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 1pvj_1_A DATA FIRST_RESID 31 DATA SEQUENCE FARNEKEAKD SAITFIQKXX XXXXXXXXXX XIKLDKVNLG GELSGSNMYV DATA SEQUENCE YNISTGGFVI VSGDKRSPEI LGYSTSGSFD ANGKENIASF MESYVEQIKE DATA SEQUENCE NKKLDTTYAX XXXXXQPVVK SLLDSKGIHY NQGNPYNLLT PVIEKVKPGE DATA SEQUENCE QSFVGQHAAT GCVATATAQI MKYHNYPNKG LKDYTYTLSS NNPYFNHPKN DATA SEQUENCE LFAAISTRQY NWNNILPTYS GRESNVQKMA ISELMADVGI SVDMDYGPSS DATA SEQUENCE GSAGSSRVQR ALKENFGYNQ SVHQINRGDF SKQDWEAQID KELSQNQPVY DATA SEQUENCE YQGVGKVGGH AFVIDGADGR NFYHVNWGWG GVSDGFFRLD ALNPXXXXXX DATA SEQUENCE XXXXGFNGYQ SAVVGIKP 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.823 175.800 0.039 0.000 0.967 31 F CA 0.000 58.020 58.000 0.032 0.000 1.383 31 F CB 0.000 39.017 39.000 0.028 0.000 1.145 32 A N 1.932 124.887 122.820 0.225 0.000 2.351 32 A HA 0.599 4.921 4.320 0.003 0.000 0.257 32 A C -0.055 177.622 177.584 0.155 0.000 1.087 32 A CA 0.032 52.164 52.037 0.160 0.000 0.798 32 A CB 0.539 19.615 19.000 0.127 0.000 1.033 32 A HN 0.322 nan 8.150 nan 0.000 0.488 33 R N 0.812 121.414 120.500 0.170 0.000 2.360 33 R HA 0.500 4.841 4.340 0.003 0.000 0.318 33 R C -0.139 176.316 176.300 0.258 0.000 0.950 33 R CA 0.286 56.495 56.100 0.182 0.000 0.837 33 R CB 0.735 31.147 30.300 0.187 0.000 1.165 33 R HN 0.973 nan 8.270 nan 0.000 0.458 34 N N 1.613 120.389 118.700 0.127 0.000 2.430 34 N HA 0.332 5.073 4.740 0.003 0.000 0.298 34 N C 1.039 176.430 175.510 -0.197 0.000 1.130 34 N CA 0.094 53.177 53.050 0.055 0.000 0.894 34 N CB 0.980 nan 38.487 nan 0.000 1.209 34 N HN 0.704 nan 8.380 nan 0.000 0.503 35 E N -0.281 119.653 120.200 -0.444 0.000 2.675 35 E HA -0.429 3.923 4.350 0.003 0.000 0.244 35 E C 2.370 178.802 176.600 -0.280 0.000 0.956 35 E CA 4.765 60.877 56.400 -0.480 0.000 1.237 35 E CB -2.032 nan 29.700 nan 0.000 1.217 35 E HN 1.641 nan 8.360 nan 0.000 0.503 36 K N -0.141 120.160 120.400 -0.165 0.000 2.077 36 K HA -0.148 4.173 4.320 0.003 0.000 0.213 36 K C 2.648 179.178 176.600 -0.115 0.000 1.051 36 K CA 4.110 60.320 56.287 -0.128 0.000 0.929 36 K CB -1.816 30.637 32.500 -0.079 0.000 0.715 36 K HN 1.331 nan 8.250 nan 0.000 0.451 37 E N 0.237 120.386 120.200 -0.084 0.000 2.017 37 E HA 0.120 4.471 4.350 0.003 0.000 0.193 37 E C 2.619 179.203 176.600 -0.026 0.000 0.997 37 E CA 2.174 58.552 56.400 -0.037 0.000 0.804 37 E CB -1.224 28.479 29.700 0.006 0.000 0.757 37 E HN 1.007 nan 8.360 nan 0.000 0.448 38 A N 0.896 123.693 122.820 -0.039 0.000 1.859 38 A HA -0.272 4.049 4.320 0.003 0.000 0.217 38 A C 2.342 179.971 177.584 0.075 0.000 1.198 38 A CA 2.720 54.807 52.037 0.084 0.000 0.629 38 A CB -0.625 18.415 19.000 0.066 0.000 0.830 38 A HN 0.470 nan 8.150 nan 0.000 0.446 39 K N -0.709 119.598 120.400 -0.154 0.000 2.089 39 K HA -0.252 4.070 4.320 0.003 0.000 0.210 39 K C 1.918 178.384 176.600 -0.222 0.000 1.048 39 K CA 1.985 57.974 56.287 -0.497 0.000 0.926 39 K CB -0.211 31.970 32.500 -0.533 0.000 0.714 39 K HN 0.633 nan 8.250 nan 0.000 0.448 40 D N -0.754 119.574 120.400 -0.119 0.000 2.097 40 D HA -0.094 4.547 4.640 0.003 0.000 0.197 40 D C 1.702 177.995 176.300 -0.010 0.000 0.984 40 D CA 1.122 55.084 54.000 -0.063 0.000 0.826 40 D CB 0.131 40.905 40.800 -0.043 0.000 0.973 40 D HN 0.140 nan 8.370 nan 0.000 0.460 41 S N 0.604 116.319 115.700 0.024 0.000 2.374 41 S HA -0.217 4.254 4.470 0.003 0.000 0.227 41 S C 2.067 176.728 174.600 0.100 0.000 1.037 41 S CA 1.304 59.543 58.200 0.065 0.000 1.024 41 S CB -0.295 62.954 63.200 0.083 0.000 0.861 41 S HN 0.434 nan 8.310 nan 0.000 0.456 42 A N 1.893 124.778 122.820 0.108 0.000 1.834 42 A HA -0.102 4.219 4.320 0.003 0.000 0.216 42 A C 2.067 179.733 177.584 0.137 0.000 1.203 42 A CA 1.601 53.735 52.037 0.162 0.000 0.621 42 A CB -0.999 18.116 19.000 0.191 0.000 0.841 42 A HN 0.464 nan 8.150 nan 0.000 0.446 43 I N -0.159 120.435 120.570 0.041 0.000 2.145 43 I HA -0.308 3.864 4.170 0.003 0.000 0.244 43 I C 2.615 178.730 176.117 -0.003 0.000 1.075 43 I CA 1.981 63.284 61.300 0.005 0.000 1.332 43 I CB -1.099 36.880 38.000 -0.035 0.000 1.033 43 I HN 0.331 nan 8.210 nan 0.000 0.410 44 T N 1.161 115.721 114.554 0.010 0.000 2.665 44 T HA -0.253 4.099 4.350 0.003 0.000 0.268 44 T C 1.673 176.358 174.700 -0.026 0.000 1.035 44 T CA 1.830 63.927 62.100 -0.005 0.000 1.151 44 T CB -0.585 68.294 68.868 0.019 0.000 0.862 44 T HN 0.332 nan 8.240 nan 0.000 0.438 45 F N 1.865 121.762 119.950 -0.089 0.000 2.095 45 F HA -0.076 4.453 4.527 0.003 0.000 0.298 45 F C 1.937 177.634 175.800 -0.173 0.000 1.104 45 F CA 0.924 58.836 58.000 -0.146 0.000 1.232 45 F CB -0.575 38.330 39.000 -0.158 0.000 0.987 45 F HN 0.111 nan 8.300 nan 0.000 0.475 46 I N 0.292 120.718 120.570 -0.241 0.000 2.113 46 I HA -0.341 3.831 4.170 0.003 0.000 0.238 46 I C 2.479 178.421 176.117 -0.291 0.000 1.070 46 I CA 1.729 62.855 61.300 -0.289 0.000 1.332 46 I CB -0.959 37.001 38.000 -0.068 0.000 1.044 46 I HN 0.208 nan 8.210 nan 0.000 0.402 47 Q N 1.456 121.148 119.800 -0.180 0.000 2.096 47 Q HA -0.160 4.182 4.340 0.003 0.000 0.204 47 Q C 1.595 177.483 176.000 -0.188 0.000 0.982 47 Q CA 1.584 57.297 55.803 -0.149 0.000 0.850 47 Q CB -0.565 28.115 28.738 -0.096 0.000 0.901 47 Q HN 0.584 nan 8.270 nan 0.000 0.422 63 K N 4.152 124.557 120.400 0.007 0.000 2.371 63 K HA 0.940 5.262 4.320 0.003 0.000 0.251 63 K C -1.888 174.726 176.600 0.024 0.000 0.934 63 K CA -0.582 55.708 56.287 0.005 0.000 0.798 63 K CB 1.853 34.361 32.500 0.013 0.000 1.204 63 K HN 0.815 nan 8.250 nan 0.000 0.427 64 L N 3.627 124.852 121.223 0.004 0.000 2.376 64 L HA 0.377 4.718 4.340 0.003 0.000 0.275 64 L C -1.226 175.691 176.870 0.078 0.000 0.987 64 L CA -1.129 53.738 54.840 0.045 0.000 0.828 64 L CB 1.915 43.942 42.059 -0.052 0.000 1.249 64 L HN 0.592 nan 8.230 nan 0.000 0.409 65 D N 3.009 123.502 120.400 0.154 0.000 2.232 65 D HA 0.200 4.842 4.640 0.003 0.000 0.242 65 D C -0.118 176.343 176.300 0.268 0.000 1.093 65 D CA -0.421 53.675 54.000 0.160 0.000 0.845 65 D CB 2.051 42.922 40.800 0.117 0.000 1.124 65 D HN 0.312 nan 8.370 nan 0.000 0.467 66 K N 1.374 121.959 120.400 0.308 0.000 2.326 66 K HA 0.267 4.588 4.320 0.003 0.000 0.275 66 K C -0.674 176.015 176.600 0.149 0.000 1.018 66 K CA -0.460 56.025 56.287 0.330 0.000 0.962 66 K CB 0.662 33.362 32.500 0.334 0.000 0.953 66 K HN 0.141 nan 8.250 nan 0.000 0.475 67 V N 1.960 121.920 119.914 0.076 0.000 2.539 67 V HA 0.264 4.385 4.120 0.003 0.000 0.292 67 V C 0.381 176.504 176.094 0.048 0.000 1.045 67 V CA -0.491 61.849 62.300 0.066 0.000 0.945 67 V CB 1.046 32.923 31.823 0.090 0.000 0.993 67 V HN 0.928 nan 8.190 nan 0.000 0.464 68 N N 5.054 123.778 118.700 0.040 0.000 2.457 68 N HA 0.707 5.448 4.740 0.003 0.000 0.250 68 N C -0.732 174.786 175.510 0.012 0.000 0.982 68 N CA -0.524 52.544 53.050 0.029 0.000 0.941 68 N CB 0.746 39.248 38.487 0.026 0.000 1.120 68 N HN 0.683 nan 8.380 nan 0.000 0.505 69 L N 0.314 121.544 121.223 0.012 0.000 2.322 69 L HA 0.994 5.336 4.340 0.003 0.000 0.269 69 L C 1.134 178.001 176.870 -0.005 0.000 1.012 69 L CA -0.910 53.930 54.840 -0.000 0.000 0.815 69 L CB 1.966 44.033 42.059 0.013 0.000 1.295 69 L HN 0.569 nan 8.230 nan 0.000 0.438 70 G N -0.494 108.298 108.800 -0.013 0.000 3.387 70 G HA2 0.545 4.507 3.960 0.003 0.000 0.194 70 G HA3 0.545 4.507 3.960 0.003 0.000 0.194 70 G C 0.542 175.434 174.900 -0.012 0.000 1.417 70 G CA -0.098 44.996 45.100 -0.010 0.000 0.777 70 G HN 0.989 nan 8.290 nan 0.000 0.721 71 G N -0.131 108.662 108.800 -0.010 0.000 2.808 71 G HA2 -0.236 3.725 3.960 0.003 0.000 0.470 71 G HA3 -0.236 3.725 3.960 0.003 0.000 0.470 71 G C 1.476 176.368 174.900 -0.014 0.000 1.041 71 G CA 3.210 48.304 45.100 -0.010 0.000 0.839 71 G HN 1.427 nan 8.290 nan 0.000 0.825 72 E N -0.460 119.730 120.200 -0.016 0.000 2.150 72 E HA 0.212 4.564 4.350 0.003 0.000 0.193 72 E C 2.527 179.112 176.600 -0.025 0.000 0.985 72 E CA 1.437 57.825 56.400 -0.021 0.000 0.814 72 E CB -0.294 29.394 29.700 -0.020 0.000 0.752 72 E HN 0.645 nan 8.360 nan 0.000 0.466 73 L N 1.880 123.089 121.223 -0.022 0.000 2.660 73 L HA 0.136 4.477 4.340 0.003 0.000 0.238 73 L C 1.198 178.048 176.870 -0.033 0.000 1.161 73 L CA 0.157 54.982 54.840 -0.026 0.000 0.937 73 L CB -0.474 41.578 42.059 -0.012 0.000 1.122 73 L HN 0.318 nan 8.230 nan 0.000 0.435 74 S N -0.627 115.057 115.700 -0.027 0.000 2.624 74 S HA 0.682 5.153 4.470 0.003 0.000 0.263 74 S C 0.596 175.174 174.600 -0.037 0.000 1.287 74 S CA 0.113 58.300 58.200 -0.022 0.000 0.990 74 S CB 1.765 64.958 63.200 -0.012 0.000 0.950 74 S HN 0.435 nan 8.310 nan 0.000 0.561 75 G N 0.319 109.103 108.800 -0.027 0.000 2.582 75 G HA2 0.012 3.974 3.960 0.003 0.000 0.222 75 G HA3 0.012 3.974 3.960 0.003 0.000 0.222 75 G C 0.037 174.892 174.900 -0.076 0.000 1.311 75 G CA 0.136 45.214 45.100 -0.037 0.000 0.915 75 G HN 2.171 nan 8.290 nan 0.000 0.528 76 S N -0.871 114.756 115.700 -0.121 0.000 2.977 76 S HA 0.297 4.768 4.470 0.003 0.000 0.250 76 S C 0.812 175.127 174.600 -0.474 0.000 1.005 76 S CA 0.414 58.428 58.200 -0.310 0.000 1.081 76 S CB 0.146 63.370 63.200 0.039 0.000 1.018 76 S HN 0.639 nan 8.310 nan 0.000 0.539 77 N N 1.733 120.244 118.700 -0.316 0.000 2.512 77 N HA 0.150 4.892 4.740 0.003 0.000 0.183 77 N C 0.274 175.578 175.510 -0.342 0.000 1.073 77 N CA 0.678 53.579 53.050 -0.248 0.000 0.911 77 N CB 0.179 38.577 38.487 -0.148 0.000 0.964 77 N HN 0.601 nan 8.380 nan 0.000 0.447 78 M N -0.306 118.984 119.600 -0.518 0.000 2.465 78 M HA 0.290 4.772 4.480 0.003 0.000 0.284 78 M C -2.096 173.802 176.300 -0.669 0.000 1.212 78 M CA -0.589 54.422 55.300 -0.481 0.000 0.910 78 M CB 1.846 34.304 32.600 -0.236 0.000 1.725 78 M HN -0.180 nan 8.290 nan 0.000 0.477 79 Y N 1.688 121.891 120.300 -0.162 0.000 2.512 79 Y HA 0.755 5.306 4.550 0.002 0.000 0.348 79 Y C -0.844 174.764 175.900 -0.486 0.000 0.990 79 Y CA -0.987 56.933 58.100 -0.301 0.000 1.033 79 Y CB 2.350 40.646 38.460 -0.274 0.000 1.259 79 Y HN 0.382 nan 8.280 nan 0.000 0.461 80 V N 2.724 122.367 119.914 -0.452 0.000 2.577 80 V HA 0.434 4.556 4.120 0.003 0.000 0.303 80 V C -1.423 174.357 176.094 -0.523 0.000 1.042 80 V CA -1.315 60.727 62.300 -0.430 0.000 0.872 80 V CB 1.302 32.961 31.823 -0.274 0.000 0.998 80 V HN 0.632 nan 8.190 nan 0.000 0.423 81 Y N 2.459 122.840 120.300 0.135 0.000 2.350 81 Y HA 0.485 5.037 4.550 0.002 0.000 0.338 81 Y C 0.436 176.457 175.900 0.202 0.000 0.961 81 Y CA -0.876 57.307 58.100 0.138 0.000 1.100 81 Y CB 1.644 40.164 38.460 0.101 0.000 1.179 81 Y HN 0.502 nan 8.280 nan 0.000 0.454 82 N N 3.940 122.830 118.700 0.317 0.000 2.422 82 N HA 0.305 5.046 4.740 0.003 0.000 0.264 82 N C -0.447 175.214 175.510 0.251 0.000 1.063 82 N CA -0.174 53.056 53.050 0.301 0.000 0.959 82 N CB 1.168 39.782 38.487 0.213 0.000 1.087 82 N HN 0.637 nan 8.380 nan 0.000 0.483 83 I N 1.573 122.292 120.570 0.248 0.000 2.556 83 I HA -0.110 4.061 4.170 0.003 0.000 0.284 83 I C 1.881 178.083 176.117 0.141 0.000 1.114 83 I CA 0.013 61.415 61.300 0.170 0.000 1.418 83 I CB 0.763 38.853 38.000 0.150 0.000 1.394 83 I HN 0.576 nan 8.210 nan 0.000 0.552 84 S N 2.703 118.465 115.700 0.103 0.000 2.402 84 S HA -0.182 4.290 4.470 0.003 0.000 0.229 84 S C 1.879 176.523 174.600 0.073 0.000 1.021 84 S CA 1.294 59.544 58.200 0.084 0.000 0.974 84 S CB -0.509 62.728 63.200 0.062 0.000 0.800 84 S HN 0.846 nan 8.310 nan 0.000 0.484 85 T N -1.392 113.202 114.554 0.066 0.000 3.085 85 T HA 0.440 4.791 4.350 0.003 0.000 0.263 85 T C 0.916 175.658 174.700 0.071 0.000 1.127 85 T CA 0.607 62.740 62.100 0.056 0.000 1.103 85 T CB -0.576 68.317 68.868 0.042 0.000 0.921 85 T HN 1.333 nan 8.240 nan 0.000 0.510 86 G N -1.386 107.472 108.800 0.096 0.000 2.312 86 G HA2 0.517 4.479 3.960 0.003 0.000 0.322 86 G HA3 0.517 4.479 3.960 0.003 0.000 0.322 86 G C -0.083 174.908 174.900 0.152 0.000 1.645 86 G CA -0.323 44.849 45.100 0.121 0.000 0.919 86 G HN 1.587 nan 8.290 nan 0.000 0.699 87 G N -0.240 108.693 108.800 0.222 0.000 2.566 87 G HA2 0.582 4.543 3.960 0.003 0.000 0.599 87 G HA3 0.582 4.543 3.960 0.003 0.000 0.599 87 G C -0.439 174.702 174.900 0.402 0.000 1.292 87 G CA 0.201 45.458 45.100 0.261 0.000 0.922 87 G HN 2.516 nan 8.290 nan 0.000 0.514 88 F N -3.257 116.816 119.950 0.205 0.000 2.741 88 F HA 0.798 5.327 4.527 0.003 0.000 0.311 88 F C -0.967 174.943 175.800 0.182 0.000 1.149 88 F CA -1.304 56.813 58.000 0.194 0.000 0.930 88 F CB 1.324 40.453 39.000 0.216 0.000 1.312 88 F HN 0.918 nan 8.300 nan 0.000 0.450 89 V N 2.570 122.622 119.914 0.230 0.000 2.777 89 V HA 0.480 4.602 4.120 0.003 0.000 0.306 89 V C -0.714 175.422 176.094 0.069 0.000 1.112 89 V CA -0.686 61.655 62.300 0.068 0.000 0.917 89 V CB 1.978 33.875 31.823 0.123 0.000 1.018 89 V HN 0.755 nan 8.190 nan 0.000 0.426 90 I N 4.729 125.276 120.570 -0.039 0.000 2.339 90 I HA 0.561 4.733 4.170 0.003 0.000 0.290 90 I C -0.544 175.511 176.117 -0.103 0.000 0.994 90 I CA -0.814 60.422 61.300 -0.106 0.000 1.191 90 I CB 1.810 39.732 38.000 -0.130 0.000 1.343 90 I HN 0.252 nan 8.210 nan 0.000 0.458 91 V N 4.664 124.538 119.914 -0.066 0.000 2.581 91 V HA 0.340 4.462 4.120 0.003 0.000 0.303 91 V C 0.329 176.409 176.094 -0.024 0.000 1.041 91 V CA -0.670 61.630 62.300 0.001 0.000 0.907 91 V CB 2.053 33.979 31.823 0.173 0.000 0.994 91 V HN 0.887 nan 8.190 nan 0.000 0.442 92 S N 2.441 118.105 115.700 -0.060 0.000 2.564 92 S HA 0.372 4.843 4.470 0.003 0.000 0.278 92 S C 0.952 175.553 174.600 0.002 0.000 1.333 92 S CA 0.090 58.229 58.200 -0.102 0.000 1.048 92 S CB 1.347 64.463 63.200 -0.139 0.000 0.900 92 S HN 1.112 nan 8.310 nan 0.000 0.505 93 G N 0.125 108.872 108.800 -0.089 0.000 3.434 93 G HA2 0.232 4.194 3.960 0.003 0.000 0.258 93 G HA3 0.232 4.194 3.960 0.003 0.000 0.258 93 G C -0.201 174.733 174.900 0.057 0.000 1.128 93 G CA -0.215 44.897 45.100 0.020 0.000 0.792 93 G HN 0.814 nan 8.290 nan 0.000 0.539 94 D N 0.110 120.518 120.400 0.014 0.000 2.613 94 D HA 0.109 4.751 4.640 0.003 0.000 0.230 94 D C 0.892 177.186 176.300 -0.011 0.000 1.365 94 D CA -0.454 53.556 54.000 0.018 0.000 0.976 94 D CB 1.114 41.900 40.800 -0.024 0.000 1.415 94 D HN -0.009 nan 8.370 nan 0.000 0.589 95 K N 1.704 122.136 120.400 0.053 0.000 2.304 95 K HA -0.191 4.130 4.320 0.003 0.000 0.204 95 K C 1.681 178.245 176.600 -0.060 0.000 1.044 95 K CA 1.042 57.366 56.287 0.061 0.000 0.932 95 K CB 0.250 32.887 32.500 0.229 0.000 0.735 95 K HN 0.300 nan 8.250 nan 0.000 0.468 96 R N 0.665 121.016 120.500 -0.247 0.000 2.148 96 R HA 0.028 4.370 4.340 0.003 0.000 0.223 96 R C 0.637 176.888 176.300 -0.080 0.000 1.088 96 R CA 0.437 56.356 56.100 -0.300 0.000 0.985 96 R CB 0.198 30.219 30.300 -0.464 0.000 0.880 96 R HN 0.015 nan 8.270 nan 0.000 0.451 97 S N 1.190 116.828 115.700 -0.103 0.000 2.652 97 S HA 0.268 4.740 4.470 0.003 0.000 0.270 97 S C -2.367 172.052 174.600 -0.301 0.000 1.243 97 S CA -1.283 56.825 58.200 -0.153 0.000 0.999 97 S CB 1.268 64.365 63.200 -0.171 0.000 0.973 97 S HN 0.042 nan 8.310 nan 0.000 0.544 98 P HA 0.120 nan 4.420 nan 0.000 0.271 98 P C 0.477 177.532 177.300 -0.410 0.000 1.218 98 P CA -0.109 62.388 63.100 -1.004 0.000 0.780 98 P CB 0.762 31.650 31.700 -1.353 0.000 0.901 99 E N 1.194 121.256 120.200 -0.231 0.000 2.001 99 E HA -0.086 4.266 4.350 0.003 0.000 0.195 99 E C 0.392 176.922 176.600 -0.117 0.000 1.002 99 E CA 0.992 57.334 56.400 -0.097 0.000 0.819 99 E CB 0.004 29.701 29.700 -0.005 0.000 0.769 99 E HN 0.337 nan 8.360 nan 0.000 0.454 100 I N 2.778 123.284 120.570 -0.107 0.000 2.281 100 I HA 0.024 4.196 4.170 0.003 0.000 0.293 100 I C 1.039 177.154 176.117 -0.004 0.000 1.085 100 I CA 0.392 61.608 61.300 -0.141 0.000 1.257 100 I CB 0.796 38.584 38.000 -0.354 0.000 1.430 100 I HN 0.252 nan 8.210 nan 0.000 0.489 101 L N 5.057 126.206 121.223 -0.124 0.000 2.270 101 L HA 0.231 4.572 4.340 0.003 0.000 0.210 101 L C 1.062 177.981 176.870 0.082 0.000 1.104 101 L CA 0.282 54.986 54.840 -0.225 0.000 0.804 101 L CB -0.072 41.665 42.059 -0.537 0.000 0.937 101 L HN 0.735 nan 8.230 nan 0.000 0.450 102 G N -1.137 107.750 108.800 0.144 0.000 2.579 102 G HA2 0.474 4.436 3.960 0.003 0.000 0.292 102 G HA3 0.474 4.436 3.960 0.003 0.000 0.292 102 G C -2.062 172.741 174.900 -0.162 0.000 1.484 102 G CA -0.356 44.762 45.100 0.030 0.000 0.813 102 G HN 0.009 nan 8.290 nan 0.000 0.515 103 Y N -1.840 118.166 120.300 -0.490 0.000 2.713 103 Y HA 0.861 5.413 4.550 0.003 0.000 0.335 103 Y C -0.787 174.726 175.900 -0.646 0.000 1.222 103 Y CA -1.115 56.602 58.100 -0.639 0.000 1.061 103 Y CB 1.525 39.706 38.460 -0.465 0.000 1.314 103 Y HN 1.145 nan 8.280 nan 0.000 0.453 104 S N 0.027 115.356 115.700 -0.617 0.000 2.592 104 S HA 0.308 4.780 4.470 0.003 0.000 0.275 104 S C 0.305 174.901 174.600 -0.006 0.000 1.169 104 S CA -0.083 57.942 58.200 -0.293 0.000 0.958 104 S CB 1.061 64.059 63.200 -0.336 0.000 1.095 104 S HN 1.339 nan 8.310 nan 0.000 0.471 105 T N 1.169 115.811 114.554 0.147 0.000 2.881 105 T HA 0.077 4.429 4.350 0.003 0.000 0.270 105 T C 0.992 175.758 174.700 0.110 0.000 1.068 105 T CA 1.378 63.548 62.100 0.117 0.000 1.131 105 T CB -0.437 68.489 68.868 0.097 0.000 0.871 105 T HN 0.925 nan 8.240 nan 0.000 0.479 106 S N -0.908 114.875 115.700 0.138 0.000 2.851 106 S HA 0.742 5.214 4.470 0.003 0.000 0.317 106 S C 0.718 175.466 174.600 0.247 0.000 1.144 106 S CA -0.247 58.050 58.200 0.161 0.000 0.862 106 S CB 1.276 64.552 63.200 0.127 0.000 1.259 106 S HN 1.389 nan 8.310 nan 0.000 0.564 107 G N 0.703 109.634 108.800 0.219 0.000 2.539 107 G HA2 0.187 4.149 3.960 0.003 0.000 0.256 107 G HA3 0.187 4.149 3.960 0.003 0.000 0.256 107 G C 0.009 175.096 174.900 0.312 0.000 1.233 107 G CA 0.687 45.936 45.100 0.250 0.000 0.936 107 G HN 2.481 nan 8.290 nan 0.000 0.571 108 S N -1.838 114.055 115.700 0.321 0.000 2.615 108 S HA 0.655 5.127 4.470 0.003 0.000 0.268 108 S C -1.216 173.287 174.600 -0.163 0.000 1.146 108 S CA 0.109 58.445 58.200 0.227 0.000 0.818 108 S CB 1.807 65.072 63.200 0.108 0.000 1.111 108 S HN 1.961 nan 8.310 nan 0.000 0.465 109 F N 1.835 121.430 119.950 -0.592 0.000 2.480 109 F HA 0.772 5.300 4.527 0.002 0.000 0.329 109 F C -0.452 175.100 175.800 -0.413 0.000 1.091 109 F CA -0.095 57.391 58.000 -0.858 0.000 0.972 109 F CB 1.434 39.711 39.000 -1.205 0.000 1.150 109 F HN 0.881 nan 8.300 nan 0.000 0.467 110 D N 3.333 123.028 120.400 -1.175 0.000 2.745 110 D HA 0.382 5.024 4.640 0.003 0.000 0.221 110 D C -1.199 174.527 176.300 -0.957 0.000 1.237 110 D CA -0.190 53.360 54.000 -0.751 0.000 0.781 110 D CB 2.173 42.702 40.800 -0.452 0.000 1.575 110 D HN 0.684 nan 8.370 nan 0.000 0.482 111 A N 2.833 125.301 122.820 -0.587 0.000 2.358 111 A HA 0.174 4.495 4.320 0.003 0.000 0.223 111 A C 0.403 177.747 177.584 -0.399 0.000 1.218 111 A CA -0.176 51.542 52.037 -0.532 0.000 0.942 111 A CB 0.049 18.862 19.000 -0.312 0.000 1.005 111 A HN 0.520 nan 8.150 nan 0.000 0.514 112 N N 1.411 119.922 118.700 -0.314 0.000 2.256 112 N HA 0.166 4.908 4.740 0.003 0.000 0.277 112 N C 1.288 176.616 175.510 -0.303 0.000 1.362 112 N CA 1.600 54.504 53.050 -0.243 0.000 0.861 112 N CB 0.157 38.535 38.487 -0.182 0.000 1.136 112 N HN 0.727 nan 8.380 nan 0.000 0.492 113 G N 2.268 110.927 108.800 -0.234 0.000 2.267 113 G HA2 -0.363 3.599 3.960 0.003 0.000 0.257 113 G HA3 -0.363 3.599 3.960 0.003 0.000 0.257 113 G C 0.104 174.801 174.900 -0.339 0.000 0.998 113 G CA 0.200 45.160 45.100 -0.233 0.000 0.620 113 G HN 0.567 nan 8.290 nan 0.000 0.529 114 K N 0.985 121.061 120.400 -0.541 0.000 2.180 114 K HA 0.375 4.696 4.320 0.003 0.000 0.250 114 K C 1.108 177.631 176.600 -0.128 0.000 1.135 114 K CA 0.027 55.937 56.287 -0.629 0.000 1.037 114 K CB 1.093 32.861 32.500 -1.219 0.000 1.624 114 K HN 0.231 nan 8.250 nan 0.000 0.382 115 E N 2.835 123.088 120.200 0.088 0.000 2.085 115 E HA -0.276 4.076 4.350 0.003 0.000 0.194 115 E C 1.508 178.209 176.600 0.169 0.000 0.994 115 E CA 2.071 58.542 56.400 0.119 0.000 0.801 115 E CB -0.023 29.790 29.700 0.188 0.000 0.743 115 E HN 0.586 nan 8.360 nan 0.000 0.453 116 N N 0.843 119.746 118.700 0.339 0.000 2.205 116 N HA -0.197 4.545 4.740 0.003 0.000 0.186 116 N C 1.963 177.617 175.510 0.239 0.000 1.015 116 N CA 1.860 55.140 53.050 0.382 0.000 0.862 116 N CB -0.650 38.119 38.487 0.469 0.000 0.986 116 N HN 0.398 nan 8.380 nan 0.000 0.429 117 I N 0.266 120.841 120.570 0.008 0.000 2.406 117 I HA -0.017 4.155 4.170 0.003 0.000 0.249 117 I C 2.480 178.410 176.117 -0.312 0.000 1.122 117 I CA 0.894 61.870 61.300 -0.539 0.000 1.431 117 I CB -0.352 37.080 38.000 -0.947 0.000 1.087 117 I HN 0.187 nan 8.210 nan 0.000 0.424 118 A N 0.074 122.789 122.820 -0.174 0.000 1.930 118 A HA -0.160 4.162 4.320 0.003 0.000 0.215 118 A C 2.471 180.021 177.584 -0.057 0.000 1.176 118 A CA 1.650 53.628 52.037 -0.099 0.000 0.632 118 A CB -0.636 18.307 19.000 -0.094 0.000 0.819 118 A HN 0.336 nan 8.150 nan 0.000 0.445 119 S N -1.493 114.154 115.700 -0.087 0.000 2.400 119 S HA -0.177 4.294 4.470 0.003 0.000 0.232 119 S C 1.677 176.299 174.600 0.038 0.000 1.025 119 S CA 1.708 59.811 58.200 -0.161 0.000 0.993 119 S CB -0.524 62.308 63.200 -0.614 0.000 0.808 119 S HN 0.500 nan 8.310 nan 0.000 0.478 120 F N 1.947 121.847 119.950 -0.083 0.000 2.074 120 F HA 0.055 4.583 4.527 0.002 0.000 0.293 120 F C 2.268 177.943 175.800 -0.208 0.000 1.116 120 F CA 1.491 59.425 58.000 -0.110 0.000 1.212 120 F CB -0.483 38.438 39.000 -0.131 0.000 0.998 120 F HN 0.145 nan 8.300 nan 0.000 0.471 121 M N 0.269 119.859 119.600 -0.018 0.000 2.108 121 M HA -0.281 4.200 4.480 0.003 0.000 0.257 121 M C 1.987 178.288 176.300 0.001 0.000 1.071 121 M CA 1.691 56.993 55.300 0.003 0.000 1.093 121 M CB -1.603 31.054 32.600 0.094 0.000 1.345 121 M HN 0.283 nan 8.290 nan 0.000 0.403 122 E N 0.437 120.632 120.200 -0.008 0.000 2.058 122 E HA -0.182 4.170 4.350 0.003 0.000 0.194 122 E C 2.115 178.736 176.600 0.035 0.000 0.997 122 E CA 2.081 58.485 56.400 0.007 0.000 0.801 122 E CB -0.138 29.564 29.700 0.004 0.000 0.746 122 E HN 0.664 nan 8.360 nan 0.000 0.450 123 S N 0.109 115.830 115.700 0.035 0.000 2.356 123 S HA -0.221 4.251 4.470 0.003 0.000 0.223 123 S C 1.993 176.656 174.600 0.104 0.000 1.032 123 S CA 0.916 59.199 58.200 0.138 0.000 1.005 123 S CB -0.981 62.250 63.200 0.052 0.000 0.867 123 S HN 0.388 nan 8.310 nan 0.000 0.449 124 Y N 1.607 121.824 120.300 -0.140 0.000 2.132 124 Y HA -0.240 4.311 4.550 0.002 0.000 0.280 124 Y C 2.749 178.599 175.900 -0.084 0.000 1.193 124 Y CA 1.208 59.226 58.100 -0.137 0.000 1.157 124 Y CB -0.384 37.997 38.460 -0.132 0.000 0.966 124 Y HN 0.210 nan 8.280 nan 0.000 0.511 125 V N 0.493 120.471 119.914 0.106 0.000 2.221 125 V HA -0.268 3.854 4.120 0.003 0.000 0.242 125 V C 1.174 177.266 176.094 -0.003 0.000 1.041 125 V CA 1.945 64.254 62.300 0.014 0.000 0.995 125 V CB -0.709 31.107 31.823 -0.011 0.000 0.635 125 V HN 0.412 nan 8.190 nan 0.000 0.448 126 E N 0.904 121.099 120.200 -0.008 0.000 2.614 126 E HA -0.026 4.326 4.350 0.003 0.000 0.321 126 E C 0.672 177.277 176.600 0.009 0.000 1.354 126 E CA 0.293 56.657 56.400 -0.059 0.000 1.469 126 E CB 0.040 29.639 29.700 -0.167 0.000 1.197 126 E HN 0.707 nan 8.360 nan 0.000 0.497 127 Q N 0.313 120.130 119.800 0.028 0.000 2.135 127 Q HA 0.119 4.461 4.340 0.003 0.000 0.175 127 Q C 1.575 177.578 176.000 0.005 0.000 0.703 127 Q CA -0.198 55.644 55.803 0.064 0.000 0.834 127 Q CB 0.007 28.815 28.738 0.118 0.000 1.229 127 Q HN 0.472 nan 8.270 nan 0.000 0.388 128 I N 1.454 122.011 120.570 -0.022 0.000 2.493 128 I HA -0.219 3.953 4.170 0.003 0.000 0.254 128 I C 1.704 177.787 176.117 -0.056 0.000 1.160 128 I CA 1.165 62.428 61.300 -0.063 0.000 1.445 128 I CB 0.017 37.965 38.000 -0.088 0.000 1.086 128 I HN 0.151 nan 8.210 nan 0.000 0.433 129 K N 0.660 121.033 120.400 -0.044 0.000 2.031 129 K HA -0.155 4.166 4.320 0.003 0.000 0.205 129 K C 1.893 178.471 176.600 -0.035 0.000 1.049 129 K CA 1.165 57.426 56.287 -0.042 0.000 0.939 129 K CB -0.133 32.340 32.500 -0.045 0.000 0.717 129 K HN 0.247 nan 8.250 nan 0.000 0.438 130 E N 0.771 120.956 120.200 -0.025 0.000 2.267 130 E HA -0.130 4.221 4.350 0.003 0.000 0.197 130 E C 1.359 177.947 176.600 -0.020 0.000 0.998 130 E CA 0.631 57.022 56.400 -0.015 0.000 0.830 130 E CB 0.062 29.768 29.700 0.009 0.000 0.751 130 E HN 0.262 nan 8.360 nan 0.000 0.491 131 N N 0.399 119.078 118.700 -0.034 0.000 2.446 131 N HA -0.047 4.695 4.740 0.003 0.000 0.179 131 N C 0.901 176.361 175.510 -0.083 0.000 1.054 131 N CA 0.522 53.542 53.050 -0.050 0.000 0.905 131 N CB 0.178 38.630 38.487 -0.059 0.000 0.973 131 N HN 0.112 nan 8.380 nan 0.000 0.448 132 K N 0.753 121.111 120.400 -0.070 0.000 2.555 132 K HA 0.056 4.378 4.320 0.003 0.000 0.193 132 K C 1.278 177.857 176.600 -0.035 0.000 1.032 132 K CA 0.425 56.672 56.287 -0.066 0.000 1.004 132 K CB 0.282 32.761 32.500 -0.035 0.000 0.804 132 K HN 0.013 nan 8.250 nan 0.000 0.496 133 K N 0.260 120.642 120.400 -0.030 0.000 2.366 133 K HA 0.015 4.336 4.320 0.003 0.000 0.198 133 K C 0.860 177.455 176.600 -0.008 0.000 1.044 133 K CA 0.553 56.834 56.287 -0.011 0.000 0.973 133 K CB 0.106 32.600 32.500 -0.009 0.000 0.767 133 K HN 0.037 nan 8.250 nan 0.000 0.475 134 L N 0.072 121.275 121.223 -0.033 0.000 2.569 134 L HA 0.258 4.600 4.340 0.003 0.000 0.247 134 L C 1.231 178.095 176.870 -0.010 0.000 1.135 134 L CA 0.775 55.599 54.840 -0.027 0.000 0.812 134 L CB -0.184 41.843 42.059 -0.052 0.000 1.431 134 L HN 0.176 nan 8.230 nan 0.000 0.499 135 D N -2.351 118.073 120.400 0.040 0.000 2.516 135 D HA 0.460 5.102 4.640 0.003 0.000 0.241 135 D C 0.646 177.112 176.300 0.277 0.000 1.246 135 D CA 0.643 54.772 54.000 0.214 0.000 0.808 135 D CB 0.456 41.376 40.800 0.200 0.000 1.147 135 D HN 0.831 nan 8.370 nan 0.000 0.527 136 T N -0.639 113.965 114.554 0.082 0.000 2.927 136 T HA 0.603 4.955 4.350 0.003 0.000 0.281 136 T C 0.643 175.343 174.700 0.001 0.000 0.998 136 T CA -0.084 62.085 62.100 0.115 0.000 1.019 136 T CB 1.082 69.976 68.868 0.044 0.000 1.061 136 T HN 0.055 nan 8.240 nan 0.000 0.518 137 T N 0.768 115.387 114.554 0.109 0.000 2.847 137 T HA 0.408 4.759 4.350 0.003 0.000 0.279 137 T C -0.480 174.238 174.700 0.030 0.000 0.984 137 T CA -0.013 62.127 62.100 0.067 0.000 0.988 137 T CB 0.372 69.379 68.868 0.231 0.000 1.040 137 T HN 0.484 nan 8.240 nan 0.000 0.528 138 Y N 1.534 121.809 120.300 -0.042 0.000 2.511 138 Y HA 0.409 4.961 4.550 0.003 0.000 0.332 138 Y C 0.425 176.326 175.900 0.002 0.000 1.177 138 Y CA -0.578 57.504 58.100 -0.031 0.000 1.422 138 Y CB -0.097 38.340 38.460 -0.038 0.000 1.271 138 Y HN 0.727 nan 8.280 nan 0.000 0.550 147 P HA 0.528 nan 4.420 nan 0.000 0.000 147 P C -1.103 176.222 177.300 0.042 0.000 0.000 147 P CA -0.536 62.587 63.100 0.038 0.000 0.000 147 P CB 1.312 33.037 31.700 0.042 0.000 0.000 148 V N 0.202 120.138 119.914 0.037 0.000 2.417 148 V HA 0.311 4.433 4.120 0.003 0.000 0.291 148 V C -0.127 176.003 176.094 0.061 0.000 1.024 148 V CA -0.570 61.757 62.300 0.046 0.000 0.861 148 V CB 1.757 33.593 31.823 0.020 0.000 0.985 148 V HN 0.263 nan 8.190 nan 0.000 0.436 149 V N 5.491 125.462 119.914 0.094 0.000 2.444 149 V HA 0.473 4.595 4.120 0.003 0.000 0.294 149 V C -0.051 176.108 176.094 0.109 0.000 1.022 149 V CA -1.143 61.209 62.300 0.088 0.000 0.850 149 V CB 1.931 33.804 31.823 0.083 0.000 0.992 149 V HN 0.686 nan 8.190 nan 0.000 0.426 150 K N 2.182 122.624 120.400 0.070 0.000 2.298 150 K HA 0.252 4.574 4.320 0.003 0.000 0.280 150 K C 0.633 177.238 176.600 0.010 0.000 1.032 150 K CA 0.037 56.357 56.287 0.056 0.000 0.958 150 K CB 1.376 33.898 32.500 0.037 0.000 0.978 150 K HN 0.765 nan 8.250 nan 0.000 0.472 151 S N 3.564 119.225 115.700 -0.064 0.000 3.746 151 S HA -0.128 4.344 4.470 0.003 0.000 0.446 151 S C 1.585 176.156 174.600 -0.048 0.000 1.133 151 S CA -0.124 58.031 58.200 -0.075 0.000 1.060 151 S CB -0.190 62.895 63.200 -0.191 0.000 0.729 151 S HN 0.506 nan 8.310 nan 0.000 0.510 152 L N 4.839 126.003 121.223 -0.098 0.000 2.027 152 L HA -0.123 4.219 4.340 0.003 0.000 0.206 152 L C 2.200 178.998 176.870 -0.120 0.000 1.074 152 L CA 0.898 55.641 54.840 -0.161 0.000 0.745 152 L CB -0.393 41.386 42.059 -0.468 0.000 0.898 152 L HN 0.581 nan 8.230 nan 0.000 0.433 153 L N -0.453 120.647 121.223 -0.205 0.000 2.056 153 L HA -0.211 4.130 4.340 0.003 0.000 0.207 153 L C 2.165 178.948 176.870 -0.144 0.000 1.078 153 L CA 1.661 56.396 54.840 -0.175 0.000 0.749 153 L CB -0.854 41.041 42.059 -0.273 0.000 0.901 153 L HN 0.213 nan 8.230 nan 0.000 0.433 154 D N -1.243 119.109 120.400 -0.080 0.000 2.178 154 D HA -0.147 4.495 4.640 0.003 0.000 0.201 154 D C 2.332 178.652 176.300 0.033 0.000 0.980 154 D CA 1.406 55.410 54.000 0.007 0.000 0.842 154 D CB -0.065 40.780 40.800 0.076 0.000 0.948 154 D HN 0.387 nan 8.370 nan 0.000 0.472 155 S N -0.055 115.660 115.700 0.026 0.000 2.500 155 S HA -0.096 4.375 4.470 0.003 0.000 0.239 155 S C 1.297 175.923 174.600 0.044 0.000 0.989 155 S CA 0.733 58.960 58.200 0.045 0.000 0.951 155 S CB -0.029 63.208 63.200 0.061 0.000 0.759 155 S HN 0.163 nan 8.310 nan 0.000 0.523 156 K N 0.185 120.605 120.400 0.034 0.000 2.506 156 K HA 0.312 4.633 4.320 0.003 0.000 0.204 156 K C 0.752 177.349 176.600 -0.006 0.000 1.045 156 K CA 0.183 56.475 56.287 0.008 0.000 1.074 156 K CB 0.533 33.029 32.500 -0.006 0.000 0.842 156 K HN 0.370 nan 8.250 nan 0.000 0.514 157 G N 2.463 111.269 108.800 0.010 0.000 2.341 157 G HA2 -0.267 3.695 3.960 0.003 0.000 0.292 157 G HA3 -0.267 3.695 3.960 0.003 0.000 0.292 157 G C -0.010 174.874 174.900 -0.026 0.000 1.021 157 G CA 0.139 45.280 45.100 0.068 0.000 0.905 157 G HN 0.337 nan 8.290 nan 0.000 0.508 158 I N 0.590 120.975 120.570 -0.309 0.000 2.301 158 I HA 0.377 4.549 4.170 0.003 0.000 0.292 158 I C 0.101 175.785 176.117 -0.721 0.000 1.046 158 I CA -0.628 60.418 61.300 -0.424 0.000 1.282 158 I CB 0.775 38.520 38.000 -0.425 0.000 1.409 158 I HN 0.180 nan 8.210 nan 0.000 0.484 159 H N 5.311 124.346 119.070 -0.058 0.000 2.974 159 H HA 0.380 4.938 4.556 0.003 0.000 0.285 159 H C -1.053 174.403 175.328 0.213 0.000 1.227 159 H CA -0.417 55.648 56.048 0.030 0.000 1.569 159 H CB 0.620 30.443 29.762 0.102 0.000 1.648 159 H HN 0.445 nan 8.280 nan 0.000 0.521 160 Y N 1.185 121.492 120.300 0.013 0.000 2.334 160 Y HA 0.243 4.795 4.550 0.003 0.000 0.325 160 Y C 0.785 176.365 175.900 -0.533 0.000 1.308 160 Y CA -0.787 57.140 58.100 -0.288 0.000 1.389 160 Y CB 1.165 39.444 38.460 -0.301 0.000 1.328 160 Y HN 0.516 nan 8.280 nan 0.000 0.532 161 N N -0.627 117.409 118.700 -1.105 0.000 3.283 161 N HA 0.209 4.951 4.740 0.003 0.000 0.338 161 N C -0.608 174.533 175.510 -0.614 0.000 1.517 161 N CA -0.359 52.329 53.050 -0.602 0.000 0.733 161 N CB 1.791 40.190 38.487 -0.146 0.000 1.797 161 N HN 0.626 nan 8.380 nan 0.000 0.637 162 Q N -0.766 118.877 119.800 -0.262 0.000 2.189 162 Q HA 0.322 4.664 4.340 0.003 0.000 0.223 162 Q C 0.567 176.600 176.000 0.055 0.000 0.828 162 Q CA -0.361 55.345 55.803 -0.162 0.000 0.967 162 Q CB 1.554 30.153 28.738 -0.232 0.000 1.139 162 Q HN 0.583 nan 8.270 nan 0.000 0.497 163 G N 0.970 109.874 108.800 0.173 0.000 2.945 163 G HA2 0.079 4.040 3.960 0.003 0.000 0.156 163 G HA3 0.079 4.040 3.960 0.003 0.000 0.156 163 G C -0.314 174.719 174.900 0.223 0.000 1.375 163 G CA -0.376 44.850 45.100 0.210 0.000 1.039 163 G HN 0.083 nan 8.290 nan 0.000 0.586 164 N N 1.261 120.050 118.700 0.149 0.000 2.520 164 N HA 0.184 4.926 4.740 0.003 0.000 0.273 164 N C -1.598 173.901 175.510 -0.019 0.000 1.155 164 N CA -1.327 51.744 53.050 0.035 0.000 0.967 164 N CB 1.970 40.482 38.487 0.042 0.000 1.092 164 N HN 0.086 nan 8.380 nan 0.000 0.457 165 P HA 0.049 nan 4.420 nan 0.000 0.261 165 P C 0.523 177.544 177.300 -0.466 0.000 1.268 165 P CA 0.314 63.201 63.100 -0.355 0.000 0.833 165 P CB 0.046 31.513 31.700 -0.389 0.000 1.231 166 Y N 2.688 122.827 120.300 -0.268 0.000 2.114 166 Y HA -0.202 4.350 4.550 0.003 0.000 0.282 166 Y C 2.200 177.964 175.900 -0.227 0.000 1.165 166 Y CA 1.743 59.659 58.100 -0.307 0.000 1.148 166 Y CB -1.547 36.760 38.460 -0.254 0.000 0.972 166 Y HN 0.132 nan 8.280 nan 0.000 0.504 167 N N 0.552 119.250 118.700 -0.003 0.000 2.421 167 N HA -0.060 4.681 4.740 0.003 0.000 0.201 167 N C 1.045 176.402 175.510 -0.255 0.000 1.198 167 N CA 0.269 53.285 53.050 -0.056 0.000 0.838 167 N CB -0.277 38.234 38.487 0.039 0.000 1.011 167 N HN 0.238 nan 8.380 nan 0.000 0.463 168 L N 0.072 121.106 121.223 -0.314 0.000 2.447 168 L HA 0.063 4.404 4.340 0.003 0.000 0.225 168 L C 1.360 177.860 176.870 -0.617 0.000 1.148 168 L CA 1.182 55.728 54.840 -0.491 0.000 0.808 168 L CB -0.518 41.354 42.059 -0.312 0.000 0.928 168 L HN 0.348 nan 8.230 nan 0.000 0.448 169 L N -1.492 119.506 121.223 -0.375 0.000 3.267 169 L HA 0.153 4.495 4.340 0.003 0.000 0.289 169 L C 0.645 177.435 176.870 -0.133 0.000 1.260 169 L CA -0.188 54.517 54.840 -0.223 0.000 1.034 169 L CB 0.122 42.106 42.059 -0.125 0.000 1.413 169 L HN 0.149 nan 8.230 nan 0.000 0.594 170 T N -2.944 111.526 114.554 -0.141 0.000 2.849 170 T HA 0.403 4.755 4.350 0.003 0.000 0.284 170 T C -2.539 172.102 174.700 -0.099 0.000 1.004 170 T CA -1.763 60.204 62.100 -0.223 0.000 1.021 170 T CB 0.939 69.684 68.868 -0.205 0.000 1.013 170 T HN -0.201 nan 8.240 nan 0.000 0.527 171 P HA 0.172 nan 4.420 nan 0.000 0.265 171 P C -0.657 176.720 177.300 0.129 0.000 1.193 171 P CA -0.318 62.692 63.100 -0.151 0.000 0.765 171 P CB 0.302 31.710 31.700 -0.486 0.000 0.823 172 V N 5.911 125.897 119.914 0.119 0.000 2.455 172 V HA 0.092 4.214 4.120 0.003 0.000 0.273 172 V C 0.889 177.078 176.094 0.158 0.000 1.045 172 V CA -0.271 62.025 62.300 -0.006 0.000 0.976 172 V CB 0.000 31.713 31.823 -0.184 0.000 0.993 172 V HN 0.422 nan 8.190 nan 0.000 0.475 173 I N 5.012 125.600 120.570 0.030 0.000 2.821 173 I HA -0.035 4.136 4.170 0.003 0.000 0.294 173 I C 1.200 177.178 176.117 -0.232 0.000 1.210 173 I CA 0.623 61.765 61.300 -0.264 0.000 1.430 173 I CB 0.286 38.231 38.000 -0.092 0.000 1.356 173 I HN 0.767 nan 8.210 nan 0.000 0.563 174 E N 4.917 124.866 120.200 -0.419 0.000 2.413 174 E HA 0.136 4.487 4.350 0.003 0.000 0.203 174 E C -0.062 176.455 176.600 -0.138 0.000 0.957 174 E CA 0.310 56.595 56.400 -0.191 0.000 0.950 174 E CB 0.547 30.174 29.700 -0.122 0.000 0.957 174 E HN 0.540 nan 8.360 nan 0.000 0.497 175 K N 0.663 120.960 120.400 -0.171 0.000 2.400 175 K HA 0.477 4.798 4.320 0.003 0.000 0.246 175 K C -1.110 175.456 176.600 -0.057 0.000 0.995 175 K CA -0.771 55.455 56.287 -0.103 0.000 0.840 175 K CB 3.019 35.446 32.500 -0.123 0.000 1.293 175 K HN -0.214 nan 8.250 nan 0.000 0.445 176 V N 1.970 121.854 119.914 -0.050 0.000 2.407 176 V HA 0.228 4.350 4.120 0.003 0.000 0.278 176 V C -0.082 175.947 176.094 -0.107 0.000 1.037 176 V CA -0.738 61.553 62.300 -0.015 0.000 0.900 176 V CB 1.151 32.980 31.823 0.009 0.000 0.983 176 V HN 0.614 nan 8.190 nan 0.000 0.459 177 K N 6.243 126.556 120.400 -0.146 0.000 2.349 177 K HA 0.277 4.599 4.320 0.003 0.000 0.288 177 K C -2.476 174.090 176.600 -0.058 0.000 1.058 177 K CA -1.556 54.605 56.287 -0.210 0.000 0.953 177 K CB 0.742 33.099 32.500 -0.238 0.000 0.997 177 K HN 0.376 nan 8.250 nan 0.000 0.477 178 P HA -0.048 nan 4.420 nan 0.000 0.260 178 P C 0.060 177.361 177.300 0.003 0.000 1.172 178 P CA 0.929 64.017 63.100 -0.020 0.000 0.760 178 P CB 0.566 32.252 31.700 -0.024 0.000 0.773 179 G N 1.266 110.075 108.800 0.015 0.000 2.137 179 G HA2 -0.236 3.726 3.960 0.003 0.000 0.237 179 G HA3 -0.236 3.726 3.960 0.003 0.000 0.237 179 G C -0.110 174.819 174.900 0.049 0.000 1.002 179 G CA -0.043 45.072 45.100 0.026 0.000 0.702 179 G HN 0.645 nan 8.290 nan 0.000 0.515 180 E N -0.548 119.692 120.200 0.066 0.000 2.356 180 E HA 0.470 4.821 4.350 0.003 0.000 0.275 180 E C 0.039 176.711 176.600 0.121 0.000 0.904 180 E CA -0.736 55.737 56.400 0.121 0.000 0.757 180 E CB 1.214 31.019 29.700 0.174 0.000 1.232 180 E HN 0.316 nan 8.360 nan 0.000 0.442 181 Q N 0.510 120.389 119.800 0.131 0.000 2.443 181 Q HA 0.173 4.515 4.340 0.003 0.000 0.232 181 Q C -0.387 175.648 176.000 0.059 0.000 1.026 181 Q CA 0.007 55.832 55.803 0.037 0.000 0.924 181 Q CB 1.155 29.858 28.738 -0.058 0.000 1.256 181 Q HN 0.373 nan 8.270 nan 0.000 0.519 182 S N 0.317 115.989 115.700 -0.048 0.000 2.545 182 S HA 0.221 4.693 4.470 0.003 0.000 0.275 182 S C -0.493 173.998 174.600 -0.180 0.000 1.299 182 S CA -0.329 57.863 58.200 -0.013 0.000 1.048 182 S CB 0.189 63.372 63.200 -0.029 0.000 0.938 182 S HN 0.506 nan 8.310 nan 0.000 0.496 183 F N 3.426 123.402 119.950 0.043 0.000 2.735 183 F HA 0.310 4.839 4.527 0.002 0.000 0.308 183 F C 0.293 176.091 175.800 -0.004 0.000 1.112 183 F CA -0.404 57.610 58.000 0.024 0.000 1.235 183 F CB 0.491 39.506 39.000 0.024 0.000 1.027 183 F HN 0.299 nan 8.300 nan 0.000 0.528 184 V N 1.124 121.096 119.914 0.097 0.000 2.644 184 V HA 0.220 4.342 4.120 0.003 0.000 0.305 184 V C 1.334 177.430 176.094 0.003 0.000 1.053 184 V CA 1.453 63.771 62.300 0.030 0.000 1.186 184 V CB 0.040 31.863 31.823 -0.001 0.000 0.895 184 V HN 0.717 nan 8.190 nan 0.000 0.490 185 G N 3.166 111.952 108.800 -0.025 0.000 2.225 185 G HA2 -0.224 3.738 3.960 0.003 0.000 0.254 185 G HA3 -0.224 3.738 3.960 0.003 0.000 0.254 185 G C 0.223 175.081 174.900 -0.069 0.000 0.988 185 G CA 0.262 45.330 45.100 -0.053 0.000 0.625 185 G HN 0.650 nan 8.290 nan 0.000 0.527 186 Q N 0.239 120.039 119.800 0.001 0.000 2.260 186 Q HA 0.425 4.766 4.340 0.003 0.000 0.238 186 Q C -0.145 175.859 176.000 0.006 0.000 0.948 186 Q CA -0.646 55.191 55.803 0.055 0.000 0.895 186 Q CB 0.704 29.561 28.738 0.197 0.000 1.218 186 Q HN 0.501 nan 8.270 nan 0.000 0.470 187 H N -0.048 119.069 119.070 0.078 0.000 2.525 187 H HA 0.276 4.833 4.556 0.003 0.000 0.339 187 H C -0.204 175.160 175.328 0.060 0.000 1.109 187 H CA -0.240 55.840 56.048 0.054 0.000 1.352 187 H CB 1.369 31.145 29.762 0.024 0.000 1.461 187 H HN 0.760 nan 8.280 nan 0.000 0.533 188 A N 2.253 125.184 122.820 0.185 0.000 2.455 188 A HA 0.372 4.693 4.320 0.003 0.000 0.244 188 A C 0.423 178.101 177.584 0.156 0.000 1.099 188 A CA 0.215 52.344 52.037 0.153 0.000 0.786 188 A CB -0.077 19.048 19.000 0.208 0.000 1.051 188 A HN 0.806 nan 8.150 nan 0.000 0.508 189 A N -0.217 122.688 122.820 0.141 0.000 2.322 189 A HA 0.476 4.797 4.320 0.003 0.000 0.269 189 A C 1.538 179.233 177.584 0.185 0.000 1.094 189 A CA 0.347 52.459 52.037 0.124 0.000 0.807 189 A CB -0.193 18.850 19.000 0.071 0.000 1.047 189 A HN 1.674 nan 8.150 nan 0.000 0.487 190 T N -0.508 114.113 114.554 0.112 0.000 2.929 190 T HA 0.362 4.714 4.350 0.003 0.000 0.271 190 T C 1.101 175.829 174.700 0.047 0.000 1.085 190 T CA 1.123 63.296 62.100 0.122 0.000 1.125 190 T CB -0.894 67.986 68.868 0.019 0.000 0.874 190 T HN 2.649 nan 8.240 nan 0.000 0.494 191 G N -0.336 108.447 108.800 -0.029 0.000 2.692 191 G HA2 -0.139 3.823 3.960 0.003 0.000 0.686 191 G HA3 -0.139 3.823 3.960 0.003 0.000 0.686 191 G C 0.705 175.518 174.900 -0.145 0.000 1.243 191 G CA -0.310 44.732 45.100 -0.096 0.000 0.782 191 G HN 1.096 nan 8.290 nan 0.000 0.625 192 C N 0.353 119.562 119.300 -0.152 0.000 2.475 192 C HA 0.257 4.719 4.460 0.003 0.000 0.279 192 C C 2.928 177.843 174.990 -0.124 0.000 1.322 192 C CA 1.868 60.771 59.018 -0.191 0.000 1.734 192 C CB -1.410 26.250 27.740 -0.134 0.000 2.005 192 C HN 2.110 nan 8.230 nan 0.000 0.495 193 V N 1.908 121.782 119.914 -0.066 0.000 2.667 193 V HA 0.138 4.260 4.120 0.003 0.000 0.252 193 V C 2.603 178.685 176.094 -0.020 0.000 1.065 193 V CA 2.119 64.441 62.300 0.037 0.000 1.083 193 V CB -1.207 30.648 31.823 0.053 0.000 0.692 193 V HN 0.574 nan 8.190 nan 0.000 0.468 194 A N 0.547 123.317 122.820 -0.082 0.000 1.897 194 A HA -0.083 4.239 4.320 0.003 0.000 0.215 194 A C 2.335 179.875 177.584 -0.074 0.000 1.181 194 A CA 2.341 54.328 52.037 -0.083 0.000 0.620 194 A CB -1.165 17.793 19.000 -0.071 0.000 0.821 194 A HN 0.554 nan 8.150 nan 0.000 0.443 195 T N 0.242 114.734 114.554 -0.103 0.000 2.737 195 T HA 0.039 4.390 4.350 0.003 0.000 0.265 195 T C 2.266 176.919 174.700 -0.079 0.000 1.038 195 T CA 1.492 63.523 62.100 -0.114 0.000 1.144 195 T CB -0.450 68.269 68.868 -0.249 0.000 0.866 195 T HN 0.557 nan 8.240 nan 0.000 0.434 196 A N 1.229 123.991 122.820 -0.096 0.000 1.933 196 A HA -0.131 4.191 4.320 0.003 0.000 0.218 196 A C 2.525 180.099 177.584 -0.017 0.000 1.175 196 A CA 2.078 54.061 52.037 -0.090 0.000 0.628 196 A CB -1.205 17.712 19.000 -0.137 0.000 0.814 196 A HN 0.472 nan 8.150 nan 0.000 0.444 197 T N 0.148 114.711 114.554 0.017 0.000 2.737 197 T HA 0.024 4.376 4.350 0.003 0.000 0.265 197 T C 2.267 176.922 174.700 -0.076 0.000 1.038 197 T CA 1.526 63.598 62.100 -0.047 0.000 1.144 197 T CB -0.471 68.313 68.868 -0.140 0.000 0.866 197 T HN 0.594 nan 8.240 nan 0.000 0.434 198 A N 1.483 124.283 122.820 -0.033 0.000 1.978 198 A HA -0.187 4.134 4.320 0.003 0.000 0.220 198 A C 2.277 179.963 177.584 0.169 0.000 1.170 198 A CA 1.505 53.583 52.037 0.069 0.000 0.636 198 A CB -0.604 18.471 19.000 0.125 0.000 0.810 198 A HN 0.575 nan 8.150 nan 0.000 0.448 199 Q N -0.573 119.255 119.800 0.048 0.000 2.079 199 Q HA -0.085 4.256 4.340 0.003 0.000 0.200 199 Q C 2.055 177.977 176.000 -0.129 0.000 0.974 199 Q CA 1.474 57.163 55.803 -0.191 0.000 0.840 199 Q CB -0.328 28.243 28.738 -0.278 0.000 0.898 199 Q HN 0.756 nan 8.270 nan 0.000 0.430 200 I N 0.399 120.916 120.570 -0.089 0.000 2.286 200 I HA -0.281 3.890 4.170 0.003 0.000 0.248 200 I C 2.383 178.528 176.117 0.047 0.000 1.115 200 I CA 1.125 62.392 61.300 -0.055 0.000 1.392 200 I CB -0.225 37.753 38.000 -0.036 0.000 1.065 200 I HN 0.257 nan 8.210 nan 0.000 0.418 201 M N 0.285 119.894 119.600 0.015 0.000 2.175 201 M HA -0.192 4.290 4.480 0.003 0.000 0.264 201 M C 2.332 178.552 176.300 -0.132 0.000 1.063 201 M CA 1.548 56.866 55.300 0.029 0.000 1.119 201 M CB -0.302 32.265 32.600 -0.055 0.000 1.377 201 M HN 0.016 nan 8.290 nan 0.000 0.415 202 K N 0.272 120.649 120.400 -0.038 0.000 2.148 202 K HA -0.180 4.141 4.320 0.003 0.000 0.204 202 K C 1.717 178.210 176.600 -0.180 0.000 1.050 202 K CA 1.409 57.662 56.287 -0.056 0.000 0.942 202 K CB -0.704 31.919 32.500 0.205 0.000 0.724 202 K HN 0.320 nan 8.250 nan 0.000 0.446 203 Y N 0.374 120.506 120.300 -0.281 0.000 2.256 203 Y HA -0.208 4.344 4.550 0.003 0.000 0.288 203 Y C 1.474 177.129 175.900 -0.409 0.000 1.155 203 Y CA 2.022 59.904 58.100 -0.364 0.000 1.203 203 Y CB 0.001 38.178 38.460 -0.471 0.000 0.980 203 Y HN 0.290 nan 8.280 nan 0.000 0.530 204 H N -0.561 118.386 119.070 -0.206 0.000 2.575 204 H HA 0.147 4.704 4.556 0.003 0.000 0.267 204 H C 0.305 175.390 175.328 -0.406 0.000 0.966 204 H CA 0.538 56.430 56.048 -0.260 0.000 1.165 204 H CB -0.117 29.626 29.762 -0.032 0.000 1.433 204 H HN 0.306 nan 8.280 nan 0.000 0.544 205 N N 0.602 118.949 118.700 -0.588 0.000 2.707 205 N HA -0.278 4.464 4.740 0.003 0.000 0.253 205 N C -0.855 173.912 175.510 -1.239 0.000 0.998 205 N CA 0.875 53.178 53.050 -1.246 0.000 0.751 205 N CB -1.484 36.640 38.487 -0.605 0.000 0.920 205 N HN 0.471 nan 8.380 nan 0.000 0.539 206 Y N -0.294 119.431 120.300 -0.959 0.000 2.562 206 Y HA 0.549 5.100 4.550 0.003 0.000 0.345 206 Y C -2.464 173.515 175.900 0.132 0.000 1.045 206 Y CA -1.717 56.191 58.100 -0.320 0.000 1.028 206 Y CB 2.007 40.249 38.460 -0.364 0.000 1.297 206 Y HN -0.101 nan 8.280 nan 0.000 0.463 207 P HA 0.284 nan 4.420 nan 0.000 0.297 207 P C -1.020 176.387 177.300 0.178 0.000 1.303 207 P CA 0.133 62.728 63.100 -0.841 0.000 0.753 207 P CB 1.770 33.190 31.700 -0.468 0.000 1.281 208 N N -1.752 117.004 118.700 0.094 0.000 2.510 208 N HA 0.079 4.820 4.740 0.003 0.000 0.186 208 N C 0.102 175.698 175.510 0.144 0.000 1.051 208 N CA 0.339 53.554 53.050 0.275 0.000 0.877 208 N CB 0.323 38.929 38.487 0.198 0.000 1.183 208 N HN 0.279 nan 8.380 nan 0.000 0.443 209 K N 0.624 121.063 120.400 0.065 0.000 2.323 209 K HA 0.384 4.706 4.320 0.003 0.000 0.259 209 K C -0.443 176.182 176.600 0.041 0.000 0.947 209 K CA -0.684 55.602 56.287 -0.001 0.000 0.819 209 K CB 2.180 34.679 32.500 -0.002 0.000 1.109 209 K HN -0.006 nan 8.250 nan 0.000 0.429 210 G N 2.128 110.918 108.800 -0.016 0.000 2.491 210 G HA2 0.047 4.009 3.960 0.003 0.000 0.242 210 G HA3 0.047 4.009 3.960 0.003 0.000 0.242 210 G C 0.582 175.494 174.900 0.020 0.000 1.266 210 G CA -0.342 44.814 45.100 0.092 0.000 0.844 210 G HN 0.616 nan 8.290 nan 0.000 0.571 211 L N 0.436 121.669 121.223 0.016 0.000 2.189 211 L HA 0.387 4.729 4.340 0.003 0.000 0.199 211 L C 1.130 177.987 176.870 -0.020 0.000 1.074 211 L CA 0.852 55.696 54.840 0.005 0.000 0.783 211 L CB 0.119 42.198 42.059 0.033 0.000 0.955 211 L HN 0.491 nan 8.230 nan 0.000 0.460 212 K N 0.315 120.679 120.400 -0.060 0.000 2.513 212 K HA 0.181 4.502 4.320 0.003 0.000 0.251 212 K C -1.235 175.331 176.600 -0.057 0.000 0.939 212 K CA -0.786 55.479 56.287 -0.037 0.000 0.793 212 K CB 1.764 34.257 32.500 -0.012 0.000 1.241 212 K HN -0.111 nan 8.250 nan 0.000 0.431 213 D N 1.679 122.069 120.400 -0.016 0.000 2.364 213 D HA 0.021 4.663 4.640 0.003 0.000 0.236 213 D C -0.743 175.588 176.300 0.052 0.000 1.221 213 D CA 0.771 54.756 54.000 -0.025 0.000 0.891 213 D CB 0.331 41.186 40.800 0.091 0.000 1.190 213 D HN 0.349 nan 8.370 nan 0.000 0.449 214 Y N -0.984 119.222 120.300 -0.157 0.000 2.588 214 Y HA 0.436 4.988 4.550 0.003 0.000 0.343 214 Y C -0.611 175.321 175.900 0.054 0.000 1.065 214 Y CA -0.460 57.607 58.100 -0.056 0.000 1.038 214 Y CB 2.343 40.742 38.460 -0.103 0.000 1.297 214 Y HN 0.299 nan 8.280 nan 0.000 0.467 215 T N 3.490 117.788 114.554 -0.427 0.000 2.885 215 T HA 0.629 4.981 4.350 0.003 0.000 0.322 215 T C -2.207 172.429 174.700 -0.107 0.000 1.387 215 T CA -0.337 61.736 62.100 -0.045 0.000 1.041 215 T CB 0.745 69.652 68.868 0.066 0.000 1.287 215 T HN 0.774 nan 8.240 nan 0.000 0.491 216 Y N -0.825 119.439 120.300 -0.059 0.000 2.677 216 Y HA 0.709 5.260 4.550 0.003 0.000 0.334 216 Y C -1.065 174.854 175.900 0.032 0.000 1.196 216 Y CA -1.100 56.988 58.100 -0.020 0.000 1.059 216 Y CB 1.020 39.543 38.460 0.106 0.000 1.315 216 Y HN 0.491 nan 8.280 nan 0.000 0.455 217 T N 3.789 118.335 114.554 -0.013 0.000 2.767 217 T HA 0.361 4.713 4.350 0.003 0.000 0.284 217 T C -0.633 174.052 174.700 -0.025 0.000 0.973 217 T CA -0.501 61.547 62.100 -0.086 0.000 0.996 217 T CB 1.019 69.892 68.868 0.007 0.000 0.927 217 T HN 0.698 nan 8.240 nan 0.000 0.456 218 L N 3.726 124.887 121.223 -0.102 0.000 2.525 218 L HA 0.146 4.487 4.340 0.003 0.000 0.278 218 L C 0.887 177.869 176.870 0.187 0.000 1.218 218 L CA 0.507 55.385 54.840 0.062 0.000 0.878 218 L CB 0.510 42.586 42.059 0.028 0.000 1.127 218 L HN 0.711 nan 8.230 nan 0.000 0.492 219 S N 2.140 117.958 115.700 0.197 0.000 2.593 219 S HA -0.057 4.414 4.470 0.003 0.000 0.300 219 S C 1.456 176.092 174.600 0.060 0.000 1.267 219 S CA 0.268 58.545 58.200 0.127 0.000 1.065 219 S CB 0.317 63.588 63.200 0.119 0.000 0.807 219 S HN 0.888 nan 8.310 nan 0.000 0.499 220 S N 3.395 119.043 115.700 -0.087 0.000 2.515 220 S HA -0.127 4.345 4.470 0.003 0.000 0.231 220 S C 0.991 175.312 174.600 -0.465 0.000 0.987 220 S CA 0.844 58.793 58.200 -0.419 0.000 0.936 220 S CB -0.614 62.433 63.200 -0.255 0.000 0.766 220 S HN 0.930 nan 8.310 nan 0.000 0.528 221 N N 1.332 119.937 118.700 -0.159 0.000 2.314 221 N HA 0.069 4.811 4.740 0.003 0.000 0.200 221 N C -0.126 175.396 175.510 0.021 0.000 1.135 221 N CA -0.337 52.666 53.050 -0.078 0.000 0.835 221 N CB -0.517 37.954 38.487 -0.028 0.000 0.989 221 N HN 0.264 nan 8.380 nan 0.000 0.478 222 N N 2.017 120.788 118.700 0.119 0.000 2.452 222 N HA 0.066 4.808 4.740 0.003 0.000 0.266 222 N C -1.605 174.091 175.510 0.309 0.000 1.175 222 N CA -1.187 52.050 53.050 0.311 0.000 0.945 222 N CB 1.194 39.986 38.487 0.510 0.000 1.063 222 N HN 0.136 nan 8.380 nan 0.000 0.472 223 P HA -0.003 nan 4.420 nan 0.000 0.245 223 P C 0.208 177.311 177.300 -0.328 0.000 1.206 223 P CA 0.702 63.694 63.100 -0.180 0.000 0.781 223 P CB 0.053 31.524 31.700 -0.381 0.000 0.994 224 Y N -1.122 119.178 120.300 -0.001 0.000 2.511 224 Y HA 0.248 4.799 4.550 0.002 0.000 0.279 224 Y C 0.872 176.304 175.900 -0.779 0.000 1.157 224 Y CA 0.078 57.966 58.100 -0.353 0.000 1.300 224 Y CB -0.188 38.014 38.460 -0.431 0.000 1.052 224 Y HN -0.207 nan 8.280 nan 0.000 0.529 225 F N -0.601 119.405 119.950 0.092 0.000 2.603 225 F HA 0.362 4.891 4.527 0.003 0.000 0.317 225 F C -0.052 175.580 175.800 -0.280 0.000 1.066 225 F CA -1.696 56.251 58.000 -0.088 0.000 0.941 225 F CB 0.939 39.854 39.000 -0.141 0.000 1.291 225 F HN -0.267 nan 8.300 nan 0.000 0.472 226 N N 0.723 119.391 118.700 -0.052 0.000 2.503 226 N HA 0.173 4.915 4.740 0.003 0.000 0.267 226 N C -0.874 174.448 175.510 -0.315 0.000 1.214 226 N CA -0.072 52.924 53.050 -0.090 0.000 0.959 226 N CB 0.513 38.993 38.487 -0.011 0.000 1.142 226 N HN 0.546 nan 8.380 nan 0.000 0.455 227 H N 0.303 119.419 119.070 0.076 0.000 2.622 227 H HA 0.398 4.956 4.556 0.003 0.000 0.363 227 H C -1.602 173.745 175.328 0.031 0.000 1.151 227 H CA -1.072 55.009 56.048 0.055 0.000 1.184 227 H CB 1.489 31.282 29.762 0.052 0.000 1.643 227 H HN 0.497 nan 8.280 nan 0.000 0.531 228 P HA 0.279 nan 4.420 nan 0.000 0.276 228 P C -0.873 176.442 177.300 0.025 0.000 1.252 228 P CA -0.614 62.561 63.100 0.124 0.000 0.802 228 P CB 1.504 33.244 31.700 0.067 0.000 1.035 229 K N 1.445 121.849 120.400 0.008 0.000 2.578 229 K HA 0.345 4.667 4.320 0.003 0.000 0.250 229 K C -1.022 175.504 176.600 -0.123 0.000 0.955 229 K CA -0.425 55.807 56.287 -0.091 0.000 0.825 229 K CB 0.727 33.121 32.500 -0.178 0.000 1.151 229 K HN 0.309 nan 8.250 nan 0.000 0.432 230 N N 4.589 123.214 118.700 -0.124 0.000 2.372 230 N HA 0.421 5.162 4.740 0.003 0.000 0.291 230 N C -1.194 174.221 175.510 -0.159 0.000 1.024 230 N CA -0.569 52.392 53.050 -0.149 0.000 0.873 230 N CB 1.465 39.903 38.487 -0.082 0.000 1.206 230 N HN 0.308 nan 8.380 nan 0.000 0.486 231 L N 2.048 123.123 121.223 -0.248 0.000 2.334 231 L HA 0.593 4.934 4.340 0.003 0.000 0.276 231 L C -0.588 176.346 176.870 0.106 0.000 1.014 231 L CA -0.710 54.059 54.840 -0.118 0.000 0.815 231 L CB 1.083 43.011 42.059 -0.219 0.000 1.268 231 L HN 0.441 nan 8.230 nan 0.000 0.428 232 F N 2.070 122.025 119.950 0.007 0.000 2.561 232 F HA 0.831 5.360 4.527 0.003 0.000 0.313 232 F C -0.906 174.944 175.800 0.083 0.000 1.126 232 F CA -0.754 57.276 58.000 0.050 0.000 0.918 232 F CB 1.568 40.569 39.000 0.002 0.000 1.199 232 F HN 0.515 nan 8.300 nan 0.000 0.444 233 A N 4.211 126.582 122.820 -0.748 0.000 2.304 233 A HA 0.730 5.051 4.320 0.003 0.000 0.314 233 A C -0.368 176.591 177.584 -1.040 0.000 1.187 233 A CA -0.279 51.396 52.037 -0.603 0.000 0.810 233 A CB 0.815 19.701 19.000 -0.190 0.000 1.183 233 A HN 1.373 nan 8.150 nan 0.000 0.487 234 A N 3.300 125.667 122.820 -0.755 0.000 3.117 234 A HA 0.375 4.696 4.320 0.003 0.000 0.255 234 A C 1.089 178.560 177.584 -0.188 0.000 1.583 234 A CA -0.236 51.565 52.037 -0.394 0.000 1.234 234 A CB -1.142 17.871 19.000 0.022 0.000 1.076 234 A HN 0.845 nan 8.150 nan 0.000 0.653 235 I N 0.436 120.884 120.570 -0.204 0.000 2.236 235 I HA -0.339 3.833 4.170 0.003 0.000 0.249 235 I C 2.811 178.866 176.117 -0.103 0.000 1.102 235 I CA 1.948 63.176 61.300 -0.119 0.000 1.365 235 I CB -0.203 37.684 38.000 -0.189 0.000 1.051 235 I HN 0.665 nan 8.210 nan 0.000 0.420 236 S N -0.099 115.553 115.700 -0.081 0.000 2.469 236 S HA -0.155 4.317 4.470 0.003 0.000 0.238 236 S C 1.747 176.316 174.600 -0.050 0.000 0.998 236 S CA 1.455 59.628 58.200 -0.046 0.000 0.957 236 S CB -0.770 62.425 63.200 -0.009 0.000 0.764 236 S HN 0.618 nan 8.310 nan 0.000 0.514 237 T N -0.951 113.563 114.554 -0.065 0.000 3.134 237 T HA 0.361 4.713 4.350 0.003 0.000 0.260 237 T C 0.486 175.105 174.700 -0.135 0.000 1.027 237 T CA -0.755 61.303 62.100 -0.069 0.000 0.913 237 T CB -0.090 68.761 68.868 -0.028 0.000 1.046 237 T HN 0.153 nan 8.240 nan 0.000 0.553 238 R N 1.693 122.057 120.500 -0.227 0.000 2.410 238 R HA 0.376 4.717 4.340 0.003 0.000 0.288 238 R C -0.204 175.832 176.300 -0.439 0.000 1.051 238 R CA -0.296 55.544 56.100 -0.434 0.000 1.021 238 R CB 0.736 30.548 30.300 -0.813 0.000 1.032 238 R HN 0.337 nan 8.270 nan 0.000 0.481 239 Q N 3.033 122.586 119.800 -0.411 0.000 2.965 239 Q HA 0.174 4.516 4.340 0.003 0.000 0.288 239 Q C -1.044 174.806 176.000 -0.251 0.000 0.974 239 Q CA -0.358 55.300 55.803 -0.240 0.000 0.849 239 Q CB 0.764 29.427 28.738 -0.126 0.000 1.280 239 Q HN 0.518 nan 8.270 nan 0.000 0.441 240 Y N 1.528 121.756 120.300 -0.120 0.000 2.815 240 Y HA -0.091 4.461 4.550 0.003 0.000 0.346 240 Y C 1.280 176.930 175.900 -0.415 0.000 1.267 240 Y CA 0.197 58.080 58.100 -0.362 0.000 1.604 240 Y CB 0.267 38.435 38.460 -0.485 0.000 1.218 240 Y HN 0.265 nan 8.280 nan 0.000 0.527 241 N N 4.546 123.107 118.700 -0.231 0.000 2.602 241 N HA -0.009 4.733 4.740 0.003 0.000 0.238 241 N C -0.438 174.979 175.510 -0.154 0.000 1.084 241 N CA -0.505 52.476 53.050 -0.115 0.000 0.952 241 N CB 0.186 38.645 38.487 -0.046 0.000 1.244 241 N HN 0.677 nan 8.380 nan 0.000 0.512 242 W N 2.463 123.827 121.300 0.107 0.000 3.109 242 W HA 0.124 4.786 4.660 0.003 0.000 0.242 242 W C 1.364 177.927 176.519 0.073 0.000 1.318 242 W CA -0.217 57.184 57.345 0.093 0.000 1.491 242 W CB -0.295 29.215 29.460 0.084 0.000 1.120 242 W HN 0.551 nan 8.180 nan 0.000 0.715 243 N N -0.394 118.422 118.700 0.193 0.000 2.368 243 N HA -0.062 4.680 4.740 0.003 0.000 0.178 243 N C 1.437 176.999 175.510 0.086 0.000 1.076 243 N CA 0.257 53.385 53.050 0.129 0.000 0.889 243 N CB 0.088 38.630 38.487 0.092 0.000 1.040 243 N HN 0.050 nan 8.380 nan 0.000 0.463 244 N N 0.774 119.511 118.700 0.063 0.000 2.405 244 N HA 0.112 4.854 4.740 0.003 0.000 0.175 244 N C 0.098 175.666 175.510 0.098 0.000 1.051 244 N CA 0.431 53.511 53.050 0.049 0.000 0.899 244 N CB 0.607 39.102 38.487 0.015 0.000 1.000 244 N HN 0.184 nan 8.380 nan 0.000 0.451 245 I N 2.924 123.555 120.570 0.101 0.000 2.227 245 I HA 0.104 4.276 4.170 0.003 0.000 0.297 245 I C 0.114 176.428 176.117 0.328 0.000 1.173 245 I CA -0.303 61.115 61.300 0.198 0.000 1.356 245 I CB -0.345 37.681 38.000 0.044 0.000 1.485 245 I HN -0.150 nan 8.210 nan 0.000 0.604 246 L N 6.797 128.160 121.223 0.233 0.000 2.483 246 L HA 0.067 4.408 4.340 0.003 0.000 0.277 246 L C -0.808 176.263 176.870 0.336 0.000 1.248 246 L CA -0.997 53.891 54.840 0.081 0.000 0.825 246 L CB -0.277 41.547 42.059 -0.392 0.000 1.096 246 L HN 0.315 nan 8.230 nan 0.000 0.512 247 P HA -0.036 nan 4.420 nan 0.000 0.231 247 P C 0.354 177.903 177.300 0.415 0.000 1.168 247 P CA 0.895 64.146 63.100 0.251 0.000 0.779 247 P CB 0.464 32.219 31.700 0.092 0.000 0.844 248 T N -1.845 112.950 114.554 0.401 0.000 2.827 248 T HA 0.470 4.822 4.350 0.003 0.000 0.328 248 T C -2.295 172.537 174.700 0.221 0.000 1.598 248 T CA -0.512 61.900 62.100 0.520 0.000 1.043 248 T CB 0.729 69.831 68.868 0.390 0.000 1.447 248 T HN -0.282 nan 8.240 nan 0.000 0.491 249 Y N 1.331 121.772 120.300 0.235 0.000 2.462 249 Y HA 0.546 5.098 4.550 0.003 0.000 0.346 249 Y C 1.353 177.304 175.900 0.085 0.000 0.976 249 Y CA -0.558 57.576 58.100 0.057 0.000 1.044 249 Y CB 2.478 40.830 38.460 -0.179 0.000 1.230 249 Y HN 0.723 nan 8.280 nan 0.000 0.455 250 S N -0.234 115.557 115.700 0.151 0.000 2.512 250 S HA 0.347 4.818 4.470 0.003 0.000 0.216 250 S C 1.360 176.022 174.600 0.104 0.000 1.006 250 S CA 0.452 58.724 58.200 0.120 0.000 0.915 250 S CB 0.175 63.418 63.200 0.071 0.000 0.824 250 S HN 1.462 nan 8.310 nan 0.000 0.497 251 G N 1.636 110.500 108.800 0.107 0.000 2.176 251 G HA2 -0.222 3.740 3.960 0.003 0.000 0.232 251 G HA3 -0.222 3.740 3.960 0.003 0.000 0.232 251 G C 0.768 175.700 174.900 0.052 0.000 0.986 251 G CA 0.124 45.266 45.100 0.069 0.000 0.643 251 G HN 0.509 nan 8.290 nan 0.000 0.522 252 R N 0.218 120.749 120.500 0.050 0.000 2.362 252 R HA 0.271 4.612 4.340 0.003 0.000 0.227 252 R C 0.346 176.664 176.300 0.030 0.000 0.905 252 R CA -0.120 56.000 56.100 0.034 0.000 1.067 252 R CB 0.261 30.577 30.300 0.026 0.000 1.078 252 R HN 0.419 nan 8.270 nan 0.000 0.516 253 E N 1.176 121.404 120.200 0.047 0.000 2.442 253 E HA -0.041 4.310 4.350 0.003 0.000 0.260 253 E C 0.628 177.253 176.600 0.040 0.000 1.148 253 E CA 0.163 56.590 56.400 0.045 0.000 0.976 253 E CB 0.464 30.231 29.700 0.113 0.000 0.967 253 E HN 0.107 nan 8.360 nan 0.000 0.454 254 S N 0.734 116.453 115.700 0.031 0.000 2.549 254 S HA 0.134 4.606 4.470 0.003 0.000 0.260 254 S C 0.825 175.438 174.600 0.022 0.000 1.217 254 S CA -0.307 57.906 58.200 0.021 0.000 1.001 254 S CB 0.194 63.402 63.200 0.014 0.000 1.059 254 S HN 0.427 nan 8.310 nan 0.000 0.537 255 N N -0.166 118.540 118.700 0.010 0.000 2.300 255 N HA 0.054 4.795 4.740 0.003 0.000 0.179 255 N C 1.631 177.142 175.510 0.001 0.000 1.016 255 N CA 0.735 53.785 53.050 -0.000 0.000 0.876 255 N CB -0.853 37.631 38.487 -0.005 0.000 0.979 255 N HN 0.387 nan 8.380 nan 0.000 0.432 256 V N 0.778 120.698 119.914 0.010 0.000 2.295 256 V HA -0.223 3.899 4.120 0.003 0.000 0.246 256 V C 2.102 178.215 176.094 0.031 0.000 1.049 256 V CA 1.601 63.907 62.300 0.010 0.000 1.024 256 V CB -0.536 31.293 31.823 0.010 0.000 0.648 256 V HN 0.245 nan 8.190 nan 0.000 0.447 257 Q N -0.227 119.615 119.800 0.070 0.000 2.079 257 Q HA -0.134 4.207 4.340 0.003 0.000 0.200 257 Q C 2.313 178.465 176.000 0.252 0.000 0.974 257 Q CA 1.487 57.395 55.803 0.175 0.000 0.840 257 Q CB -0.181 28.651 28.738 0.157 0.000 0.898 257 Q HN 0.582 nan 8.270 nan 0.000 0.430 258 K N -0.197 120.268 120.400 0.109 0.000 2.062 258 K HA -0.114 4.208 4.320 0.003 0.000 0.205 258 K C 2.060 178.558 176.600 -0.171 0.000 1.051 258 K CA 1.366 57.583 56.287 -0.117 0.000 0.941 258 K CB -0.204 32.236 32.500 -0.101 0.000 0.719 258 K HN 0.195 nan 8.250 nan 0.000 0.440 259 M N 1.755 121.302 119.600 -0.088 0.000 2.082 259 M HA -0.170 4.311 4.480 0.003 0.000 0.258 259 M C 2.070 178.310 176.300 -0.099 0.000 1.069 259 M CA 1.938 57.185 55.300 -0.088 0.000 1.102 259 M CB -0.476 32.094 32.600 -0.051 0.000 1.336 259 M HN 0.104 nan 8.290 nan 0.000 0.404 260 A N 0.190 122.966 122.820 -0.072 0.000 1.849 260 A HA -0.188 4.134 4.320 0.003 0.000 0.217 260 A C 2.250 179.751 177.584 -0.138 0.000 1.202 260 A CA 2.322 54.313 52.037 -0.077 0.000 0.629 260 A CB -1.375 17.609 19.000 -0.027 0.000 0.834 260 A HN 0.667 nan 8.150 nan 0.000 0.447 261 I N 0.753 121.199 120.570 -0.207 0.000 2.202 261 I HA -0.200 3.972 4.170 0.003 0.000 0.242 261 I C 2.733 178.661 176.117 -0.315 0.000 1.091 261 I CA 2.381 63.478 61.300 -0.339 0.000 1.368 261 I CB -0.519 37.031 38.000 -0.749 0.000 1.058 261 I HN 0.453 nan 8.210 nan 0.000 0.410 262 S N -0.367 115.135 115.700 -0.331 0.000 2.419 262 S HA -0.289 4.182 4.470 0.003 0.000 0.235 262 S C 2.021 176.533 174.600 -0.147 0.000 1.019 262 S CA 1.573 59.626 58.200 -0.245 0.000 0.982 262 S CB -0.847 62.200 63.200 -0.256 0.000 0.789 262 S HN 0.747 nan 8.310 nan 0.000 0.490 263 E N 0.503 120.634 120.200 -0.116 0.000 2.122 263 E HA -0.052 4.300 4.350 0.003 0.000 0.190 263 E C 2.042 178.641 176.600 -0.001 0.000 0.977 263 E CA 0.711 57.086 56.400 -0.042 0.000 0.820 263 E CB -0.207 29.482 29.700 -0.018 0.000 0.770 263 E HN 0.481 nan 8.360 nan 0.000 0.462 264 L N 0.945 122.127 121.223 -0.068 0.000 1.994 264 L HA -0.188 4.154 4.340 0.003 0.000 0.208 264 L C 2.290 179.105 176.870 -0.091 0.000 1.071 264 L CA 1.812 56.567 54.840 -0.142 0.000 0.745 264 L CB -0.475 41.416 42.059 -0.280 0.000 0.892 264 L HN 0.214 nan 8.230 nan 0.000 0.431 265 M N -0.541 119.002 119.600 -0.095 0.000 2.202 265 M HA -0.180 4.302 4.480 0.003 0.000 0.262 265 M C 2.324 178.633 176.300 0.016 0.000 1.063 265 M CA 1.782 57.052 55.300 -0.051 0.000 1.097 265 M CB -1.610 30.957 32.600 -0.056 0.000 1.382 265 M HN 0.520 nan 8.290 nan 0.000 0.413 266 A N 0.032 122.864 122.820 0.019 0.000 1.929 266 A HA -0.125 4.197 4.320 0.003 0.000 0.216 266 A C 1.790 179.441 177.584 0.112 0.000 1.176 266 A CA 1.489 53.563 52.037 0.061 0.000 0.628 266 A CB -0.413 18.593 19.000 0.010 0.000 0.816 266 A HN 0.391 nan 8.150 nan 0.000 0.444 267 D N -0.122 120.354 120.400 0.126 0.000 2.123 267 D HA -0.066 4.576 4.640 0.003 0.000 0.200 267 D C 2.084 178.530 176.300 0.243 0.000 0.976 267 D CA 1.301 55.417 54.000 0.192 0.000 0.831 267 D CB -0.501 40.497 40.800 0.329 0.000 0.974 267 D HN 0.214 nan 8.370 nan 0.000 0.469 268 V N 1.306 121.348 119.914 0.214 0.000 2.295 268 V HA -0.149 3.972 4.120 0.003 0.000 0.246 268 V C 2.601 178.706 176.094 0.019 0.000 1.049 268 V CA 2.062 64.442 62.300 0.133 0.000 1.024 268 V CB -1.133 30.654 31.823 -0.060 0.000 0.648 268 V HN 0.248 nan 8.190 nan 0.000 0.447 269 G N -0.427 108.400 108.800 0.044 0.000 2.450 269 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 269 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 269 G C 1.573 176.471 174.900 -0.003 0.000 1.130 269 G CA 1.048 46.163 45.100 0.024 0.000 0.760 269 G HN 0.503 nan 8.290 nan 0.000 0.557 270 I N 1.294 121.928 120.570 0.107 0.000 2.400 270 I HA -0.113 4.058 4.170 0.003 0.000 0.248 270 I C 3.052 179.031 176.117 -0.231 0.000 1.109 270 I CA 1.151 62.545 61.300 0.158 0.000 1.425 270 I CB -0.144 38.082 38.000 0.377 0.000 1.094 270 I HN 0.300 nan 8.210 nan 0.000 0.425 271 S N 0.888 116.379 115.700 -0.347 0.000 2.462 271 S HA -0.124 4.348 4.470 0.003 0.000 0.243 271 S C 1.472 175.585 174.600 -0.811 0.000 1.003 271 S CA 1.214 58.887 58.200 -0.879 0.000 0.970 271 S CB -0.829 62.099 63.200 -0.454 0.000 0.762 271 S HN 0.403 nan 8.310 nan 0.000 0.510 272 V N -2.537 117.070 119.914 -0.512 0.000 3.085 272 V HA 0.409 4.531 4.120 0.003 0.000 0.345 272 V C -0.312 175.499 176.094 -0.471 0.000 1.397 272 V CA -0.063 61.981 62.300 -0.427 0.000 1.165 272 V CB -1.246 30.394 31.823 -0.306 0.000 1.153 272 V HN 0.238 nan 8.190 nan 0.000 0.495 273 D N -0.488 119.454 120.400 -0.764 0.000 2.751 273 D HA -0.230 4.412 4.640 0.003 0.000 0.233 273 D C 0.202 176.101 176.300 -0.669 0.000 1.149 273 D CA 1.339 54.611 54.000 -1.214 0.000 0.682 273 D CB -1.283 39.213 40.800 -0.507 0.000 1.068 273 D HN 0.614 nan 8.370 nan 0.000 0.429 274 M N 1.031 120.307 119.600 -0.540 0.000 2.336 274 M HA -0.002 4.480 4.480 0.003 0.000 0.371 274 M C -0.169 175.919 176.300 -0.353 0.000 1.542 274 M CA 0.225 55.227 55.300 -0.497 0.000 0.959 274 M CB 0.387 32.461 32.600 -0.876 0.000 2.033 274 M HN 0.061 nan 8.290 nan 0.000 0.472 275 D N 4.781 125.057 120.400 -0.207 0.000 2.393 275 D HA 0.158 4.800 4.640 0.003 0.000 0.232 275 D C -1.302 174.981 176.300 -0.027 0.000 1.192 275 D CA 0.151 54.150 54.000 -0.002 0.000 0.882 275 D CB -0.121 40.707 40.800 0.047 0.000 1.038 275 D HN 0.522 nan 8.370 nan 0.000 0.499 276 Y N 2.082 122.460 120.300 0.131 0.000 2.346 276 Y HA 0.522 5.073 4.550 0.002 0.000 0.330 276 Y C 1.453 177.466 175.900 0.189 0.000 1.178 276 Y CA 0.348 58.522 58.100 0.123 0.000 1.331 276 Y CB 1.680 40.178 38.460 0.063 0.000 1.253 276 Y HN 0.486 nan 8.280 nan 0.000 0.529 277 G N 1.839 110.728 108.800 0.149 0.000 2.427 277 G HA2 0.174 4.135 3.960 0.003 0.000 0.306 277 G HA3 0.174 4.135 3.960 0.003 0.000 0.306 277 G C -2.658 171.967 174.900 -0.460 0.000 1.280 277 G CA -0.999 43.845 45.100 -0.426 0.000 0.837 277 G HN 0.236 nan 8.290 nan 0.000 0.482 278 P HA 0.031 nan 4.420 nan 0.000 0.222 278 P C 0.669 177.734 177.300 -0.393 0.000 1.142 278 P CA 1.926 64.557 63.100 -0.782 0.000 0.788 278 P CB 0.146 31.051 31.700 -1.325 0.000 0.767 279 S N -3.309 112.229 115.700 -0.269 0.000 2.564 279 S HA 0.665 5.137 4.470 0.003 0.000 0.274 279 S C -0.807 173.760 174.600 -0.054 0.000 1.124 279 S CA -0.640 57.508 58.200 -0.085 0.000 0.869 279 S CB 1.781 64.961 63.200 -0.034 0.000 1.105 279 S HN -0.218 nan 8.310 nan 0.000 0.472 280 S N 0.504 116.193 115.700 -0.018 0.000 2.557 280 S HA 0.858 5.330 4.470 0.003 0.000 0.291 280 S C -0.063 174.480 174.600 -0.094 0.000 1.116 280 S CA -0.661 57.505 58.200 -0.057 0.000 0.992 280 S CB 1.550 64.712 63.200 -0.063 0.000 1.028 280 S HN 1.204 nan 8.310 nan 0.000 0.484 281 G N 0.636 109.371 108.800 -0.108 0.000 2.498 281 G HA2 0.730 4.691 3.960 0.003 0.000 0.312 281 G HA3 0.730 4.691 3.960 0.003 0.000 0.312 281 G C -1.101 173.708 174.900 -0.152 0.000 1.230 281 G CA -0.627 44.404 45.100 -0.115 0.000 0.968 281 G HN 0.653 nan 8.290 nan 0.000 0.481 282 S N -1.123 114.487 115.700 -0.150 0.000 2.588 282 S HA 0.592 5.064 4.470 0.003 0.000 0.275 282 S C 1.296 175.817 174.600 -0.132 0.000 1.130 282 S CA 0.439 58.544 58.200 -0.159 0.000 0.855 282 S CB 1.525 64.611 63.200 -0.191 0.000 1.116 282 S HN 1.460 nan 8.310 nan 0.000 0.472 283 A N 2.236 124.982 122.820 -0.123 0.000 1.948 283 A HA 0.381 4.703 4.320 0.003 0.000 0.220 283 A C 1.692 179.219 177.584 -0.095 0.000 1.177 283 A CA 2.260 54.237 52.037 -0.101 0.000 0.636 283 A CB -1.717 17.229 19.000 -0.090 0.000 0.815 283 A HN 2.326 nan 8.150 nan 0.000 0.449 284 G N -2.181 106.553 108.800 -0.110 0.000 2.662 284 G HA2 -0.257 3.704 3.960 0.003 0.000 0.236 284 G HA3 -0.257 3.704 3.960 0.003 0.000 0.236 284 G C 1.107 175.908 174.900 -0.166 0.000 1.212 284 G CA 0.694 45.749 45.100 -0.074 0.000 0.968 284 G HN 0.856 nan 8.290 nan 0.000 0.576 285 S N 0.674 116.328 115.700 -0.076 0.000 2.425 285 S HA -0.312 4.160 4.470 0.003 0.000 0.256 285 S C 2.811 177.288 174.600 -0.206 0.000 1.101 285 S CA 4.215 62.315 58.200 -0.166 0.000 1.188 285 S CB -0.892 62.307 63.200 -0.002 0.000 1.085 285 S HN 2.055 nan 8.310 nan 0.000 0.439 286 S N 1.433 117.059 115.700 -0.124 0.000 2.399 286 S HA -0.056 4.415 4.470 0.003 0.000 0.231 286 S C 1.766 176.290 174.600 -0.128 0.000 1.022 286 S CA 0.673 58.813 58.200 -0.101 0.000 0.983 286 S CB -0.266 62.898 63.200 -0.060 0.000 0.803 286 S HN 0.362 nan 8.310 nan 0.000 0.480 287 R N 0.634 121.031 120.500 -0.171 0.000 2.112 287 R HA 0.256 4.597 4.340 0.003 0.000 0.216 287 R C 2.405 178.556 176.300 -0.248 0.000 1.080 287 R CA 0.955 56.937 56.100 -0.196 0.000 0.996 287 R CB -1.280 28.885 30.300 -0.224 0.000 0.902 287 R HN 0.429 nan 8.270 nan 0.000 0.449 288 V N 2.562 122.279 119.914 -0.328 0.000 2.343 288 V HA -0.303 3.818 4.120 0.003 0.000 0.247 288 V C 2.589 178.484 176.094 -0.331 0.000 1.051 288 V CA 2.320 64.367 62.300 -0.422 0.000 1.036 288 V CB -0.576 30.759 31.823 -0.814 0.000 0.654 288 V HN 0.390 nan 8.190 nan 0.000 0.451 289 Q N 0.856 120.491 119.800 -0.276 0.000 2.083 289 Q HA -0.194 4.148 4.340 0.003 0.000 0.198 289 Q C 2.229 178.164 176.000 -0.109 0.000 0.969 289 Q CA 1.904 57.600 55.803 -0.179 0.000 0.838 289 Q CB -0.590 28.074 28.738 -0.125 0.000 0.900 289 Q HN 0.526 nan 8.270 nan 0.000 0.436 290 R N 0.201 120.639 120.500 -0.104 0.000 2.115 290 R HA 0.019 4.361 4.340 0.003 0.000 0.230 290 R C 2.088 178.342 176.300 -0.076 0.000 1.111 290 R CA 1.184 57.245 56.100 -0.064 0.000 0.976 290 R CB -0.393 29.875 30.300 -0.053 0.000 0.870 290 R HN 0.411 nan 8.270 nan 0.000 0.445 291 A N 0.934 123.676 122.820 -0.130 0.000 1.897 291 A HA -0.077 4.245 4.320 0.003 0.000 0.215 291 A C 2.125 179.715 177.584 0.010 0.000 1.181 291 A CA 0.880 52.834 52.037 -0.139 0.000 0.620 291 A CB -0.474 18.419 19.000 -0.177 0.000 0.821 291 A HN 0.320 nan 8.150 nan 0.000 0.443 292 L N -0.746 120.486 121.223 0.014 0.000 2.042 292 L HA -0.235 4.107 4.340 0.003 0.000 0.210 292 L C 2.637 179.609 176.870 0.170 0.000 1.076 292 L CA 1.807 56.670 54.840 0.038 0.000 0.749 292 L CB -0.338 41.580 42.059 -0.235 0.000 0.893 292 L HN 0.383 nan 8.230 nan 0.000 0.432 293 K N -0.439 120.023 120.400 0.103 0.000 2.005 293 K HA -0.096 4.226 4.320 0.003 0.000 0.206 293 K C 2.050 178.711 176.600 0.102 0.000 1.044 293 K CA 1.104 57.471 56.287 0.133 0.000 0.942 293 K CB -0.021 32.528 32.500 0.082 0.000 0.727 293 K HN 0.259 nan 8.250 nan 0.000 0.439 294 E N 0.602 120.826 120.200 0.041 0.000 2.072 294 E HA -0.122 4.229 4.350 0.003 0.000 0.190 294 E C 1.675 178.257 176.600 -0.029 0.000 0.982 294 E CA 1.267 57.676 56.400 0.016 0.000 0.803 294 E CB 0.014 29.721 29.700 0.010 0.000 0.755 294 E HN 0.270 nan 8.360 nan 0.000 0.453 295 N N -0.189 118.434 118.700 -0.128 0.000 2.258 295 N HA -0.007 4.734 4.740 0.003 0.000 0.183 295 N C 1.087 176.400 175.510 -0.328 0.000 1.029 295 N CA 0.762 53.613 53.050 -0.332 0.000 0.857 295 N CB -0.008 38.068 38.487 -0.685 0.000 1.008 295 N HN 0.029 nan 8.380 nan 0.000 0.433 296 F N -0.167 119.839 119.950 0.093 0.000 2.765 296 F HA 0.336 4.864 4.527 0.003 0.000 0.302 296 F C 1.482 177.418 175.800 0.227 0.000 1.111 296 F CA -0.117 57.984 58.000 0.168 0.000 1.359 296 F CB 0.184 39.286 39.000 0.170 0.000 1.097 296 F HN 0.069 nan 8.300 nan 0.000 0.577 297 G N -0.264 108.730 108.800 0.323 0.000 2.160 297 G HA2 -0.337 3.625 3.960 0.003 0.000 0.251 297 G HA3 -0.337 3.625 3.960 0.003 0.000 0.251 297 G C 0.024 175.172 174.900 0.414 0.000 1.008 297 G CA -0.327 44.952 45.100 0.298 0.000 0.724 297 G HN 0.273 nan 8.290 nan 0.000 0.514 298 Y N 0.217 120.672 120.300 0.259 0.000 2.296 298 Y HA 0.367 4.919 4.550 0.003 0.000 0.343 298 Y C 1.228 177.175 175.900 0.078 0.000 1.292 298 Y CA -0.686 57.527 58.100 0.189 0.000 1.490 298 Y CB 0.297 38.824 38.460 0.111 0.000 1.359 298 Y HN 0.210 nan 8.280 nan 0.000 0.599 299 N N 1.217 119.988 118.700 0.117 0.000 2.395 299 N HA -0.113 4.628 4.740 0.003 0.000 0.246 299 N C 0.698 176.255 175.510 0.078 0.000 1.246 299 N CA 0.136 53.215 53.050 0.048 0.000 0.879 299 N CB 0.801 39.280 38.487 -0.014 0.000 1.098 299 N HN 0.554 nan 8.380 nan 0.000 0.444 300 Q N 1.146 120.979 119.800 0.055 0.000 2.364 300 Q HA -0.105 4.237 4.340 0.003 0.000 0.209 300 Q C 1.683 177.727 176.000 0.074 0.000 0.977 300 Q CA 1.047 56.884 55.803 0.058 0.000 0.885 300 Q CB -0.435 28.324 28.738 0.036 0.000 0.941 300 Q HN 0.759 nan 8.270 nan 0.000 0.464 301 S N -0.923 114.823 115.700 0.076 0.000 2.447 301 S HA -0.027 4.445 4.470 0.003 0.000 0.233 301 S C 1.103 175.819 174.600 0.193 0.000 1.006 301 S CA -0.025 58.248 58.200 0.122 0.000 0.957 301 S CB -0.334 62.914 63.200 0.080 0.000 0.773 301 S HN 0.049 nan 8.310 nan 0.000 0.507 302 V N 5.479 125.460 119.914 0.112 0.000 2.458 302 V HA 0.201 4.322 4.120 0.003 0.000 0.287 302 V C 0.510 176.659 176.094 0.093 0.000 1.009 302 V CA 0.321 62.651 62.300 0.050 0.000 1.091 302 V CB -1.053 30.790 31.823 0.034 0.000 0.960 302 V HN 0.746 nan 8.190 nan 0.000 0.476 303 H N 3.383 122.440 119.070 -0.022 0.000 2.981 303 H HA 0.468 5.026 4.556 0.003 0.000 0.327 303 H C -1.041 174.275 175.328 -0.020 0.000 1.342 303 H CA -1.069 54.969 56.048 -0.016 0.000 1.123 303 H CB 1.808 31.574 29.762 0.007 0.000 1.851 303 H HN 0.516 nan 8.280 nan 0.000 0.531 304 Q N 1.573 121.410 119.800 0.062 0.000 2.230 304 Q HA 0.587 4.928 4.340 0.003 0.000 0.248 304 Q C -0.611 175.485 176.000 0.159 0.000 0.915 304 Q CA -0.873 54.940 55.803 0.016 0.000 0.900 304 Q CB 1.145 29.897 28.738 0.024 0.000 1.229 304 Q HN 0.608 nan 8.270 nan 0.000 0.439 305 I N 0.414 121.057 120.570 0.122 0.000 2.647 305 I HA 0.549 4.721 4.170 0.003 0.000 0.295 305 I C -1.290 175.034 176.117 0.346 0.000 1.078 305 I CA -1.037 60.448 61.300 0.309 0.000 1.048 305 I CB 2.296 40.463 38.000 0.279 0.000 1.239 305 I HN 0.448 nan 8.210 nan 0.000 0.421 306 N N 4.153 123.074 118.700 0.368 0.000 2.392 306 N HA 0.227 4.969 4.740 0.003 0.000 0.283 306 N C 0.540 176.000 175.510 -0.082 0.000 1.003 306 N CA -0.680 52.456 53.050 0.142 0.000 0.892 306 N CB 2.352 40.883 38.487 0.072 0.000 1.193 306 N HN 0.678 nan 8.380 nan 0.000 0.487 307 R N 2.896 122.966 120.500 -0.716 0.000 2.134 307 R HA -0.161 4.181 4.340 0.003 0.000 0.248 307 R C 1.763 177.712 176.300 -0.586 0.000 1.143 307 R CA 2.235 57.478 56.100 -1.429 0.000 0.957 307 R CB -1.038 28.597 30.300 -1.108 0.000 0.867 307 R HN 0.754 nan 8.270 nan 0.000 0.441 308 G N -0.855 107.758 108.800 -0.311 0.000 2.586 308 G HA2 -0.172 3.790 3.960 0.003 0.000 0.215 308 G HA3 -0.172 3.790 3.960 0.003 0.000 0.215 308 G C 0.474 175.335 174.900 -0.065 0.000 1.128 308 G CA 0.820 45.818 45.100 -0.170 0.000 0.774 308 G HN 0.369 nan 8.290 nan 0.000 0.543 309 D N -0.699 119.723 120.400 0.035 0.000 2.349 309 D HA 0.218 4.860 4.640 0.003 0.000 0.214 309 D C -0.217 176.010 176.300 -0.121 0.000 1.063 309 D CA 0.103 54.081 54.000 -0.036 0.000 0.847 309 D CB 0.311 41.071 40.800 -0.067 0.000 0.933 309 D HN 0.229 nan 8.370 nan 0.000 0.513 310 F N 0.005 119.938 119.950 -0.028 0.000 2.620 310 F HA 0.289 4.818 4.527 0.003 0.000 0.320 310 F C 0.485 176.300 175.800 0.025 0.000 1.069 310 F CA -1.409 56.629 58.000 0.064 0.000 0.953 310 F CB 1.132 40.284 39.000 0.253 0.000 1.322 310 F HN -0.380 nan 8.300 nan 0.000 0.479 311 S N 0.210 116.092 115.700 0.303 0.000 2.562 311 S HA 0.274 4.746 4.470 0.003 0.000 0.275 311 S C 0.962 175.703 174.600 0.235 0.000 1.281 311 S CA -0.773 57.541 58.200 0.189 0.000 1.045 311 S CB 1.577 64.869 63.200 0.152 0.000 0.962 311 S HN 0.796 nan 8.310 nan 0.000 0.503 312 K N 1.106 121.605 120.400 0.165 0.000 2.107 312 K HA -0.283 4.038 4.320 0.003 0.000 0.211 312 K C 1.838 178.588 176.600 0.250 0.000 1.049 312 K CA 2.156 58.563 56.287 0.201 0.000 0.927 312 K CB -0.231 32.356 32.500 0.145 0.000 0.714 312 K HN 0.674 nan 8.250 nan 0.000 0.452 313 Q N 0.399 120.318 119.800 0.198 0.000 2.123 313 Q HA -0.095 4.246 4.340 0.003 0.000 0.199 313 Q C 1.584 177.707 176.000 0.205 0.000 0.966 313 Q CA 1.536 57.449 55.803 0.183 0.000 0.845 313 Q CB -0.010 28.810 28.738 0.136 0.000 0.907 313 Q HN 0.331 nan 8.270 nan 0.000 0.439 314 D N -0.921 119.631 120.400 0.254 0.000 2.224 314 D HA -0.124 4.518 4.640 0.003 0.000 0.205 314 D C 1.107 177.588 176.300 0.301 0.000 0.965 314 D CA 0.479 54.665 54.000 0.310 0.000 0.852 314 D CB -0.190 40.858 40.800 0.413 0.000 0.947 314 D HN 0.369 nan 8.370 nan 0.000 0.494 315 W N 1.664 122.991 121.300 0.045 0.000 2.409 315 W HA -0.119 4.543 4.660 0.003 0.000 0.299 315 W C 1.476 177.918 176.519 -0.129 0.000 1.203 315 W CA 0.887 58.109 57.345 -0.205 0.000 1.298 315 W CB 0.204 29.616 29.460 -0.080 0.000 1.127 315 W HN -0.006 nan 8.180 nan 0.000 0.528 316 E N 0.577 120.860 120.200 0.138 0.000 2.072 316 E HA -0.176 4.175 4.350 0.003 0.000 0.191 316 E C 2.385 178.987 176.600 0.003 0.000 0.985 316 E CA 1.207 57.652 56.400 0.075 0.000 0.801 316 E CB -0.530 29.325 29.700 0.258 0.000 0.750 316 E HN 0.226 nan 8.360 nan 0.000 0.452 317 A N 1.676 124.521 122.820 0.041 0.000 1.948 317 A HA -0.254 4.068 4.320 0.003 0.000 0.220 317 A C 2.152 179.705 177.584 -0.051 0.000 1.177 317 A CA 1.342 53.398 52.037 0.032 0.000 0.636 317 A CB -0.356 18.690 19.000 0.075 0.000 0.815 317 A HN 0.144 nan 8.150 nan 0.000 0.449 318 Q N -0.406 119.291 119.800 -0.171 0.000 2.050 318 Q HA -0.112 4.229 4.340 0.003 0.000 0.202 318 Q C 2.209 178.028 176.000 -0.303 0.000 0.980 318 Q CA 1.564 57.205 55.803 -0.270 0.000 0.840 318 Q CB -0.353 28.072 28.738 -0.523 0.000 0.898 318 Q HN 0.803 nan 8.270 nan 0.000 0.424 319 I N 1.035 121.357 120.570 -0.413 0.000 2.286 319 I HA -0.233 3.939 4.170 0.003 0.000 0.245 319 I C 1.698 177.709 176.117 -0.176 0.000 1.104 319 I CA 0.924 61.987 61.300 -0.395 0.000 1.397 319 I CB -0.401 37.208 38.000 -0.651 0.000 1.072 319 I HN 0.066 nan 8.210 nan 0.000 0.417 320 D N 1.300 121.672 120.400 -0.048 0.000 2.123 320 D HA -0.229 4.412 4.640 0.003 0.000 0.196 320 D C 2.065 178.375 176.300 0.017 0.000 0.992 320 D CA 1.281 55.324 54.000 0.071 0.000 0.833 320 D CB -0.263 40.604 40.800 0.111 0.000 0.954 320 D HN 0.314 nan 8.370 nan 0.000 0.455 321 K N 0.750 121.138 120.400 -0.020 0.000 2.057 321 K HA -0.161 4.160 4.320 0.003 0.000 0.207 321 K C 1.809 178.395 176.600 -0.023 0.000 1.049 321 K CA 1.005 57.285 56.287 -0.013 0.000 0.931 321 K CB 0.224 32.715 32.500 -0.015 0.000 0.714 321 K HN -0.063 nan 8.250 nan 0.000 0.440 322 E N 1.056 121.219 120.200 -0.062 0.000 2.031 322 E HA -0.178 4.174 4.350 0.003 0.000 0.193 322 E C 2.170 178.746 176.600 -0.040 0.000 0.994 322 E CA 1.121 57.481 56.400 -0.065 0.000 0.800 322 E CB -0.285 29.340 29.700 -0.124 0.000 0.752 322 E HN 0.369 nan 8.360 nan 0.000 0.447 323 L N 1.411 122.610 121.223 -0.039 0.000 2.131 323 L HA -0.176 4.166 4.340 0.003 0.000 0.210 323 L C 2.663 179.538 176.870 0.009 0.000 1.092 323 L CA 1.370 56.200 54.840 -0.017 0.000 0.759 323 L CB -0.694 41.378 42.059 0.021 0.000 0.903 323 L HN 0.131 nan 8.230 nan 0.000 0.435 324 S N -0.247 115.464 115.700 0.019 0.000 2.419 324 S HA -0.247 4.225 4.470 0.003 0.000 0.235 324 S C 1.635 176.251 174.600 0.026 0.000 1.019 324 S CA 1.123 59.339 58.200 0.027 0.000 0.982 324 S CB -0.282 62.934 63.200 0.026 0.000 0.789 324 S HN 0.583 nan 8.310 nan 0.000 0.490 325 Q N 0.727 120.540 119.800 0.023 0.000 2.204 325 Q HA 0.258 4.600 4.340 0.003 0.000 0.209 325 Q C -0.595 175.443 176.000 0.062 0.000 0.861 325 Q CA -0.337 55.487 55.803 0.035 0.000 0.971 325 Q CB 0.039 28.793 28.738 0.027 0.000 1.095 325 Q HN 0.502 nan 8.270 nan 0.000 0.486 326 N N 2.137 120.869 118.700 0.054 0.000 2.714 326 N HA -0.177 4.565 4.740 0.003 0.000 0.253 326 N C -1.114 174.475 175.510 0.131 0.000 1.024 326 N CA 1.010 54.113 53.050 0.089 0.000 0.726 326 N CB -1.115 37.475 38.487 0.172 0.000 0.908 326 N HN 0.501 nan 8.380 nan 0.000 0.542 327 Q N -0.570 119.247 119.800 0.028 0.000 2.490 327 Q HA 0.355 4.697 4.340 0.003 0.000 0.255 327 Q C -2.529 173.417 176.000 -0.090 0.000 0.997 327 Q CA -1.450 54.395 55.803 0.071 0.000 0.709 327 Q CB 2.021 30.809 28.738 0.084 0.000 1.255 327 Q HN 0.065 nan 8.270 nan 0.000 0.486 328 P HA -0.042 nan 4.420 nan 0.000 0.270 328 P C -0.807 176.400 177.300 -0.154 0.000 1.227 328 P CA -0.112 62.824 63.100 -0.274 0.000 0.788 328 P CB 0.680 32.134 31.700 -0.411 0.000 0.926 329 V N 2.002 121.811 119.914 -0.175 0.000 2.444 329 V HA 0.203 4.325 4.120 0.003 0.000 0.294 329 V C -0.531 175.474 176.094 -0.149 0.000 1.022 329 V CA -0.668 61.541 62.300 -0.152 0.000 0.850 329 V CB 0.972 32.678 31.823 -0.194 0.000 0.992 329 V HN 0.396 nan 8.190 nan 0.000 0.426 330 Y N 5.813 125.990 120.300 -0.205 0.000 2.442 330 Y HA 0.437 4.989 4.550 0.003 0.000 0.330 330 Y C -0.904 174.857 175.900 -0.232 0.000 1.129 330 Y CA 0.137 58.102 58.100 -0.226 0.000 1.365 330 Y CB 0.389 38.715 38.460 -0.223 0.000 1.233 330 Y HN 0.638 nan 8.280 nan 0.000 0.529 331 Y N 5.600 125.207 120.300 -1.156 0.000 2.534 331 Y HA 0.401 4.952 4.550 0.003 0.000 0.345 331 Y C -1.088 173.999 175.900 -1.355 0.000 1.031 331 Y CA -0.708 56.780 58.100 -1.019 0.000 1.022 331 Y CB 1.572 39.455 38.460 -0.961 0.000 1.292 331 Y HN 0.731 nan 8.280 nan 0.000 0.459 332 Q N 2.537 121.873 119.800 -0.773 0.000 2.630 332 Q HA 0.742 5.084 4.340 0.003 0.000 0.295 332 Q C -1.903 174.023 176.000 -0.123 0.000 0.944 332 Q CA -1.259 54.259 55.803 -0.476 0.000 0.766 332 Q CB 2.128 30.689 28.738 -0.294 0.000 1.471 332 Q HN 0.911 nan 8.270 nan 0.000 0.416 333 G N 0.584 109.459 108.800 0.124 0.000 2.530 333 G HA2 0.540 4.502 3.960 0.003 0.000 0.316 333 G HA3 0.540 4.502 3.960 0.003 0.000 0.316 333 G C -0.895 174.160 174.900 0.258 0.000 1.298 333 G CA -0.603 44.651 45.100 0.256 0.000 0.948 333 G HN 0.398 nan 8.290 nan 0.000 0.486 334 V N 1.393 121.415 119.914 0.180 0.000 2.546 334 V HA 0.817 4.939 4.120 0.003 0.000 0.284 334 V C 0.960 177.090 176.094 0.060 0.000 1.050 334 V CA 0.296 62.635 62.300 0.066 0.000 0.981 334 V CB 0.925 32.724 31.823 -0.040 0.000 0.990 334 V HN 1.012 nan 8.190 nan 0.000 0.474 335 G N 2.612 111.422 108.800 0.017 0.000 2.766 335 G HA2 0.518 4.480 3.960 0.003 0.000 0.288 335 G HA3 0.518 4.480 3.960 0.003 0.000 0.288 335 G C -0.055 174.817 174.900 -0.046 0.000 1.408 335 G CA -0.590 44.562 45.100 0.086 0.000 0.852 335 G HN 0.500 nan 8.290 nan 0.000 0.487 336 K N -0.378 120.021 120.400 -0.001 0.000 1.971 336 K HA -0.137 4.185 4.320 0.003 0.000 0.221 336 K C 2.575 179.150 176.600 -0.041 0.000 1.050 336 K CA 2.205 58.476 56.287 -0.027 0.000 0.967 336 K CB -0.887 31.619 32.500 0.010 0.000 0.733 336 K HN 0.638 nan 8.250 nan 0.000 0.445 337 V N -1.964 117.942 119.914 -0.014 0.000 3.362 337 V HA 0.076 4.198 4.120 0.003 0.000 0.275 337 V C 0.888 176.907 176.094 -0.125 0.000 1.208 337 V CA 0.907 63.185 62.300 -0.036 0.000 1.195 337 V CB -1.809 30.025 31.823 0.019 0.000 0.843 337 V HN 0.475 nan 8.190 nan 0.000 0.556 338 G N -1.317 107.371 108.800 -0.186 0.000 2.362 338 G HA2 0.311 4.273 3.960 0.003 0.000 0.517 338 G HA3 0.311 4.273 3.960 0.003 0.000 0.517 338 G C -0.087 174.605 174.900 -0.346 0.000 1.256 338 G CA -0.391 44.577 45.100 -0.220 0.000 1.027 338 G HN 1.373 nan 8.290 nan 0.000 0.491 339 G N -0.505 108.154 108.800 -0.236 0.000 2.351 339 G HA2 0.515 4.477 3.960 0.003 0.000 0.287 339 G HA3 0.515 4.477 3.960 0.003 0.000 0.287 339 G C -0.020 174.765 174.900 -0.191 0.000 1.159 339 G CA -0.297 44.696 45.100 -0.178 0.000 0.929 339 G HN 0.706 nan 8.290 nan 0.000 0.435 340 H N 2.315 121.411 119.070 0.043 0.000 2.855 340 H HA 0.336 4.893 4.556 0.003 0.000 0.238 340 H C 0.903 176.273 175.328 0.070 0.000 1.847 340 H CA 0.018 56.129 56.048 0.105 0.000 1.368 340 H CB 0.118 29.991 29.762 0.186 0.000 1.758 340 H HN 0.584 nan 8.280 nan 0.000 0.546 341 A N 2.508 125.332 122.820 0.007 0.000 2.304 341 A HA 0.623 4.944 4.320 0.003 0.000 0.271 341 A C -0.206 177.267 177.584 -0.184 0.000 1.091 341 A CA -0.222 51.636 52.037 -0.298 0.000 0.812 341 A CB 0.386 19.165 19.000 -0.368 0.000 1.056 341 A HN 0.541 nan 8.150 nan 0.000 0.489 342 F N -1.942 117.751 119.950 -0.429 0.000 3.169 342 F HA 0.669 5.197 4.527 0.003 0.000 0.325 342 F C -1.238 174.234 175.800 -0.547 0.000 1.175 342 F CA -1.315 56.388 58.000 -0.494 0.000 0.887 342 F CB 0.755 39.360 39.000 -0.659 0.000 1.457 342 F HN 0.369 nan 8.300 nan 0.000 0.496 343 V N 2.015 121.796 119.914 -0.220 0.000 2.604 343 V HA 0.501 4.623 4.120 0.003 0.000 0.305 343 V C -0.497 175.423 176.094 -0.291 0.000 1.043 343 V CA -0.672 61.457 62.300 -0.285 0.000 0.888 343 V CB 1.779 33.433 31.823 -0.282 0.000 0.995 343 V HN 0.659 nan 8.190 nan 0.000 0.429 344 I N 4.691 125.099 120.570 -0.271 0.000 2.330 344 I HA 0.368 4.539 4.170 0.003 0.000 0.286 344 I C -0.163 175.824 176.117 -0.215 0.000 1.025 344 I CA -0.117 61.024 61.300 -0.264 0.000 1.197 344 I CB 1.480 39.299 38.000 -0.302 0.000 1.358 344 I HN 0.844 nan 8.210 nan 0.000 0.467 345 D N 4.297 124.591 120.400 -0.177 0.000 2.535 345 D HA 0.304 4.946 4.640 0.003 0.000 0.229 345 D C 0.140 176.421 176.300 -0.032 0.000 1.238 345 D CA -0.210 53.700 54.000 -0.150 0.000 0.824 345 D CB 1.045 41.709 40.800 -0.228 0.000 1.045 345 D HN 0.535 nan 8.370 nan 0.000 0.500 346 G N -0.876 107.971 108.800 0.079 0.000 2.495 346 G HA2 0.653 4.614 3.960 0.003 0.000 0.294 346 G HA3 0.653 4.614 3.960 0.003 0.000 0.294 346 G C -1.974 173.124 174.900 0.330 0.000 1.397 346 G CA -0.306 44.894 45.100 0.167 0.000 0.790 346 G HN 0.535 nan 8.290 nan 0.000 0.486 347 A N -0.397 122.648 122.820 0.375 0.000 2.566 347 A HA 0.634 4.956 4.320 0.003 0.000 0.297 347 A C -0.103 177.637 177.584 0.259 0.000 1.059 347 A CA 0.345 52.599 52.037 0.362 0.000 0.691 347 A CB 1.601 20.700 19.000 0.165 0.000 1.282 347 A HN 1.022 nan 8.150 nan 0.000 0.401 348 D N 0.742 121.199 120.400 0.095 0.000 2.349 348 D HA 0.262 4.903 4.640 0.003 0.000 0.224 348 D C 1.285 177.547 176.300 -0.064 0.000 1.029 348 D CA 1.196 55.086 54.000 -0.184 0.000 0.879 348 D CB 0.060 40.586 40.800 -0.456 0.000 0.906 348 D HN 1.828 nan 8.370 nan 0.000 0.528 349 G N 1.286 110.083 108.800 -0.005 0.000 2.328 349 G HA2 -0.397 3.564 3.960 0.003 0.000 0.256 349 G HA3 -0.397 3.564 3.960 0.003 0.000 0.256 349 G C 1.039 175.953 174.900 0.023 0.000 1.014 349 G CA 0.195 45.298 45.100 0.004 0.000 0.620 349 G HN 0.467 nan 8.290 nan 0.000 0.530 350 R N 0.462 120.995 120.500 0.055 0.000 3.081 350 R HA 0.396 4.737 4.340 0.003 0.000 0.280 350 R C 0.847 177.307 176.300 0.267 0.000 1.372 350 R CA 0.333 56.511 56.100 0.129 0.000 1.242 350 R CB -0.555 29.802 30.300 0.094 0.000 1.316 350 R HN 0.538 nan 8.270 nan 0.000 0.585 351 N N -0.564 118.198 118.700 0.104 0.000 2.818 351 N HA -0.186 4.556 4.740 0.003 0.000 0.250 351 N C -1.353 174.056 175.510 -0.168 0.000 1.108 351 N CA 0.489 53.517 53.050 -0.037 0.000 0.745 351 N CB -0.684 37.808 38.487 0.009 0.000 1.104 351 N HN 0.127 nan 8.380 nan 0.000 0.557 352 F N 0.155 120.001 119.950 -0.174 0.000 2.508 352 F HA 0.534 5.062 4.527 0.002 0.000 0.325 352 F C 0.123 175.869 175.800 -0.089 0.000 1.090 352 F CA -0.540 57.452 58.000 -0.013 0.000 0.945 352 F CB 0.937 40.040 39.000 0.171 0.000 1.156 352 F HN -0.137 nan 8.300 nan 0.000 0.463 353 Y N 1.200 121.747 120.300 0.412 0.000 2.446 353 Y HA 0.290 4.841 4.550 0.003 0.000 0.338 353 Y C 0.079 176.095 175.900 0.193 0.000 1.055 353 Y CA -0.793 57.471 58.100 0.274 0.000 1.101 353 Y CB 1.347 39.852 38.460 0.076 0.000 1.221 353 Y HN 0.481 nan 8.280 nan 0.000 0.460 354 H N 2.983 122.086 119.070 0.055 0.000 2.604 354 H HA 0.473 5.031 4.556 0.003 0.000 0.306 354 H C -1.289 173.858 175.328 -0.302 0.000 1.075 354 H CA -0.294 55.512 56.048 -0.403 0.000 1.357 354 H CB 0.846 30.179 29.762 -0.715 0.000 1.426 354 H HN 0.435 nan 8.280 nan 0.000 0.470 355 V N 5.560 124.916 119.914 -0.930 0.000 2.667 355 V HA 0.140 4.261 4.120 0.003 0.000 0.308 355 V C 0.225 175.621 176.094 -1.164 0.000 1.048 355 V CA -0.937 60.717 62.300 -1.077 0.000 0.928 355 V CB 1.811 32.686 31.823 -1.581 0.000 1.004 355 V HN 0.756 nan 8.190 nan 0.000 0.444 356 N N 2.349 120.480 118.700 -0.947 0.000 2.531 356 N HA 0.226 4.968 4.740 0.003 0.000 0.268 356 N C -0.283 174.876 175.510 -0.585 0.000 1.023 356 N CA -0.499 52.201 53.050 -0.584 0.000 0.896 356 N CB 1.271 39.540 38.487 -0.363 0.000 1.233 356 N HN 0.691 nan 8.380 nan 0.000 0.512 357 W N 2.434 123.636 121.300 -0.164 0.000 3.077 357 W HA 0.274 4.937 4.660 0.004 0.000 0.245 357 W C 1.563 177.912 176.519 -0.283 0.000 1.316 357 W CA -0.021 57.251 57.345 -0.122 0.000 1.537 357 W CB -0.051 29.458 29.460 0.081 0.000 1.131 357 W HN 0.751 nan 8.180 nan 0.000 0.695 358 G N 0.164 108.878 108.800 -0.142 0.000 2.359 358 G HA2 -0.314 3.648 3.960 0.003 0.000 0.298 358 G HA3 -0.314 3.648 3.960 0.003 0.000 0.298 358 G C -0.178 174.391 174.900 -0.552 0.000 1.030 358 G CA 0.186 45.097 45.100 -0.316 0.000 1.149 358 G HN 0.608 nan 8.290 nan 0.000 0.512 359 W N -1.305 120.018 121.300 0.039 0.000 1.737 359 W HA 0.427 5.089 4.660 0.004 0.000 0.262 359 W C 1.461 178.008 176.519 0.046 0.000 0.852 359 W CA -0.385 56.975 57.345 0.024 0.000 1.462 359 W CB 0.677 30.147 29.460 0.017 0.000 1.005 359 W HN 1.238 nan 8.180 nan 0.000 0.472 360 G N 0.255 109.200 108.800 0.242 0.000 2.217 360 G HA2 -0.101 3.860 3.960 0.003 0.000 0.246 360 G HA3 -0.101 3.860 3.960 0.003 0.000 0.246 360 G C 0.990 176.013 174.900 0.205 0.000 0.990 360 G CA 0.596 45.836 45.100 0.233 0.000 0.627 360 G HN 1.062 nan 8.290 nan 0.000 0.522 361 G N -1.975 106.967 108.800 0.237 0.000 2.705 361 G HA2 0.194 4.155 3.960 0.003 0.000 0.193 361 G HA3 0.194 4.155 3.960 0.003 0.000 0.193 361 G C 0.829 175.850 174.900 0.202 0.000 1.015 361 G CA 0.986 46.208 45.100 0.202 0.000 0.743 361 G HN 1.922 nan 8.290 nan 0.000 0.476 362 V N 1.630 121.632 119.914 0.147 0.000 2.673 362 V HA 0.417 4.538 4.120 0.003 0.000 0.303 362 V C 1.477 177.579 176.094 0.014 0.000 1.046 362 V CA 2.310 64.635 62.300 0.041 0.000 1.126 362 V CB 1.000 32.783 31.823 -0.066 0.000 0.934 362 V HN 1.516 nan 8.190 nan 0.000 0.487 363 S N 2.244 117.881 115.700 -0.104 0.000 2.769 363 S HA -0.182 4.290 4.470 0.003 0.000 0.264 363 S C 0.242 175.201 174.600 0.598 0.000 1.288 363 S CA 1.271 59.342 58.200 -0.214 0.000 1.378 363 S CB -1.483 61.147 63.200 -0.950 0.000 1.702 363 S HN 1.040 nan 8.310 nan 0.000 0.656 364 D N 0.990 121.763 120.400 0.622 0.000 2.400 364 D HA 0.543 5.185 4.640 0.003 0.000 0.238 364 D C 0.914 177.649 176.300 0.725 0.000 1.157 364 D CA 1.821 56.177 54.000 0.592 0.000 0.889 364 D CB 0.562 41.573 40.800 0.352 0.000 1.199 364 D HN 0.661 nan 8.370 nan 0.000 0.436 365 G N -0.382 108.724 108.800 0.509 0.000 2.356 365 G HA2 0.156 4.118 3.960 0.003 0.000 0.266 365 G HA3 0.156 4.118 3.960 0.003 0.000 0.266 365 G C -1.567 173.358 174.900 0.042 0.000 1.312 365 G CA -1.021 44.273 45.100 0.324 0.000 0.922 365 G HN 0.252 nan 8.290 nan 0.000 0.480 366 F N 0.440 120.262 119.950 -0.214 0.000 2.408 366 F HA 0.817 5.346 4.527 0.003 0.000 0.344 366 F C -0.015 175.607 175.800 -0.296 0.000 1.112 366 F CA -0.235 57.662 58.000 -0.171 0.000 1.096 366 F CB 1.468 40.155 39.000 -0.522 0.000 1.129 366 F HN 0.289 nan 8.300 nan 0.000 0.486 367 F N 0.907 121.104 119.950 0.411 0.000 2.620 367 F HA 0.622 5.150 4.527 0.002 0.000 0.320 367 F C -0.051 175.937 175.800 0.314 0.000 1.069 367 F CA -1.305 56.972 58.000 0.463 0.000 0.953 367 F CB 1.607 40.884 39.000 0.461 0.000 1.322 367 F HN 0.188 nan 8.300 nan 0.000 0.479 368 R N 1.093 121.873 120.500 0.467 0.000 2.428 368 R HA 0.444 4.786 4.340 0.003 0.000 0.294 368 R C 0.763 177.377 176.300 0.523 0.000 1.000 368 R CA -0.642 55.552 56.100 0.157 0.000 0.960 368 R CB 1.124 31.316 30.300 -0.181 0.000 1.076 368 R HN 0.692 nan 8.270 nan 0.000 0.475 369 L N 1.261 122.739 121.223 0.427 0.000 2.353 369 L HA -0.140 4.201 4.340 0.003 0.000 0.220 369 L C 0.071 177.154 176.870 0.355 0.000 1.133 369 L CA 1.084 56.210 54.840 0.477 0.000 0.798 369 L CB -0.712 41.620 42.059 0.455 0.000 0.922 369 L HN 0.743 nan 8.230 nan 0.000 0.445 370 D N -3.870 116.713 120.400 0.306 0.000 2.742 370 D HA 0.231 4.872 4.640 0.003 0.000 0.262 370 D C -0.337 176.018 176.300 0.092 0.000 1.240 370 D CA -0.090 54.038 54.000 0.213 0.000 0.752 370 D CB 1.065 41.924 40.800 0.099 0.000 1.290 370 D HN -0.182 nan 8.370 nan 0.000 0.420 371 A N -0.094 122.737 122.820 0.019 0.000 2.348 371 A HA 0.307 4.629 4.320 0.003 0.000 0.224 371 A C 0.370 177.893 177.584 -0.101 0.000 1.227 371 A CA -0.159 51.771 52.037 -0.178 0.000 0.885 371 A CB -0.237 18.612 19.000 -0.251 0.000 0.933 371 A HN 0.385 nan 8.150 nan 0.000 0.506 372 L N 1.266 122.481 121.223 -0.012 0.000 2.573 372 L HA 0.003 4.344 4.340 0.003 0.000 0.290 372 L C 0.463 177.370 176.870 0.062 0.000 1.247 372 L CA 0.408 55.261 54.840 0.021 0.000 0.876 372 L CB -0.408 41.673 42.059 0.037 0.000 1.123 372 L HN 0.421 nan 8.230 nan 0.000 0.505 373 N N 3.442 122.191 118.700 0.082 0.000 2.430 373 N HA 0.413 5.155 4.740 0.003 0.000 0.292 373 N C -2.313 173.253 175.510 0.093 0.000 1.051 373 N CA -1.299 51.849 53.050 0.162 0.000 0.917 373 N CB 1.028 39.584 38.487 0.116 0.000 1.164 373 N HN 0.356 nan 8.380 nan 0.000 0.484 386 F N 3.675 123.574 119.950 -0.084 0.000 2.571 386 F HA 0.208 4.737 4.527 0.003 0.000 0.384 386 F C 1.311 177.045 175.800 -0.110 0.000 1.058 386 F CA -0.213 57.715 58.000 -0.120 0.000 1.200 386 F CB 0.887 39.832 39.000 -0.091 0.000 1.077 386 F HN 0.466 nan 8.300 nan 0.000 0.558 387 N N 4.138 122.385 118.700 -0.754 0.000 2.236 387 N HA 0.099 4.841 4.740 0.003 0.000 0.196 387 N C 1.184 176.236 175.510 -0.764 0.000 1.114 387 N CA 0.607 53.298 53.050 -0.597 0.000 0.859 387 N CB 0.192 38.416 38.487 -0.437 0.000 0.982 387 N HN 0.898 nan 8.380 nan 0.000 0.493 388 G N 1.072 108.894 108.800 -1.631 0.000 2.179 388 G HA2 -0.358 3.604 3.960 0.003 0.000 0.257 388 G HA3 -0.358 3.604 3.960 0.003 0.000 0.257 388 G C -0.249 174.648 174.900 -0.004 0.000 1.010 388 G CA 0.298 44.906 45.100 -0.820 0.000 0.736 388 G HN 0.412 nan 8.290 nan 0.000 0.513 389 Y N -2.314 117.760 120.300 -0.377 0.000 3.491 389 Y HA -0.256 4.296 4.550 0.003 0.000 0.215 389 Y C 1.248 177.048 175.900 -0.166 0.000 1.219 389 Y CA 0.983 58.972 58.100 -0.184 0.000 1.485 389 Y CB -2.409 36.013 38.460 -0.063 0.000 1.450 389 Y HN 0.732 nan 8.280 nan 0.000 0.603 390 Q N 0.639 120.378 119.800 -0.102 0.000 2.479 390 Q HA 0.443 4.785 4.340 0.003 0.000 0.267 390 Q C 0.605 176.487 176.000 -0.197 0.000 1.071 390 Q CA 0.770 56.502 55.803 -0.118 0.000 0.935 390 Q CB 0.899 29.580 28.738 -0.094 0.000 1.295 390 Q HN 0.573 nan 8.270 nan 0.000 0.476 391 S N -1.073 114.474 115.700 -0.255 0.000 2.655 391 S HA 0.878 5.350 4.470 0.003 0.000 0.266 391 S C -1.661 172.755 174.600 -0.306 0.000 1.149 391 S CA -0.576 57.547 58.200 -0.128 0.000 0.818 391 S CB 1.404 64.577 63.200 -0.045 0.000 1.130 391 S HN 0.860 nan 8.310 nan 0.000 0.476 392 A N -0.155 122.595 122.820 -0.118 0.000 2.601 392 A HA 0.749 5.071 4.320 0.003 0.000 0.291 392 A C -1.772 175.764 177.584 -0.080 0.000 1.075 392 A CA -0.675 51.247 52.037 -0.191 0.000 0.671 392 A CB 1.210 19.971 19.000 -0.399 0.000 1.277 392 A HN 1.421 nan 8.150 nan 0.000 0.417 393 V N 1.497 121.407 119.914 -0.006 0.000 2.409 393 V HA 0.643 4.764 4.120 0.003 0.000 0.291 393 V C 0.067 176.052 176.094 -0.182 0.000 1.020 393 V CA -0.176 62.045 62.300 -0.131 0.000 0.848 393 V CB 1.105 32.811 31.823 -0.195 0.000 0.990 393 V HN 1.404 nan 8.190 nan 0.000 0.430 394 V N 1.522 121.239 119.914 -0.329 0.000 3.155 394 V HA 1.038 5.160 4.120 0.003 0.000 0.313 394 V C 0.790 176.719 176.094 -0.276 0.000 1.162 394 V CA -0.182 61.936 62.300 -0.303 0.000 1.048 394 V CB 1.382 32.995 31.823 -0.349 0.000 1.092 394 V HN 1.484 nan 8.190 nan 0.000 0.447 395 G N 0.831 109.548 108.800 -0.138 0.000 2.147 395 G HA2 -0.197 3.765 3.960 0.003 0.000 0.244 395 G HA3 -0.197 3.765 3.960 0.003 0.000 0.244 395 G C -0.117 174.772 174.900 -0.019 0.000 1.005 395 G CA 0.275 45.351 45.100 -0.040 0.000 0.713 395 G HN 1.121 nan 8.290 nan 0.000 0.515 396 I N 1.204 121.758 120.570 -0.027 0.000 2.389 396 I HA 0.347 4.519 4.170 0.003 0.000 0.295 396 I C 0.730 176.839 176.117 -0.014 0.000 1.117 396 I CA 0.405 61.716 61.300 0.018 0.000 1.317 396 I CB 0.081 38.085 38.000 0.006 0.000 1.431 396 I HN 0.420 nan 8.210 nan 0.000 0.521 397 K N 5.762 126.156 120.400 -0.011 0.000 2.575 397 K HA 0.637 4.959 4.320 0.003 0.000 0.279 397 K C -3.212 173.167 176.600 -0.369 0.000 0.969 397 K CA -1.839 54.258 56.287 -0.317 0.000 0.868 397 K CB 1.406 33.772 32.500 -0.223 0.000 1.457 397 K HN -0.082 nan 8.250 nan 0.000 0.426 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 62.490 63.100 -1.016 0.000 0.800 398 P CB 0.000 30.982 31.700 -1.196 0.000 0.726