.628 41.449 42.059 0.029 0.000 0.890 81 L HN 0.248 nan 8.230 nan 0.000 0.431 82 R N -0.206 120.284 120.500 -0.018 0.000 2.062 82 R HA -0.129 4.213 4.340 0.003 0.000 0.229 82 R C 1.578 177.882 176.300 0.007 0.000 1.128 82 R CA 1.706 57.830 56.100 0.039 0.000 0.960 82 R CB 0.071 30.479 30.300 0.180 0.000 0.855 82 R HN 0.350 nan 8.270 nan 0.000 0.432 83 D N -0.465 119.907 120.400 -0.046 0.000 2.338 83 D HA 0.024 4.666 4.640 0.003 0.000 0.208 83 D C 1.763 177.969 176.300 -0.156 0.000 0.997 83 D CA 0.531 54.491 54.000 -0.067 0.000 0.880 83 D CB 0.420 41.194 40.800 -0.044 0.000 0.980 83 D HN 0.247 nan 8.370 nan 0.000 0.509 84 L N -0.055 121.005 121.223 -0.272 0.000 2.362 84 L HA 0.161 4.503 4.340 0.003 0.000 0.204 84 L C 0.575 177.208 176.870 -0.394 0.000 1.060 84 L CA 0.123 54.643 54.840 -0.533 0.000 0.827 84 L CB 0.140 41.548 42.059 -1.084 0.000 1.027 84 L HN -0.175 nan 8.230 nan 0.000 0.474 85 D N -0.329 119.962 120.400 -0.181 0.000 2.264 85 D HA 0.170 4.811 4.640 0.003 0.000 0.250 85 D C 0.964 177.281 176.300 0.027 0.000 1.113 85 D CA -0.076 53.941 54.000 0.027 0.000 0.871 85 D CB 1.181 42.046 40.800 0.109 0.000 1.167 85 D HN -0.067 nan 8.370 nan 0.000 0.447 86 R N 2.707 123.242 120.500 0.059 0.000 2.064 86 R HA 0.179 4.521 4.340 0.003 0.000 0.210 86 R C 0.259 176.586 176.300 0.044 0.000 1.221 86 R CA 0.245 56.370 56.100 0.041 0.000 1.055 86 R CB -0.016 30.310 30.300 0.043 0.000 0.946 86 R HN 0.411 nan 8.270 nan 0.000 0.459 87 N N -0.806 117.927 118.700 0.056 0.000 2.622 87 N HA 0.181 4.923 4.740 0.003 0.000 0.304 87 N C -0.331 175.213 175.510 0.057 0.000 1.844 87 N CA 0.383 53.461 53.050 0.046 0.000 0.886 87 N CB 1.816 40.325 38.487 0.036 0.000 1.366 87 N HN 0.444 nan 8.380 nan 0.000 0.491 88 G N 0.129 108.975 108.800 0.076 0.000 2.199 88 G HA2 -0.340 3.622 3.960 0.003 0.000 0.254 88 G HA3 -0.340 3.622 3.960 0.003 0.000 0.254 88 G C 0.892 175.850 174.900 0.096 0.000 0.982 88 G CA 0.407 45.558 45.100 0.086 0.000 0.632 88 G HN 0.458 nan 8.290 nan 0.000 0.529 89 E N -0.797 119.464 120.200 0.102 0.000 2.058 89 E HA -0.105 4.247 4.350 0.003 0.000 0.194 89 E C 2.009 178.683 176.600 0.123 0.000 0.997 89 E CA 1.518 57.978 56.400 0.100 0.000 0.801 89 E CB -0.131 29.633 29.700 0.107 0.000 0.746 89 E HN 0.608 nan 8.360 nan 0.000 0.450 90 F N 0.331 120.299 119.950 0.031 0.000 2.234 90 F HA -0.109 4.420 4.527 0.003 0.000 0.296 90 F C 1.915 177.738 175.800 0.039 0.000 1.089 90 F CA 0.417 58.436 58.000 0.032 0.000 1.343 90 F CB 0.104 39.122 39.000 0.031 0.000 1.040 90 F HN 0.016 nan 8.300 nan 0.000 0.498 91 L N -0.204 121.159 121.223 0.234 0.000 2.191 91 L HA -0.172 4.170 4.340 0.003 0.000 0.212 91 L C 2.291 179.190 176.870 0.048 0.000 1.103 91 L CA 1.547 56.484 54.840 0.162 0.000 0.769 91 L CB -1.237 40.930 42.059 0.180 0.000 0.908 91 L HN 0.030 nan 8.230 nan 0.000 0.438 92 S N -1.401 114.310 115.700 0.018 0.000 2.562 92 S HA 0.093 4.565 4.470 0.003 0.000 0.221 92 S C 0.816 175.377 174.600 -0.064 0.000 0.975 92 S CA -0.122 58.072 58.200 -0.010 0.000 0.918 92 S CB -0.179 63.025 63.200 0.007 0.000 0.772 92 S HN 0.338 nan 8.310 nan 0.000 0.531 93 R N 2.198 122.608 120.500 -0.151 0.000 2.489 93 R HA 0.218 4.560 4.340 0.003 0.000 0.287 93 R C 0.346 176.562 176.300 -0.140 0.000 1.053 93 R CA 0.040 56.021 56.100 -0.199 0.000 1.036 93 R CB 0.444 30.497 30.300 -0.411 0.000 0.966 93 R HN 0.194 nan 8.270 nan 0.000 0.432 94 R N 3.625 124.070 120.500 -0.092 0.000 2.312 94 R HA 0.309 4.651 4.340 0.003 0.000 0.311 94 R C -0.732 175.542 176.300 -0.044 0.000 1.004 94 R CA -0.383 55.686 56.100 -0.052 0.000 0.902 94 R CB 0.687 30.966 30.300 -0.036 0.000 1.073 94 R HN 0.531 nan 8.270 nan 0.000 0.457 95 I N 5.513 126.082 120.570 -0.002 0.000 2.378 95 I HA 0.247 4.419 4.170 0.003 0.000 0.291 95 I C -0.765 175.402 176.117 0.082 0.000 0.992 95 I CA -0.883 60.441 61.300 0.041 0.000 1.154 95 I CB 1.816 39.859 38.000 0.072 0.000 1.315 95 I HN 0.482 nan 8.210 nan 0.000 0.448 96 L N 7.833 129.073 121.223 0.028 0.000 2.272 96 L HA 0.418 4.759 4.340 0.003 0.000 0.289 96 L C -0.574 176.293 176.870 -0.006 0.000 1.032 96 L CA -0.306 54.492 54.840 -0.070 0.000 0.810 96 L CB 0.622 42.626 42.059 -0.092 0.000 1.205 96 L HN 0.443 nan 8.230 nan 0.000 0.422 97 Y N 0.592 120.887 120.300 -0.009 0.000 2.675 97 Y HA 0.927 5.479 4.550 0.003 0.000 0.328 97 Y C 0.271 176.167 175.900 -0.006 0.000 1.092 97 Y CA -1.222 56.876 58.100 -0.004 0.000 1.190 97 Y CB 0.819 39.281 38.460 0.002 0.000 1.350 97 Y HN 0.521 nan 8.280 nan 0.000 0.525 98 T N -2.650 112.009 114.554 0.175 0.000 2.949 98 T HA 0.232 4.584 4.350 0.003 0.000 0.287 98 T C 0.603 175.379 174.700 0.127 0.000 1.034 98 T CA -0.589 61.557 62.100 0.077 0.000 1.018 98 T CB 1.738 70.633 68.868 0.044 0.000 1.135 98 T HN 0.772 nan 8.240 nan 0.000 0.532 99 Q N 0.117 119.955 119.800 0.063 0.000 2.226 99 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 99 Q C 1.465 177.500 176.000 0.058 0.000 0.975 99 Q CA 1.883 57.723 55.803 0.063 0.000 0.866 99 Q CB -0.668 28.087 28.738 0.029 0.000 0.915 99 Q HN 0.749 nan 8.270 nan 0.000 0.440 100 D N 0.558 120.986 120.400 0.046 0.000 2.097 100 D HA -0.114 4.528 4.640 0.003 0.000 0.195 100 D C -0.086 176.235 176.300 0.035 0.000 0.989 100 D CA 0.973 54.990 54.000 0.029 0.000 0.827 100 D CB -0.313 40.496 40.800 0.015 0.000 0.966 100 D HN 0.300 nan 8.370 nan 0.000 0.456 101 D N 1.327 121.765 120.400 0.062 0.000 2.669 101 D HA -0.054 4.588 4.640 0.003 0.000 0.229 101 D C 1.278 177.600 176.300 0.037 0.000 1.092 101 D CA 0.394 54.425 54.000 0.052 0.000 1.175 101 D CB -0.037 40.820 40.800 0.094 0.000 1.133 101 D HN 0.396 nan 8.370 nan 0.000 0.471 102 Q N -0.923 118.885 119.800 0.014 0.000 2.223 102 Q HA -0.369 3.972 4.340 0.003 0.000 0.150 102 Q C 1.004 177.018 176.000 0.023 0.000 0.715 102 Q CA 2.103 57.910 55.803 0.008 0.000 1.376 102 Q CB -1.779 26.951 28.738 -0.012 0.000 1.373 102 Q HN 0.305 nan 8.270 nan 0.000 0.940 103 A N 1.088 123.925 122.820 0.029 0.000 2.067 103 A HA 0.110 4.432 4.320 0.003 0.000 0.217 103 A C 0.985 178.596 177.584 0.045 0.000 1.156 103 A CA 0.949 53.014 52.037 0.046 0.000 0.683 103 A CB -0.261 18.759 19.000 0.033 0.000 0.808 103 A HN 0.704 nan 8.150 nan 0.000 0.455 104 D N -1.718 118.701 120.400 0.032 0.000 2.737 104 D HA -0.003 4.639 4.640 0.003 0.000 0.238 104 D C 0.107 176.425 176.300 0.029 0.000 1.157 104 D CA 1.626 55.644 54.000 0.030 0.000 0.694 104 D CB -1.611 39.210 40.800 0.034 0.000 1.021 104 D HN 1.306 nan 8.370 nan 0.000 0.420 105 G N -0.177 108.636 108.800 0.021 0.000 1.968 105 G HA2 0.623 4.585 3.960 0.003 0.000 0.183 105 G HA3 0.623 4.585 3.960 0.003 0.000 0.183 105 G C -0.549 174.352 174.900 0.001 0.000 1.665 105 G CA -0.101 45.008 45.100 0.014 0.000 1.015 105 G HN 1.079 nan 8.290 nan 0.000 0.624 106 A N 4.527 127.346 122.820 -0.002 0.000 3.474 106 A HA 0.774 5.095 4.320 0.003 0.000 0.251 106 A C -0.913 176.667 177.584 -0.006 0.000 1.062 106 A CA -0.401 51.627 52.037 -0.014 0.000 0.945 106 A CB 0.972 19.967 19.000 -0.008 0.000 1.296 106 A HN 0.408 nan 8.150 nan 0.000 0.592 107 P HA -0.189 nan 4.420 nan 0.000 0.216 107 P C 0.695 177.993 177.300 -0.003 0.000 1.153 107 P CA 1.554 64.650 63.100 -0.006 0.000 0.858 107 P CB 0.529 32.222 31.700 -0.012 0.000 0.789 108 E N -0.840 119.351 120.200 -0.014 0.000 2.175 108 E HA -0.025 4.326 4.350 0.003 0.000 0.195 108 E C 2.201 178.813 176.600 0.021 0.000 0.934 108 E CA 1.596 57.993 56.400 -0.005 0.000 0.870 108 E CB -1.299 28.384 29.700 -0.027 0.000 0.838 108 E HN 0.338 nan 8.360 nan 0.000 0.474 109 T N -0.633 113.919 114.554 -0.003 0.000 2.833 109 T HA -0.066 4.286 4.350 0.003 0.000 0.269 109 T C 1.574 176.369 174.700 0.158 0.000 1.054 109 T CA 1.096 63.219 62.100 0.039 0.000 1.135 109 T CB -0.643 68.087 68.868 -0.230 0.000 0.869 109 T HN 0.123 nan 8.240 nan 0.000 0.466 110 G N 3.175 112.024 108.800 0.082 0.000 3.197 110 G HA2 0.265 4.227 3.960 0.003 0.000 0.257 110 G HA3 0.265 4.227 3.960 0.003 0.000 0.257 110 G C 1.104 176.049 174.900 0.074 0.000 0.835 110 G CA 0.037 45.191 45.100 0.090 0.000 2.001 110 G HN 0.636 nan 8.290 nan 0.000 0.625 111 Q N 0.384 120.182 119.800 -0.002 0.000 2.315 111 Q HA -0.431 3.911 4.340 0.003 0.000 0.218 111 Q C 1.175 177.165 176.000 -0.016 0.000 1.204 111 Q CA 2.372 58.169 55.803 -0.011 0.000 1.038 111 Q CB -1.106 27.630 28.738 -0.003 0.000 1.056 111 Q HN 0.500 nan 8.270 nan 0.000 0.501 112 N N 0.679 119.386 118.700 0.010 0.000 2.171 112 N HA -0.030 4.712 4.740 0.003 0.000 0.184 112 N C 1.827 177.298 175.510 -0.065 0.000 1.021 112 N CA 1.251 54.322 53.050 0.033 0.000 0.854 112 N CB -0.366 38.197 38.487 0.127 0.000 0.994 112 N HN 0.227 nan 8.380 nan 0.000 0.426 113 L N 1.448 122.632 121.223 -0.065 0.000 2.083 113 L HA 0.006 4.348 4.340 0.003 0.000 0.209 113 L C 2.059 178.768 176.870 -0.268 0.000 1.083 113 L CA 1.283 55.979 54.840 -0.239 0.000 0.752 113 L CB -1.170 40.860 42.059 -0.047 0.000 0.899 113 L HN 0.097 nan 8.230 nan 0.000 0.433 114 A N -0.664 122.071 122.820 -0.142 0.000 1.873 114 A HA -0.137 4.185 4.320 0.003 0.000 0.215 114 A C 1.878 179.388 177.584 -0.124 0.000 1.186 114 A CA 1.699 53.667 52.037 -0.115 0.000 0.616 114 A CB -0.402 18.558 19.000 -0.066 0.000 0.823 114 A HN 0.589 nan 8.150 nan 0.000 0.442 115 N N -0.885 117.747 118.700 -0.113 0.000 2.254 115 N HA 0.285 5.027 4.740 0.003 0.000 0.190 115 N C 0.900 176.346 175.510 -0.106 0.000 1.107 115 N CA 0.980 53.975 53.050 -0.091 0.000 0.869 115 N CB 0.539 38.995 38.487 -0.052 0.000 0.983 115 N HN 0.663 nan 8.380 nan 0.000 0.487 116 G N 1.206 109.902 108.800 -0.174 0.000 2.796 116 G HA2 -0.213 3.749 3.960 0.003 0.000 0.571 116 G HA3 -0.213 3.749 3.960 0.003 0.000 0.571 116 G C -0.826 174.088 174.900 0.023 0.000 1.370 116 G CA -0.487 44.528 45.100 -0.141 0.000 0.856 116 G HN 0.086 nan 8.290 nan 0.000 0.538 117 M N 0.387 120.062 119.600 0.124 0.000 2.550 117 M HA 0.524 5.006 4.480 0.003 0.000 0.292 117 M C 0.714 177.042 176.300 0.046 0.000 1.221 117 M CA -0.403 54.951 55.300 0.090 0.000 0.873 117 M CB 2.639 35.313 32.600 0.124 0.000 1.727 117 M HN 1.102 nan 8.290 nan 0.000 0.459 118 T N -1.353 113.207 114.554 0.010 0.000 2.828 118 T HA 0.291 4.643 4.350 0.003 0.000 0.290 118 T C 1.072 175.759 174.700 -0.020 0.000 1.019 118 T CA -0.870 61.222 62.100 -0.013 0.000 1.031 118 T CB 0.889 69.752 68.868 -0.008 0.000 1.001 118 T HN 0.408 nan 8.240 nan 0.000 0.531 119 V N 1.124 121.017 119.914 -0.036 0.000 2.332 119 V HA -0.173 3.949 4.120 0.003 0.000 0.248 119 V C 2.826 178.922 176.094 0.005 0.000 1.055 119 V CA 2.433 64.730 62.300 -0.004 0.000 1.038 119 V CB -1.082 30.746 31.823 0.008 0.000 0.651 119 V HN 1.083 nan 8.190 nan 0.000 0.450 120 E N 0.108 120.327 120.200 0.032 0.000 2.058 120 E HA -0.284 4.068 4.350 0.003 0.000 0.194 120 E C 2.188 178.706 176.600 -0.136 0.000 0.997 120 E CA 1.847 58.274 56.400 0.045 0.000 0.801 120 E CB -0.112 29.668 29.700 0.133 0.000 0.746 120 E HN 0.726 nan 8.360 nan 0.000 0.450 121 E N 0.249 120.391 120.200 -0.097 0.000 2.077 121 E HA -0.189 4.163 4.350 0.003 0.000 0.193 121 E C 2.284 178.754 176.600 -0.216 0.000 0.989 121 E CA 1.129 57.444 56.400 -0.143 0.000 0.800 121 E CB -0.069 29.595 29.700 -0.060 0.000 0.746 121 E HN 0.333 nan 8.360 nan 0.000 0.452 122 L N 0.212 121.336 121.223 -0.165 0.000 2.093 122 L HA -0.199 4.143 4.340 0.003 0.000 0.208 122 L C 2.538 179.252 176.870 -0.260 0.000 1.085 122 L CA 0.659 55.397 54.840 -0.170 0.000 0.755 122 L CB -0.306 41.695 42.059 -0.097 0.000 0.904 122 L HN 0.313 nan 8.230 nan 0.000 0.435 123 C N -0.447 118.648 119.300 -0.341 0.000 2.440 123 C HA -0.149 4.312 4.460 0.003 0.000 0.278 123 C C 2.759 177.211 174.990 -0.896 0.000 1.295 123 C CA 0.831 59.551 59.018 -0.497 0.000 1.738 123 C CB -0.553 26.917 27.740 -0.449 0.000 1.987 123 C HN 0.546 nan 8.230 nan 0.000 0.492 124 E N 1.118 120.611 120.200 -1.178 0.000 2.028 124 E HA -0.180 4.172 4.350 0.003 0.000 0.191 124 E C 2.085 178.360 176.600 -0.542 0.000 0.988 124 E CA 2.043 57.694 56.400 -1.249 0.000 0.799 124 E CB -0.011 29.073 29.700 -1.027 0.000 0.755 124 E HN 0.519 nan 8.360 nan 0.000 0.447 125 V N -0.996 118.703 119.914 -0.359 0.000 2.759 125 V HA -0.119 4.003 4.120 0.003 0.000 0.256 125 V C 2.106 178.090 176.094 -0.183 0.000 1.080 125 V CA 1.677 63.852 62.300 -0.209 0.000 1.101 125 V CB -0.297 31.437 31.823 -0.148 0.000 0.698 125 V HN 0.090 nan 8.190 nan 0.000 0.477 126 S N 0.728 116.295 115.700 -0.222 0.000 2.399 126 S HA -0.001 4.471 4.470 0.003 0.000 0.231 126 S C 1.725 176.220 174.600 -0.175 0.000 1.022 126 S CA 2.172 60.256 58.200 -0.193 0.000 0.983 126 S CB -0.350 62.726 63.200 -0.206 0.000 0.803 126 S HN 0.683 nan 8.310 nan 0.000 0.480 127 I N 0.907 121.383 120.570 -0.157 0.000 2.499 127 I HA -0.091 4.081 4.170 0.003 0.000 0.243 127 I C 2.846 178.940 176.117 -0.039 0.000 1.085 127 I CA 1.381 62.637 61.300 -0.073 0.000 1.422 127 I CB -0.788 37.223 38.000 0.019 0.000 1.165 127 I HN 0.328 nan 8.210 nan 0.000 0.440 128 T N -0.621 113.908 114.554 -0.041 0.000 2.833 128 T HA -0.062 4.289 4.350 0.003 0.000 0.269 128 T C 1.481 176.168 174.700 -0.020 0.000 1.054 128 T CA 1.270 63.365 62.100 -0.009 0.000 1.135 128 T CB -0.174 68.691 68.868 -0.005 0.000 0.869 128 T HN 0.336 nan 8.240 nan 0.000 0.466 129 A N -0.131 122.661 122.820 -0.047 0.000 2.469 129 A HA 0.681 5.003 4.320 0.003 0.000 0.245 129 A C 1.225 178.781 177.584 -0.047 0.000 1.221 129 A CA 0.680 52.693 52.037 -0.039 0.000 0.946 129 A CB -0.092 18.883 19.000 -0.042 0.000 1.049 129 A HN 0.670 nan 8.150 nan 0.000 0.529 130 S N 0.979 116.640 115.700 -0.066 0.000 3.614 130 S HA -0.178 4.294 4.470 0.003 0.000 0.360 130 S C -0.209 174.349 174.600 -0.070 0.000 1.023 130 S CA 0.739 58.892 58.200 -0.079 0.000 1.114 130 S CB -1.699 61.467 63.200 -0.056 0.000 0.907 130 S HN 0.703 nan 8.310 nan 0.000 0.470 131 D N 0.870 121.222 120.400 -0.080 0.000 2.363 131 D HA 0.101 4.743 4.640 0.003 0.000 0.263 131 D C 1.319 177.587 176.300 -0.053 0.000 1.258 131 D CA -0.117 53.843 54.000 -0.068 0.000 0.907 131 D CB 0.370 41.116 40.800 -0.090 0.000 1.107 131 D HN 0.434 nan 8.370 nan 0.000 0.495 132 N N 2.470 121.161 118.700 -0.015 0.000 2.120 132 N HA -0.167 4.574 4.740 0.003 0.000 0.188 132 N C 1.805 177.333 175.510 0.029 0.000 1.024 132 N CA 0.712 53.782 53.050 0.034 0.000 0.852 132 N CB -0.573 37.947 38.487 0.055 0.000 1.003 132 N HN 0.518 nan 8.380 nan 0.000 0.424 133 C N 0.742 120.026 119.300 -0.027 0.000 2.453 133 C HA 0.102 4.564 4.460 0.003 0.000 0.277 133 C C 2.729 177.646 174.990 -0.121 0.000 1.262 133 C CA 1.120 60.092 59.018 -0.077 0.000 1.718 133 C CB -1.268 26.383 27.740 -0.149 0.000 2.031 133 C HN 0.467 nan 8.230 nan 0.000 0.480 134 A N 0.500 123.231 122.820 -0.148 0.000 1.908 134 A HA 0.047 4.368 4.320 0.003 0.000 0.218 134 A C 2.488 180.033 177.584 -0.064 0.000 1.181 134 A CA 2.423 54.371 52.037 -0.149 0.000 0.627 134 A CB -1.203 17.704 19.000 -0.155 0.000 0.818 134 A HN 0.884 nan 8.150 nan 0.000 0.445 135 A N -0.055 122.752 122.820 -0.022 0.000 1.902 135 A HA -0.189 4.133 4.320 0.003 0.000 0.217 135 A C 1.953 179.620 177.584 0.138 0.000 1.181 135 A CA 1.858 53.929 52.037 0.055 0.000 0.623 135 A CB -0.637 18.418 19.000 0.091 0.000 0.818 135 A HN 0.522 nan 8.150 nan 0.000 0.443 136 N N 0.155 118.956 118.700 0.169 0.000 2.120 136 N HA -0.092 4.650 4.740 0.003 0.000 0.188 136 N C 1.604 177.276 175.510 0.270 0.000 1.024 136 N CA 1.285 54.511 53.050 0.294 0.000 0.852 136 N CB -0.483 38.177 38.487 0.289 0.000 1.003 136 N HN 0.522 nan 8.380 nan 0.000 0.424 137 L N -0.132 121.164 121.223 0.122 0.000 2.083 137 L HA -0.104 4.237 4.340 0.003 0.000 0.209 137 L C 2.111 179.052 176.870 0.119 0.000 1.083 137 L CA 0.796 55.696 54.840 0.100 0.000 0.752 137 L CB -0.289 41.769 42.059 -0.003 0.000 0.899 137 L HN 0.167 nan 8.230 nan 0.000 0.433 138 M N -0.633 119.017 119.600 0.084 0.000 2.200 138 M HA -0.127 4.355 4.480 0.003 0.000 0.265 138 M C 2.342 178.678 176.300 0.060 0.000 1.066 138 M CA 1.575 56.920 55.300 0.074 0.000 1.127 138 M CB -0.869 31.748 32.600 0.030 0.000 1.379 138 M HN 0.241 nan 8.290 nan 0.000 0.420 139 L N -0.810 120.435 121.223 0.037 0.000 2.083 139 L HA -0.213 4.129 4.340 0.003 0.000 0.209 139 L C 2.749 179.620 176.870 0.002 0.000 1.083 139 L CA 1.133 55.899 54.840 -0.123 0.000 0.752 139 L CB -0.620 41.161 42.059 -0.463 0.000 0.899 139 L HN 0.307 nan 8.230 nan 0.000 0.433 140 R N 0.069 120.723 120.500 0.257 0.000 2.073 140 R HA -0.169 4.173 4.340 0.003 0.000 0.234 140 R C 2.240 178.663 176.300 0.205 0.000 1.134 140 R CA 1.398 57.713 56.100 0.358 0.000 0.952 140 R CB 0.014 30.505 30.300 0.318 0.000 0.850 140 R HN 0.286 nan 8.270 nan 0.000 0.433 141 E N 0.603 120.907 120.200 0.173 0.000 2.153 141 E HA -0.186 4.166 4.350 0.003 0.000 0.194 141 E C 2.066 178.720 176.600 0.090 0.000 0.988 141 E CA 0.973 57.484 56.400 0.184 0.000 0.811 141 E CB -0.126 29.751 29.700 0.295 0.000 0.746 141 E HN 0.429 nan 8.360 nan 0.000 0.466 142 L N -0.709 120.534 121.223 0.033 0.000 2.217 142 L HA -0.014 4.328 4.340 0.003 0.000 0.211 142 L C 1.632 178.496 176.870 -0.009 0.000 1.107 142 L CA 0.981 55.802 54.840 -0.031 0.000 0.783 142 L CB -0.107 41.907 42.059 -0.076 0.000 0.919 142 L HN 0.319 nan 8.230 nan 0.000 0.442 143 G N -1.264 107.556 108.800 0.033 0.000 2.183 143 G HA2 0.097 4.059 3.960 0.003 0.000 0.168 143 G HA3 0.097 4.059 3.960 0.003 0.000 0.168 143 G C 0.452 175.385 174.900 0.055 0.000 1.008 143 G CA -0.346 44.788 45.100 0.058 0.000 0.677 143 G HN 0.818 nan 8.290 nan 0.000 0.498 144 G N -0.797 107.976 108.800 -0.045 0.000 2.423 144 G HA2 0.420 4.382 3.960 0.003 0.000 0.684 144 G HA3 0.420 4.382 3.960 0.003 0.000 0.684 144 G C -1.059 173.584 174.900 -0.428 0.000 1.309 144 G CA 0.223 45.175 45.100 -0.248 0.000 0.950 144 G HN 0.577 nan 8.290 nan 0.000 0.587 145 P HA -0.119 nan 4.420 nan 0.000 0.217 145 P C 1.939 179.084 177.300 -0.258 0.000 1.148 145 P CA 2.566 65.356 63.100 -0.516 0.000 0.828 145 P CB -0.127 31.219 31.700 -0.589 0.000 0.783 146 A N 0.453 123.173 122.820 -0.167 0.000 2.019 146 A HA -0.004 4.317 4.320 0.003 0.000 0.219 146 A C 2.465 180.021 177.584 -0.047 0.000 1.164 146 A CA 1.736 53.725 52.037 -0.080 0.000 0.644 146 A CB -1.355 17.620 19.000 -0.041 0.000 0.805 146 A HN 0.248 nan 8.150 nan 0.000 0.449 147 A N -0.564 122.219 122.820 -0.062 0.000 2.019 147 A HA 0.042 4.364 4.320 0.003 0.000 0.219 147 A C 2.131 179.726 177.584 0.018 0.000 1.164 147 A CA 1.665 53.688 52.037 -0.023 0.000 0.644 147 A CB -0.615 18.355 19.000 -0.050 0.000 0.805 147 A HN 0.358 nan 8.150 nan 0.000 0.449 148 V N -0.622 119.284 119.914 -0.015 0.000 2.379 148 V HA -0.169 3.953 4.120 0.003 0.000 0.245 148 V C 2.692 178.861 176.094 0.125 0.000 1.044 148 V CA 2.314 64.653 62.300 0.063 0.000 1.036 148 V CB -1.110 30.720 31.823 0.011 0.000 0.664 148 V HN 0.578 nan 8.190 nan 0.000 0.453 149 T N -0.219 114.361 114.554 0.043 0.000 2.746 149 T HA -0.226 4.126 4.350 0.003 0.000 0.267 149 T C 2.046 176.779 174.700 0.054 0.000 1.039 149 T CA 1.733 63.856 62.100 0.039 0.000 1.142 149 T CB -0.261 68.606 68.868 -0.002 0.000 0.866 149 T HN 0.369 nan 8.240 nan 0.000 0.444 150 R N -0.172 120.362 120.500 0.058 0.000 2.096 150 R HA -0.096 4.246 4.340 0.003 0.000 0.235 150 R C 2.231 178.587 176.300 0.092 0.000 1.127 150 R CA 1.291 57.425 56.100 0.056 0.000 0.968 150 R CB -0.438 29.892 30.300 0.050 0.000 0.861 150 R HN 0.407 nan 8.270 nan 0.000 0.440 151 F N 1.228 121.170 119.950 -0.013 0.000 2.075 151 F HA -0.213 4.315 4.527 0.001 0.000 0.297 151 F C 2.070 177.872 175.800 0.003 0.000 1.113 151 F CA 1.896 59.893 58.000 -0.006 0.000 1.218 151 F CB -0.592 38.406 39.000 -0.003 0.000 0.984 151 F HN -0.072 nan 8.300 nan 0.000 0.472 152 V N -0.525 119.367 119.914 -0.037 0.000 2.515 152 V HA -0.170 3.952 4.120 0.003 0.000 0.250 152 V C 2.434 178.444 176.094 -0.139 0.000 1.058 152 V CA 1.607 63.818 62.300 -0.150 0.000 1.064 152 V CB -0.954 30.886 31.823 0.030 0.000 0.675 152 V HN 0.269 nan 8.190 nan 0.000 0.461 153 R N 1.875 122.332 120.500 -0.073 0.000 2.120 153 R HA -0.077 4.265 4.340 0.003 0.000 0.234 153 R C 2.720 178.965 176.300 -0.092 0.000 1.123 153 R CA 1.746 57.809 56.100 -0.062 0.000 0.975 153 R CB -1.123 29.160 30.300 -0.029 0.000 0.866 153 R HN 0.838 nan 8.270 nan 0.000 0.446 154 S N 0.314 115.937 115.700 -0.129 0.000 2.474 154 S HA -0.003 4.469 4.470 0.003 0.000 0.235 154 S C 1.804 176.298 174.600 -0.176 0.000 0.997 154 S CA 0.595 58.714 58.200 -0.134 0.000 0.949 154 S CB -0.193 62.932 63.200 -0.125 0.000 0.766 154 S HN 0.255 nan 8.310 nan 0.000 0.517 155 L N 0.688 121.769 121.223 -0.238 0.000 2.628 155 L HA 0.392 4.734 4.340 0.003 0.000 0.229 155 L C 1.788 178.583 176.870 -0.125 0.000 1.137 155 L CA 0.294 55.008 54.840 -0.210 0.000 0.909 155 L CB -0.406 41.477 42.059 -0.292 0.000 1.137 155 L HN 0.576 nan 8.230 nan 0.000 0.470 156 G N 0.056 108.795 108.800 -0.101 0.000 2.175 156 G HA2 -0.274 3.688 3.960 0.003 0.000 0.244 156 G HA3 -0.274 3.688 3.960 0.003 0.000 0.244 156 G C 0.074 174.937 174.900 -0.061 0.000 0.982 156 G CA 0.105 45.163 45.100 -0.070 0.000 0.641 156 G HN 0.380 nan 8.290 nan 0.000 0.527 157 D N 0.374 120.736 120.400 -0.065 0.000 2.339 157 D HA 0.427 5.069 4.640 0.003 0.000 0.241 157 D C 1.441 177.720 176.300 -0.035 0.000 1.183 157 D CA -0.422 53.552 54.000 -0.044 0.000 0.859 157 D CB 0.315 41.098 40.800 -0.029 0.000 1.067 157 D HN 0.439 nan 8.370 nan 0.000 0.484 158 R N 2.512 122.993 120.500 -0.032 0.000 2.393 158 R HA 0.143 4.485 4.340 0.003 0.000 0.244 158 R C 1.140 177.428 176.300 -0.019 0.000 0.920 158 R CA -0.120 55.964 56.100 -0.026 0.000 1.076 158 R CB 0.855 31.138 30.300 -0.029 0.000 1.119 158 R HN 0.259 nan 8.270 nan 0.000 0.524 159 V N -0.026 119.879 119.914 -0.015 0.000 2.599 159 V HA 0.000 4.122 4.120 0.003 0.000 0.237 159 V C 0.908 177.006 176.094 0.007 0.000 1.081 159 V CA 0.896 63.192 62.300 -0.007 0.000 1.107 159 V CB 0.314 32.130 31.823 -0.011 0.000 0.808 159 V HN 0.136 nan 8.190 nan 0.000 0.486 160 T N 4.230 118.795 114.554 0.018 0.000 2.905 160 T HA 0.258 4.610 4.350 0.003 0.000 0.299 160 T C -0.010 174.708 174.700 0.030 0.000 1.024 160 T CA 0.489 62.613 62.100 0.039 0.000 1.151 160 T CB -0.169 68.739 68.868 0.068 0.000 0.987 160 T HN 0.644 nan 8.240 nan 0.000 0.535 161 R N 1.751 122.265 120.500 0.024 0.000 2.604 161 R HA 0.703 5.045 4.340 0.003 0.000 0.270 161 R C -2.094 174.188 176.300 -0.030 0.000 1.052 161 R CA -1.140 54.960 56.100 -0.001 0.000 0.902 161 R CB 1.011 31.304 30.300 -0.012 0.000 1.233 161 R HN 0.429 nan 8.270 nan 0.000 0.455 162 L N 1.873 123.053 121.223 -0.072 0.000 2.356 162 L HA 0.487 4.829 4.340 0.003 0.000 0.277 162 L C -0.990 175.779 176.870 -0.169 0.000 0.996 162 L CA 0.156 54.894 54.840 -0.169 0.000 0.822 162 L CB 2.147 44.046 42.059 -0.267 0.000 1.256 162 L HN 0.891 nan 8.230 nan 0.000 0.413 163 D N 2.111 122.411 120.400 -0.167 0.000 2.457 163 D HA 0.248 4.890 4.640 0.003 0.000 0.254 163 D C -0.021 176.209 176.300 -0.116 0.000 1.097 163 D CA 0.061 53.990 54.000 -0.117 0.000 0.870 163 D CB 0.587 41.351 40.800 -0.060 0.000 1.253 163 D HN 0.384 nan 8.370 nan 0.000 0.500 164 R N -0.646 119.765 120.500 -0.149 0.000 2.960 164 R HA 0.581 4.923 4.340 0.003 0.000 0.249 164 R C -1.101 175.100 176.300 -0.165 0.000 1.192 164 R CA -0.904 55.167 56.100 -0.048 0.000 1.035 164 R CB 1.155 31.475 30.300 0.034 0.000 1.234 164 R HN -0.075 nan 8.270 nan 0.000 0.493 165 W N 0.316 121.563 121.300 -0.088 0.000 2.353 165 W HA 0.321 4.980 4.660 -0.003 0.000 0.377 165 W C 0.296 176.791 176.519 -0.039 0.000 1.375 165 W CA -0.468 56.833 57.345 -0.074 0.000 1.503 165 W CB 0.383 29.824 29.460 -0.032 0.000 1.345 165 W HN 0.140 nan 8.180 nan 0.000 0.683 166 E N 2.209 122.573 120.200 0.273 0.000 2.354 166 E HA 0.091 4.443 4.350 0.003 0.000 0.269 166 E C -1.594 175.105 176.600 0.166 0.000 1.036 166 E CA -1.311 55.208 56.400 0.197 0.000 0.876 166 E CB 1.096 30.920 29.700 0.206 0.000 1.009 166 E HN 0.120 nan 8.360 nan 0.000 0.416 167 P HA 0.135 nan 4.420 nan 0.000 0.267 167 P C 0.324 177.680 177.300 0.094 0.000 1.289 167 P CA 0.195 63.358 63.100 0.105 0.000 0.866 167 P CB 0.673 32.420 31.700 0.079 0.000 1.309 168 E N 1.123 121.379 120.200 0.094 0.000 2.160 168 E HA -0.165 4.187 4.350 0.003 0.000 0.195 168 E C 1.855 178.495 176.600 0.066 0.000 0.991 168 E CA 1.237 57.684 56.400 0.078 0.000 0.810 168 E CB -1.183 28.566 29.700 0.081 0.000 0.742 168 E HN 0.298 nan 8.360 nan 0.000 0.466 169 L N -0.442 120.813 121.223 0.053 0.000 2.447 169 L HA -0.059 4.282 4.340 0.003 0.000 0.225 169 L C 1.019 177.919 176.870 0.051 0.000 1.148 169 L CA 1.495 56.344 54.840 0.015 0.000 0.808 169 L CB -0.349 41.665 42.059 -0.076 0.000 0.928 169 L HN -0.024 nan 8.230 nan 0.000 0.448 170 N N 0.140 118.889 118.700 0.081 0.000 2.336 170 N HA -0.012 4.729 4.740 0.003 0.000 0.189 170 N C 1.840 177.415 175.510 0.109 0.000 1.113 170 N CA 0.850 53.959 53.050 0.099 0.000 0.858 170 N CB 0.114 38.663 38.487 0.104 0.000 0.970 170 N HN 0.693 nan 8.380 nan 0.000 0.471 171 S N 1.344 117.103 115.700 0.098 0.000 2.392 171 S HA -0.183 4.289 4.470 0.003 0.000 0.232 171 S C 1.420 176.128 174.600 0.180 0.000 1.041 171 S CA 1.048 59.325 58.200 0.128 0.000 1.026 171 S CB -0.420 62.836 63.200 0.094 0.000 0.845 171 S HN 0.397 nan 8.310 nan 0.000 0.465 172 A N -0.111 122.763 122.820 0.090 0.000 2.783 172 A HA -0.194 4.128 4.320 0.003 0.000 0.292 172 A C 0.081 177.499 177.584 -0.276 0.000 1.495 172 A CA 1.087 53.137 52.037 0.021 0.000 0.787 172 A CB -2.484 16.599 19.000 0.138 0.000 1.017 172 A HN 0.714 nan 8.150 nan 0.000 0.516 173 E N -0.482 119.525 120.200 -0.322 0.000 2.384 173 E HA 0.327 4.679 4.350 0.003 0.000 0.266 173 E C -1.064 175.243 176.600 -0.488 0.000 1.012 173 E CA -0.995 55.031 56.400 -0.623 0.000 0.901 173 E CB 0.292 29.845 29.700 -0.245 0.000 0.967 173 E HN 0.351 nan 8.360 nan 0.000 0.435 174 P HA -0.140 nan 4.420 nan 0.000 0.216 174 P C 1.011 178.192 177.300 -0.199 0.000 1.150 174 P CA 1.343 64.258 63.100 -0.309 0.000 0.843 174 P CB 0.274 31.828 31.700 -0.244 0.000 0.787 175 G N -1.216 107.484 108.800 -0.166 0.000 2.813 175 G HA2 -0.094 3.868 3.960 0.003 0.000 0.209 175 G HA3 -0.094 3.868 3.960 0.003 0.000 0.209 175 G C 0.643 175.487 174.900 -0.093 0.000 1.150 175 G CA -0.276 44.758 45.100 -0.110 0.000 0.785 175 G HN 0.214 nan 8.290 nan 0.000 0.535 176 R N 0.172 120.608 120.500 -0.107 0.000 2.438 176 R HA 0.333 4.675 4.340 0.003 0.000 0.287 176 R C 0.585 176.845 176.300 -0.066 0.000 1.077 176 R CA -0.246 55.808 56.100 -0.077 0.000 1.034 176 R CB 1.090 31.344 30.300 -0.076 0.000 0.993 176 R HN -0.045 nan 8.270 nan 0.000 0.459 177 V N 2.647 122.533 119.914 -0.048 0.000 3.431 177 V HA -0.033 4.089 4.120 0.003 0.000 0.253 177 V C 0.740 176.816 176.094 -0.029 0.000 1.184 177 V CA 1.001 63.278 62.300 -0.039 0.000 1.104 177 V CB 0.498 32.300 31.823 -0.035 0.000 0.799 177 V HN 0.998 nan 8.190 nan 0.000 0.462 178 T N -1.258 113.279 114.554 -0.028 0.000 2.860 178 T HA 0.100 4.452 4.350 0.003 0.000 0.299 178 T C 0.287 174.972 174.700 -0.025 0.000 1.045 178 T CA 0.040 62.125 62.100 -0.026 0.000 1.071 178 T CB 0.642 69.496 68.868 -0.025 0.000 0.985 178 T HN 0.492 nan 8.240 nan 0.000 0.537 179 D N 0.116 120.496 120.400 -0.034 0.000 2.708 179 D HA -0.161 4.481 4.640 0.003 0.000 0.236 179 D C 0.302 176.608 176.300 0.010 0.000 1.146 179 D CA 1.346 55.327 54.000 -0.032 0.000 0.662 179 D CB -2.032 38.741 40.800 -0.045 0.000 1.059 179 D HN 0.984 nan 8.370 nan 0.000 0.428 180 T N -3.719 110.845 114.554 0.017 0.000 2.940 180 T HA 0.755 5.107 4.350 0.003 0.000 0.288 180 T C 0.129 174.863 174.700 0.058 0.000 1.045 180 T CA -0.476 61.651 62.100 0.046 0.000 1.018 180 T CB 3.444 72.329 68.868 0.028 0.000 1.151 180 T HN 0.077 nan 8.240 nan 0.000 0.529 181 T N -0.461 114.145 114.554 0.087 0.000 2.711 181 T HA 0.667 5.019 4.350 0.003 0.000 0.302 181 T C -1.501 173.268 174.700 0.115 0.000 1.373 181 T CA -0.304 61.843 62.100 0.077 0.000 1.000 181 T CB 1.216 70.125 68.868 0.068 0.000 1.483 181 T HN 1.293 nan 8.240 nan 0.000 0.499 182 S N 0.784 116.531 115.700 0.078 0.000 2.600 182 S HA 0.654 5.126 4.470 0.003 0.000 0.300 182 S C -2.361 172.254 174.600 0.025 0.000 1.087 182 S CA -1.312 56.951 58.200 0.106 0.000 0.965 182 S CB 1.731 64.965 63.200 0.057 0.000 1.089 182 S HN 0.466 nan 8.310 nan 0.000 0.496 183 P HA -0.082 nan 4.420 nan 0.000 0.216 183 P C 1.582 178.869 177.300 -0.023 0.000 1.150 183 P CA 0.968 64.059 63.100 -0.014 0.000 0.837 183 P CB 0.072 31.785 31.700 0.023 0.000 0.786 184 R N -0.193 120.221 120.500 -0.142 0.000 2.066 184 R HA -0.102 4.240 4.340 0.003 0.000 0.232 184 R C 2.107 178.240 176.300 -0.279 0.000 1.131 184 R CA 1.711 57.528 56.100 -0.471 0.000 0.955 184 R CB -0.905 29.091 30.300 -0.506 0.000 0.851 184 R HN 0.051 nan 8.270 nan 0.000 0.432 185 A N 1.000 123.735 122.820 -0.142 0.000 1.883 185 A HA -0.193 4.128 4.320 0.003 0.000 0.217 185 A C 2.068 179.638 177.584 -0.024 0.000 1.186 185 A CA 1.510 53.503 52.037 -0.074 0.000 0.624 185 A CB -0.569 18.411 19.000 -0.033 0.000 0.822 185 A HN 0.400 nan 8.150 nan 0.000 0.444 186 I N -0.354 120.205 120.570 -0.019 0.000 2.394 186 I HA -0.126 4.046 4.170 0.003 0.000 0.251 186 I C 2.342 178.456 176.117 -0.004 0.000 1.136 186 I CA 1.902 63.197 61.300 -0.008 0.000 1.425 186 I CB -0.338 37.607 38.000 -0.092 0.000 1.079 186 I HN 0.298 nan 8.210 nan 0.000 0.425 187 T N 0.246 114.805 114.554 0.009 0.000 2.777 187 T HA -0.168 4.184 4.350 0.003 0.000 0.266 187 T C 2.061 176.850 174.700 0.148 0.000 1.040 187 T CA 1.357 63.523 62.100 0.110 0.000 1.141 187 T CB -0.220 68.811 68.868 0.271 0.000 0.868 187 T HN 0.335 nan 8.240 nan 0.000 0.444 188 R N 0.605 121.144 120.500 0.065 0.000 2.066 188 R HA -0.108 4.234 4.340 0.003 0.000 0.232 188 R C 2.357 178.712 176.300 0.090 0.000 1.131 188 R CA 1.744 57.875 56.100 0.051 0.000 0.955 188 R CB -0.559 29.718 30.300 -0.039 0.000 0.851 188 R HN 0.258 nan 8.270 nan 0.000 0.432 189 T N 0.247 114.866 114.554 0.108 0.000 2.708 189 T HA -0.151 4.201 4.350 0.003 0.000 0.266 189 T C 1.465 176.300 174.700 0.226 0.000 1.037 189 T CA 1.456 63.639 62.100 0.137 0.000 1.146 189 T CB -0.434 68.528 68.868 0.157 0.000 0.865 189 T HN 0.258 nan 8.240 nan 0.000 0.435 190 Y N 1.564 121.908 120.300 0.072 0.000 2.207 190 Y HA -0.022 4.529 4.550 0.002 0.000 0.287 190 Y C 2.684 178.631 175.900 0.079 0.000 1.156 190 Y CA 0.712 58.864 58.100 0.087 0.000 1.182 190 Y CB -1.054 37.461 38.460 0.092 0.000 0.979 190 Y HN 0.266 nan 8.280 nan 0.000 0.521 191 G N -0.510 108.433 108.800 0.239 0.000 2.418 191 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 191 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 191 G C 1.856 176.825 174.900 0.114 0.000 1.158 191 G CA 0.669 45.867 45.100 0.165 0.000 0.771 191 G HN 0.275 nan 8.290 nan 0.000 0.545 192 R N -0.272 120.285 120.500 0.094 0.000 2.096 192 R HA 0.078 4.420 4.340 0.003 0.000 0.235 192 R C 2.600 178.927 176.300 0.045 0.000 1.127 192 R CA 0.749 56.881 56.100 0.053 0.000 0.968 192 R CB -0.407 29.904 30.300 0.019 0.000 0.861 192 R HN 0.354 nan 8.270 nan 0.000 0.440 193 L N -0.122 121.131 121.223 0.050 0.000 2.044 193 L HA -0.125 4.216 4.340 0.003 0.000 0.205 193 L C 2.354 179.244 176.870 0.032 0.000 1.075 193 L CA 1.012 55.874 54.840 0.037 0.000 0.747 193 L CB -0.347 41.716 42.059 0.007 0.000 0.903 193 L HN -0.001 nan 8.230 nan 0.000 0.435 194 V N -0.406 119.535 119.914 0.046 0.000 2.446 194 V HA -0.141 3.981 4.120 0.003 0.000 0.244 194 V C 2.000 178.153 176.094 0.097 0.000 1.039 194 V CA 1.290 63.635 62.300 0.075 0.000 1.045 194 V CB -0.031 31.857 31.823 0.107 0.000 0.681 194 V HN 0.326 nan 8.190 nan 0.000 0.459 195 L N -0.849 120.426 121.223 0.085 0.000 2.575 195 L HA 0.397 4.739 4.340 0.003 0.000 0.228 195 L C 1.580 178.490 176.870 0.066 0.000 1.075 195 L CA 0.529 55.420 54.840 0.084 0.000 0.867 195 L CB -0.364 41.734 42.059 0.065 0.000 1.097 195 L HN 0.399 nan 8.230 nan 0.000 0.485 196 G N 0.285 109.120 108.800 0.059 0.000 2.531 196 G HA2 0.141 4.103 3.960 0.003 0.000 0.253 196 G HA3 0.141 4.103 3.960 0.003 0.000 0.253 196 G C -0.298 174.621 174.900 0.031 0.000 1.439 196 G CA 0.168 45.294 45.100 0.044 0.000 1.056 196 G HN 0.277 nan 8.290 nan 0.000 0.555 197 D N -1.642 118.770 120.400 0.020 0.000 2.643 197 D HA 0.347 4.989 4.640 0.003 0.000 0.244 197 D C 1.511 177.816 176.300 0.009 0.000 1.257 197 D CA 0.318 54.327 54.000 0.014 0.000 0.831 197 D CB 0.329 41.135 40.800 0.010 0.000 1.043 197 D HN 0.313 nan 8.370 nan 0.000 0.488 198 A N 0.224 123.050 122.820 0.009 0.000 1.972 198 A HA 0.097 4.419 4.320 0.003 0.000 0.219 198 A C 1.033 178.639 177.584 0.036 0.000 1.169 198 A CA 0.698 52.736 52.037 0.001 0.000 0.635 198 A CB -0.182 18.814 19.000 -0.008 0.000 0.810 198 A HN 0.385 nan 8.150 nan 0.000 0.446 199 L N -0.468 120.780 121.223 0.041 0.000 2.303 199 L HA 0.327 4.668 4.340 0.003 0.000 0.266 199 L C -0.395 176.486 176.870 0.018 0.000 1.011 199 L CA -1.234 53.631 54.840 0.042 0.000 0.818 199 L CB 1.454 43.533 42.059 0.034 0.000 1.326 199 L HN 0.404 nan 8.230 nan 0.000 0.435 200 N N 0.247 118.954 118.700 0.011 0.000 2.467 200 N HA 0.228 4.969 4.740 0.003 0.000 0.262 200 N C -2.327 173.176 175.510 -0.010 0.000 1.234 200 N CA -1.576 51.475 53.050 0.002 0.000 0.952 200 N CB 0.060 38.549 38.487 0.003 0.000 1.158 200 N HN 0.172 nan 8.380 nan 0.000 0.463 201 P HA -0.267 nan 4.420 nan 0.000 0.218 201 P C 1.294 178.570 177.300 -0.039 0.000 1.154 201 P CA 1.803 64.890 63.100 -0.021 0.000 0.872 201 P CB 0.097 31.788 31.700 -0.016 0.000 0.790 202 R N -0.291 120.186 120.500 -0.038 0.000 2.066 202 R HA -0.140 4.201 4.340 0.003 0.000 0.232 202 R C 1.645 177.894 176.300 -0.085 0.000 1.131 202 R CA 1.920 57.988 56.100 -0.053 0.000 0.955 202 R CB -0.722 29.558 30.300 -0.033 0.000 0.851 202 R HN 0.078 nan 8.270 nan 0.000 0.432 203 D N 0.064 120.422 120.400 -0.070 0.000 2.144 203 D HA -0.165 4.477 4.640 0.003 0.000 0.200 203 D C 1.937 178.154 176.300 -0.138 0.000 0.978 203 D CA 1.005 54.947 54.000 -0.098 0.000 0.833 203 D CB -0.214 40.560 40.800 -0.042 0.000 0.961 203 D HN 0.271 nan 8.370 nan 0.000 0.470 204 R N 0.725 121.173 120.500 -0.088 0.000 2.081 204 R HA -0.072 4.270 4.340 0.003 0.000 0.235 204 R C 2.283 178.509 176.300 -0.123 0.000 1.131 204 R CA 0.955 57.008 56.100 -0.078 0.000 0.960 204 R CB 0.049 30.331 30.300 -0.030 0.000 0.856 204 R HN -0.033 nan 8.270 nan 0.000 0.436 205 R N 0.724 121.147 120.500 -0.129 0.000 2.096 205 R HA -0.112 4.229 4.340 0.003 0.000 0.235 205 R C 2.201 178.340 176.300 -0.268 0.000 1.127 205 R CA 1.345 57.353 56.100 -0.153 0.000 0.968 205 R CB -0.333 29.896 30.300 -0.118 0.000 0.861 205 R HN 0.332 nan 8.270 nan 0.000 0.440 206 L N 0.511 121.512 121.223 -0.370 0.000 2.005 206 L HA -0.216 4.125 4.340 0.003 0.000 0.207 206 L C 2.558 178.751 176.870 -1.128 0.000 1.072 206 L CA 0.827 55.241 54.840 -0.711 0.000 0.744 206 L CB -0.436 41.204 42.059 -0.699 0.000 0.895 206 L HN 0.201 nan 8.230 nan 0.000 0.433 207 L N -0.550 120.204 121.223 -0.782 0.000 2.042 207 L HA -0.230 4.112 4.340 0.003 0.000 0.210 207 L C 2.452 179.170 176.870 -0.253 0.000 1.076 207 L CA 2.116 56.652 54.840 -0.507 0.000 0.749 207 L CB -0.661 41.274 42.059 -0.207 0.000 0.893 207 L HN 0.188 nan 8.230 nan 0.000 0.432 208 T N -1.054 113.388 114.554 -0.188 0.000 2.788 208 T HA -0.164 4.188 4.350 0.003 0.000 0.268 208 T C 2.051 176.721 174.700 -0.049 0.000 1.044 208 T CA 1.505 63.579 62.100 -0.044 0.000 1.139 208 T CB -0.471 68.393 68.868 -0.006 0.000 0.867 208 T HN 0.683 nan 8.240 nan 0.000 0.454 209 S N 0.475 116.073 115.700 -0.170 0.000 2.399 209 S HA -0.137 4.335 4.470 0.003 0.000 0.231 209 S C 1.801 176.444 174.600 0.071 0.000 1.022 209 S CA 0.725 58.869 58.200 -0.094 0.000 0.983 209 S CB -0.701 62.406 63.200 -0.156 0.000 0.803 209 S HN 0.568 nan 8.310 nan 0.000 0.480 210 W N 1.607 122.916 121.300 0.015 0.000 2.409 210 W HA 0.283 4.945 4.660 0.003 0.000 0.299 210 W C 2.260 178.795 176.519 0.027 0.000 1.203 210 W CA -0.352 57.000 57.345 0.012 0.000 1.298 210 W CB -1.310 28.148 29.460 -0.003 0.000 1.127 210 W HN 0.328 nan 8.180 nan 0.000 0.528 211 L N -0.195 121.177 121.223 0.248 0.000 2.046 211 L HA -0.206 4.135 4.340 0.003 0.000 0.208 211 L C 2.379 179.360 176.870 0.185 0.000 1.077 211 L CA 1.083 56.041 54.840 0.197 0.000 0.747 211 L CB -0.970 41.199 42.059 0.183 0.000 0.896 211 L HN -0.109 nan 8.230 nan 0.000 0.432 212 L N -0.547 120.774 121.223 0.163 0.000 2.275 212 L HA -0.114 4.228 4.340 0.003 0.000 0.215 212 L C 2.258 179.200 176.870 0.120 0.000 1.119 212 L CA 0.665 55.588 54.840 0.139 0.000 0.790 212 L CB -0.432 41.672 42.059 0.075 0.000 0.919 212 L HN 0.212 nan 8.230 nan 0.000 0.443 213 A N -0.894 122.006 122.820 0.132 0.000 2.345 213 A HA 0.030 4.352 4.320 0.003 0.000 0.225 213 A C 0.696 178.338 177.584 0.096 0.000 1.243 213 A CA -0.272 51.833 52.037 0.113 0.000 0.875 213 A CB -0.559 18.521 19.000 0.133 0.000 0.929 213 A HN 0.355 nan 8.150 nan 0.000 0.502 214 N N 0.831 119.594 118.700 0.105 0.000 2.407 214 N HA 0.049 4.791 4.740 0.003 0.000 0.250 214 N C 1.079 176.626 175.510 0.062 0.000 1.236 214 N CA 1.453 54.552 53.050 0.081 0.000 0.879 214 N CB 0.713 39.256 38.487 0.093 0.000 1.088 214 N HN 0.243 nan 8.380 nan 0.000 0.450 215 T N -2.397 112.181 114.554 0.040 0.000 3.040 215 T HA 0.044 4.396 4.350 0.003 0.000 0.266 215 T C 1.151 175.864 174.700 0.023 0.000 1.005 215 T CA 0.406 62.525 62.100 0.031 0.000 0.906 215 T CB -0.496 68.384 68.868 0.021 0.000 1.082 215 T HN 0.536 nan 8.240 nan 0.000 0.531 216 T N -1.475 113.089 114.554 0.018 0.000 3.086 216 T HA 0.252 4.604 4.350 0.003 0.000 0.250 216 T C 1.573 176.274 174.700 0.001 0.000 1.074 216 T CA 0.287 62.390 62.100 0.005 0.000 0.988 216 T CB 0.003 68.866 68.868 -0.008 0.000 0.988 216 T HN 0.219 nan 8.240 nan 0.000 0.530 217 S N 0.131 115.842 115.700 0.018 0.000 2.597 217 S HA 0.360 4.832 4.470 0.003 0.000 0.224 217 S C 2.081 176.704 174.600 0.038 0.000 0.955 217 S CA 0.213 58.425 58.200 0.020 0.000 0.933 217 S CB -0.861 62.372 63.200 0.056 0.000 0.788 217 S HN 0.683 nan 8.310 nan 0.000 0.488 218 G N 1.484 110.302 108.800 0.030 0.000 2.505 218 G HA2 -0.202 3.760 3.960 0.003 0.000 0.220 218 G HA3 -0.202 3.760 3.960 0.003 0.000 0.220 218 G C 0.999 175.915 174.900 0.026 0.000 1.145 218 G CA 1.125 46.243 45.100 0.030 0.000 0.761 218 G HN 0.562 nan 8.290 nan 0.000 0.571 219 D N -0.777 119.634 120.400 0.018 0.000 2.369 219 D HA 0.172 4.813 4.640 0.003 0.000 0.211 219 D C 1.903 178.216 176.300 0.022 0.000 1.077 219 D CA 0.035 54.045 54.000 0.016 0.000 0.842 219 D CB 0.708 41.512 40.800 0.008 0.000 0.947 219 D HN 0.319 nan 8.370 nan 0.000 0.509 220 R N -0.603 119.915 120.500 0.030 0.000 2.188 220 R HA 0.258 4.600 4.340 0.003 0.000 0.118 220 R C 1.525 177.928 176.300 0.171 0.000 1.695 220 R CA -0.663 55.463 56.100 0.043 0.000 1.482 220 R CB -0.257 30.006 30.300 -0.062 0.000 1.232 220 R HN -0.160 nan 8.270 nan 0.000 0.459 221 F N 1.982 121.927 119.950 -0.009 0.000 2.120 221 F HA -0.152 4.377 4.527 0.003 0.000 0.300 221 F C 2.446 178.238 175.800 -0.015 0.000 1.095 221 F CA 1.451 59.444 58.000 -0.012 0.000 1.249 221 F CB -0.628 38.379 39.000 0.012 0.000 0.995 221 F HN 0.161 nan 8.300 nan 0.000 0.480 222 R N 0.659 121.281 120.500 0.203 0.000 2.148 222 R HA -0.032 4.310 4.340 0.003 0.000 0.227 222 R C 2.030 178.360 176.300 0.050 0.000 1.103 222 R CA 1.300 57.466 56.100 0.110 0.000 0.983 222 R CB -0.707 29.651 30.300 0.097 0.000 0.874 222 R HN 0.143 nan 8.270 nan 0.000 0.451 223 A N -1.205 121.645 122.820 0.050 0.000 2.072 223 A HA 0.161 4.483 4.320 0.003 0.000 0.216 223 A C 2.055 179.628 177.584 -0.019 0.000 1.156 223 A CA 1.051 53.096 52.037 0.013 0.000 0.701 223 A CB -0.472 18.539 19.000 0.019 0.000 0.816 223 A HN 0.461 nan 8.150 nan 0.000 0.458 224 G N -0.933 107.857 108.800 -0.016 0.000 2.744 224 G HA2 0.358 4.320 3.960 0.003 0.000 0.211 224 G HA3 0.358 4.320 3.960 0.003 0.000 0.211 224 G C 0.522 175.303 174.900 -0.199 0.000 1.146 224 G CA -0.121 44.930 45.100 -0.081 0.000 0.787 224 G HN 0.350 nan 8.290 nan 0.000 0.534 225 L N 1.099 122.187 121.223 -0.224 0.000 2.343 225 L HA 0.377 4.718 4.340 0.003 0.000 0.275 225 L C -2.209 174.406 176.870 -0.425 0.000 1.056 225 L CA -2.108 52.470 54.840 -0.437 0.000 0.804 225 L CB 1.563 43.418 42.059 -0.341 0.000 1.203 225 L HN -0.151 nan 8.230 nan 0.000 0.440 226 P HA -0.044 nan 4.420 nan 0.000 0.266 226 P C -0.167 177.021 177.300 -0.186 0.000 1.195 226 P CA -0.143 62.694 63.100 -0.438 0.000 0.768 226 P CB 0.397 31.743 31.700 -0.591 0.000 0.838 227 D N 1.548 121.912 120.400 -0.060 0.000 2.384 227 D HA -0.190 4.452 4.640 0.003 0.000 0.222 227 D C 0.526 176.883 176.300 0.096 0.000 0.976 227 D CA 1.045 55.058 54.000 0.021 0.000 0.915 227 D CB -0.583 40.226 40.800 0.015 0.000 0.896 227 D HN 0.372 nan 8.370 nan 0.000 0.523 228 D N -1.795 118.700 120.400 0.159 0.000 2.340 228 D HA -0.018 4.624 4.640 0.003 0.000 0.217 228 D C -0.412 176.101 176.300 0.356 0.000 1.081 228 D CA -0.594 53.536 54.000 0.217 0.000 0.842 228 D CB -0.784 40.121 40.800 0.176 0.000 0.934 228 D HN 0.110 nan 8.370 nan 0.000 0.511 229 W N 1.467 122.793 121.300 0.042 0.000 2.351 229 W HA 0.440 5.101 4.660 0.003 0.000 0.311 229 W C 0.343 176.924 176.519 0.103 0.000 1.168 229 W CA -0.952 56.435 57.345 0.069 0.000 1.200 229 W CB 0.991 30.475 29.460 0.039 0.000 1.221 229 W HN -0.342 nan 8.180 nan 0.000 0.519 230 T N 4.779 119.538 114.554 0.342 0.000 2.884 230 T HA 0.398 4.749 4.350 0.003 0.000 0.298 230 T C -0.862 174.092 174.700 0.424 0.000 0.998 230 T CA -0.127 62.154 62.100 0.301 0.000 1.124 230 T CB 0.449 69.433 68.868 0.195 0.000 0.931 230 T HN 0.247 nan 8.240 nan 0.000 0.531 231 L N 2.773 124.201 121.223 0.342 0.000 2.410 231 L HA 0.772 5.114 4.340 0.003 0.000 0.270 231 L C -0.273 176.793 176.870 0.327 0.000 0.983 231 L CA -0.184 54.862 54.840 0.343 0.000 0.822 231 L CB 1.781 44.002 42.059 0.270 0.000 1.285 231 L HN 0.686 nan 8.230 nan 0.000 0.409 232 G N 3.589 112.610 108.800 0.368 0.000 2.574 232 G HA2 0.621 4.583 3.960 0.003 0.000 0.306 232 G HA3 0.621 4.583 3.960 0.003 0.000 0.306 232 G C -1.671 173.399 174.900 0.284 0.000 1.334 232 G CA -0.224 45.066 45.100 0.318 0.000 0.954 232 G HN 0.752 nan 8.290 nan 0.000 0.500 233 D N 0.571 121.119 120.400 0.245 0.000 2.596 233 D HA 0.621 5.263 4.640 0.003 0.000 0.262 233 D C -1.181 175.226 176.300 0.179 0.000 1.210 233 D CA -0.956 53.191 54.000 0.244 0.000 0.873 233 D CB 2.360 43.314 40.800 0.258 0.000 1.408 233 D HN 0.283 nan 8.370 nan 0.000 0.441 234 K N -0.010 120.487 120.400 0.162 0.000 2.443 234 K HA 0.523 4.845 4.320 0.003 0.000 0.252 234 K C -0.842 175.749 176.600 -0.016 0.000 0.933 234 K CA -0.328 56.019 56.287 0.100 0.000 0.792 234 K CB 1.597 34.216 32.500 0.198 0.000 1.185 234 K HN 0.629 nan 8.250 nan 0.000 0.425 235 T N -0.328 114.195 114.554 -0.052 0.000 2.936 235 T HA 0.874 5.226 4.350 0.003 0.000 0.282 235 T C 0.146 174.807 174.700 -0.066 0.000 1.003 235 T CA -0.812 61.226 62.100 -0.104 0.000 1.005 235 T CB 1.656 70.466 68.868 -0.098 0.000 1.097 235 T HN 0.597 nan 8.240 nan 0.000 0.532 236 G N -0.879 107.883 108.800 -0.064 0.000 2.766 236 G HA2 0.701 4.663 3.960 0.003 0.000 0.297 236 G HA3 0.701 4.663 3.960 0.003 0.000 0.297 236 G C -1.495 173.402 174.900 -0.005 0.000 1.431 236 G CA -0.542 44.548 45.100 -0.016 0.000 1.042 236 G HN 1.100 nan 8.290 nan 0.000 0.542 237 A N 0.494 123.327 122.820 0.021 0.000 2.488 237 A HA 1.003 5.325 4.320 0.003 0.000 0.298 237 A C 0.022 177.640 177.584 0.055 0.000 1.044 237 A CA 0.027 52.082 52.037 0.031 0.000 0.693 237 A CB 1.853 20.862 19.000 0.015 0.000 1.272 237 A HN 2.022 nan 8.150 nan 0.000 0.402 241 Y N 0.608 120.925 120.300 0.029 0.000 3.929 241 Y HA -0.231 4.321 4.550 0.003 0.000 0.225 241 Y C 1.165 177.087 175.900 0.037 0.000 1.200 241 Y CA 1.831 59.949 58.100 0.029 0.000 1.791 241 Y CB -1.730 36.748 38.460 0.029 0.000 1.561 241 Y HN 1.134 nan 8.280 nan 0.000 0.657 242 G N 0.196 109.054 108.800 0.095 0.000 2.258 242 G HA2 -0.318 3.644 3.960 0.003 0.000 0.274 242 G HA3 -0.318 3.644 3.960 0.003 0.000 0.274 242 G C 0.330 175.291 174.900 0.101 0.000 1.021 242 G CA 0.600 45.747 45.100 0.079 0.000 0.798 242 G HN 1.172 nan 8.290 nan 0.000 0.507 243 T N -2.046 112.582 114.554 0.123 0.000 2.930 243 T HA 0.481 4.833 4.350 0.003 0.000 0.306 243 T C -0.038 174.705 174.700 0.071 0.000 1.045 243 T CA -0.045 62.126 62.100 0.119 0.000 1.134 243 T CB 1.999 70.948 68.868 0.135 0.000 0.961 243 T HN 0.448 nan 8.240 nan 0.000 0.545 244 N N 2.215 120.944 118.700 0.049 0.000 2.655 244 N HA 0.283 5.024 4.740 0.003 0.000 0.277 244 N C -1.807 173.677 175.510 -0.045 0.000 1.177 244 N CA -0.560 52.490 53.050 0.000 0.000 0.882 244 N CB 1.111 39.599 38.487 0.002 0.000 1.481 244 N HN 0.646 nan 8.380 nan 0.000 0.547 245 N N 1.288 119.939 118.700 -0.082 0.000 2.362 245 N HA 0.494 5.236 4.740 0.003 0.000 0.299 245 N C -1.569 173.784 175.510 -0.261 0.000 1.170 245 N CA -0.389 52.570 53.050 -0.151 0.000 0.825 245 N CB 1.793 40.214 38.487 -0.110 0.000 1.299 245 N HN 0.439 nan 8.380 nan 0.000 0.502 246 D N -0.248 119.907 120.400 -0.409 0.000 2.966 246 D HA 0.601 5.243 4.640 0.003 0.000 0.222 246 D C -1.676 174.281 176.300 -0.572 0.000 1.292 246 D CA -0.289 53.282 54.000 -0.716 0.000 0.907 246 D CB 1.857 41.779 40.800 -1.464 0.000 1.621 246 D HN 0.582 nan 8.370 nan 0.000 0.557 247 A N 1.773 124.419 122.820 -0.289 0.000 2.398 247 A HA 0.932 5.254 4.320 0.003 0.000 0.301 247 A C -0.063 177.595 177.584 0.125 0.000 1.041 247 A CA 0.065 52.032 52.037 -0.116 0.000 0.711 247 A CB 1.784 20.469 19.000 -0.526 0.000 1.240 247 A HN 0.639 nan 8.150 nan 0.000 0.420 248 G N -0.574 108.394 108.800 0.280 0.000 2.494 248 G HA2 0.593 4.555 3.960 0.003 0.000 0.308 248 G HA3 0.593 4.555 3.960 0.003 0.000 0.308 248 G C -1.854 173.167 174.900 0.202 0.000 1.263 248 G CA -0.049 45.252 45.100 0.334 0.000 0.840 248 G HN 1.316 nan 8.290 nan 0.000 0.479 249 V N -0.099 119.877 119.914 0.104 0.000 2.709 249 V HA 0.773 4.895 4.120 0.003 0.000 0.308 249 V C -0.351 175.579 176.094 -0.272 0.000 1.062 249 V CA -0.495 61.690 62.300 -0.191 0.000 0.901 249 V CB 1.752 33.366 31.823 -0.347 0.000 1.003 249 V HN 0.974 nan 8.190 nan 0.000 0.425 250 T N 4.103 118.426 114.554 -0.384 0.000 2.876 250 T HA 0.569 4.921 4.350 0.003 0.000 0.289 250 T C -1.678 172.816 174.700 -0.343 0.000 1.014 250 T CA -0.328 61.694 62.100 -0.130 0.000 0.986 250 T CB 1.085 70.041 68.868 0.147 0.000 1.021 250 T HN 0.596 nan 8.240 nan 0.000 0.458 251 W N 5.877 127.128 121.300 -0.081 0.000 2.338 251 W HA 0.314 4.976 4.660 0.003 0.000 0.315 251 W C -2.637 173.632 176.519 -0.416 0.000 1.005 251 W CA -1.948 55.264 57.345 -0.220 0.000 1.380 251 W CB 1.244 30.628 29.460 -0.126 0.000 1.235 251 W HN 0.543 nan 8.180 nan 0.000 0.409 255 G N 1.719 110.479 108.800 -0.067 0.000 2.155 255 G HA2 -0.260 3.702 3.960 0.003 0.000 0.257 255 G HA3 -0.260 3.702 3.960 0.003 0.000 0.257 255 G C 0.245 175.103 174.900 -0.069 0.000 0.983 255 G CA 0.569 45.636 45.100 -0.055 0.000 0.676 255 G HN 0.697 nan 8.290 nan 0.000 0.528 256 R N -0.519 119.919 120.500 -0.103 0.000 2.930 256 R HA 0.794 5.135 4.340 0.003 0.000 0.257 256 R C 0.435 176.680 176.300 -0.091 0.000 1.107 256 R CA -0.474 55.553 56.100 -0.121 0.000 0.999 256 R CB 1.073 31.252 30.300 -0.203 0.000 1.209 256 R HN 0.527 nan 8.270 nan 0.000 0.486 257 A N 2.303 125.054 122.820 -0.115 0.000 2.425 257 A HA 0.321 4.642 4.320 0.003 0.000 0.242 257 A C -2.008 175.430 177.584 -0.243 0.000 1.077 257 A CA -1.046 50.920 52.037 -0.117 0.000 0.781 257 A CB -0.397 18.521 19.000 -0.138 0.000 1.020 257 A HN 0.418 nan 8.150 nan 0.000 0.494 258 P HA 0.340 nan 4.420 nan 0.000 0.272 258 P C -0.905 176.061 177.300 -0.556 0.000 1.223 258 P CA 0.212 62.885 63.100 -0.712 0.000 0.784 258 P CB 0.652 31.702 31.700 -1.082 0.000 0.923 259 I N 1.301 121.547 120.570 -0.540 0.000 2.433 259 I HA 0.265 4.437 4.170 0.003 0.000 0.292 259 I C -0.120 175.810 176.117 -0.311 0.000 1.001 259 I CA -1.153 59.916 61.300 -0.385 0.000 1.119 259 I CB 2.141 39.984 38.000 -0.261 0.000 1.289 259 I HN -0.006 nan 8.210 nan 0.000 0.438 260 V N 7.117 126.909 119.914 -0.204 0.000 2.394 260 V HA 0.533 4.655 4.120 0.003 0.000 0.282 260 V C -0.125 175.974 176.094 0.009 0.000 1.031 260 V CA -0.579 61.690 62.300 -0.052 0.000 0.881 260 V CB 1.266 33.133 31.823 0.074 0.000 0.982 260 V HN 0.551 nan 8.190 nan 0.000 0.451 261 L N 2.327 123.569 121.223 0.032 0.000 2.434 261 L HA 0.975 5.317 4.340 0.003 0.000 0.260 261 L C -0.737 176.234 176.870 0.169 0.000 0.983 261 L CA -0.356 54.509 54.840 0.042 0.000 0.820 261 L CB 2.757 44.748 42.059 -0.114 0.000 1.361 261 L HN 0.455 nan 8.230 nan 0.000 0.410 262 T N 1.589 116.244 114.554 0.168 0.000 2.916 262 T HA 0.640 4.991 4.350 0.003 0.000 0.298 262 T C -0.949 173.839 174.700 0.147 0.000 1.031 262 T CA -0.458 61.731 62.100 0.148 0.000 0.993 262 T CB 2.253 71.128 68.868 0.011 0.000 1.045 262 T HN 0.484 nan 8.240 nan 0.000 0.454 263 V N 4.609 124.595 119.914 0.121 0.000 2.482 263 V HA 0.526 4.648 4.120 0.003 0.000 0.295 263 V C -0.753 175.248 176.094 -0.154 0.000 1.026 263 V CA -0.750 61.566 62.300 0.027 0.000 0.856 263 V CB 1.481 33.411 31.823 0.178 0.000 1.001 263 V HN 0.702 nan 8.190 nan 0.000 0.424 264 L N 4.833 125.863 121.223 -0.321 0.000 2.341 264 L HA 0.854 5.196 4.340 0.003 0.000 0.278 264 L C 0.045 176.679 176.870 -0.393 0.000 1.005 264 L CA -0.372 54.192 54.840 -0.460 0.000 0.818 264 L CB 2.353 43.892 42.059 -0.867 0.000 1.259 264 L HN 0.771 nan 8.230 nan 0.000 0.418 265 T N -0.082 114.433 114.554 -0.065 0.000 2.912 265 T HA 0.890 5.242 4.350 0.003 0.000 0.299 265 T C -0.784 174.063 174.700 0.245 0.000 1.052 265 T CA -0.701 61.483 62.100 0.139 0.000 0.996 265 T CB 2.410 71.328 68.868 0.083 0.000 1.070 265 T HN 0.805 nan 8.240 nan 0.000 0.465 266 A N 2.401 125.401 122.820 0.300 0.000 2.549 266 A HA 0.817 5.139 4.320 0.003 0.000 0.297 266 A C -0.799 176.882 177.584 0.162 0.000 1.061 266 A CA -1.054 51.117 52.037 0.223 0.000 0.690 266 A CB 1.599 20.730 19.000 0.219 0.000 1.287 266 A HN 0.878 nan 8.150 nan 0.000 0.402 267 K N -0.303 120.194 120.400 0.161 0.000 2.303 267 K HA 0.650 4.972 4.320 0.003 0.000 0.233 267 K C 0.556 177.278 176.600 0.204 0.000 1.046 267 K CA -0.042 56.334 56.287 0.148 0.000 0.895 267 K CB 1.471 34.044 32.500 0.123 0.000 1.220 267 K HN 0.745 nan 8.250 nan 0.000 0.470 268 T N -2.748 111.921 114.554 0.190 0.000 3.023 268 T HA 0.164 4.516 4.350 0.003 0.000 0.253 268 T C 0.034 174.933 174.700 0.330 0.000 1.038 268 T CA -0.163 62.082 62.100 0.241 0.000 0.962 268 T CB 0.101 69.037 68.868 0.113 0.000 1.018 268 T HN 0.395 nan 8.240 nan 0.000 0.521 269 E N 1.460 121.765 120.200 0.176 0.000 2.175 269 E HA 0.271 4.623 4.350 0.003 0.000 0.278 269 E C 0.719 177.101 176.600 -0.363 0.000 0.969 269 E CA -0.497 55.892 56.400 -0.019 0.000 0.796 269 E CB 1.882 31.567 29.700 -0.026 0.000 1.104 269 E HN 0.223 nan 8.360 nan 0.000 0.395 270 Q N 2.301 121.637 119.800 -0.772 0.000 2.112 270 Q HA -0.215 4.127 4.340 0.003 0.000 0.206 270 Q C 0.199 175.880 176.000 -0.531 0.000 0.987 270 Q CA 1.615 56.694 55.803 -1.207 0.000 0.858 270 Q CB 0.232 28.509 28.738 -0.769 0.000 0.905 270 Q HN 0.463 nan 8.270 nan 0.000 0.420 271 D N -0.063 120.167 120.400 -0.285 0.000 2.460 271 D HA 0.228 4.870 4.640 0.003 0.000 0.229 271 D C -0.749 175.493 176.300 -0.096 0.000 1.170 271 D CA 0.168 54.077 54.000 -0.152 0.000 0.827 271 D CB 0.188 40.926 40.800 -0.103 0.000 0.973 271 D HN 0.303 nan 8.370 nan 0.000 0.496 272 A N 0.589 123.352 122.820 -0.095 0.000 2.407 272 A HA 0.556 4.878 4.320 0.003 0.000 0.248 272 A C 0.639 178.214 177.584 -0.015 0.000 1.082 272 A CA -0.353 51.663 52.037 -0.035 0.000 0.785 272 A CB 0.435 19.432 19.000 -0.005 0.000 1.020 272 A HN 0.227 nan 8.150 nan 0.000 0.489 273 A N 2.129 124.947 122.820 -0.003 0.000 2.401 273 A HA 0.518 4.840 4.320 0.003 0.000 0.259 273 A C 0.822 178.415 177.584 0.016 0.000 1.103 273 A CA -0.368 51.672 52.037 0.004 0.000 0.789 273 A CB 0.041 19.043 19.000 0.003 0.000 1.035 273 A HN 1.054 nan 8.150 nan 0.000 0.491 274 R N 1.579 122.090 120.500 0.018 0.000 2.641 274 R HA 0.276 4.618 4.340 0.003 0.000 0.269 274 R C -1.222 175.090 176.300 0.020 0.000 1.074 274 R CA -0.362 55.754 56.100 0.026 0.000 1.133 274 R CB 0.633 30.947 30.300 0.022 0.000 1.029 274 R HN 0.499 nan 8.270 nan 0.000 0.488 275 D N 1.290 121.705 120.400 0.024 0.000 2.472 275 D HA 0.115 4.757 4.640 0.003 0.000 0.234 275 D C -0.370 175.937 176.300 0.013 0.000 1.088 275 D CA -0.467 53.545 54.000 0.019 0.000 0.882 275 D CB 1.224 42.039 40.800 0.026 0.000 1.037 275 D HN 0.495 nan 8.370 nan 0.000 0.520 276 D N 2.122 122.526 120.400 0.008 0.000 2.149 276 D HA -0.066 4.576 4.640 0.003 0.000 0.201 276 D C 2.021 178.328 176.300 0.012 0.000 0.972 276 D CA 0.754 54.757 54.000 0.004 0.000 0.835 276 D CB 0.036 40.837 40.800 0.002 0.000 0.966 276 D HN 0.618 nan 8.370 nan 0.000 0.476 277 G N 1.128 109.934 108.800 0.011 0.000 2.422 277 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 277 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 277 G C 1.638 176.546 174.900 0.013 0.000 1.146 277 G CA 0.152 45.258 45.100 0.010 0.000 0.769 277 G HN 0.259 nan 8.290 nan 0.000 0.547 278 L N 0.530 121.762 121.223 0.015 0.000 2.046 278 L HA -0.092 4.250 4.340 0.003 0.000 0.208 278 L C 2.943 179.830 176.870 0.029 0.000 1.077 278 L CA 1.193 56.043 54.840 0.017 0.000 0.747 278 L CB -0.213 41.860 42.059 0.024 0.000 0.896 278 L HN 0.169 nan 8.230 nan 0.000 0.432 279 V N -0.067 119.869 119.914 0.037 0.000 2.358 279 V HA -0.223 3.899 4.120 0.003 0.000 0.246 279 V C 2.770 178.946 176.094 0.136 0.000 1.047 279 V CA 1.574 63.917 62.300 0.073 0.000 1.035 279 V CB -0.971 30.856 31.823 0.006 0.000 0.658 279 V HN 0.540 nan 8.190 nan 0.000 0.452 280 A N -0.111 122.762 122.820 0.087 0.000 1.898 280 A HA -0.220 4.101 4.320 0.003 0.000 0.216 280 A C 2.006 179.605 177.584 0.026 0.000 1.181 280 A CA 1.879 53.962 52.037 0.077 0.000 0.620 280 A CB -0.577 18.446 19.000 0.039 0.000 0.819 280 A HN 0.515 nan 8.150 nan 0.000 0.442 281 D N 0.155 120.561 120.400 0.009 0.000 2.117 281 D HA -0.049 4.593 4.640 0.003 0.000 0.197 281 D C 2.229 178.510 176.300 -0.031 0.000 0.987 281 D CA 1.467 55.455 54.000 -0.019 0.000 0.829 281 D CB -0.412 40.376 40.800 -0.020 0.000 0.961 281 D HN 0.412 nan 8.370 nan 0.000 0.460 282 A N 1.035 123.851 122.820 -0.006 0.000 1.933 282 A HA -0.067 4.255 4.320 0.003 0.000 0.218 282 A C 2.309 179.861 177.584 -0.053 0.000 1.175 282 A CA 2.149 54.175 52.037 -0.019 0.000 0.628 282 A CB -0.609 18.408 19.000 0.027 0.000 0.814 282 A HN 0.238 nan 8.150 nan 0.000 0.444 283 A N -0.295 122.495 122.820 -0.049 0.000 1.898 283 A HA -0.139 4.183 4.320 0.003 0.000 0.216 283 A C 2.234 179.695 177.584 -0.204 0.000 1.181 283 A CA 1.397 53.314 52.037 -0.200 0.000 0.620 283 A CB -0.454 18.425 19.000 -0.201 0.000 0.819 283 A HN 0.539 nan 8.150 nan 0.000 0.442 284 R N -0.619 119.794 120.500 -0.145 0.000 2.091 284 R HA -0.107 4.235 4.340 0.003 0.000 0.238 284 R C 2.023 178.241 176.300 -0.138 0.000 1.136 284 R CA 1.543 57.550 56.100 -0.155 0.000 0.959 284 R CB -0.594 29.641 30.300 -0.109 0.000 0.856 284 R HN 0.408 nan 8.270 nan 0.000 0.437 285 V N 1.548 121.397 119.914 -0.108 0.000 2.343 285 V HA -0.221 3.901 4.120 0.003 0.000 0.247 285 V C 2.297 178.337 176.094 -0.090 0.000 1.051 285 V CA 1.605 63.851 62.300 -0.089 0.000 1.036 285 V CB -0.399 31.374 31.823 -0.082 0.000 0.654 285 V HN 0.292 nan 8.190 nan 0.000 0.451 286 L N 0.045 121.201 121.223 -0.112 0.000 2.093 286 L HA -0.095 4.247 4.340 0.003 0.000 0.208 286 L C 2.700 179.529 176.870 -0.069 0.000 1.085 286 L CA 1.411 56.191 54.840 -0.099 0.000 0.755 286 L CB -0.782 41.192 42.059 -0.140 0.000 0.904 286 L HN 0.354 nan 8.230 nan 0.000 0.435 287 A N -0.027 122.697 122.820 -0.161 0.000 1.969 287 A HA -0.179 4.143 4.320 0.003 0.000 0.218 287 A C 2.101 179.652 177.584 -0.054 0.000 1.169 287 A CA 1.385 53.287 52.037 -0.225 0.000 0.635 287 A CB -0.300 18.329 19.000 -0.618 0.000 0.810 287 A HN 0.437 nan 8.150 nan 0.000 0.445 288 E N -1.174 118.983 120.200 -0.072 0.000 2.371 288 E HA -0.030 4.322 4.350 0.003 0.000 0.194 288 E C 1.564 178.163 176.600 -0.000 0.000 1.012 288 E CA 1.121 57.503 56.400 -0.030 0.000 0.860 288 E CB 0.080 29.750 29.700 -0.051 0.000 0.811 288 E HN 0.588 nan 8.360 nan 0.000 0.502 289 T N 0.462 115.015 114.554 -0.003 0.000 3.004 289 T HA 0.147 4.499 4.350 0.003 0.000 0.243 289 T C 0.878 175.588 174.700 0.016 0.000 1.020 289 T CA 0.335 62.434 62.100 -0.002 0.000 1.145 289 T CB 0.290 69.145 68.868 -0.022 0.000 0.876 289 T HN -0.062 nan 8.240 nan 0.000 0.449 290 L N 0.140 121.387 121.223 0.040 0.000 2.376 290 L HA 0.654 4.996 4.340 0.003 0.000 0.267 290 L C 1.214 178.143 176.870 0.098 0.000 1.035 290 L CA -0.817 54.045 54.840 0.037 0.000 0.800 290 L CB 0.125 42.185 42.059 0.001 0.000 1.290 290 L HN 0.464 nan 8.230 nan 0.000 0.462 291 G N 0.000 108.790 108.800 -0.017 0.000 5.446 291 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 291 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 291 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925