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_B 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 0.000 175.824 175.800 0.039 0.000 0.967 31 F CA 0.000 58.020 58.000 0.033 0.000 1.383 31 F CB 0.000 39.017 39.000 0.029 0.000 1.145 32 A N 1.932 124.889 122.820 0.229 0.000 2.386 32 A HA 0.602 4.924 4.320 0.004 0.000 0.248 32 A C -0.059 177.618 177.584 0.156 0.000 1.082 32 A CA 0.069 52.201 52.037 0.159 0.000 0.789 32 A CB 0.542 19.617 19.000 0.125 0.000 1.025 32 A HN 0.333 nan 8.150 nan 0.000 0.490 33 R N 0.516 121.119 120.500 0.171 0.000 2.439 33 R HA 0.523 4.865 4.340 0.004 0.000 0.310 33 R C -0.282 176.178 176.300 0.267 0.000 0.955 33 R CA 0.306 56.518 56.100 0.187 0.000 0.853 33 R CB 0.930 31.346 30.300 0.193 0.000 1.171 33 R HN 0.982 nan 8.270 nan 0.000 0.449 34 N N 1.575 120.361 118.700 0.144 0.000 2.384 34 N HA 0.371 5.113 4.740 0.004 0.000 0.301 34 N C 0.959 176.370 175.510 -0.165 0.000 1.133 34 N CA 0.067 53.171 53.050 0.089 0.000 0.853 34 N CB 1.147 nan 38.487 nan 0.000 1.241 34 N HN 0.729 nan 8.380 nan 0.000 0.502 35 E N -0.332 119.621 120.200 -0.412 0.000 2.813 35 E HA -0.437 3.915 4.350 0.004 0.000 0.233 35 E C 2.342 178.776 176.600 -0.276 0.000 0.922 35 E CA 4.880 61.003 56.400 -0.463 0.000 1.351 35 E CB -2.058 nan 29.700 nan 0.000 1.349 35 E HN 1.702 nan 8.360 nan 0.000 0.485 36 K N -0.151 120.155 120.400 -0.157 0.000 2.077 36 K HA -0.121 4.202 4.320 0.004 0.000 0.213 36 K C 2.677 179.208 176.600 -0.115 0.000 1.051 36 K CA 4.070 60.282 56.287 -0.123 0.000 0.929 36 K CB -1.801 30.655 32.500 -0.074 0.000 0.715 36 K HN 1.375 nan 8.250 nan 0.000 0.451 37 E N 0.291 120.442 120.200 -0.081 0.000 2.038 37 E HA 0.099 4.451 4.350 0.004 0.000 0.195 37 E C 2.601 179.183 176.600 -0.030 0.000 1.000 37 E CA 2.189 58.568 56.400 -0.036 0.000 0.803 37 E CB -1.194 28.510 29.700 0.008 0.000 0.750 37 E HN 0.990 nan 8.360 nan 0.000 0.448 38 A N 0.801 123.594 122.820 -0.046 0.000 1.873 38 A HA -0.235 4.087 4.320 0.004 0.000 0.218 38 A C 2.342 179.947 177.584 0.035 0.000 1.193 38 A CA 2.555 54.629 52.037 0.062 0.000 0.629 38 A CB -0.554 18.461 19.000 0.024 0.000 0.826 38 A HN 0.462 nan 8.150 nan 0.000 0.447 39 K N -0.612 119.674 120.400 -0.189 0.000 2.089 39 K HA -0.245 4.077 4.320 0.004 0.000 0.210 39 K C 1.926 178.382 176.600 -0.240 0.000 1.048 39 K CA 1.956 57.937 56.287 -0.510 0.000 0.926 39 K CB -0.215 31.980 32.500 -0.509 0.000 0.714 39 K HN 0.616 nan 8.250 nan 0.000 0.448 40 D N -0.692 119.630 120.400 -0.131 0.000 2.097 40 D HA -0.100 4.542 4.640 0.004 0.000 0.197 40 D C 1.687 177.975 176.300 -0.019 0.000 0.984 40 D CA 1.193 55.151 54.000 -0.071 0.000 0.826 40 D CB 0.121 40.892 40.800 -0.048 0.000 0.973 40 D HN 0.147 nan 8.370 nan 0.000 0.460 41 S N 0.629 116.337 115.700 0.014 0.000 2.387 41 S HA -0.207 4.265 4.470 0.004 0.000 0.230 41 S C 2.045 176.700 174.600 0.091 0.000 1.035 41 S CA 1.216 59.450 58.200 0.057 0.000 1.014 41 S CB -0.245 62.999 63.200 0.075 0.000 0.836 41 S HN 0.425 nan 8.310 nan 0.000 0.466 42 A N 1.989 124.861 122.820 0.087 0.000 1.828 42 A HA -0.067 4.255 4.320 0.004 0.000 0.215 42 A C 2.062 179.717 177.584 0.118 0.000 1.203 42 A CA 1.470 53.589 52.037 0.136 0.000 0.614 42 A CB -0.954 18.121 19.000 0.126 0.000 0.844 42 A HN 0.453 nan 8.150 nan 0.000 0.445 43 I N -0.063 120.521 120.570 0.023 0.000 2.185 43 I HA -0.308 3.864 4.170 0.004 0.000 0.246 43 I C 2.610 178.722 176.117 -0.007 0.000 1.088 43 I CA 1.962 63.259 61.300 -0.004 0.000 1.347 43 I CB -1.136 36.839 38.000 -0.042 0.000 1.041 43 I HN 0.330 nan 8.210 nan 0.000 0.415 44 T N 1.224 115.783 114.554 0.007 0.000 2.652 44 T HA -0.256 4.096 4.350 0.004 0.000 0.267 44 T C 1.688 176.376 174.700 -0.020 0.000 1.039 44 T CA 1.867 63.964 62.100 -0.005 0.000 1.153 44 T CB -0.633 68.246 68.868 0.019 0.000 0.863 44 T HN 0.334 nan 8.240 nan 0.000 0.428 45 F N 1.893 121.789 119.950 -0.091 0.000 2.095 45 F HA -0.106 4.423 4.527 0.004 0.000 0.298 45 F C 1.936 177.633 175.800 -0.172 0.000 1.104 45 F CA 0.973 58.884 58.000 -0.147 0.000 1.232 45 F CB -0.581 38.325 39.000 -0.158 0.000 0.987 45 F HN 0.118 nan 8.300 nan 0.000 0.475 46 I N 0.274 120.728 120.570 -0.194 0.000 2.113 46 I HA -0.345 3.827 4.170 0.004 0.000 0.238 46 I C 2.499 178.446 176.117 -0.284 0.000 1.070 46 I CA 1.753 62.894 61.300 -0.264 0.000 1.332 46 I CB -1.003 36.961 38.000 -0.060 0.000 1.044 46 I HN 0.195 nan 8.210 nan 0.000 0.402 47 Q N 1.439 121.136 119.800 -0.173 0.000 2.096 47 Q HA -0.177 4.165 4.340 0.004 0.000 0.204 47 Q C 1.599 177.488 176.000 -0.185 0.000 0.982 47 Q CA 1.714 57.429 55.803 -0.147 0.000 0.850 47 Q CB -0.587 28.093 28.738 -0.096 0.000 0.901 47 Q HN 0.590 nan 8.270 nan 0.000 0.422 63 K N 4.763 125.167 120.400 0.006 0.000 2.324 63 K HA 0.920 5.243 4.320 0.004 0.000 0.253 63 K C -1.810 174.803 176.600 0.021 0.000 0.932 63 K CA -0.563 55.726 56.287 0.004 0.000 0.799 63 K CB 1.723 34.230 32.500 0.012 0.000 1.154 63 K HN 0.803 nan 8.250 nan 0.000 0.425 64 L N 3.935 125.157 121.223 -0.002 0.000 2.343 64 L HA 0.363 4.706 4.340 0.004 0.000 0.278 64 L C -1.114 175.797 176.870 0.070 0.000 0.996 64 L CA -1.104 53.754 54.840 0.031 0.000 0.831 64 L CB 1.786 43.792 42.059 -0.088 0.000 1.232 64 L HN 0.600 nan 8.230 nan 0.000 0.413 65 D N 3.079 123.567 120.400 0.146 0.000 2.232 65 D HA 0.206 4.848 4.640 0.004 0.000 0.242 65 D C -0.087 176.370 176.300 0.261 0.000 1.093 65 D CA -0.411 53.682 54.000 0.155 0.000 0.845 65 D CB 1.980 42.848 40.800 0.114 0.000 1.124 65 D HN 0.295 nan 8.370 nan 0.000 0.467 66 K N 1.306 121.883 120.400 0.294 0.000 2.326 66 K HA 0.279 4.602 4.320 0.004 0.000 0.275 66 K C -0.715 175.967 176.600 0.137 0.000 1.018 66 K CA -0.469 56.003 56.287 0.309 0.000 0.962 66 K CB 0.661 33.342 32.500 0.302 0.000 0.953 66 K HN 0.147 nan 8.250 nan 0.000 0.475 67 V N 1.932 121.883 119.914 0.063 0.000 2.481 67 V HA 0.261 4.383 4.120 0.004 0.000 0.286 67 V C 0.361 176.476 176.094 0.035 0.000 1.042 67 V CA -0.550 61.782 62.300 0.054 0.000 0.928 67 V CB 0.997 32.868 31.823 0.079 0.000 0.986 67 V HN 0.924 nan 8.190 nan 0.000 0.462 68 N N 5.212 123.930 118.700 0.030 0.000 2.457 68 N HA 0.714 5.456 4.740 0.004 0.000 0.250 68 N C -0.710 174.803 175.510 0.005 0.000 0.982 68 N CA -0.510 52.551 53.050 0.020 0.000 0.941 68 N CB 0.737 39.236 38.487 0.019 0.000 1.120 68 N HN 0.681 nan 8.380 nan 0.000 0.505 69 L N 0.307 121.532 121.223 0.003 0.000 2.313 69 L HA 0.997 5.340 4.340 0.004 0.000 0.268 69 L C 1.146 178.008 176.870 -0.013 0.000 1.010 69 L CA -0.934 53.902 54.840 -0.008 0.000 0.814 69 L CB 1.975 44.038 42.059 0.006 0.000 1.304 69 L HN 0.588 nan 8.230 nan 0.000 0.441 70 G N -0.831 107.957 108.800 -0.020 0.000 3.392 70 G HA2 0.549 4.511 3.960 0.004 0.000 0.185 70 G HA3 0.549 4.511 3.960 0.004 0.000 0.185 70 G C 0.485 175.375 174.900 -0.018 0.000 1.206 70 G CA -0.102 44.989 45.100 -0.016 0.000 0.776 70 G HN 0.989 nan 8.290 nan 0.000 0.697 71 G N -0.174 108.617 108.800 -0.015 0.000 2.730 71 G HA2 -0.204 3.759 3.960 0.004 0.000 0.531 71 G HA3 -0.204 3.759 3.960 0.004 0.000 0.531 71 G C 1.470 176.359 174.900 -0.018 0.000 1.112 71 G CA 3.173 48.265 45.100 -0.014 0.000 0.868 71 G HN 1.472 nan 8.290 nan 0.000 0.740 72 E N -0.520 119.668 120.200 -0.019 0.000 2.153 72 E HA 0.168 4.520 4.350 0.004 0.000 0.194 72 E C 2.545 179.128 176.600 -0.029 0.000 0.988 72 E CA 1.488 57.874 56.400 -0.024 0.000 0.811 72 E CB -0.325 29.361 29.700 -0.022 0.000 0.746 72 E HN 0.658 nan 8.360 nan 0.000 0.466 73 L N 1.926 123.132 121.223 -0.027 0.000 2.660 73 L HA 0.117 4.459 4.340 0.004 0.000 0.238 73 L C 1.217 178.064 176.870 -0.039 0.000 1.161 73 L CA 0.201 55.022 54.840 -0.032 0.000 0.937 73 L CB -0.617 41.430 42.059 -0.020 0.000 1.122 73 L HN 0.329 nan 8.230 nan 0.000 0.435 74 S N -0.635 115.045 115.700 -0.033 0.000 2.624 74 S HA 0.676 5.148 4.470 0.004 0.000 0.263 74 S C 0.587 175.160 174.600 -0.044 0.000 1.287 74 S CA 0.098 58.281 58.200 -0.029 0.000 0.990 74 S CB 1.803 64.993 63.200 -0.018 0.000 0.950 74 S HN 0.436 nan 8.310 nan 0.000 0.561 75 G N 0.337 109.116 108.800 -0.036 0.000 2.627 75 G HA2 0.012 3.974 3.960 0.004 0.000 0.214 75 G HA3 0.012 3.974 3.960 0.004 0.000 0.214 75 G C 0.012 174.855 174.900 -0.095 0.000 1.331 75 G CA 0.067 45.138 45.100 -0.048 0.000 0.891 75 G HN 2.170 nan 8.290 nan 0.000 0.539 76 S N -0.813 114.800 115.700 -0.144 0.000 2.901 76 S HA 0.316 4.788 4.470 0.004 0.000 0.248 76 S C 0.772 175.090 174.600 -0.470 0.000 1.021 76 S CA 0.347 58.338 58.200 -0.349 0.000 1.090 76 S CB 0.168 63.334 63.200 -0.057 0.000 1.039 76 S HN 0.636 nan 8.310 nan 0.000 0.514 77 N N 1.701 120.210 118.700 -0.318 0.000 2.457 77 N HA 0.166 4.909 4.740 0.004 0.000 0.180 77 N C 0.292 175.602 175.510 -0.332 0.000 1.050 77 N CA 0.639 53.541 53.050 -0.246 0.000 0.906 77 N CB 0.221 38.620 38.487 -0.147 0.000 0.968 77 N HN 0.596 nan 8.380 nan 0.000 0.445 78 M N -0.320 118.987 119.600 -0.489 0.000 2.520 78 M HA 0.300 4.782 4.480 0.004 0.000 0.280 78 M C -2.077 173.847 176.300 -0.626 0.000 1.232 78 M CA -0.596 54.437 55.300 -0.444 0.000 0.892 78 M CB 1.923 34.394 32.600 -0.214 0.000 1.728 78 M HN -0.181 nan 8.290 nan 0.000 0.475 79 Y N 1.359 121.562 120.300 -0.162 0.000 2.512 79 Y HA 0.744 5.296 4.550 0.004 0.000 0.348 79 Y C -0.858 174.748 175.900 -0.489 0.000 0.990 79 Y CA -0.978 56.931 58.100 -0.317 0.000 1.033 79 Y CB 2.361 40.640 38.460 -0.302 0.000 1.259 79 Y HN 0.380 nan 8.280 nan 0.000 0.461 80 V N 2.743 122.375 119.914 -0.471 0.000 2.577 80 V HA 0.440 4.562 4.120 0.004 0.000 0.303 80 V C -1.464 174.328 176.094 -0.503 0.000 1.042 80 V CA -1.305 60.740 62.300 -0.425 0.000 0.872 80 V CB 1.316 32.976 31.823 -0.272 0.000 0.998 80 V HN 0.635 nan 8.190 nan 0.000 0.423 81 Y N 2.551 122.930 120.300 0.132 0.000 2.338 81 Y HA 0.472 5.024 4.550 0.004 0.000 0.333 81 Y C 0.411 176.430 175.900 0.198 0.000 0.968 81 Y CA -0.872 57.309 58.100 0.135 0.000 1.123 81 Y CB 1.567 40.085 38.460 0.097 0.000 1.165 81 Y HN 0.507 nan 8.280 nan 0.000 0.452 82 N N 4.022 122.914 118.700 0.321 0.000 2.430 82 N HA 0.300 5.042 4.740 0.004 0.000 0.265 82 N C -0.467 175.191 175.510 0.246 0.000 1.100 82 N CA -0.129 53.100 53.050 0.299 0.000 0.961 82 N CB 1.230 39.841 38.487 0.207 0.000 1.075 82 N HN 0.647 nan 8.380 nan 0.000 0.478 83 I N 1.612 122.328 120.570 0.244 0.000 2.471 83 I HA -0.096 4.076 4.170 0.004 0.000 0.286 83 I C 1.902 178.102 176.117 0.139 0.000 1.079 83 I CA -0.057 61.342 61.300 0.166 0.000 1.398 83 I CB 0.842 38.931 38.000 0.148 0.000 1.403 83 I HN 0.574 nan 8.210 nan 0.000 0.530 84 S N 2.762 118.522 115.700 0.101 0.000 2.399 84 S HA -0.201 4.271 4.470 0.004 0.000 0.231 84 S C 1.887 176.530 174.600 0.072 0.000 1.022 84 S CA 1.467 59.716 58.200 0.081 0.000 0.983 84 S CB -0.540 62.695 63.200 0.059 0.000 0.803 84 S HN 0.846 nan 8.310 nan 0.000 0.480 85 T N -1.509 113.084 114.554 0.066 0.000 3.085 85 T HA 0.453 4.805 4.350 0.004 0.000 0.263 85 T C 0.915 175.659 174.700 0.073 0.000 1.127 85 T CA 0.608 62.742 62.100 0.057 0.000 1.103 85 T CB -0.536 68.357 68.868 0.043 0.000 0.921 85 T HN 1.346 nan 8.240 nan 0.000 0.510 86 G N -1.372 107.487 108.800 0.098 0.000 2.351 86 G HA2 0.511 4.473 3.960 0.004 0.000 0.472 86 G HA3 0.511 4.473 3.960 0.004 0.000 0.472 86 G C -0.071 174.926 174.900 0.162 0.000 1.570 86 G CA -0.298 44.877 45.100 0.125 0.000 0.921 86 G HN 1.603 nan 8.290 nan 0.000 0.674 87 G N -0.524 108.415 108.800 0.232 0.000 2.655 87 G HA2 0.565 4.528 3.960 0.004 0.000 0.680 87 G HA3 0.565 4.528 3.960 0.004 0.000 0.680 87 G C -0.394 174.754 174.900 0.413 0.000 1.302 87 G CA 0.201 45.468 45.100 0.278 0.000 0.872 87 G HN 2.491 nan 8.290 nan 0.000 0.540 88 F N -3.184 116.892 119.950 0.209 0.000 2.741 88 F HA 0.807 5.336 4.527 0.003 0.000 0.311 88 F C -0.852 175.063 175.800 0.191 0.000 1.149 88 F CA -1.364 56.756 58.000 0.200 0.000 0.930 88 F CB 1.426 40.556 39.000 0.216 0.000 1.312 88 F HN 0.860 nan 8.300 nan 0.000 0.450 89 V N 2.666 122.734 119.914 0.257 0.000 2.668 89 V HA 0.473 4.596 4.120 0.004 0.000 0.304 89 V C -0.642 175.513 176.094 0.101 0.000 1.071 89 V CA -0.681 61.673 62.300 0.090 0.000 0.894 89 V CB 1.943 33.849 31.823 0.140 0.000 1.008 89 V HN 0.745 nan 8.190 nan 0.000 0.425 90 I N 4.700 125.261 120.570 -0.015 0.000 2.339 90 I HA 0.553 4.725 4.170 0.004 0.000 0.290 90 I C -0.568 175.505 176.117 -0.074 0.000 0.994 90 I CA -0.820 60.436 61.300 -0.074 0.000 1.191 90 I CB 1.849 39.789 38.000 -0.100 0.000 1.343 90 I HN 0.256 nan 8.210 nan 0.000 0.458 91 V N 4.814 124.709 119.914 -0.032 0.000 2.513 91 V HA 0.313 4.435 4.120 0.004 0.000 0.299 91 V C 0.314 176.413 176.094 0.008 0.000 1.035 91 V CA -0.681 61.638 62.300 0.032 0.000 0.889 91 V CB 1.982 33.928 31.823 0.206 0.000 0.988 91 V HN 0.896 nan 8.190 nan 0.000 0.440 92 S N 2.737 118.411 115.700 -0.043 0.000 2.576 92 S HA 0.350 4.822 4.470 0.004 0.000 0.276 92 S C 0.982 175.586 174.600 0.007 0.000 1.339 92 S CA 0.113 58.260 58.200 -0.089 0.000 1.039 92 S CB 1.330 64.452 63.200 -0.129 0.000 0.902 92 S HN 1.110 nan 8.310 nan 0.000 0.516 93 G N 0.127 108.879 108.800 -0.080 0.000 3.434 93 G HA2 0.241 4.203 3.960 0.004 0.000 0.258 93 G HA3 0.241 4.203 3.960 0.004 0.000 0.258 93 G C -0.212 174.719 174.900 0.052 0.000 1.128 93 G CA -0.213 44.892 45.100 0.008 0.000 0.792 93 G HN 0.823 nan 8.290 nan 0.000 0.539 94 D N 0.158 120.568 120.400 0.016 0.000 2.613 94 D HA 0.096 4.738 4.640 0.004 0.000 0.230 94 D C 0.894 177.188 176.300 -0.011 0.000 1.365 94 D CA -0.446 53.565 54.000 0.018 0.000 0.976 94 D CB 1.081 41.866 40.800 -0.025 0.000 1.415 94 D HN 0.016 nan 8.370 nan 0.000 0.589 95 K N 1.718 122.150 120.400 0.053 0.000 2.374 95 K HA -0.187 4.135 4.320 0.004 0.000 0.202 95 K C 1.667 178.230 176.600 -0.063 0.000 1.044 95 K CA 0.989 57.313 56.287 0.062 0.000 0.933 95 K CB 0.259 32.895 32.500 0.227 0.000 0.745 95 K HN 0.288 nan 8.250 nan 0.000 0.474 96 R N 0.688 121.037 120.500 -0.251 0.000 2.115 96 R HA 0.036 4.379 4.340 0.004 0.000 0.226 96 R C 0.588 176.838 176.300 -0.085 0.000 1.100 96 R CA 0.431 56.348 56.100 -0.305 0.000 0.980 96 R CB 0.228 30.255 30.300 -0.455 0.000 0.875 96 R HN 0.015 nan 8.270 nan 0.000 0.445 97 S N 1.186 116.822 115.700 -0.107 0.000 2.652 97 S HA 0.284 4.757 4.470 0.004 0.000 0.270 97 S C -2.391 172.035 174.600 -0.290 0.000 1.243 97 S CA -1.309 56.799 58.200 -0.154 0.000 0.999 97 S CB 1.331 64.431 63.200 -0.166 0.000 0.973 97 S HN 0.035 nan 8.310 nan 0.000 0.544 98 P HA 0.118 nan 4.420 nan 0.000 0.271 98 P C 0.459 177.517 177.300 -0.403 0.000 1.218 98 P CA -0.087 62.421 63.100 -0.986 0.000 0.780 98 P CB 0.754 31.646 31.700 -1.347 0.000 0.901 99 E N 1.112 121.176 120.200 -0.227 0.000 2.006 99 E HA -0.075 4.277 4.350 0.004 0.000 0.192 99 E C 0.348 176.884 176.600 -0.107 0.000 0.993 99 E CA 0.971 57.317 56.400 -0.090 0.000 0.808 99 E CB 0.047 29.748 29.700 0.003 0.000 0.764 99 E HN 0.330 nan 8.360 nan 0.000 0.449 100 I N 2.396 122.907 120.570 -0.098 0.000 2.307 100 I HA 0.053 4.225 4.170 0.004 0.000 0.289 100 I C 0.979 177.101 176.117 0.009 0.000 1.021 100 I CA 0.290 61.506 61.300 -0.139 0.000 1.224 100 I CB 1.183 38.949 38.000 -0.390 0.000 1.376 100 I HN 0.221 nan 8.210 nan 0.000 0.470 101 L N 5.208 126.378 121.223 -0.088 0.000 2.307 101 L HA 0.320 4.662 4.340 0.004 0.000 0.211 101 L C 1.003 177.958 176.870 0.141 0.000 1.099 101 L CA 0.202 54.943 54.840 -0.165 0.000 0.816 101 L CB 0.040 41.821 42.059 -0.463 0.000 0.952 101 L HN 0.751 nan 8.230 nan 0.000 0.455 102 G N -0.916 107.975 108.800 0.150 0.000 2.556 102 G HA2 0.460 4.422 3.960 0.004 0.000 0.294 102 G HA3 0.460 4.422 3.960 0.004 0.000 0.294 102 G C -2.072 172.708 174.900 -0.200 0.000 1.516 102 G CA -0.380 44.724 45.100 0.006 0.000 0.824 102 G HN 0.003 nan 8.290 nan 0.000 0.535 103 Y N -1.693 118.301 120.300 -0.510 0.000 2.713 103 Y HA 0.868 5.420 4.550 0.004 0.000 0.335 103 Y C -0.725 174.790 175.900 -0.641 0.000 1.222 103 Y CA -1.121 56.588 58.100 -0.651 0.000 1.061 103 Y CB 1.594 39.788 38.460 -0.444 0.000 1.314 103 Y HN 1.172 nan 8.280 nan 0.000 0.453 104 S N 0.079 115.386 115.700 -0.654 0.000 2.592 104 S HA 0.309 4.781 4.470 0.004 0.000 0.275 104 S C 0.357 174.964 174.600 0.012 0.000 1.169 104 S CA -0.053 57.979 58.200 -0.280 0.000 0.958 104 S CB 1.078 64.124 63.200 -0.256 0.000 1.095 104 S HN 1.357 nan 8.310 nan 0.000 0.471 105 T N 1.465 116.116 114.554 0.162 0.000 2.788 105 T HA 0.049 4.402 4.350 0.004 0.000 0.268 105 T C 1.040 175.814 174.700 0.124 0.000 1.044 105 T CA 1.482 63.661 62.100 0.131 0.000 1.139 105 T CB -0.508 68.423 68.868 0.104 0.000 0.867 105 T HN 0.964 nan 8.240 nan 0.000 0.454 106 S N -0.678 115.112 115.700 0.149 0.000 2.810 106 S HA 0.739 5.211 4.470 0.004 0.000 0.315 106 S C 0.777 175.529 174.600 0.252 0.000 1.138 106 S CA -0.220 58.081 58.200 0.169 0.000 0.889 106 S CB 1.273 64.554 63.200 0.134 0.000 1.236 106 S HN 1.459 nan 8.310 nan 0.000 0.548 107 G N 0.642 109.575 108.800 0.222 0.000 2.539 107 G HA2 0.163 4.126 3.960 0.004 0.000 0.256 107 G HA3 0.163 4.126 3.960 0.004 0.000 0.256 107 G C -0.017 175.066 174.900 0.306 0.000 1.233 107 G CA 0.575 45.823 45.100 0.246 0.000 0.936 107 G HN 2.426 nan 8.290 nan 0.000 0.571 108 S N -1.769 114.108 115.700 0.296 0.000 2.611 108 S HA 0.697 5.170 4.470 0.004 0.000 0.268 108 S C -1.174 173.305 174.600 -0.202 0.000 1.156 108 S CA 0.066 58.384 58.200 0.198 0.000 0.817 108 S CB 2.039 65.291 63.200 0.088 0.000 1.122 108 S HN 1.953 nan 8.310 nan 0.000 0.466 109 F N 1.698 121.268 119.950 -0.632 0.000 2.480 109 F HA 0.774 5.303 4.527 0.004 0.000 0.329 109 F C -0.533 175.006 175.800 -0.435 0.000 1.091 109 F CA -0.107 57.355 58.000 -0.897 0.000 0.972 109 F CB 1.479 39.735 39.000 -1.241 0.000 1.150 109 F HN 0.896 nan 8.300 nan 0.000 0.467 110 D N 3.263 122.901 120.400 -1.270 0.000 2.745 110 D HA 0.376 5.018 4.640 0.004 0.000 0.221 110 D C -1.236 174.476 176.300 -0.981 0.000 1.237 110 D CA -0.163 53.371 54.000 -0.776 0.000 0.781 110 D CB 2.129 42.651 40.800 -0.463 0.000 1.575 110 D HN 0.689 nan 8.370 nan 0.000 0.482 111 A N 2.687 125.152 122.820 -0.592 0.000 2.287 111 A HA 0.178 4.501 4.320 0.004 0.000 0.214 111 A C 0.410 177.754 177.584 -0.400 0.000 1.228 111 A CA -0.147 51.578 52.037 -0.520 0.000 0.939 111 A CB 0.020 18.841 19.000 -0.298 0.000 0.992 111 A HN 0.513 nan 8.150 nan 0.000 0.502 112 N N 1.439 119.948 118.700 -0.319 0.000 2.256 112 N HA 0.175 4.917 4.740 0.004 0.000 0.277 112 N C 1.281 176.604 175.510 -0.311 0.000 1.362 112 N CA 1.596 54.497 53.050 -0.249 0.000 0.861 112 N CB 0.112 38.484 38.487 -0.191 0.000 1.136 112 N HN 0.735 nan 8.380 nan 0.000 0.492 113 G N 2.268 110.924 108.800 -0.241 0.000 2.304 113 G HA2 -0.362 3.601 3.960 0.004 0.000 0.252 113 G HA3 -0.362 3.601 3.960 0.004 0.000 0.252 113 G C 0.090 174.789 174.900 -0.336 0.000 1.014 113 G CA 0.170 45.128 45.100 -0.237 0.000 0.619 113 G HN 0.565 nan 8.290 nan 0.000 0.525 114 K N 1.070 121.149 120.400 -0.534 0.000 2.142 114 K HA 0.378 4.700 4.320 0.004 0.000 0.250 114 K C 1.116 177.654 176.600 -0.103 0.000 1.148 114 K CA 0.085 56.021 56.287 -0.585 0.000 1.040 114 K CB 1.123 32.911 32.500 -1.186 0.000 1.569 114 K HN 0.257 nan 8.250 nan 0.000 0.361 115 E N 3.010 123.270 120.200 0.100 0.000 2.070 115 E HA -0.285 4.067 4.350 0.004 0.000 0.197 115 E C 1.522 178.210 176.600 0.148 0.000 1.004 115 E CA 2.170 58.639 56.400 0.115 0.000 0.805 115 E CB -0.045 29.767 29.700 0.187 0.000 0.744 115 E HN 0.592 nan 8.360 nan 0.000 0.451 116 N N 1.011 119.901 118.700 0.317 0.000 2.192 116 N HA -0.214 4.528 4.740 0.004 0.000 0.188 116 N C 1.999 177.626 175.510 0.195 0.000 1.013 116 N CA 2.019 55.277 53.050 0.347 0.000 0.863 116 N CB -0.718 38.024 38.487 0.426 0.000 0.990 116 N HN 0.409 nan 8.380 nan 0.000 0.430 117 I N 0.382 120.943 120.570 -0.016 0.000 2.353 117 I HA -0.059 4.113 4.170 0.004 0.000 0.248 117 I C 2.521 178.441 176.117 -0.329 0.000 1.119 117 I CA 1.013 61.970 61.300 -0.571 0.000 1.417 117 I CB -0.442 37.013 38.000 -0.909 0.000 1.078 117 I HN 0.203 nan 8.210 nan 0.000 0.421 118 A N 0.073 122.781 122.820 -0.186 0.000 1.929 118 A HA -0.170 4.152 4.320 0.004 0.000 0.216 118 A C 2.486 180.022 177.584 -0.080 0.000 1.176 118 A CA 1.739 53.707 52.037 -0.114 0.000 0.628 118 A CB -0.642 18.297 19.000 -0.102 0.000 0.816 118 A HN 0.351 nan 8.150 nan 0.000 0.444 119 S N -1.586 114.044 115.700 -0.116 0.000 2.400 119 S HA -0.159 4.314 4.470 0.004 0.000 0.232 119 S C 1.671 176.271 174.600 0.001 0.000 1.025 119 S CA 1.596 59.681 58.200 -0.193 0.000 0.993 119 S CB -0.519 62.271 63.200 -0.682 0.000 0.808 119 S HN 0.498 nan 8.310 nan 0.000 0.478 120 F N 2.003 121.877 119.950 -0.128 0.000 2.074 120 F HA 0.070 4.600 4.527 0.004 0.000 0.293 120 F C 2.248 177.894 175.800 -0.256 0.000 1.116 120 F CA 1.444 59.349 58.000 -0.157 0.000 1.212 120 F CB -0.437 38.450 39.000 -0.189 0.000 0.998 120 F HN 0.152 nan 8.300 nan 0.000 0.471 121 M N 0.157 119.712 119.600 -0.074 0.000 2.144 121 M HA -0.254 4.228 4.480 0.004 0.000 0.260 121 M C 1.944 178.227 176.300 -0.027 0.000 1.067 121 M CA 1.606 56.876 55.300 -0.051 0.000 1.095 121 M CB -1.532 31.104 32.600 0.059 0.000 1.365 121 M HN 0.274 nan 8.290 nan 0.000 0.406 122 E N 0.606 120.788 120.200 -0.030 0.000 2.038 122 E HA -0.168 4.184 4.350 0.004 0.000 0.195 122 E C 2.128 178.745 176.600 0.028 0.000 1.000 122 E CA 2.088 58.486 56.400 -0.004 0.000 0.803 122 E CB -0.140 29.558 29.700 -0.003 0.000 0.750 122 E HN 0.637 nan 8.360 nan 0.000 0.448 123 S N 0.403 116.124 115.700 0.035 0.000 2.359 123 S HA -0.288 4.184 4.470 0.004 0.000 0.222 123 S C 1.987 176.654 174.600 0.112 0.000 1.038 123 S CA 1.281 59.568 58.200 0.145 0.000 1.051 123 S CB -1.203 62.025 63.200 0.046 0.000 0.944 123 S HN 0.396 nan 8.310 nan 0.000 0.433 124 Y N 1.603 121.821 120.300 -0.137 0.000 2.096 124 Y HA -0.268 4.284 4.550 0.004 0.000 0.276 124 Y C 2.793 178.645 175.900 -0.080 0.000 1.209 124 Y CA 1.288 59.309 58.100 -0.132 0.000 1.137 124 Y CB -0.506 37.877 38.460 -0.128 0.000 0.956 124 Y HN 0.213 nan 8.280 nan 0.000 0.506 125 V N 0.515 120.495 119.914 0.110 0.000 2.221 125 V HA -0.274 3.848 4.120 0.004 0.000 0.242 125 V C 1.165 177.258 176.094 -0.001 0.000 1.041 125 V CA 2.025 64.335 62.300 0.017 0.000 0.995 125 V CB -0.694 31.123 31.823 -0.010 0.000 0.635 125 V HN 0.425 nan 8.190 nan 0.000 0.448 126 E N 0.861 121.058 120.200 -0.006 0.000 2.614 126 E HA -0.018 4.334 4.350 0.004 0.000 0.321 126 E C 0.626 177.232 176.600 0.011 0.000 1.354 126 E CA 0.281 56.648 56.400 -0.056 0.000 1.469 126 E CB 0.077 29.682 29.700 -0.159 0.000 1.197 126 E HN 0.703 nan 8.360 nan 0.000 0.497 127 Q N 0.327 120.144 119.800 0.027 0.000 2.135 127 Q HA 0.120 4.463 4.340 0.004 0.000 0.175 127 Q C 1.560 177.562 176.000 0.003 0.000 0.703 127 Q CA -0.195 55.644 55.803 0.060 0.000 0.834 127 Q CB 0.003 28.808 28.738 0.111 0.000 1.229 127 Q HN 0.471 nan 8.270 nan 0.000 0.388 128 I N 1.422 121.978 120.570 -0.023 0.000 2.493 128 I HA -0.200 3.972 4.170 0.004 0.000 0.254 128 I C 1.652 177.735 176.117 -0.056 0.000 1.160 128 I CA 1.129 62.391 61.300 -0.063 0.000 1.445 128 I CB 0.056 38.004 38.000 -0.086 0.000 1.086 128 I HN 0.137 nan 8.210 nan 0.000 0.433 129 K N 0.625 120.999 120.400 -0.044 0.000 2.062 129 K HA -0.130 4.192 4.320 0.004 0.000 0.205 129 K C 1.824 178.402 176.600 -0.036 0.000 1.051 129 K CA 1.054 57.315 56.287 -0.043 0.000 0.941 129 K CB -0.091 32.381 32.500 -0.045 0.000 0.719 129 K HN 0.245 nan 8.250 nan 0.000 0.440 130 E N 0.758 120.943 120.200 -0.025 0.000 2.401 130 E HA -0.108 4.245 4.350 0.004 0.000 0.199 130 E C 1.324 177.912 176.600 -0.021 0.000 1.023 130 E CA 0.498 56.889 56.400 -0.016 0.000 0.859 130 E CB 0.085 29.789 29.700 0.007 0.000 0.780 130 E HN 0.257 nan 8.360 nan 0.000 0.523 131 N N 0.451 119.130 118.700 -0.035 0.000 2.416 131 N HA -0.044 4.699 4.740 0.004 0.000 0.177 131 N C 0.988 176.450 175.510 -0.081 0.000 1.036 131 N CA 0.538 53.557 53.050 -0.051 0.000 0.901 131 N CB 0.157 38.607 38.487 -0.061 0.000 0.976 131 N HN 0.104 nan 8.380 nan 0.000 0.444 132 K N 0.885 121.242 120.400 -0.071 0.000 2.519 132 K HA 0.014 4.336 4.320 0.004 0.000 0.196 132 K C 1.293 177.871 176.600 -0.037 0.000 1.041 132 K CA 0.538 56.784 56.287 -0.068 0.000 0.954 132 K CB 0.227 32.706 32.500 -0.036 0.000 0.774 132 K HN 0.031 nan 8.250 nan 0.000 0.480 133 K N 0.260 120.642 120.400 -0.030 0.000 2.365 133 K HA -0.006 4.316 4.320 0.004 0.000 0.199 133 K C 0.850 177.446 176.600 -0.006 0.000 1.045 133 K CA 0.578 56.859 56.287 -0.010 0.000 0.962 133 K CB 0.036 32.531 32.500 -0.008 0.000 0.759 133 K HN 0.037 nan 8.250 nan 0.000 0.469 134 L N 0.162 121.367 121.223 -0.030 0.000 2.569 134 L HA 0.236 4.578 4.340 0.004 0.000 0.247 134 L C 1.294 178.161 176.870 -0.004 0.000 1.135 134 L CA 0.831 55.656 54.840 -0.025 0.000 0.812 134 L CB -0.053 41.973 42.059 -0.055 0.000 1.431 134 L HN 0.200 nan 8.230 nan 0.000 0.499 135 D N -2.331 118.097 120.400 0.046 0.000 2.516 135 D HA 0.447 5.089 4.640 0.004 0.000 0.241 135 D C 0.653 177.123 176.300 0.284 0.000 1.246 135 D CA 0.637 54.768 54.000 0.219 0.000 0.808 135 D CB 0.391 41.310 40.800 0.198 0.000 1.147 135 D HN 0.819 nan 8.370 nan 0.000 0.527 136 T N -0.460 114.149 114.554 0.092 0.000 2.934 136 T HA 0.586 4.938 4.350 0.004 0.000 0.283 136 T C 0.684 175.390 174.700 0.010 0.000 1.005 136 T CA -0.032 62.138 62.100 0.118 0.000 1.041 136 T CB 0.994 69.889 68.868 0.045 0.000 1.042 136 T HN 0.062 nan 8.240 nan 0.000 0.505 137 T N 0.847 115.473 114.554 0.121 0.000 2.847 137 T HA 0.383 4.736 4.350 0.004 0.000 0.279 137 T C -0.451 174.273 174.700 0.040 0.000 0.984 137 T CA 0.015 62.161 62.100 0.076 0.000 0.988 137 T CB 0.279 69.290 68.868 0.239 0.000 1.040 137 T HN 0.484 nan 8.240 nan 0.000 0.528 138 Y N 1.605 121.884 120.300 -0.035 0.000 2.526 138 Y HA 0.411 4.963 4.550 0.004 0.000 0.330 138 Y C 0.520 176.424 175.900 0.006 0.000 1.156 138 Y CA -0.682 57.402 58.100 -0.026 0.000 1.419 138 Y CB -0.205 38.236 38.460 -0.032 0.000 1.250 138 Y HN 0.736 nan 8.280 nan 0.000 0.540 147 P HA 0.517 nan 4.420 nan 0.000 0.287 147 P C -1.082 176.242 177.300 0.040 0.000 1.296 147 P CA -0.539 62.583 63.100 0.036 0.000 0.811 147 P CB 1.281 33.005 31.700 0.040 0.000 1.211 148 V N 0.193 120.129 119.914 0.036 0.000 2.459 148 V HA 0.310 4.432 4.120 0.004 0.000 0.295 148 V C -0.137 175.993 176.094 0.060 0.000 1.029 148 V CA -0.587 61.740 62.300 0.045 0.000 0.874 148 V CB 1.825 33.660 31.823 0.021 0.000 0.985 148 V HN 0.262 nan 8.190 nan 0.000 0.438 149 V N 5.534 125.503 119.914 0.093 0.000 2.444 149 V HA 0.470 4.592 4.120 0.004 0.000 0.294 149 V C -0.037 176.120 176.094 0.105 0.000 1.022 149 V CA -1.148 61.204 62.300 0.086 0.000 0.850 149 V CB 1.947 33.819 31.823 0.080 0.000 0.992 149 V HN 0.692 nan 8.190 nan 0.000 0.426 150 K N 2.199 122.641 120.400 0.069 0.000 2.298 150 K HA 0.232 4.554 4.320 0.004 0.000 0.280 150 K C 0.652 177.257 176.600 0.008 0.000 1.032 150 K CA 0.067 56.388 56.287 0.056 0.000 0.958 150 K CB 1.285 33.808 32.500 0.038 0.000 0.978 150 K HN 0.772 nan 8.250 nan 0.000 0.472 151 S N 3.500 119.158 115.700 -0.070 0.000 3.480 151 S HA -0.126 4.346 4.470 0.004 0.000 0.411 151 S C 1.569 176.142 174.600 -0.044 0.000 1.164 151 S CA -0.124 58.023 58.200 -0.089 0.000 1.084 151 S CB -0.181 62.886 63.200 -0.222 0.000 0.759 151 S HN 0.506 nan 8.310 nan 0.000 0.515 152 L N 4.799 125.969 121.223 -0.089 0.000 2.027 152 L HA -0.120 4.222 4.340 0.004 0.000 0.206 152 L C 2.147 178.966 176.870 -0.085 0.000 1.074 152 L CA 0.872 55.628 54.840 -0.140 0.000 0.745 152 L CB -0.392 41.395 42.059 -0.454 0.000 0.898 152 L HN 0.581 nan 8.230 nan 0.000 0.433 153 L N -0.510 120.608 121.223 -0.175 0.000 2.056 153 L HA -0.202 4.140 4.340 0.004 0.000 0.207 153 L C 2.182 178.982 176.870 -0.117 0.000 1.078 153 L CA 1.632 56.384 54.840 -0.147 0.000 0.749 153 L CB -0.961 40.946 42.059 -0.254 0.000 0.901 153 L HN 0.199 nan 8.230 nan 0.000 0.433 154 D N -0.965 119.401 120.400 -0.057 0.000 2.149 154 D HA -0.167 4.476 4.640 0.004 0.000 0.198 154 D C 2.347 178.675 176.300 0.047 0.000 0.990 154 D CA 1.487 55.505 54.000 0.030 0.000 0.839 154 D CB -0.106 40.747 40.800 0.088 0.000 0.948 154 D HN 0.392 nan 8.370 nan 0.000 0.460 155 S N -0.160 115.563 115.700 0.038 0.000 2.469 155 S HA -0.101 4.371 4.470 0.004 0.000 0.238 155 S C 1.337 175.966 174.600 0.048 0.000 0.998 155 S CA 0.755 58.986 58.200 0.052 0.000 0.957 155 S CB -0.037 63.202 63.200 0.066 0.000 0.764 155 S HN 0.187 nan 8.310 nan 0.000 0.514 156 K N 0.155 120.579 120.400 0.040 0.000 2.438 156 K HA 0.306 4.629 4.320 0.004 0.000 0.205 156 K C 0.802 177.402 176.600 -0.000 0.000 1.033 156 K CA 0.226 56.518 56.287 0.010 0.000 1.089 156 K CB 0.530 33.024 32.500 -0.009 0.000 0.857 156 K HN 0.395 nan 8.250 nan 0.000 0.522 157 G N 2.607 111.416 108.800 0.015 0.000 2.323 157 G HA2 -0.263 3.700 3.960 0.004 0.000 0.292 157 G HA3 -0.263 3.700 3.960 0.004 0.000 0.292 157 G C -0.042 174.830 174.900 -0.046 0.000 1.040 157 G CA 0.057 45.201 45.100 0.073 0.000 0.942 157 G HN 0.309 nan 8.290 nan 0.000 0.506 158 I N 0.486 120.858 120.570 -0.330 0.000 2.312 158 I HA 0.391 4.563 4.170 0.004 0.000 0.291 158 I C 0.194 175.832 176.117 -0.798 0.000 1.031 158 I CA -0.612 60.416 61.300 -0.452 0.000 1.293 158 I CB 0.826 38.565 38.000 -0.436 0.000 1.403 158 I HN 0.216 nan 8.210 nan 0.000 0.484 159 H N 5.293 124.343 119.070 -0.033 0.000 2.699 159 H HA 0.358 4.916 4.556 0.003 0.000 0.256 159 H C -1.043 174.438 175.328 0.255 0.000 1.376 159 H CA -0.417 55.671 56.048 0.067 0.000 1.549 159 H CB 0.470 30.303 29.762 0.119 0.000 1.686 159 H HN 0.455 nan 8.280 nan 0.000 0.550 160 Y N 0.923 121.232 120.300 0.015 0.000 2.334 160 Y HA 0.237 4.789 4.550 0.003 0.000 0.325 160 Y C 0.808 176.382 175.900 -0.543 0.000 1.308 160 Y CA -0.792 57.146 58.100 -0.270 0.000 1.389 160 Y CB 1.128 39.433 38.460 -0.260 0.000 1.328 160 Y HN 0.490 nan 8.280 nan 0.000 0.532 161 N N -0.669 117.329 118.700 -1.169 0.000 3.379 161 N HA 0.197 4.939 4.740 0.004 0.000 0.350 161 N C -0.700 174.418 175.510 -0.655 0.000 1.553 161 N CA -0.356 52.302 53.050 -0.653 0.000 0.712 161 N CB 1.821 40.160 38.487 -0.248 0.000 1.880 161 N HN 0.623 nan 8.380 nan 0.000 0.648 162 Q N -0.706 118.924 119.800 -0.284 0.000 2.164 162 Q HA 0.333 4.675 4.340 0.004 0.000 0.226 162 Q C 0.461 176.493 176.000 0.053 0.000 0.813 162 Q CA -0.396 55.310 55.803 -0.162 0.000 0.978 162 Q CB 1.628 30.236 28.738 -0.217 0.000 1.149 162 Q HN 0.571 nan 8.270 nan 0.000 0.489 163 G N 0.744 109.639 108.800 0.158 0.000 2.890 163 G HA2 0.107 4.069 3.960 0.004 0.000 0.189 163 G HA3 0.107 4.069 3.960 0.004 0.000 0.189 163 G C -0.467 174.568 174.900 0.225 0.000 1.342 163 G CA -0.454 44.768 45.100 0.202 0.000 1.026 163 G HN 0.075 nan 8.290 nan 0.000 0.579 164 N N 1.284 120.072 118.700 0.147 0.000 2.492 164 N HA 0.124 4.866 4.740 0.004 0.000 0.262 164 N C -1.553 173.962 175.510 0.008 0.000 1.202 164 N CA -1.057 52.020 53.050 0.044 0.000 0.926 164 N CB 1.802 40.318 38.487 0.047 0.000 1.078 164 N HN 0.095 nan 8.380 nan 0.000 0.454 165 P HA 0.045 nan 4.420 nan 0.000 0.261 165 P C 0.512 177.539 177.300 -0.456 0.000 1.268 165 P CA 0.298 63.192 63.100 -0.343 0.000 0.833 165 P CB 0.037 31.501 31.700 -0.393 0.000 1.231 166 Y N 2.673 122.810 120.300 -0.272 0.000 2.114 166 Y HA -0.204 4.348 4.550 0.004 0.000 0.282 166 Y C 2.270 178.036 175.900 -0.224 0.000 1.165 166 Y CA 1.823 59.740 58.100 -0.305 0.000 1.148 166 Y CB -1.478 36.830 38.460 -0.253 0.000 0.972 166 Y HN 0.132 nan 8.280 nan 0.000 0.504 167 N N 0.529 119.229 118.700 -0.001 0.000 2.434 167 N HA -0.070 4.672 4.740 0.004 0.000 0.196 167 N C 1.145 176.503 175.510 -0.253 0.000 1.183 167 N CA 0.287 53.306 53.050 -0.052 0.000 0.849 167 N CB -0.322 38.194 38.487 0.049 0.000 0.992 167 N HN 0.231 nan 8.380 nan 0.000 0.460 168 L N 0.203 121.237 121.223 -0.316 0.000 2.263 168 L HA 0.024 4.366 4.340 0.004 0.000 0.216 168 L C 1.517 177.988 176.870 -0.666 0.000 1.111 168 L CA 1.281 55.822 54.840 -0.498 0.000 0.773 168 L CB -0.504 41.371 42.059 -0.307 0.000 0.906 168 L HN 0.347 nan 8.230 nan 0.000 0.439 169 L N -1.599 119.389 121.223 -0.393 0.000 3.069 169 L HA 0.144 4.487 4.340 0.004 0.000 0.271 169 L C 0.747 177.534 176.870 -0.139 0.000 1.201 169 L CA -0.166 54.535 54.840 -0.232 0.000 1.015 169 L CB 0.026 42.009 42.059 -0.127 0.000 1.371 169 L HN 0.171 nan 8.230 nan 0.000 0.574 170 T N -2.655 111.808 114.554 -0.152 0.000 2.828 170 T HA 0.342 4.694 4.350 0.004 0.000 0.290 170 T C -2.493 172.134 174.700 -0.122 0.000 1.019 170 T CA -1.607 60.344 62.100 -0.247 0.000 1.031 170 T CB 0.730 69.468 68.868 -0.217 0.000 1.001 170 T HN -0.197 nan 8.240 nan 0.000 0.531 171 P HA 0.157 nan 4.420 nan 0.000 0.265 171 P C -0.654 176.734 177.300 0.145 0.000 1.187 171 P CA -0.298 62.724 63.100 -0.129 0.000 0.766 171 P CB 0.289 31.735 31.700 -0.424 0.000 0.820 172 V N 5.895 125.888 119.914 0.133 0.000 2.432 172 V HA 0.103 4.225 4.120 0.004 0.000 0.271 172 V C 0.862 177.015 176.094 0.099 0.000 1.046 172 V CA -0.286 62.005 62.300 -0.016 0.000 0.945 172 V CB 0.051 31.766 31.823 -0.181 0.000 0.992 172 V HN 0.417 nan 8.190 nan 0.000 0.471 173 I N 5.076 125.635 120.570 -0.018 0.000 2.741 173 I HA -0.021 4.151 4.170 0.004 0.000 0.288 173 I C 1.192 177.155 176.117 -0.257 0.000 1.192 173 I CA 0.609 61.726 61.300 -0.304 0.000 1.426 173 I CB 0.322 38.246 38.000 -0.127 0.000 1.367 173 I HN 0.766 nan 8.210 nan 0.000 0.563 174 E N 4.909 124.851 120.200 -0.430 0.000 2.413 174 E HA 0.141 4.494 4.350 0.004 0.000 0.203 174 E C -0.046 176.469 176.600 -0.141 0.000 0.957 174 E CA 0.272 56.545 56.400 -0.212 0.000 0.950 174 E CB 0.578 30.181 29.700 -0.162 0.000 0.957 174 E HN 0.546 nan 8.360 nan 0.000 0.497 175 K N 0.656 120.960 120.400 -0.159 0.000 2.400 175 K HA 0.489 4.811 4.320 0.004 0.000 0.246 175 K C -1.071 175.514 176.600 -0.025 0.000 0.995 175 K CA -0.787 55.449 56.287 -0.085 0.000 0.840 175 K CB 2.959 35.396 32.500 -0.106 0.000 1.293 175 K HN -0.216 nan 8.250 nan 0.000 0.445 176 V N 1.902 121.799 119.914 -0.028 0.000 2.394 176 V HA 0.228 4.351 4.120 0.004 0.000 0.282 176 V C -0.083 175.959 176.094 -0.087 0.000 1.031 176 V CA -0.744 61.563 62.300 0.011 0.000 0.881 176 V CB 1.163 33.001 31.823 0.025 0.000 0.982 176 V HN 0.606 nan 8.190 nan 0.000 0.451 177 K N 6.117 126.446 120.400 -0.118 0.000 2.339 177 K HA 0.285 4.607 4.320 0.004 0.000 0.286 177 K C -2.480 174.088 176.600 -0.054 0.000 1.050 177 K CA -1.550 54.615 56.287 -0.203 0.000 0.956 177 K CB 0.846 33.195 32.500 -0.251 0.000 0.990 177 K HN 0.370 nan 8.250 nan 0.000 0.475 178 P HA -0.042 nan 4.420 nan 0.000 0.262 178 P C 0.084 177.386 177.300 0.003 0.000 1.182 178 P CA 0.910 63.998 63.100 -0.019 0.000 0.761 178 P CB 0.566 32.251 31.700 -0.025 0.000 0.795 179 G N 1.146 109.957 108.800 0.017 0.000 2.143 179 G HA2 -0.242 3.721 3.960 0.004 0.000 0.248 179 G HA3 -0.242 3.721 3.960 0.004 0.000 0.248 179 G C -0.043 174.887 174.900 0.050 0.000 0.991 179 G CA 0.008 45.124 45.100 0.028 0.000 0.689 179 G HN 0.639 nan 8.290 nan 0.000 0.522 180 E N -0.544 119.698 120.200 0.070 0.000 2.369 180 E HA 0.518 4.870 4.350 0.004 0.000 0.270 180 E C -0.047 176.635 176.600 0.137 0.000 0.909 180 E CA -0.770 55.705 56.400 0.124 0.000 0.775 180 E CB 1.196 30.995 29.700 0.165 0.000 1.270 180 E HN 0.301 nan 8.360 nan 0.000 0.445 181 Q N 0.576 120.476 119.800 0.167 0.000 2.368 181 Q HA 0.181 4.523 4.340 0.004 0.000 0.237 181 Q C -0.425 175.672 176.000 0.161 0.000 0.987 181 Q CA -0.090 55.771 55.803 0.097 0.000 0.896 181 Q CB 1.351 30.097 28.738 0.014 0.000 1.241 181 Q HN 0.395 nan 8.270 nan 0.000 0.485 182 S N 0.712 116.442 115.700 0.051 0.000 2.549 182 S HA 0.149 4.621 4.470 0.004 0.000 0.279 182 S C -0.445 174.128 174.600 -0.044 0.000 1.321 182 S CA -0.184 58.064 58.200 0.080 0.000 1.054 182 S CB 0.203 63.412 63.200 0.015 0.000 0.899 182 S HN 0.506 nan 8.310 nan 0.000 0.497 183 F N 3.397 123.372 119.950 0.041 0.000 2.764 183 F HA 0.311 4.840 4.527 0.004 0.000 0.310 183 F C 0.151 175.944 175.800 -0.012 0.000 1.124 183 F CA -0.462 57.548 58.000 0.017 0.000 1.252 183 F CB 0.407 39.413 39.000 0.009 0.000 1.010 183 F HN 0.283 nan 8.300 nan 0.000 0.518 184 V N 1.014 120.987 119.914 0.099 0.000 2.599 184 V HA 0.299 4.421 4.120 0.004 0.000 0.300 184 V C 1.298 177.387 176.094 -0.008 0.000 1.034 184 V CA 1.294 63.609 62.300 0.025 0.000 1.115 184 V CB 0.204 32.027 31.823 0.001 0.000 0.934 184 V HN 0.714 nan 8.190 nan 0.000 0.485 185 G N 3.315 112.093 108.800 -0.038 0.000 2.217 185 G HA2 -0.221 3.741 3.960 0.004 0.000 0.246 185 G HA3 -0.221 3.741 3.960 0.004 0.000 0.246 185 G C 0.228 175.076 174.900 -0.086 0.000 0.990 185 G CA 0.191 45.251 45.100 -0.067 0.000 0.627 185 G HN 0.639 nan 8.290 nan 0.000 0.522 186 Q N 0.418 120.208 119.800 -0.017 0.000 2.306 186 Q HA 0.409 4.751 4.340 0.004 0.000 0.241 186 Q C -0.144 175.860 176.000 0.006 0.000 0.948 186 Q CA -0.607 55.219 55.803 0.039 0.000 0.886 186 Q CB 0.674 29.512 28.738 0.167 0.000 1.227 186 Q HN 0.504 nan 8.270 nan 0.000 0.457 187 H N 0.156 119.270 119.070 0.073 0.000 2.525 187 H HA 0.247 4.805 4.556 0.004 0.000 0.339 187 H C -0.075 175.297 175.328 0.073 0.000 1.109 187 H CA -0.201 55.880 56.048 0.055 0.000 1.352 187 H CB 1.290 31.067 29.762 0.025 0.000 1.461 187 H HN 0.772 nan 8.280 nan 0.000 0.533 188 A N 2.423 125.363 122.820 0.200 0.000 2.482 188 A HA 0.341 4.664 4.320 0.004 0.000 0.249 188 A C 0.456 178.157 177.584 0.195 0.000 1.114 188 A CA 0.308 52.458 52.037 0.188 0.000 0.797 188 A CB -0.098 19.060 19.000 0.263 0.000 1.067 188 A HN 0.808 nan 8.150 nan 0.000 0.514 189 A N -0.635 122.294 122.820 0.183 0.000 2.286 189 A HA 0.500 4.823 4.320 0.004 0.000 0.286 189 A C 1.495 179.199 177.584 0.200 0.000 1.097 189 A CA 0.335 52.461 52.037 0.149 0.000 0.821 189 A CB -0.104 18.954 19.000 0.096 0.000 1.076 189 A HN 1.655 nan 8.150 nan 0.000 0.490 190 T N -0.899 113.729 114.554 0.122 0.000 2.962 190 T HA 0.382 4.734 4.350 0.004 0.000 0.270 190 T C 1.075 175.792 174.700 0.029 0.000 1.088 190 T CA 1.079 63.257 62.100 0.131 0.000 1.127 190 T CB -0.835 68.052 68.868 0.031 0.000 0.883 190 T HN 2.638 nan 8.240 nan 0.000 0.493 191 G N -0.291 108.482 108.800 -0.044 0.000 2.719 191 G HA2 -0.129 3.833 3.960 0.004 0.000 0.686 191 G HA3 -0.129 3.833 3.960 0.004 0.000 0.686 191 G C 0.684 175.491 174.900 -0.155 0.000 1.201 191 G CA -0.358 44.675 45.100 -0.112 0.000 0.768 191 G HN 1.050 nan 8.290 nan 0.000 0.629 192 C N 0.400 119.602 119.300 -0.163 0.000 2.467 192 C HA 0.235 4.697 4.460 0.004 0.000 0.279 192 C C 2.908 177.821 174.990 -0.128 0.000 1.347 192 C CA 1.855 60.752 59.018 -0.202 0.000 1.748 192 C CB -1.467 26.190 27.740 -0.137 0.000 1.977 192 C HN 2.082 nan 8.230 nan 0.000 0.501 193 V N 1.809 121.682 119.914 -0.067 0.000 2.667 193 V HA 0.154 4.276 4.120 0.004 0.000 0.252 193 V C 2.614 178.700 176.094 -0.013 0.000 1.065 193 V CA 2.070 64.393 62.300 0.038 0.000 1.083 193 V CB -1.174 30.680 31.823 0.051 0.000 0.692 193 V HN 0.550 nan 8.190 nan 0.000 0.468 194 A N 0.528 123.300 122.820 -0.080 0.000 1.897 194 A HA -0.089 4.233 4.320 0.004 0.000 0.215 194 A C 2.335 179.876 177.584 -0.073 0.000 1.181 194 A CA 2.361 54.348 52.037 -0.083 0.000 0.620 194 A CB -1.185 17.769 19.000 -0.077 0.000 0.821 194 A HN 0.552 nan 8.150 nan 0.000 0.443 195 T N 0.209 114.700 114.554 -0.105 0.000 2.737 195 T HA 0.037 4.389 4.350 0.004 0.000 0.265 195 T C 2.257 176.912 174.700 -0.074 0.000 1.038 195 T CA 1.483 63.514 62.100 -0.115 0.000 1.144 195 T CB -0.418 68.299 68.868 -0.251 0.000 0.866 195 T HN 0.559 nan 8.240 nan 0.000 0.434 196 A N 1.236 124.001 122.820 -0.092 0.000 1.902 196 A HA -0.119 4.203 4.320 0.004 0.000 0.217 196 A C 2.538 180.113 177.584 -0.015 0.000 1.181 196 A CA 2.054 54.038 52.037 -0.089 0.000 0.623 196 A CB -1.203 17.718 19.000 -0.131 0.000 0.818 196 A HN 0.466 nan 8.150 nan 0.000 0.443 197 T N 0.180 114.746 114.554 0.021 0.000 2.737 197 T HA 0.021 4.373 4.350 0.004 0.000 0.265 197 T C 2.249 176.908 174.700 -0.068 0.000 1.038 197 T CA 1.511 63.586 62.100 -0.041 0.000 1.144 197 T CB -0.435 68.360 68.868 -0.122 0.000 0.866 197 T HN 0.587 nan 8.240 nan 0.000 0.434 198 A N 1.513 124.321 122.820 -0.020 0.000 1.902 198 A HA -0.171 4.151 4.320 0.004 0.000 0.217 198 A C 2.306 179.990 177.584 0.168 0.000 1.181 198 A CA 1.454 53.539 52.037 0.081 0.000 0.623 198 A CB -0.615 18.470 19.000 0.142 0.000 0.818 198 A HN 0.546 nan 8.150 nan 0.000 0.443 199 Q N -0.447 119.393 119.800 0.066 0.000 2.030 199 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 199 Q C 2.106 178.027 176.000 -0.132 0.000 0.986 199 Q CA 1.687 57.379 55.803 -0.185 0.000 0.843 199 Q CB -0.419 28.163 28.738 -0.261 0.000 0.904 199 Q HN 0.751 nan 8.270 nan 0.000 0.420 200 I N 0.433 120.944 120.570 -0.099 0.000 2.264 200 I HA -0.312 3.860 4.170 0.004 0.000 0.248 200 I C 2.430 178.562 176.117 0.024 0.000 1.111 200 I CA 1.206 62.462 61.300 -0.074 0.000 1.382 200 I CB -0.272 37.696 38.000 -0.055 0.000 1.060 200 I HN 0.277 nan 8.210 nan 0.000 0.418 201 M N 0.154 119.761 119.600 0.011 0.000 2.175 201 M HA -0.185 4.297 4.480 0.004 0.000 0.264 201 M C 2.344 178.565 176.300 -0.131 0.000 1.063 201 M CA 1.503 56.825 55.300 0.035 0.000 1.119 201 M CB -0.314 32.279 32.600 -0.012 0.000 1.377 201 M HN 0.019 nan 8.290 nan 0.000 0.415 202 K N 0.372 120.770 120.400 -0.003 0.000 2.148 202 K HA -0.186 4.136 4.320 0.004 0.000 0.204 202 K C 1.701 178.203 176.600 -0.164 0.000 1.050 202 K CA 1.467 57.751 56.287 -0.005 0.000 0.942 202 K CB -0.763 31.871 32.500 0.223 0.000 0.724 202 K HN 0.326 nan 8.250 nan 0.000 0.446 203 Y N 0.237 120.376 120.300 -0.269 0.000 2.315 203 Y HA -0.195 4.358 4.550 0.005 0.000 0.288 203 Y C 1.264 176.924 175.900 -0.400 0.000 1.154 203 Y CA 1.915 59.805 58.100 -0.351 0.000 1.229 203 Y CB 0.074 38.262 38.460 -0.452 0.000 0.980 203 Y HN 0.289 nan 8.280 nan 0.000 0.540 204 H N -0.856 118.095 119.070 -0.199 0.000 2.652 204 H HA 0.181 4.739 4.556 0.003 0.000 0.274 204 H C 0.289 175.373 175.328 -0.407 0.000 1.021 204 H CA 0.362 56.261 56.048 -0.248 0.000 1.187 204 H CB -0.052 29.694 29.762 -0.027 0.000 1.505 204 H HN 0.277 nan 8.280 nan 0.000 0.530 205 N N 0.789 119.132 118.700 -0.596 0.000 2.707 205 N HA -0.278 4.464 4.740 0.004 0.000 0.253 205 N C -0.857 173.802 175.510 -1.417 0.000 0.998 205 N CA 0.896 53.171 53.050 -1.291 0.000 0.751 205 N CB -1.353 36.783 38.487 -0.584 0.000 0.920 205 N HN 0.463 nan 8.380 nan 0.000 0.539 206 Y N -0.291 119.350 120.300 -1.099 0.000 2.553 206 Y HA 0.553 5.105 4.550 0.003 0.000 0.347 206 Y C -2.476 173.481 175.900 0.095 0.000 1.019 206 Y CA -1.762 56.105 58.100 -0.387 0.000 1.032 206 Y CB 1.991 40.219 38.460 -0.387 0.000 1.284 206 Y HN -0.105 nan 8.280 nan 0.000 0.466 207 P HA 0.287 nan 4.420 nan 0.000 0.302 207 P C -1.000 176.418 177.300 0.196 0.000 1.307 207 P CA 0.105 62.623 63.100 -0.969 0.000 0.754 207 P CB 1.820 33.156 31.700 -0.606 0.000 1.298 208 N N -1.749 117.030 118.700 0.132 0.000 2.463 208 N HA 0.075 4.818 4.740 0.004 0.000 0.183 208 N C 0.137 175.737 175.510 0.149 0.000 1.064 208 N CA 0.297 53.534 53.050 0.312 0.000 0.879 208 N CB 0.361 38.983 38.487 0.226 0.000 1.148 208 N HN 0.270 nan 8.380 nan 0.000 0.451 209 K N 0.795 121.231 120.400 0.061 0.000 2.413 209 K HA 0.344 4.666 4.320 0.004 0.000 0.257 209 K C -0.493 176.111 176.600 0.007 0.000 0.946 209 K CA -0.623 55.651 56.287 -0.021 0.000 0.823 209 K CB 2.141 34.638 32.500 -0.004 0.000 1.109 209 K HN -0.002 nan 8.250 nan 0.000 0.427 210 G N 2.358 111.116 108.800 -0.069 0.000 2.432 210 G HA2 0.007 3.969 3.960 0.004 0.000 0.239 210 G HA3 0.007 3.969 3.960 0.004 0.000 0.239 210 G C 0.662 175.570 174.900 0.013 0.000 1.291 210 G CA -0.293 44.844 45.100 0.062 0.000 0.863 210 G HN 0.631 nan 8.290 nan 0.000 0.560 211 L N 0.671 121.905 121.223 0.018 0.000 2.189 211 L HA 0.360 4.702 4.340 0.004 0.000 0.199 211 L C 1.239 178.094 176.870 -0.024 0.000 1.074 211 L CA 0.901 55.742 54.840 0.003 0.000 0.783 211 L CB 0.076 42.154 42.059 0.030 0.000 0.955 211 L HN 0.494 nan 8.230 nan 0.000 0.460 212 K N 0.137 120.496 120.400 -0.067 0.000 2.468 212 K HA 0.193 4.515 4.320 0.004 0.000 0.252 212 K C -1.226 175.337 176.600 -0.061 0.000 0.932 212 K CA -0.807 55.454 56.287 -0.043 0.000 0.794 212 K CB 1.789 34.276 32.500 -0.020 0.000 1.241 212 K HN -0.113 nan 8.250 nan 0.000 0.428 213 D N 1.555 121.948 120.400 -0.011 0.000 2.362 213 D HA 0.064 4.706 4.640 0.004 0.000 0.238 213 D C -0.875 175.455 176.300 0.049 0.000 1.212 213 D CA 0.681 54.673 54.000 -0.013 0.000 0.902 213 D CB 0.371 41.239 40.800 0.113 0.000 1.180 213 D HN 0.343 nan 8.370 nan 0.000 0.445 214 Y N -0.881 119.339 120.300 -0.133 0.000 2.588 214 Y HA 0.439 4.992 4.550 0.004 0.000 0.343 214 Y C -0.540 175.406 175.900 0.076 0.000 1.065 214 Y CA -0.427 57.650 58.100 -0.039 0.000 1.038 214 Y CB 2.329 40.736 38.460 -0.089 0.000 1.297 214 Y HN 0.302 nan 8.280 nan 0.000 0.467 215 T N 3.557 117.889 114.554 -0.370 0.000 2.840 215 T HA 0.650 5.002 4.350 0.004 0.000 0.317 215 T C -2.207 172.492 174.700 -0.002 0.000 1.401 215 T CA -0.329 61.795 62.100 0.041 0.000 1.028 215 T CB 0.907 69.845 68.868 0.115 0.000 1.317 215 T HN 0.781 nan 8.240 nan 0.000 0.495 216 Y N -1.105 119.197 120.300 0.002 0.000 2.702 216 Y HA 0.669 5.221 4.550 0.004 0.000 0.336 216 Y C -1.193 174.742 175.900 0.059 0.000 1.203 216 Y CA -1.082 57.038 58.100 0.034 0.000 1.072 216 Y CB 0.955 39.518 38.460 0.172 0.000 1.327 216 Y HN 0.505 nan 8.280 nan 0.000 0.456 217 T N 3.898 118.465 114.554 0.021 0.000 2.771 217 T HA 0.372 4.724 4.350 0.004 0.000 0.281 217 T C -0.641 174.049 174.700 -0.017 0.000 0.982 217 T CA -0.502 61.553 62.100 -0.075 0.000 0.978 217 T CB 1.006 69.882 68.868 0.014 0.000 0.930 217 T HN 0.706 nan 8.240 nan 0.000 0.447 218 L N 3.734 124.889 121.223 -0.114 0.000 2.540 218 L HA 0.142 4.484 4.340 0.004 0.000 0.276 218 L C 0.892 177.875 176.870 0.187 0.000 1.212 218 L CA 0.512 55.382 54.840 0.051 0.000 0.893 218 L CB 0.539 42.594 42.059 -0.007 0.000 1.138 218 L HN 0.697 nan 8.230 nan 0.000 0.491 219 S N 2.122 117.941 115.700 0.198 0.000 2.642 219 S HA -0.071 4.401 4.470 0.004 0.000 0.308 219 S C 1.472 176.117 174.600 0.074 0.000 1.255 219 S CA 0.302 58.581 58.200 0.132 0.000 1.057 219 S CB 0.292 63.566 63.200 0.123 0.000 0.785 219 S HN 0.893 nan 8.310 nan 0.000 0.500 220 S N 3.505 119.153 115.700 -0.088 0.000 2.507 220 S HA -0.135 4.338 4.470 0.004 0.000 0.235 220 S C 1.050 175.373 174.600 -0.462 0.000 0.988 220 S CA 0.882 58.817 58.200 -0.442 0.000 0.944 220 S CB -0.589 62.450 63.200 -0.268 0.000 0.762 220 S HN 0.930 nan 8.310 nan 0.000 0.526 221 N N 1.444 120.053 118.700 -0.152 0.000 2.322 221 N HA 0.045 4.787 4.740 0.004 0.000 0.194 221 N C -0.049 175.478 175.510 0.028 0.000 1.126 221 N CA -0.277 52.728 53.050 -0.076 0.000 0.845 221 N CB -0.587 37.883 38.487 -0.028 0.000 0.976 221 N HN 0.295 nan 8.380 nan 0.000 0.475 222 N N 2.072 120.858 118.700 0.142 0.000 2.431 222 N HA 0.048 4.790 4.740 0.004 0.000 0.265 222 N C -1.550 174.144 175.510 0.306 0.000 1.184 222 N CA -1.125 52.118 53.050 0.323 0.000 0.943 222 N CB 1.135 39.927 38.487 0.509 0.000 1.080 222 N HN 0.141 nan 8.380 nan 0.000 0.477 223 P HA -0.024 nan 4.420 nan 0.000 0.240 223 P C 0.223 177.326 177.300 -0.329 0.000 1.190 223 P CA 0.789 63.764 63.100 -0.208 0.000 0.781 223 P CB 0.032 31.472 31.700 -0.433 0.000 0.931 224 Y N -1.204 119.112 120.300 0.027 0.000 2.490 224 Y HA 0.247 4.799 4.550 0.004 0.000 0.281 224 Y C 0.839 176.292 175.900 -0.745 0.000 1.174 224 Y CA 0.002 57.921 58.100 -0.302 0.000 1.295 224 Y CB -0.196 38.057 38.460 -0.346 0.000 1.062 224 Y HN -0.205 nan 8.280 nan 0.000 0.522 225 F N -0.630 119.369 119.950 0.082 0.000 2.613 225 F HA 0.359 4.888 4.527 0.004 0.000 0.314 225 F C -0.119 175.515 175.800 -0.278 0.000 1.075 225 F CA -1.697 56.247 58.000 -0.094 0.000 0.945 225 F CB 0.977 39.891 39.000 -0.143 0.000 1.310 225 F HN -0.264 nan 8.300 nan 0.000 0.467 226 N N 0.757 119.424 118.700 -0.054 0.000 2.503 226 N HA 0.186 4.929 4.740 0.004 0.000 0.267 226 N C -0.901 174.439 175.510 -0.283 0.000 1.214 226 N CA -0.113 52.885 53.050 -0.086 0.000 0.959 226 N CB 0.555 39.036 38.487 -0.010 0.000 1.142 226 N HN 0.545 nan 8.380 nan 0.000 0.455 227 H N 0.379 119.494 119.070 0.076 0.000 2.622 227 H HA 0.395 4.953 4.556 0.004 0.000 0.363 227 H C -1.614 173.733 175.328 0.031 0.000 1.151 227 H CA -1.091 54.990 56.048 0.055 0.000 1.184 227 H CB 1.476 31.268 29.762 0.051 0.000 1.643 227 H HN 0.489 nan 8.280 nan 0.000 0.531 228 P HA 0.264 nan 4.420 nan 0.000 0.274 228 P C -0.834 176.482 177.300 0.028 0.000 1.237 228 P CA -0.605 62.570 63.100 0.126 0.000 0.793 228 P CB 1.460 33.201 31.700 0.069 0.000 0.977 229 K N 1.606 122.009 120.400 0.006 0.000 2.578 229 K HA 0.342 4.664 4.320 0.004 0.000 0.250 229 K C -1.000 175.522 176.600 -0.130 0.000 0.955 229 K CA -0.418 55.814 56.287 -0.091 0.000 0.825 229 K CB 0.647 33.040 32.500 -0.178 0.000 1.151 229 K HN 0.305 nan 8.250 nan 0.000 0.432 230 N N 4.528 123.153 118.700 -0.126 0.000 2.372 230 N HA 0.442 5.184 4.740 0.004 0.000 0.291 230 N C -1.189 174.225 175.510 -0.160 0.000 1.024 230 N CA -0.555 52.404 53.050 -0.152 0.000 0.873 230 N CB 1.448 39.889 38.487 -0.076 0.000 1.206 230 N HN 0.298 nan 8.380 nan 0.000 0.486 231 L N 1.889 122.966 121.223 -0.244 0.000 2.346 231 L HA 0.603 4.945 4.340 0.004 0.000 0.274 231 L C -0.657 176.291 176.870 0.129 0.000 1.007 231 L CA -0.748 54.032 54.840 -0.100 0.000 0.818 231 L CB 1.269 43.218 42.059 -0.182 0.000 1.284 231 L HN 0.442 nan 8.230 nan 0.000 0.424 232 F N 1.896 121.862 119.950 0.027 0.000 2.561 232 F HA 0.835 5.364 4.527 0.004 0.000 0.313 232 F C -0.921 174.937 175.800 0.097 0.000 1.126 232 F CA -0.734 57.308 58.000 0.070 0.000 0.918 232 F CB 1.576 40.586 39.000 0.017 0.000 1.199 232 F HN 0.529 nan 8.300 nan 0.000 0.444 233 A N 4.323 126.675 122.820 -0.780 0.000 2.304 233 A HA 0.730 5.053 4.320 0.004 0.000 0.314 233 A C -0.374 176.615 177.584 -0.991 0.000 1.187 233 A CA -0.286 51.388 52.037 -0.605 0.000 0.810 233 A CB 0.796 19.697 19.000 -0.165 0.000 1.183 233 A HN 1.367 nan 8.150 nan 0.000 0.487 234 A N 3.368 125.756 122.820 -0.720 0.000 3.117 234 A HA 0.386 4.708 4.320 0.004 0.000 0.255 234 A C 1.073 178.555 177.584 -0.171 0.000 1.583 234 A CA -0.235 51.584 52.037 -0.362 0.000 1.234 234 A CB -1.155 17.862 19.000 0.028 0.000 1.076 234 A HN 0.842 nan 8.150 nan 0.000 0.653 235 I N 0.533 120.996 120.570 -0.179 0.000 2.185 235 I HA -0.345 3.828 4.170 0.004 0.000 0.246 235 I C 2.880 178.941 176.117 -0.093 0.000 1.088 235 I CA 1.958 63.206 61.300 -0.087 0.000 1.347 235 I CB -0.259 37.660 38.000 -0.136 0.000 1.041 235 I HN 0.671 nan 8.210 nan 0.000 0.415 236 S N -0.042 115.614 115.700 -0.074 0.000 2.440 236 S HA -0.220 4.252 4.470 0.004 0.000 0.240 236 S C 1.775 176.346 174.600 -0.049 0.000 1.014 236 S CA 1.756 59.930 58.200 -0.043 0.000 0.980 236 S CB -0.947 62.249 63.200 -0.006 0.000 0.775 236 S HN 0.639 nan 8.310 nan 0.000 0.499 237 T N -1.059 113.459 114.554 -0.060 0.000 3.134 237 T HA 0.353 4.706 4.350 0.004 0.000 0.260 237 T C 0.473 175.098 174.700 -0.126 0.000 1.027 237 T CA -0.780 61.282 62.100 -0.063 0.000 0.913 237 T CB -0.107 68.748 68.868 -0.022 0.000 1.046 237 T HN 0.174 nan 8.240 nan 0.000 0.553 238 R N 1.662 122.032 120.500 -0.216 0.000 2.410 238 R HA 0.362 4.704 4.340 0.004 0.000 0.288 238 R C -0.172 175.878 176.300 -0.417 0.000 1.051 238 R CA -0.285 55.570 56.100 -0.407 0.000 1.021 238 R CB 0.739 30.575 30.300 -0.775 0.000 1.032 238 R HN 0.350 nan 8.270 nan 0.000 0.481 239 Q N 3.028 122.602 119.800 -0.378 0.000 2.965 239 Q HA 0.167 4.509 4.340 0.004 0.000 0.288 239 Q C -1.013 174.857 176.000 -0.217 0.000 0.974 239 Q CA -0.329 55.340 55.803 -0.223 0.000 0.849 239 Q CB 0.703 29.373 28.738 -0.113 0.000 1.280 239 Q HN 0.532 nan 8.270 nan 0.000 0.441 240 Y N 1.616 121.849 120.300 -0.112 0.000 2.815 240 Y HA -0.101 4.451 4.550 0.003 0.000 0.346 240 Y C 1.297 176.952 175.900 -0.408 0.000 1.267 240 Y CA 0.071 57.962 58.100 -0.348 0.000 1.604 240 Y CB 0.220 38.419 38.460 -0.436 0.000 1.218 240 Y HN 0.257 nan 8.280 nan 0.000 0.527 241 N N 4.614 123.187 118.700 -0.211 0.000 2.719 241 N HA -0.024 4.718 4.740 0.004 0.000 0.243 241 N C -0.352 175.062 175.510 -0.161 0.000 1.104 241 N CA -0.491 52.492 53.050 -0.112 0.000 0.981 241 N CB 0.094 38.553 38.487 -0.048 0.000 1.290 241 N HN 0.647 nan 8.380 nan 0.000 0.513 242 W N 2.238 123.600 121.300 0.103 0.000 3.003 242 W HA 0.082 4.743 4.660 0.002 0.000 0.244 242 W C 1.348 177.907 176.519 0.066 0.000 1.304 242 W CA -0.137 57.259 57.345 0.086 0.000 1.420 242 W CB -0.418 29.089 29.460 0.079 0.000 1.127 242 W HN 0.544 nan 8.180 nan 0.000 0.702 243 N N -0.500 118.302 118.700 0.169 0.000 2.368 243 N HA -0.058 4.685 4.740 0.004 0.000 0.178 243 N C 1.432 176.983 175.510 0.068 0.000 1.076 243 N CA 0.185 53.305 53.050 0.115 0.000 0.889 243 N CB 0.103 38.640 38.487 0.083 0.000 1.040 243 N HN 0.066 nan 8.380 nan 0.000 0.463 244 N N 0.875 119.600 118.700 0.041 0.000 2.402 244 N HA 0.110 4.852 4.740 0.004 0.000 0.174 244 N C 0.199 175.746 175.510 0.062 0.000 1.027 244 N CA 0.432 53.497 53.050 0.024 0.000 0.891 244 N CB 0.522 39.007 38.487 -0.004 0.000 1.016 244 N HN 0.160 nan 8.380 nan 0.000 0.439 245 I N 3.053 123.655 120.570 0.053 0.000 2.270 245 I HA 0.073 4.245 4.170 0.004 0.000 0.300 245 I C 0.089 176.373 176.117 0.277 0.000 1.186 245 I CA -0.239 61.147 61.300 0.144 0.000 1.431 245 I CB -0.441 37.542 38.000 -0.029 0.000 1.485 245 I HN -0.129 nan 8.210 nan 0.000 0.650 246 L N 7.298 128.634 121.223 0.188 0.000 2.492 246 L HA 0.069 4.412 4.340 0.004 0.000 0.280 246 L C -0.782 176.288 176.870 0.332 0.000 1.240 246 L CA -1.052 53.823 54.840 0.059 0.000 0.831 246 L CB -0.229 41.569 42.059 -0.436 0.000 1.100 246 L HN 0.336 nan 8.230 nan 0.000 0.505 247 P HA -0.051 nan 4.420 nan 0.000 0.229 247 P C 0.377 177.949 177.300 0.454 0.000 1.160 247 P CA 0.938 64.200 63.100 0.271 0.000 0.777 247 P CB 0.412 32.172 31.700 0.100 0.000 0.814 248 T N -1.848 112.962 114.554 0.427 0.000 2.893 248 T HA 0.465 4.817 4.350 0.004 0.000 0.337 248 T C -2.219 172.663 174.700 0.304 0.000 1.587 248 T CA -0.527 61.901 62.100 0.546 0.000 1.066 248 T CB 0.724 69.838 68.868 0.410 0.000 1.414 248 T HN -0.288 nan 8.240 nan 0.000 0.488 249 Y N 1.471 121.905 120.300 0.224 0.000 2.485 249 Y HA 0.553 5.106 4.550 0.004 0.000 0.345 249 Y C 1.472 177.425 175.900 0.089 0.000 0.998 249 Y CA -0.595 57.538 58.100 0.055 0.000 1.059 249 Y CB 2.406 40.767 38.460 -0.166 0.000 1.234 249 Y HN 0.726 nan 8.280 nan 0.000 0.461 250 S N -0.334 115.466 115.700 0.168 0.000 2.502 250 S HA 0.336 4.808 4.470 0.004 0.000 0.215 250 S C 1.339 176.005 174.600 0.109 0.000 1.009 250 S CA 0.492 58.768 58.200 0.127 0.000 0.908 250 S CB 0.141 63.386 63.200 0.076 0.000 0.801 250 S HN 1.444 nan 8.310 nan 0.000 0.505 251 G N 1.530 110.395 108.800 0.110 0.000 2.179 251 G HA2 -0.198 3.764 3.960 0.004 0.000 0.220 251 G HA3 -0.198 3.764 3.960 0.004 0.000 0.220 251 G C 0.713 175.643 174.900 0.051 0.000 0.990 251 G CA 0.071 45.213 45.100 0.070 0.000 0.646 251 G HN 0.503 nan 8.290 nan 0.000 0.517 252 R N 0.134 120.664 120.500 0.050 0.000 2.432 252 R HA 0.286 4.628 4.340 0.004 0.000 0.260 252 R C 0.246 176.562 176.300 0.028 0.000 0.935 252 R CA -0.230 55.889 56.100 0.032 0.000 1.080 252 R CB 0.364 30.680 30.300 0.026 0.000 1.155 252 R HN 0.391 nan 8.270 nan 0.000 0.531 253 E N 1.248 121.475 120.200 0.045 0.000 2.425 253 E HA -0.020 4.332 4.350 0.004 0.000 0.258 253 E C 0.635 177.254 176.600 0.032 0.000 1.151 253 E CA 0.121 56.543 56.400 0.037 0.000 0.958 253 E CB 0.520 30.279 29.700 0.098 0.000 0.968 253 E HN 0.105 nan 8.360 nan 0.000 0.451 254 S N 0.709 116.422 115.700 0.022 0.000 2.546 254 S HA 0.145 4.617 4.470 0.004 0.000 0.265 254 S C 0.820 175.430 174.600 0.017 0.000 1.190 254 S CA -0.318 57.891 58.200 0.015 0.000 1.014 254 S CB 0.174 63.378 63.200 0.008 0.000 1.087 254 S HN 0.422 nan 8.310 nan 0.000 0.525 255 N N -0.057 118.647 118.700 0.006 0.000 2.300 255 N HA 0.053 4.795 4.740 0.004 0.000 0.179 255 N C 1.681 177.191 175.510 -0.001 0.000 1.016 255 N CA 0.771 53.820 53.050 -0.002 0.000 0.876 255 N CB -0.952 37.532 38.487 -0.006 0.000 0.979 255 N HN 0.380 nan 8.380 nan 0.000 0.432 256 V N 0.969 120.886 119.914 0.005 0.000 2.295 256 V HA -0.242 3.881 4.120 0.004 0.000 0.246 256 V C 2.161 178.268 176.094 0.022 0.000 1.049 256 V CA 1.643 63.945 62.300 0.004 0.000 1.024 256 V CB -0.575 31.250 31.823 0.003 0.000 0.648 256 V HN 0.243 nan 8.190 nan 0.000 0.447 257 Q N -0.165 119.665 119.800 0.052 0.000 2.050 257 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 257 Q C 2.322 178.465 176.000 0.238 0.000 0.980 257 Q CA 1.625 57.511 55.803 0.138 0.000 0.840 257 Q CB -0.224 28.576 28.738 0.104 0.000 0.898 257 Q HN 0.583 nan 8.270 nan 0.000 0.424 258 K N -0.144 120.328 120.400 0.120 0.000 2.057 258 K HA -0.133 4.189 4.320 0.004 0.000 0.206 258 K C 2.086 178.592 176.600 -0.156 0.000 1.050 258 K CA 1.445 57.676 56.287 -0.093 0.000 0.935 258 K CB -0.228 32.214 32.500 -0.096 0.000 0.715 258 K HN 0.217 nan 8.250 nan 0.000 0.439 259 M N 1.588 121.139 119.600 -0.082 0.000 2.108 259 M HA -0.168 4.314 4.480 0.004 0.000 0.261 259 M C 2.055 178.299 176.300 -0.094 0.000 1.066 259 M CA 1.900 57.150 55.300 -0.084 0.000 1.107 259 M CB -0.354 32.217 32.600 -0.049 0.000 1.356 259 M HN 0.102 nan 8.290 nan 0.000 0.406 260 A N 0.361 123.139 122.820 -0.070 0.000 1.842 260 A HA -0.177 4.145 4.320 0.004 0.000 0.217 260 A C 2.227 179.725 177.584 -0.144 0.000 1.206 260 A CA 2.266 54.254 52.037 -0.082 0.000 0.630 260 A CB -1.392 17.585 19.000 -0.038 0.000 0.839 260 A HN 0.662 nan 8.150 nan 0.000 0.447 261 I N 0.858 121.312 120.570 -0.193 0.000 2.142 261 I HA -0.226 3.946 4.170 0.004 0.000 0.240 261 I C 2.739 178.669 176.117 -0.310 0.000 1.078 261 I CA 2.487 63.591 61.300 -0.327 0.000 1.343 261 I CB -0.534 37.054 38.000 -0.687 0.000 1.046 261 I HN 0.465 nan 8.210 nan 0.000 0.405 262 S N -0.417 115.088 115.700 -0.324 0.000 2.420 262 S HA -0.297 4.175 4.470 0.004 0.000 0.237 262 S C 2.022 176.531 174.600 -0.151 0.000 1.023 262 S CA 1.596 59.650 58.200 -0.242 0.000 0.991 262 S CB -0.872 62.180 63.200 -0.248 0.000 0.792 262 S HN 0.750 nan 8.310 nan 0.000 0.488 263 E N 0.467 120.593 120.200 -0.124 0.000 2.112 263 E HA -0.054 4.299 4.350 0.004 0.000 0.190 263 E C 2.016 178.603 176.600 -0.023 0.000 0.979 263 E CA 0.703 57.072 56.400 -0.051 0.000 0.814 263 E CB -0.188 29.499 29.700 -0.022 0.000 0.762 263 E HN 0.480 nan 8.360 nan 0.000 0.460 264 L N 0.965 122.123 121.223 -0.108 0.000 1.976 264 L HA -0.200 4.142 4.340 0.004 0.000 0.209 264 L C 2.289 179.083 176.870 -0.126 0.000 1.071 264 L CA 1.840 56.559 54.840 -0.202 0.000 0.746 264 L CB -0.531 41.334 42.059 -0.324 0.000 0.890 264 L HN 0.210 nan 8.230 nan 0.000 0.432 265 M N -0.463 119.069 119.600 -0.113 0.000 2.144 265 M HA -0.218 4.264 4.480 0.004 0.000 0.260 265 M C 2.349 178.655 176.300 0.009 0.000 1.067 265 M CA 1.915 57.180 55.300 -0.059 0.000 1.095 265 M CB -1.744 30.821 32.600 -0.059 0.000 1.365 265 M HN 0.520 nan 8.290 nan 0.000 0.406 266 A N 0.098 122.923 122.820 0.010 0.000 1.897 266 A HA -0.141 4.181 4.320 0.004 0.000 0.215 266 A C 1.829 179.476 177.584 0.104 0.000 1.181 266 A CA 1.652 53.722 52.037 0.055 0.000 0.620 266 A CB -0.505 18.497 19.000 0.005 0.000 0.821 266 A HN 0.403 nan 8.150 nan 0.000 0.443 267 D N -0.106 120.360 120.400 0.110 0.000 2.117 267 D HA -0.081 4.561 4.640 0.004 0.000 0.198 267 D C 2.086 178.526 176.300 0.234 0.000 0.982 267 D CA 1.382 55.496 54.000 0.190 0.000 0.828 267 D CB -0.519 40.481 40.800 0.334 0.000 0.967 267 D HN 0.220 nan 8.370 nan 0.000 0.464 268 V N 1.225 121.233 119.914 0.156 0.000 2.295 268 V HA -0.148 3.975 4.120 0.004 0.000 0.246 268 V C 2.601 178.697 176.094 0.003 0.000 1.049 268 V CA 2.031 64.383 62.300 0.087 0.000 1.024 268 V CB -1.131 30.639 31.823 -0.089 0.000 0.648 268 V HN 0.243 nan 8.190 nan 0.000 0.447 269 G N -0.292 108.525 108.800 0.029 0.000 2.442 269 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 269 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 269 G C 1.593 176.477 174.900 -0.027 0.000 1.141 269 G CA 1.112 46.220 45.100 0.013 0.000 0.763 269 G HN 0.495 nan 8.290 nan 0.000 0.554 270 I N 1.388 122.008 120.570 0.085 0.000 2.333 270 I HA -0.138 4.034 4.170 0.004 0.000 0.246 270 I C 3.117 179.047 176.117 -0.312 0.000 1.106 270 I CA 1.221 62.581 61.300 0.099 0.000 1.411 270 I CB -0.173 38.034 38.000 0.346 0.000 1.082 270 I HN 0.329 nan 8.210 nan 0.000 0.420 271 S N 0.911 116.394 115.700 -0.362 0.000 2.440 271 S HA -0.143 4.330 4.470 0.004 0.000 0.240 271 S C 1.564 175.673 174.600 -0.819 0.000 1.014 271 S CA 1.346 59.051 58.200 -0.825 0.000 0.980 271 S CB -0.888 62.088 63.200 -0.373 0.000 0.775 271 S HN 0.409 nan 8.310 nan 0.000 0.499 272 V N -2.288 117.313 119.914 -0.521 0.000 3.271 272 V HA 0.394 4.516 4.120 0.004 0.000 0.327 272 V C -0.272 175.538 176.094 -0.474 0.000 1.389 272 V CA 0.045 62.085 62.300 -0.433 0.000 1.156 272 V CB -1.324 30.317 31.823 -0.302 0.000 1.103 272 V HN 0.260 nan 8.190 nan 0.000 0.453 273 D N -0.677 119.266 120.400 -0.763 0.000 2.772 273 D HA -0.227 4.415 4.640 0.004 0.000 0.233 273 D C 0.196 176.107 176.300 -0.647 0.000 1.143 273 D CA 1.343 54.644 54.000 -1.166 0.000 0.700 273 D CB -1.387 39.118 40.800 -0.490 0.000 1.076 273 D HN 0.621 nan 8.370 nan 0.000 0.430 274 M N 1.065 120.347 119.600 -0.530 0.000 2.323 274 M HA -0.012 4.471 4.480 0.004 0.000 0.386 274 M C -0.176 175.932 176.300 -0.319 0.000 1.525 274 M CA 0.167 55.178 55.300 -0.481 0.000 0.914 274 M CB 0.378 32.464 32.600 -0.857 0.000 2.042 274 M HN 0.070 nan 8.290 nan 0.000 0.483 275 D N 4.945 125.225 120.400 -0.200 0.000 2.453 275 D HA 0.147 4.789 4.640 0.004 0.000 0.223 275 D C -1.259 175.018 176.300 -0.038 0.000 1.183 275 D CA 0.135 54.133 54.000 -0.004 0.000 0.933 275 D CB -0.265 40.559 40.800 0.041 0.000 1.038 275 D HN 0.527 nan 8.370 nan 0.000 0.513 276 Y N 1.958 122.324 120.300 0.110 0.000 2.411 276 Y HA 0.473 5.026 4.550 0.004 0.000 0.333 276 Y C 1.482 177.487 175.900 0.176 0.000 1.186 276 Y CA 0.512 58.675 58.100 0.105 0.000 1.381 276 Y CB 1.486 39.973 38.460 0.044 0.000 1.273 276 Y HN 0.463 nan 8.280 nan 0.000 0.546 277 G N 2.274 111.166 108.800 0.153 0.000 2.490 277 G HA2 0.204 4.166 3.960 0.004 0.000 0.308 277 G HA3 0.204 4.166 3.960 0.004 0.000 0.308 277 G C -2.617 172.035 174.900 -0.413 0.000 1.286 277 G CA -1.039 43.830 45.100 -0.386 0.000 0.825 277 G HN 0.233 nan 8.290 nan 0.000 0.479 278 P HA -0.020 nan 4.420 nan 0.000 0.218 278 P C 0.783 177.885 177.300 -0.331 0.000 1.146 278 P CA 2.032 64.695 63.100 -0.728 0.000 0.820 278 P CB 0.134 31.073 31.700 -1.270 0.000 0.778 279 S N -3.352 112.200 115.700 -0.246 0.000 2.595 279 S HA 0.672 5.144 4.470 0.004 0.000 0.281 279 S C -0.723 173.848 174.600 -0.049 0.000 1.117 279 S CA -0.649 57.508 58.200 -0.071 0.000 0.873 279 S CB 1.921 65.106 63.200 -0.024 0.000 1.108 279 S HN -0.223 nan 8.310 nan 0.000 0.477 280 S N 0.418 116.103 115.700 -0.024 0.000 2.594 280 S HA 0.826 5.298 4.470 0.004 0.000 0.296 280 S C -0.095 174.436 174.600 -0.115 0.000 1.124 280 S CA -0.693 57.458 58.200 -0.081 0.000 1.011 280 S CB 1.507 64.628 63.200 -0.131 0.000 1.016 280 S HN 1.182 nan 8.310 nan 0.000 0.485 281 G N 0.763 109.491 108.800 -0.119 0.000 2.498 281 G HA2 0.729 4.691 3.960 0.004 0.000 0.312 281 G HA3 0.729 4.691 3.960 0.004 0.000 0.312 281 G C -1.013 173.796 174.900 -0.152 0.000 1.230 281 G CA -0.617 44.411 45.100 -0.119 0.000 0.968 281 G HN 0.649 nan 8.290 nan 0.000 0.481 282 S N -0.978 114.634 115.700 -0.147 0.000 2.618 282 S HA 0.599 5.071 4.470 0.004 0.000 0.277 282 S C 1.295 175.821 174.600 -0.123 0.000 1.138 282 S CA 0.428 58.536 58.200 -0.153 0.000 0.844 282 S CB 1.523 64.612 63.200 -0.185 0.000 1.127 282 S HN 1.433 nan 8.310 nan 0.000 0.474 283 A N 2.037 124.788 122.820 -0.115 0.000 1.978 283 A HA 0.407 4.730 4.320 0.004 0.000 0.220 283 A C 1.682 179.217 177.584 -0.082 0.000 1.170 283 A CA 2.135 54.116 52.037 -0.092 0.000 0.636 283 A CB -1.707 17.243 19.000 -0.083 0.000 0.810 283 A HN 2.318 nan 8.150 nan 0.000 0.448 284 G N -2.005 106.738 108.800 -0.095 0.000 2.662 284 G HA2 -0.262 3.700 3.960 0.004 0.000 0.236 284 G HA3 -0.262 3.700 3.960 0.004 0.000 0.236 284 G C 1.111 175.919 174.900 -0.152 0.000 1.212 284 G CA 0.687 45.756 45.100 -0.050 0.000 0.968 284 G HN 0.835 nan 8.290 nan 0.000 0.576 285 S N 0.666 116.323 115.700 -0.072 0.000 2.426 285 S HA -0.305 4.168 4.470 0.004 0.000 0.253 285 S C 2.799 177.275 174.600 -0.207 0.000 1.104 285 S CA 4.131 62.224 58.200 -0.177 0.000 1.158 285 S CB -0.874 62.321 63.200 -0.009 0.000 1.043 285 S HN 2.060 nan 8.310 nan 0.000 0.443 286 S N 1.459 117.086 115.700 -0.123 0.000 2.419 286 S HA -0.045 4.427 4.470 0.004 0.000 0.233 286 S C 1.796 176.323 174.600 -0.122 0.000 1.016 286 S CA 0.606 58.747 58.200 -0.098 0.000 0.974 286 S CB -0.228 62.938 63.200 -0.058 0.000 0.786 286 S HN 0.345 nan 8.310 nan 0.000 0.492 287 R N 0.700 121.102 120.500 -0.163 0.000 2.090 287 R HA 0.251 4.593 4.340 0.004 0.000 0.219 287 R C 2.454 178.614 176.300 -0.234 0.000 1.100 287 R CA 1.020 57.008 56.100 -0.186 0.000 0.991 287 R CB -1.412 28.759 30.300 -0.215 0.000 0.893 287 R HN 0.422 nan 8.270 nan 0.000 0.443 288 V N 2.644 122.371 119.914 -0.312 0.000 2.287 288 V HA -0.320 3.802 4.120 0.004 0.000 0.248 288 V C 2.620 178.526 176.094 -0.314 0.000 1.053 288 V CA 2.413 64.474 62.300 -0.399 0.000 1.027 288 V CB -0.648 30.717 31.823 -0.764 0.000 0.646 288 V HN 0.393 nan 8.190 nan 0.000 0.447 289 Q N 0.934 120.571 119.800 -0.272 0.000 2.119 289 Q HA -0.213 4.129 4.340 0.004 0.000 0.201 289 Q C 2.186 178.129 176.000 -0.096 0.000 0.972 289 Q CA 2.066 57.766 55.803 -0.171 0.000 0.847 289 Q CB -0.606 28.059 28.738 -0.122 0.000 0.903 289 Q HN 0.558 nan 8.270 nan 0.000 0.433 290 R N 0.079 120.523 120.500 -0.093 0.000 2.115 290 R HA 0.057 4.399 4.340 0.004 0.000 0.226 290 R C 2.047 178.311 176.300 -0.060 0.000 1.100 290 R CA 1.098 57.167 56.100 -0.053 0.000 0.980 290 R CB -0.368 29.907 30.300 -0.043 0.000 0.875 290 R HN 0.399 nan 8.270 nan 0.000 0.445 291 A N 1.108 123.862 122.820 -0.110 0.000 1.855 291 A HA -0.092 4.230 4.320 0.004 0.000 0.215 291 A C 2.120 179.711 177.584 0.011 0.000 1.191 291 A CA 0.969 52.935 52.037 -0.117 0.000 0.613 291 A CB -0.618 18.294 19.000 -0.146 0.000 0.829 291 A HN 0.323 nan 8.150 nan 0.000 0.442 292 L N -0.749 120.491 121.223 0.029 0.000 2.081 292 L HA -0.268 4.075 4.340 0.004 0.000 0.212 292 L C 2.595 179.591 176.870 0.210 0.000 1.080 292 L CA 1.887 56.765 54.840 0.063 0.000 0.754 292 L CB -0.317 41.614 42.059 -0.213 0.000 0.893 292 L HN 0.406 nan 8.230 nan 0.000 0.433 293 K N -0.652 119.824 120.400 0.127 0.000 2.063 293 K HA -0.048 4.274 4.320 0.004 0.000 0.204 293 K C 2.027 178.692 176.600 0.108 0.000 1.039 293 K CA 0.845 57.222 56.287 0.150 0.000 0.957 293 K CB -0.012 32.545 32.500 0.096 0.000 0.764 293 K HN 0.232 nan 8.250 nan 0.000 0.447 294 E N 0.807 121.034 120.200 0.045 0.000 2.072 294 E HA -0.124 4.229 4.350 0.004 0.000 0.190 294 E C 1.619 178.200 176.600 -0.031 0.000 0.982 294 E CA 1.287 57.698 56.400 0.018 0.000 0.803 294 E CB -0.004 29.704 29.700 0.014 0.000 0.755 294 E HN 0.267 nan 8.360 nan 0.000 0.453 295 N N -0.254 118.365 118.700 -0.135 0.000 2.278 295 N HA 0.003 4.745 4.740 0.004 0.000 0.181 295 N C 1.007 176.286 175.510 -0.386 0.000 1.023 295 N CA 0.709 53.544 53.050 -0.357 0.000 0.862 295 N CB 0.055 38.117 38.487 -0.708 0.000 1.003 295 N HN 0.028 nan 8.380 nan 0.000 0.431 296 F N -0.202 119.818 119.950 0.117 0.000 2.693 296 F HA 0.350 4.879 4.527 0.004 0.000 0.303 296 F C 1.441 177.374 175.800 0.222 0.000 1.097 296 F CA -0.225 57.888 58.000 0.187 0.000 1.330 296 F CB 0.305 39.432 39.000 0.213 0.000 1.067 296 F HN 0.050 nan 8.300 nan 0.000 0.565 297 G N -0.206 108.778 108.800 0.307 0.000 2.160 297 G HA2 -0.338 3.624 3.960 0.004 0.000 0.251 297 G HA3 -0.338 3.624 3.960 0.004 0.000 0.251 297 G C 0.019 175.156 174.900 0.395 0.000 1.008 297 G CA -0.310 44.959 45.100 0.283 0.000 0.724 297 G HN 0.276 nan 8.290 nan 0.000 0.514 298 Y N 0.218 120.678 120.300 0.268 0.000 2.296 298 Y HA 0.364 4.917 4.550 0.004 0.000 0.343 298 Y C 1.244 177.199 175.900 0.090 0.000 1.292 298 Y CA -0.652 57.575 58.100 0.210 0.000 1.490 298 Y CB 0.294 38.835 38.460 0.135 0.000 1.359 298 Y HN 0.216 nan 8.280 nan 0.000 0.599 299 N N 1.126 119.892 118.700 0.109 0.000 2.395 299 N HA -0.119 4.624 4.740 0.004 0.000 0.246 299 N C 0.701 176.260 175.510 0.082 0.000 1.246 299 N CA 0.137 53.214 53.050 0.045 0.000 0.879 299 N CB 0.787 39.266 38.487 -0.015 0.000 1.098 299 N HN 0.554 nan 8.380 nan 0.000 0.444 300 Q N 1.057 120.890 119.800 0.055 0.000 2.364 300 Q HA -0.091 4.251 4.340 0.004 0.000 0.209 300 Q C 1.662 177.706 176.000 0.074 0.000 0.977 300 Q CA 0.968 56.806 55.803 0.058 0.000 0.885 300 Q CB -0.416 28.342 28.738 0.034 0.000 0.941 300 Q HN 0.737 nan 8.270 nan 0.000 0.464 301 S N -0.972 114.774 115.700 0.077 0.000 2.447 301 S HA -0.022 4.450 4.470 0.004 0.000 0.233 301 S C 1.100 175.822 174.600 0.204 0.000 1.006 301 S CA -0.041 58.232 58.200 0.123 0.000 0.957 301 S CB -0.313 62.937 63.200 0.084 0.000 0.773 301 S HN 0.047 nan 8.310 nan 0.000 0.507 302 V N 5.529 125.519 119.914 0.128 0.000 2.458 302 V HA 0.186 4.308 4.120 0.004 0.000 0.287 302 V C 0.514 176.677 176.094 0.115 0.000 1.009 302 V CA 0.325 62.671 62.300 0.076 0.000 1.091 302 V CB -1.087 30.770 31.823 0.057 0.000 0.960 302 V HN 0.729 nan 8.190 nan 0.000 0.476 303 H N 3.421 122.479 119.070 -0.020 0.000 2.981 303 H HA 0.482 5.040 4.556 0.004 0.000 0.327 303 H C -1.067 174.247 175.328 -0.023 0.000 1.342 303 H CA -1.073 54.965 56.048 -0.017 0.000 1.123 303 H CB 1.827 31.593 29.762 0.007 0.000 1.851 303 H HN 0.514 nan 8.280 nan 0.000 0.531 304 Q N 1.497 121.329 119.800 0.054 0.000 2.222 304 Q HA 0.599 4.941 4.340 0.004 0.000 0.252 304 Q C -0.630 175.452 176.000 0.136 0.000 0.926 304 Q CA -0.912 54.890 55.803 -0.002 0.000 0.899 304 Q CB 1.261 30.006 28.738 0.011 0.000 1.250 304 Q HN 0.619 nan 8.270 nan 0.000 0.441 305 I N 0.329 120.962 120.570 0.104 0.000 2.647 305 I HA 0.549 4.722 4.170 0.004 0.000 0.295 305 I C -1.273 175.041 176.117 0.328 0.000 1.078 305 I CA -1.040 60.434 61.300 0.291 0.000 1.048 305 I CB 2.299 40.447 38.000 0.246 0.000 1.239 305 I HN 0.450 nan 8.210 nan 0.000 0.421 306 N N 4.062 122.972 118.700 0.350 0.000 2.392 306 N HA 0.220 4.963 4.740 0.004 0.000 0.283 306 N C 0.540 175.971 175.510 -0.132 0.000 1.003 306 N CA -0.678 52.443 53.050 0.118 0.000 0.892 306 N CB 2.408 40.929 38.487 0.057 0.000 1.193 306 N HN 0.679 nan 8.380 nan 0.000 0.487 307 R N 2.789 122.805 120.500 -0.807 0.000 2.153 307 R HA -0.156 4.187 4.340 0.004 0.000 0.252 307 R C 1.659 177.562 176.300 -0.662 0.000 1.158 307 R CA 2.151 57.291 56.100 -1.599 0.000 0.975 307 R CB -0.874 28.687 30.300 -1.232 0.000 0.871 307 R HN 0.729 nan 8.270 nan 0.000 0.450 308 G N -1.099 107.500 108.800 -0.335 0.000 2.776 308 G HA2 -0.123 3.839 3.960 0.004 0.000 0.209 308 G HA3 -0.123 3.839 3.960 0.004 0.000 0.209 308 G C 0.422 175.279 174.900 -0.072 0.000 1.145 308 G CA 0.564 45.556 45.100 -0.180 0.000 0.791 308 G HN 0.338 nan 8.290 nan 0.000 0.530 309 D N -0.555 119.861 120.400 0.027 0.000 2.349 309 D HA 0.198 4.840 4.640 0.004 0.000 0.214 309 D C -0.200 175.986 176.300 -0.190 0.000 1.063 309 D CA 0.095 54.055 54.000 -0.066 0.000 0.847 309 D CB 0.375 41.112 40.800 -0.105 0.000 0.933 309 D HN 0.222 nan 8.370 nan 0.000 0.513 310 F N 0.230 120.158 119.950 -0.037 0.000 2.611 310 F HA 0.300 4.829 4.527 0.004 0.000 0.324 310 F C 0.633 176.445 175.800 0.019 0.000 1.061 310 F CA -1.400 56.632 58.000 0.054 0.000 0.954 310 F CB 1.158 40.304 39.000 0.244 0.000 1.301 310 F HN -0.375 nan 8.300 nan 0.000 0.482 311 S N 0.227 116.105 115.700 0.296 0.000 2.562 311 S HA 0.277 4.749 4.470 0.004 0.000 0.275 311 S C 0.973 175.719 174.600 0.243 0.000 1.281 311 S CA -0.786 57.526 58.200 0.187 0.000 1.045 311 S CB 1.567 64.855 63.200 0.147 0.000 0.962 311 S HN 0.791 nan 8.310 nan 0.000 0.503 312 K N 1.104 121.608 120.400 0.174 0.000 2.077 312 K HA -0.287 4.035 4.320 0.004 0.000 0.213 312 K C 1.912 178.667 176.600 0.259 0.000 1.051 312 K CA 2.216 58.630 56.287 0.213 0.000 0.929 312 K CB -0.261 32.332 32.500 0.154 0.000 0.715 312 K HN 0.674 nan 8.250 nan 0.000 0.451 313 Q N 0.591 120.513 119.800 0.203 0.000 2.079 313 Q HA -0.124 4.218 4.340 0.004 0.000 0.200 313 Q C 1.732 177.856 176.000 0.206 0.000 0.974 313 Q CA 1.728 57.641 55.803 0.184 0.000 0.840 313 Q CB -0.175 28.646 28.738 0.138 0.000 0.898 313 Q HN 0.345 nan 8.270 nan 0.000 0.430 314 D N -0.801 119.752 120.400 0.255 0.000 2.178 314 D HA -0.147 4.495 4.640 0.004 0.000 0.202 314 D C 1.207 177.680 176.300 0.289 0.000 0.974 314 D CA 0.572 54.759 54.000 0.313 0.000 0.841 314 D CB -0.251 40.806 40.800 0.428 0.000 0.953 314 D HN 0.372 nan 8.370 nan 0.000 0.478 315 W N 1.717 123.048 121.300 0.052 0.000 2.379 315 W HA -0.147 4.516 4.660 0.004 0.000 0.307 315 W C 1.629 178.075 176.519 -0.122 0.000 1.200 315 W CA 1.001 58.230 57.345 -0.194 0.000 1.297 315 W CB 0.103 29.521 29.460 -0.070 0.000 1.140 315 W HN 0.000 nan 8.180 nan 0.000 0.507 316 E N 0.543 120.814 120.200 0.118 0.000 2.077 316 E HA -0.205 4.147 4.350 0.004 0.000 0.193 316 E C 2.350 178.949 176.600 -0.001 0.000 0.989 316 E CA 1.314 57.749 56.400 0.058 0.000 0.800 316 E CB -0.554 29.295 29.700 0.249 0.000 0.746 316 E HN 0.254 nan 8.360 nan 0.000 0.452 317 A N 1.566 124.408 122.820 0.037 0.000 1.940 317 A HA -0.251 4.071 4.320 0.004 0.000 0.219 317 A C 2.143 179.698 177.584 -0.049 0.000 1.176 317 A CA 1.316 53.371 52.037 0.031 0.000 0.631 317 A CB -0.336 18.709 19.000 0.075 0.000 0.814 317 A HN 0.144 nan 8.150 nan 0.000 0.446 318 Q N -0.452 119.249 119.800 -0.166 0.000 2.079 318 Q HA -0.101 4.241 4.340 0.004 0.000 0.200 318 Q C 2.181 178.001 176.000 -0.301 0.000 0.974 318 Q CA 1.513 57.157 55.803 -0.265 0.000 0.840 318 Q CB -0.318 28.107 28.738 -0.522 0.000 0.898 318 Q HN 0.803 nan 8.270 nan 0.000 0.430 319 I N 0.941 121.272 120.570 -0.399 0.000 2.286 319 I HA -0.224 3.948 4.170 0.004 0.000 0.245 319 I C 1.667 177.692 176.117 -0.153 0.000 1.104 319 I CA 0.859 61.933 61.300 -0.376 0.000 1.397 319 I CB -0.325 37.299 38.000 -0.627 0.000 1.072 319 I HN 0.053 nan 8.210 nan 0.000 0.417 320 D N 1.280 121.665 120.400 -0.025 0.000 2.123 320 D HA -0.227 4.415 4.640 0.004 0.000 0.196 320 D C 2.046 178.360 176.300 0.023 0.000 0.992 320 D CA 1.258 55.308 54.000 0.083 0.000 0.833 320 D CB -0.256 40.612 40.800 0.113 0.000 0.954 320 D HN 0.300 nan 8.370 nan 0.000 0.455 321 K N 0.803 121.195 120.400 -0.013 0.000 2.063 321 K HA -0.170 4.152 4.320 0.004 0.000 0.208 321 K C 1.832 178.421 176.600 -0.019 0.000 1.048 321 K CA 1.095 57.376 56.287 -0.009 0.000 0.928 321 K CB 0.192 32.684 32.500 -0.013 0.000 0.713 321 K HN -0.057 nan 8.250 nan 0.000 0.442 322 E N 0.957 121.123 120.200 -0.057 0.000 2.051 322 E HA -0.187 4.165 4.350 0.004 0.000 0.192 322 E C 2.150 178.729 176.600 -0.035 0.000 0.991 322 E CA 1.117 57.482 56.400 -0.059 0.000 0.799 322 E CB -0.204 29.427 29.700 -0.116 0.000 0.748 322 E HN 0.406 nan 8.360 nan 0.000 0.449 323 L N 1.279 122.484 121.223 -0.030 0.000 2.141 323 L HA -0.132 4.210 4.340 0.004 0.000 0.209 323 L C 2.634 179.513 176.870 0.014 0.000 1.094 323 L CA 1.249 56.083 54.840 -0.009 0.000 0.763 323 L CB -0.601 41.477 42.059 0.032 0.000 0.908 323 L HN 0.128 nan 8.230 nan 0.000 0.437 324 S N -0.373 115.340 115.700 0.022 0.000 2.469 324 S HA -0.210 4.262 4.470 0.004 0.000 0.238 324 S C 1.523 176.140 174.600 0.028 0.000 0.998 324 S CA 0.908 59.125 58.200 0.029 0.000 0.957 324 S CB -0.193 63.024 63.200 0.028 0.000 0.764 324 S HN 0.575 nan 8.310 nan 0.000 0.514 325 Q N 0.774 120.590 119.800 0.026 0.000 2.188 325 Q HA 0.281 4.624 4.340 0.004 0.000 0.212 325 Q C -0.683 175.356 176.000 0.066 0.000 0.846 325 Q CA -0.430 55.396 55.803 0.038 0.000 0.989 325 Q CB 0.139 28.895 28.738 0.030 0.000 1.114 325 Q HN 0.470 nan 8.270 nan 0.000 0.488 326 N N 2.343 121.078 118.700 0.059 0.000 2.696 326 N HA -0.182 4.560 4.740 0.004 0.000 0.256 326 N C -1.107 174.488 175.510 0.141 0.000 1.031 326 N CA 1.038 54.146 53.050 0.097 0.000 0.730 326 N CB -1.023 37.570 38.487 0.177 0.000 0.894 326 N HN 0.512 nan 8.380 nan 0.000 0.544 327 Q N -0.658 119.159 119.800 0.029 0.000 2.533 327 Q HA 0.339 4.682 4.340 0.004 0.000 0.251 327 Q C -2.574 173.366 176.000 -0.100 0.000 0.966 327 Q CA -1.430 54.414 55.803 0.069 0.000 0.714 327 Q CB 2.137 30.929 28.738 0.090 0.000 1.284 327 Q HN 0.067 nan 8.270 nan 0.000 0.478 328 P HA -0.036 nan 4.420 nan 0.000 0.270 328 P C -0.795 176.404 177.300 -0.168 0.000 1.227 328 P CA -0.098 62.826 63.100 -0.293 0.000 0.788 328 P CB 0.689 32.129 31.700 -0.433 0.000 0.926 329 V N 2.169 121.971 119.914 -0.187 0.000 2.487 329 V HA 0.217 4.339 4.120 0.004 0.000 0.298 329 V C -0.559 175.440 176.094 -0.158 0.000 1.028 329 V CA -0.658 61.546 62.300 -0.161 0.000 0.860 329 V CB 1.080 32.783 31.823 -0.200 0.000 0.991 329 V HN 0.398 nan 8.190 nan 0.000 0.427 330 Y N 5.711 125.877 120.300 -0.224 0.000 2.359 330 Y HA 0.475 5.027 4.550 0.003 0.000 0.330 330 Y C -0.883 174.863 175.900 -0.255 0.000 1.143 330 Y CA 0.127 58.080 58.100 -0.244 0.000 1.318 330 Y CB 0.502 38.824 38.460 -0.230 0.000 1.234 330 Y HN 0.644 nan 8.280 nan 0.000 0.522 331 Y N 5.295 124.890 120.300 -1.175 0.000 2.571 331 Y HA 0.409 4.961 4.550 0.004 0.000 0.341 331 Y C -1.236 173.892 175.900 -1.286 0.000 1.076 331 Y CA -0.726 56.779 58.100 -0.992 0.000 1.029 331 Y CB 1.608 39.452 38.460 -1.027 0.000 1.308 331 Y HN 0.721 nan 8.280 nan 0.000 0.461 332 Q N 2.391 121.818 119.800 -0.622 0.000 2.687 332 Q HA 0.696 5.038 4.340 0.004 0.000 0.295 332 Q C -1.957 174.036 176.000 -0.012 0.000 0.920 332 Q CA -1.197 54.400 55.803 -0.344 0.000 0.766 332 Q CB 2.034 30.642 28.738 -0.217 0.000 1.467 332 Q HN 0.924 nan 8.270 nan 0.000 0.415 333 G N 0.596 109.519 108.800 0.204 0.000 2.513 333 G HA2 0.552 4.514 3.960 0.004 0.000 0.317 333 G HA3 0.552 4.514 3.960 0.004 0.000 0.317 333 G C -0.914 174.157 174.900 0.286 0.000 1.277 333 G CA -0.627 44.652 45.100 0.298 0.000 0.955 333 G HN 0.392 nan 8.290 nan 0.000 0.484 334 V N 1.360 121.400 119.914 0.211 0.000 2.509 334 V HA 0.810 4.933 4.120 0.004 0.000 0.284 334 V C 0.940 177.086 176.094 0.087 0.000 1.047 334 V CA 0.241 62.597 62.300 0.093 0.000 0.952 334 V CB 0.952 32.769 31.823 -0.010 0.000 0.988 334 V HN 1.004 nan 8.190 nan 0.000 0.469 335 G N 2.707 111.525 108.800 0.029 0.000 2.949 335 G HA2 0.520 4.482 3.960 0.004 0.000 0.285 335 G HA3 0.520 4.482 3.960 0.004 0.000 0.285 335 G C 0.017 174.887 174.900 -0.050 0.000 1.395 335 G CA -0.557 44.599 45.100 0.094 0.000 0.901 335 G HN 0.516 nan 8.290 nan 0.000 0.519 336 K N -0.443 119.955 120.400 -0.004 0.000 1.965 336 K HA -0.122 4.200 4.320 0.004 0.000 0.218 336 K C 2.580 179.152 176.600 -0.046 0.000 1.048 336 K CA 2.134 58.403 56.287 -0.030 0.000 0.960 336 K CB -0.903 31.600 32.500 0.006 0.000 0.732 336 K HN 0.581 nan 8.250 nan 0.000 0.444 337 V N -1.950 117.951 119.914 -0.022 0.000 3.207 337 V HA 0.054 4.176 4.120 0.004 0.000 0.273 337 V C 0.909 176.929 176.094 -0.123 0.000 1.182 337 V CA 1.017 63.292 62.300 -0.042 0.000 1.186 337 V CB -1.816 30.011 31.823 0.006 0.000 0.801 337 V HN 0.480 nan 8.190 nan 0.000 0.548 338 G N -1.342 107.348 108.800 -0.183 0.000 2.362 338 G HA2 0.318 4.280 3.960 0.004 0.000 0.517 338 G HA3 0.318 4.280 3.960 0.004 0.000 0.517 338 G C -0.087 174.622 174.900 -0.319 0.000 1.256 338 G CA -0.366 44.610 45.100 -0.207 0.000 1.027 338 G HN 1.377 nan 8.290 nan 0.000 0.491 339 G N -0.510 108.163 108.800 -0.211 0.000 2.349 339 G HA2 0.522 4.484 3.960 0.004 0.000 0.281 339 G HA3 0.522 4.484 3.960 0.004 0.000 0.281 339 G C -0.044 174.762 174.900 -0.156 0.000 1.182 339 G CA -0.303 44.707 45.100 -0.150 0.000 0.899 339 G HN 0.704 nan 8.290 nan 0.000 0.455 340 H N 2.361 121.472 119.070 0.069 0.000 2.855 340 H HA 0.338 4.897 4.556 0.004 0.000 0.238 340 H C 0.953 176.354 175.328 0.122 0.000 1.847 340 H CA 0.020 56.144 56.048 0.127 0.000 1.368 340 H CB 0.085 29.967 29.762 0.199 0.000 1.758 340 H HN 0.587 nan 8.280 nan 0.000 0.546 341 A N 2.370 125.223 122.820 0.054 0.000 2.296 341 A HA 0.635 4.958 4.320 0.004 0.000 0.264 341 A C -0.141 177.384 177.584 -0.098 0.000 1.097 341 A CA -0.160 51.734 52.037 -0.237 0.000 0.811 341 A CB 0.387 19.150 19.000 -0.394 0.000 1.072 341 A HN 0.567 nan 8.150 nan 0.000 0.495 342 F N -2.853 116.815 119.950 -0.469 0.000 3.194 342 F HA 0.610 5.139 4.527 0.003 0.000 0.327 342 F C -1.322 174.135 175.800 -0.572 0.000 1.141 342 F CA -1.286 56.401 58.000 -0.521 0.000 0.862 342 F CB 0.772 39.348 39.000 -0.707 0.000 1.447 342 F HN 0.390 nan 8.300 nan 0.000 0.479 343 V N 2.029 121.777 119.914 -0.276 0.000 2.604 343 V HA 0.525 4.647 4.120 0.004 0.000 0.305 343 V C -0.466 175.436 176.094 -0.319 0.000 1.043 343 V CA -0.696 61.409 62.300 -0.326 0.000 0.888 343 V CB 1.763 33.410 31.823 -0.294 0.000 0.995 343 V HN 0.665 nan 8.190 nan 0.000 0.429 344 I N 4.624 125.014 120.570 -0.300 0.000 2.330 344 I HA 0.411 4.584 4.170 0.004 0.000 0.289 344 I C -0.220 175.770 176.117 -0.212 0.000 1.001 344 I CA -0.070 61.068 61.300 -0.271 0.000 1.193 344 I CB 1.635 39.451 38.000 -0.308 0.000 1.345 344 I HN 0.868 nan 8.210 nan 0.000 0.461 345 D N 4.439 124.747 120.400 -0.153 0.000 2.620 345 D HA 0.308 4.951 4.640 0.004 0.000 0.260 345 D C -0.020 176.265 176.300 -0.024 0.000 1.367 345 D CA -0.198 53.721 54.000 -0.135 0.000 0.805 345 D CB 0.931 41.605 40.800 -0.209 0.000 1.096 345 D HN 0.590 nan 8.370 nan 0.000 0.488 346 G N -0.771 108.076 108.800 0.079 0.000 2.488 346 G HA2 0.677 4.639 3.960 0.004 0.000 0.301 346 G HA3 0.677 4.639 3.960 0.004 0.000 0.301 346 G C -1.955 173.124 174.900 0.300 0.000 1.339 346 G CA -0.273 44.918 45.100 0.152 0.000 0.803 346 G HN 0.613 nan 8.290 nan 0.000 0.482 347 A N -0.322 122.707 122.820 0.349 0.000 2.555 347 A HA 0.603 4.926 4.320 0.004 0.000 0.297 347 A C -0.168 177.580 177.584 0.274 0.000 1.060 347 A CA 0.376 52.617 52.037 0.340 0.000 0.710 347 A CB 1.485 20.564 19.000 0.132 0.000 1.282 347 A HN 1.076 nan 8.150 nan 0.000 0.399 348 D N 1.058 121.560 120.400 0.170 0.000 2.363 348 D HA 0.249 4.892 4.640 0.004 0.000 0.226 348 D C 1.312 177.590 176.300 -0.037 0.000 1.020 348 D CA 1.172 55.092 54.000 -0.134 0.000 0.892 348 D CB -0.040 40.521 40.800 -0.398 0.000 0.900 348 D HN 1.845 nan 8.370 nan 0.000 0.531 349 G N 1.324 110.130 108.800 0.010 0.000 2.328 349 G HA2 -0.408 3.554 3.960 0.004 0.000 0.256 349 G HA3 -0.408 3.554 3.960 0.004 0.000 0.256 349 G C 1.038 175.956 174.900 0.031 0.000 1.014 349 G CA 0.241 45.347 45.100 0.010 0.000 0.620 349 G HN 0.481 nan 8.290 nan 0.000 0.530 350 R N 0.409 120.951 120.500 0.071 0.000 2.978 350 R HA 0.400 4.742 4.340 0.004 0.000 0.298 350 R C 0.836 177.314 176.300 0.297 0.000 1.296 350 R CA 0.304 56.493 56.100 0.149 0.000 1.181 350 R CB -0.524 29.843 30.300 0.113 0.000 1.348 350 R HN 0.525 nan 8.270 nan 0.000 0.585 351 N N -0.445 118.327 118.700 0.119 0.000 2.818 351 N HA -0.190 4.552 4.740 0.004 0.000 0.250 351 N C -1.357 174.045 175.510 -0.179 0.000 1.108 351 N CA 0.545 53.573 53.050 -0.038 0.000 0.745 351 N CB -0.690 37.798 38.487 0.002 0.000 1.104 351 N HN 0.139 nan 8.380 nan 0.000 0.557 352 F N 0.163 120.043 119.950 -0.118 0.000 2.495 352 F HA 0.521 5.050 4.527 0.004 0.000 0.327 352 F C 0.150 175.945 175.800 -0.007 0.000 1.103 352 F CA -0.563 57.468 58.000 0.052 0.000 0.949 352 F CB 0.914 40.065 39.000 0.251 0.000 1.142 352 F HN -0.135 nan 8.300 nan 0.000 0.457 353 Y N 1.360 121.907 120.300 0.413 0.000 2.420 353 Y HA 0.292 4.844 4.550 0.003 0.000 0.334 353 Y C 0.140 176.138 175.900 0.164 0.000 1.094 353 Y CA -0.736 57.523 58.100 0.266 0.000 1.126 353 Y CB 1.264 39.773 38.460 0.082 0.000 1.217 353 Y HN 0.484 nan 8.280 nan 0.000 0.462 354 H N 2.754 121.823 119.070 -0.002 0.000 2.562 354 H HA 0.513 5.071 4.556 0.004 0.000 0.314 354 H C -1.310 173.844 175.328 -0.291 0.000 1.079 354 H CA -0.325 55.463 56.048 -0.434 0.000 1.349 354 H CB 0.970 30.307 29.762 -0.709 0.000 1.432 354 H HN 0.448 nan 8.280 nan 0.000 0.479 355 V N 5.350 124.727 119.914 -0.896 0.000 2.815 355 V HA 0.160 4.282 4.120 0.004 0.000 0.314 355 V C 0.117 175.526 176.094 -1.142 0.000 1.064 355 V CA -0.938 60.737 62.300 -1.043 0.000 0.952 355 V CB 1.896 32.800 31.823 -1.531 0.000 1.020 355 V HN 0.769 nan 8.190 nan 0.000 0.439 356 N N 2.167 120.301 118.700 -0.943 0.000 2.531 356 N HA 0.221 4.963 4.740 0.004 0.000 0.268 356 N C -0.447 174.705 175.510 -0.598 0.000 1.023 356 N CA -0.484 52.223 53.050 -0.572 0.000 0.896 356 N CB 1.325 39.604 38.487 -0.348 0.000 1.233 356 N HN 0.684 nan 8.380 nan 0.000 0.512 357 W N 2.484 123.672 121.300 -0.187 0.000 3.204 357 W HA 0.300 4.963 4.660 0.004 0.000 0.249 357 W C 1.550 177.869 176.519 -0.333 0.000 1.322 357 W CA -0.049 57.193 57.345 -0.173 0.000 1.593 357 W CB -0.088 29.380 29.460 0.013 0.000 1.122 357 W HN 0.762 nan 8.180 nan 0.000 0.710 358 G N 0.190 108.889 108.800 -0.167 0.000 2.359 358 G HA2 -0.315 3.648 3.960 0.004 0.000 0.298 358 G HA3 -0.315 3.648 3.960 0.004 0.000 0.298 358 G C -0.172 174.393 174.900 -0.559 0.000 1.030 358 G CA 0.182 45.082 45.100 -0.334 0.000 1.149 358 G HN 0.613 nan 8.290 nan 0.000 0.512 359 W N -1.309 120.007 121.300 0.027 0.000 1.460 359 W HA 0.426 5.088 4.660 0.004 0.000 0.226 359 W C 1.447 177.986 176.519 0.033 0.000 0.808 359 W CA -0.391 56.961 57.345 0.011 0.000 1.278 359 W CB 0.640 30.102 29.460 0.002 0.000 0.927 359 W HN 1.245 nan 8.180 nan 0.000 0.442 360 G N 0.278 109.216 108.800 0.230 0.000 2.199 360 G HA2 -0.094 3.868 3.960 0.004 0.000 0.254 360 G HA3 -0.094 3.868 3.960 0.004 0.000 0.254 360 G C 0.995 176.013 174.900 0.197 0.000 0.982 360 G CA 0.627 45.861 45.100 0.225 0.000 0.632 360 G HN 1.090 nan 8.290 nan 0.000 0.529 361 G N -2.043 106.895 108.800 0.230 0.000 2.705 361 G HA2 0.182 4.145 3.960 0.004 0.000 0.193 361 G HA3 0.182 4.145 3.960 0.004 0.000 0.193 361 G C 0.862 175.879 174.900 0.194 0.000 1.015 361 G CA 1.004 46.221 45.100 0.196 0.000 0.743 361 G HN 1.953 nan 8.290 nan 0.000 0.476 362 V N 1.514 121.512 119.914 0.140 0.000 2.763 362 V HA 0.434 4.557 4.120 0.004 0.000 0.306 362 V C 1.482 177.580 176.094 0.007 0.000 1.059 362 V CA 2.270 64.591 62.300 0.034 0.000 1.138 362 V CB 1.024 32.801 31.823 -0.076 0.000 0.940 362 V HN 1.524 nan 8.190 nan 0.000 0.489 363 S N 2.234 117.865 115.700 -0.115 0.000 2.769 363 S HA -0.182 4.290 4.470 0.004 0.000 0.264 363 S C 0.243 175.157 174.600 0.523 0.000 1.288 363 S CA 1.301 59.361 58.200 -0.234 0.000 1.378 363 S CB -1.474 61.186 63.200 -0.900 0.000 1.702 363 S HN 1.046 nan 8.310 nan 0.000 0.656 364 D N 0.967 121.717 120.400 0.583 0.000 2.400 364 D HA 0.543 5.185 4.640 0.004 0.000 0.238 364 D C 0.905 177.616 176.300 0.685 0.000 1.157 364 D CA 1.809 56.143 54.000 0.557 0.000 0.889 364 D CB 0.613 41.613 40.800 0.333 0.000 1.199 364 D HN 0.652 nan 8.370 nan 0.000 0.436 365 G N -0.283 108.799 108.800 0.470 0.000 2.356 365 G HA2 0.154 4.116 3.960 0.004 0.000 0.266 365 G HA3 0.154 4.116 3.960 0.004 0.000 0.266 365 G C -1.586 173.340 174.900 0.044 0.000 1.312 365 G CA -1.011 44.283 45.100 0.324 0.000 0.922 365 G HN 0.249 nan 8.290 nan 0.000 0.480 366 F N 0.584 120.402 119.950 -0.221 0.000 2.410 366 F HA 0.811 5.341 4.527 0.003 0.000 0.349 366 F C -0.090 175.520 175.800 -0.316 0.000 1.117 366 F CA -0.249 57.631 58.000 -0.200 0.000 1.104 366 F CB 1.441 40.081 39.000 -0.599 0.000 1.122 366 F HN 0.280 nan 8.300 nan 0.000 0.483 367 F N 1.059 121.252 119.950 0.405 0.000 2.620 367 F HA 0.613 5.142 4.527 0.003 0.000 0.320 367 F C -0.062 175.939 175.800 0.334 0.000 1.069 367 F CA -1.349 56.935 58.000 0.473 0.000 0.953 367 F CB 1.581 40.862 39.000 0.469 0.000 1.322 367 F HN 0.172 nan 8.300 nan 0.000 0.479 368 R N 1.317 122.101 120.500 0.472 0.000 2.368 368 R HA 0.423 4.766 4.340 0.004 0.000 0.302 368 R C 0.782 177.401 176.300 0.532 0.000 1.002 368 R CA -0.577 55.623 56.100 0.167 0.000 0.929 368 R CB 1.098 31.295 30.300 -0.172 0.000 1.073 368 R HN 0.704 nan 8.270 nan 0.000 0.464 369 L N 1.440 122.924 121.223 0.435 0.000 2.349 369 L HA -0.162 4.180 4.340 0.004 0.000 0.220 369 L C 0.110 177.209 176.870 0.382 0.000 1.130 369 L CA 1.167 56.299 54.840 0.487 0.000 0.791 369 L CB -0.719 41.611 42.059 0.451 0.000 0.918 369 L HN 0.747 nan 8.230 nan 0.000 0.444 370 D N -3.987 116.601 120.400 0.313 0.000 2.742 370 D HA 0.238 4.880 4.640 0.004 0.000 0.262 370 D C -0.328 176.002 176.300 0.050 0.000 1.240 370 D CA -0.085 54.045 54.000 0.216 0.000 0.752 370 D CB 1.048 41.913 40.800 0.109 0.000 1.290 370 D HN -0.178 nan 8.370 nan 0.000 0.420 371 A N -0.041 122.762 122.820 -0.030 0.000 2.348 371 A HA 0.306 4.628 4.320 0.004 0.000 0.224 371 A C 0.381 177.895 177.584 -0.116 0.000 1.227 371 A CA -0.140 51.770 52.037 -0.213 0.000 0.885 371 A CB -0.252 18.582 19.000 -0.278 0.000 0.933 371 A HN 0.392 nan 8.150 nan 0.000 0.506 372 L N 1.139 122.348 121.223 -0.022 0.000 2.529 372 L HA 0.027 4.369 4.340 0.004 0.000 0.287 372 L C 0.458 177.361 176.870 0.053 0.000 1.241 372 L CA 0.355 55.204 54.840 0.015 0.000 0.857 372 L CB -0.337 41.744 42.059 0.036 0.000 1.113 372 L HN 0.408 nan 8.230 nan 0.000 0.504 373 N N 3.130 121.877 118.700 0.078 0.000 2.421 373 N HA 0.398 5.140 4.740 0.004 0.000 0.285 373 N C -2.312 173.258 175.510 0.100 0.000 1.027 373 N CA -1.286 51.862 53.050 0.164 0.000 0.918 373 N CB 1.000 39.558 38.487 0.118 0.000 1.152 373 N HN 0.358 nan 8.380 nan 0.000 0.485 386 F N 3.724 123.626 119.950 -0.081 0.000 2.590 386 F HA 0.205 4.734 4.527 0.004 0.000 0.389 386 F C 1.280 177.016 175.800 -0.107 0.000 1.049 386 F CA -0.193 57.738 58.000 -0.116 0.000 1.199 386 F CB 0.888 39.836 39.000 -0.087 0.000 1.058 386 F HN 0.476 nan 8.300 nan 0.000 0.556 387 N N 4.109 122.350 118.700 -0.765 0.000 2.205 387 N HA 0.108 4.850 4.740 0.004 0.000 0.201 387 N C 1.150 176.189 175.510 -0.784 0.000 1.128 387 N CA 0.563 53.246 53.050 -0.611 0.000 0.867 387 N CB 0.203 38.427 38.487 -0.438 0.000 0.996 387 N HN 0.897 nan 8.380 nan 0.000 0.503 388 G N 1.116 108.917 108.800 -1.665 0.000 2.179 388 G HA2 -0.360 3.602 3.960 0.004 0.000 0.257 388 G HA3 -0.360 3.602 3.960 0.004 0.000 0.257 388 G C -0.240 174.637 174.900 -0.038 0.000 1.010 388 G CA 0.310 44.915 45.100 -0.825 0.000 0.736 388 G HN 0.411 nan 8.290 nan 0.000 0.513 389 Y N -2.392 117.690 120.300 -0.364 0.000 3.491 389 Y HA -0.261 4.291 4.550 0.004 0.000 0.215 389 Y C 1.277 177.085 175.900 -0.153 0.000 1.219 389 Y CA 1.006 59.002 58.100 -0.172 0.000 1.485 389 Y CB -2.391 36.039 38.460 -0.049 0.000 1.450 389 Y HN 0.731 nan 8.280 nan 0.000 0.603 390 Q N 0.661 120.403 119.800 -0.096 0.000 2.479 390 Q HA 0.420 4.762 4.340 0.004 0.000 0.267 390 Q C 0.621 176.512 176.000 -0.182 0.000 1.071 390 Q CA 0.790 56.535 55.803 -0.097 0.000 0.935 390 Q CB 0.906 29.608 28.738 -0.061 0.000 1.295 390 Q HN 0.570 nan 8.270 nan 0.000 0.476 391 S N -1.041 114.526 115.700 -0.223 0.000 2.636 391 S HA 0.865 5.337 4.470 0.004 0.000 0.266 391 S C -1.692 172.745 174.600 -0.272 0.000 1.147 391 S CA -0.536 57.596 58.200 -0.114 0.000 0.815 391 S CB 1.435 64.614 63.200 -0.035 0.000 1.119 391 S HN 0.851 nan 8.310 nan 0.000 0.470 392 A N -0.059 122.694 122.820 -0.112 0.000 2.601 392 A HA 0.770 5.092 4.320 0.004 0.000 0.291 392 A C -1.725 175.808 177.584 -0.086 0.000 1.075 392 A CA -0.679 51.247 52.037 -0.185 0.000 0.671 392 A CB 1.340 20.083 19.000 -0.428 0.000 1.277 392 A HN 1.448 nan 8.150 nan 0.000 0.417 393 V N 1.706 121.611 119.914 -0.014 0.000 2.378 393 V HA 0.588 4.711 4.120 0.004 0.000 0.288 393 V C 0.120 176.098 176.094 -0.193 0.000 1.016 393 V CA -0.177 62.032 62.300 -0.152 0.000 0.840 393 V CB 0.995 32.675 31.823 -0.237 0.000 0.994 393 V HN 1.313 nan 8.190 nan 0.000 0.431 394 V N 1.816 121.526 119.914 -0.340 0.000 3.166 394 V HA 1.037 5.160 4.120 0.004 0.000 0.317 394 V C 0.859 176.791 176.094 -0.270 0.000 1.136 394 V CA -0.156 61.961 62.300 -0.307 0.000 1.035 394 V CB 1.353 32.968 31.823 -0.348 0.000 1.110 394 V HN 1.449 nan 8.190 nan 0.000 0.450 395 G N 0.811 109.536 108.800 -0.125 0.000 2.160 395 G HA2 -0.195 3.768 3.960 0.004 0.000 0.244 395 G HA3 -0.195 3.768 3.960 0.004 0.000 0.244 395 G C -0.171 174.730 174.900 0.002 0.000 1.022 395 G CA 0.294 45.383 45.100 -0.019 0.000 0.741 395 G HN 1.063 nan 8.290 nan 0.000 0.508 396 I N 1.063 121.631 120.570 -0.003 0.000 2.347 396 I HA 0.391 4.563 4.170 0.004 0.000 0.294 396 I C 0.669 176.806 176.117 0.034 0.000 1.090 396 I CA 0.270 61.602 61.300 0.054 0.000 1.314 396 I CB 0.333 38.355 38.000 0.037 0.000 1.423 396 I HN 0.426 nan 8.210 nan 0.000 0.503 397 K N 5.863 126.276 120.400 0.023 0.000 2.587 397 K HA 0.607 4.929 4.320 0.004 0.000 0.276 397 K C -3.233 173.151 176.600 -0.360 0.000 0.956 397 K CA -1.748 54.356 56.287 -0.305 0.000 0.857 397 K CB 1.426 33.796 32.500 -0.217 0.000 1.431 397 K HN -0.053 nan 8.250 nan 0.000 0.420 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 62.518 63.100 -0.970 0.000 0.800 398 P CB 0.000 31.011 31.700 -1.149 0.000 0.726