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 1i41_1_D 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 0.000 175.788 175.900 -0.186 0.000 1.272 50 Y CA 0.000 58.031 58.100 -0.116 0.000 1.940 50 Y CB 0.000 38.391 38.460 -0.115 0.000 1.050 51 A N 0.387 122.985 122.820 -0.369 0.000 2.282 51 A HA 0.587 4.907 4.320 -0.000 0.000 0.324 51 A C 0.866 178.128 177.584 -0.537 0.000 1.119 51 A CA 0.283 51.903 52.037 -0.695 0.000 0.880 51 A CB 0.728 18.830 19.000 -1.496 0.000 1.294 51 A HN 0.741 nan 8.150 nan 0.000 0.493 52 S N -0.776 114.605 115.700 -0.532 0.000 2.456 52 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 52 S C 1.412 175.905 174.600 -0.178 0.000 1.035 52 S CA 1.212 59.264 58.200 -0.247 0.000 0.940 52 S CB -0.743 62.399 63.200 -0.096 0.000 0.799 52 S HN 0.924 nan 8.310 nan 0.000 0.508 53 F N 1.877 121.797 119.950 -0.049 0.000 2.407 53 F HA 0.431 4.958 4.527 -0.000 0.000 0.299 53 F C 0.473 176.250 175.800 -0.038 0.000 1.097 53 F CA -0.451 57.521 58.000 -0.047 0.000 1.422 53 F CB -0.786 38.175 39.000 -0.065 0.000 1.067 53 F HN 0.020 nan 8.300 nan 0.000 0.539 54 L N 2.002 123.149 121.223 -0.126 0.000 2.272 54 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 54 L C 0.462 177.307 176.870 -0.041 0.000 1.032 54 L CA -0.274 54.555 54.840 -0.019 0.000 0.810 54 L CB 0.899 42.937 42.059 -0.034 0.000 1.205 54 L HN 0.104 nan 8.230 nan 0.000 0.422 55 N N 0.239 118.938 118.700 -0.000 0.000 2.297 55 N HA 0.003 4.743 4.740 -0.000 0.000 0.208 55 N C 0.321 175.828 175.510 -0.004 0.000 1.176 55 N CA 0.091 53.136 53.050 -0.008 0.000 0.882 55 N CB 1.137 39.625 38.487 0.002 0.000 1.134 55 N HN 0.545 nan 8.380 nan 0.000 0.489 56 S N 0.854 116.557 115.700 0.005 0.000 2.525 56 S HA 0.175 4.645 4.470 -0.000 0.000 0.278 56 S C 0.699 175.282 174.600 -0.028 0.000 1.234 56 S CA -0.463 57.737 58.200 -0.001 0.000 1.058 56 S CB 1.349 64.561 63.200 0.021 0.000 0.983 56 S HN -0.047 nan 8.310 nan 0.000 0.495 57 D N 4.408 124.783 120.400 -0.042 0.000 2.133 57 D HA -0.102 4.538 4.640 -0.000 0.000 0.192 57 D C 2.018 178.224 176.300 -0.156 0.000 1.001 57 D CA 1.910 55.864 54.000 -0.076 0.000 0.844 57 D CB -0.817 39.946 40.800 -0.063 0.000 0.944 57 D HN 0.798 nan 8.370 nan 0.000 0.447 58 G N 0.075 108.742 108.800 -0.222 0.000 2.476 58 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 58 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 58 G C 1.907 176.526 174.900 -0.468 0.000 1.164 58 G CA 1.281 45.960 45.100 -0.701 0.000 0.768 58 G HN 0.259 nan 8.290 nan 0.000 0.560 59 S N -0.219 115.395 115.700 -0.144 0.000 2.370 59 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 59 S C 2.530 177.166 174.600 0.061 0.000 1.033 59 S CA 1.206 59.418 58.200 0.020 0.000 1.011 59 S CB -0.271 62.963 63.200 0.057 0.000 0.852 59 S HN 0.213 nan 8.310 nan 0.000 0.457 60 V N 2.108 122.016 119.914 -0.010 0.000 2.223 60 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 60 V C 2.678 178.740 176.094 -0.053 0.000 1.045 60 V CA 1.753 64.050 62.300 -0.005 0.000 1.000 60 V CB -1.407 30.385 31.823 -0.051 0.000 0.635 60 V HN 0.544 nan 8.190 nan 0.000 0.445 61 A N -0.361 122.385 122.820 -0.122 0.000 2.023 61 A HA -0.287 4.032 4.320 -0.000 0.000 0.223 61 A C 2.136 179.654 177.584 -0.110 0.000 1.180 61 A CA 2.585 54.541 52.037 -0.136 0.000 0.659 61 A CB -0.696 18.200 19.000 -0.175 0.000 0.817 61 A HN 0.580 nan 8.150 nan 0.000 0.466 62 I N -2.418 118.105 120.570 -0.078 0.000 2.188 62 I HA -0.134 4.036 4.170 -0.000 0.000 0.237 62 I C 1.836 177.872 176.117 -0.134 0.000 1.073 62 I CA 1.315 62.564 61.300 -0.085 0.000 1.359 62 I CB -0.347 37.646 38.000 -0.011 0.000 1.083 62 I HN 0.362 nan 8.210 nan 0.000 0.412 63 H N 0.618 119.709 119.070 0.036 0.000 2.526 63 H HA 0.389 4.945 4.556 -0.000 0.000 0.274 63 H C 0.556 175.937 175.328 0.089 0.000 0.999 63 H CA -0.174 55.942 56.048 0.114 0.000 1.157 63 H CB -0.154 29.739 29.762 0.219 0.000 1.407 63 H HN 0.191 nan 8.280 nan 0.000 0.568 64 A N 1.053 123.852 122.820 -0.035 0.000 2.515 64 A HA 0.410 4.730 4.320 -0.000 0.000 0.263 64 A C 1.430 178.756 177.584 -0.431 0.000 1.096 64 A CA 0.490 52.272 52.037 -0.426 0.000 0.769 64 A CB -0.818 17.992 19.000 -0.317 0.000 1.040 64 A HN 0.658 nan 8.150 nan 0.000 0.505 65 G N 2.155 110.494 108.800 -0.769 0.000 2.295 65 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.287 65 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.287 65 G C 0.169 175.079 174.900 0.017 0.000 1.055 65 G CA 0.874 45.827 45.100 -0.244 0.000 0.922 65 G HN 0.902 nan 8.290 nan 0.000 0.503 66 E N -2.036 118.274 120.200 0.184 0.000 3.575 66 E HA 0.069 4.418 4.350 -0.000 0.000 0.263 66 E C 2.010 178.755 176.600 0.242 0.000 1.230 66 E CA -0.102 56.398 56.400 0.167 0.000 1.875 66 E CB -0.082 29.666 29.700 0.080 0.000 1.961 66 E HN 0.131 nan 8.360 nan 0.000 0.904 67 R N 1.800 122.508 120.500 0.347 0.000 2.133 67 R HA -0.087 4.252 4.340 -0.000 0.000 0.247 67 R C 1.968 178.394 176.300 0.210 0.000 1.151 67 R CA 1.634 57.930 56.100 0.327 0.000 0.971 67 R CB -0.451 30.111 30.300 0.436 0.000 0.866 67 R HN 0.187 nan 8.270 nan 0.000 0.447 68 L N -1.994 119.348 121.223 0.198 0.000 2.249 68 L HA 0.286 4.626 4.340 -0.000 0.000 0.207 68 L C 0.982 177.909 176.870 0.096 0.000 1.090 68 L CA 0.447 55.330 54.840 0.072 0.000 0.802 68 L CB -0.046 41.940 42.059 -0.122 0.000 0.947 68 L HN 0.407 nan 8.230 nan 0.000 0.453 69 G N -1.137 107.751 108.800 0.147 0.000 2.377 69 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 69 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 69 G C -0.516 174.455 174.900 0.118 0.000 1.547 69 G CA -0.641 44.524 45.100 0.109 0.000 0.833 69 G HN -0.153 nan 8.290 nan 0.000 0.583 70 R N -0.631 119.922 120.500 0.087 0.000 2.435 70 R HA 0.380 4.720 4.340 -0.000 0.000 0.221 70 R C 1.765 178.108 176.300 0.072 0.000 0.885 70 R CA 1.141 57.290 56.100 0.081 0.000 1.018 70 R CB 0.640 30.984 30.300 0.073 0.000 1.259 70 R HN 1.777 nan 8.270 nan 0.000 0.597 71 G N 1.292 110.127 108.800 0.058 0.000 2.217 71 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 71 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 71 G C 0.167 175.092 174.900 0.041 0.000 0.990 71 G CA 0.245 45.371 45.100 0.044 0.000 0.627 71 G HN 0.354 nan 8.290 nan 0.000 0.522 72 I N 2.201 122.802 120.570 0.052 0.000 2.862 72 I HA 0.460 4.630 4.170 -0.000 0.000 0.285 72 I C 0.574 176.717 176.117 0.044 0.000 1.339 72 I CA -0.918 60.411 61.300 0.049 0.000 1.002 72 I CB 0.492 38.530 38.000 0.063 0.000 1.618 72 I HN -0.011 nan 8.210 nan 0.000 0.593 73 V N 4.674 124.610 119.914 0.036 0.000 2.814 73 V HA -0.043 4.077 4.120 -0.000 0.000 0.298 73 V C 0.597 176.711 176.094 0.034 0.000 1.195 73 V CA 1.079 63.400 62.300 0.034 0.000 1.323 73 V CB -0.766 31.073 31.823 0.027 0.000 0.842 73 V HN 0.850 nan 8.190 nan 0.000 0.494 74 T N 0.417 114.992 114.554 0.035 0.000 2.886 74 T HA 0.369 4.719 4.350 -0.000 0.000 0.330 74 T C -0.346 174.374 174.700 0.033 0.000 1.488 74 T CA -0.372 61.748 62.100 0.032 0.000 1.054 74 T CB 1.824 70.713 68.868 0.034 0.000 1.348 74 T HN 0.691 nan 8.240 nan 0.000 0.489 75 D N 0.030 120.447 120.400 0.027 0.000 2.395 75 D HA 0.390 5.030 4.640 -0.000 0.000 0.226 75 D C 0.593 176.910 176.300 0.028 0.000 1.146 75 D CA -0.422 53.594 54.000 0.027 0.000 0.830 75 D CB -0.174 40.638 40.800 0.021 0.000 0.958 75 D HN 0.820 nan 8.370 nan 0.000 0.501 76 A N 0.121 122.960 122.820 0.031 0.000 2.303 76 A HA 0.513 4.833 4.320 -0.000 0.000 0.317 76 A C 1.114 178.723 177.584 0.041 0.000 1.149 76 A CA -0.693 51.364 52.037 0.032 0.000 0.822 76 A CB 0.721 19.739 19.000 0.029 0.000 1.131 76 A HN 0.063 nan 8.150 nan 0.000 0.493 77 I N 0.685 121.279 120.570 0.041 0.000 2.133 77 I HA -0.111 4.059 4.170 -0.000 0.000 0.238 77 I C 1.899 178.045 176.117 0.047 0.000 1.074 77 I CA 1.937 63.264 61.300 0.044 0.000 1.342 77 I CB -0.299 37.724 38.000 0.037 0.000 1.053 77 I HN 0.827 nan 8.210 nan 0.000 0.404 78 T N -1.868 112.723 114.554 0.061 0.000 2.754 78 T HA 0.156 4.506 4.350 -0.000 0.000 0.286 78 T C 0.305 175.075 174.700 0.117 0.000 0.997 78 T CA -0.598 61.561 62.100 0.099 0.000 0.982 78 T CB 0.637 69.610 68.868 0.175 0.000 1.027 78 T HN 0.007 nan 8.240 nan 0.000 0.529 79 T N 3.471 118.131 114.554 0.177 0.000 2.832 79 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 79 T C -2.354 172.446 174.700 0.167 0.000 0.968 79 T CA -0.781 61.414 62.100 0.160 0.000 1.107 79 T CB 0.598 69.553 68.868 0.145 0.000 0.916 79 T HN 0.534 nan 8.240 nan 0.000 0.517 80 P HA 0.272 nan 4.420 nan 0.000 0.281 80 P C -0.820 176.476 177.300 -0.006 0.000 1.252 80 P CA -0.515 62.588 63.100 0.006 0.000 0.778 80 P CB 0.457 32.163 31.700 0.010 0.000 0.895 81 V N 4.645 124.505 119.914 -0.091 0.000 2.415 81 V HA 0.053 4.173 4.120 -0.000 0.000 0.267 81 V C 0.633 176.690 176.094 -0.061 0.000 1.042 81 V CA -0.343 61.907 62.300 -0.085 0.000 1.000 81 V CB 0.725 32.437 31.823 -0.185 0.000 1.015 81 V HN 0.270 nan 8.190 nan 0.000 0.478 82 V N 5.809 125.703 119.914 -0.032 0.000 2.353 82 V HA 0.228 4.348 4.120 -0.000 0.000 0.264 82 V C 0.673 176.734 176.094 -0.054 0.000 1.049 82 V CA -0.382 61.903 62.300 -0.025 0.000 0.896 82 V CB 0.776 32.610 31.823 0.020 0.000 1.025 82 V HN 0.824 nan 8.190 nan 0.000 0.475 83 N N 3.624 122.282 118.700 -0.070 0.000 3.229 83 N HA 0.162 4.901 4.740 -0.000 0.000 0.275 83 N C -0.086 175.352 175.510 -0.118 0.000 1.225 83 N CA 0.111 53.107 53.050 -0.091 0.000 1.119 83 N CB 1.173 39.611 38.487 -0.082 0.000 1.392 83 N HN 0.633 nan 8.380 nan 0.000 0.520 84 T N -1.056 113.396 114.554 -0.170 0.000 2.893 84 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 84 T C 1.143 175.636 174.700 -0.344 0.000 1.028 84 T CA -0.584 61.360 62.100 -0.260 0.000 0.995 84 T CB 0.988 69.633 68.868 -0.371 0.000 1.051 84 T HN 0.267 nan 8.240 nan 0.000 0.470 85 S N 2.236 117.749 115.700 -0.313 0.000 2.524 85 S HA 0.623 5.093 4.470 -0.000 0.000 0.216 85 S C 0.659 175.015 174.600 -0.407 0.000 0.987 85 S CA 0.136 58.132 58.200 -0.340 0.000 0.909 85 S CB 0.086 63.166 63.200 -0.199 0.000 0.781 85 S HN 1.093 nan 8.310 nan 0.000 0.521 86 A N -0.031 122.528 122.820 -0.436 0.000 2.599 86 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 86 A C -2.112 175.107 177.584 -0.608 0.000 1.101 86 A CA -0.956 50.895 52.037 -0.309 0.000 0.674 86 A CB 0.571 19.623 19.000 0.086 0.000 1.277 86 A HN 0.295 nan 8.150 nan 0.000 0.419 87 Y N -0.341 119.993 120.300 0.057 0.000 2.462 87 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 87 Y C 0.025 175.850 175.900 -0.124 0.000 0.976 87 Y CA -0.742 57.307 58.100 -0.085 0.000 1.044 87 Y CB 1.541 39.867 38.460 -0.223 0.000 1.230 87 Y HN 0.788 nan 8.280 nan 0.000 0.455 88 F N -0.044 119.848 119.950 -0.096 0.000 2.452 88 F HA 0.926 5.453 4.527 -0.000 0.000 0.353 88 F C -1.483 174.081 175.800 -0.393 0.000 1.089 88 F CA -1.673 56.291 58.000 -0.060 0.000 1.080 88 F CB 0.837 39.855 39.000 0.031 0.000 1.399 88 F HN 0.175 nan 8.300 nan 0.000 0.492 89 F N -0.389 119.728 119.950 0.279 0.000 2.613 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.314 89 F C 0.724 176.705 175.800 0.302 0.000 1.075 89 F CA -1.059 57.022 58.000 0.136 0.000 0.945 89 F CB 1.532 40.581 39.000 0.082 0.000 1.310 89 F HN 0.411 nan 8.300 nan 0.000 0.467 90 N N 0.881 119.804 118.700 0.372 0.000 2.416 90 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 90 N C -0.515 175.118 175.510 0.204 0.000 1.036 90 N CA 0.614 53.833 53.050 0.281 0.000 0.901 90 N CB 0.257 38.864 38.487 0.201 0.000 0.976 90 N HN 0.663 nan 8.380 nan 0.000 0.444 91 K N -2.696 117.827 120.400 0.205 0.000 2.625 91 K HA 0.307 4.627 4.320 -0.000 0.000 0.284 91 K C 0.122 176.780 176.600 0.098 0.000 0.984 91 K CA -0.607 55.758 56.287 0.129 0.000 0.865 91 K CB 0.467 33.024 32.500 0.094 0.000 1.468 91 K HN -0.359 nan 8.250 nan 0.000 0.407 92 T N 0.079 114.661 114.554 0.047 0.000 2.699 92 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 92 T C 1.893 176.595 174.700 0.004 0.000 1.036 92 T CA 2.367 64.467 62.100 -0.001 0.000 1.147 92 T CB -0.480 68.386 68.868 -0.003 0.000 0.862 92 T HN 0.737 nan 8.240 nan 0.000 0.446 93 S N 1.759 117.477 115.700 0.029 0.000 2.380 93 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 93 S C 1.933 176.565 174.600 0.053 0.000 1.050 93 S CA 2.049 60.269 58.200 0.034 0.000 1.100 93 S CB -0.572 62.653 63.200 0.041 0.000 0.984 93 S HN 0.676 nan 8.310 nan 0.000 0.434 94 E N 0.843 121.098 120.200 0.092 0.000 2.023 94 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 94 E C 2.196 178.900 176.600 0.173 0.000 1.003 94 E CA 1.362 57.852 56.400 0.151 0.000 0.809 94 E CB -0.503 29.325 29.700 0.213 0.000 0.755 94 E HN 0.495 nan 8.360 nan 0.000 0.449 95 L N 1.587 122.847 121.223 0.062 0.000 2.034 95 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 95 L C 2.084 178.940 176.870 -0.023 0.000 1.077 95 L CA 1.733 56.409 54.840 -0.273 0.000 0.769 95 L CB -0.595 41.100 42.059 -0.607 0.000 0.890 95 L HN 0.162 nan 8.230 nan 0.000 0.435 96 I N -0.404 120.152 120.570 -0.024 0.000 2.099 96 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 96 I C 2.263 178.387 176.117 0.011 0.000 1.066 96 I CA 1.679 62.969 61.300 -0.017 0.000 1.324 96 I CB -0.619 37.372 38.000 -0.016 0.000 1.037 96 I HN 0.338 nan 8.210 nan 0.000 0.401 97 D N 0.572 121.006 120.400 0.055 0.000 2.160 97 D HA -0.286 4.354 4.640 -0.000 0.000 0.189 97 D C 1.924 178.275 176.300 0.085 0.000 1.003 97 D CA 1.774 55.813 54.000 0.066 0.000 0.846 97 D CB -0.644 40.213 40.800 0.096 0.000 0.949 97 D HN 0.326 nan 8.370 nan 0.000 0.446 98 F N 2.066 122.047 119.950 0.052 0.000 2.065 98 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 98 F C 1.957 177.777 175.800 0.032 0.000 1.112 98 F CA 1.577 59.621 58.000 0.072 0.000 1.212 98 F CB -0.205 38.924 39.000 0.214 0.000 0.975 98 F HN -0.220 nan 8.300 nan 0.000 0.476 99 K N 0.690 120.826 120.400 -0.440 0.000 2.211 99 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 99 K C 1.478 177.869 176.600 -0.348 0.000 1.047 99 K CA 1.523 57.484 56.287 -0.544 0.000 0.935 99 K CB -0.516 31.850 32.500 -0.222 0.000 0.728 99 K HN 0.568 nan 8.250 nan 0.000 0.452 100 E N 0.598 120.674 120.200 -0.205 0.000 2.419 100 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 100 E C -0.491 176.041 176.600 -0.115 0.000 1.040 100 E CA -0.178 56.143 56.400 -0.131 0.000 0.900 100 E CB 0.235 29.893 29.700 -0.071 0.000 1.054 100 E HN -0.005 nan 8.360 nan 0.000 0.462 101 K N 0.343 120.645 120.400 -0.162 0.000 3.096 101 K HA -0.216 4.104 4.320 -0.000 0.000 0.266 101 K C 0.650 177.230 176.600 -0.033 0.000 1.043 101 K CA 0.393 56.620 56.287 -0.100 0.000 0.758 101 K CB -1.072 31.375 32.500 -0.088 0.000 1.260 101 K HN 0.102 nan 8.250 nan 0.000 0.481 102 R N -0.766 119.732 120.500 -0.003 0.000 2.419 102 R HA 0.200 4.540 4.340 -0.000 0.000 0.235 102 R C 0.576 176.905 176.300 0.049 0.000 0.899 102 R CA -0.119 55.992 56.100 0.018 0.000 1.048 102 R CB 0.672 30.982 30.300 0.017 0.000 1.182 102 R HN 0.170 nan 8.270 nan 0.000 0.544 103 R N -0.172 120.386 120.500 0.097 0.000 2.867 103 R HA 0.609 4.949 4.340 -0.000 0.000 0.268 103 R C -1.841 174.560 176.300 0.169 0.000 1.014 103 R CA -0.535 55.640 56.100 0.124 0.000 0.946 103 R CB 2.069 32.475 30.300 0.176 0.000 1.208 103 R HN 0.018 nan 8.270 nan 0.000 0.477 104 A N 1.102 123.954 122.820 0.054 0.000 2.330 104 A HA 0.674 4.993 4.320 -0.000 0.000 0.327 104 A C -1.090 176.349 177.584 -0.243 0.000 1.155 104 A CA -0.412 51.605 52.037 -0.035 0.000 0.803 104 A CB 1.646 20.567 19.000 -0.132 0.000 1.208 104 A HN 0.552 nan 8.150 nan 0.000 0.477 105 S N 0.645 116.112 115.700 -0.387 0.000 2.578 105 S HA 0.489 4.959 4.470 -0.000 0.000 0.285 105 S C -0.568 173.614 174.600 -0.698 0.000 1.126 105 S CA -0.493 57.254 58.200 -0.754 0.000 0.878 105 S CB 0.268 62.898 63.200 -0.950 0.000 1.091 105 S HN 0.533 nan 8.310 nan 0.000 0.450 106 F N 2.354 121.983 119.950 -0.535 0.000 2.558 106 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 106 F C 1.999 177.758 175.800 -0.068 0.000 1.119 106 F CA 1.030 58.816 58.000 -0.357 0.000 1.451 106 F CB -0.248 38.307 39.000 -0.742 0.000 1.091 106 F HN 0.968 nan 8.300 nan 0.000 0.563 107 E N -0.701 119.495 120.200 -0.007 0.000 4.072 107 E HA -0.405 3.945 4.350 -0.000 0.000 0.199 107 E C -0.258 176.697 176.600 0.592 0.000 1.247 107 E CA 1.800 58.365 56.400 0.275 0.000 2.229 107 E CB -1.276 28.653 29.700 0.382 0.000 1.859 107 E HN 0.280 nan 8.360 nan 0.000 0.321 108 Y N 0.383 120.894 120.300 0.351 0.000 2.487 108 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 108 Y C 1.058 177.003 175.900 0.074 0.000 1.076 108 Y CA -0.076 58.063 58.100 0.066 0.000 1.115 108 Y CB 1.776 40.022 38.460 -0.357 0.000 1.235 108 Y HN 0.264 nan 8.280 nan 0.000 0.468 109 G N 3.113 111.646 108.800 -0.446 0.000 2.432 109 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 109 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 109 G C 1.491 176.164 174.900 -0.378 0.000 1.135 109 G CA 0.394 45.302 45.100 -0.321 0.000 0.767 109 G HN 0.645 nan 8.290 nan 0.000 0.550 110 R N -0.795 119.299 120.500 -0.678 0.000 2.328 110 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 110 R C 1.042 177.191 176.300 -0.250 0.000 1.056 110 R CA 0.663 56.502 56.100 -0.436 0.000 1.016 110 R CB -0.069 29.991 30.300 -0.400 0.000 0.872 110 R HN 0.514 nan 8.270 nan 0.000 0.471 111 Y N -1.904 118.338 120.300 -0.097 0.000 2.444 111 Y HA 0.413 4.963 4.550 -0.000 0.000 0.249 111 Y C 1.012 176.960 175.900 0.080 0.000 1.134 111 Y CA 0.020 57.960 58.100 -0.268 0.000 1.261 111 Y CB 0.991 39.285 38.460 -0.277 0.000 1.143 111 Y HN 0.047 nan 8.280 nan 0.000 0.523 112 G N -0.167 108.703 108.800 0.117 0.000 2.316 112 G HA2 0.302 4.262 3.960 -0.000 0.000 0.296 112 G HA3 0.302 4.262 3.960 -0.000 0.000 0.296 112 G C -2.095 172.405 174.900 -0.667 0.000 1.399 112 G CA -0.920 44.094 45.100 -0.142 0.000 0.833 112 G HN -0.012 nan 8.290 nan 0.000 0.565 113 N N 0.036 118.043 118.700 -1.156 0.000 2.635 113 N HA 0.354 5.094 4.740 -0.000 0.000 0.260 113 N C -2.178 172.865 175.510 -0.779 0.000 1.078 113 N CA -1.119 51.402 53.050 -0.882 0.000 1.012 113 N CB 3.042 41.345 38.487 -0.306 0.000 1.677 113 N HN 0.154 nan 8.380 nan 0.000 0.514 114 P HA -0.110 nan 4.420 nan 0.000 0.216 114 P C 1.162 178.439 177.300 -0.038 0.000 1.150 114 P CA 1.527 64.585 63.100 -0.070 0.000 0.843 114 P CB 0.236 31.986 31.700 0.083 0.000 0.787 115 T N -1.611 112.911 114.554 -0.052 0.000 3.085 115 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 115 T C 1.507 176.194 174.700 -0.022 0.000 1.127 115 T CA 1.443 63.540 62.100 -0.005 0.000 1.103 115 T CB -0.468 68.408 68.868 0.013 0.000 0.921 115 T HN 0.137 nan 8.240 nan 0.000 0.510 116 T N 1.038 115.545 114.554 -0.078 0.000 2.925 116 T HA 0.004 4.354 4.350 -0.000 0.000 0.245 116 T C 2.134 176.807 174.700 -0.046 0.000 1.025 116 T CA 1.136 63.196 62.100 -0.066 0.000 1.149 116 T CB -0.458 68.355 68.868 -0.092 0.000 0.866 116 T HN 0.370 nan 8.240 nan 0.000 0.437 117 V N 1.440 121.327 119.914 -0.044 0.000 2.363 117 V HA -0.208 3.912 4.120 -0.000 0.000 0.254 117 V C 2.286 178.385 176.094 0.009 0.000 1.074 117 V CA 1.704 64.018 62.300 0.022 0.000 1.069 117 V CB -1.752 30.142 31.823 0.118 0.000 0.659 117 V HN 0.302 nan 8.190 nan 0.000 0.455 118 V N 0.579 120.494 119.914 0.002 0.000 2.219 118 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 118 V C 2.600 178.664 176.094 -0.049 0.000 1.053 118 V CA 2.669 64.960 62.300 -0.015 0.000 1.009 118 V CB -0.990 30.829 31.823 -0.007 0.000 0.636 118 V HN 0.647 nan 8.190 nan 0.000 0.445 119 L N -0.002 121.188 121.223 -0.055 0.000 2.189 119 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 119 L C 2.240 179.069 176.870 -0.069 0.000 1.097 119 L CA 2.017 56.813 54.840 -0.074 0.000 0.764 119 L CB -0.809 41.208 42.059 -0.070 0.000 0.900 119 L HN 0.425 nan 8.230 nan 0.000 0.436 120 E N -0.545 119.626 120.200 -0.048 0.000 2.047 120 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 120 E C 2.021 178.591 176.600 -0.050 0.000 0.987 120 E CA 1.463 57.839 56.400 -0.039 0.000 0.799 120 E CB -0.044 29.651 29.700 -0.009 0.000 0.752 120 E HN 0.663 nan 8.360 nan 0.000 0.449 121 E N 0.551 120.718 120.200 -0.054 0.000 2.150 121 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 121 E C 2.024 178.537 176.600 -0.144 0.000 0.985 121 E CA 0.617 56.968 56.400 -0.081 0.000 0.814 121 E CB -0.000 29.656 29.700 -0.073 0.000 0.752 121 E HN 0.082 nan 8.360 nan 0.000 0.466 122 K N 1.290 121.599 120.400 -0.151 0.000 2.002 122 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 122 K C 2.129 178.639 176.600 -0.151 0.000 1.048 122 K CA 1.186 57.364 56.287 -0.182 0.000 0.930 122 K CB -0.082 32.328 32.500 -0.151 0.000 0.714 122 K HN 0.030 nan 8.250 nan 0.000 0.438 123 I N 0.737 121.236 120.570 -0.119 0.000 2.226 123 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 123 I C 2.285 178.346 176.117 -0.093 0.000 1.100 123 I CA 0.987 62.221 61.300 -0.111 0.000 1.374 123 I CB -0.230 37.711 38.000 -0.099 0.000 1.057 123 I HN 0.222 nan 8.210 nan 0.000 0.413 124 S N 0.838 116.490 115.700 -0.080 0.000 2.369 124 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 124 S C 2.276 176.835 174.600 -0.068 0.000 1.043 124 S CA 1.731 59.896 58.200 -0.059 0.000 1.074 124 S CB -0.508 62.662 63.200 -0.050 0.000 0.962 124 S HN 0.579 nan 8.310 nan 0.000 0.433 125 A N 1.274 124.032 122.820 -0.104 0.000 1.917 125 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 125 A C 2.168 179.701 177.584 -0.085 0.000 1.182 125 A CA 1.424 53.397 52.037 -0.108 0.000 0.633 125 A CB -0.853 18.028 19.000 -0.198 0.000 0.819 125 A HN 0.458 nan 8.150 nan 0.000 0.448 126 L N -0.570 120.594 121.223 -0.099 0.000 1.989 126 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 126 L C 2.374 179.206 176.870 -0.062 0.000 1.071 126 L CA 1.727 56.514 54.840 -0.088 0.000 0.749 126 L CB -0.533 41.460 42.059 -0.110 0.000 0.890 126 L HN 0.457 nan 8.230 nan 0.000 0.431 127 E N -0.116 120.051 120.200 -0.054 0.000 2.511 127 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 127 E C 1.121 177.714 176.600 -0.011 0.000 1.066 127 E CA 0.715 57.104 56.400 -0.020 0.000 0.871 127 E CB -0.029 29.673 29.700 0.003 0.000 0.863 127 E HN 0.593 nan 8.360 nan 0.000 0.520 128 G N 1.692 110.478 108.800 -0.023 0.000 2.273 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 128 G C 0.345 175.243 174.900 -0.003 0.000 1.047 128 G CA 0.434 45.526 45.100 -0.013 0.000 0.869 128 G HN 0.482 nan 8.290 nan 0.000 0.502 129 A N -1.163 121.654 122.820 -0.005 0.000 2.248 129 A HA 0.849 5.169 4.320 -0.000 0.000 0.316 129 A C 1.075 178.660 177.584 0.002 0.000 1.101 129 A CA 0.628 52.667 52.037 0.004 0.000 0.875 129 A CB 0.767 19.771 19.000 0.007 0.000 1.207 129 A HN 0.378 nan 8.150 nan 0.000 0.504 130 E N -0.857 119.348 120.200 0.008 0.000 2.086 130 E HA 0.088 4.437 4.350 -0.000 0.000 0.190 130 E C 0.318 176.921 176.600 0.006 0.000 0.975 130 E CA 1.038 57.442 56.400 0.008 0.000 0.813 130 E CB 0.180 29.886 29.700 0.011 0.000 0.768 130 E HN 0.623 nan 8.360 nan 0.000 0.457 131 S N -1.229 114.473 115.700 0.005 0.000 2.552 131 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 131 S C -1.172 173.428 174.600 -0.001 0.000 1.150 131 S CA -0.863 57.339 58.200 0.003 0.000 0.849 131 S CB 1.878 65.084 63.200 0.010 0.000 1.113 131 S HN -0.016 nan 8.310 nan 0.000 0.458 132 T N 2.901 117.451 114.554 -0.007 0.000 2.907 132 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 132 T C -1.333 173.353 174.700 -0.023 0.000 1.043 132 T CA -0.494 61.597 62.100 -0.014 0.000 1.003 132 T CB 1.462 70.316 68.868 -0.023 0.000 1.084 132 T HN 0.662 nan 8.240 nan 0.000 0.483 133 L N 1.856 123.053 121.223 -0.043 0.000 2.341 133 L HA 0.802 5.142 4.340 -0.000 0.000 0.267 133 L C -1.835 174.975 176.870 -0.101 0.000 1.009 133 L CA -0.807 53.983 54.840 -0.082 0.000 0.819 133 L CB 1.586 43.569 42.059 -0.128 0.000 1.323 133 L HN 0.592 nan 8.230 nan 0.000 0.425 134 L N 4.133 125.278 121.223 -0.129 0.000 2.406 134 L HA 0.491 4.831 4.340 -0.000 0.000 0.270 134 L C -0.468 176.320 176.870 -0.138 0.000 0.982 134 L CA -0.138 54.638 54.840 -0.106 0.000 0.843 134 L CB 1.739 43.763 42.059 -0.058 0.000 1.225 134 L HN 0.680 nan 8.230 nan 0.000 0.412 135 M N 1.121 120.647 119.600 -0.124 0.000 2.310 135 M HA 0.483 4.963 4.480 -0.000 0.000 0.241 135 M C 1.252 177.553 176.300 0.001 0.000 1.162 135 M CA 0.255 55.521 55.300 -0.057 0.000 0.958 135 M CB 0.766 33.331 32.600 -0.058 0.000 1.348 135 M HN 0.550 nan 8.290 nan 0.000 0.541 136 A N -0.580 122.259 122.820 0.033 0.000 2.072 136 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 136 A C 0.554 178.125 177.584 -0.023 0.000 1.156 136 A CA 1.093 53.135 52.037 0.008 0.000 0.701 136 A CB -0.244 18.768 19.000 0.019 0.000 0.816 136 A HN 0.731 nan 8.150 nan 0.000 0.458 137 S N -3.735 111.947 115.700 -0.030 0.000 2.552 137 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 137 S C 0.977 175.540 174.600 -0.062 0.000 1.150 137 S CA 0.310 58.477 58.200 -0.054 0.000 0.849 137 S CB 0.733 63.902 63.200 -0.050 0.000 1.113 137 S HN 0.880 nan 8.310 nan 0.000 0.458 138 G N 2.353 111.104 108.800 -0.083 0.000 2.631 138 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 138 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 138 G C 1.363 176.222 174.900 -0.069 0.000 1.214 138 G CA 1.640 46.692 45.100 -0.080 0.000 0.785 138 G HN 0.643 nan 8.290 nan 0.000 0.596 139 M N 0.190 119.754 119.600 -0.060 0.000 2.103 139 M HA -0.151 4.329 4.480 -0.000 0.000 0.255 139 M C 2.710 178.941 176.300 -0.114 0.000 1.074 139 M CA 1.102 56.369 55.300 -0.056 0.000 1.090 139 M CB -1.726 30.869 32.600 -0.007 0.000 1.325 139 M HN 0.434 nan 8.290 nan 0.000 0.403 140 C N -0.025 119.228 119.300 -0.078 0.000 2.393 140 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 140 C C 2.859 177.790 174.990 -0.097 0.000 1.215 140 C CA 1.548 60.526 59.018 -0.068 0.000 1.743 140 C CB -1.382 26.351 27.740 -0.013 0.000 2.044 140 C HN 0.645 nan 8.230 nan 0.000 0.464 141 A N 0.809 123.577 122.820 -0.087 0.000 1.852 141 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 141 A C 2.324 179.827 177.584 -0.136 0.000 1.215 141 A CA 3.428 55.410 52.037 -0.093 0.000 0.641 141 A CB -1.422 17.540 19.000 -0.064 0.000 0.838 141 A HN 0.790 nan 8.150 nan 0.000 0.450 142 S N -0.358 115.246 115.700 -0.159 0.000 2.368 142 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 142 S C 1.949 176.295 174.600 -0.423 0.000 1.044 142 S CA 2.009 60.042 58.200 -0.278 0.000 1.062 142 S CB -1.347 61.695 63.200 -0.264 0.000 0.931 142 S HN 0.674 nan 8.310 nan 0.000 0.440 143 T N 2.796 117.045 114.554 -0.510 0.000 2.544 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 143 T C 2.009 176.518 174.700 -0.318 0.000 1.096 143 T CA 1.828 63.493 62.100 -0.725 0.000 1.181 143 T CB -0.878 67.678 68.868 -0.519 0.000 0.864 143 T HN 0.246 nan 8.240 nan 0.000 0.415 144 V N 2.309 122.129 119.914 -0.157 0.000 2.252 144 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 144 V C 2.538 178.599 176.094 -0.054 0.000 1.056 144 V CA 2.243 64.516 62.300 -0.045 0.000 1.022 144 V CB -0.799 31.028 31.823 0.006 0.000 0.641 144 V HN 0.497 nan 8.190 nan 0.000 0.445 145 M N -0.460 119.083 119.600 -0.095 0.000 2.089 145 M HA -0.255 4.225 4.480 -0.000 0.000 0.257 145 M C 2.177 178.429 176.300 -0.081 0.000 1.071 145 M CA 2.274 57.523 55.300 -0.085 0.000 1.096 145 M CB -0.457 32.080 32.600 -0.106 0.000 1.330 145 M HN 0.322 nan 8.290 nan 0.000 0.403 146 L N 0.102 121.247 121.223 -0.130 0.000 1.976 146 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 146 L C 2.528 179.416 176.870 0.030 0.000 1.071 146 L CA 1.204 56.006 54.840 -0.064 0.000 0.746 146 L CB -0.868 41.167 42.059 -0.039 0.000 0.890 146 L HN 0.352 nan 8.230 nan 0.000 0.432 147 L N -0.319 120.953 121.223 0.081 0.000 2.189 147 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 147 L C 2.708 179.609 176.870 0.051 0.000 1.097 147 L CA 1.121 56.020 54.840 0.099 0.000 0.764 147 L CB -0.641 41.497 42.059 0.131 0.000 0.900 147 L HN 0.303 nan 8.230 nan 0.000 0.436 148 A N -0.365 122.473 122.820 0.029 0.000 1.903 148 A HA 0.011 4.331 4.320 -0.000 0.000 0.213 148 A C 2.126 179.720 177.584 0.016 0.000 1.185 148 A CA 0.882 52.931 52.037 0.020 0.000 0.628 148 A CB -0.276 18.730 19.000 0.010 0.000 0.830 148 A HN 0.332 nan 8.150 nan 0.000 0.446 149 L N -0.169 121.060 121.223 0.011 0.000 2.168 149 L HA 0.076 4.416 4.340 -0.000 0.000 0.203 149 L C 0.254 177.138 176.870 0.023 0.000 1.078 149 L CA 0.027 54.877 54.840 0.015 0.000 0.780 149 L CB -0.376 41.692 42.059 0.015 0.000 0.939 149 L HN 0.049 nan 8.230 nan 0.000 0.451 150 V N 1.721 121.649 119.914 0.024 0.000 2.446 150 V HA 0.129 4.249 4.120 -0.000 0.000 0.276 150 V C -1.948 174.165 176.094 0.032 0.000 1.030 150 V CA -1.323 60.996 62.300 0.030 0.000 1.033 150 V CB -0.398 31.441 31.823 0.027 0.000 0.993 150 V HN 0.049 nan 8.190 nan 0.000 0.477 151 P HA 0.320 nan 4.420 nan 0.000 0.274 151 P C -0.215 177.102 177.300 0.029 0.000 1.256 151 P CA -0.415 62.703 63.100 0.029 0.000 0.795 151 P CB 0.526 32.243 31.700 0.030 0.000 1.038 152 A N 0.600 123.435 122.820 0.024 0.000 2.477 152 A HA 0.439 4.759 4.320 -0.000 0.000 0.246 152 A C 1.474 179.073 177.584 0.026 0.000 1.078 152 A CA 0.624 52.673 52.037 0.020 0.000 0.770 152 A CB -1.512 17.497 19.000 0.015 0.000 1.011 152 A HN 0.870 nan 8.150 nan 0.000 0.494 153 G N 1.689 110.505 108.800 0.027 0.000 2.212 153 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.266 153 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.266 153 G C 1.029 175.964 174.900 0.058 0.000 0.978 153 G CA 0.772 45.893 45.100 0.036 0.000 0.632 153 G HN 1.952 nan 8.290 nan 0.000 0.537 154 G N -0.825 108.012 108.800 0.062 0.000 2.716 154 G HA2 0.468 4.428 3.960 -0.000 0.000 0.251 154 G HA3 0.468 4.428 3.960 -0.000 0.000 0.251 154 G C -0.219 174.767 174.900 0.144 0.000 1.224 154 G CA 0.473 45.627 45.100 0.090 0.000 0.891 154 G HN 0.798 nan 8.290 nan 0.000 0.561 155 H N -1.217 117.879 119.070 0.044 0.000 2.621 155 H HA 0.721 5.277 4.556 -0.000 0.000 0.360 155 H C -0.635 174.739 175.328 0.075 0.000 1.163 155 H CA -0.912 55.169 56.048 0.055 0.000 1.194 155 H CB 1.602 31.397 29.762 0.056 0.000 1.649 155 H HN 0.429 nan 8.280 nan 0.000 0.532 156 I N 3.464 123.736 120.570 -0.496 0.000 2.994 156 I HA 0.517 4.687 4.170 -0.000 0.000 0.306 156 I C -1.610 174.340 176.117 -0.277 0.000 1.195 156 I CA -0.968 60.193 61.300 -0.232 0.000 1.001 156 I CB 2.020 39.963 38.000 -0.094 0.000 1.244 156 I HN 0.403 nan 8.210 nan 0.000 0.437 157 V N 4.436 124.369 119.914 0.031 0.000 2.531 157 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 157 V C -0.065 176.164 176.094 0.225 0.000 1.034 157 V CA -0.302 62.108 62.300 0.184 0.000 0.865 157 V CB 1.681 33.727 31.823 0.371 0.000 0.995 157 V HN 0.889 nan 8.190 nan 0.000 0.424 158 T N 0.265 114.913 114.554 0.156 0.000 2.864 158 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 158 T C 0.050 174.825 174.700 0.126 0.000 1.082 158 T CA -0.245 61.892 62.100 0.062 0.000 1.009 158 T CB 2.044 70.982 68.868 0.117 0.000 1.234 158 T HN 0.754 nan 8.240 nan 0.000 0.526 159 T N -1.640 112.948 114.554 0.055 0.000 2.824 159 T HA 0.403 4.753 4.350 -0.000 0.000 0.277 159 T C 1.673 176.413 174.700 0.067 0.000 0.975 159 T CA 0.155 62.311 62.100 0.094 0.000 0.966 159 T CB 0.653 69.558 68.868 0.062 0.000 1.054 159 T HN 0.988 nan 8.240 nan 0.000 0.533 160 T N -2.402 112.197 114.554 0.074 0.000 2.978 160 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 160 T C 0.862 175.535 174.700 -0.045 0.000 1.063 160 T CA 0.799 62.923 62.100 0.040 0.000 1.140 160 T CB -0.701 68.250 68.868 0.138 0.000 0.886 160 T HN 0.591 nan 8.240 nan 0.000 0.470 161 D N 1.140 121.557 120.400 0.029 0.000 3.008 161 D HA 0.282 4.922 4.640 -0.000 0.000 0.242 161 D C -0.322 176.001 176.300 0.038 0.000 1.222 161 D CA -0.187 53.842 54.000 0.048 0.000 0.883 161 D CB -0.817 40.053 40.800 0.116 0.000 1.110 161 D HN 0.419 nan 8.370 nan 0.000 0.455 162 C N 0.771 120.074 119.300 0.006 0.000 2.649 162 C HA 0.116 4.576 4.460 -0.000 0.000 0.377 162 C C 0.263 175.324 174.990 0.119 0.000 1.321 162 C CA -0.690 58.369 59.018 0.067 0.000 2.368 162 C CB -0.084 27.689 27.740 0.055 0.000 2.597 162 C HN 0.436 nan 8.230 nan 0.000 0.678 163 Y N 2.880 123.227 120.300 0.079 0.000 2.393 163 Y HA 0.335 4.884 4.550 -0.000 0.000 0.338 163 Y C 1.313 177.244 175.900 0.052 0.000 1.029 163 Y CA -0.351 57.802 58.100 0.088 0.000 1.239 163 Y CB 0.072 38.596 38.460 0.107 0.000 1.170 163 Y HN 0.760 nan 8.280 nan 0.000 0.515 164 R N 4.053 124.266 120.500 -0.479 0.000 2.313 164 R HA -0.380 3.960 4.340 -0.000 0.000 0.218 164 R C 1.780 177.714 176.300 -0.610 0.000 1.104 164 R CA 2.984 58.746 56.100 -0.564 0.000 0.793 164 R CB -0.603 29.307 30.300 -0.650 0.000 0.964 164 R HN 0.839 nan 8.270 nan 0.000 0.377 165 K N -1.260 118.564 120.400 -0.960 0.000 2.020 165 K HA -0.075 4.245 4.320 -0.000 0.000 0.212 165 K C 2.158 178.633 176.600 -0.207 0.000 1.050 165 K CA 2.338 58.346 56.287 -0.464 0.000 0.929 165 K CB -0.686 31.630 32.500 -0.307 0.000 0.714 165 K HN 0.431 nan 8.250 nan 0.000 0.443 166 T N 0.394 114.847 114.554 -0.168 0.000 2.760 166 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 166 T C 1.788 176.529 174.700 0.068 0.000 1.047 166 T CA 1.720 63.860 62.100 0.067 0.000 1.139 166 T CB -0.225 68.793 68.868 0.249 0.000 0.855 166 T HN 0.134 nan 8.240 nan 0.000 0.471 167 R N 0.917 121.407 120.500 -0.016 0.000 2.064 167 R HA 0.094 4.434 4.340 -0.000 0.000 0.228 167 R C 2.269 178.583 176.300 0.024 0.000 1.144 167 R CA 1.388 57.490 56.100 0.003 0.000 0.932 167 R CB -0.995 29.270 30.300 -0.059 0.000 0.833 167 R HN 0.395 nan 8.270 nan 0.000 0.429 168 I N 0.212 120.774 120.570 -0.013 0.000 2.113 168 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 168 I C 2.132 178.273 176.117 0.041 0.000 1.057 168 I CA 1.918 63.219 61.300 0.001 0.000 1.314 168 I CB -0.450 37.535 38.000 -0.024 0.000 1.022 168 I HN 0.189 nan 8.210 nan 0.000 0.408 169 F N 1.645 121.560 119.950 -0.059 0.000 2.043 169 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 169 F C 2.364 178.136 175.800 -0.047 0.000 1.118 169 F CA 2.073 60.043 58.000 -0.049 0.000 1.202 169 F CB -0.352 38.615 39.000 -0.054 0.000 0.965 169 F HN -0.088 nan 8.300 nan 0.000 0.482 170 I N 0.092 120.775 120.570 0.187 0.000 2.335 170 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 170 I C 2.065 178.153 176.117 -0.049 0.000 1.129 170 I CA 1.680 63.014 61.300 0.056 0.000 1.402 170 I CB -0.611 37.452 38.000 0.104 0.000 1.069 170 I HN 0.322 nan 8.210 nan 0.000 0.424 171 E N -0.187 119.996 120.200 -0.029 0.000 2.385 171 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 171 E C 1.919 178.483 176.600 -0.060 0.000 1.013 171 E CA 1.414 57.798 56.400 -0.027 0.000 0.866 171 E CB 0.266 29.970 29.700 0.007 0.000 0.832 171 E HN 0.623 nan 8.360 nan 0.000 0.500 172 T N -2.264 112.223 114.554 -0.111 0.000 3.028 172 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 172 T C 1.748 176.335 174.700 -0.189 0.000 0.979 172 T CA -0.245 61.785 62.100 -0.117 0.000 1.004 172 T CB 0.111 68.930 68.868 -0.082 0.000 1.120 172 T HN -0.124 nan 8.240 nan 0.000 0.482 173 I N 2.043 122.401 120.570 -0.353 0.000 2.368 173 I HA 0.245 4.415 4.170 -0.000 0.000 0.238 173 I C 2.565 178.435 176.117 -0.411 0.000 1.076 173 I CA 0.521 61.543 61.300 -0.463 0.000 1.397 173 I CB -1.534 35.936 38.000 -0.883 0.000 1.141 173 I HN 0.203 nan 8.210 nan 0.000 0.430 174 L N 1.606 122.512 121.223 -0.528 0.000 2.103 174 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 174 L C -0.262 176.522 176.870 -0.144 0.000 1.080 174 L CA 1.759 56.431 54.840 -0.280 0.000 0.764 174 L CB -2.282 39.660 42.059 -0.196 0.000 0.890 174 L HN 0.219 nan 8.230 nan 0.000 0.435 175 P HA -0.190 nan 4.420 nan 0.000 0.221 175 P C 1.224 178.489 177.300 -0.058 0.000 1.145 175 P CA 1.404 64.466 63.100 -0.065 0.000 0.795 175 P CB -0.070 31.597 31.700 -0.054 0.000 0.775 176 K N -0.459 119.890 120.400 -0.084 0.000 2.147 176 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 176 K C 1.821 178.394 176.600 -0.045 0.000 1.049 176 K CA 1.135 57.384 56.287 -0.063 0.000 0.936 176 K CB -0.238 32.215 32.500 -0.079 0.000 0.722 176 K HN 0.241 nan 8.250 nan 0.000 0.446 177 M N -0.237 119.334 119.600 -0.049 0.000 2.530 177 M HA 0.154 4.634 4.480 -0.000 0.000 0.231 177 M C 0.690 176.983 176.300 -0.011 0.000 1.180 177 M CA 0.366 55.651 55.300 -0.025 0.000 0.985 177 M CB 0.493 33.080 32.600 -0.023 0.000 1.623 177 M HN 0.291 nan 8.290 nan 0.000 0.475 178 G N 2.288 111.081 108.800 -0.012 0.000 2.168 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 178 G C 0.073 174.986 174.900 0.021 0.000 0.997 178 G CA -0.021 45.082 45.100 0.005 0.000 0.708 178 G HN 0.555 nan 8.290 nan 0.000 0.520 179 I N 1.780 122.356 120.570 0.011 0.000 2.322 179 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 179 I C 1.133 177.277 176.117 0.045 0.000 1.060 179 I CA 0.132 61.450 61.300 0.030 0.000 1.309 179 I CB 1.125 39.129 38.000 0.007 0.000 1.415 179 I HN 0.208 nan 8.210 nan 0.000 0.492 180 T N 5.276 119.902 114.554 0.121 0.000 2.902 180 T HA 0.782 5.132 4.350 -0.000 0.000 0.280 180 T C -0.365 174.397 174.700 0.103 0.000 0.992 180 T CA -0.430 61.776 62.100 0.177 0.000 1.015 180 T CB 1.362 70.396 68.868 0.278 0.000 1.044 180 T HN 0.683 nan 8.240 nan 0.000 0.520 181 A N 1.846 124.702 122.820 0.060 0.000 2.539 181 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 181 A C -0.404 177.215 177.584 0.059 0.000 1.073 181 A CA -0.782 51.168 52.037 -0.145 0.000 0.700 181 A CB 1.871 20.834 19.000 -0.061 0.000 1.296 181 A HN 0.790 nan 8.150 nan 0.000 0.405 182 T N 1.306 115.863 114.554 0.005 0.000 2.809 182 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 182 T C -0.806 173.974 174.700 0.133 0.000 0.992 182 T CA -0.224 61.976 62.100 0.167 0.000 0.957 182 T CB 1.044 70.088 68.868 0.293 0.000 0.942 182 T HN 0.549 nan 8.240 nan 0.000 0.439 183 V N 6.335 126.328 119.914 0.133 0.000 2.333 183 V HA 0.493 4.613 4.120 -0.000 0.000 0.274 183 V C 0.354 176.532 176.094 0.140 0.000 1.028 183 V CA -0.778 61.602 62.300 0.133 0.000 0.851 183 V CB 0.041 31.940 31.823 0.127 0.000 1.000 183 V HN 0.806 nan 8.190 nan 0.000 0.456 184 I N 0.610 121.273 120.570 0.154 0.000 2.863 184 I HA 0.654 4.824 4.170 -0.000 0.000 0.311 184 I C -0.094 176.104 176.117 0.135 0.000 1.026 184 I CA -0.690 60.694 61.300 0.138 0.000 1.077 184 I CB 1.847 39.930 38.000 0.138 0.000 1.262 184 I HN 0.499 nan 8.210 nan 0.000 0.461 185 D N 3.771 124.236 120.400 0.110 0.000 2.345 185 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 185 D C -1.851 174.513 176.300 0.106 0.000 1.108 185 D CA -1.540 52.521 54.000 0.100 0.000 0.894 185 D CB 1.998 42.843 40.800 0.076 0.000 1.203 185 D HN 0.338 nan 8.370 nan 0.000 0.430 186 P HA -0.203 nan 4.420 nan 0.000 0.217 186 P C 0.871 178.229 177.300 0.096 0.000 1.158 186 P CA 1.991 65.160 63.100 0.116 0.000 0.887 186 P CB 0.125 31.884 31.700 0.098 0.000 0.792 187 A N -0.589 122.278 122.820 0.078 0.000 1.872 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 187 A C 1.448 179.064 177.584 0.053 0.000 1.187 187 A CA 0.990 53.067 52.037 0.068 0.000 0.614 187 A CB -1.520 17.521 19.000 0.070 0.000 0.826 187 A HN 0.105 nan 8.150 nan 0.000 0.442 188 D N 0.881 121.312 120.400 0.051 0.000 2.612 188 D HA 0.047 4.687 4.640 -0.000 0.000 0.260 188 D C 1.005 177.317 176.300 0.020 0.000 1.315 188 D CA 0.250 54.274 54.000 0.039 0.000 1.376 188 D CB -0.021 40.807 40.800 0.046 0.000 1.147 188 D HN 0.072 nan 8.370 nan 0.000 0.521 189 V N 3.045 122.963 119.914 0.007 0.000 2.809 189 V HA -0.078 4.042 4.120 -0.000 0.000 0.256 189 V C 2.436 178.515 176.094 -0.026 0.000 1.080 189 V CA 1.605 63.890 62.300 -0.025 0.000 1.102 189 V CB -0.224 31.586 31.823 -0.022 0.000 0.705 189 V HN 0.593 nan 8.190 nan 0.000 0.475 190 G N 0.202 109.000 108.800 -0.005 0.000 2.433 190 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 190 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 190 G C 1.819 176.719 174.900 0.000 0.000 1.186 190 G CA 1.015 46.114 45.100 -0.002 0.000 0.779 190 G HN 0.567 nan 8.290 nan 0.000 0.543 191 A N 0.518 123.345 122.820 0.012 0.000 1.903 191 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 191 A C 2.400 179.993 177.584 0.015 0.000 1.191 191 A CA 2.006 54.057 52.037 0.025 0.000 0.638 191 A CB -0.588 18.438 19.000 0.044 0.000 0.823 191 A HN 0.523 nan 8.150 nan 0.000 0.451 192 L N -0.082 121.129 121.223 -0.019 0.000 1.970 192 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 192 L C 2.361 179.198 176.870 -0.056 0.000 1.071 192 L CA 2.879 57.675 54.840 -0.073 0.000 0.751 192 L CB -0.815 41.123 42.059 -0.202 0.000 0.889 192 L HN 0.607 nan 8.230 nan 0.000 0.432 193 E N -0.923 119.244 120.200 -0.054 0.000 2.130 193 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 193 E C 2.142 178.737 176.600 -0.009 0.000 0.998 193 E CA 1.709 58.089 56.400 -0.034 0.000 0.806 193 E CB -0.272 29.412 29.700 -0.027 0.000 0.738 193 E HN 0.484 nan 8.360 nan 0.000 0.459 194 L N 0.782 122.005 121.223 0.001 0.000 1.961 194 L HA -0.066 4.273 4.340 -0.000 0.000 0.209 194 L C 2.366 179.249 176.870 0.022 0.000 1.075 194 L CA 2.433 57.280 54.840 0.012 0.000 0.749 194 L CB -1.099 40.970 42.059 0.017 0.000 0.890 194 L HN 0.135 nan 8.230 nan 0.000 0.433 195 A N -0.270 122.574 122.820 0.039 0.000 1.927 195 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 195 A C 2.236 179.860 177.584 0.066 0.000 1.185 195 A CA 2.096 54.173 52.037 0.068 0.000 0.639 195 A CB -1.164 17.908 19.000 0.119 0.000 0.820 195 A HN 0.520 nan 8.150 nan 0.000 0.451 196 L N 0.324 121.574 121.223 0.046 0.000 2.081 196 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 196 L C 1.973 178.866 176.870 0.037 0.000 1.080 196 L CA 1.928 56.794 54.840 0.043 0.000 0.754 196 L CB -1.330 40.735 42.059 0.010 0.000 0.893 196 L HN 0.506 nan 8.230 nan 0.000 0.433 197 N N -1.650 117.064 118.700 0.024 0.000 2.387 197 N HA -0.065 4.675 4.740 -0.000 0.000 0.176 197 N C 1.605 177.121 175.510 0.011 0.000 1.022 197 N CA 0.320 53.380 53.050 0.016 0.000 0.883 197 N CB 0.244 38.738 38.487 0.011 0.000 1.019 197 N HN 0.482 nan 8.380 nan 0.000 0.435 198 Q N 1.261 121.066 119.800 0.008 0.000 1.921 198 Q HA -0.083 4.257 4.340 -0.000 0.000 0.208 198 Q C 0.432 176.417 176.000 -0.026 0.000 0.994 198 Q CA 1.447 57.245 55.803 -0.008 0.000 0.857 198 Q CB -0.009 28.724 28.738 -0.008 0.000 0.925 198 Q HN 0.192 nan 8.270 nan 0.000 0.421 199 K N 0.412 120.784 120.400 -0.045 0.000 2.419 199 K HA 0.216 4.536 4.320 -0.000 0.000 0.246 199 K C -0.169 176.430 176.600 -0.002 0.000 1.037 199 K CA -0.549 55.685 56.287 -0.088 0.000 0.982 199 K CB 0.569 32.881 32.500 -0.314 0.000 1.283 199 K HN -0.209 nan 8.250 nan 0.000 0.500 200 K N 1.980 122.389 120.400 0.015 0.000 2.296 200 K HA 0.186 4.506 4.320 -0.000 0.000 0.257 200 K C -1.174 175.509 176.600 0.137 0.000 1.088 200 K CA -0.305 56.021 56.287 0.065 0.000 0.980 200 K CB 0.448 32.976 32.500 0.047 0.000 1.430 200 K HN 0.350 nan 8.250 nan 0.000 0.441 201 V N 4.667 124.681 119.914 0.168 0.000 2.479 201 V HA -0.020 4.100 4.120 -0.000 0.000 0.281 201 V C 1.297 177.479 176.094 0.148 0.000 1.031 201 V CA 0.154 62.579 62.300 0.208 0.000 1.038 201 V CB 0.674 32.617 31.823 0.199 0.000 0.981 201 V HN 0.716 nan 8.190 nan 0.000 0.478 202 N N 3.270 122.052 118.700 0.135 0.000 2.251 202 N HA 0.252 4.992 4.740 -0.000 0.000 0.181 202 N C 0.046 175.621 175.510 0.109 0.000 1.019 202 N CA 0.451 53.562 53.050 0.102 0.000 0.862 202 N CB 0.339 38.876 38.487 0.082 0.000 0.992 202 N HN 0.666 nan 8.380 nan 0.000 0.429 203 L N -1.326 119.973 121.223 0.127 0.000 2.545 203 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 203 L C -1.941 175.066 176.870 0.229 0.000 0.942 203 L CA -0.931 54.007 54.840 0.164 0.000 0.855 203 L CB 1.331 43.460 42.059 0.117 0.000 1.374 203 L HN -0.158 nan 8.230 nan 0.000 0.411 204 F N 4.994 125.016 119.950 0.120 0.000 2.420 204 F HA 0.708 5.235 4.527 -0.000 0.000 0.342 204 F C -1.493 174.420 175.800 0.189 0.000 1.113 204 F CA -0.909 57.164 58.000 0.122 0.000 1.059 204 F CB 1.418 40.470 39.000 0.086 0.000 1.128 204 F HN 0.450 nan 8.300 nan 0.000 0.475 205 F N 5.561 125.095 119.950 -0.692 0.000 2.561 205 F HA 0.619 5.146 4.527 -0.000 0.000 0.313 205 F C -1.023 174.360 175.800 -0.696 0.000 1.126 205 F CA -0.087 57.578 58.000 -0.560 0.000 0.918 205 F CB 1.718 40.577 39.000 -0.235 0.000 1.199 205 F HN 0.653 nan 8.300 nan 0.000 0.444 206 T N 4.269 118.030 114.554 -1.322 0.000 2.830 206 T HA 0.354 4.704 4.350 -0.000 0.000 0.322 206 T C -1.988 172.262 174.700 -0.750 0.000 1.501 206 T CA -0.743 60.788 62.100 -0.949 0.000 1.036 206 T CB 1.454 69.973 68.868 -0.581 0.000 1.379 206 T HN 0.758 nan 8.240 nan 0.000 0.493 207 E N 1.127 121.058 120.200 -0.448 0.000 2.191 207 E HA 0.661 5.011 4.350 -0.000 0.000 0.278 207 E C -0.952 175.586 176.600 -0.104 0.000 0.972 207 E CA -1.005 55.252 56.400 -0.239 0.000 0.804 207 E CB 1.857 31.503 29.700 -0.090 0.000 1.110 207 E HN 0.393 nan 8.360 nan 0.000 0.394 208 S N 3.188 118.851 115.700 -0.061 0.000 2.720 208 S HA 0.385 4.854 4.470 -0.000 0.000 0.278 208 S C -2.729 171.875 174.600 0.007 0.000 1.172 208 S CA -1.430 56.756 58.200 -0.023 0.000 1.019 208 S CB 1.057 64.242 63.200 -0.025 0.000 1.049 208 S HN 0.297 nan 8.310 nan 0.000 0.483 209 P HA 0.211 nan 4.420 nan 0.000 0.271 209 P C 0.034 177.302 177.300 -0.054 0.000 1.244 209 P CA -0.097 62.974 63.100 -0.048 0.000 0.793 209 P CB 0.422 32.042 31.700 -0.134 0.000 0.984 210 T N -0.001 114.493 114.554 -0.101 0.000 2.862 210 T HA 0.318 4.668 4.350 -0.000 0.000 0.276 210 T C -0.312 174.245 174.700 -0.238 0.000 0.974 210 T CA -0.535 61.523 62.100 -0.070 0.000 0.966 210 T CB -0.005 68.870 68.868 0.012 0.000 1.072 210 T HN 0.420 nan 8.240 nan 0.000 0.538 211 N N 0.516 119.172 118.700 -0.074 0.000 2.314 211 N HA 0.472 5.212 4.740 -0.000 0.000 0.294 211 N C -2.246 173.185 175.510 -0.132 0.000 1.029 211 N CA -1.861 51.127 53.050 -0.104 0.000 0.845 211 N CB 2.117 40.770 38.487 0.278 0.000 1.321 211 N HN 0.227 nan 8.380 nan 0.000 0.481 212 P HA 0.195 nan 4.420 nan 0.000 0.275 212 P C -0.245 176.683 177.300 -0.620 0.000 1.310 212 P CA 0.052 62.839 63.100 -0.522 0.000 0.904 212 P CB 0.072 31.450 31.700 -0.538 0.000 1.381 213 F N 0.558 120.355 119.950 -0.255 0.000 2.769 213 F HA 0.231 4.758 4.527 -0.000 0.000 0.304 213 F C 1.260 177.040 175.800 -0.033 0.000 1.158 213 F CA -0.210 57.639 58.000 -0.252 0.000 1.398 213 F CB -1.110 37.714 39.000 -0.293 0.000 1.094 213 F HN -0.303 nan 8.300 nan 0.000 0.553 214 L N -0.696 120.483 121.223 -0.074 0.000 3.905 214 L HA -0.342 3.998 4.340 -0.000 0.000 0.437 214 L C 0.874 177.801 176.870 0.094 0.000 1.152 214 L CA 0.224 54.990 54.840 -0.124 0.000 0.935 214 L CB -1.788 40.178 42.059 -0.155 0.000 1.841 214 L HN 0.138 nan 8.230 nan 0.000 0.998 215 R N -0.289 120.325 120.500 0.190 0.000 2.861 215 R HA 0.312 4.652 4.340 -0.000 0.000 0.268 215 R C 0.094 176.468 176.300 0.124 0.000 1.027 215 R CA 0.281 56.530 56.100 0.248 0.000 1.163 215 R CB 0.352 30.750 30.300 0.163 0.000 1.060 215 R HN 0.301 nan 8.270 nan 0.000 0.483 216 C N 0.449 119.827 119.300 0.131 0.000 2.712 216 C HA 0.486 4.946 4.460 -0.000 0.000 0.308 216 C C -0.089 174.928 174.990 0.044 0.000 1.201 216 C CA -0.837 58.208 59.018 0.046 0.000 1.554 216 C CB 2.019 29.760 27.740 0.001 0.000 2.117 216 C HN 0.467 nan 8.230 nan 0.000 0.480 217 V N 1.904 121.838 119.914 0.033 0.000 2.435 217 V HA 0.257 4.377 4.120 -0.000 0.000 0.290 217 V C 0.083 176.190 176.094 0.022 0.000 1.030 217 V CA 0.020 62.351 62.300 0.051 0.000 0.881 217 V CB 1.657 33.544 31.823 0.107 0.000 0.983 217 V HN 0.911 nan 8.190 nan 0.000 0.445 218 D N 4.515 124.920 120.400 0.007 0.000 2.540 218 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 218 D C 1.262 177.559 176.300 -0.005 0.000 1.181 218 D CA 0.323 54.315 54.000 -0.013 0.000 1.119 218 D CB 0.085 40.875 40.800 -0.016 0.000 1.119 218 D HN 0.497 nan 8.370 nan 0.000 0.498 219 I N 1.427 121.999 120.570 0.003 0.000 2.093 219 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 219 I C 2.418 178.522 176.117 -0.022 0.000 1.026 219 I CA 1.407 62.711 61.300 0.007 0.000 1.295 219 I CB -0.249 37.752 38.000 0.002 0.000 1.007 219 I HN 0.419 nan 8.210 nan 0.000 0.401 220 E N 0.491 120.674 120.200 -0.028 0.000 2.086 220 E HA -0.316 4.034 4.350 -0.000 0.000 0.205 220 E C 2.142 178.709 176.600 -0.055 0.000 1.027 220 E CA 2.143 58.519 56.400 -0.040 0.000 0.830 220 E CB -0.169 29.515 29.700 -0.026 0.000 0.751 220 E HN 0.318 nan 8.360 nan 0.000 0.456 221 L N 0.488 121.685 121.223 -0.043 0.000 1.961 221 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 221 L C 2.446 179.267 176.870 -0.080 0.000 1.072 221 L CA 1.629 56.440 54.840 -0.049 0.000 0.749 221 L CB -0.978 41.062 42.059 -0.033 0.000 0.889 221 L HN 0.023 nan 8.230 nan 0.000 0.432 222 V N -0.503 119.358 119.914 -0.089 0.000 2.250 222 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 222 V C 2.689 178.689 176.094 -0.157 0.000 1.060 222 V CA 2.074 64.283 62.300 -0.152 0.000 1.030 222 V CB -1.164 30.576 31.823 -0.138 0.000 0.643 222 V HN 0.576 nan 8.190 nan 0.000 0.445 223 S N -1.064 114.549 115.700 -0.145 0.000 2.368 223 S HA -0.336 4.134 4.470 -0.000 0.000 0.226 223 S C 2.057 176.428 174.600 -0.381 0.000 1.044 223 S CA 2.300 60.317 58.200 -0.305 0.000 1.062 223 S CB -0.353 62.677 63.200 -0.284 0.000 0.931 223 S HN 0.579 nan 8.310 nan 0.000 0.440 224 K N 0.513 120.789 120.400 -0.207 0.000 2.009 224 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 224 K C 2.070 178.632 176.600 -0.063 0.000 1.049 224 K CA 1.374 57.592 56.287 -0.114 0.000 0.929 224 K CB -0.329 32.133 32.500 -0.063 0.000 0.714 224 K HN 0.270 nan 8.250 nan 0.000 0.440 225 L N 0.418 121.597 121.223 -0.074 0.000 1.971 225 L HA -0.344 3.996 4.340 -0.000 0.000 0.215 225 L C 2.732 179.590 176.870 -0.020 0.000 1.072 225 L CA 1.568 56.377 54.840 -0.052 0.000 0.758 225 L CB -0.762 41.244 42.059 -0.088 0.000 0.889 225 L HN 0.425 nan 8.230 nan 0.000 0.433 226 C N -0.921 118.357 119.300 -0.037 0.000 2.388 226 C HA -0.241 4.219 4.460 -0.000 0.000 0.277 226 C C 2.583 177.677 174.990 0.172 0.000 1.210 226 C CA 0.895 59.945 59.018 0.053 0.000 1.743 226 C CB -1.564 26.226 27.740 0.082 0.000 2.047 226 C HN 0.506 nan 8.230 nan 0.000 0.458 227 H N -0.240 118.843 119.070 0.023 0.000 2.492 227 H HA -0.174 4.381 4.556 -0.000 0.000 0.296 227 H C 2.228 177.567 175.328 0.019 0.000 1.095 227 H CA 1.190 57.254 56.048 0.027 0.000 1.281 227 H CB -0.111 29.667 29.762 0.026 0.000 1.374 227 H HN 0.641 nan 8.280 nan 0.000 0.545 228 E N 0.624 120.905 120.200 0.135 0.000 2.208 228 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 228 E C 1.135 177.770 176.600 0.058 0.000 0.988 228 E CA 0.601 57.045 56.400 0.074 0.000 0.828 228 E CB 0.367 30.094 29.700 0.044 0.000 0.763 228 E HN 0.252 nan 8.360 nan 0.000 0.478 229 K N -0.972 119.467 120.400 0.066 0.000 2.399 229 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 229 K C 0.786 177.422 176.600 0.058 0.000 1.023 229 K CA 0.604 56.924 56.287 0.054 0.000 1.127 229 K CB 1.335 33.866 32.500 0.051 0.000 0.856 229 K HN 0.226 nan 8.250 nan 0.000 0.514 230 G N 1.480 110.315 108.800 0.059 0.000 2.184 230 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.264 230 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.264 230 G C 0.437 175.369 174.900 0.053 0.000 0.975 230 G CA 0.407 45.528 45.100 0.036 0.000 0.642 230 G HN 0.538 nan 8.290 nan 0.000 0.536 231 A N -0.406 122.475 122.820 0.103 0.000 2.386 231 A HA 0.728 5.048 4.320 -0.000 0.000 0.248 231 A C 0.520 178.210 177.584 0.176 0.000 1.082 231 A CA 0.141 52.261 52.037 0.138 0.000 0.789 231 A CB 0.466 19.563 19.000 0.161 0.000 1.025 231 A HN 0.849 nan 8.150 nan 0.000 0.490 232 L N 1.068 122.395 121.223 0.173 0.000 2.344 232 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 232 L C -0.635 176.396 176.870 0.268 0.000 1.035 232 L CA -0.704 54.248 54.840 0.187 0.000 0.807 232 L CB 1.861 43.991 42.059 0.118 0.000 1.237 232 L HN 0.438 nan 8.230 nan 0.000 0.442 233 V N 0.968 121.056 119.914 0.290 0.000 2.540 233 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 233 V C -0.730 175.474 176.094 0.184 0.000 1.035 233 V CA -0.655 61.812 62.300 0.279 0.000 0.873 233 V CB 1.740 33.725 31.823 0.271 0.000 0.992 233 V HN 0.849 nan 8.190 nan 0.000 0.428 234 C N 7.214 126.593 119.300 0.132 0.000 2.397 234 C HA 0.730 5.190 4.460 -0.000 0.000 0.325 234 C C -0.905 174.041 174.990 -0.074 0.000 1.201 234 C CA -0.392 58.696 59.018 0.117 0.000 1.377 234 C CB 0.089 28.010 27.740 0.302 0.000 2.038 234 C HN 0.737 nan 8.230 nan 0.000 0.457 235 I N 5.196 125.715 120.570 -0.086 0.000 2.406 235 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 235 I C -0.068 175.921 176.117 -0.213 0.000 0.999 235 I CA -0.020 61.159 61.300 -0.202 0.000 1.124 235 I CB 1.579 39.517 38.000 -0.104 0.000 1.289 235 I HN 0.668 nan 8.210 nan 0.000 0.441 236 D N 5.235 125.448 120.400 -0.310 0.000 2.494 236 D HA 0.244 4.884 4.640 -0.000 0.000 0.217 236 D C 1.090 177.259 176.300 -0.219 0.000 1.153 236 D CA -0.181 53.679 54.000 -0.233 0.000 0.954 236 D CB 0.708 41.396 40.800 -0.185 0.000 1.034 236 D HN 0.751 nan 8.370 nan 0.000 0.518 237 G N 2.362 110.938 108.800 -0.374 0.000 3.332 237 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.242 237 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.242 237 G C 1.374 176.144 174.900 -0.217 0.000 1.276 237 G CA -0.037 44.899 45.100 -0.273 0.000 0.988 237 G HN 0.404 nan 8.290 nan 0.000 0.517 238 T N 1.055 115.515 114.554 -0.158 0.000 2.570 238 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 238 T C 1.898 176.807 174.700 0.349 0.000 1.071 238 T CA 1.457 63.619 62.100 0.103 0.000 1.172 238 T CB -0.343 68.518 68.868 -0.011 0.000 0.864 238 T HN 0.311 nan 8.240 nan 0.000 0.421 239 F N 1.368 121.515 119.950 0.328 0.000 2.161 239 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 239 F C 2.559 178.478 175.800 0.200 0.000 1.089 239 F CA 0.901 59.143 58.000 0.402 0.000 1.282 239 F CB -0.807 38.293 39.000 0.167 0.000 1.010 239 F HN 0.156 nan 8.300 nan 0.000 0.485 240 A N -1.158 121.831 122.820 0.281 0.000 1.845 240 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 240 A C 0.911 178.509 177.584 0.024 0.000 1.195 240 A CA 1.699 53.797 52.037 0.101 0.000 0.616 240 A CB -0.820 18.223 19.000 0.071 0.000 0.832 240 A HN 0.302 nan 8.150 nan 0.000 0.443 241 T N -1.722 112.936 114.554 0.174 0.000 0.541 241 T HA -0.064 4.286 4.350 -0.000 0.000 0.774 241 T C -2.289 172.452 174.700 0.067 0.000 0.992 241 T CA 0.113 62.268 62.100 0.091 0.000 4.077 241 T CB -0.503 68.266 68.868 -0.164 0.000 2.303 241 T HN 0.267 nan 8.240 nan 0.000 0.398 242 P HA -0.024 nan 4.420 nan 0.000 0.226 242 P C 1.481 178.753 177.300 -0.046 0.000 1.146 242 P CA 1.002 64.073 63.100 -0.048 0.000 0.773 242 P CB 0.066 31.674 31.700 -0.154 0.000 0.772 243 L N -0.936 120.250 121.223 -0.062 0.000 2.202 243 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 243 L C 1.877 178.703 176.870 -0.073 0.000 1.083 243 L CA 0.929 55.733 54.840 -0.062 0.000 0.790 243 L CB -0.710 41.315 42.059 -0.056 0.000 0.942 243 L HN -0.069 nan 8.230 nan 0.000 0.452 244 N N 0.375 119.020 118.700 -0.091 0.000 2.461 244 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 244 N C -0.053 175.388 175.510 -0.114 0.000 1.134 244 N CA 0.221 53.193 53.050 -0.130 0.000 0.878 244 N CB 0.367 38.754 38.487 -0.166 0.000 0.972 244 N HN 0.525 nan 8.380 nan 0.000 0.456 245 Q N -1.617 118.147 119.800 -0.061 0.000 2.791 245 Q HA 0.189 4.529 4.340 -0.000 0.000 0.280 245 Q C -1.851 174.145 176.000 -0.006 0.000 0.928 245 Q CA -0.883 54.895 55.803 -0.041 0.000 0.819 245 Q CB 0.785 29.497 28.738 -0.042 0.000 1.552 245 Q HN -0.214 nan 8.270 nan 0.000 0.410 246 K N 1.330 121.727 120.400 -0.005 0.000 2.679 246 K HA 0.432 4.752 4.320 -0.000 0.000 0.188 246 K C 0.368 176.977 176.600 0.015 0.000 1.055 246 K CA 0.211 56.504 56.287 0.010 0.000 1.006 246 K CB 1.479 33.979 32.500 -0.000 0.000 1.317 246 K HN 0.727 nan 8.250 nan 0.000 0.584 247 A N 2.161 124.996 122.820 0.024 0.000 1.958 247 A HA -0.188 4.131 4.320 -0.000 0.000 0.221 247 A C 1.975 179.574 177.584 0.025 0.000 1.178 247 A CA 1.445 53.493 52.037 0.018 0.000 0.642 247 A CB -0.416 18.592 19.000 0.013 0.000 0.816 247 A HN 0.599 nan 8.150 nan 0.000 0.453 248 L N -1.198 120.046 121.223 0.036 0.000 2.046 248 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 248 L C 3.079 179.968 176.870 0.032 0.000 1.077 248 L CA 1.111 55.975 54.840 0.040 0.000 0.747 248 L CB -0.457 41.626 42.059 0.040 0.000 0.896 248 L HN 0.475 nan 8.230 nan 0.000 0.432 249 A N -0.360 122.472 122.820 0.020 0.000 1.969 249 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 249 A C 2.031 179.621 177.584 0.009 0.000 1.169 249 A CA 0.956 53.001 52.037 0.013 0.000 0.635 249 A CB -0.484 18.519 19.000 0.005 0.000 0.810 249 A HN 0.397 nan 8.150 nan 0.000 0.445 250 L N -1.395 119.831 121.223 0.005 0.000 2.610 250 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 250 L C 1.738 178.602 176.870 -0.011 0.000 1.149 250 L CA 0.717 55.554 54.840 -0.005 0.000 0.872 250 L CB -0.424 41.630 42.059 -0.009 0.000 0.992 250 L HN 0.624 nan 8.230 nan 0.000 0.447 251 G N -0.567 108.236 108.800 0.005 0.000 2.278 251 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.210 251 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.210 251 G C 0.550 175.466 174.900 0.027 0.000 1.000 251 G CA -0.160 44.941 45.100 0.001 0.000 0.635 251 G HN 0.454 nan 8.290 nan 0.000 0.495 252 A N 0.637 123.475 122.820 0.030 0.000 2.586 252 A HA 0.413 4.733 4.320 -0.000 0.000 0.231 252 A C 1.267 178.928 177.584 0.128 0.000 1.055 252 A CA 1.337 53.417 52.037 0.072 0.000 0.756 252 A CB 0.182 19.214 19.000 0.053 0.000 0.988 252 A HN 0.264 nan 8.150 nan 0.000 0.509 253 D N 0.254 120.761 120.400 0.178 0.000 2.149 253 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 253 D C 0.230 176.589 176.300 0.099 0.000 0.967 253 D CA 1.342 55.436 54.000 0.157 0.000 0.848 253 D CB 0.033 40.935 40.800 0.171 0.000 0.998 253 D HN 0.492 nan 8.370 nan 0.000 0.474 254 L N 0.210 121.490 121.223 0.096 0.000 2.422 254 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 254 L C -0.814 176.095 176.870 0.066 0.000 0.984 254 L CA -0.861 54.025 54.840 0.075 0.000 0.819 254 L CB 3.342 45.446 42.059 0.075 0.000 1.330 254 L HN -0.305 nan 8.230 nan 0.000 0.410 255 V N 4.475 124.425 119.914 0.060 0.000 2.531 255 V HA 0.723 4.843 4.120 -0.000 0.000 0.301 255 V C -1.163 174.967 176.094 0.060 0.000 1.034 255 V CA -0.458 61.866 62.300 0.040 0.000 0.865 255 V CB 1.939 33.803 31.823 0.069 0.000 0.995 255 V HN 0.621 nan 8.190 nan 0.000 0.424 256 L N 4.942 126.160 121.223 -0.010 0.000 2.341 256 L HA 0.818 5.158 4.340 -0.000 0.000 0.267 256 L C -0.643 176.149 176.870 -0.129 0.000 1.009 256 L CA -0.102 54.753 54.840 0.026 0.000 0.819 256 L CB 2.272 44.363 42.059 0.054 0.000 1.323 256 L HN 0.715 nan 8.230 nan 0.000 0.425 257 H N 0.521 119.593 119.070 0.003 0.000 2.894 257 H HA 0.449 5.005 4.556 -0.000 0.000 0.368 257 H C -1.059 174.242 175.328 -0.046 0.000 1.181 257 H CA -0.751 55.293 56.048 -0.007 0.000 1.146 257 H CB 2.350 32.114 29.762 0.003 0.000 1.839 257 H HN 0.740 nan 8.280 nan 0.000 0.557 258 S N 0.876 116.601 115.700 0.043 0.000 2.475 258 S HA 0.327 4.797 4.470 -0.000 0.000 0.249 258 S C 1.119 175.665 174.600 -0.090 0.000 1.298 258 S CA -0.189 57.962 58.200 -0.081 0.000 1.125 258 S CB -0.103 62.973 63.200 -0.206 0.000 1.054 258 S HN 0.717 nan 8.310 nan 0.000 0.484 259 A N 3.629 126.420 122.820 -0.049 0.000 2.204 259 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 259 A C 2.034 179.550 177.584 -0.113 0.000 1.165 259 A CA 2.143 54.144 52.037 -0.059 0.000 0.671 259 A CB -1.198 17.770 19.000 -0.053 0.000 0.792 259 A HN 0.775 nan 8.150 nan 0.000 0.473 260 T N -0.012 114.440 114.554 -0.170 0.000 2.803 260 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 260 T C 1.769 176.282 174.700 -0.312 0.000 1.052 260 T CA 1.568 63.535 62.100 -0.221 0.000 1.136 260 T CB -0.056 68.657 68.868 -0.259 0.000 0.864 260 T HN 0.522 nan 8.240 nan 0.000 0.467 261 K N 0.697 120.847 120.400 -0.416 0.000 2.165 261 K HA 0.230 4.550 4.320 -0.000 0.000 0.213 261 K C 1.874 178.217 176.600 -0.429 0.000 1.036 261 K CA 0.716 56.620 56.287 -0.639 0.000 0.981 261 K CB -1.073 30.787 32.500 -1.066 0.000 1.059 261 K HN 0.259 nan 8.250 nan 0.000 0.457 262 F N 1.812 121.704 119.950 -0.097 0.000 2.118 262 F HA 0.066 4.593 4.527 -0.000 0.000 0.293 262 F C 2.553 178.343 175.800 -0.017 0.000 1.102 262 F CA 0.621 58.615 58.000 -0.011 0.000 1.247 262 F CB -1.084 37.945 39.000 0.049 0.000 1.017 262 F HN -0.059 nan 8.300 nan 0.000 0.475 263 L N -0.063 121.254 121.223 0.157 0.000 2.010 263 L HA -0.267 4.073 4.340 -0.000 0.000 0.219 263 L C 2.676 179.575 176.870 0.047 0.000 1.077 263 L CA 1.818 56.691 54.840 0.055 0.000 0.773 263 L CB -1.463 40.586 42.059 -0.016 0.000 0.892 263 L HN 0.338 nan 8.230 nan 0.000 0.436 264 G N -1.619 107.194 108.800 0.021 0.000 2.408 264 G HA2 0.012 3.972 3.960 -0.000 0.000 0.215 264 G HA3 0.012 3.972 3.960 -0.000 0.000 0.215 264 G C 1.284 176.277 174.900 0.155 0.000 1.156 264 G CA 0.540 45.664 45.100 0.039 0.000 0.793 264 G HN 0.584 nan 8.290 nan 0.000 0.535 265 G N -0.332 108.510 108.800 0.070 0.000 2.380 265 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 265 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 265 G C 0.511 175.352 174.900 -0.098 0.000 0.989 265 G CA 1.317 46.431 45.100 0.022 0.000 0.836 265 G HN 0.688 nan 8.290 nan 0.000 0.511 266 H N -1.158 117.883 119.070 -0.048 0.000 3.052 266 H HA 0.226 4.781 4.556 -0.000 0.000 0.257 266 H C 1.158 176.444 175.328 -0.070 0.000 1.193 266 H CA -0.250 55.775 56.048 -0.039 0.000 1.072 266 H CB 0.373 30.119 29.762 -0.027 0.000 1.685 266 H HN 0.290 nan 8.280 nan 0.000 0.630 267 N N 2.128 120.809 118.700 -0.032 0.000 2.716 267 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 267 N C -0.601 174.865 175.510 -0.073 0.000 1.033 267 N CA 1.574 54.568 53.050 -0.093 0.000 0.727 267 N CB -0.869 37.544 38.487 -0.124 0.000 0.950 267 N HN 0.742 nan 8.380 nan 0.000 0.541 268 D N -2.358 118.016 120.400 -0.043 0.000 2.602 268 D HA 0.311 4.951 4.640 -0.000 0.000 0.265 268 D C 0.018 176.287 176.300 -0.051 0.000 1.454 268 D CA -0.291 53.682 54.000 -0.045 0.000 0.795 268 D CB -0.006 40.783 40.800 -0.018 0.000 1.140 268 D HN 0.090 nan 8.370 nan 0.000 0.486 269 V N -0.067 119.808 119.914 -0.066 0.000 3.108 269 V HA 0.431 4.550 4.120 -0.000 0.000 0.287 269 V C -2.056 173.985 176.094 -0.088 0.000 1.436 269 V CA -0.817 61.443 62.300 -0.066 0.000 1.001 269 V CB 2.017 33.810 31.823 -0.051 0.000 1.141 269 V HN 0.138 nan 8.190 nan 0.000 0.443 270 L N 5.025 126.199 121.223 -0.082 0.000 2.334 270 L HA 1.041 5.381 4.340 -0.000 0.000 0.273 270 L C -0.032 176.792 176.870 -0.076 0.000 1.013 270 L CA -0.445 54.339 54.840 -0.094 0.000 0.816 270 L CB 1.703 43.710 42.059 -0.086 0.000 1.278 270 L HN 1.042 nan 8.230 nan 0.000 0.431 271 A N 1.135 123.905 122.820 -0.083 0.000 2.573 271 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 271 A C -0.549 176.996 177.584 -0.065 0.000 1.060 271 A CA -0.149 51.850 52.037 -0.064 0.000 0.736 271 A CB 1.243 20.208 19.000 -0.058 0.000 1.280 271 A HN 0.789 nan 8.150 nan 0.000 0.401 272 G N -0.803 107.964 108.800 -0.054 0.000 2.502 272 G HA2 0.654 4.614 3.960 -0.000 0.000 0.305 272 G HA3 0.654 4.614 3.960 -0.000 0.000 0.305 272 G C -0.298 174.576 174.900 -0.044 0.000 1.190 272 G CA -0.046 45.023 45.100 -0.052 0.000 0.933 272 G HN 2.295 nan 8.290 nan 0.000 0.503 273 C N 0.723 120.008 119.300 -0.024 0.000 3.050 273 C HA 0.597 5.057 4.460 -0.000 0.000 0.416 273 C C -1.266 173.738 174.990 0.024 0.000 0.994 273 C CA -0.916 58.096 59.018 -0.010 0.000 1.222 273 C CB -0.628 27.115 27.740 0.005 0.000 1.612 273 C HN 0.642 nan 8.230 nan 0.000 0.550 274 I N 5.678 126.247 120.570 -0.001 0.000 2.499 274 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 274 I C -0.019 176.108 176.117 0.017 0.000 1.048 274 I CA 0.017 61.328 61.300 0.018 0.000 1.062 274 I CB 2.389 40.383 38.000 -0.011 0.000 1.238 274 I HN 0.743 nan 8.210 nan 0.000 0.426 275 S N 3.580 119.307 115.700 0.045 0.000 2.536 275 S HA 0.990 5.460 4.470 -0.000 0.000 0.298 275 S C -0.051 174.570 174.600 0.036 0.000 1.083 275 S CA -0.786 57.433 58.200 0.031 0.000 0.995 275 S CB 2.388 65.609 63.200 0.034 0.000 1.058 275 S HN 1.016 nan 8.310 nan 0.000 0.488 276 G N 1.069 109.884 108.800 0.025 0.000 2.325 276 G HA2 0.526 4.486 3.960 -0.000 0.000 0.295 276 G HA3 0.526 4.486 3.960 -0.000 0.000 0.295 276 G C -3.575 171.338 174.900 0.021 0.000 1.274 276 G CA -0.807 44.311 45.100 0.030 0.000 0.857 276 G HN 0.513 nan 8.290 nan 0.000 0.499 277 P HA 0.207 nan 4.420 nan 0.000 0.272 277 P C 1.171 178.478 177.300 0.010 0.000 1.223 277 P CA -0.409 62.701 63.100 0.016 0.000 0.784 277 P CB 1.623 33.334 31.700 0.017 0.000 0.923 278 L N 2.512 123.740 121.223 0.008 0.000 1.943 278 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 278 L C 2.629 179.500 176.870 0.002 0.000 1.074 278 L CA 1.910 56.754 54.840 0.006 0.000 0.759 278 L CB -0.548 41.515 42.059 0.007 0.000 0.888 278 L HN 0.467 nan 8.230 nan 0.000 0.433 279 K N -0.354 120.047 120.400 0.001 0.000 2.259 279 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 279 K C 1.851 178.450 176.600 -0.002 0.000 1.044 279 K CA 1.648 57.934 56.287 -0.002 0.000 0.931 279 K CB -0.089 32.410 32.500 -0.003 0.000 0.726 279 K HN 0.396 nan 8.250 nan 0.000 0.467 280 L N -0.802 120.421 121.223 0.001 0.000 2.194 280 L HA -0.093 4.247 4.340 -0.000 0.000 0.197 280 L C 2.347 179.216 176.870 -0.002 0.000 1.106 280 L CA 0.532 55.373 54.840 0.002 0.000 0.785 280 L CB -0.587 41.478 42.059 0.010 0.000 0.960 280 L HN 0.004 nan 8.230 nan 0.000 0.465 281 V N 0.098 120.011 119.914 -0.002 0.000 2.317 281 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 281 V C 2.814 178.895 176.094 -0.023 0.000 1.065 281 V CA 2.657 64.950 62.300 -0.011 0.000 1.049 281 V CB -0.313 31.505 31.823 -0.008 0.000 0.651 281 V HN 0.739 nan 8.190 nan 0.000 0.450 282 S N -0.891 114.798 115.700 -0.018 0.000 2.374 282 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 282 S C 1.954 176.530 174.600 -0.040 0.000 1.037 282 S CA 1.830 60.013 58.200 -0.028 0.000 1.024 282 S CB -0.792 62.399 63.200 -0.015 0.000 0.861 282 S HN 0.762 nan 8.310 nan 0.000 0.456 283 E N 0.936 121.121 120.200 -0.024 0.000 2.209 283 E HA -0.099 4.250 4.350 -0.000 0.000 0.196 283 E C 2.026 178.613 176.600 -0.022 0.000 0.993 283 E CA 1.453 57.841 56.400 -0.020 0.000 0.819 283 E CB -0.289 29.406 29.700 -0.008 0.000 0.745 283 E HN 0.737 nan 8.360 nan 0.000 0.477 284 I N -0.135 120.419 120.570 -0.026 0.000 2.400 284 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 284 I C 2.650 178.751 176.117 -0.027 0.000 1.109 284 I CA 0.482 61.770 61.300 -0.021 0.000 1.425 284 I CB -0.296 37.687 38.000 -0.028 0.000 1.094 284 I HN -0.045 nan 8.210 nan 0.000 0.425 285 R N 1.789 122.244 120.500 -0.075 0.000 2.117 285 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 285 R C 2.043 178.154 176.300 -0.315 0.000 1.143 285 R CA 1.888 57.899 56.100 -0.148 0.000 0.968 285 R CB -0.239 29.959 30.300 -0.169 0.000 0.863 285 R HN 0.304 nan 8.270 nan 0.000 0.444 286 N N 0.492 119.061 118.700 -0.217 0.000 2.025 286 N HA -0.183 4.557 4.740 -0.000 0.000 0.194 286 N C 1.549 177.045 175.510 -0.024 0.000 1.044 286 N CA 1.486 54.443 53.050 -0.156 0.000 0.851 286 N CB -0.547 37.904 38.487 -0.060 0.000 1.036 286 N HN 0.208 nan 8.380 nan 0.000 0.422 287 L N 0.849 122.081 121.223 0.015 0.000 2.079 287 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 287 L C 2.147 179.086 176.870 0.114 0.000 1.081 287 L CA 1.888 56.766 54.840 0.062 0.000 0.752 287 L CB -1.235 40.856 42.059 0.053 0.000 0.896 287 L HN 0.338 nan 8.230 nan 0.000 0.433 288 H N -1.130 117.949 119.070 0.016 0.000 2.422 288 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 288 H C 1.919 177.381 175.328 0.223 0.000 1.098 288 H CA 2.216 58.308 56.048 0.074 0.000 1.315 288 H CB -0.366 29.416 29.762 0.033 0.000 1.382 288 H HN 0.655 nan 8.280 nan 0.000 0.523 289 H N -1.350 117.769 119.070 0.081 0.000 2.567 289 H HA 0.018 4.574 4.556 -0.000 0.000 0.276 289 H C 1.347 176.769 175.328 0.158 0.000 1.016 289 H CA 0.660 56.797 56.048 0.149 0.000 1.186 289 H CB 0.424 30.292 29.762 0.177 0.000 1.351 289 H HN 0.409 nan 8.280 nan 0.000 0.605 290 I N -0.648 120.033 120.570 0.185 0.000 3.366 290 I HA -0.114 4.056 4.170 -0.000 0.000 0.267 290 I C 1.632 177.793 176.117 0.074 0.000 1.149 290 I CA 0.182 61.562 61.300 0.133 0.000 1.436 290 I CB 0.299 38.364 38.000 0.108 0.000 1.379 290 I HN 0.110 nan 8.210 nan 0.000 0.460 291 L N 1.378 122.635 121.223 0.055 0.000 2.450 291 L HA -0.025 4.315 4.340 -0.000 0.000 0.224 291 L C 1.108 177.983 176.870 0.009 0.000 1.149 291 L CA 0.808 55.674 54.840 0.044 0.000 0.816 291 L CB -1.335 40.764 42.059 0.066 0.000 0.932 291 L HN 0.552 nan 8.230 nan 0.000 0.449 292 G N 0.881 109.651 108.800 -0.050 0.000 2.372 292 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.297 292 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.297 292 G C 0.609 175.469 174.900 -0.068 0.000 1.005 292 G CA 0.247 45.293 45.100 -0.091 0.000 1.173 292 G HN 0.557 nan 8.290 nan 0.000 0.511 293 G N -0.440 108.319 108.800 -0.068 0.000 3.820 293 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 293 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 293 G C 0.876 175.893 174.900 0.194 0.000 1.152 293 G CA 0.854 46.011 45.100 0.094 0.000 0.921 293 G HN 1.670 nan 8.290 nan 0.000 0.544 294 A N 0.099 122.962 122.820 0.072 0.000 2.586 294 A HA 0.355 4.675 4.320 -0.000 0.000 0.231 294 A C 0.030 177.659 177.584 0.074 0.000 1.055 294 A CA 0.110 52.218 52.037 0.120 0.000 0.756 294 A CB 0.419 19.408 19.000 -0.017 0.000 0.988 294 A HN 0.736 nan 8.150 nan 0.000 0.509 295 L N 2.514 123.777 121.223 0.066 0.000 2.307 295 L HA 0.310 4.650 4.340 -0.000 0.000 0.282 295 L C 0.466 177.323 176.870 -0.021 0.000 1.051 295 L CA -0.468 54.380 54.840 0.013 0.000 0.804 295 L CB 0.967 43.028 42.059 0.004 0.000 1.197 295 L HN 0.832 nan 8.230 nan 0.000 0.431 296 N N 5.157 123.837 118.700 -0.032 0.000 2.518 296 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 296 N C -2.000 173.487 175.510 -0.039 0.000 1.196 296 N CA -1.098 51.924 53.050 -0.047 0.000 0.947 296 N CB 1.635 40.094 38.487 -0.046 0.000 1.098 296 N HN 0.465 nan 8.380 nan 0.000 0.450 297 P HA -0.158 nan 4.420 nan 0.000 0.214 297 P C 0.981 178.282 177.300 0.002 0.000 1.169 297 P CA 1.454 64.535 63.100 -0.031 0.000 0.908 297 P CB 0.162 31.832 31.700 -0.049 0.000 0.791 298 N N -0.459 118.231 118.700 -0.016 0.000 2.091 298 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 298 N C 1.704 177.236 175.510 0.037 0.000 1.021 298 N CA 1.861 54.912 53.050 0.001 0.000 0.862 298 N CB -0.743 37.725 38.487 -0.031 0.000 1.018 298 N HN 0.113 nan 8.380 nan 0.000 0.429 299 A N 1.423 124.246 122.820 0.005 0.000 1.858 299 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 299 A C 2.503 180.089 177.584 0.003 0.000 1.190 299 A CA 2.079 54.114 52.037 -0.004 0.000 0.617 299 A CB -1.002 17.984 19.000 -0.022 0.000 0.827 299 A HN 0.349 nan 8.150 nan 0.000 0.443 300 A N -1.191 121.631 122.820 0.004 0.000 1.869 300 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 300 A C 2.167 179.752 177.584 0.002 0.000 1.203 300 A CA 2.056 54.089 52.037 -0.006 0.000 0.638 300 A CB -1.189 17.807 19.000 -0.006 0.000 0.831 300 A HN 0.826 nan 8.150 nan 0.000 0.450 301 Y N 0.435 120.699 120.300 -0.060 0.000 2.081 301 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 301 Y C 2.103 177.962 175.900 -0.068 0.000 1.163 301 Y CA 2.154 60.219 58.100 -0.059 0.000 1.135 301 Y CB -0.456 37.970 38.460 -0.056 0.000 0.970 301 Y HN 0.238 nan 8.280 nan 0.000 0.498 302 L N -0.580 120.682 121.223 0.064 0.000 2.137 302 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 302 L C 2.326 179.105 176.870 -0.151 0.000 1.085 302 L CA 1.586 56.401 54.840 -0.043 0.000 0.760 302 L CB -0.560 41.498 42.059 -0.002 0.000 0.893 302 L HN 0.348 nan 8.230 nan 0.000 0.434 303 I N -0.456 120.038 120.570 -0.126 0.000 2.193 303 I HA -0.265 3.904 4.170 -0.000 0.000 0.240 303 I C 2.298 178.316 176.117 -0.166 0.000 1.084 303 I CA 1.201 62.433 61.300 -0.115 0.000 1.365 303 I CB -0.107 37.842 38.000 -0.084 0.000 1.064 303 I HN 0.061 nan 8.210 nan 0.000 0.410 304 I N -0.090 120.343 120.570 -0.229 0.000 2.194 304 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 304 I C 2.698 178.625 176.117 -0.316 0.000 1.093 304 I CA 1.381 62.522 61.300 -0.266 0.000 1.355 304 I CB -0.555 37.253 38.000 -0.320 0.000 1.046 304 I HN 0.221 nan 8.210 nan 0.000 0.413 305 R N 0.937 121.162 120.500 -0.458 0.000 2.075 305 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 305 R C 2.391 178.564 176.300 -0.212 0.000 1.126 305 R CA 1.596 57.468 56.100 -0.381 0.000 0.963 305 R CB -0.550 29.497 30.300 -0.422 0.000 0.858 305 R HN 0.452 nan 8.270 nan 0.000 0.435 306 G N 0.606 109.293 108.800 -0.188 0.000 2.418 306 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 306 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 306 G C 1.391 176.314 174.900 0.037 0.000 1.158 306 G CA 0.598 45.670 45.100 -0.047 0.000 0.771 306 G HN 0.248 nan 8.290 nan 0.000 0.545 307 M N 0.264 119.848 119.600 -0.027 0.000 2.630 307 M HA 0.075 4.555 4.480 -0.000 0.000 0.254 307 M C 2.031 178.331 176.300 -0.000 0.000 1.092 307 M CA 0.519 55.813 55.300 -0.010 0.000 1.087 307 M CB 0.052 32.616 32.600 -0.060 0.000 1.453 307 M HN 0.005 nan 8.290 nan 0.000 0.509 308 K N 0.164 120.552 120.400 -0.020 0.000 2.360 308 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 308 K C 1.394 178.067 176.600 0.121 0.000 1.046 308 K CA 1.328 57.614 56.287 -0.002 0.000 0.945 308 K CB -0.346 32.127 32.500 -0.046 0.000 0.750 308 K HN 0.406 nan 8.250 nan 0.000 0.464 309 T N -1.846 112.797 114.554 0.148 0.000 3.448 309 T HA 0.163 4.513 4.350 -0.000 0.000 0.271 309 T C 1.036 175.864 174.700 0.214 0.000 1.002 309 T CA -0.475 61.737 62.100 0.187 0.000 0.995 309 T CB 0.004 68.936 68.868 0.107 0.000 1.153 309 T HN -0.126 nan 8.240 nan 0.000 0.510 310 L N 2.725 124.117 121.223 0.282 0.000 1.961 310 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 310 L C 2.665 179.690 176.870 0.258 0.000 1.072 310 L CA 2.374 57.340 54.840 0.210 0.000 0.749 310 L CB -0.945 41.176 42.059 0.103 0.000 0.889 310 L HN 0.665 nan 8.230 nan 0.000 0.432 311 H N -0.075 119.000 119.070 0.009 0.000 2.265 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 311 H C 2.287 177.624 175.328 0.016 0.000 1.089 311 H CA 2.255 58.305 56.048 0.004 0.000 1.244 311 H CB -1.629 28.137 29.762 0.007 0.000 1.355 311 H HN 0.382 nan 8.280 nan 0.000 0.485 312 L N 0.362 121.358 121.223 -0.379 0.000 2.010 312 L HA -0.252 4.088 4.340 -0.000 0.000 0.219 312 L C 3.058 179.891 176.870 -0.062 0.000 1.077 312 L CA 2.276 56.957 54.840 -0.266 0.000 0.773 312 L CB -0.689 41.188 42.059 -0.304 0.000 0.892 312 L HN 0.265 nan 8.230 nan 0.000 0.436 313 R N -0.511 119.990 120.500 0.003 0.000 2.070 313 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 313 R C 2.265 178.613 176.300 0.081 0.000 1.137 313 R CA 1.397 57.532 56.100 0.057 0.000 0.945 313 R CB -0.587 29.765 30.300 0.087 0.000 0.845 313 R HN 0.189 nan 8.270 nan 0.000 0.430 314 V N 1.280 121.234 119.914 0.065 0.000 2.231 314 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 314 V C 2.420 178.532 176.094 0.030 0.000 1.054 314 V CA 1.930 64.242 62.300 0.020 0.000 1.015 314 V CB -0.739 31.060 31.823 -0.039 0.000 0.638 314 V HN 0.395 nan 8.190 nan 0.000 0.444 315 Q N -0.566 119.247 119.800 0.021 0.000 2.028 315 Q HA -0.419 3.921 4.340 -0.000 0.000 0.213 315 Q C 2.411 178.426 176.000 0.025 0.000 1.017 315 Q CA 2.918 58.730 55.803 0.015 0.000 0.875 315 Q CB -0.266 28.472 28.738 -0.001 0.000 0.962 315 Q HN 0.740 nan 8.270 nan 0.000 0.413 316 Q N 0.147 119.965 119.800 0.030 0.000 2.030 316 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 316 Q C 1.909 177.955 176.000 0.077 0.000 0.986 316 Q CA 2.220 58.048 55.803 0.043 0.000 0.843 316 Q CB -0.106 28.663 28.738 0.052 0.000 0.904 316 Q HN 0.409 nan 8.270 nan 0.000 0.420 317 Q N -0.346 119.529 119.800 0.126 0.000 2.084 317 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 317 Q C 2.023 178.129 176.000 0.177 0.000 0.978 317 Q CA 1.251 57.175 55.803 0.201 0.000 0.844 317 Q CB -0.210 28.703 28.738 0.292 0.000 0.898 317 Q HN 0.447 nan 8.270 nan 0.000 0.426 318 N N 0.145 118.926 118.700 0.135 0.000 2.192 318 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 318 N C 1.624 177.212 175.510 0.130 0.000 1.013 318 N CA 1.420 54.563 53.050 0.155 0.000 0.863 318 N CB -0.124 38.412 38.487 0.082 0.000 0.990 318 N HN 0.110 nan 8.380 nan 0.000 0.430 319 S N -0.316 115.408 115.700 0.040 0.000 2.311 319 S HA -0.032 4.438 4.470 -0.000 0.000 0.209 319 S C 1.997 176.510 174.600 -0.145 0.000 1.029 319 S CA 1.245 59.413 58.200 -0.054 0.000 0.968 319 S CB -0.871 62.273 63.200 -0.095 0.000 0.946 319 S HN 0.290 nan 8.310 nan 0.000 0.450 320 T N 3.069 117.546 114.554 -0.130 0.000 2.656 320 T HA -0.313 4.037 4.350 -0.000 0.000 0.262 320 T C 1.960 176.421 174.700 -0.400 0.000 1.070 320 T CA 1.856 63.875 62.100 -0.134 0.000 1.160 320 T CB -0.942 67.931 68.868 0.009 0.000 0.855 320 T HN 0.488 nan 8.240 nan 0.000 0.456 321 A N 1.501 124.105 122.820 -0.361 0.000 1.842 321 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 321 A C 2.247 179.523 177.584 -0.515 0.000 1.206 321 A CA 2.047 53.832 52.037 -0.419 0.000 0.630 321 A CB -1.191 17.891 19.000 0.137 0.000 0.839 321 A HN 0.426 nan 8.150 nan 0.000 0.447 322 L N 0.156 121.128 121.223 -0.418 0.000 1.976 322 L HA -0.277 4.063 4.340 -0.000 0.000 0.223 322 L C 2.494 179.175 176.870 -0.315 0.000 1.081 322 L CA 2.656 57.250 54.840 -0.410 0.000 0.784 322 L CB -1.034 40.998 42.059 -0.045 0.000 0.896 322 L HN 0.461 nan 8.230 nan 0.000 0.438 323 R N -1.438 118.903 120.500 -0.264 0.000 2.112 323 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 323 R C 2.196 178.427 176.300 -0.114 0.000 1.137 323 R CA 1.888 57.846 56.100 -0.236 0.000 0.944 323 R CB -0.637 29.365 30.300 -0.498 0.000 0.857 323 R HN 0.403 nan 8.270 nan 0.000 0.435 324 M N 0.258 119.789 119.600 -0.115 0.000 2.149 324 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 324 M C 2.355 178.553 176.300 -0.169 0.000 1.064 324 M CA 1.524 56.733 55.300 -0.151 0.000 1.102 324 M CB -1.140 31.119 32.600 -0.568 0.000 1.369 324 M HN 0.212 nan 8.290 nan 0.000 0.408 325 A N 0.093 122.773 122.820 -0.233 0.000 1.834 325 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 325 A C 2.045 179.551 177.584 -0.130 0.000 1.203 325 A CA 2.057 53.985 52.037 -0.183 0.000 0.621 325 A CB -0.952 17.827 19.000 -0.367 0.000 0.841 325 A HN 0.555 nan 8.150 nan 0.000 0.446 326 E N -0.381 119.738 120.200 -0.135 0.000 2.068 326 E HA -0.249 4.101 4.350 -0.000 0.000 0.207 326 E C 1.955 178.511 176.600 -0.073 0.000 1.032 326 E CA 1.633 57.976 56.400 -0.094 0.000 0.839 326 E CB -0.472 29.174 29.700 -0.090 0.000 0.758 326 E HN 0.665 nan 8.360 nan 0.000 0.457 327 I N 0.885 121.417 120.570 -0.062 0.000 2.185 327 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 327 I C 2.526 178.610 176.117 -0.054 0.000 1.088 327 I CA 1.274 62.551 61.300 -0.038 0.000 1.347 327 I CB -0.432 37.560 38.000 -0.015 0.000 1.041 327 I HN 0.186 nan 8.210 nan 0.000 0.415 328 L N 0.285 121.438 121.223 -0.116 0.000 2.017 328 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 328 L C 2.624 179.425 176.870 -0.115 0.000 1.073 328 L CA 1.511 56.234 54.840 -0.194 0.000 0.745 328 L CB -0.529 41.308 42.059 -0.369 0.000 0.894 328 L HN 0.258 nan 8.230 nan 0.000 0.432 329 E N 0.284 120.433 120.200 -0.084 0.000 2.070 329 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 329 E C 2.132 178.703 176.600 -0.050 0.000 1.004 329 E CA 1.587 57.951 56.400 -0.060 0.000 0.805 329 E CB -0.061 29.603 29.700 -0.060 0.000 0.744 329 E HN 0.445 nan 8.360 nan 0.000 0.451 330 A N 0.741 123.535 122.820 -0.044 0.000 1.933 330 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 330 A C 1.201 178.764 177.584 -0.036 0.000 1.175 330 A CA 0.857 52.867 52.037 -0.044 0.000 0.628 330 A CB -0.739 18.233 19.000 -0.047 0.000 0.814 330 A HN 0.476 nan 8.150 nan 0.000 0.444 331 H N 0.922 119.929 119.070 -0.106 0.000 3.064 331 H HA 0.014 4.570 4.556 -0.000 0.000 0.329 331 H C -1.364 173.907 175.328 -0.095 0.000 1.020 331 H CA -0.424 55.559 56.048 -0.109 0.000 1.402 331 H CB 1.055 30.726 29.762 -0.151 0.000 1.379 331 H HN 0.160 nan 8.280 nan 0.000 0.594 332 P HA -0.091 nan 4.420 nan 0.000 0.217 332 P C 0.851 178.199 177.300 0.079 0.000 1.151 332 P CA 1.280 64.343 63.100 -0.062 0.000 0.828 332 P CB 0.374 31.984 31.700 -0.151 0.000 0.788 333 K N -0.474 120.096 120.400 0.284 0.000 2.486 333 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 333 K C 0.363 176.992 176.600 0.048 0.000 1.033 333 K CA 0.212 56.590 56.287 0.151 0.000 1.004 333 K CB -0.178 32.397 32.500 0.125 0.000 0.798 333 K HN -0.011 nan 8.250 nan 0.000 0.495 334 V N 1.980 121.930 119.914 0.061 0.000 2.322 334 V HA 0.115 4.235 4.120 -0.000 0.000 0.258 334 V C 1.193 177.314 176.094 0.045 0.000 1.074 334 V CA -0.248 62.044 62.300 -0.013 0.000 0.909 334 V CB 0.830 32.581 31.823 -0.119 0.000 1.090 334 V HN 0.182 nan 8.190 nan 0.000 0.486 335 R N 2.929 123.483 120.500 0.090 0.000 2.080 335 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 335 R C 0.893 177.255 176.300 0.103 0.000 1.137 335 R CA 1.711 57.868 56.100 0.095 0.000 0.943 335 R CB 0.078 30.458 30.300 0.132 0.000 0.846 335 R HN 0.744 nan 8.270 nan 0.000 0.431 336 H N -1.748 117.357 119.070 0.058 0.000 3.016 336 H HA 0.477 5.033 4.556 -0.000 0.000 0.362 336 H C -1.783 173.545 175.328 0.001 0.000 1.233 336 H CA -0.904 55.122 56.048 -0.037 0.000 1.124 336 H CB 1.925 31.622 29.762 -0.108 0.000 1.850 336 H HN -0.062 nan 8.280 nan 0.000 0.549 337 V N 4.136 124.309 119.914 0.433 0.000 2.638 337 V HA 0.276 4.396 4.120 -0.000 0.000 0.306 337 V C -1.209 174.945 176.094 0.100 0.000 1.052 337 V CA -0.686 61.777 62.300 0.272 0.000 0.885 337 V CB 1.582 33.517 31.823 0.187 0.000 0.999 337 V HN 0.581 nan 8.190 nan 0.000 0.424 338 Y N 4.630 125.146 120.300 0.360 0.000 2.342 338 Y HA 0.723 5.273 4.550 -0.000 0.000 0.338 338 Y C -0.585 175.583 175.900 0.446 0.000 0.965 338 Y CA -0.726 57.581 58.100 0.346 0.000 1.159 338 Y CB 1.331 39.960 38.460 0.282 0.000 1.157 338 Y HN 0.649 nan 8.280 nan 0.000 0.486 339 Y N 5.285 125.829 120.300 0.406 0.000 2.294 339 Y HA 0.263 4.813 4.550 -0.000 0.000 0.316 339 Y C -2.503 173.341 175.900 -0.093 0.000 1.265 339 Y CA -2.316 55.880 58.100 0.160 0.000 1.149 339 Y CB 2.034 40.562 38.460 0.115 0.000 1.293 339 Y HN 0.264 nan 8.280 nan 0.000 0.416 340 P HA -0.114 nan 4.420 nan 0.000 0.217 340 P C 1.459 178.293 177.300 -0.777 0.000 1.148 340 P CA 2.385 65.004 63.100 -0.801 0.000 0.828 340 P CB 0.255 31.672 31.700 -0.472 0.000 0.783 341 G N -0.548 107.553 108.800 -1.165 0.000 2.432 341 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.219 341 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.219 341 G C 0.586 175.047 174.900 -0.732 0.000 1.135 341 G CA 0.251 44.508 45.100 -1.404 0.000 0.767 341 G HN 0.223 nan 8.290 nan 0.000 0.550 342 L N 0.297 121.322 121.223 -0.330 0.000 2.452 342 L HA 0.122 4.462 4.340 -0.000 0.000 0.267 342 L C 1.697 178.218 176.870 -0.583 0.000 1.188 342 L CA -0.406 54.247 54.840 -0.312 0.000 0.821 342 L CB 0.688 42.717 42.059 -0.050 0.000 1.102 342 L HN 0.155 nan 8.230 nan 0.000 0.470 343 Q N 0.623 120.182 119.800 -0.401 0.000 2.311 343 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 343 Q C 1.924 177.934 176.000 0.018 0.000 0.954 343 Q CA 1.245 56.946 55.803 -0.170 0.000 0.885 343 Q CB 0.135 28.875 28.738 0.004 0.000 0.963 343 Q HN 0.840 nan 8.270 nan 0.000 0.471 344 S N -0.022 115.669 115.700 -0.015 0.000 2.481 344 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 344 S C 0.832 175.485 174.600 0.088 0.000 0.996 344 S CA 0.183 58.395 58.200 0.020 0.000 0.942 344 S CB -0.320 62.861 63.200 -0.033 0.000 0.768 344 S HN 0.381 nan 8.310 nan 0.000 0.520 345 H N 3.461 122.555 119.070 0.039 0.000 2.886 345 H HA 0.112 4.667 4.556 -0.000 0.000 0.329 345 H C -1.807 173.610 175.328 0.149 0.000 1.044 345 H CA -1.370 54.736 56.048 0.096 0.000 1.456 345 H CB 1.009 30.810 29.762 0.064 0.000 1.464 345 H HN -0.040 nan 8.280 nan 0.000 0.573 346 P HA -0.193 nan 4.420 nan 0.000 0.217 346 P C 0.427 177.904 177.300 0.296 0.000 1.158 346 P CA 1.639 64.783 63.100 0.075 0.000 0.887 346 P CB 0.266 31.926 31.700 -0.067 0.000 0.792 347 E N -1.980 118.465 120.200 0.409 0.000 2.499 347 E HA 0.011 4.361 4.350 -0.000 0.000 0.207 347 E C 1.034 177.701 176.600 0.111 0.000 1.034 347 E CA -0.226 56.270 56.400 0.161 0.000 1.098 347 E CB -0.840 28.909 29.700 0.080 0.000 1.148 347 E HN 0.381 nan 8.360 nan 0.000 0.447 348 H N 3.210 122.411 119.070 0.219 0.000 2.387 348 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 348 H C 2.006 177.384 175.328 0.084 0.000 1.099 348 H CA 2.533 58.641 56.048 0.099 0.000 1.315 348 H CB -0.153 29.684 29.762 0.125 0.000 1.380 348 H HN 0.420 nan 8.280 nan 0.000 0.513 349 H N -0.714 118.286 119.070 -0.117 0.000 2.421 349 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 349 H C 2.310 177.594 175.328 -0.073 0.000 1.087 349 H CA 1.455 57.394 56.048 -0.180 0.000 1.330 349 H CB -0.701 29.012 29.762 -0.082 0.000 1.388 349 H HN 0.467 nan 8.280 nan 0.000 0.526 350 I N 1.219 121.467 120.570 -0.536 0.000 2.277 350 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 350 I C 3.058 179.110 176.117 -0.108 0.000 1.094 350 I CA 0.830 61.951 61.300 -0.299 0.000 1.393 350 I CB -0.421 37.387 38.000 -0.319 0.000 1.078 350 I HN 0.278 nan 8.210 nan 0.000 0.417 351 A N 0.921 123.712 122.820 -0.048 0.000 1.892 351 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 351 A C 2.368 180.049 177.584 0.161 0.000 1.188 351 A CA 1.948 54.043 52.037 0.097 0.000 0.631 351 A CB -0.635 18.500 19.000 0.226 0.000 0.822 351 A HN 0.299 nan 8.150 nan 0.000 0.447 352 K N -0.420 120.073 120.400 0.154 0.000 2.280 352 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 352 K C 2.112 178.734 176.600 0.038 0.000 1.047 352 K CA 1.632 58.000 56.287 0.134 0.000 0.942 352 K CB -0.081 32.389 32.500 -0.050 0.000 0.739 352 K HN 0.632 nan 8.250 nan 0.000 0.457 353 K N 0.593 120.991 120.400 -0.003 0.000 2.242 353 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 353 K C 1.705 178.293 176.600 -0.021 0.000 1.050 353 K CA 0.914 57.194 56.287 -0.012 0.000 0.981 353 K CB 0.214 32.705 32.500 -0.015 0.000 0.795 353 K HN 0.197 nan 8.250 nan 0.000 0.477 354 Q N -0.352 119.429 119.800 -0.031 0.000 2.350 354 Q HA 0.232 4.572 4.340 -0.000 0.000 0.225 354 Q C 0.526 176.487 176.000 -0.064 0.000 0.878 354 Q CA -0.189 55.590 55.803 -0.040 0.000 0.935 354 Q CB 0.309 29.026 28.738 -0.035 0.000 1.099 354 Q HN 0.151 nan 8.270 nan 0.000 0.527 355 M N 0.803 120.345 119.600 -0.097 0.000 2.753 355 M HA 0.321 4.801 4.480 -0.000 0.000 0.299 355 M C 0.410 176.567 176.300 -0.238 0.000 1.219 355 M CA -0.121 55.066 55.300 -0.188 0.000 0.900 355 M CB 2.000 34.422 32.600 -0.296 0.000 1.628 355 M HN 0.130 nan 8.290 nan 0.000 0.502 356 T N -3.265 111.109 114.554 -0.300 0.000 2.986 356 T HA 0.436 4.786 4.350 -0.000 0.000 0.264 356 T C 0.291 174.759 174.700 -0.386 0.000 0.964 356 T CA 0.083 62.029 62.100 -0.257 0.000 0.895 356 T CB 0.284 69.067 68.868 -0.141 0.000 1.163 356 T HN 0.817 nan 8.240 nan 0.000 0.517 357 G N 0.075 108.531 108.800 -0.572 0.000 2.725 357 G HA2 0.577 4.536 3.960 -0.000 0.000 0.288 357 G HA3 0.577 4.536 3.960 -0.000 0.000 0.288 357 G C -1.247 173.111 174.900 -0.902 0.000 1.399 357 G CA -0.947 43.805 45.100 -0.581 0.000 0.859 357 G HN 0.115 nan 8.290 nan 0.000 0.479 358 F N 0.886 120.835 119.950 -0.003 0.000 2.835 358 F HA 0.526 5.053 4.527 -0.000 0.000 0.342 358 F C 1.264 177.022 175.800 -0.070 0.000 1.202 358 F CA -0.081 57.827 58.000 -0.154 0.000 1.240 358 F CB 0.768 39.525 39.000 -0.404 0.000 1.005 358 F HN 1.089 nan 8.300 nan 0.000 0.507 359 G N 0.783 109.643 108.800 0.101 0.000 2.752 359 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.234 359 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.234 359 G C 0.853 175.980 174.900 0.379 0.000 1.367 359 G CA -0.236 44.959 45.100 0.159 0.000 0.879 359 G HN 0.740 nan 8.290 nan 0.000 0.563 360 G N -0.756 108.351 108.800 0.512 0.000 3.274 360 G HA2 0.697 4.657 3.960 -0.000 0.000 0.250 360 G HA3 0.697 4.657 3.960 -0.000 0.000 0.250 360 G C 0.505 175.816 174.900 0.685 0.000 1.024 360 G CA 1.302 46.767 45.100 0.609 0.000 0.840 360 G HN 1.916 nan 8.290 nan 0.000 0.522 361 A N 0.410 123.591 122.820 0.602 0.000 2.309 361 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 361 A C -0.862 177.012 177.584 0.484 0.000 1.165 361 A CA -0.300 51.989 52.037 0.420 0.000 0.821 361 A CB 1.452 20.601 19.000 0.249 0.000 1.102 361 A HN 0.351 nan 8.150 nan 0.000 0.500 362 V N 2.415 122.581 119.914 0.419 0.000 2.569 362 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 362 V C -0.004 176.316 176.094 0.376 0.000 1.044 362 V CA -0.410 62.193 62.300 0.504 0.000 0.874 362 V CB 1.932 34.135 31.823 0.632 0.000 1.002 362 V HN 0.921 nan 8.190 nan 0.000 0.424 363 S N 5.005 120.920 115.700 0.359 0.000 2.549 363 S HA 0.942 5.412 4.470 -0.000 0.000 0.297 363 S C -0.826 174.086 174.600 0.519 0.000 1.115 363 S CA -0.461 57.861 58.200 0.203 0.000 1.059 363 S CB 1.255 64.466 63.200 0.018 0.000 1.046 363 S HN 0.716 nan 8.310 nan 0.000 0.506 364 F N -0.742 119.432 119.950 0.373 0.000 2.672 364 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 364 F C -0.966 175.018 175.800 0.307 0.000 1.113 364 F CA -1.076 57.152 58.000 0.380 0.000 0.996 364 F CB 0.830 39.980 39.000 0.251 0.000 1.286 364 F HN 0.383 nan 8.300 nan 0.000 0.441 365 E N 2.593 123.110 120.200 0.528 0.000 2.283 365 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 365 E C -0.920 175.889 176.600 0.349 0.000 1.027 365 E CA -1.119 55.499 56.400 0.364 0.000 0.843 365 E CB 2.698 32.598 29.700 0.334 0.000 1.062 365 E HN 0.469 nan 8.360 nan 0.000 0.401 366 V N 1.955 122.023 119.914 0.257 0.000 2.539 366 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 366 V C 0.182 176.342 176.094 0.110 0.000 1.045 366 V CA -0.571 61.827 62.300 0.162 0.000 0.945 366 V CB 1.561 33.451 31.823 0.112 0.000 0.993 366 V HN 0.676 nan 8.190 nan 0.000 0.464 367 D N 2.928 123.368 120.400 0.068 0.000 2.662 367 D HA 0.436 5.076 4.640 -0.000 0.000 0.228 367 D C 0.401 176.734 176.300 0.055 0.000 1.093 367 D CA 1.007 55.044 54.000 0.061 0.000 1.075 367 D CB -0.427 40.400 40.800 0.045 0.000 1.122 367 D HN 0.786 nan 8.370 nan 0.000 0.475 368 G N 1.177 110.019 108.800 0.069 0.000 2.588 368 G HA2 0.333 4.293 3.960 -0.000 0.000 0.281 368 G HA3 0.333 4.293 3.960 -0.000 0.000 0.281 368 G C -1.317 173.629 174.900 0.077 0.000 1.223 368 G CA -0.381 44.759 45.100 0.067 0.000 0.871 368 G HN 0.327 nan 8.290 nan 0.000 0.492 369 D N -1.227 119.220 120.400 0.079 0.000 2.758 369 D HA 0.346 4.986 4.640 -0.000 0.000 0.279 369 D C 1.394 177.750 176.300 0.094 0.000 1.111 369 D CA -0.740 53.311 54.000 0.084 0.000 1.109 369 D CB 0.756 41.600 40.800 0.074 0.000 1.428 369 D HN 0.339 nan 8.370 nan 0.000 0.586 370 L N -0.228 121.057 121.223 0.102 0.000 1.957 370 L HA -0.218 4.122 4.340 -0.000 0.000 0.228 370 L C 2.296 179.215 176.870 0.081 0.000 1.086 370 L CA 1.719 56.623 54.840 0.108 0.000 0.796 370 L CB -0.876 41.270 42.059 0.145 0.000 0.900 370 L HN 0.456 nan 8.230 nan 0.000 0.439 371 L N -0.321 120.947 121.223 0.074 0.000 2.081 371 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 371 L C 2.587 179.496 176.870 0.066 0.000 1.080 371 L CA 2.216 57.090 54.840 0.057 0.000 0.754 371 L CB -1.730 40.362 42.059 0.054 0.000 0.893 371 L HN 0.433 nan 8.230 nan 0.000 0.433 372 T N -1.118 113.482 114.554 0.078 0.000 2.701 372 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 372 T C 1.857 176.634 174.700 0.128 0.000 1.040 372 T CA 1.867 64.021 62.100 0.090 0.000 1.147 372 T CB -0.230 68.686 68.868 0.080 0.000 0.865 372 T HN 0.325 nan 8.240 nan 0.000 0.426 373 T N 2.155 116.790 114.554 0.135 0.000 2.699 373 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 373 T C 2.331 177.146 174.700 0.192 0.000 1.036 373 T CA 1.275 63.492 62.100 0.195 0.000 1.147 373 T CB -0.626 68.336 68.868 0.157 0.000 0.862 373 T HN 0.431 nan 8.240 nan 0.000 0.446 374 A N 1.723 124.602 122.820 0.099 0.000 1.865 374 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 374 A C 2.201 179.818 177.584 0.055 0.000 1.191 374 A CA 2.224 54.285 52.037 0.039 0.000 0.623 374 A CB -0.724 18.276 19.000 -0.001 0.000 0.826 374 A HN 0.506 nan 8.150 nan 0.000 0.444 375 K N -1.569 118.881 120.400 0.083 0.000 2.127 375 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 375 K C 1.757 178.445 176.600 0.147 0.000 1.047 375 K CA 1.974 58.315 56.287 0.090 0.000 0.927 375 K CB -0.361 32.196 32.500 0.095 0.000 0.716 375 K HN 0.455 nan 8.250 nan 0.000 0.450 376 F N 1.424 121.395 119.950 0.035 0.000 2.031 376 F HA -0.203 4.324 4.527 -0.000 0.000 0.295 376 F C 2.028 177.856 175.800 0.048 0.000 1.133 376 F CA 1.800 59.831 58.000 0.052 0.000 1.188 376 F CB -1.123 37.928 39.000 0.085 0.000 0.974 376 F HN -0.062 nan 8.300 nan 0.000 0.473 377 V N -0.506 119.189 119.914 -0.365 0.000 2.392 377 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 377 V C 1.965 177.894 176.094 -0.276 0.000 1.059 377 V CA 2.525 64.526 62.300 -0.500 0.000 1.051 377 V CB -1.153 30.493 31.823 -0.294 0.000 0.658 377 V HN 0.301 nan 8.190 nan 0.000 0.455 378 D N 1.066 121.382 120.400 -0.139 0.000 2.218 378 D HA 0.005 4.645 4.640 -0.000 0.000 0.204 378 D C 2.214 178.469 176.300 -0.075 0.000 0.976 378 D CA 1.732 55.678 54.000 -0.090 0.000 0.853 378 D CB -0.285 40.489 40.800 -0.044 0.000 0.939 378 D HN 0.644 nan 8.370 nan 0.000 0.481 379 A N 0.181 122.967 122.820 -0.057 0.000 1.970 379 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 379 A C 1.167 178.725 177.584 -0.044 0.000 1.170 379 A CA 0.129 52.157 52.037 -0.015 0.000 0.645 379 A CB -0.481 18.560 19.000 0.068 0.000 0.816 379 A HN 0.179 nan 8.150 nan 0.000 0.447 380 L N 0.029 121.181 121.223 -0.120 0.000 2.529 380 L HA -0.039 4.301 4.340 -0.000 0.000 0.287 380 L C 1.353 178.170 176.870 -0.088 0.000 1.241 380 L CA 0.089 54.867 54.840 -0.102 0.000 0.857 380 L CB 0.294 42.242 42.059 -0.186 0.000 1.113 380 L HN 0.280 nan 8.230 nan 0.000 0.504 381 K N 2.378 122.742 120.400 -0.061 0.000 2.399 381 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 381 K C 1.537 178.065 176.600 -0.121 0.000 1.117 381 K CA 0.441 56.679 56.287 -0.081 0.000 0.965 381 K CB 0.584 33.055 32.500 -0.049 0.000 0.983 381 K HN 0.514 nan 8.250 nan 0.000 0.531 382 I N 2.292 122.810 120.570 -0.088 0.000 2.364 382 I HA -0.020 4.150 4.170 -0.000 0.000 0.241 382 I C -1.486 174.510 176.117 -0.202 0.000 1.082 382 I CA -0.208 61.027 61.300 -0.110 0.000 1.401 382 I CB -0.810 37.193 38.000 0.005 0.000 1.126 382 I HN -0.013 nan 8.210 nan 0.000 0.429 383 P HA -0.039 nan 4.420 nan 0.000 0.272 383 P C -1.389 175.753 177.300 -0.263 0.000 1.230 383 P CA 0.450 63.425 63.100 -0.210 0.000 0.788 383 P CB 0.264 31.738 31.700 -0.377 0.000 0.949 384 Y N 0.114 120.319 120.300 -0.158 0.000 2.320 384 Y HA 0.315 4.864 4.550 -0.000 0.000 0.334 384 Y C 1.053 176.852 175.900 -0.169 0.000 1.055 384 Y CA -0.503 57.516 58.100 -0.134 0.000 1.143 384 Y CB 0.758 39.157 38.460 -0.102 0.000 1.193 384 Y HN 0.132 nan 8.280 nan 0.000 0.477 385 I N 4.380 124.953 120.570 0.006 0.000 2.406 385 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 385 I C 0.206 176.297 176.117 -0.043 0.000 1.101 385 I CA 0.322 61.581 61.300 -0.069 0.000 1.334 385 I CB -0.504 37.445 38.000 -0.084 0.000 1.421 385 I HN 0.728 nan 8.210 nan 0.000 0.513 386 A N 7.966 130.748 122.820 -0.063 0.000 2.515 386 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 386 A C -2.874 174.676 177.584 -0.058 0.000 1.065 386 A CA -0.978 51.023 52.037 -0.061 0.000 0.641 386 A CB 1.033 19.991 19.000 -0.070 0.000 1.306 386 A HN 0.359 nan 8.150 nan 0.000 0.441 387 P HA 0.528 nan 4.420 nan 0.000 0.318 387 P C 0.494 177.763 177.300 -0.052 0.000 1.309 387 P CA 0.885 63.969 63.100 -0.027 0.000 0.736 387 P CB 0.350 32.035 31.700 -0.026 0.000 1.440 388 S N -2.384 113.271 115.700 -0.076 0.000 3.769 388 S HA -0.011 4.459 4.470 -0.000 0.000 0.656 388 S C -0.833 173.709 174.600 -0.096 0.000 1.960 388 S CA 0.733 58.787 58.200 -0.244 0.000 2.104 388 S CB -1.448 61.585 63.200 -0.277 0.000 0.328 388 S HN 0.664 nan 8.310 nan 0.000 1.640 389 F N -2.934 116.850 119.950 -0.277 0.000 2.952 389 F HA 0.601 5.128 4.527 -0.000 0.000 0.329 389 F C 0.752 176.246 175.800 -0.511 0.000 1.137 389 F CA 0.017 57.840 58.000 -0.297 0.000 0.889 389 F CB 0.586 39.450 39.000 -0.225 0.000 1.335 389 F HN 1.844 nan 8.300 nan 0.000 0.449 390 G N -0.487 108.174 108.800 -0.231 0.000 2.176 390 G HA2 0.248 4.208 3.960 -0.000 0.000 0.232 390 G HA3 0.248 4.208 3.960 -0.000 0.000 0.232 390 G C 0.300 175.077 174.900 -0.204 0.000 0.986 390 G CA 0.019 44.712 45.100 -0.679 0.000 0.643 390 G HN 1.820 nan 8.290 nan 0.000 0.522 391 G N -1.285 107.436 108.800 -0.131 0.000 2.477 391 G HA2 0.455 4.415 3.960 -0.000 0.000 0.304 391 G HA3 0.455 4.415 3.960 -0.000 0.000 0.304 391 G C 1.297 176.184 174.900 -0.022 0.000 1.175 391 G CA 0.380 45.425 45.100 -0.092 0.000 0.907 391 G HN 0.660 nan 8.290 nan 0.000 0.509 392 C N -0.356 118.887 119.300 -0.095 0.000 2.411 392 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 392 C C 1.296 176.315 174.990 0.048 0.000 1.288 392 C CA 0.461 59.457 59.018 -0.037 0.000 1.764 392 C CB -1.032 26.631 27.740 -0.130 0.000 1.974 392 C HN 0.666 nan 8.230 nan 0.000 0.498 393 E N 0.988 121.216 120.200 0.048 0.000 2.354 393 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 393 E C 0.080 176.760 176.600 0.134 0.000 1.036 393 E CA 0.189 56.664 56.400 0.126 0.000 0.876 393 E CB 0.513 30.313 29.700 0.166 0.000 1.009 393 E HN 0.176 nan 8.360 nan 0.000 0.416 394 S N 1.690 117.481 115.700 0.152 0.000 2.584 394 S HA 0.504 4.974 4.470 -0.000 0.000 0.273 394 S C -0.152 174.448 174.600 0.000 0.000 1.311 394 S CA -0.443 57.824 58.200 0.111 0.000 1.034 394 S CB 0.227 63.539 63.200 0.188 0.000 0.939 394 S HN 0.301 nan 8.310 nan 0.000 0.513 395 I N 2.290 122.768 120.570 -0.153 0.000 2.769 395 I HA 0.569 4.739 4.170 -0.000 0.000 0.298 395 I C -0.923 174.910 176.117 -0.473 0.000 1.128 395 I CA -0.969 60.207 61.300 -0.207 0.000 1.031 395 I CB 2.181 40.131 38.000 -0.082 0.000 1.235 395 I HN 0.342 nan 8.210 nan 0.000 0.423 396 V N 0.566 120.227 119.914 -0.422 0.000 3.078 396 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 396 V C -1.517 174.422 176.094 -0.259 0.000 1.138 396 V CA -0.517 61.497 62.300 -0.476 0.000 1.007 396 V CB 2.220 33.678 31.823 -0.609 0.000 1.045 396 V HN 0.896 nan 8.190 nan 0.000 0.432 397 D N 1.092 121.364 120.400 -0.214 0.000 2.683 397 D HA 0.218 4.858 4.640 -0.000 0.000 0.246 397 D C -1.404 174.829 176.300 -0.111 0.000 1.238 397 D CA -0.518 53.403 54.000 -0.133 0.000 0.759 397 D CB 2.373 43.126 40.800 -0.080 0.000 1.349 397 D HN 0.616 nan 8.370 nan 0.000 0.426 398 Q N 1.200 120.957 119.800 -0.072 0.000 2.563 398 Q HA 0.299 4.639 4.340 -0.000 0.000 0.232 398 Q C -1.766 174.245 176.000 0.018 0.000 1.106 398 Q CA -2.008 53.772 55.803 -0.037 0.000 0.913 398 Q CB 1.484 30.204 28.738 -0.030 0.000 1.175 398 Q HN 0.185 nan 8.270 nan 0.000 0.540 399 P HA -0.354 nan 4.420 nan 0.000 0.222 399 P C 0.901 178.348 177.300 0.246 0.000 1.157 399 P CA 2.081 65.258 63.100 0.129 0.000 0.905 399 P CB 0.210 31.935 31.700 0.042 0.000 0.792 400 A N -1.411 121.506 122.820 0.162 0.000 1.927 400 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 400 A C 2.193 180.013 177.584 0.394 0.000 1.185 400 A CA 2.366 54.546 52.037 0.238 0.000 0.639 400 A CB -1.523 17.593 19.000 0.193 0.000 0.820 400 A HN 0.239 nan 8.150 nan 0.000 0.451 401 I N -2.960 117.759 120.570 0.248 0.000 2.685 401 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 401 I C 2.390 178.580 176.117 0.121 0.000 1.102 401 I CA 0.824 62.215 61.300 0.153 0.000 1.442 401 I CB -0.353 37.506 38.000 -0.235 0.000 1.194 401 I HN 0.214 nan 8.210 nan 0.000 0.448 402 M N 1.111 120.747 119.600 0.061 0.000 2.108 402 M HA -0.205 4.275 4.480 -0.000 0.000 0.257 402 M C 1.313 177.655 176.300 0.070 0.000 1.071 402 M CA 1.825 57.150 55.300 0.042 0.000 1.093 402 M CB -0.579 32.037 32.600 0.028 0.000 1.345 402 M HN 0.213 nan 8.290 nan 0.000 0.403 403 S N -2.727 113.047 115.700 0.123 0.000 3.073 403 S HA 0.286 4.756 4.470 -0.000 0.000 0.252 403 S C -0.272 174.169 174.600 -0.264 0.000 0.953 403 S CA -0.516 57.659 58.200 -0.041 0.000 1.105 403 S CB -0.051 63.101 63.200 -0.081 0.000 1.070 403 S HN 0.496 nan 8.310 nan 0.000 0.574 404 Y N -1.531 118.853 120.300 0.139 0.000 2.861 404 Y HA 0.267 4.817 4.550 -0.000 0.000 0.284 404 Y C 0.981 176.990 175.900 0.182 0.000 1.006 404 Y CA -1.034 57.145 58.100 0.131 0.000 1.245 404 Y CB 0.095 38.623 38.460 0.114 0.000 1.415 404 Y HN 0.511 nan 8.280 nan 0.000 0.586 405 W N 3.119 124.489 121.300 0.116 0.000 2.538 405 W HA -0.156 4.504 4.660 -0.000 0.000 0.254 405 W C 1.086 177.640 176.519 0.058 0.000 1.249 405 W CA 2.005 59.397 57.345 0.078 0.000 1.253 405 W CB 0.244 29.732 29.460 0.048 0.000 1.130 405 W HN 0.348 nan 8.180 nan 0.000 0.618 406 D N 0.295 120.752 120.400 0.096 0.000 2.363 406 D HA -0.072 4.568 4.640 -0.000 0.000 0.220 406 D C 0.730 176.997 176.300 -0.055 0.000 0.994 406 D CA 0.579 54.577 54.000 -0.002 0.000 0.890 406 D CB -0.435 40.378 40.800 0.022 0.000 0.906 406 D HN 0.159 nan 8.370 nan 0.000 0.530 407 L N 0.705 121.901 121.223 -0.044 0.000 2.331 407 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 407 L C 0.671 177.458 176.870 -0.139 0.000 1.015 407 L CA -1.119 53.698 54.840 -0.039 0.000 0.807 407 L CB 1.793 43.897 42.059 0.076 0.000 1.293 407 L HN -0.082 nan 8.230 nan 0.000 0.451 408 S N -0.684 114.955 115.700 -0.103 0.000 2.601 408 S HA 0.075 4.545 4.470 -0.000 0.000 0.271 408 S C 0.588 175.127 174.600 -0.101 0.000 1.305 408 S CA -0.524 57.598 58.200 -0.130 0.000 1.022 408 S CB 1.531 64.680 63.200 -0.086 0.000 0.940 408 S HN 0.693 nan 8.310 nan 0.000 0.525 409 Q N 2.288 122.021 119.800 -0.112 0.000 2.197 409 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 409 Q C 1.796 177.775 176.000 -0.036 0.000 0.993 409 Q CA 2.687 58.453 55.803 -0.062 0.000 0.883 409 Q CB -0.669 28.042 28.738 -0.044 0.000 0.916 409 Q HN 0.898 nan 8.270 nan 0.000 0.418 410 S N 0.144 115.819 115.700 -0.042 0.000 2.335 410 S HA -0.103 4.367 4.470 -0.000 0.000 0.217 410 S C 1.521 176.097 174.600 -0.041 0.000 1.032 410 S CA 0.937 59.115 58.200 -0.037 0.000 0.985 410 S CB -0.562 62.616 63.200 -0.037 0.000 0.896 410 S HN 0.398 nan 8.310 nan 0.000 0.445 411 D N 1.289 121.668 120.400 -0.035 0.000 2.265 411 D HA -0.021 4.618 4.640 -0.000 0.000 0.208 411 D C 2.094 178.394 176.300 0.000 0.000 0.977 411 D CA 0.658 54.646 54.000 -0.021 0.000 0.871 411 D CB -0.205 40.595 40.800 0.000 0.000 0.925 411 D HN 0.356 nan 8.370 nan 0.000 0.485 412 R N 0.337 120.835 120.500 -0.003 0.000 2.055 412 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 412 R C 2.203 178.483 176.300 -0.034 0.000 1.143 412 R CA 1.096 57.195 56.100 -0.002 0.000 0.945 412 R CB -0.334 29.968 30.300 0.003 0.000 0.841 412 R HN 0.066 nan 8.270 nan 0.000 0.429 413 A N 1.317 124.117 122.820 -0.032 0.000 2.131 413 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 413 A C 1.887 179.425 177.584 -0.077 0.000 1.158 413 A CA 1.242 53.258 52.037 -0.034 0.000 0.665 413 A CB -0.366 18.619 19.000 -0.026 0.000 0.795 413 A HN 0.239 nan 8.150 nan 0.000 0.460 414 K N -2.089 118.237 120.400 -0.124 0.000 2.362 414 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 414 K C -0.451 175.852 176.600 -0.495 0.000 1.045 414 K CA 1.084 57.197 56.287 -0.290 0.000 0.936 414 K CB -0.149 32.167 32.500 -0.307 0.000 0.747 414 K HN 0.582 nan 8.250 nan 0.000 0.467 415 Y N -0.648 119.637 120.300 -0.024 0.000 2.555 415 Y HA 0.222 4.772 4.550 -0.000 0.000 0.317 415 Y C 0.821 176.729 175.900 0.013 0.000 0.928 415 Y CA -0.378 57.717 58.100 -0.009 0.000 1.116 415 Y CB 0.922 39.380 38.460 -0.005 0.000 1.169 415 Y HN 0.157 nan 8.280 nan 0.000 0.627 416 G N 0.333 109.195 108.800 0.103 0.000 2.413 416 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.259 416 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.259 416 G C 0.409 175.424 174.900 0.192 0.000 1.003 416 G CA 0.486 45.640 45.100 0.090 0.000 0.629 416 G HN 0.289 nan 8.290 nan 0.000 0.548 417 I N 2.074 122.696 120.570 0.086 0.000 2.792 417 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 417 I C 0.957 177.079 176.117 0.008 0.000 1.166 417 I CA 0.711 61.981 61.300 -0.051 0.000 1.375 417 I CB -0.515 37.261 38.000 -0.372 0.000 1.421 417 I HN 0.148 nan 8.210 nan 0.000 0.544 418 M N 5.112 124.749 119.600 0.060 0.000 2.598 418 M HA 0.254 4.734 4.480 -0.000 0.000 0.317 418 M C 0.909 177.259 176.300 0.084 0.000 1.201 418 M CA -0.572 54.775 55.300 0.078 0.000 0.971 418 M CB 1.232 33.897 32.600 0.109 0.000 1.657 418 M HN 0.310 nan 8.290 nan 0.000 0.470 419 D N 0.528 120.988 120.400 0.100 0.000 2.348 419 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 419 D C 1.150 177.514 176.300 0.108 0.000 0.970 419 D CA 0.992 55.063 54.000 0.119 0.000 0.889 419 D CB -0.141 40.739 40.800 0.133 0.000 0.912 419 D HN 0.616 nan 8.370 nan 0.000 0.524 420 N N 0.113 118.879 118.700 0.110 0.000 2.387 420 N HA 0.000 4.740 4.740 -0.000 0.000 0.176 420 N C 0.493 176.071 175.510 0.114 0.000 1.022 420 N CA -0.320 52.805 53.050 0.125 0.000 0.883 420 N CB 0.032 38.605 38.487 0.143 0.000 1.019 420 N HN -0.007 nan 8.380 nan 0.000 0.435 421 L N 2.356 123.636 121.223 0.095 0.000 2.706 421 L HA 0.006 4.346 4.340 -0.000 0.000 0.282 421 L C -0.717 176.113 176.870 -0.067 0.000 1.219 421 L CA 0.443 55.303 54.840 0.034 0.000 0.935 421 L CB 0.006 42.063 42.059 -0.003 0.000 1.204 421 L HN -0.105 nan 8.230 nan 0.000 0.491 422 V N 6.877 126.662 119.914 -0.215 0.000 2.604 422 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 422 V C 0.077 175.901 176.094 -0.451 0.000 1.043 422 V CA -0.830 61.253 62.300 -0.362 0.000 0.888 422 V CB 1.898 33.400 31.823 -0.535 0.000 0.995 422 V HN 0.727 nan 8.190 nan 0.000 0.429 423 R N 3.480 123.809 120.500 -0.285 0.000 2.275 423 R HA 0.392 4.732 4.340 -0.000 0.000 0.326 423 R C -1.778 174.420 176.300 -0.170 0.000 0.973 423 R CA -0.455 55.526 56.100 -0.200 0.000 0.854 423 R CB 0.959 31.172 30.300 -0.146 0.000 1.156 423 R HN 0.573 nan 8.270 nan 0.000 0.487 424 F N 2.414 122.225 119.950 -0.231 0.000 2.361 424 F HA 0.199 4.726 4.527 -0.000 0.000 0.364 424 F C 0.220 175.798 175.800 -0.369 0.000 1.120 424 F CA -0.326 57.486 58.000 -0.314 0.000 1.102 424 F CB 1.551 40.335 39.000 -0.360 0.000 1.183 424 F HN 0.268 nan 8.300 nan 0.000 0.476 425 S N 7.317 122.928 115.700 -0.149 0.000 2.543 425 S HA 0.383 4.853 4.470 -0.000 0.000 0.299 425 S C -0.464 174.238 174.600 0.170 0.000 1.125 425 S CA -0.549 57.693 58.200 0.070 0.000 1.098 425 S CB -0.767 62.493 63.200 0.100 0.000 1.063 425 S HN 0.365 nan 8.310 nan 0.000 0.493 426 F N 3.383 123.666 119.950 0.555 0.000 2.578 426 F HA 0.324 4.851 4.527 -0.000 0.000 0.376 426 F C 1.635 177.634 175.800 0.332 0.000 1.085 426 F CA 0.634 58.926 58.000 0.486 0.000 1.260 426 F CB 0.189 39.386 39.000 0.328 0.000 1.095 426 F HN 0.645 nan 8.300 nan 0.000 0.573 427 G N 1.561 110.629 108.800 0.447 0.000 3.022 427 G HA2 0.257 4.217 3.960 -0.000 0.000 0.157 427 G HA3 0.257 4.217 3.960 -0.000 0.000 0.157 427 G C 0.379 175.435 174.900 0.261 0.000 1.691 427 G CA -0.177 45.094 45.100 0.285 0.000 1.079 427 G HN 0.470 nan 8.290 nan 0.000 0.549 428 V N 0.180 120.203 119.914 0.181 0.000 3.398 428 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 428 V C 0.244 176.413 176.094 0.125 0.000 1.496 428 V CA 0.084 62.469 62.300 0.143 0.000 1.044 428 V CB 0.176 32.053 31.823 0.090 0.000 0.880 428 V HN 0.546 nan 8.190 nan 0.000 0.443 429 E N 0.901 121.183 120.200 0.137 0.000 2.442 429 E HA 0.038 4.388 4.350 -0.000 0.000 0.260 429 E C -0.043 176.626 176.600 0.115 0.000 1.148 429 E CA 0.185 56.652 56.400 0.111 0.000 0.976 429 E CB 0.258 30.025 29.700 0.112 0.000 0.967 429 E HN 0.295 nan 8.360 nan 0.000 0.454 430 D N 0.033 120.487 120.400 0.089 0.000 2.488 430 D HA -0.075 4.565 4.640 -0.000 0.000 0.238 430 D C 0.191 176.557 176.300 0.111 0.000 1.138 430 D CA 0.183 54.242 54.000 0.098 0.000 0.873 430 D CB 0.338 41.180 40.800 0.070 0.000 1.183 430 D HN 0.362 nan 8.370 nan 0.000 0.458 431 F N 3.212 123.160 119.950 -0.004 0.000 2.011 431 F HA -0.280 4.247 4.527 -0.000 0.000 0.296 431 F C 1.864 177.647 175.800 -0.028 0.000 1.144 431 F CA 1.813 59.791 58.000 -0.038 0.000 1.185 431 F CB -0.289 38.672 39.000 -0.065 0.000 0.961 431 F HN 0.454 nan 8.300 nan 0.000 0.485 432 D N 0.400 120.773 120.400 -0.046 0.000 2.157 432 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 432 D C 1.982 178.180 176.300 -0.170 0.000 1.004 432 D CA 1.898 55.813 54.000 -0.142 0.000 0.854 432 D CB -0.740 40.070 40.800 0.017 0.000 0.936 432 D HN 0.402 nan 8.370 nan 0.000 0.446 433 D N 0.066 120.418 120.400 -0.079 0.000 2.123 433 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 433 D C 2.423 178.681 176.300 -0.070 0.000 0.992 433 D CA 0.440 54.410 54.000 -0.049 0.000 0.833 433 D CB -0.195 40.604 40.800 -0.002 0.000 0.954 433 D HN 0.240 nan 8.370 nan 0.000 0.455 434 L N 0.590 121.748 121.223 -0.109 0.000 2.044 434 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 434 L C 2.550 179.313 176.870 -0.178 0.000 1.075 434 L CA 1.051 55.847 54.840 -0.074 0.000 0.747 434 L CB -0.334 41.711 42.059 -0.023 0.000 0.903 434 L HN -0.047 nan 8.230 nan 0.000 0.435 435 K N 0.533 120.670 120.400 -0.438 0.000 2.009 435 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 435 K C 2.132 178.613 176.600 -0.198 0.000 1.049 435 K CA 1.686 57.713 56.287 -0.433 0.000 0.929 435 K CB -0.246 31.829 32.500 -0.709 0.000 0.714 435 K HN 0.244 nan 8.250 nan 0.000 0.440 436 A N 1.503 124.225 122.820 -0.162 0.000 1.903 436 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 436 A C 1.943 179.510 177.584 -0.029 0.000 1.191 436 A CA 2.385 54.379 52.037 -0.073 0.000 0.638 436 A CB -1.094 17.872 19.000 -0.055 0.000 0.823 436 A HN 0.656 nan 8.150 nan 0.000 0.451 437 D N -0.188 120.200 120.400 -0.019 0.000 2.087 437 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 437 D C 1.826 178.171 176.300 0.075 0.000 0.993 437 D CA 1.703 55.721 54.000 0.029 0.000 0.828 437 D CB -0.316 40.512 40.800 0.047 0.000 0.968 437 D HN 0.468 nan 8.370 nan 0.000 0.448 438 I N 0.077 120.695 120.570 0.081 0.000 2.118 438 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 438 I C 2.577 178.771 176.117 0.129 0.000 1.070 438 I CA 0.918 62.314 61.300 0.160 0.000 1.327 438 I CB -0.413 37.618 38.000 0.053 0.000 1.034 438 I HN 0.132 nan 8.210 nan 0.000 0.405 439 L N 0.183 121.424 121.223 0.029 0.000 2.012 439 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 439 L C 2.752 179.663 176.870 0.067 0.000 1.073 439 L CA 1.500 56.357 54.840 0.029 0.000 0.748 439 L CB -0.866 41.206 42.059 0.022 0.000 0.891 439 L HN 0.394 nan 8.230 nan 0.000 0.431 440 Q N 0.424 120.262 119.800 0.062 0.000 2.325 440 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 440 Q C 1.922 177.984 176.000 0.102 0.000 0.988 440 Q CA 2.017 57.860 55.803 0.066 0.000 0.887 440 Q CB 0.058 28.823 28.738 0.046 0.000 0.915 440 Q HN 0.574 nan 8.270 nan 0.000 0.440 441 A N 0.320 123.241 122.820 0.167 0.000 1.924 441 A HA 0.108 4.427 4.320 -0.000 0.000 0.211 441 A C 1.935 179.657 177.584 0.231 0.000 1.198 441 A CA 0.036 52.236 52.037 0.272 0.000 0.657 441 A CB -0.357 18.905 19.000 0.437 0.000 0.852 441 A HN 0.360 nan 8.150 nan 0.000 0.454 442 L N 0.245 121.520 121.223 0.087 0.000 2.740 442 L HA -0.144 4.196 4.340 -0.000 0.000 0.242 442 L C 0.589 177.451 176.870 -0.014 0.000 1.175 442 L CA 0.693 55.399 54.840 -0.223 0.000 0.859 442 L CB -0.268 41.447 42.059 -0.573 0.000 0.992 442 L HN 0.331 nan 8.230 nan 0.000 0.454 443 D N -2.953 117.488 120.400 0.069 0.000 2.473 443 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 443 D C 1.594 177.936 176.300 0.069 0.000 1.106 443 D CA 0.254 54.304 54.000 0.083 0.000 0.854 443 D CB 0.406 41.254 40.800 0.079 0.000 1.192 443 D HN -0.123 nan 8.370 nan 0.000 0.503 444 S N 0.318 116.068 115.700 0.083 0.000 2.803 444 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 444 S C 0.611 175.258 174.600 0.078 0.000 0.953 444 S CA 0.077 58.323 58.200 0.078 0.000 0.983 444 S CB -0.065 63.188 63.200 0.088 0.000 0.784 444 S HN 0.153 nan 8.310 nan 0.000 0.498 445 I N 0.000 120.610 120.570 0.066 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.334 61.300 0.057 0.000 1.566 445 I CB 0.000 38.024 38.000 0.040 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494