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 1i48_1_B DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.804 175.900 -0.160 0.000 1.272 50 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 50 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 51 A N 0.531 123.275 122.820 -0.128 0.000 2.311 51 A HA 0.561 4.881 4.320 -0.000 0.000 0.334 51 A C 0.793 178.102 177.584 -0.459 0.000 1.139 51 A CA 0.136 51.868 52.037 -0.507 0.000 0.830 51 A CB 0.865 19.439 19.000 -0.709 0.000 1.234 51 A HN 0.736 nan 8.150 nan 0.000 0.483 52 S N -0.249 115.085 115.700 -0.610 0.000 2.501 52 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 52 S C 0.733 175.211 174.600 -0.203 0.000 0.997 52 S CA 1.030 59.042 58.200 -0.314 0.000 0.919 52 S CB -0.504 62.574 63.200 -0.204 0.000 0.778 52 S HN 1.046 nan 8.310 nan 0.000 0.523 53 F N 0.588 120.536 119.950 -0.003 0.000 2.664 53 F HA 0.623 5.150 4.527 -0.000 0.000 0.303 53 F C -0.170 175.631 175.800 0.003 0.000 1.092 53 F CA -1.495 56.502 58.000 -0.005 0.000 1.305 53 F CB -0.477 38.512 39.000 -0.019 0.000 1.054 53 F HN -0.015 nan 8.300 nan 0.000 0.565 54 L N 2.351 123.636 121.223 0.104 0.000 2.377 54 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 54 L C 0.133 177.034 176.870 0.052 0.000 0.991 54 L CA -0.276 54.648 54.840 0.140 0.000 0.851 54 L CB 1.320 43.481 42.059 0.170 0.000 1.218 54 L HN 0.067 nan 8.230 nan 0.000 0.420 55 N N 0.447 119.179 118.700 0.053 0.000 2.646 55 N HA -0.009 4.731 4.740 -0.000 0.000 0.214 55 N C 0.855 176.376 175.510 0.018 0.000 1.042 55 N CA 0.042 53.107 53.050 0.026 0.000 0.925 55 N CB 0.216 38.718 38.487 0.025 0.000 1.383 55 N HN 0.507 nan 8.380 nan 0.000 0.439 56 S N 1.801 117.516 115.700 0.025 0.000 2.552 56 S HA -0.032 4.438 4.470 -0.000 0.000 0.289 56 S C 0.706 175.295 174.600 -0.018 0.000 1.304 56 S CA -0.218 57.990 58.200 0.013 0.000 1.063 56 S CB 0.719 63.937 63.200 0.030 0.000 0.848 56 S HN 0.021 nan 8.310 nan 0.000 0.499 57 D N 4.521 124.900 120.400 -0.034 0.000 2.116 57 D HA -0.065 4.575 4.640 -0.000 0.000 0.193 57 D C 2.126 178.330 176.300 -0.159 0.000 0.998 57 D CA 1.813 55.770 54.000 -0.071 0.000 0.836 57 D CB -1.063 39.704 40.800 -0.055 0.000 0.951 57 D HN 0.802 nan 8.370 nan 0.000 0.449 58 G N 0.450 109.115 108.800 -0.224 0.000 2.553 58 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 58 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 58 G C 1.861 176.462 174.900 -0.498 0.000 1.195 58 G CA 1.634 46.306 45.100 -0.714 0.000 0.779 58 G HN 0.284 nan 8.290 nan 0.000 0.577 59 S N -0.048 115.552 115.700 -0.166 0.000 2.387 59 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 59 S C 2.462 177.078 174.600 0.027 0.000 1.035 59 S CA 1.331 59.537 58.200 0.011 0.000 1.014 59 S CB -0.358 62.892 63.200 0.083 0.000 0.836 59 S HN 0.218 nan 8.310 nan 0.000 0.466 60 V N 1.998 121.883 119.914 -0.049 0.000 2.244 60 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 60 V C 2.650 178.659 176.094 -0.141 0.000 1.042 60 V CA 1.639 63.893 62.300 -0.076 0.000 1.006 60 V CB -1.315 30.458 31.823 -0.084 0.000 0.641 60 V HN 0.554 nan 8.190 nan 0.000 0.446 61 A N -0.751 121.962 122.820 -0.178 0.000 2.148 61 A HA -0.200 4.119 4.320 -0.000 0.000 0.222 61 A C 2.097 179.573 177.584 -0.179 0.000 1.161 61 A CA 1.993 53.922 52.037 -0.181 0.000 0.662 61 A CB -0.589 18.296 19.000 -0.191 0.000 0.799 61 A HN 0.594 nan 8.150 nan 0.000 0.466 62 I N -2.972 117.487 120.570 -0.185 0.000 2.729 62 I HA -0.022 4.148 4.170 -0.000 0.000 0.256 62 I C 1.857 177.770 176.117 -0.340 0.000 1.115 62 I CA 0.860 62.018 61.300 -0.237 0.000 1.446 62 I CB -0.060 37.809 38.000 -0.218 0.000 1.176 62 I HN 0.334 nan 8.210 nan 0.000 0.446 63 H N 0.379 119.402 119.070 -0.080 0.000 2.622 63 H HA 0.397 4.952 4.556 -0.000 0.000 0.269 63 H C 0.825 176.020 175.328 -0.222 0.000 0.977 63 H CA -0.022 55.993 56.048 -0.055 0.000 1.179 63 H CB 0.233 30.036 29.762 0.068 0.000 1.458 63 H HN 0.167 nan 8.280 nan 0.000 0.531 64 A N 1.116 123.755 122.820 -0.302 0.000 2.561 64 A HA 0.363 4.683 4.320 -0.000 0.000 0.251 64 A C 1.523 178.788 177.584 -0.532 0.000 1.062 64 A CA 0.787 52.389 52.037 -0.725 0.000 0.761 64 A CB -0.887 17.837 19.000 -0.461 0.000 0.986 64 A HN 0.698 nan 8.150 nan 0.000 0.510 65 G N 1.910 110.300 108.800 -0.684 0.000 2.198 65 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 65 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 65 G C 0.232 175.164 174.900 0.054 0.000 1.025 65 G CA 0.989 46.047 45.100 -0.070 0.000 0.769 65 G HN 0.887 nan 8.290 nan 0.000 0.507 66 E N -2.119 118.148 120.200 0.110 0.000 3.935 66 E HA 0.158 4.508 4.350 -0.000 0.000 0.244 66 E C 2.034 178.767 176.600 0.222 0.000 1.295 66 E CA -0.111 56.371 56.400 0.135 0.000 1.728 66 E CB -0.073 29.662 29.700 0.059 0.000 1.750 66 E HN 0.073 nan 8.360 nan 0.000 0.721 67 R N 1.693 122.372 120.500 0.299 0.000 2.190 67 R HA -0.194 4.146 4.340 -0.000 0.000 0.255 67 R C 1.962 178.416 176.300 0.256 0.000 1.143 67 R CA 1.786 58.085 56.100 0.332 0.000 0.965 67 R CB -0.798 29.733 30.300 0.384 0.000 0.889 67 R HN 0.212 nan 8.270 nan 0.000 0.448 68 L N -2.396 119.008 121.223 0.300 0.000 2.013 68 L HA 0.193 4.533 4.340 -0.000 0.000 0.204 68 L C 1.409 178.356 176.870 0.129 0.000 1.081 68 L CA 1.047 55.990 54.840 0.172 0.000 0.751 68 L CB -0.475 41.615 42.059 0.052 0.000 0.901 68 L HN 0.415 nan 8.230 nan 0.000 0.440 69 G N -2.035 106.853 108.800 0.146 0.000 2.708 69 G HA2 0.510 4.470 3.960 -0.000 0.000 0.289 69 G HA3 0.510 4.470 3.960 -0.000 0.000 0.289 69 G C -0.346 174.626 174.900 0.120 0.000 1.416 69 G CA -0.475 44.689 45.100 0.107 0.000 0.829 69 G HN -0.036 nan 8.290 nan 0.000 0.480 70 R N -1.179 119.377 120.500 0.094 0.000 2.555 70 R HA 0.277 4.617 4.340 -0.000 0.000 0.312 70 R C 1.399 177.750 176.300 0.085 0.000 0.938 70 R CA 0.708 56.864 56.100 0.093 0.000 1.112 70 R CB 0.873 31.224 30.300 0.084 0.000 1.535 70 R HN 1.394 nan 8.270 nan 0.000 0.525 71 G N 1.521 110.363 108.800 0.071 0.000 2.168 71 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 71 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 71 G C 0.356 175.297 174.900 0.069 0.000 0.997 71 G CA 0.568 45.706 45.100 0.063 0.000 0.708 71 G HN 0.370 nan 8.290 nan 0.000 0.520 72 I N 0.619 121.228 120.570 0.065 0.000 4.219 72 I HA 0.144 4.314 4.170 -0.000 0.000 0.329 72 I C 1.082 177.227 176.117 0.046 0.000 1.427 72 I CA 0.391 61.726 61.300 0.058 0.000 1.151 72 I CB 0.535 38.571 38.000 0.060 0.000 1.369 72 I HN 0.315 nan 8.210 nan 0.000 0.521 73 V N 2.428 122.369 119.914 0.046 0.000 4.207 73 V HA -0.231 3.889 4.120 -0.000 0.000 0.498 73 V C 0.101 176.216 176.094 0.035 0.000 0.914 73 V CA 1.331 63.654 62.300 0.040 0.000 1.956 73 V CB -2.126 29.718 31.823 0.033 0.000 2.233 73 V HN 0.711 nan 8.190 nan 0.000 0.505 74 T N 0.527 115.103 114.554 0.037 0.000 2.886 74 T HA 0.525 4.875 4.350 -0.000 0.000 0.330 74 T C -0.255 174.465 174.700 0.033 0.000 1.488 74 T CA -0.256 61.863 62.100 0.031 0.000 1.054 74 T CB 1.777 70.662 68.868 0.029 0.000 1.348 74 T HN 0.740 nan 8.240 nan 0.000 0.489 75 D N 0.154 120.571 120.400 0.027 0.000 2.325 75 D HA 0.403 5.043 4.640 -0.000 0.000 0.234 75 D C 0.755 177.073 176.300 0.029 0.000 1.122 75 D CA -0.383 53.634 54.000 0.028 0.000 0.850 75 D CB -0.305 40.507 40.800 0.021 0.000 0.921 75 D HN 0.847 nan 8.370 nan 0.000 0.513 76 A N 0.091 122.930 122.820 0.031 0.000 2.316 76 A HA 0.469 4.789 4.320 -0.000 0.000 0.284 76 A C 1.085 178.696 177.584 0.045 0.000 1.115 76 A CA -0.639 51.417 52.037 0.032 0.000 0.812 76 A CB 0.480 19.496 19.000 0.026 0.000 1.064 76 A HN 0.097 nan 8.150 nan 0.000 0.489 77 I N 0.754 121.352 120.570 0.046 0.000 2.233 77 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 77 I C 1.855 178.009 176.117 0.061 0.000 1.093 77 I CA 1.741 63.075 61.300 0.056 0.000 1.380 77 I CB -0.226 37.803 38.000 0.049 0.000 1.067 77 I HN 0.811 nan 8.210 nan 0.000 0.413 78 T N -1.970 112.626 114.554 0.070 0.000 2.847 78 T HA 0.216 4.566 4.350 -0.000 0.000 0.279 78 T C 0.323 175.093 174.700 0.117 0.000 0.984 78 T CA -0.595 61.571 62.100 0.109 0.000 0.988 78 T CB 0.945 69.920 68.868 0.178 0.000 1.040 78 T HN -0.047 nan 8.240 nan 0.000 0.528 79 T N 4.085 118.741 114.554 0.171 0.000 2.851 79 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 79 T C -2.194 172.578 174.700 0.119 0.000 0.977 79 T CA -0.738 61.447 62.100 0.142 0.000 1.126 79 T CB 0.579 69.536 68.868 0.148 0.000 0.916 79 T HN 0.589 nan 8.240 nan 0.000 0.529 80 P HA 0.226 nan 4.420 nan 0.000 0.280 80 P C -0.815 176.456 177.300 -0.047 0.000 1.244 80 P CA -0.417 62.666 63.100 -0.028 0.000 0.784 80 P CB 0.610 32.301 31.700 -0.016 0.000 0.913 81 V N 4.359 124.194 119.914 -0.132 0.000 2.372 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.261 81 V C 0.661 176.698 176.094 -0.097 0.000 1.055 81 V CA -0.430 61.796 62.300 -0.124 0.000 0.930 81 V CB 0.936 32.627 31.823 -0.220 0.000 1.031 81 V HN 0.267 nan 8.190 nan 0.000 0.479 82 V N 5.667 125.536 119.914 -0.075 0.000 2.353 82 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 82 V C 0.688 176.713 176.094 -0.114 0.000 1.049 82 V CA -0.395 61.854 62.300 -0.086 0.000 0.896 82 V CB 0.769 32.549 31.823 -0.072 0.000 1.025 82 V HN 0.807 nan 8.190 nan 0.000 0.475 83 N N 3.479 122.106 118.700 -0.122 0.000 3.229 83 N HA 0.163 4.903 4.740 -0.000 0.000 0.275 83 N C -0.078 175.325 175.510 -0.180 0.000 1.225 83 N CA 0.114 53.082 53.050 -0.136 0.000 1.119 83 N CB 1.148 39.567 38.487 -0.114 0.000 1.392 83 N HN 0.613 nan 8.380 nan 0.000 0.520 84 T N -0.952 113.450 114.554 -0.253 0.000 2.887 84 T HA 0.228 4.578 4.350 -0.000 0.000 0.288 84 T C 1.252 175.687 174.700 -0.442 0.000 1.021 84 T CA -0.523 61.360 62.100 -0.362 0.000 1.000 84 T CB 1.101 69.660 68.868 -0.516 0.000 1.034 84 T HN 0.287 nan 8.240 nan 0.000 0.467 85 S N 2.319 117.761 115.700 -0.429 0.000 2.503 85 S HA 0.601 5.071 4.470 -0.000 0.000 0.217 85 S C 0.625 174.791 174.600 -0.723 0.000 0.999 85 S CA 0.327 58.239 58.200 -0.480 0.000 0.914 85 S CB 0.017 63.021 63.200 -0.327 0.000 0.782 85 S HN 1.042 nan 8.310 nan 0.000 0.520 86 A N -0.282 122.118 122.820 -0.699 0.000 2.536 86 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 86 A C -2.202 174.912 177.584 -0.783 0.000 1.119 86 A CA -0.931 50.725 52.037 -0.634 0.000 0.654 86 A CB 0.429 19.270 19.000 -0.264 0.000 1.291 86 A HN 0.353 nan 8.150 nan 0.000 0.439 87 Y N -0.307 119.912 120.300 -0.134 0.000 2.425 87 Y HA 0.581 5.131 4.550 -0.000 0.000 0.344 87 Y C -0.061 175.664 175.900 -0.293 0.000 0.969 87 Y CA -0.782 57.185 58.100 -0.222 0.000 1.052 87 Y CB 1.507 39.776 38.460 -0.319 0.000 1.215 87 Y HN 0.776 nan 8.280 nan 0.000 0.451 88 F N 0.349 120.186 119.950 -0.188 0.000 2.375 88 F HA 0.892 5.419 4.527 -0.000 0.000 0.317 88 F C -1.430 174.108 175.800 -0.436 0.000 1.124 88 F CA -1.595 56.306 58.000 -0.165 0.000 1.050 88 F CB 0.742 39.719 39.000 -0.038 0.000 1.314 88 F HN 0.175 nan 8.300 nan 0.000 0.511 89 F N 0.449 120.501 119.950 0.170 0.000 2.563 89 F HA 0.398 4.924 4.527 -0.000 0.000 0.316 89 F C 1.009 176.967 175.800 0.265 0.000 1.076 89 F CA -0.938 57.093 58.000 0.051 0.000 0.921 89 F CB 1.509 40.540 39.000 0.052 0.000 1.209 89 F HN 0.471 nan 8.300 nan 0.000 0.462 90 N N 1.331 120.236 118.700 0.341 0.000 2.142 90 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 90 N C -0.300 175.347 175.510 0.227 0.000 1.023 90 N CA 1.215 54.445 53.050 0.300 0.000 0.852 90 N CB 0.055 38.664 38.487 0.203 0.000 0.998 90 N HN 0.635 nan 8.380 nan 0.000 0.424 91 K N -2.401 118.123 120.400 0.206 0.000 2.568 91 K HA 0.363 4.683 4.320 -0.000 0.000 0.273 91 K C 0.364 177.026 176.600 0.105 0.000 0.951 91 K CA -0.619 55.750 56.287 0.137 0.000 0.854 91 K CB 0.835 33.394 32.500 0.098 0.000 1.424 91 K HN -0.316 nan 8.250 nan 0.000 0.427 92 T N -0.145 114.445 114.554 0.060 0.000 2.649 92 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 92 T C 1.965 176.666 174.700 0.001 0.000 1.036 92 T CA 2.415 64.520 62.100 0.008 0.000 1.157 92 T CB -0.640 68.232 68.868 0.006 0.000 0.861 92 T HN 0.787 nan 8.240 nan 0.000 0.445 93 S N 1.876 117.592 115.700 0.026 0.000 2.380 93 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 93 S C 1.938 176.562 174.600 0.039 0.000 1.043 93 S CA 1.734 59.950 58.200 0.027 0.000 1.038 93 S CB -0.558 62.663 63.200 0.036 0.000 0.872 93 S HN 0.662 nan 8.310 nan 0.000 0.456 94 E N 0.558 120.801 120.200 0.071 0.000 2.046 94 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 94 E C 2.106 178.771 176.600 0.107 0.000 0.982 94 E CA 1.076 57.549 56.400 0.123 0.000 0.800 94 E CB -0.324 29.491 29.700 0.192 0.000 0.756 94 E HN 0.485 nan 8.360 nan 0.000 0.449 95 L N 1.341 122.524 121.223 -0.066 0.000 2.043 95 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 95 L C 1.965 178.757 176.870 -0.131 0.000 1.075 95 L CA 1.592 56.169 54.840 -0.439 0.000 0.752 95 L CB -0.379 41.301 42.059 -0.632 0.000 0.891 95 L HN 0.123 nan 8.230 nan 0.000 0.432 96 I N -0.417 120.112 120.570 -0.067 0.000 2.142 96 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 96 I C 2.176 178.289 176.117 -0.007 0.000 1.078 96 I CA 1.549 62.826 61.300 -0.038 0.000 1.343 96 I CB -0.486 37.499 38.000 -0.026 0.000 1.046 96 I HN 0.279 nan 8.210 nan 0.000 0.405 97 D N 0.468 120.888 120.400 0.034 0.000 2.126 97 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 97 D C 1.901 178.245 176.300 0.073 0.000 1.001 97 D CA 1.536 55.567 54.000 0.052 0.000 0.841 97 D CB -0.454 40.395 40.800 0.081 0.000 0.949 97 D HN 0.308 nan 8.370 nan 0.000 0.446 98 F N 1.691 121.650 119.950 0.016 0.000 2.075 98 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 98 F C 1.960 177.764 175.800 0.006 0.000 1.113 98 F CA 1.352 59.378 58.000 0.044 0.000 1.218 98 F CB -0.072 39.030 39.000 0.169 0.000 0.984 98 F HN -0.234 nan 8.300 nan 0.000 0.472 99 K N 0.619 120.855 120.400 -0.273 0.000 2.152 99 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 99 K C 1.597 178.023 176.600 -0.290 0.000 1.048 99 K CA 1.343 57.405 56.287 -0.375 0.000 0.933 99 K CB -0.446 31.971 32.500 -0.138 0.000 0.721 99 K HN 0.504 nan 8.250 nan 0.000 0.447 100 E N 0.696 120.788 120.200 -0.181 0.000 2.445 100 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 100 E C -0.446 176.075 176.600 -0.132 0.000 1.069 100 E CA -0.075 56.249 56.400 -0.127 0.000 0.871 100 E CB 0.215 29.873 29.700 -0.070 0.000 0.991 100 E HN -0.031 nan 8.360 nan 0.000 0.481 101 K N 0.209 120.488 120.400 -0.202 0.000 3.162 101 K HA -0.201 4.119 4.320 -0.000 0.000 0.268 101 K C 0.526 177.087 176.600 -0.066 0.000 1.062 101 K CA 0.350 56.541 56.287 -0.160 0.000 0.769 101 K CB -1.213 31.205 32.500 -0.137 0.000 1.274 101 K HN 0.107 nan 8.250 nan 0.000 0.478 102 R N -0.947 119.539 120.500 -0.024 0.000 2.469 102 R HA 0.207 4.547 4.340 -0.000 0.000 0.250 102 R C 0.651 176.982 176.300 0.051 0.000 0.909 102 R CA -0.147 55.959 56.100 0.010 0.000 1.050 102 R CB 0.730 31.037 30.300 0.011 0.000 1.256 102 R HN 0.196 nan 8.270 nan 0.000 0.550 103 R N -0.209 120.356 120.500 0.109 0.000 2.888 103 R HA 0.629 4.969 4.340 -0.000 0.000 0.264 103 R C -1.783 174.644 176.300 0.212 0.000 1.045 103 R CA -0.538 55.653 56.100 0.152 0.000 0.962 103 R CB 1.999 32.421 30.300 0.204 0.000 1.210 103 R HN 0.019 nan 8.270 nan 0.000 0.479 104 A N 1.027 123.913 122.820 0.110 0.000 2.318 104 A HA 0.683 5.003 4.320 -0.000 0.000 0.324 104 A C -1.074 176.421 177.584 -0.149 0.000 1.170 104 A CA -0.366 51.685 52.037 0.024 0.000 0.810 104 A CB 1.584 20.540 19.000 -0.074 0.000 1.198 104 A HN 0.548 nan 8.150 nan 0.000 0.484 105 S N 0.581 116.104 115.700 -0.295 0.000 2.586 105 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 105 S C -0.471 173.751 174.600 -0.631 0.000 1.131 105 S CA -0.521 57.299 58.200 -0.633 0.000 0.848 105 S CB 0.223 62.909 63.200 -0.856 0.000 1.091 105 S HN 0.570 nan 8.310 nan 0.000 0.453 106 F N 1.860 121.476 119.950 -0.557 0.000 2.615 106 F HA 0.293 4.820 4.527 -0.000 0.000 0.297 106 F C 1.982 177.748 175.800 -0.057 0.000 1.124 106 F CA 0.826 58.628 58.000 -0.330 0.000 1.451 106 F CB -0.001 38.608 39.000 -0.651 0.000 1.103 106 F HN 0.919 nan 8.300 nan 0.000 0.569 107 E N -0.801 119.376 120.200 -0.037 0.000 4.234 107 E HA -0.388 3.962 4.350 -0.000 0.000 0.187 107 E C -0.318 176.551 176.600 0.449 0.000 1.237 107 E CA 1.683 58.227 56.400 0.240 0.000 2.362 107 E CB -1.169 28.868 29.700 0.562 0.000 1.813 107 E HN 0.364 nan 8.360 nan 0.000 0.402 108 Y N -0.501 119.917 120.300 0.195 0.000 2.524 108 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 108 Y C 1.017 176.949 175.900 0.053 0.000 1.012 108 Y CA 0.223 58.268 58.100 -0.091 0.000 1.068 108 Y CB 1.917 39.919 38.460 -0.763 0.000 1.249 108 Y HN 0.156 nan 8.280 nan 0.000 0.468 109 G N 2.322 110.838 108.800 -0.473 0.000 2.462 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 109 G C 1.437 176.301 174.900 -0.061 0.000 1.121 109 G CA 0.688 45.648 45.100 -0.234 0.000 0.758 109 G HN 0.636 nan 8.290 nan 0.000 0.559 110 R N -0.919 119.558 120.500 -0.039 0.000 2.236 110 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 110 R C 1.011 177.485 176.300 0.290 0.000 1.036 110 R CA 0.437 56.604 56.100 0.111 0.000 1.001 110 R CB -0.044 30.340 30.300 0.139 0.000 0.896 110 R HN 0.439 nan 8.270 nan 0.000 0.464 111 Y N -0.805 119.596 120.300 0.169 0.000 2.461 111 Y HA 0.418 4.968 4.550 -0.000 0.000 0.277 111 Y C 0.908 177.027 175.900 0.364 0.000 1.182 111 Y CA -0.062 58.040 58.100 0.003 0.000 1.276 111 Y CB 0.459 38.819 38.460 -0.167 0.000 1.087 111 Y HN 0.166 nan 8.280 nan 0.000 0.519 112 G N 0.214 109.291 108.800 0.462 0.000 2.369 112 G HA2 0.162 4.122 3.960 -0.000 0.000 0.307 112 G HA3 0.162 4.122 3.960 -0.000 0.000 0.307 112 G C -1.893 172.984 174.900 -0.039 0.000 1.327 112 G CA -0.993 44.371 45.100 0.441 0.000 0.963 112 G HN 0.110 nan 8.290 nan 0.000 0.590 113 N N 0.078 118.562 118.700 -0.361 0.000 2.647 113 N HA 0.367 5.107 4.740 -0.000 0.000 0.259 113 N C -2.156 173.052 175.510 -0.504 0.000 1.098 113 N CA -0.903 51.771 53.050 -0.627 0.000 0.984 113 N CB 2.852 41.231 38.487 -0.179 0.000 1.683 113 N HN 0.185 nan 8.380 nan 0.000 0.501 114 P HA -0.105 nan 4.420 nan 0.000 0.215 114 P C 1.252 178.553 177.300 0.001 0.000 1.153 114 P CA 1.532 64.583 63.100 -0.082 0.000 0.853 114 P CB 0.255 31.932 31.700 -0.038 0.000 0.788 115 T N -0.966 113.569 114.554 -0.031 0.000 2.867 115 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 115 T C 1.750 176.470 174.700 0.033 0.000 1.057 115 T CA 1.854 63.966 62.100 0.020 0.000 1.136 115 T CB -0.652 68.225 68.868 0.014 0.000 0.874 115 T HN 0.175 nan 8.240 nan 0.000 0.466 116 T N 1.813 116.377 114.554 0.016 0.000 2.770 116 T HA -0.072 4.278 4.350 -0.000 0.000 0.258 116 T C 2.170 176.907 174.700 0.063 0.000 1.039 116 T CA 1.452 63.574 62.100 0.038 0.000 1.143 116 T CB -0.590 68.304 68.868 0.044 0.000 0.866 116 T HN 0.417 nan 8.240 nan 0.000 0.428 117 V N 1.146 121.125 119.914 0.107 0.000 2.439 117 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 117 V C 2.298 178.442 176.094 0.083 0.000 1.074 117 V CA 1.581 63.960 62.300 0.132 0.000 1.076 117 V CB -1.639 30.313 31.823 0.214 0.000 0.664 117 V HN 0.321 nan 8.190 nan 0.000 0.461 118 V N 0.447 120.402 119.914 0.068 0.000 2.220 118 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 118 V C 2.562 178.659 176.094 0.005 0.000 1.049 118 V CA 2.448 64.773 62.300 0.041 0.000 1.003 118 V CB -0.953 30.893 31.823 0.038 0.000 0.634 118 V HN 0.613 nan 8.190 nan 0.000 0.444 119 L N 0.222 121.443 121.223 -0.003 0.000 2.081 119 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 119 L C 2.301 179.158 176.870 -0.021 0.000 1.080 119 L CA 2.086 56.908 54.840 -0.030 0.000 0.754 119 L CB -0.873 41.169 42.059 -0.028 0.000 0.893 119 L HN 0.418 nan 8.230 nan 0.000 0.433 120 E N -0.521 119.684 120.200 0.008 0.000 2.038 120 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 120 E C 2.070 178.674 176.600 0.007 0.000 1.000 120 E CA 1.736 58.145 56.400 0.015 0.000 0.803 120 E CB -0.102 29.625 29.700 0.045 0.000 0.750 120 E HN 0.653 nan 8.360 nan 0.000 0.448 121 E N 0.455 120.664 120.200 0.015 0.000 2.110 121 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 121 E C 2.083 178.658 176.600 -0.042 0.000 0.988 121 E CA 0.694 57.101 56.400 0.013 0.000 0.804 121 E CB -0.034 29.694 29.700 0.047 0.000 0.745 121 E HN 0.110 nan 8.360 nan 0.000 0.458 122 K N 1.025 121.380 120.400 -0.075 0.000 1.987 122 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 122 K C 2.198 178.735 176.600 -0.105 0.000 1.051 122 K CA 1.397 57.605 56.287 -0.131 0.000 0.942 122 K CB -0.176 32.251 32.500 -0.122 0.000 0.722 122 K HN 0.039 nan 8.250 nan 0.000 0.444 123 I N 0.651 121.176 120.570 -0.074 0.000 2.163 123 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 123 I C 2.354 178.447 176.117 -0.039 0.000 1.085 123 I CA 1.205 62.467 61.300 -0.064 0.000 1.347 123 I CB -0.331 37.640 38.000 -0.048 0.000 1.044 123 I HN 0.211 nan 8.210 nan 0.000 0.408 124 S N 0.644 116.332 115.700 -0.021 0.000 2.372 124 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 124 S C 2.216 176.814 174.600 -0.004 0.000 1.044 124 S CA 1.715 59.915 58.200 -0.000 0.000 1.050 124 S CB -0.458 62.750 63.200 0.013 0.000 0.901 124 S HN 0.595 nan 8.310 nan 0.000 0.447 125 A N 1.165 123.970 122.820 -0.025 0.000 1.877 125 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 125 A C 2.146 179.710 177.584 -0.033 0.000 1.186 125 A CA 1.155 53.178 52.037 -0.024 0.000 0.620 125 A CB -0.734 18.211 19.000 -0.091 0.000 0.822 125 A HN 0.438 nan 8.150 nan 0.000 0.443 126 L N -0.501 120.688 121.223 -0.058 0.000 1.955 126 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 126 L C 2.458 179.312 176.870 -0.026 0.000 1.072 126 L CA 1.653 56.460 54.840 -0.056 0.000 0.755 126 L CB -0.632 41.379 42.059 -0.080 0.000 0.888 126 L HN 0.403 nan 8.230 nan 0.000 0.432 127 E N 0.149 120.343 120.200 -0.009 0.000 2.472 127 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 127 E C 1.128 177.739 176.600 0.018 0.000 1.046 127 E CA 0.741 57.156 56.400 0.024 0.000 0.871 127 E CB -0.261 29.476 29.700 0.062 0.000 0.806 127 E HN 0.598 nan 8.360 nan 0.000 0.533 128 G N 1.400 110.205 108.800 0.008 0.000 2.338 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.296 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.296 128 G C 0.308 175.218 174.900 0.016 0.000 1.040 128 G CA 0.483 45.590 45.100 0.012 0.000 1.004 128 G HN 0.484 nan 8.290 nan 0.000 0.509 129 A N -1.123 121.709 122.820 0.019 0.000 2.261 129 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 129 A C 1.052 178.648 177.584 0.019 0.000 1.107 129 A CA 0.549 52.599 52.037 0.020 0.000 0.883 129 A CB 0.826 19.841 19.000 0.025 0.000 1.251 129 A HN 0.371 nan 8.150 nan 0.000 0.502 130 E N -0.846 119.364 120.200 0.016 0.000 2.112 130 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 130 E C 0.356 176.966 176.600 0.017 0.000 0.979 130 E CA 1.037 57.446 56.400 0.014 0.000 0.814 130 E CB 0.158 29.864 29.700 0.010 0.000 0.762 130 E HN 0.664 nan 8.360 nan 0.000 0.460 131 S N -1.351 114.359 115.700 0.016 0.000 2.578 131 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 131 S C -1.096 173.512 174.600 0.013 0.000 1.145 131 S CA -0.893 57.317 58.200 0.016 0.000 0.835 131 S CB 1.901 65.109 63.200 0.013 0.000 1.104 131 S HN -0.049 nan 8.310 nan 0.000 0.458 132 T N 2.505 117.066 114.554 0.012 0.000 2.906 132 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 132 T C -1.361 173.335 174.700 -0.006 0.000 1.061 132 T CA -0.509 61.594 62.100 0.005 0.000 1.000 132 T CB 1.424 70.297 68.868 0.008 0.000 1.103 132 T HN 0.815 nan 8.240 nan 0.000 0.486 133 L N 2.093 123.297 121.223 -0.031 0.000 2.354 133 L HA 0.818 5.158 4.340 -0.000 0.000 0.269 133 L C -1.918 174.900 176.870 -0.087 0.000 1.005 133 L CA -0.746 54.052 54.840 -0.070 0.000 0.819 133 L CB 1.514 43.496 42.059 -0.127 0.000 1.311 133 L HN 0.601 nan 8.230 nan 0.000 0.423 134 L N 4.507 125.672 121.223 -0.098 0.000 2.376 134 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 134 L C -0.349 176.451 176.870 -0.117 0.000 0.987 134 L CA -0.142 54.651 54.840 -0.079 0.000 0.828 134 L CB 1.811 43.860 42.059 -0.018 0.000 1.249 134 L HN 0.726 nan 8.230 nan 0.000 0.409 135 M N 1.207 120.735 119.600 -0.120 0.000 2.513 135 M HA 0.499 4.979 4.480 -0.000 0.000 0.250 135 M C 1.122 177.423 176.300 0.002 0.000 1.145 135 M CA 0.167 55.425 55.300 -0.070 0.000 0.948 135 M CB 1.047 33.591 32.600 -0.094 0.000 1.405 135 M HN 0.558 nan 8.290 nan 0.000 0.546 136 A N -0.529 122.310 122.820 0.031 0.000 2.123 136 A HA 0.355 4.675 4.320 -0.000 0.000 0.214 136 A C 0.379 177.949 177.584 -0.024 0.000 1.152 136 A CA 1.025 53.070 52.037 0.014 0.000 0.728 136 A CB -0.293 18.724 19.000 0.028 0.000 0.814 136 A HN 0.743 nan 8.150 nan 0.000 0.464 137 S N -3.881 111.793 115.700 -0.043 0.000 2.580 137 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 137 S C 0.915 175.458 174.600 -0.096 0.000 1.129 137 S CA 0.322 58.478 58.200 -0.073 0.000 0.862 137 S CB 0.553 63.712 63.200 -0.068 0.000 1.090 137 S HN 0.913 nan 8.310 nan 0.000 0.451 138 G N 2.230 110.957 108.800 -0.122 0.000 2.574 138 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 138 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 138 G C 1.346 176.158 174.900 -0.147 0.000 1.173 138 G CA 1.593 46.610 45.100 -0.139 0.000 0.772 138 G HN 0.633 nan 8.290 nan 0.000 0.585 139 M N 0.265 119.777 119.600 -0.147 0.000 2.088 139 M HA -0.132 4.347 4.480 -0.000 0.000 0.256 139 M C 2.711 178.897 176.300 -0.190 0.000 1.071 139 M CA 1.053 56.265 55.300 -0.147 0.000 1.097 139 M CB -1.645 30.901 32.600 -0.090 0.000 1.315 139 M HN 0.407 nan 8.290 nan 0.000 0.406 140 C N -0.178 119.039 119.300 -0.139 0.000 2.413 140 C HA -0.173 4.287 4.460 -0.000 0.000 0.278 140 C C 2.833 177.732 174.990 -0.151 0.000 1.224 140 C CA 1.474 60.418 59.018 -0.124 0.000 1.732 140 C CB -1.418 26.291 27.740 -0.051 0.000 2.050 140 C HN 0.647 nan 8.230 nan 0.000 0.463 141 A N 1.084 123.823 122.820 -0.136 0.000 1.859 141 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 141 A C 2.344 179.821 177.584 -0.178 0.000 1.242 141 A CA 3.740 55.692 52.037 -0.141 0.000 0.661 141 A CB -1.500 17.432 19.000 -0.114 0.000 0.842 141 A HN 0.863 nan 8.150 nan 0.000 0.455 142 S N -1.101 114.478 115.700 -0.202 0.000 2.359 142 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 142 S C 1.970 176.327 174.600 -0.405 0.000 1.039 142 S CA 2.082 60.105 58.200 -0.295 0.000 1.042 142 S CB -1.455 61.583 63.200 -0.271 0.000 0.915 142 S HN 0.611 nan 8.310 nan 0.000 0.439 143 T N 2.040 116.283 114.554 -0.518 0.000 2.624 143 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 143 T C 1.849 176.297 174.700 -0.420 0.000 1.041 143 T CA 1.712 63.289 62.100 -0.873 0.000 1.159 143 T CB -0.662 67.667 68.868 -0.898 0.000 0.863 143 T HN 0.271 nan 8.240 nan 0.000 0.434 144 V N 2.221 121.995 119.914 -0.232 0.000 2.223 144 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 144 V C 2.528 178.579 176.094 -0.071 0.000 1.045 144 V CA 2.225 64.473 62.300 -0.086 0.000 1.000 144 V CB -0.729 31.069 31.823 -0.041 0.000 0.635 144 V HN 0.552 nan 8.190 nan 0.000 0.445 145 M N -0.635 118.900 119.600 -0.109 0.000 2.153 145 M HA -0.288 4.192 4.480 -0.000 0.000 0.253 145 M C 2.065 178.317 176.300 -0.079 0.000 1.081 145 M CA 2.184 57.427 55.300 -0.095 0.000 1.076 145 M CB -0.478 32.046 32.600 -0.127 0.000 1.350 145 M HN 0.323 nan 8.290 nan 0.000 0.401 146 L N 0.090 121.256 121.223 -0.095 0.000 1.973 146 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 146 L C 2.420 179.319 176.870 0.047 0.000 1.073 146 L CA 1.202 56.029 54.840 -0.022 0.000 0.746 146 L CB -0.750 41.363 42.059 0.090 0.000 0.891 146 L HN 0.317 nan 8.230 nan 0.000 0.433 147 L N -0.262 121.027 121.223 0.110 0.000 2.263 147 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 147 L C 2.640 179.539 176.870 0.049 0.000 1.111 147 L CA 1.197 56.095 54.840 0.097 0.000 0.773 147 L CB -0.936 41.203 42.059 0.134 0.000 0.906 147 L HN 0.259 nan 8.230 nan 0.000 0.439 148 A N 0.141 122.978 122.820 0.028 0.000 1.854 148 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 148 A C 2.194 179.787 177.584 0.015 0.000 1.192 148 A CA 1.378 53.425 52.037 0.017 0.000 0.611 148 A CB -0.516 18.485 19.000 0.002 0.000 0.832 148 A HN 0.353 nan 8.150 nan 0.000 0.442 149 L N -0.458 120.771 121.223 0.010 0.000 2.168 149 L HA 0.087 4.427 4.340 -0.000 0.000 0.203 149 L C 0.384 177.268 176.870 0.024 0.000 1.078 149 L CA -0.014 54.836 54.840 0.016 0.000 0.780 149 L CB -0.455 41.613 42.059 0.015 0.000 0.939 149 L HN 0.031 nan 8.230 nan 0.000 0.451 150 V N 2.366 122.293 119.914 0.022 0.000 2.446 150 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 150 V C -1.851 174.259 176.094 0.027 0.000 1.030 150 V CA -1.135 61.181 62.300 0.027 0.000 1.033 150 V CB -0.055 31.780 31.823 0.019 0.000 0.993 150 V HN 0.057 nan 8.190 nan 0.000 0.477 151 P HA 0.325 nan 4.420 nan 0.000 0.275 151 P C -0.366 176.949 177.300 0.025 0.000 1.266 151 P CA -0.451 62.665 63.100 0.027 0.000 0.793 151 P CB 0.545 32.263 31.700 0.029 0.000 1.074 152 A N 0.428 123.260 122.820 0.020 0.000 2.462 152 A HA 0.446 4.766 4.320 -0.000 0.000 0.243 152 A C 1.458 179.055 177.584 0.022 0.000 1.076 152 A CA 0.528 52.574 52.037 0.016 0.000 0.773 152 A CB -1.489 17.518 19.000 0.012 0.000 1.010 152 A HN 0.864 nan 8.150 nan 0.000 0.493 153 G N 1.488 110.301 108.800 0.022 0.000 2.196 153 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.268 153 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.268 153 G C 0.987 175.918 174.900 0.051 0.000 0.975 153 G CA 0.994 46.112 45.100 0.030 0.000 0.648 153 G HN 1.875 nan 8.290 nan 0.000 0.538 154 G N -1.125 107.710 108.800 0.058 0.000 2.611 154 G HA2 0.494 4.454 3.960 -0.000 0.000 0.273 154 G HA3 0.494 4.454 3.960 -0.000 0.000 0.273 154 G C -0.327 174.664 174.900 0.153 0.000 1.305 154 G CA 0.307 45.459 45.100 0.087 0.000 1.010 154 G HN 0.782 nan 8.290 nan 0.000 0.509 155 H N -1.242 117.848 119.070 0.033 0.000 2.768 155 H HA 0.635 5.191 4.556 -0.000 0.000 0.371 155 H C -0.702 174.664 175.328 0.064 0.000 1.151 155 H CA -0.941 55.133 56.048 0.043 0.000 1.165 155 H CB 1.655 31.442 29.762 0.042 0.000 1.722 155 H HN 0.482 nan 8.280 nan 0.000 0.543 156 I N 3.828 124.156 120.570 -0.403 0.000 2.769 156 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 156 I C -1.736 174.238 176.117 -0.238 0.000 1.128 156 I CA -0.860 60.328 61.300 -0.187 0.000 1.031 156 I CB 2.060 40.027 38.000 -0.056 0.000 1.235 156 I HN 0.380 nan 8.210 nan 0.000 0.423 157 V N 4.944 124.883 119.914 0.043 0.000 2.513 157 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 157 V C -0.027 176.280 176.094 0.356 0.000 1.035 157 V CA -0.303 62.110 62.300 0.188 0.000 0.889 157 V CB 1.747 33.727 31.823 0.263 0.000 0.988 157 V HN 0.902 nan 8.190 nan 0.000 0.440 158 T N 1.707 116.431 114.554 0.282 0.000 2.894 158 T HA 0.530 4.880 4.350 -0.000 0.000 0.309 158 T C -0.197 174.637 174.700 0.223 0.000 1.208 158 T CA 0.051 62.274 62.100 0.204 0.000 1.016 158 T CB 1.909 70.882 68.868 0.176 0.000 1.192 158 T HN 0.976 nan 8.240 nan 0.000 0.491 159 T N 0.607 115.255 114.554 0.157 0.000 2.813 159 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 159 T C 1.879 176.655 174.700 0.127 0.000 1.036 159 T CA 0.382 62.577 62.100 0.157 0.000 1.044 159 T CB 0.629 69.566 68.868 0.115 0.000 0.993 159 T HN 0.927 nan 8.240 nan 0.000 0.535 160 T N -1.159 113.476 114.554 0.136 0.000 2.737 160 T HA -0.064 4.285 4.350 -0.000 0.000 0.265 160 T C 0.478 175.249 174.700 0.119 0.000 1.038 160 T CA 0.877 63.062 62.100 0.142 0.000 1.144 160 T CB -0.816 68.153 68.868 0.167 0.000 0.866 160 T HN 0.621 nan 8.240 nan 0.000 0.434 161 D N 1.309 121.785 120.400 0.126 0.000 2.342 161 D HA 0.427 5.067 4.640 -0.000 0.000 0.260 161 D C -0.709 175.639 176.300 0.080 0.000 1.278 161 D CA -0.022 54.044 54.000 0.110 0.000 0.910 161 D CB 0.102 40.989 40.800 0.146 0.000 1.079 161 D HN 0.388 nan 8.370 nan 0.000 0.496 162 C N 2.709 122.048 119.300 0.065 0.000 3.154 162 C HA 0.364 4.824 4.460 -0.000 0.000 0.312 162 C C -0.885 174.192 174.990 0.145 0.000 1.349 162 C CA -0.947 58.136 59.018 0.108 0.000 1.518 162 C CB 1.090 28.896 27.740 0.110 0.000 1.934 162 C HN 0.574 nan 8.230 nan 0.000 0.462 163 Y N 2.495 122.836 120.300 0.068 0.000 2.537 163 Y HA 0.292 4.841 4.550 -0.000 0.000 0.339 163 Y C 1.516 177.427 175.900 0.018 0.000 1.066 163 Y CA 0.339 58.475 58.100 0.060 0.000 1.357 163 Y CB 0.300 38.800 38.460 0.067 0.000 1.175 163 Y HN 0.759 nan 8.280 nan 0.000 0.525 164 R N 3.637 123.914 120.500 -0.372 0.000 2.227 164 R HA -0.338 4.002 4.340 -0.000 0.000 0.246 164 R C 1.761 177.926 176.300 -0.225 0.000 1.119 164 R CA 2.738 58.614 56.100 -0.372 0.000 0.930 164 R CB -0.304 29.642 30.300 -0.591 0.000 0.912 164 R HN 0.723 nan 8.270 nan 0.000 0.435 165 K N -0.899 119.354 120.400 -0.246 0.000 2.001 165 K HA -0.077 4.243 4.320 -0.000 0.000 0.214 165 K C 2.176 178.842 176.600 0.110 0.000 1.050 165 K CA 2.390 58.668 56.287 -0.015 0.000 0.934 165 K CB -0.935 31.617 32.500 0.087 0.000 0.718 165 K HN 0.367 nan 8.250 nan 0.000 0.443 166 T N 0.438 115.122 114.554 0.218 0.000 2.721 166 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 166 T C 1.888 176.706 174.700 0.196 0.000 1.038 166 T CA 1.858 64.083 62.100 0.208 0.000 1.145 166 T CB -0.233 68.803 68.868 0.281 0.000 0.858 166 T HN 0.218 nan 8.240 nan 0.000 0.459 167 R N 0.391 120.969 120.500 0.130 0.000 2.088 167 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 167 R C 2.393 178.745 176.300 0.086 0.000 1.136 167 R CA 1.712 57.862 56.100 0.083 0.000 0.926 167 R CB -0.599 29.696 30.300 -0.009 0.000 0.837 167 R HN 0.394 nan 8.270 nan 0.000 0.429 168 I N -0.047 120.560 120.570 0.061 0.000 2.113 168 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 168 I C 2.205 178.378 176.117 0.094 0.000 1.057 168 I CA 1.688 63.024 61.300 0.059 0.000 1.314 168 I CB -0.503 37.522 38.000 0.042 0.000 1.022 168 I HN 0.223 nan 8.210 nan 0.000 0.408 169 F N 1.652 121.599 119.950 -0.005 0.000 2.115 169 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 169 F C 2.280 178.072 175.800 -0.013 0.000 1.092 169 F CA 1.834 59.827 58.000 -0.011 0.000 1.245 169 F CB -0.293 38.694 39.000 -0.021 0.000 0.995 169 F HN -0.064 nan 8.300 nan 0.000 0.481 170 I N -0.283 120.307 120.570 0.034 0.000 2.439 170 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 170 I C 1.937 178.006 176.117 -0.080 0.000 1.139 170 I CA 1.345 62.605 61.300 -0.067 0.000 1.438 170 I CB -0.552 37.484 38.000 0.060 0.000 1.085 170 I HN 0.174 nan 8.210 nan 0.000 0.427 171 E N -0.037 120.146 120.200 -0.028 0.000 2.478 171 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 171 E C 1.599 178.177 176.600 -0.036 0.000 1.045 171 E CA 1.169 57.562 56.400 -0.012 0.000 0.868 171 E CB 0.291 30.008 29.700 0.027 0.000 0.885 171 E HN 0.584 nan 8.360 nan 0.000 0.505 172 T N -3.117 111.389 114.554 -0.079 0.000 3.051 172 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 172 T C 1.484 176.107 174.700 -0.129 0.000 0.916 172 T CA -0.286 61.769 62.100 -0.074 0.000 0.894 172 T CB 0.184 69.032 68.868 -0.033 0.000 1.251 172 T HN -0.103 nan 8.240 nan 0.000 0.517 173 I N 1.708 122.121 120.570 -0.261 0.000 2.681 173 I HA 0.335 4.505 4.170 -0.000 0.000 0.247 173 I C 2.464 178.362 176.117 -0.365 0.000 1.091 173 I CA 0.303 61.397 61.300 -0.343 0.000 1.442 173 I CB -1.443 36.213 38.000 -0.573 0.000 1.219 173 I HN 0.181 nan 8.210 nan 0.000 0.451 174 L N 1.945 122.854 121.223 -0.524 0.000 2.089 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 174 L C -0.227 176.544 176.870 -0.164 0.000 1.079 174 L CA 1.756 56.397 54.840 -0.331 0.000 0.758 174 L CB -2.266 39.615 42.059 -0.296 0.000 0.891 174 L HN 0.206 nan 8.230 nan 0.000 0.433 175 P HA -0.193 nan 4.420 nan 0.000 0.219 175 P C 1.282 178.548 177.300 -0.057 0.000 1.146 175 P CA 1.442 64.502 63.100 -0.066 0.000 0.808 175 P CB -0.052 31.617 31.700 -0.051 0.000 0.779 176 K N -0.284 120.070 120.400 -0.077 0.000 2.063 176 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 176 K C 1.944 178.520 176.600 -0.041 0.000 1.048 176 K CA 1.367 57.621 56.287 -0.054 0.000 0.928 176 K CB -0.331 32.132 32.500 -0.061 0.000 0.713 176 K HN 0.229 nan 8.250 nan 0.000 0.442 177 M N -0.099 119.470 119.600 -0.051 0.000 2.633 177 M HA 0.130 4.610 4.480 -0.000 0.000 0.226 177 M C 0.752 177.041 176.300 -0.018 0.000 1.137 177 M CA 0.601 55.883 55.300 -0.030 0.000 1.020 177 M CB 0.211 32.792 32.600 -0.032 0.000 1.675 177 M HN 0.350 nan 8.290 nan 0.000 0.500 178 G N 2.242 111.031 108.800 -0.019 0.000 2.168 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G C 0.058 174.964 174.900 0.011 0.000 0.997 178 G CA -0.075 45.024 45.100 -0.003 0.000 0.708 178 G HN 0.555 nan 8.290 nan 0.000 0.520 179 I N 1.692 122.260 120.570 -0.003 0.000 2.363 179 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 179 I C 1.048 177.186 176.117 0.036 0.000 1.075 179 I CA 0.192 61.501 61.300 0.015 0.000 1.333 179 I CB 1.177 39.165 38.000 -0.020 0.000 1.415 179 I HN 0.165 nan 8.210 nan 0.000 0.502 180 T N 5.490 120.117 114.554 0.121 0.000 2.928 180 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 180 T C -0.420 174.379 174.700 0.165 0.000 1.008 180 T CA -0.435 61.781 62.100 0.193 0.000 1.057 180 T CB 1.128 70.151 68.868 0.259 0.000 1.018 180 T HN 0.691 nan 8.240 nan 0.000 0.493 181 A N 2.616 125.478 122.820 0.069 0.000 2.556 181 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 181 A C -0.431 177.164 177.584 0.019 0.000 1.091 181 A CA -0.784 51.146 52.037 -0.178 0.000 0.704 181 A CB 1.856 20.807 19.000 -0.081 0.000 1.300 181 A HN 0.778 nan 8.150 nan 0.000 0.406 182 T N 1.056 115.584 114.554 -0.042 0.000 2.824 182 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 182 T C -0.686 174.080 174.700 0.109 0.000 0.993 182 T CA -0.310 61.862 62.100 0.119 0.000 0.967 182 T CB 1.269 70.267 68.868 0.217 0.000 0.960 182 T HN 0.584 nan 8.240 nan 0.000 0.441 183 V N 5.597 125.582 119.914 0.119 0.000 2.370 183 V HA 0.612 4.732 4.120 -0.000 0.000 0.279 183 V C 0.205 176.374 176.094 0.124 0.000 1.029 183 V CA -0.760 61.617 62.300 0.129 0.000 0.870 183 V CB 0.424 32.325 31.823 0.130 0.000 0.984 183 V HN 0.841 nan 8.190 nan 0.000 0.451 184 I N 0.291 120.942 120.570 0.136 0.000 3.042 184 I HA 0.660 4.830 4.170 -0.000 0.000 0.310 184 I C -0.429 175.761 176.117 0.122 0.000 1.117 184 I CA -0.797 60.571 61.300 0.113 0.000 1.003 184 I CB 2.227 40.280 38.000 0.088 0.000 1.228 184 I HN 0.512 nan 8.210 nan 0.000 0.443 185 D N 3.680 124.139 120.400 0.099 0.000 2.382 185 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 185 D C -1.832 174.534 176.300 0.109 0.000 1.120 185 D CA -1.430 52.630 54.000 0.100 0.000 0.890 185 D CB 2.006 42.852 40.800 0.077 0.000 1.201 185 D HN 0.351 nan 8.370 nan 0.000 0.433 186 P HA -0.129 nan 4.420 nan 0.000 0.216 186 P C 0.644 178.010 177.300 0.109 0.000 1.150 186 P CA 1.483 64.663 63.100 0.134 0.000 0.843 186 P CB 0.213 31.990 31.700 0.130 0.000 0.787 187 A N -0.715 122.162 122.820 0.094 0.000 1.911 187 A HA -0.061 4.258 4.320 -0.000 0.000 0.212 187 A C 1.419 179.038 177.584 0.058 0.000 1.189 187 A CA 0.497 52.584 52.037 0.082 0.000 0.639 187 A CB -1.292 17.764 19.000 0.093 0.000 0.839 187 A HN 0.057 nan 8.150 nan 0.000 0.449 188 D N 1.200 121.631 120.400 0.052 0.000 2.612 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.260 188 D C 1.113 177.417 176.300 0.006 0.000 1.315 188 D CA 0.255 54.274 54.000 0.032 0.000 1.376 188 D CB -0.076 40.745 40.800 0.036 0.000 1.147 188 D HN 0.081 nan 8.370 nan 0.000 0.521 189 V N 3.186 123.101 119.914 0.001 0.000 2.490 189 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 189 V C 2.542 178.615 176.094 -0.036 0.000 1.061 189 V CA 1.881 64.163 62.300 -0.030 0.000 1.064 189 V CB -0.623 31.191 31.823 -0.015 0.000 0.670 189 V HN 0.610 nan 8.190 nan 0.000 0.461 190 G N 0.132 108.925 108.800 -0.013 0.000 2.514 190 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 190 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 190 G C 1.824 176.714 174.900 -0.017 0.000 1.198 190 G CA 1.337 46.431 45.100 -0.011 0.000 0.780 190 G HN 0.610 nan 8.290 nan 0.000 0.565 191 A N 0.466 123.280 122.820 -0.009 0.000 1.903 191 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 191 A C 2.432 179.999 177.584 -0.028 0.000 1.191 191 A CA 2.141 54.176 52.037 -0.004 0.000 0.638 191 A CB -0.620 18.389 19.000 0.014 0.000 0.823 191 A HN 0.627 nan 8.150 nan 0.000 0.451 192 L N -0.137 121.042 121.223 -0.074 0.000 1.970 192 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 192 L C 2.389 179.195 176.870 -0.106 0.000 1.071 192 L CA 2.953 57.703 54.840 -0.150 0.000 0.751 192 L CB -0.766 41.119 42.059 -0.291 0.000 0.889 192 L HN 0.607 nan 8.230 nan 0.000 0.432 193 E N -0.820 119.329 120.200 -0.085 0.000 2.097 193 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 193 E C 2.147 178.729 176.600 -0.029 0.000 1.000 193 E CA 1.787 58.154 56.400 -0.054 0.000 0.804 193 E CB -0.349 29.328 29.700 -0.038 0.000 0.740 193 E HN 0.489 nan 8.360 nan 0.000 0.454 194 L N 0.974 122.185 121.223 -0.020 0.000 1.948 194 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 194 L C 2.373 179.245 176.870 0.003 0.000 1.074 194 L CA 2.645 57.483 54.840 -0.005 0.000 0.753 194 L CB -1.207 40.853 42.059 0.002 0.000 0.888 194 L HN 0.157 nan 8.230 nan 0.000 0.432 195 A N -0.494 122.334 122.820 0.012 0.000 1.948 195 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 195 A C 2.211 179.818 177.584 0.039 0.000 1.177 195 A CA 1.914 53.975 52.037 0.040 0.000 0.636 195 A CB -1.091 17.953 19.000 0.074 0.000 0.815 195 A HN 0.522 nan 8.150 nan 0.000 0.449 196 L N 0.321 121.549 121.223 0.009 0.000 2.189 196 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 196 L C 1.880 178.758 176.870 0.015 0.000 1.097 196 L CA 1.722 56.566 54.840 0.006 0.000 0.764 196 L CB -1.168 40.874 42.059 -0.028 0.000 0.900 196 L HN 0.491 nan 8.230 nan 0.000 0.436 197 N N -1.797 116.909 118.700 0.009 0.000 2.436 197 N HA -0.048 4.692 4.740 -0.000 0.000 0.178 197 N C 1.568 177.080 175.510 0.005 0.000 1.026 197 N CA 0.298 53.352 53.050 0.007 0.000 0.880 197 N CB 0.231 38.719 38.487 0.003 0.000 1.061 197 N HN 0.431 nan 8.380 nan 0.000 0.434 198 Q N 1.122 120.923 119.800 0.003 0.000 1.998 198 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 198 Q C 0.484 176.470 176.000 -0.024 0.000 1.002 198 Q CA 1.607 57.405 55.803 -0.009 0.000 0.858 198 Q CB 0.021 28.754 28.738 -0.008 0.000 0.932 198 Q HN 0.138 nan 8.270 nan 0.000 0.416 199 K N 0.024 120.406 120.400 -0.030 0.000 2.393 199 K HA 0.247 4.567 4.320 -0.000 0.000 0.241 199 K C -0.479 176.125 176.600 0.006 0.000 1.055 199 K CA -0.600 55.650 56.287 -0.062 0.000 0.951 199 K CB 0.846 33.209 32.500 -0.227 0.000 1.285 199 K HN -0.236 nan 8.250 nan 0.000 0.500 200 K N 1.996 122.407 120.400 0.017 0.000 2.290 200 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 200 K C -1.126 175.545 176.600 0.120 0.000 1.092 200 K CA -0.290 56.032 56.287 0.058 0.000 1.006 200 K CB 0.302 32.826 32.500 0.040 0.000 1.549 200 K HN 0.345 nan 8.250 nan 0.000 0.436 201 V N 4.368 124.369 119.914 0.144 0.000 2.529 201 V HA -0.040 4.080 4.120 -0.000 0.000 0.292 201 V C 1.240 177.404 176.094 0.117 0.000 1.028 201 V CA 0.213 62.614 62.300 0.169 0.000 1.074 201 V CB 0.675 32.584 31.823 0.143 0.000 0.958 201 V HN 0.727 nan 8.190 nan 0.000 0.481 202 N N 3.157 121.923 118.700 0.111 0.000 2.305 202 N HA 0.282 5.022 4.740 -0.000 0.000 0.179 202 N C 0.044 175.606 175.510 0.087 0.000 1.019 202 N CA 0.411 53.513 53.050 0.086 0.000 0.869 202 N CB 0.339 38.870 38.487 0.074 0.000 1.000 202 N HN 0.688 nan 8.380 nan 0.000 0.431 203 L N -1.805 119.476 121.223 0.097 0.000 2.591 203 L HA 0.463 4.803 4.340 -0.000 0.000 0.257 203 L C -1.982 175.002 176.870 0.189 0.000 0.935 203 L CA -0.976 53.937 54.840 0.122 0.000 0.873 203 L CB 1.375 43.488 42.059 0.090 0.000 1.397 203 L HN -0.158 nan 8.230 nan 0.000 0.414 204 F N 4.945 124.922 119.950 0.045 0.000 2.404 204 F HA 0.664 5.191 4.527 -0.000 0.000 0.354 204 F C -1.533 174.339 175.800 0.119 0.000 1.122 204 F CA -1.159 56.872 58.000 0.052 0.000 1.080 204 F CB 1.291 40.291 39.000 -0.000 0.000 1.131 204 F HN 0.455 nan 8.300 nan 0.000 0.471 205 F N 5.965 125.594 119.950 -0.536 0.000 2.507 205 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 205 F C -0.835 174.583 175.800 -0.636 0.000 1.116 205 F CA -0.137 57.553 58.000 -0.518 0.000 0.930 205 F CB 1.651 40.524 39.000 -0.211 0.000 1.146 205 F HN 0.620 nan 8.300 nan 0.000 0.447 206 T N 4.955 118.641 114.554 -1.447 0.000 2.827 206 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 206 T C -1.871 172.340 174.700 -0.815 0.000 1.598 206 T CA -0.788 60.675 62.100 -1.062 0.000 1.043 206 T CB 1.301 69.767 68.868 -0.670 0.000 1.447 206 T HN 0.806 nan 8.240 nan 0.000 0.491 207 E N 1.268 121.173 120.200 -0.492 0.000 2.222 207 E HA 0.666 5.015 4.350 -0.000 0.000 0.272 207 E C -1.024 175.518 176.600 -0.096 0.000 0.982 207 E CA -0.845 55.403 56.400 -0.254 0.000 0.842 207 E CB 1.836 31.469 29.700 -0.111 0.000 1.144 207 E HN 0.584 nan 8.360 nan 0.000 0.397 208 S N 2.382 118.062 115.700 -0.035 0.000 2.652 208 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 208 S C -2.910 171.717 174.600 0.046 0.000 1.172 208 S CA -1.177 57.029 58.200 0.011 0.000 1.009 208 S CB 1.347 64.538 63.200 -0.015 0.000 1.094 208 S HN 0.286 nan 8.310 nan 0.000 0.471 209 P HA 0.193 nan 4.420 nan 0.000 0.268 209 P C 0.182 177.547 177.300 0.108 0.000 1.208 209 P CA 0.063 63.192 63.100 0.048 0.000 0.777 209 P CB 0.448 32.128 31.700 -0.034 0.000 0.875 210 T N 0.959 115.552 114.554 0.065 0.000 2.810 210 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 210 T C -0.165 174.566 174.700 0.052 0.000 0.973 210 T CA -0.397 61.760 62.100 0.096 0.000 0.949 210 T CB -0.021 68.906 68.868 0.098 0.000 1.075 210 T HN 0.459 nan 8.240 nan 0.000 0.537 211 N N 0.029 118.789 118.700 0.100 0.000 2.249 211 N HA 0.483 5.223 4.740 -0.000 0.000 0.296 211 N C -2.369 173.040 175.510 -0.168 0.000 1.051 211 N CA -1.766 51.310 53.050 0.043 0.000 0.815 211 N CB 2.263 40.973 38.487 0.371 0.000 1.487 211 N HN 0.214 nan 8.380 nan 0.000 0.475 212 P HA 0.212 nan 4.420 nan 0.000 0.268 212 P C -0.416 176.505 177.300 -0.632 0.000 1.329 212 P CA 0.071 62.844 63.100 -0.546 0.000 0.899 212 P CB -0.008 31.330 31.700 -0.604 0.000 1.378 213 F N -0.234 119.574 119.950 -0.236 0.000 2.692 213 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 213 F C 0.998 176.786 175.800 -0.019 0.000 1.114 213 F CA -0.611 57.216 58.000 -0.288 0.000 1.361 213 F CB -0.962 37.828 39.000 -0.351 0.000 1.063 213 F HN -0.330 nan 8.300 nan 0.000 0.550 214 L N -0.030 121.202 121.223 0.015 0.000 3.851 214 L HA -0.314 4.026 4.340 -0.000 0.000 0.438 214 L C 0.570 177.578 176.870 0.229 0.000 1.171 214 L CA 0.576 55.423 54.840 0.010 0.000 0.895 214 L CB -1.809 40.232 42.059 -0.030 0.000 1.800 214 L HN 0.128 nan 8.230 nan 0.000 0.960 215 R N -0.456 120.199 120.500 0.259 0.000 2.537 215 R HA 0.351 4.691 4.340 -0.000 0.000 0.280 215 R C 0.170 176.570 176.300 0.167 0.000 1.058 215 R CA -0.011 56.270 56.100 0.301 0.000 1.057 215 R CB 0.501 30.934 30.300 0.223 0.000 0.973 215 R HN 0.303 nan 8.270 nan 0.000 0.438 216 C N 1.567 120.952 119.300 0.142 0.000 2.401 216 C HA 0.648 5.108 4.460 -0.000 0.000 0.356 216 C C 0.313 175.335 174.990 0.053 0.000 1.192 216 C CA -0.770 58.278 59.018 0.049 0.000 2.028 216 C CB 1.723 29.449 27.740 -0.023 0.000 2.344 216 C HN 0.459 nan 8.230 nan 0.000 0.525 217 V N 1.306 121.239 119.914 0.033 0.000 2.540 217 V HA 0.259 4.379 4.120 -0.000 0.000 0.302 217 V C -0.268 175.839 176.094 0.021 0.000 1.035 217 V CA -0.115 62.217 62.300 0.052 0.000 0.873 217 V CB 1.772 33.657 31.823 0.104 0.000 0.992 217 V HN 0.914 nan 8.190 nan 0.000 0.428 218 D N 4.251 124.658 120.400 0.011 0.000 2.482 218 D HA 0.096 4.736 4.640 -0.000 0.000 0.244 218 D C 1.138 177.449 176.300 0.018 0.000 1.242 218 D CA 0.281 54.276 54.000 -0.008 0.000 1.097 218 D CB 0.153 40.945 40.800 -0.014 0.000 1.109 218 D HN 0.445 nan 8.370 nan 0.000 0.510 219 I N 2.032 122.615 120.570 0.022 0.000 2.109 219 I HA -0.385 3.785 4.170 -0.000 0.000 0.233 219 I C 2.412 178.553 176.117 0.040 0.000 1.005 219 I CA 1.887 63.211 61.300 0.040 0.000 1.294 219 I CB -0.445 37.569 38.000 0.023 0.000 1.005 219 I HN 0.444 nan 8.210 nan 0.000 0.392 220 E N 0.545 120.763 120.200 0.030 0.000 2.132 220 E HA -0.365 3.985 4.350 -0.000 0.000 0.218 220 E C 2.091 178.714 176.600 0.037 0.000 1.058 220 E CA 2.613 59.035 56.400 0.037 0.000 0.882 220 E CB -0.406 29.308 29.700 0.022 0.000 0.774 220 E HN 0.364 nan 8.360 nan 0.000 0.467 221 L N 0.347 121.583 121.223 0.022 0.000 1.955 221 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 221 L C 2.482 179.353 176.870 0.001 0.000 1.072 221 L CA 2.068 56.916 54.840 0.014 0.000 0.755 221 L CB -0.861 41.202 42.059 0.007 0.000 0.888 221 L HN 0.218 nan 8.230 nan 0.000 0.432 222 V N -0.146 119.764 119.914 -0.006 0.000 2.278 222 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 222 V C 2.591 178.656 176.094 -0.049 0.000 1.062 222 V CA 2.100 64.374 62.300 -0.044 0.000 1.038 222 V CB -1.318 30.515 31.823 0.016 0.000 0.646 222 V HN 0.613 nan 8.190 nan 0.000 0.447 223 S N -0.671 115.025 115.700 -0.006 0.000 2.372 223 S HA -0.335 4.135 4.470 -0.000 0.000 0.227 223 S C 1.971 176.554 174.600 -0.028 0.000 1.044 223 S CA 2.197 60.358 58.200 -0.066 0.000 1.050 223 S CB -0.377 62.887 63.200 0.107 0.000 0.901 223 S HN 0.604 nan 8.310 nan 0.000 0.447 224 K N 1.019 121.462 120.400 0.071 0.000 1.978 224 K HA -0.022 4.298 4.320 -0.000 0.000 0.214 224 K C 2.057 178.680 176.600 0.039 0.000 1.049 224 K CA 1.296 57.639 56.287 0.094 0.000 0.939 224 K CB -0.416 32.120 32.500 0.060 0.000 0.721 224 K HN 0.239 nan 8.250 nan 0.000 0.441 225 L N 0.518 121.735 121.223 -0.012 0.000 2.089 225 L HA -0.334 4.006 4.340 -0.000 0.000 0.213 225 L C 2.620 179.460 176.870 -0.050 0.000 1.079 225 L CA 1.231 56.049 54.840 -0.036 0.000 0.758 225 L CB -0.665 41.352 42.059 -0.071 0.000 0.891 225 L HN 0.466 nan 8.230 nan 0.000 0.433 226 C N -1.195 118.046 119.300 -0.098 0.000 2.543 226 C HA -0.124 4.336 4.460 -0.000 0.000 0.281 226 C C 2.582 177.541 174.990 -0.052 0.000 1.276 226 C CA 0.365 59.316 59.018 -0.112 0.000 1.700 226 C CB -1.123 26.511 27.740 -0.177 0.000 2.093 226 C HN 0.513 nan 8.230 nan 0.000 0.488 227 H N 0.272 119.363 119.070 0.034 0.000 2.492 227 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 227 H C 2.185 177.526 175.328 0.023 0.000 1.095 227 H CA 1.549 57.617 56.048 0.032 0.000 1.281 227 H CB -0.050 29.730 29.762 0.029 0.000 1.374 227 H HN 0.598 nan 8.280 nan 0.000 0.545 228 E N 0.644 120.914 120.200 0.118 0.000 2.150 228 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 228 E C 0.953 177.585 176.600 0.053 0.000 0.985 228 E CA 0.728 57.170 56.400 0.071 0.000 0.814 228 E CB 0.335 30.061 29.700 0.043 0.000 0.752 228 E HN 0.306 nan 8.360 nan 0.000 0.466 229 K N -0.741 119.686 120.400 0.045 0.000 2.437 229 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 229 K C 0.719 177.350 176.600 0.052 0.000 1.026 229 K CA 0.593 56.904 56.287 0.039 0.000 1.153 229 K CB 1.163 33.678 32.500 0.024 0.000 0.863 229 K HN 0.255 nan 8.250 nan 0.000 0.502 230 G N 1.543 110.387 108.800 0.074 0.000 2.175 230 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 230 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 230 G C 0.412 175.366 174.900 0.090 0.000 0.979 230 G CA 0.526 45.678 45.100 0.087 0.000 0.663 230 G HN 0.548 nan 8.290 nan 0.000 0.533 231 A N -0.543 122.320 122.820 0.070 0.000 2.332 231 A HA 0.762 5.082 4.320 -0.000 0.000 0.258 231 A C 0.504 178.124 177.584 0.062 0.000 1.087 231 A CA -0.136 51.941 52.037 0.066 0.000 0.802 231 A CB 0.565 19.597 19.000 0.053 0.000 1.042 231 A HN 0.767 nan 8.150 nan 0.000 0.489 232 L N 1.075 122.346 121.223 0.080 0.000 2.322 232 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 232 L C -0.881 176.037 176.870 0.080 0.000 1.036 232 L CA -0.794 54.097 54.840 0.084 0.000 0.807 232 L CB 1.849 43.965 42.059 0.096 0.000 1.226 232 L HN 0.430 nan 8.230 nan 0.000 0.433 233 V N 1.952 121.895 119.914 0.047 0.000 2.334 233 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 233 V C -0.349 175.775 176.094 0.051 0.000 1.016 233 V CA -0.591 61.750 62.300 0.069 0.000 0.832 233 V CB 1.500 33.337 31.823 0.024 0.000 0.999 233 V HN 0.829 nan 8.190 nan 0.000 0.439 234 C N 7.753 127.068 119.300 0.024 0.000 2.319 234 C HA 0.711 5.171 4.460 -0.000 0.000 0.323 234 C C -0.488 174.448 174.990 -0.090 0.000 1.277 234 C CA -0.447 58.603 59.018 0.053 0.000 1.517 234 C CB -0.292 27.576 27.740 0.213 0.000 2.206 234 C HN 0.724 nan 8.230 nan 0.000 0.486 235 I N 5.402 125.907 120.570 -0.110 0.000 2.404 235 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 235 I C 0.061 176.052 176.117 -0.209 0.000 0.992 235 I CA -0.082 61.087 61.300 -0.218 0.000 1.149 235 I CB 1.553 39.468 38.000 -0.143 0.000 1.315 235 I HN 0.652 nan 8.210 nan 0.000 0.446 236 D N 5.233 125.464 120.400 -0.281 0.000 2.500 236 D HA 0.238 4.878 4.640 -0.000 0.000 0.219 236 D C 0.986 177.177 176.300 -0.181 0.000 1.137 236 D CA -0.253 53.622 54.000 -0.207 0.000 0.946 236 D CB 0.796 41.505 40.800 -0.153 0.000 1.022 236 D HN 0.751 nan 8.370 nan 0.000 0.518 237 G N 2.471 111.097 108.800 -0.290 0.000 3.340 237 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.240 237 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.240 237 G C 1.325 176.294 174.900 0.115 0.000 1.327 237 G CA -0.030 45.000 45.100 -0.116 0.000 1.170 237 G HN 0.391 nan 8.290 nan 0.000 0.520 238 T N 1.074 115.686 114.554 0.096 0.000 2.544 238 T HA -0.233 4.117 4.350 -0.000 0.000 0.264 238 T C 1.894 176.840 174.700 0.410 0.000 1.096 238 T CA 1.327 63.568 62.100 0.236 0.000 1.181 238 T CB -0.348 68.530 68.868 0.017 0.000 0.864 238 T HN 0.268 nan 8.240 nan 0.000 0.415 239 F N 1.528 121.716 119.950 0.397 0.000 2.154 239 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 239 F C 2.492 178.447 175.800 0.258 0.000 1.087 239 F CA 0.777 59.044 58.000 0.444 0.000 1.274 239 F CB -0.988 38.142 39.000 0.217 0.000 1.009 239 F HN 0.177 nan 8.300 nan 0.000 0.485 240 A N -1.348 121.671 122.820 0.332 0.000 1.832 240 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 240 A C 0.864 178.463 177.584 0.024 0.000 1.204 240 A CA 1.654 53.767 52.037 0.126 0.000 0.606 240 A CB -0.780 18.274 19.000 0.090 0.000 0.849 240 A HN 0.280 nan 8.150 nan 0.000 0.445 241 T N -1.619 113.012 114.554 0.127 0.000 0.541 241 T HA -0.057 4.293 4.350 -0.000 0.000 0.774 241 T C -2.356 172.350 174.700 0.010 0.000 0.992 241 T CA 0.047 62.152 62.100 0.008 0.000 4.077 241 T CB -0.531 68.236 68.868 -0.167 0.000 2.303 241 T HN 0.243 nan 8.240 nan 0.000 0.398 242 P HA -0.064 nan 4.420 nan 0.000 0.220 242 P C 1.602 178.881 177.300 -0.035 0.000 1.144 242 P CA 1.127 64.216 63.100 -0.018 0.000 0.800 242 P CB -0.000 31.649 31.700 -0.085 0.000 0.772 243 L N -1.002 120.185 121.223 -0.059 0.000 2.131 243 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 243 L C 2.028 178.859 176.870 -0.066 0.000 1.087 243 L CA 1.179 55.986 54.840 -0.055 0.000 0.767 243 L CB -0.836 41.194 42.059 -0.048 0.000 0.917 243 L HN -0.035 nan 8.230 nan 0.000 0.441 244 N N -0.103 118.546 118.700 -0.085 0.000 2.422 244 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 244 N C 0.153 175.594 175.510 -0.116 0.000 1.080 244 N CA 0.280 53.256 53.050 -0.123 0.000 0.893 244 N CB 0.393 38.788 38.487 -0.152 0.000 0.973 244 N HN 0.490 nan 8.380 nan 0.000 0.456 245 Q N -0.984 118.778 119.800 -0.062 0.000 2.574 245 Q HA 0.196 4.536 4.340 -0.000 0.000 0.265 245 Q C -1.772 174.225 176.000 -0.006 0.000 0.975 245 Q CA -0.827 54.948 55.803 -0.047 0.000 0.923 245 Q CB 0.967 29.672 28.738 -0.055 0.000 1.518 245 Q HN -0.253 nan 8.270 nan 0.000 0.401 246 K N 1.984 122.379 120.400 -0.009 0.000 2.724 246 K HA 0.365 4.685 4.320 -0.000 0.000 0.198 246 K C 0.686 177.292 176.600 0.011 0.000 1.099 246 K CA 0.317 56.610 56.287 0.010 0.000 1.025 246 K CB 1.067 33.568 32.500 0.002 0.000 1.509 246 K HN 0.723 nan 8.250 nan 0.000 0.564 247 A N 1.729 124.556 122.820 0.012 0.000 1.985 247 A HA -0.225 4.095 4.320 -0.000 0.000 0.223 247 A C 1.976 179.573 177.584 0.021 0.000 1.189 247 A CA 1.553 53.594 52.037 0.007 0.000 0.658 247 A CB -0.515 18.477 19.000 -0.013 0.000 0.820 247 A HN 0.549 nan 8.150 nan 0.000 0.464 248 L N -1.320 119.919 121.223 0.027 0.000 2.017 248 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 248 L C 3.105 179.994 176.870 0.031 0.000 1.073 248 L CA 1.232 56.092 54.840 0.034 0.000 0.745 248 L CB -0.581 41.497 42.059 0.032 0.000 0.894 248 L HN 0.464 nan 8.230 nan 0.000 0.432 249 A N -0.481 122.351 122.820 0.021 0.000 2.019 249 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 249 A C 2.142 179.737 177.584 0.019 0.000 1.164 249 A CA 1.034 53.080 52.037 0.015 0.000 0.644 249 A CB -0.507 18.497 19.000 0.006 0.000 0.805 249 A HN 0.366 nan 8.150 nan 0.000 0.449 250 L N -1.827 119.409 121.223 0.022 0.000 2.465 250 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 250 L C 1.869 178.770 176.870 0.051 0.000 1.145 250 L CA 1.239 56.094 54.840 0.025 0.000 0.834 250 L CB -0.430 41.638 42.059 0.016 0.000 0.944 250 L HN 0.654 nan 8.230 nan 0.000 0.451 251 G N -1.006 107.834 108.800 0.068 0.000 2.380 251 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 251 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 251 G C 0.563 175.584 174.900 0.201 0.000 1.001 251 G CA -0.087 45.087 45.100 0.123 0.000 0.668 251 G HN 0.460 nan 8.290 nan 0.000 0.483 252 A N 0.586 123.483 122.820 0.129 0.000 2.547 252 A HA 0.431 4.751 4.320 -0.000 0.000 0.233 252 A C 1.220 178.891 177.584 0.144 0.000 1.067 252 A CA 1.340 53.449 52.037 0.120 0.000 0.763 252 A CB 0.195 19.226 19.000 0.052 0.000 1.007 252 A HN 0.254 nan 8.150 nan 0.000 0.506 253 D N -0.059 120.432 120.400 0.153 0.000 2.197 253 D HA 0.158 4.798 4.640 -0.000 0.000 0.212 253 D C 0.168 176.515 176.300 0.079 0.000 0.963 253 D CA 1.157 55.244 54.000 0.145 0.000 0.864 253 D CB 0.090 40.999 40.800 0.182 0.000 1.009 253 D HN 0.445 nan 8.370 nan 0.000 0.479 254 L N 0.728 121.988 121.223 0.061 0.000 2.408 254 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 254 L C -0.910 175.967 176.870 0.012 0.000 0.986 254 L CA -0.797 54.064 54.840 0.036 0.000 0.820 254 L CB 3.398 45.480 42.059 0.038 0.000 1.303 254 L HN -0.274 nan 8.230 nan 0.000 0.411 255 V N 4.926 124.834 119.914 -0.008 0.000 2.656 255 V HA 0.749 4.869 4.120 -0.000 0.000 0.307 255 V C -1.291 174.742 176.094 -0.102 0.000 1.051 255 V CA -0.445 61.810 62.300 -0.075 0.000 0.893 255 V CB 2.098 33.886 31.823 -0.058 0.000 0.999 255 V HN 0.606 nan 8.190 nan 0.000 0.426 256 L N 4.586 125.680 121.223 -0.216 0.000 2.445 256 L HA 0.789 5.129 4.340 -0.000 0.000 0.262 256 L C -0.790 175.887 176.870 -0.322 0.000 0.974 256 L CA -0.359 54.388 54.840 -0.156 0.000 0.822 256 L CB 2.322 44.357 42.059 -0.041 0.000 1.339 256 L HN 0.714 nan 8.230 nan 0.000 0.409 257 H N 0.343 119.399 119.070 -0.022 0.000 2.834 257 H HA 0.483 5.039 4.556 -0.000 0.000 0.369 257 H C -0.987 174.292 175.328 -0.081 0.000 1.174 257 H CA -0.938 55.089 56.048 -0.034 0.000 1.165 257 H CB 2.313 32.072 29.762 -0.006 0.000 1.820 257 H HN 0.715 nan 8.280 nan 0.000 0.558 258 S N 0.784 116.488 115.700 0.006 0.000 2.543 258 S HA 0.312 4.782 4.470 -0.000 0.000 0.299 258 S C 1.186 175.718 174.600 -0.114 0.000 1.125 258 S CA -0.218 57.908 58.200 -0.122 0.000 1.098 258 S CB -0.235 62.801 63.200 -0.273 0.000 1.063 258 S HN 0.706 nan 8.310 nan 0.000 0.493 259 A N 4.015 126.795 122.820 -0.067 0.000 2.139 259 A HA -0.068 4.252 4.320 -0.000 0.000 0.221 259 A C 2.091 179.607 177.584 -0.113 0.000 1.159 259 A CA 2.172 54.167 52.037 -0.069 0.000 0.662 259 A CB -1.210 17.756 19.000 -0.057 0.000 0.796 259 A HN 0.772 nan 8.150 nan 0.000 0.463 260 T N 0.113 114.570 114.554 -0.162 0.000 2.778 260 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 260 T C 1.776 176.310 174.700 -0.277 0.000 1.050 260 T CA 1.663 63.643 62.100 -0.200 0.000 1.137 260 T CB -0.089 68.639 68.868 -0.234 0.000 0.860 260 T HN 0.561 nan 8.240 nan 0.000 0.468 261 K N 0.421 120.594 120.400 -0.378 0.000 2.103 261 K HA 0.196 4.516 4.320 -0.000 0.000 0.215 261 K C 1.915 178.289 176.600 -0.377 0.000 1.027 261 K CA 0.729 56.670 56.287 -0.577 0.000 0.953 261 K CB -0.910 31.005 32.500 -0.974 0.000 0.904 261 K HN 0.250 nan 8.250 nan 0.000 0.454 262 F N 1.835 121.728 119.950 -0.095 0.000 2.147 262 F HA 0.084 4.611 4.527 -0.000 0.000 0.291 262 F C 2.503 178.292 175.800 -0.018 0.000 1.093 262 F CA 0.580 58.578 58.000 -0.004 0.000 1.263 262 F CB -0.890 38.143 39.000 0.055 0.000 1.036 262 F HN -0.046 nan 8.300 nan 0.000 0.481 263 L N -0.319 120.987 121.223 0.138 0.000 2.021 263 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 263 L C 2.627 179.522 176.870 0.042 0.000 1.074 263 L CA 1.761 56.624 54.840 0.039 0.000 0.760 263 L CB -1.429 40.607 42.059 -0.039 0.000 0.889 263 L HN 0.319 nan 8.230 nan 0.000 0.433 264 G N -1.561 107.253 108.800 0.023 0.000 2.411 264 G HA2 0.031 3.991 3.960 -0.000 0.000 0.213 264 G HA3 0.031 3.991 3.960 -0.000 0.000 0.213 264 G C 1.291 176.294 174.900 0.172 0.000 1.166 264 G CA 0.553 45.678 45.100 0.042 0.000 0.802 264 G HN 0.545 nan 8.290 nan 0.000 0.533 265 G N -0.366 108.487 108.800 0.088 0.000 2.380 265 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.298 265 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.298 265 G C 0.586 175.452 174.900 -0.056 0.000 0.989 265 G CA 1.375 46.505 45.100 0.050 0.000 0.836 265 G HN 0.677 nan 8.290 nan 0.000 0.511 266 H N -1.069 117.976 119.070 -0.042 0.000 3.233 266 H HA 0.224 4.780 4.556 -0.000 0.000 0.263 266 H C 1.301 176.591 175.328 -0.063 0.000 1.168 266 H CA -0.120 55.907 56.048 -0.035 0.000 1.159 266 H CB 0.421 30.167 29.762 -0.028 0.000 1.593 266 H HN 0.313 nan 8.280 nan 0.000 0.580 267 N N 1.959 120.650 118.700 -0.014 0.000 2.721 267 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 267 N C -0.630 174.847 175.510 -0.056 0.000 1.072 267 N CA 1.495 54.500 53.050 -0.075 0.000 0.710 267 N CB -0.990 37.432 38.487 -0.109 0.000 0.993 267 N HN 0.720 nan 8.380 nan 0.000 0.547 268 D N -1.773 118.614 120.400 -0.022 0.000 2.673 268 D HA 0.365 5.005 4.640 -0.000 0.000 0.278 268 D C 0.058 176.336 176.300 -0.037 0.000 1.393 268 D CA -0.462 53.522 54.000 -0.027 0.000 0.805 268 D CB 0.146 40.945 40.800 -0.001 0.000 1.110 268 D HN 0.088 nan 8.370 nan 0.000 0.476 269 V N -0.283 119.600 119.914 -0.051 0.000 3.022 269 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 269 V C -2.081 173.970 176.094 -0.071 0.000 1.584 269 V CA -0.858 61.411 62.300 -0.053 0.000 0.974 269 V CB 1.822 33.620 31.823 -0.043 0.000 1.219 269 V HN 0.145 nan 8.190 nan 0.000 0.450 270 L N 5.165 126.348 121.223 -0.067 0.000 2.325 270 L HA 1.028 5.368 4.340 -0.000 0.000 0.278 270 L C 0.067 176.897 176.870 -0.067 0.000 1.023 270 L CA -0.235 54.557 54.840 -0.079 0.000 0.811 270 L CB 1.626 43.642 42.059 -0.071 0.000 1.249 270 L HN 1.088 nan 8.230 nan 0.000 0.431 271 A N 1.593 124.366 122.820 -0.079 0.000 2.585 271 A HA 0.678 4.998 4.320 -0.000 0.000 0.299 271 A C -0.756 176.783 177.584 -0.074 0.000 1.047 271 A CA -0.105 51.894 52.037 -0.063 0.000 0.723 271 A CB 1.258 20.227 19.000 -0.051 0.000 1.275 271 A HN 0.797 nan 8.150 nan 0.000 0.408 272 G N -0.774 107.986 108.800 -0.066 0.000 2.600 272 G HA2 0.862 4.822 3.960 -0.000 0.000 0.303 272 G HA3 0.862 4.822 3.960 -0.000 0.000 0.303 272 G C -0.294 174.575 174.900 -0.052 0.000 1.253 272 G CA -0.178 44.882 45.100 -0.067 0.000 0.974 272 G HN 2.462 nan 8.290 nan 0.000 0.483 273 C N -0.696 118.586 119.300 -0.030 0.000 3.241 273 C HA 0.792 5.252 4.460 -0.000 0.000 0.348 273 C C -1.031 173.961 174.990 0.004 0.000 1.180 273 C CA -1.132 57.875 59.018 -0.019 0.000 1.273 273 C CB 0.222 27.965 27.740 0.005 0.000 1.620 273 C HN 0.733 nan 8.230 nan 0.000 0.510 274 I N 2.849 123.407 120.570 -0.019 0.000 2.545 274 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 274 I C -0.055 176.064 176.117 0.003 0.000 1.040 274 I CA -0.070 61.224 61.300 -0.011 0.000 1.068 274 I CB 2.481 40.455 38.000 -0.043 0.000 1.251 274 I HN 0.909 nan 8.210 nan 0.000 0.424 275 S N 2.893 118.607 115.700 0.023 0.000 2.570 275 S HA 1.000 5.470 4.470 -0.000 0.000 0.286 275 S C -0.193 174.421 174.600 0.023 0.000 1.099 275 S CA -0.735 57.481 58.200 0.026 0.000 0.913 275 S CB 2.437 65.667 63.200 0.049 0.000 1.085 275 S HN 1.094 nan 8.310 nan 0.000 0.480 276 G N 0.753 109.565 108.800 0.020 0.000 2.367 276 G HA2 0.426 4.386 3.960 -0.000 0.000 0.272 276 G HA3 0.426 4.386 3.960 -0.000 0.000 0.272 276 G C -3.584 171.326 174.900 0.017 0.000 1.271 276 G CA -0.707 44.406 45.100 0.022 0.000 0.893 276 G HN 0.565 nan 8.290 nan 0.000 0.485 277 P HA 0.243 nan 4.420 nan 0.000 0.271 277 P C 1.236 178.540 177.300 0.008 0.000 1.216 277 P CA -0.368 62.739 63.100 0.011 0.000 0.776 277 P CB 1.672 33.379 31.700 0.011 0.000 0.881 278 L N 2.795 124.021 121.223 0.005 0.000 1.971 278 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 278 L C 2.571 179.442 176.870 0.000 0.000 1.072 278 L CA 1.890 56.731 54.840 0.002 0.000 0.758 278 L CB -0.485 41.575 42.059 0.001 0.000 0.889 278 L HN 0.472 nan 8.230 nan 0.000 0.433 279 K N -0.206 120.195 120.400 0.001 0.000 2.207 279 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 279 K C 1.862 178.464 176.600 0.004 0.000 1.046 279 K CA 1.803 58.090 56.287 0.001 0.000 0.929 279 K CB -0.152 32.349 32.500 0.002 0.000 0.720 279 K HN 0.412 nan 8.250 nan 0.000 0.463 280 L N -0.745 120.482 121.223 0.006 0.000 2.187 280 L HA -0.086 4.254 4.340 -0.000 0.000 0.197 280 L C 2.402 179.271 176.870 -0.001 0.000 1.090 280 L CA 0.516 55.361 54.840 0.009 0.000 0.781 280 L CB -0.584 41.486 42.059 0.019 0.000 0.956 280 L HN -0.021 nan 8.230 nan 0.000 0.463 281 V N 0.431 120.343 119.914 -0.004 0.000 2.317 281 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 281 V C 2.705 178.784 176.094 -0.026 0.000 1.065 281 V CA 2.665 64.955 62.300 -0.016 0.000 1.049 281 V CB -0.322 31.493 31.823 -0.013 0.000 0.651 281 V HN 0.723 nan 8.190 nan 0.000 0.450 282 S N -0.843 114.846 115.700 -0.019 0.000 2.365 282 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 282 S C 1.910 176.492 174.600 -0.029 0.000 1.039 282 S CA 1.640 59.826 58.200 -0.024 0.000 1.033 282 S CB -0.824 62.369 63.200 -0.013 0.000 0.887 282 S HN 0.739 nan 8.310 nan 0.000 0.447 283 E N 1.286 121.476 120.200 -0.017 0.000 2.147 283 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 283 E C 2.079 178.670 176.600 -0.015 0.000 1.005 283 E CA 1.583 57.977 56.400 -0.011 0.000 0.810 283 E CB -0.397 29.302 29.700 -0.002 0.000 0.736 283 E HN 0.693 nan 8.360 nan 0.000 0.460 284 I N -0.029 120.527 120.570 -0.023 0.000 2.233 284 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 284 I C 2.718 178.817 176.117 -0.031 0.000 1.093 284 I CA 0.833 62.118 61.300 -0.025 0.000 1.380 284 I CB -0.410 37.565 38.000 -0.043 0.000 1.067 284 I HN -0.002 nan 8.210 nan 0.000 0.413 285 R N 1.798 122.254 120.500 -0.074 0.000 2.119 285 R HA -0.238 4.102 4.340 -0.000 0.000 0.246 285 R C 2.060 178.218 176.300 -0.237 0.000 1.146 285 R CA 2.148 58.160 56.100 -0.147 0.000 0.962 285 R CB -0.321 29.880 30.300 -0.164 0.000 0.863 285 R HN 0.322 nan 8.270 nan 0.000 0.442 286 N N 0.373 118.994 118.700 -0.131 0.000 2.013 286 N HA -0.194 4.546 4.740 -0.000 0.000 0.195 286 N C 1.564 177.081 175.510 0.011 0.000 1.051 286 N CA 1.593 54.609 53.050 -0.057 0.000 0.851 286 N CB -0.633 37.848 38.487 -0.009 0.000 1.044 286 N HN 0.229 nan 8.380 nan 0.000 0.422 287 L N 0.764 122.004 121.223 0.027 0.000 2.129 287 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 287 L C 2.165 179.091 176.870 0.093 0.000 1.087 287 L CA 1.884 56.757 54.840 0.056 0.000 0.757 287 L CB -1.106 40.980 42.059 0.047 0.000 0.896 287 L HN 0.343 nan 8.230 nan 0.000 0.434 288 H N -0.923 118.134 119.070 -0.023 0.000 2.319 288 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 288 H C 2.164 177.564 175.328 0.121 0.000 1.092 288 H CA 2.442 58.493 56.048 0.005 0.000 1.302 288 H CB -0.483 29.242 29.762 -0.063 0.000 1.373 288 H HN 0.634 nan 8.280 nan 0.000 0.497 289 H N -1.144 117.938 119.070 0.020 0.000 2.492 289 H HA -0.092 4.464 4.556 -0.000 0.000 0.296 289 H C 2.001 177.369 175.328 0.067 0.000 1.095 289 H CA 0.983 57.064 56.048 0.056 0.000 1.281 289 H CB 0.171 29.986 29.762 0.089 0.000 1.374 289 H HN 0.374 nan 8.280 nan 0.000 0.545 290 I N -0.107 120.552 120.570 0.148 0.000 2.385 290 I HA -0.174 3.996 4.170 -0.000 0.000 0.244 290 I C 1.903 178.053 176.117 0.055 0.000 1.089 290 I CA 0.462 61.821 61.300 0.098 0.000 1.410 290 I CB 0.041 38.086 38.000 0.075 0.000 1.117 290 I HN 0.179 nan 8.210 nan 0.000 0.429 291 L N 1.048 122.295 121.223 0.041 0.000 2.265 291 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 291 L C 1.038 177.912 176.870 0.007 0.000 1.117 291 L CA 0.815 55.675 54.840 0.033 0.000 0.782 291 L CB -1.436 40.655 42.059 0.054 0.000 0.914 291 L HN 0.550 nan 8.230 nan 0.000 0.441 292 G N 0.785 109.556 108.800 -0.047 0.000 2.354 292 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.278 292 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.278 292 G C 0.502 175.380 174.900 -0.037 0.000 0.953 292 G CA 0.230 45.291 45.100 -0.064 0.000 1.346 292 G HN 0.551 nan 8.290 nan 0.000 0.467 293 G N -0.064 108.704 108.800 -0.053 0.000 4.144 293 G HA2 0.718 4.678 3.960 -0.000 0.000 0.297 293 G HA3 0.718 4.678 3.960 -0.000 0.000 0.297 293 G C 0.773 175.789 174.900 0.194 0.000 1.090 293 G CA 0.837 45.995 45.100 0.097 0.000 0.870 293 G HN 1.769 nan 8.290 nan 0.000 0.532 294 A N 0.244 123.133 122.820 0.115 0.000 2.586 294 A HA 0.380 4.700 4.320 -0.000 0.000 0.231 294 A C 0.112 177.771 177.584 0.126 0.000 1.055 294 A CA 0.090 52.238 52.037 0.185 0.000 0.756 294 A CB 0.435 19.505 19.000 0.116 0.000 0.988 294 A HN 0.865 nan 8.150 nan 0.000 0.509 295 L N 2.636 123.932 121.223 0.122 0.000 2.292 295 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 295 L C 0.504 177.394 176.870 0.032 0.000 1.065 295 L CA -0.441 54.434 54.840 0.059 0.000 0.806 295 L CB 0.759 42.845 42.059 0.045 0.000 1.175 295 L HN 0.823 nan 8.230 nan 0.000 0.431 296 N N 5.620 124.325 118.700 0.009 0.000 2.492 296 N HA 0.083 4.823 4.740 -0.000 0.000 0.262 296 N C -1.981 173.525 175.510 -0.008 0.000 1.202 296 N CA -1.070 51.974 53.050 -0.011 0.000 0.926 296 N CB 1.510 39.985 38.487 -0.019 0.000 1.078 296 N HN 0.466 nan 8.380 nan 0.000 0.454 297 P HA -0.160 nan 4.420 nan 0.000 0.214 297 P C 0.998 178.310 177.300 0.019 0.000 1.169 297 P CA 1.455 64.548 63.100 -0.011 0.000 0.908 297 P CB 0.158 31.832 31.700 -0.044 0.000 0.791 298 N N -0.493 118.206 118.700 -0.001 0.000 2.091 298 N HA -0.226 4.514 4.740 -0.000 0.000 0.193 298 N C 1.690 177.234 175.510 0.056 0.000 1.021 298 N CA 1.874 54.935 53.050 0.019 0.000 0.862 298 N CB -0.799 37.679 38.487 -0.015 0.000 1.018 298 N HN 0.117 nan 8.380 nan 0.000 0.429 299 A N 1.445 124.279 122.820 0.023 0.000 1.835 299 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 299 A C 2.501 180.096 177.584 0.018 0.000 1.199 299 A CA 2.275 54.318 52.037 0.011 0.000 0.615 299 A CB -1.157 17.840 19.000 -0.005 0.000 0.838 299 A HN 0.333 nan 8.150 nan 0.000 0.444 300 A N -1.434 121.400 122.820 0.023 0.000 1.915 300 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 300 A C 2.175 179.774 177.584 0.025 0.000 1.198 300 A CA 2.224 54.272 52.037 0.018 0.000 0.647 300 A CB -1.052 17.966 19.000 0.029 0.000 0.825 300 A HN 0.852 nan 8.150 nan 0.000 0.456 301 Y N 0.287 120.559 120.300 -0.047 0.000 2.114 301 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 301 Y C 2.105 177.966 175.900 -0.065 0.000 1.143 301 Y CA 1.908 59.977 58.100 -0.052 0.000 1.135 301 Y CB -0.447 37.982 38.460 -0.052 0.000 0.980 301 Y HN 0.231 nan 8.280 nan 0.000 0.499 302 L N -0.243 120.986 121.223 0.009 0.000 2.021 302 L HA -0.333 4.007 4.340 -0.000 0.000 0.215 302 L C 2.469 179.212 176.870 -0.211 0.000 1.074 302 L CA 1.976 56.751 54.840 -0.109 0.000 0.760 302 L CB -0.737 41.301 42.059 -0.035 0.000 0.889 302 L HN 0.356 nan 8.230 nan 0.000 0.433 303 I N -0.337 120.145 120.570 -0.145 0.000 2.142 303 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 303 I C 2.456 178.465 176.117 -0.180 0.000 1.078 303 I CA 1.487 62.710 61.300 -0.129 0.000 1.343 303 I CB -0.218 37.732 38.000 -0.084 0.000 1.046 303 I HN 0.165 nan 8.210 nan 0.000 0.405 304 I N 0.155 120.589 120.570 -0.226 0.000 2.194 304 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 304 I C 2.791 178.711 176.117 -0.329 0.000 1.093 304 I CA 1.369 62.515 61.300 -0.257 0.000 1.355 304 I CB -0.506 37.329 38.000 -0.274 0.000 1.046 304 I HN 0.234 nan 8.210 nan 0.000 0.413 305 R N 0.904 121.100 120.500 -0.505 0.000 2.096 305 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 305 R C 2.290 178.435 176.300 -0.259 0.000 1.127 305 R CA 1.635 57.464 56.100 -0.453 0.000 0.968 305 R CB -0.496 29.471 30.300 -0.554 0.000 0.861 305 R HN 0.469 nan 8.270 nan 0.000 0.440 306 G N 0.654 109.318 108.800 -0.227 0.000 2.404 306 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 306 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 306 G C 1.457 176.360 174.900 0.004 0.000 1.174 306 G CA 0.503 45.550 45.100 -0.089 0.000 0.780 306 G HN 0.216 nan 8.290 nan 0.000 0.537 307 M N 0.595 120.170 119.600 -0.041 0.000 2.530 307 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 307 M C 2.109 178.402 176.300 -0.012 0.000 1.067 307 M CA 0.781 56.067 55.300 -0.023 0.000 1.071 307 M CB -0.330 32.227 32.600 -0.072 0.000 1.405 307 M HN 0.086 nan 8.290 nan 0.000 0.478 308 K N 0.352 120.731 120.400 -0.035 0.000 2.280 308 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 308 K C 1.645 178.316 176.600 0.119 0.000 1.047 308 K CA 1.682 57.958 56.287 -0.019 0.000 0.942 308 K CB -0.348 32.116 32.500 -0.059 0.000 0.739 308 K HN 0.490 nan 8.250 nan 0.000 0.457 309 T N -2.197 112.439 114.554 0.137 0.000 3.252 309 T HA 0.135 4.485 4.350 -0.000 0.000 0.286 309 T C 1.321 176.134 174.700 0.188 0.000 1.013 309 T CA -0.404 61.789 62.100 0.155 0.000 0.914 309 T CB 0.080 68.998 68.868 0.084 0.000 1.131 309 T HN -0.108 nan 8.240 nan 0.000 0.529 310 L N 3.357 124.734 121.223 0.257 0.000 1.944 310 L HA -0.163 4.177 4.340 -0.000 0.000 0.218 310 L C 2.712 179.726 176.870 0.241 0.000 1.075 310 L CA 2.611 57.571 54.840 0.200 0.000 0.767 310 L CB -0.953 41.170 42.059 0.106 0.000 0.890 310 L HN 0.621 nan 8.230 nan 0.000 0.434 311 H N -0.641 118.429 119.070 -0.001 0.000 2.252 311 H HA -0.240 4.316 4.556 -0.000 0.000 0.292 311 H C 2.322 177.659 175.328 0.014 0.000 1.082 311 H CA 2.167 58.214 56.048 -0.001 0.000 1.229 311 H CB -1.566 28.197 29.762 0.000 0.000 1.353 311 H HN 0.322 nan 8.280 nan 0.000 0.488 312 L N 0.801 121.731 121.223 -0.488 0.000 2.030 312 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 312 L C 2.944 179.762 176.870 -0.088 0.000 1.082 312 L CA 2.275 56.918 54.840 -0.329 0.000 0.785 312 L CB -0.814 41.032 42.059 -0.356 0.000 0.895 312 L HN 0.341 nan 8.230 nan 0.000 0.439 313 R N -1.131 119.359 120.500 -0.017 0.000 2.075 313 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 313 R C 2.195 178.539 176.300 0.073 0.000 1.140 313 R CA 1.407 57.538 56.100 0.052 0.000 0.928 313 R CB -0.602 29.754 30.300 0.093 0.000 0.834 313 R HN 0.173 nan 8.270 nan 0.000 0.429 314 V N 1.530 121.480 119.914 0.059 0.000 2.277 314 V HA -0.370 3.750 4.120 -0.000 0.000 0.253 314 V C 2.429 178.542 176.094 0.032 0.000 1.067 314 V CA 2.016 64.322 62.300 0.011 0.000 1.047 314 V CB -0.692 31.107 31.823 -0.040 0.000 0.649 314 V HN 0.424 nan 8.190 nan 0.000 0.447 315 Q N -0.686 119.131 119.800 0.028 0.000 1.967 315 Q HA -0.374 3.966 4.340 -0.000 0.000 0.210 315 Q C 2.432 178.458 176.000 0.043 0.000 1.005 315 Q CA 2.635 58.455 55.803 0.028 0.000 0.862 315 Q CB -0.314 28.430 28.738 0.010 0.000 0.939 315 Q HN 0.694 nan 8.270 nan 0.000 0.417 316 Q N 0.333 120.157 119.800 0.040 0.000 2.118 316 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 316 Q C 1.901 177.957 176.000 0.093 0.000 0.998 316 Q CA 2.333 58.169 55.803 0.055 0.000 0.872 316 Q CB -0.158 28.615 28.738 0.059 0.000 0.925 316 Q HN 0.398 nan 8.270 nan 0.000 0.414 317 Q N -0.557 119.324 119.800 0.135 0.000 2.084 317 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 317 Q C 1.939 178.058 176.000 0.198 0.000 0.978 317 Q CA 1.300 57.230 55.803 0.213 0.000 0.844 317 Q CB -0.297 28.614 28.738 0.288 0.000 0.898 317 Q HN 0.470 nan 8.270 nan 0.000 0.426 318 N N 0.602 119.396 118.700 0.156 0.000 2.104 318 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 318 N C 1.887 177.494 175.510 0.162 0.000 1.024 318 N CA 1.343 54.511 53.050 0.196 0.000 0.853 318 N CB -0.270 38.301 38.487 0.140 0.000 1.008 318 N HN 0.089 nan 8.380 nan 0.000 0.424 319 S N 0.201 115.945 115.700 0.073 0.000 2.349 319 S HA -0.097 4.373 4.470 -0.000 0.000 0.216 319 S C 2.063 176.609 174.600 -0.090 0.000 1.033 319 S CA 1.682 59.874 58.200 -0.013 0.000 1.021 319 S CB -0.866 62.302 63.200 -0.054 0.000 0.968 319 S HN 0.380 nan 8.310 nan 0.000 0.426 320 T N 2.865 117.378 114.554 -0.069 0.000 2.653 320 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 320 T C 1.988 176.468 174.700 -0.366 0.000 1.037 320 T CA 1.604 63.651 62.100 -0.089 0.000 1.159 320 T CB -0.842 68.019 68.868 -0.012 0.000 0.859 320 T HN 0.486 nan 8.240 nan 0.000 0.449 321 A N 1.516 124.165 122.820 -0.286 0.000 1.842 321 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 321 A C 2.208 179.469 177.584 -0.539 0.000 1.206 321 A CA 1.838 53.652 52.037 -0.371 0.000 0.630 321 A CB -1.171 17.853 19.000 0.040 0.000 0.839 321 A HN 0.373 nan 8.150 nan 0.000 0.447 322 L N 0.310 121.318 121.223 -0.359 0.000 1.957 322 L HA -0.284 4.056 4.340 -0.000 0.000 0.228 322 L C 2.687 179.410 176.870 -0.245 0.000 1.086 322 L CA 2.655 57.334 54.840 -0.268 0.000 0.796 322 L CB -0.981 41.078 42.059 0.001 0.000 0.900 322 L HN 0.502 nan 8.230 nan 0.000 0.439 323 R N -1.235 119.143 120.500 -0.205 0.000 2.143 323 R HA -0.272 4.068 4.340 -0.000 0.000 0.239 323 R C 2.081 178.328 176.300 -0.088 0.000 1.126 323 R CA 1.964 57.957 56.100 -0.179 0.000 0.927 323 R CB -1.164 28.901 30.300 -0.391 0.000 0.860 323 R HN 0.399 nan 8.270 nan 0.000 0.433 324 M N 0.533 120.082 119.600 -0.084 0.000 2.195 324 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 324 M C 2.432 178.615 176.300 -0.194 0.000 1.066 324 M CA 1.697 56.889 55.300 -0.180 0.000 1.089 324 M CB -1.287 30.956 32.600 -0.595 0.000 1.377 324 M HN 0.307 nan 8.290 nan 0.000 0.411 325 A N 0.125 122.798 122.820 -0.246 0.000 1.841 325 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 325 A C 2.060 179.575 177.584 -0.116 0.000 1.199 325 A CA 1.931 53.854 52.037 -0.191 0.000 0.621 325 A CB -0.782 18.020 19.000 -0.330 0.000 0.835 325 A HN 0.578 nan 8.150 nan 0.000 0.445 326 E N -0.234 119.902 120.200 -0.107 0.000 2.033 326 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 326 E C 1.954 178.516 176.600 -0.063 0.000 1.011 326 E CA 1.512 57.868 56.400 -0.074 0.000 0.815 326 E CB -0.502 29.156 29.700 -0.070 0.000 0.755 326 E HN 0.665 nan 8.360 nan 0.000 0.451 327 I N 1.194 121.731 120.570 -0.055 0.000 2.181 327 I HA -0.341 3.829 4.170 -0.000 0.000 0.247 327 I C 2.528 178.616 176.117 -0.048 0.000 1.081 327 I CA 1.200 62.480 61.300 -0.033 0.000 1.340 327 I CB -0.318 37.678 38.000 -0.007 0.000 1.036 327 I HN 0.159 nan 8.210 nan 0.000 0.417 328 L N 0.102 121.259 121.223 -0.111 0.000 2.072 328 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 328 L C 2.632 179.440 176.870 -0.104 0.000 1.079 328 L CA 1.490 56.219 54.840 -0.185 0.000 0.752 328 L CB -0.481 41.370 42.059 -0.346 0.000 0.906 328 L HN 0.300 nan 8.230 nan 0.000 0.436 329 E N 0.447 120.604 120.200 -0.072 0.000 2.085 329 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 329 E C 2.043 178.621 176.600 -0.037 0.000 0.994 329 E CA 1.456 57.831 56.400 -0.043 0.000 0.801 329 E CB -0.015 29.660 29.700 -0.041 0.000 0.743 329 E HN 0.439 nan 8.360 nan 0.000 0.453 330 A N 0.570 123.369 122.820 -0.035 0.000 2.119 330 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 330 A C 1.060 178.623 177.584 -0.035 0.000 1.153 330 A CA 0.401 52.413 52.037 -0.041 0.000 0.692 330 A CB -0.540 18.433 19.000 -0.045 0.000 0.799 330 A HN 0.414 nan 8.150 nan 0.000 0.458 331 H N 0.844 119.856 119.070 -0.097 0.000 2.848 331 H HA 0.086 4.642 4.556 -0.000 0.000 0.341 331 H C -1.418 173.858 175.328 -0.086 0.000 1.060 331 H CA -1.073 54.916 56.048 -0.099 0.000 1.444 331 H CB 1.259 30.939 29.762 -0.137 0.000 1.446 331 H HN 0.129 nan 8.280 nan 0.000 0.583 332 P HA -0.115 nan 4.420 nan 0.000 0.216 332 P C 0.918 178.271 177.300 0.089 0.000 1.153 332 P CA 1.293 64.360 63.100 -0.055 0.000 0.848 332 P CB 0.418 32.030 31.700 -0.146 0.000 0.787 333 K N -0.549 120.027 120.400 0.293 0.000 2.439 333 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 333 K C 0.391 177.027 176.600 0.060 0.000 1.041 333 K CA 0.221 56.601 56.287 0.155 0.000 0.970 333 K CB -0.197 32.374 32.500 0.120 0.000 0.773 333 K HN -0.012 nan 8.250 nan 0.000 0.479 334 V N 1.839 121.802 119.914 0.082 0.000 2.339 334 V HA 0.121 4.241 4.120 -0.000 0.000 0.261 334 V C 1.206 177.338 176.094 0.064 0.000 1.058 334 V CA -0.122 62.192 62.300 0.023 0.000 0.897 334 V CB 0.937 32.723 31.823 -0.062 0.000 1.052 334 V HN 0.211 nan 8.190 nan 0.000 0.480 335 R N 2.400 122.959 120.500 0.100 0.000 2.082 335 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 335 R C 0.731 177.086 176.300 0.092 0.000 1.136 335 R CA 1.373 57.525 56.100 0.088 0.000 0.935 335 R CB 0.133 30.502 30.300 0.116 0.000 0.842 335 R HN 0.733 nan 8.270 nan 0.000 0.430 336 H N -1.530 117.571 119.070 0.052 0.000 2.928 336 H HA 0.475 5.031 4.556 -0.000 0.000 0.371 336 H C -1.708 173.615 175.328 -0.008 0.000 1.186 336 H CA -0.945 55.072 56.048 -0.053 0.000 1.134 336 H CB 1.974 31.659 29.762 -0.127 0.000 1.824 336 H HN -0.090 nan 8.280 nan 0.000 0.554 337 V N 4.323 124.447 119.914 0.350 0.000 2.623 337 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 337 V C -1.285 174.781 176.094 -0.047 0.000 1.054 337 V CA -0.675 61.735 62.300 0.183 0.000 0.882 337 V CB 1.535 33.453 31.823 0.159 0.000 1.002 337 V HN 0.591 nan 8.190 nan 0.000 0.424 338 Y N 4.529 124.974 120.300 0.242 0.000 2.331 338 Y HA 0.766 5.316 4.550 -0.000 0.000 0.338 338 Y C -0.574 175.580 175.900 0.424 0.000 0.992 338 Y CA -0.970 57.274 58.100 0.240 0.000 1.121 338 Y CB 1.525 40.087 38.460 0.171 0.000 1.184 338 Y HN 0.638 nan 8.280 nan 0.000 0.469 339 Y N 4.753 125.325 120.300 0.454 0.000 2.273 339 Y HA 0.242 4.791 4.550 -0.000 0.000 0.316 339 Y C -2.567 173.427 175.900 0.158 0.000 1.294 339 Y CA -2.330 55.937 58.100 0.279 0.000 1.198 339 Y CB 1.837 40.398 38.460 0.169 0.000 1.299 339 Y HN 0.279 nan 8.280 nan 0.000 0.413 340 P HA -0.100 nan 4.420 nan 0.000 0.220 340 P C 1.399 178.372 177.300 -0.544 0.000 1.144 340 P CA 2.265 65.028 63.100 -0.562 0.000 0.800 340 P CB 0.257 31.788 31.700 -0.281 0.000 0.772 341 G N -0.846 107.333 108.800 -1.035 0.000 2.422 341 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 341 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 341 G C 0.560 175.245 174.900 -0.358 0.000 1.140 341 G CA 0.219 44.614 45.100 -1.175 0.000 0.775 341 G HN 0.224 nan 8.290 nan 0.000 0.545 342 L N 0.219 121.371 121.223 -0.118 0.000 2.439 342 L HA 0.188 4.528 4.340 -0.000 0.000 0.261 342 L C 1.656 178.171 176.870 -0.591 0.000 1.153 342 L CA -0.557 54.157 54.840 -0.210 0.000 0.808 342 L CB 0.881 42.932 42.059 -0.014 0.000 1.126 342 L HN 0.142 nan 8.230 nan 0.000 0.460 343 Q N 0.519 119.945 119.800 -0.622 0.000 2.245 343 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 343 Q C 1.964 177.848 176.000 -0.193 0.000 0.955 343 Q CA 1.326 56.742 55.803 -0.645 0.000 0.870 343 Q CB -0.031 28.522 28.738 -0.308 0.000 0.945 343 Q HN 0.842 nan 8.270 nan 0.000 0.461 344 S N 0.461 116.092 115.700 -0.114 0.000 2.465 344 S HA -0.130 4.340 4.470 -0.000 0.000 0.241 344 S C 0.826 175.458 174.600 0.053 0.000 1.000 344 S CA 0.549 58.730 58.200 -0.032 0.000 0.964 344 S CB -0.434 62.740 63.200 -0.043 0.000 0.763 344 S HN 0.371 nan 8.310 nan 0.000 0.512 345 H N 3.176 122.257 119.070 0.020 0.000 2.722 345 H HA 0.180 4.736 4.556 -0.000 0.000 0.328 345 H C -1.854 173.577 175.328 0.171 0.000 1.067 345 H CA -1.874 54.243 56.048 0.115 0.000 1.447 345 H CB 1.159 31.003 29.762 0.136 0.000 1.469 345 H HN -0.055 nan 8.280 nan 0.000 0.544 346 P HA -0.203 nan 4.420 nan 0.000 0.214 346 P C 0.670 178.238 177.300 0.448 0.000 1.172 346 P CA 1.640 64.880 63.100 0.234 0.000 0.925 346 P CB 0.268 32.029 31.700 0.101 0.000 0.793 347 E N -1.573 118.950 120.200 0.538 0.000 2.359 347 E HA -0.088 4.262 4.350 -0.000 0.000 0.187 347 E C 1.397 178.108 176.600 0.184 0.000 1.081 347 E CA 0.062 56.635 56.400 0.287 0.000 0.929 347 E CB -1.099 28.682 29.700 0.134 0.000 1.086 347 E HN 0.444 nan 8.360 nan 0.000 0.462 348 H N 3.199 122.455 119.070 0.310 0.000 2.357 348 H HA -0.229 4.327 4.556 -0.000 0.000 0.296 348 H C 2.117 177.544 175.328 0.165 0.000 1.108 348 H CA 2.708 58.853 56.048 0.161 0.000 1.273 348 H CB -0.097 29.771 29.762 0.177 0.000 1.367 348 H HN 0.412 nan 8.280 nan 0.000 0.498 349 H N -0.424 118.619 119.070 -0.045 0.000 2.353 349 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 349 H C 2.450 177.729 175.328 -0.082 0.000 1.090 349 H CA 1.630 57.618 56.048 -0.100 0.000 1.327 349 H CB -1.052 28.716 29.762 0.010 0.000 1.383 349 H HN 0.506 nan 8.280 nan 0.000 0.508 350 I N 1.443 121.633 120.570 -0.633 0.000 2.179 350 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 350 I C 3.086 179.083 176.117 -0.200 0.000 1.088 350 I CA 1.106 62.172 61.300 -0.390 0.000 1.357 350 I CB -0.602 37.164 38.000 -0.391 0.000 1.051 350 I HN 0.309 nan 8.210 nan 0.000 0.409 351 A N 1.450 124.171 122.820 -0.165 0.000 1.917 351 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 351 A C 2.343 179.897 177.584 -0.049 0.000 1.182 351 A CA 1.997 53.998 52.037 -0.061 0.000 0.633 351 A CB -0.548 18.502 19.000 0.083 0.000 0.819 351 A HN 0.408 nan 8.150 nan 0.000 0.448 352 K N -0.133 120.222 120.400 -0.074 0.000 2.097 352 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 352 K C 2.149 178.710 176.600 -0.065 0.000 1.050 352 K CA 1.550 57.812 56.287 -0.043 0.000 0.938 352 K CB -0.199 32.239 32.500 -0.102 0.000 0.718 352 K HN 0.754 nan 8.250 nan 0.000 0.442 353 K N 1.582 121.937 120.400 -0.076 0.000 2.155 353 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 353 K C 1.951 178.512 176.600 -0.065 0.000 1.052 353 K CA 1.583 57.836 56.287 -0.056 0.000 0.948 353 K CB 0.010 32.482 32.500 -0.047 0.000 0.728 353 K HN 0.248 nan 8.250 nan 0.000 0.448 354 Q N -0.324 119.424 119.800 -0.088 0.000 2.350 354 Q HA 0.257 4.596 4.340 -0.000 0.000 0.225 354 Q C 0.475 176.404 176.000 -0.118 0.000 0.878 354 Q CA -0.227 55.526 55.803 -0.084 0.000 0.935 354 Q CB 0.270 28.966 28.738 -0.069 0.000 1.099 354 Q HN 0.202 nan 8.270 nan 0.000 0.527 355 M N 1.072 120.564 119.600 -0.181 0.000 2.654 355 M HA 0.294 4.774 4.480 -0.000 0.000 0.310 355 M C 0.293 176.400 176.300 -0.321 0.000 1.211 355 M CA -0.186 54.944 55.300 -0.283 0.000 0.947 355 M CB 2.131 34.465 32.600 -0.444 0.000 1.647 355 M HN 0.134 nan 8.290 nan 0.000 0.481 356 T N -2.591 111.763 114.554 -0.334 0.000 3.043 356 T HA 0.479 4.829 4.350 -0.000 0.000 0.272 356 T C 0.217 174.718 174.700 -0.332 0.000 0.990 356 T CA 0.076 62.022 62.100 -0.256 0.000 0.897 356 T CB 0.220 69.006 68.868 -0.137 0.000 1.111 356 T HN 0.839 nan 8.240 nan 0.000 0.529 357 G N 0.010 108.471 108.800 -0.565 0.000 2.645 357 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 357 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 357 G C -1.262 173.103 174.900 -0.892 0.000 1.415 357 G CA -0.894 43.908 45.100 -0.496 0.000 0.785 357 G HN 0.116 nan 8.290 nan 0.000 0.483 358 F N 0.753 120.694 119.950 -0.014 0.000 2.811 358 F HA 0.522 5.049 4.527 -0.000 0.000 0.342 358 F C 1.221 177.009 175.800 -0.021 0.000 1.203 358 F CA 0.055 57.957 58.000 -0.163 0.000 1.173 358 F CB 0.944 39.648 39.000 -0.492 0.000 1.094 358 F HN 1.154 nan 8.300 nan 0.000 0.510 359 G N 0.784 109.679 108.800 0.159 0.000 2.804 359 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.230 359 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.230 359 G C 0.744 175.908 174.900 0.441 0.000 1.386 359 G CA -0.290 44.932 45.100 0.204 0.000 0.875 359 G HN 0.771 nan 8.290 nan 0.000 0.557 360 G N -0.789 108.337 108.800 0.543 0.000 3.774 360 G HA2 0.730 4.690 3.960 -0.000 0.000 0.287 360 G HA3 0.730 4.690 3.960 -0.000 0.000 0.287 360 G C 0.304 175.628 174.900 0.706 0.000 1.030 360 G CA 1.217 46.690 45.100 0.622 0.000 0.824 360 G HN 1.865 nan 8.290 nan 0.000 0.518 361 A N 0.221 123.424 122.820 0.639 0.000 2.317 361 A HA 0.813 5.133 4.320 -0.000 0.000 0.327 361 A C -1.020 176.832 177.584 0.446 0.000 1.178 361 A CA -0.500 51.801 52.037 0.440 0.000 0.817 361 A CB 1.979 21.139 19.000 0.267 0.000 1.189 361 A HN 0.379 nan 8.150 nan 0.000 0.489 362 V N 1.720 121.854 119.914 0.366 0.000 2.733 362 V HA 0.516 4.635 4.120 -0.000 0.000 0.306 362 V C -0.023 176.300 176.094 0.381 0.000 1.084 362 V CA -0.473 62.087 62.300 0.433 0.000 0.905 362 V CB 2.104 34.211 31.823 0.474 0.000 1.010 362 V HN 0.909 nan 8.190 nan 0.000 0.424 363 S N 4.277 120.205 115.700 0.379 0.000 2.537 363 S HA 0.967 5.437 4.470 -0.000 0.000 0.301 363 S C -0.928 174.009 174.600 0.561 0.000 1.092 363 S CA -0.473 57.886 58.200 0.266 0.000 1.048 363 S CB 1.419 64.651 63.200 0.053 0.000 1.053 363 S HN 0.749 nan 8.310 nan 0.000 0.501 364 F N -0.654 119.498 119.950 0.337 0.000 2.688 364 F HA 0.548 5.075 4.527 -0.000 0.000 0.308 364 F C -1.164 174.805 175.800 0.281 0.000 1.117 364 F CA -1.076 57.130 58.000 0.343 0.000 0.976 364 F CB 0.865 39.999 39.000 0.224 0.000 1.291 364 F HN 0.399 nan 8.300 nan 0.000 0.439 365 E N 2.397 122.863 120.200 0.443 0.000 2.197 365 E HA 0.551 4.901 4.350 -0.000 0.000 0.281 365 E C -0.981 175.802 176.600 0.304 0.000 0.995 365 E CA -1.178 55.396 56.400 0.291 0.000 0.808 365 E CB 2.730 32.600 29.700 0.284 0.000 1.093 365 E HN 0.476 nan 8.360 nan 0.000 0.394 366 V N 2.118 122.164 119.914 0.220 0.000 2.607 366 V HA -0.021 4.099 4.120 -0.000 0.000 0.289 366 V C 0.331 176.485 176.094 0.100 0.000 1.053 366 V CA -0.401 61.989 62.300 0.151 0.000 0.996 366 V CB 1.305 33.187 31.823 0.099 0.000 0.995 366 V HN 0.709 nan 8.190 nan 0.000 0.476 367 D N 3.064 123.502 120.400 0.063 0.000 2.597 367 D HA 0.431 5.071 4.640 -0.000 0.000 0.228 367 D C 0.377 176.706 176.300 0.049 0.000 1.120 367 D CA 0.902 54.935 54.000 0.055 0.000 1.083 367 D CB -0.488 40.338 40.800 0.043 0.000 1.116 367 D HN 0.798 nan 8.370 nan 0.000 0.487 368 G N 1.270 110.107 108.800 0.062 0.000 2.561 368 G HA2 0.305 4.265 3.960 -0.000 0.000 0.310 368 G HA3 0.305 4.265 3.960 -0.000 0.000 0.310 368 G C -1.458 173.482 174.900 0.067 0.000 1.292 368 G CA -0.643 44.493 45.100 0.060 0.000 0.811 368 G HN 0.304 nan 8.290 nan 0.000 0.482 369 D N -0.663 119.777 120.400 0.066 0.000 2.449 369 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 369 D C 1.521 177.867 176.300 0.077 0.000 1.050 369 D CA -0.799 53.242 54.000 0.069 0.000 1.024 369 D CB 1.424 42.261 40.800 0.062 0.000 1.218 369 D HN 0.350 nan 8.370 nan 0.000 0.566 370 L N -0.028 121.245 121.223 0.084 0.000 1.987 370 L HA -0.243 4.097 4.340 -0.000 0.000 0.230 370 L C 2.134 179.042 176.870 0.063 0.000 1.089 370 L CA 1.803 56.695 54.840 0.087 0.000 0.802 370 L CB -0.845 41.288 42.059 0.123 0.000 0.905 370 L HN 0.492 nan 8.230 nan 0.000 0.441 371 L N -0.223 121.036 121.223 0.059 0.000 2.013 371 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 371 L C 2.635 179.536 176.870 0.051 0.000 1.073 371 L CA 2.451 57.316 54.840 0.042 0.000 0.753 371 L CB -1.521 40.564 42.059 0.044 0.000 0.890 371 L HN 0.413 nan 8.230 nan 0.000 0.432 372 T N -0.788 113.805 114.554 0.064 0.000 2.622 372 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 372 T C 1.806 176.575 174.700 0.115 0.000 1.047 372 T CA 2.098 64.245 62.100 0.079 0.000 1.159 372 T CB -0.293 68.618 68.868 0.072 0.000 0.863 372 T HN 0.387 nan 8.240 nan 0.000 0.422 373 T N 2.236 116.862 114.554 0.121 0.000 2.653 373 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 373 T C 2.301 177.108 174.700 0.178 0.000 1.035 373 T CA 1.460 63.667 62.100 0.179 0.000 1.154 373 T CB -0.758 68.191 68.868 0.134 0.000 0.862 373 T HN 0.459 nan 8.240 nan 0.000 0.441 374 A N 1.668 124.536 122.820 0.080 0.000 1.873 374 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 374 A C 2.243 179.847 177.584 0.034 0.000 1.193 374 A CA 2.018 54.066 52.037 0.017 0.000 0.629 374 A CB -0.679 18.307 19.000 -0.024 0.000 0.826 374 A HN 0.422 nan 8.150 nan 0.000 0.447 375 K N -1.664 118.776 120.400 0.066 0.000 2.173 375 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 375 K C 1.727 178.407 176.600 0.132 0.000 1.046 375 K CA 1.774 58.106 56.287 0.075 0.000 0.929 375 K CB -0.339 32.210 32.500 0.082 0.000 0.720 375 K HN 0.545 nan 8.250 nan 0.000 0.453 376 F N 1.264 121.229 119.950 0.025 0.000 2.039 376 F HA -0.202 4.325 4.527 -0.000 0.000 0.294 376 F C 2.076 177.901 175.800 0.041 0.000 1.130 376 F CA 1.686 59.713 58.000 0.045 0.000 1.189 376 F CB -1.131 37.916 39.000 0.078 0.000 0.983 376 F HN -0.124 nan 8.300 nan 0.000 0.471 377 V N -0.064 119.586 119.914 -0.441 0.000 2.324 377 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 377 V C 2.044 177.954 176.094 -0.306 0.000 1.060 377 V CA 2.613 64.582 62.300 -0.553 0.000 1.042 377 V CB -1.187 30.438 31.823 -0.330 0.000 0.650 377 V HN 0.328 nan 8.190 nan 0.000 0.450 378 D N 0.996 121.300 120.400 -0.162 0.000 2.221 378 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 378 D C 2.205 178.453 176.300 -0.086 0.000 0.982 378 D CA 1.857 55.795 54.000 -0.104 0.000 0.857 378 D CB -0.345 40.423 40.800 -0.054 0.000 0.934 378 D HN 0.676 nan 8.370 nan 0.000 0.475 379 A N 0.125 122.904 122.820 -0.069 0.000 1.968 379 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 379 A C 1.198 178.753 177.584 -0.049 0.000 1.169 379 A CA 0.143 52.168 52.037 -0.020 0.000 0.638 379 A CB -0.464 18.579 19.000 0.072 0.000 0.812 379 A HN 0.189 nan 8.150 nan 0.000 0.446 380 L N 0.089 121.235 121.223 -0.127 0.000 2.529 380 L HA -0.023 4.317 4.340 -0.000 0.000 0.287 380 L C 1.296 178.108 176.870 -0.097 0.000 1.241 380 L CA 0.192 54.969 54.840 -0.105 0.000 0.857 380 L CB 0.344 42.291 42.059 -0.186 0.000 1.113 380 L HN 0.283 nan 8.230 nan 0.000 0.504 381 K N 2.509 122.867 120.400 -0.069 0.000 2.425 381 K HA 0.245 4.565 4.320 -0.000 0.000 0.201 381 K C 1.378 177.900 176.600 -0.130 0.000 1.128 381 K CA 0.325 56.558 56.287 -0.090 0.000 1.000 381 K CB 0.763 33.230 32.500 -0.054 0.000 0.961 381 K HN 0.529 nan 8.250 nan 0.000 0.555 382 I N 2.180 122.689 120.570 -0.100 0.000 2.681 382 I HA 0.013 4.183 4.170 -0.000 0.000 0.247 382 I C -1.544 174.446 176.117 -0.212 0.000 1.091 382 I CA -0.459 60.770 61.300 -0.119 0.000 1.442 382 I CB -0.638 37.361 38.000 -0.003 0.000 1.219 382 I HN -0.041 nan 8.210 nan 0.000 0.451 383 P HA -0.038 nan 4.420 nan 0.000 0.272 383 P C -1.370 175.753 177.300 -0.294 0.000 1.223 383 P CA 0.504 63.467 63.100 -0.229 0.000 0.784 383 P CB 0.319 31.764 31.700 -0.426 0.000 0.923 384 Y N 0.280 120.485 120.300 -0.159 0.000 2.334 384 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 384 Y C 1.043 176.842 175.900 -0.169 0.000 1.130 384 Y CA -0.413 57.608 58.100 -0.132 0.000 1.163 384 Y CB 0.825 39.228 38.460 -0.094 0.000 1.207 384 Y HN 0.131 nan 8.280 nan 0.000 0.471 385 I N 3.753 124.331 120.570 0.012 0.000 2.281 385 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 385 I C -0.015 176.085 176.117 -0.029 0.000 1.085 385 I CA 0.085 61.347 61.300 -0.062 0.000 1.257 385 I CB -0.271 37.677 38.000 -0.087 0.000 1.430 385 I HN 0.669 nan 8.210 nan 0.000 0.489 386 A N 7.290 130.086 122.820 -0.040 0.000 2.544 386 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 386 A C -2.831 174.740 177.584 -0.022 0.000 1.055 386 A CA -1.025 50.991 52.037 -0.034 0.000 0.651 386 A CB 0.921 19.898 19.000 -0.039 0.000 1.296 386 A HN 0.344 nan 8.150 nan 0.000 0.431 387 P HA 0.385 nan 4.420 nan 0.000 0.335 387 P C 0.640 177.969 177.300 0.048 0.000 1.379 387 P CA 1.003 64.125 63.100 0.036 0.000 0.794 387 P CB 0.098 31.816 31.700 0.030 0.000 1.849 388 S N -2.321 113.415 115.700 0.060 0.000 3.639 388 S HA -0.061 4.409 4.470 -0.000 0.000 0.692 388 S C -0.590 174.043 174.600 0.055 0.000 2.071 388 S CA 0.856 59.002 58.200 -0.090 0.000 2.168 388 S CB -1.294 61.804 63.200 -0.169 0.000 0.330 388 S HN 0.560 nan 8.310 nan 0.000 1.393 389 F N -2.892 116.950 119.950 -0.181 0.000 3.031 389 F HA 0.617 5.144 4.527 -0.000 0.000 0.326 389 F C 0.934 176.482 175.800 -0.420 0.000 1.143 389 F CA -0.062 57.811 58.000 -0.211 0.000 0.871 389 F CB 0.494 39.420 39.000 -0.123 0.000 1.377 389 F HN 1.767 nan 8.300 nan 0.000 0.462 390 G N -0.474 108.200 108.800 -0.210 0.000 2.199 390 G HA2 0.114 4.073 3.960 -0.000 0.000 0.254 390 G HA3 0.114 4.073 3.960 -0.000 0.000 0.254 390 G C 0.454 175.221 174.900 -0.221 0.000 0.982 390 G CA 0.143 44.798 45.100 -0.742 0.000 0.632 390 G HN 1.766 nan 8.290 nan 0.000 0.529 391 G N -1.301 107.420 108.800 -0.131 0.000 2.572 391 G HA2 0.398 4.358 3.960 -0.000 0.000 0.261 391 G HA3 0.398 4.358 3.960 -0.000 0.000 0.261 391 G C 1.335 176.225 174.900 -0.016 0.000 1.197 391 G CA 0.430 45.482 45.100 -0.081 0.000 0.870 391 G HN 0.643 nan 8.290 nan 0.000 0.548 392 C N -0.246 118.998 119.300 -0.093 0.000 2.413 392 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 392 C C 1.340 176.359 174.990 0.048 0.000 1.265 392 C CA 0.692 59.681 59.018 -0.048 0.000 1.752 392 C CB -0.956 26.689 27.740 -0.159 0.000 1.998 392 C HN 0.679 nan 8.230 nan 0.000 0.489 393 E N 0.977 121.209 120.200 0.054 0.000 2.313 393 E HA 0.263 4.613 4.350 -0.000 0.000 0.276 393 E C 0.129 176.818 176.600 0.149 0.000 1.031 393 E CA 0.151 56.633 56.400 0.136 0.000 0.857 393 E CB 0.547 30.364 29.700 0.196 0.000 1.040 393 E HN 0.246 nan 8.360 nan 0.000 0.408 394 S N 1.947 117.747 115.700 0.167 0.000 2.585 394 S HA 0.427 4.897 4.470 -0.000 0.000 0.273 394 S C 0.180 174.784 174.600 0.006 0.000 1.339 394 S CA -0.369 57.913 58.200 0.136 0.000 1.028 394 S CB 0.233 63.568 63.200 0.226 0.000 0.906 394 S HN 0.317 nan 8.310 nan 0.000 0.528 395 I N 1.574 122.056 120.570 -0.147 0.000 2.769 395 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 395 I C -0.827 174.997 176.117 -0.489 0.000 1.128 395 I CA -1.015 60.160 61.300 -0.208 0.000 1.031 395 I CB 2.093 40.062 38.000 -0.051 0.000 1.235 395 I HN 0.354 nan 8.210 nan 0.000 0.423 396 V N 0.613 120.260 119.914 -0.444 0.000 3.102 396 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 396 V C -1.418 174.524 176.094 -0.253 0.000 1.135 396 V CA -0.539 61.472 62.300 -0.483 0.000 1.022 396 V CB 2.303 33.764 31.823 -0.602 0.000 1.056 396 V HN 0.915 nan 8.190 nan 0.000 0.436 397 D N 0.497 120.775 120.400 -0.204 0.000 2.742 397 D HA 0.194 4.834 4.640 -0.000 0.000 0.262 397 D C -1.432 174.799 176.300 -0.114 0.000 1.240 397 D CA -0.506 53.415 54.000 -0.131 0.000 0.752 397 D CB 2.174 42.928 40.800 -0.076 0.000 1.290 397 D HN 0.613 nan 8.370 nan 0.000 0.420 398 Q N 0.968 120.719 119.800 -0.082 0.000 2.626 398 Q HA 0.307 4.647 4.340 -0.000 0.000 0.239 398 Q C -1.848 174.151 176.000 -0.002 0.000 1.101 398 Q CA -1.994 53.776 55.803 -0.055 0.000 0.918 398 Q CB 1.412 30.116 28.738 -0.056 0.000 1.151 398 Q HN 0.167 nan 8.270 nan 0.000 0.531 399 P HA -0.355 nan 4.420 nan 0.000 0.226 399 P C 0.932 178.357 177.300 0.209 0.000 1.154 399 P CA 2.206 65.369 63.100 0.104 0.000 0.918 399 P CB 0.213 31.910 31.700 -0.006 0.000 0.790 400 A N -1.786 121.110 122.820 0.126 0.000 1.958 400 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 400 A C 2.178 179.990 177.584 0.379 0.000 1.178 400 A CA 2.212 54.383 52.037 0.223 0.000 0.642 400 A CB -1.451 17.660 19.000 0.186 0.000 0.816 400 A HN 0.231 nan 8.150 nan 0.000 0.453 401 I N -3.215 117.478 120.570 0.204 0.000 2.900 401 I HA -0.011 4.159 4.170 -0.000 0.000 0.251 401 I C 2.329 178.501 176.117 0.092 0.000 1.102 401 I CA 0.748 62.102 61.300 0.091 0.000 1.457 401 I CB -0.333 37.509 38.000 -0.264 0.000 1.285 401 I HN 0.231 nan 8.210 nan 0.000 0.459 402 M N 1.383 121.001 119.600 0.031 0.000 2.124 402 M HA -0.270 4.210 4.480 -0.000 0.000 0.253 402 M C 1.535 177.853 176.300 0.030 0.000 1.077 402 M CA 2.195 57.504 55.300 0.015 0.000 1.085 402 M CB -0.601 32.004 32.600 0.008 0.000 1.320 402 M HN 0.349 nan 8.290 nan 0.000 0.404 403 S N -3.702 112.045 115.700 0.078 0.000 3.067 403 S HA 0.255 4.725 4.470 -0.000 0.000 0.253 403 S C 0.169 174.617 174.600 -0.253 0.000 0.942 403 S CA -0.591 57.554 58.200 -0.090 0.000 1.197 403 S CB -0.375 62.695 63.200 -0.217 0.000 1.143 403 S HN 0.478 nan 8.310 nan 0.000 0.638 404 Y N -0.785 119.576 120.300 0.103 0.000 2.666 404 Y HA 0.371 4.921 4.550 -0.000 0.000 0.260 404 Y C 1.115 177.122 175.900 0.177 0.000 1.089 404 Y CA -1.194 56.976 58.100 0.115 0.000 1.246 404 Y CB 0.115 38.641 38.460 0.109 0.000 1.353 404 Y HN 0.476 nan 8.280 nan 0.000 0.558 405 W N 2.899 124.264 121.300 0.107 0.000 2.421 405 W HA -0.184 4.476 4.660 -0.000 0.000 0.270 405 W C 1.182 177.731 176.519 0.051 0.000 1.233 405 W CA 1.975 59.362 57.345 0.069 0.000 1.226 405 W CB 0.230 29.712 29.460 0.037 0.000 1.121 405 W HN 0.341 nan 8.180 nan 0.000 0.579 406 D N 0.313 120.762 120.400 0.082 0.000 2.348 406 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 406 D C 0.907 177.170 176.300 -0.062 0.000 0.970 406 D CA 0.730 54.718 54.000 -0.020 0.000 0.889 406 D CB -0.498 40.306 40.800 0.006 0.000 0.912 406 D HN 0.149 nan 8.370 nan 0.000 0.524 407 L N 0.921 122.129 121.223 -0.026 0.000 2.365 407 L HA 0.252 4.592 4.340 -0.000 0.000 0.267 407 L C 0.809 177.613 176.870 -0.109 0.000 1.033 407 L CA -0.967 53.866 54.840 -0.012 0.000 0.802 407 L CB 1.666 43.800 42.059 0.125 0.000 1.267 407 L HN -0.024 nan 8.230 nan 0.000 0.457 408 S N -0.510 115.140 115.700 -0.083 0.000 2.601 408 S HA 0.053 4.522 4.470 -0.000 0.000 0.271 408 S C 0.561 175.108 174.600 -0.088 0.000 1.305 408 S CA -0.534 57.597 58.200 -0.115 0.000 1.022 408 S CB 1.558 64.709 63.200 -0.082 0.000 0.940 408 S HN 0.657 nan 8.310 nan 0.000 0.525 409 Q N 2.187 121.927 119.800 -0.099 0.000 2.173 409 Q HA -0.190 4.149 4.340 -0.000 0.000 0.208 409 Q C 1.776 177.755 176.000 -0.035 0.000 0.989 409 Q CA 2.579 58.351 55.803 -0.052 0.000 0.872 409 Q CB -0.682 28.033 28.738 -0.039 0.000 0.909 409 Q HN 0.854 nan 8.270 nan 0.000 0.420 410 S N 0.494 116.167 115.700 -0.046 0.000 2.329 410 S HA -0.106 4.364 4.470 -0.000 0.000 0.215 410 S C 1.535 176.092 174.600 -0.071 0.000 1.031 410 S CA 0.938 59.109 58.200 -0.049 0.000 0.985 410 S CB -0.614 62.558 63.200 -0.047 0.000 0.917 410 S HN 0.429 nan 8.310 nan 0.000 0.441 411 D N 1.384 121.741 120.400 -0.072 0.000 2.190 411 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 411 D C 2.094 178.322 176.300 -0.120 0.000 0.992 411 D CA 0.805 54.743 54.000 -0.103 0.000 0.854 411 D CB -0.254 40.519 40.800 -0.045 0.000 0.936 411 D HN 0.315 nan 8.370 nan 0.000 0.462 412 R N 0.456 120.936 120.500 -0.032 0.000 2.083 412 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 412 R C 2.263 178.532 176.300 -0.052 0.000 1.137 412 R CA 1.273 57.380 56.100 0.012 0.000 0.951 412 R CB -0.326 29.991 30.300 0.029 0.000 0.851 412 R HN 0.098 nan 8.270 nan 0.000 0.434 413 A N 1.232 124.015 122.820 -0.062 0.000 2.070 413 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 413 A C 1.964 179.483 177.584 -0.109 0.000 1.159 413 A CA 1.210 53.215 52.037 -0.054 0.000 0.656 413 A CB -0.383 18.594 19.000 -0.038 0.000 0.800 413 A HN 0.244 nan 8.150 nan 0.000 0.453 414 K N -1.676 118.577 120.400 -0.244 0.000 2.362 414 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 414 K C 0.269 176.614 176.600 -0.425 0.000 1.045 414 K CA 1.449 57.495 56.287 -0.403 0.000 0.936 414 K CB -0.175 31.940 32.500 -0.642 0.000 0.747 414 K HN 0.640 nan 8.250 nan 0.000 0.467 415 Y N -1.620 118.692 120.300 0.021 0.000 2.527 415 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 415 Y C 1.209 177.160 175.900 0.085 0.000 1.138 415 Y CA -0.140 57.985 58.100 0.042 0.000 1.228 415 Y CB 1.148 39.614 38.460 0.009 0.000 1.252 415 Y HN 0.163 nan 8.280 nan 0.000 0.531 416 G N 0.422 109.310 108.800 0.147 0.000 2.176 416 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 416 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 416 G C 0.000 175.026 174.900 0.210 0.000 0.979 416 G CA -0.036 45.152 45.100 0.147 0.000 0.641 416 G HN 0.113 nan 8.290 nan 0.000 0.530 417 I N 2.596 123.212 120.570 0.078 0.000 2.471 417 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 417 I C 0.928 177.042 176.117 -0.005 0.000 1.123 417 I CA 0.448 61.709 61.300 -0.065 0.000 1.336 417 I CB -0.394 37.378 38.000 -0.380 0.000 1.430 417 I HN 0.118 nan 8.210 nan 0.000 0.533 418 M N 4.807 124.435 119.600 0.047 0.000 2.367 418 M HA 0.232 4.712 4.480 -0.000 0.000 0.339 418 M C 0.836 177.174 176.300 0.064 0.000 1.177 418 M CA -0.542 54.794 55.300 0.061 0.000 1.068 418 M CB 1.111 33.763 32.600 0.086 0.000 1.602 418 M HN 0.292 nan 8.290 nan 0.000 0.457 419 D N 0.608 121.058 120.400 0.083 0.000 2.403 419 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 419 D C 1.212 177.562 176.300 0.083 0.000 0.995 419 D CA 0.793 54.853 54.000 0.100 0.000 0.928 419 D CB -0.227 40.646 40.800 0.122 0.000 0.887 419 D HN 0.590 nan 8.370 nan 0.000 0.529 420 N N -0.280 118.469 118.700 0.082 0.000 2.278 420 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 420 N C 0.508 176.062 175.510 0.073 0.000 1.023 420 N CA -0.323 52.782 53.050 0.092 0.000 0.862 420 N CB 0.274 38.828 38.487 0.112 0.000 1.003 420 N HN 0.029 nan 8.380 nan 0.000 0.431 421 L N 2.310 123.569 121.223 0.060 0.000 2.593 421 L HA 0.014 4.354 4.340 -0.000 0.000 0.287 421 L C -0.797 176.010 176.870 -0.106 0.000 1.243 421 L CA 0.770 55.611 54.840 0.002 0.000 0.890 421 L CB 0.526 42.581 42.059 -0.007 0.000 1.134 421 L HN -0.199 nan 8.230 nan 0.000 0.502 422 V N 6.332 126.082 119.914 -0.273 0.000 2.686 422 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 422 V C -0.155 175.684 176.094 -0.424 0.000 1.065 422 V CA -0.804 61.262 62.300 -0.391 0.000 0.894 422 V CB 2.029 33.503 31.823 -0.581 0.000 1.004 422 V HN 0.747 nan 8.190 nan 0.000 0.424 423 R N 3.374 123.736 120.500 -0.231 0.000 2.407 423 R HA 0.589 4.929 4.340 -0.000 0.000 0.303 423 R C -1.538 174.721 176.300 -0.069 0.000 0.981 423 R CA -0.494 55.531 56.100 -0.125 0.000 0.905 423 R CB 1.895 32.139 30.300 -0.094 0.000 1.099 423 R HN 0.548 nan 8.270 nan 0.000 0.459 424 F N 1.492 121.361 119.950 -0.134 0.000 2.577 424 F HA 0.182 4.709 4.527 -0.000 0.000 0.344 424 F C -0.312 175.297 175.800 -0.319 0.000 1.145 424 F CA -0.708 57.144 58.000 -0.247 0.000 0.996 424 F CB 1.879 40.696 39.000 -0.307 0.000 1.248 424 F HN 0.339 nan 8.300 nan 0.000 0.447 425 S N 6.905 122.602 115.700 -0.006 0.000 2.473 425 S HA 0.389 4.859 4.470 -0.000 0.000 0.312 425 S C -0.446 174.312 174.600 0.264 0.000 1.087 425 S CA -0.407 57.895 58.200 0.169 0.000 1.077 425 S CB -0.688 62.625 63.200 0.189 0.000 1.065 425 S HN 0.349 nan 8.310 nan 0.000 0.510 426 F N 3.758 124.049 119.950 0.569 0.000 2.571 426 F HA 0.309 4.836 4.527 -0.000 0.000 0.384 426 F C 1.627 177.635 175.800 0.346 0.000 1.058 426 F CA 0.520 58.811 58.000 0.485 0.000 1.200 426 F CB 0.050 39.226 39.000 0.294 0.000 1.077 426 F HN 0.655 nan 8.300 nan 0.000 0.558 427 G N 1.887 110.963 108.800 0.460 0.000 2.481 427 G HA2 0.211 4.171 3.960 -0.000 0.000 0.251 427 G HA3 0.211 4.171 3.960 -0.000 0.000 0.251 427 G C 0.470 175.534 174.900 0.274 0.000 1.492 427 G CA -0.430 44.849 45.100 0.297 0.000 1.060 427 G HN 0.498 nan 8.290 nan 0.000 0.553 428 V N -0.012 120.012 119.914 0.182 0.000 3.578 428 V HA 0.187 4.307 4.120 -0.000 0.000 0.290 428 V C 0.735 176.903 176.094 0.124 0.000 1.376 428 V CA 0.245 62.632 62.300 0.145 0.000 1.083 428 V CB -0.636 31.241 31.823 0.090 0.000 0.911 428 V HN 0.631 nan 8.190 nan 0.000 0.433 429 E N 0.916 121.198 120.200 0.137 0.000 2.455 429 E HA -0.021 4.329 4.350 -0.000 0.000 0.259 429 E C 0.352 177.019 176.600 0.110 0.000 1.245 429 E CA 0.301 56.768 56.400 0.111 0.000 1.013 429 E CB 0.197 29.965 29.700 0.113 0.000 0.978 429 E HN 0.253 nan 8.360 nan 0.000 0.479 430 D N 0.233 120.685 120.400 0.088 0.000 2.389 430 D HA -0.050 4.590 4.640 -0.000 0.000 0.247 430 D C 0.566 176.929 176.300 0.106 0.000 1.128 430 D CA 0.016 54.075 54.000 0.098 0.000 0.884 430 D CB 0.400 41.245 40.800 0.074 0.000 1.194 430 D HN 0.354 nan 8.370 nan 0.000 0.441 431 F N 4.177 124.123 119.950 -0.008 0.000 2.015 431 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 431 F C 1.921 177.702 175.800 -0.031 0.000 1.141 431 F CA 1.842 59.816 58.000 -0.044 0.000 1.192 431 F CB 0.022 38.981 39.000 -0.069 0.000 0.957 431 F HN 0.450 nan 8.300 nan 0.000 0.491 432 D N 0.336 120.738 120.400 0.002 0.000 2.154 432 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 432 D C 1.911 178.116 176.300 -0.158 0.000 1.003 432 D CA 2.025 55.963 54.000 -0.104 0.000 0.849 432 D CB -0.722 40.110 40.800 0.054 0.000 0.942 432 D HN 0.449 nan 8.370 nan 0.000 0.446 433 D N 0.374 120.733 120.400 -0.068 0.000 2.133 433 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 433 D C 2.443 178.702 176.300 -0.069 0.000 0.997 433 D CA 0.590 54.564 54.000 -0.044 0.000 0.840 433 D CB -0.193 40.607 40.800 0.001 0.000 0.947 433 D HN 0.237 nan 8.370 nan 0.000 0.452 434 L N 0.677 121.833 121.223 -0.111 0.000 2.023 434 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 434 L C 2.578 179.335 176.870 -0.188 0.000 1.073 434 L CA 1.091 55.883 54.840 -0.080 0.000 0.745 434 L CB -0.398 41.636 42.059 -0.042 0.000 0.900 434 L HN -0.056 nan 8.230 nan 0.000 0.435 435 K N 0.606 120.718 120.400 -0.479 0.000 2.001 435 K HA -0.280 4.039 4.320 -0.000 0.000 0.214 435 K C 2.105 178.574 176.600 -0.218 0.000 1.050 435 K CA 1.881 57.878 56.287 -0.483 0.000 0.934 435 K CB -0.320 31.683 32.500 -0.827 0.000 0.718 435 K HN 0.248 nan 8.250 nan 0.000 0.443 436 A N 1.331 124.046 122.820 -0.176 0.000 1.927 436 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 436 A C 1.937 179.502 177.584 -0.031 0.000 1.185 436 A CA 2.385 54.376 52.037 -0.077 0.000 0.639 436 A CB -1.052 17.914 19.000 -0.056 0.000 0.820 436 A HN 0.693 nan 8.150 nan 0.000 0.451 437 D N -0.236 120.151 120.400 -0.021 0.000 2.078 437 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 437 D C 1.809 178.155 176.300 0.078 0.000 0.990 437 D CA 1.634 55.651 54.000 0.030 0.000 0.827 437 D CB -0.286 40.543 40.800 0.048 0.000 0.975 437 D HN 0.477 nan 8.370 nan 0.000 0.451 438 I N 0.193 120.816 120.570 0.088 0.000 2.091 438 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 438 I C 2.580 178.772 176.117 0.125 0.000 1.061 438 I CA 0.914 62.316 61.300 0.170 0.000 1.317 438 I CB -0.446 37.591 38.000 0.062 0.000 1.031 438 I HN 0.139 nan 8.210 nan 0.000 0.401 439 L N 0.232 121.465 121.223 0.016 0.000 1.971 439 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 439 L C 2.807 179.706 176.870 0.049 0.000 1.072 439 L CA 1.749 56.593 54.840 0.006 0.000 0.758 439 L CB -0.982 41.084 42.059 0.011 0.000 0.889 439 L HN 0.435 nan 8.230 nan 0.000 0.433 440 Q N 0.845 120.678 119.800 0.054 0.000 2.217 440 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 440 Q C 1.901 177.958 176.000 0.095 0.000 0.988 440 Q CA 2.169 58.008 55.803 0.061 0.000 0.878 440 Q CB -0.149 28.615 28.738 0.043 0.000 0.909 440 Q HN 0.536 nan 8.270 nan 0.000 0.424 441 A N -0.122 122.792 122.820 0.155 0.000 2.235 441 A HA 0.115 4.435 4.320 -0.000 0.000 0.208 441 A C 1.877 179.658 177.584 0.329 0.000 1.172 441 A CA 0.203 52.396 52.037 0.261 0.000 0.786 441 A CB -0.105 19.092 19.000 0.328 0.000 0.804 441 A HN 0.390 nan 8.150 nan 0.000 0.479 442 L N -1.213 120.082 121.223 0.120 0.000 2.286 442 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 442 L C 1.519 178.404 176.870 0.025 0.000 1.068 442 L CA 0.485 55.291 54.840 -0.057 0.000 0.811 442 L CB -0.223 41.650 42.059 -0.310 0.000 0.989 442 L HN 0.177 nan 8.230 nan 0.000 0.467 443 D N -0.275 120.163 120.400 0.063 0.000 2.221 443 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 443 D C 2.209 178.544 176.300 0.059 0.000 0.982 443 D CA 1.098 55.138 54.000 0.066 0.000 0.857 443 D CB -0.234 40.602 40.800 0.060 0.000 0.934 443 D HN 0.078 nan 8.370 nan 0.000 0.475 444 S N 0.088 115.831 115.700 0.072 0.000 2.387 444 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 444 S C 1.299 175.937 174.600 0.065 0.000 1.035 444 S CA 0.560 58.803 58.200 0.072 0.000 1.014 444 S CB -0.124 63.134 63.200 0.097 0.000 0.836 444 S HN 0.273 nan 8.310 nan 0.000 0.466 445 I N 0.000 120.609 120.570 0.065 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.332 61.300 0.054 0.000 1.566 445 I CB 0.000 38.026 38.000 0.043 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494